material_id stringlengths 6 9 | formula stringlengths 2 10 | nsites int64 2 20 | space_group int64 1 229 | volume float64 14 597 | structure stringlengths 230 1.04k | band_gap float64 0.11 8.32 | cif stringlengths 932 2.55k | meta stringlengths 1.73k 3.81k | poscar stringlengths 164 714 | e_electronic stringlengths 66 191 | e_total stringlengths 70 196 | n float64 1.28 16 | poly_electronic float64 1.63 257 | poly_total float64 2.08 278 | log(poly_total) float64 0.32 2.44 | pot_ferroelectric bool 2
classes |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-13682 | PdS2 | 12 | 61 | 264.892581 | Full Formula (Pd4 S8)
Reduced Formula: PdS2
abc : 5.501706 5.593919 8.607088
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Pd 0.5 0 0.5
1 Pd 0 0.5 0.5
2 Pd 0.5 0.5 0
... | 0.6 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 61, u'material_id': u'mp-13682', u'point_... | Pd4 S8
1.0
5.501706 0.000000 0.000000
0.000000 5.593919 0.000000
0.000000 0.000000 8.607088
Pd S
4 8
direct
0.500000 0.000000 0.500000 Pd
0.000000 0.500000 0.500000 Pd
0.500000 0.500000 0.000000 Pd
0.000000 0.000000 0.000000 Pd
0.604188 0.110293 0.073108 S
0.104188 0.389707 0.926892 S
0.395812 0.610293 0.426892 S
0.895... | [[14.27209308, -2.0490000000000002e-05, -5.74e-06], [-8.643000000000001e-05, 14.14551354, -0.00016796], [5.699999999999999e-07, -0.00035059, 4.28312841]] | [[15.18074132, -0.00037802, 4.651e-05], [-0.000443959999999, 15.096076889999999, -0.00017140000000000002], [5.2820000000000006e-05, -0.00035403, 4.33574552]] | 3.3 | 10.9 | 11.54 | 1.062206 | false |
mp-9062 | RbS | 12 | 189 | 431.417022 | Full Formula (Rb6 S6)
Reduced Formula: RbS
abc : 8.965605 8.965606 6.197370
angles: 90.000000 90.000000 120.000002
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0 0.304293 0.5
1 Rb 0.695707 0.695707 0.5
2 Rb 0.304293 0 0.5... | 1.56 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 189, u'material_id': u'mp-9062', u'point_... | Rb6 S6
1.0
8.965605 0.000000 0.000000
-4.482803 7.764442 0.000000
0.000000 0.000000 6.197370
Rb S
6 6
direct
0.000000 0.304293 0.500000 Rb
0.695707 0.695707 0.500000 Rb
0.304293 0.000000 0.500000 Rb
0.000000 0.640255 0.000000 Rb
0.359745 0.359745 0.000000 Rb
0.640255 0.000000 0.000000 Rb
0.666667 0.333333 0.327145 S
0.... | [[2.86896326, -4.804000000000001e-05, 7.306000000000001e-05], [3.579e-05, 2.86895419, 2.04e-05], [-5.714000000000001e-05, -4.389000000000001e-05, 3.38247248]] | [[5.555697970000001, -0.00014609, 0.00010652], [-6.225999999999999e-05, 5.5185634, 4.384000000000001e-05], [-2.3679999999999994e-05, -2.0450000000000002e-05, 7.652378860000001]] | 1.74 | 3.04 | 6.24 | 0.795185 | false |
mp-1345 | CaP | 12 | 189 | 290.887168 | Full Formula (Ca6 P6)
Reduced Formula: CaP
abc : 7.662083 7.662082 5.721373
angles: 90.000000 90.000000 119.999999
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0 0.643266 0.5
1 Ca 0.356734 0.356734 0.5
2 Ca 0.643266 0 0.5... | 0.34 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 189, u'material_id': u'mp-1345', u'point_... | Ca6 P6
1.0
7.662083 0.000000 0.000000
-3.831041 6.635558 0.000000
0.000000 0.000000 5.721373
Ca P
6 6
direct
0.000000 0.643266 0.500000 Ca
0.356734 0.356734 0.500000 Ca
0.643266 0.000000 0.500000 Ca
0.000000 0.308786 0.000000 Ca
0.691214 0.691214 0.000000 Ca
0.308786 0.000000 0.000000 Ca
0.666667 0.333333 0.201667 P
0.... | [[6.73112108, -0.00013363, 5.3070000000000005e-05], [0.00021387, 6.73129316, 5.2820000000000006e-05], [6.81e-06, -2.4599999999999997e-06, 11.13265011]] | [[11.03147178, 0.0003874, 0.00010454], [0.0007348999999999999, 11.03532985, 2.783999999999999e-05], [5.8280000000000004e-05, -2.744e-05, 17.59218249]] | 2.86 | 8.2 | 13.22 | 1.121231 | false |
mp-22908 | BiCl3 | 16 | 62 | 501.037566 | Full Formula (Bi4 Cl12)
Reduced Formula: BiCl3
abc : 6.788165 8.373192 8.815092
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Bi 0.48826 0.544814 0.751143
1 Bi 0.51174 0.455186 0.251143
2 Bi 0.01174 ... | 3.35 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 62, u'material_id': u'mp-22908', u'point_... | Bi4 Cl12
1.0
6.788165 0.000000 0.000000
0.000000 8.373192 0.000000
0.000000 0.000000 8.815092
Bi Cl
4 12
direct
0.488260 0.544814 0.751143 Bi
0.511740 0.455186 0.251143 Bi
0.011740 0.044814 0.751143 Bi
0.988260 0.955186 0.251143 Bi
0.633254 0.336992 0.940663 Cl
0.366746 0.663008 0.440663 Cl
0.866746 0.836992 0.940663 C... | [[3.46314957, 0.00030786, -0.00093055], [-0.0002718, 3.56729452, 0.00074847], [0.00082697, -0.00079384, 4.75769959]] | [[5.429158940000001, 0.00111548, -0.00479056], [0.00053582, 5.864596049999999, 0.00030154], [-0.00303304, -0.00124077, 170.08700681]] | 1.98 | 3.93 | 60.46 | 1.781468 | false |
mp-23312 | MoBr3 | 16 | 59 | 565.372384 | Full Formula (Mo4 Br12)
Reduced Formula: MoBr3
abc : 6.119478 7.286045 12.680266
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Mo 0.978807 0.746973 0.75
1 Mo 0.478807 0.253027 0.25
2 Mo 0.521193 0.74697... | 0.69 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*5 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 59, u'material_id': u'mp-23312', u'po... | Mo4 Br12
1.0
6.119478 0.000000 0.000000
0.000000 7.286045 0.000000
0.000000 0.000000 12.680266
Mo Br
4 12
direct
0.978807 0.746973 0.750000 Mo
0.478807 0.253027 0.250000 Mo
0.521193 0.746973 0.750000 Mo
0.021193 0.253027 0.250000 Mo
0.750000 0.894355 0.897505 Br
0.250000 0.105645 0.102495 Br
0.750000 0.894355 0.602495 ... | [[7.24999534, 6.345e-05, -0.00023169], [-7.060000000000001e-05, 3.144438, -0.00017332], [-0.00038769, -0.00023403, 3.12965722]] | [[8.98112424, -7.486e-05, -0.000375389999999], [-0.00020890999999900002, 3.37316874, -0.00071541], [-0.00053139, -0.0007761199999990001, 3.33640873]] | 2.12 | 4.51 | 5.23 | 0.718502 | true |
mp-9063 | RbSe | 12 | 189 | 489.33977 | Full Formula (Rb6 Se6)
Reduced Formula: RbSe
abc : 9.421726 9.421726 6.365301
angles: 90.000000 90.000000 120.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0 0.312518 0.5
1 Rb 0.687482 0.687482 0.5
2 Rb 0.312518 0 0... | 0.91 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 189, u'material_id': u'mp-9063', u'point_... | Rb6 Se6
1.0
9.421726 0.000000 0.000000
-4.710863 8.159454 0.000000
0.000000 0.000000 6.365301
Rb Se
6 6
direct
0.000000 0.312518 0.500000 Rb
0.687482 0.687482 0.500000 Rb
0.312518 0.000000 0.500000 Rb
0.000000 0.647429 0.000000 Rb
0.352571 0.352571 0.000000 Rb
0.647429 0.000000 0.000000 Rb
0.666667 0.333333 0.308052 Se... | [[3.06281794, -1.426e-05, -8.51e-06], [1.1080000000000002e-05, 3.06282157, 5.96e-06], [1.4170000000000002e-05, 3.35e-06, 3.96477888]] | [[5.47024853, -6.145e-05, 6.004e-05], [-3.611e-05, 5.43376426, 4.7449999999999995e-05], [8.272000000000001e-05, 4.4840000000000004e-05, 7.8951386800000005]] | 1.83 | 3.36 | 6.27 | 0.797268 | false |
mp-23280 | AsCl3 | 16 | 19 | 582.085309 | Full Formula (As4 Cl12)
Reduced Formula: AsCl3
abc : 4.652758 10.227273 12.232531
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 As 0.028184 0.698978 0.787635
1 As 0.528184 0.801022 0.212365
2 As 0.971816 ... | 3.99 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 19, u'material_id': u'mp-23280', u'point_... | As4 Cl12
1.0
4.652758 0.000000 0.000000
0.000000 10.227273 0.000000
0.000000 0.000000 12.232531
As Cl
4 12
direct
0.028184 0.698978 0.787635 As
0.528184 0.801022 0.212365 As
0.971816 0.198978 0.712365 As
0.471816 0.301022 0.287635 As
0.244633 0.529900 0.864061 Cl
0.744633 0.970100 0.135939 Cl
0.755367 0.029900 0.635939... | [[2.2839161900000002, 0.00014519, -2.2380000000000003e-05], [-0.00014652, 2.58094938, -0.00049204], [0.00024219, 0.00168369, 2.54031298]] | [[2.49739759, 0.00069379, 0.00075864], [0.000402079999999, 4.22834105, -0.00195107], [0.00102321, 0.00022466, 3.18478426]] | 1.57 | 2.47 | 3.3 | 0.518514 | false |
mp-1943 | GaSe | 8 | 194 | 224.037715 | Full Formula (Ga4 Se4)
Reduced Formula: GaSe
abc : 3.817601 3.817600 17.750455
angles: 90.000000 90.000000 119.999997
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.333333 0.666667 0.180413
1 Ga 0.666667 0.333333 0.680413
2 Ga 0.666667 0.... | 1.24 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 194, u'material_id': u'mp-1943', u'point_gr... | Ga4 Se4
1.0
3.817601 0.000000 0.000000
-1.908800 3.306139 0.000000
0.000000 0.000000 17.750455
Ga Se
4 4
direct
0.333333 0.666667 0.180413 Ga
0.666667 0.333333 0.680413 Ga
0.666667 0.333333 0.819587 Ga
0.333333 0.666667 0.319587 Ga
0.333333 0.666667 0.614298 Se
0.666667 0.333333 0.114298 Se
0.666667 0.333333 0.385702 S... | [[7.52492108, 0.00011074, -0.00036617], [5.309000000000001e-05, 7.52476219, -0.00040361], [-0.00036844, -0.00043052, 4.42195374]] | [[10.61002693, -8.248e-05, -0.00034264], [-0.00014013, 10.610500179999999, -0.00035789000000000003], [-0.00034491000000000003, -0.0003848, 4.60528747]] | 2.55 | 6.49 | 8.61 | 0.935003 | true |
mp-7456 | SnF2 | 12 | 19 | 231.678388 | Full Formula (Sn4 F8)
Reduced Formula: SnF2
abc : 5.147420 5.301786 8.489336
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Sn 0.25393 0.003121 0.622572
1 Sn 0.75393 0.496879 0.377428
2 Sn 0.74607 0.... | 3.26 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 19, u'material_id': u'mp-7456', u'point_g... | Sn4 F8
1.0
5.147420 0.000000 0.000000
0.000000 5.301786 0.000000
0.000000 0.000000 8.489336
Sn F
4 8
direct
0.253930 0.003121 0.622572 Sn
0.753930 0.496879 0.377428 Sn
0.746070 0.503121 0.877428 Sn
0.246070 0.996879 0.122572 Sn
0.099611 0.757214 0.799153 F
0.599611 0.742786 0.200847 F
0.900389 0.257214 0.700847 F
0.400... | [[3.28421427, -0.00319884, -0.0011668100000000001], [0.0036897600000000003, 3.35162858, -0.0038469999999999997], [0.0007327400000000001, 0.00479022, 3.34222614]] | [[13.35897221, 0.043094179999999004, 0.045973530000000006], [0.049982780000000004, 15.10482294, -0.039147970000000004], [0.047873080000000005, -0.03051075, 16.15885278]] | 1.82 | 3.33 | 14.87 | 1.172311 | false |
mp-29422 | HfCl4 | 10 | 13 | 330.524991 | Full Formula (Hf2 Cl8)
Reduced Formula: HfCl4
abc : 6.323724 6.916052 7.943159
angles: 90.000000 90.000000 107.929372
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Hf 0.75 0.5 0.652613
1 Hf 0.25 0.5 0.347387
2 Cl 0.50498 ... | 4.16 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 13, u'material_id': u'mp-29422', u'point_... | Hf2 Cl8
1.0
6.323713 -0.011596 0.000000
-2.116998 6.584079 0.000000
0.000000 0.000000 7.943159
Hf Cl
2 8
direct
0.750000 0.500000 0.652613 Hf
0.250000 0.500000 0.347387 Hf
0.504980 0.294453 0.399774 Cl
0.995020 0.705547 0.399774 Cl
0.036107 0.264169 0.159467 Cl
0.463893 0.735831 0.159467 Cl
0.963893 0.735831 0.840533 C... | [[2.95298974, 0.07555272, 0.00012414000000000001], [0.0755222, 2.50576968, 0.0007933700000000001], [-0.00011399999999999999, -0.00071771, 2.68064534]] | [[7.04419047, 0.37950049, 5.2609999999999986e-05], [0.37946997, 2.9849801400000002, 0.000108849999999], [-0.00018553, -0.00140223, 3.57670023]] | 1.65 | 2.71 | 4.54 | 0.657056 | false |
mp-9984 | SnS2 | 6 | 186 | 158.089253 | Full Formula (Sn2 S4)
Reduced Formula: SnS2
abc : 3.700842 3.700842 13.328174
angles: 90.000000 90.000000 120.000001
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Sn 0.333333 0.666667 0.625021
1 Sn 0.666667 0.333333 0.125021
2 S 0.666667 0.3... | 1.49 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 186, u'material_id': u'mp-9984', u'point_gr... | Sn2 S4
1.0
3.700842 0.000000 0.000000
-1.850421 3.205023 0.000000
0.000000 0.000000 13.328174
Sn S
2 4
direct
0.333333 0.666667 0.625021 Sn
0.666667 0.333333 0.125021 Sn
0.666667 0.333333 0.735859 S
0.333333 0.666667 0.235859 S
0.000000 0.000000 0.014121 S
0.000000 0.000000 0.514121 S
| [[7.33269305, 1.295e-05, -3.825000000000001e-05], [-1.732e-05, 7.33265129, -2.36e-05], [3.8820000000000004e-05, 2.258e-05, 3.70614702]] | [[16.770165239999997, -2.7689999999999994e-05, -0.00054796], [-5.796e-05, 16.73364429, 0.000134299999999], [-0.00047089, 0.00018047999999900002, 3.9241905]] | 2.47 | 6.12 | 12.48 | 1.096215 | false |
mp-9816 | GeF4 | 5 | 217 | 90.607172 | Full Formula (Ge1 F4)
Reduced Formula: GeF4
abc : 4.900738 4.900738 4.900738
angles: 109.471216 109.471217 109.471223
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Ge 0 0 0
1 F 0 0 0.650371
2 F 0.349629 0.349629 ... | 5.5 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 5*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 5, u'space_group': 217, u'material_id': u'mp-9816', u'point_gr... | Ge1 F4
1.0
4.620460 0.000000 -1.633579
-2.310230 4.001436 -1.633579
0.000000 0.000000 4.900738
Ge F
1 4
direct
0.000000 0.000000 0.000000 Ge
0.000000 0.000000 0.650371 F
0.349629 0.349629 0.349629 F
0.650371 0.000000 0.000000 F
0.000000 0.650371 0.000000 F
| [[1.78693956, -0.00044555, -0.00065829], [0.00012199, 1.78678395, -0.00010149], [0.00045351, 0.00021738, 1.78636332]] | [[2.71603168, -0.00135405, 0.00042738], [-0.00078651, 2.7167948600000003, 0.001389579999999], [0.00153918, 0.00170845, 2.74289324]] | 1.34 | 1.79 | 2.73 | 0.436163 | false |
mp-1224 | HgO | 8 | 62 | 146.0667 | Full Formula (Hg4 O4)
Reduced Formula: HgO
abc : 3.738852 5.796595 6.739691
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- ---- --------
0 Hg 0.742922 0.75 0.384739
1 Hg 0.242922 0.25 0.115261
2 Hg 0.257078 0.25 0.615261
3 ... | 1.19 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 62, u'material_id': u'mp-1224', u'point_gro... | Hg4 O4
1.0
3.738852 0.000000 0.000000
0.000000 5.796595 0.000000
0.000000 0.000000 6.739691
Hg O
4 4
direct
0.742922 0.750000 0.384739 Hg
0.242922 0.250000 0.115261 Hg
0.257078 0.250000 0.615261 Hg
0.757078 0.750000 0.884739 Hg
0.069045 0.750000 0.137767 O
0.569045 0.250000 0.362233 O
0.930955 0.250000 0.862233 O
0.430... | [[5.09699229, 3.99e-06, 0.0047701], [2.026e-05, 4.68541828, 0.00051762], [-0.00485895, -0.00035318000000000003, 6.97557184]] | [[6.48910014, 7.179999999999999e-06, -0.009018749999999002], [2.3450000000000004e-05, 13.00435419, -0.06384073], [-0.0186478, -0.064711529999999, 9.85433168]] | 2.36 | 5.59 | 9.78 | 0.990339 | false |
mp-558836 | MoF6 | 7 | 229 | 143.12251 | Full Formula (Mo1 F6)
Reduced Formula: MoF6
abc : 5.707465 5.707465 5.707465
angles: 109.471216 109.471216 109.471225
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Mo 0 0 0
1 F 0 0.716663 0.716663
2 F 0 0.283337 ... | 4.25 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 1*5 6*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 4.38 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\n... | Mo1 F6
1.0
5.381050 0.000000 -1.902488
-2.690525 4.660126 -1.902488
0.000000 0.000000 5.707465
Mo F
1 6
direct
0.000000 0.000000 0.000000 Mo
0.000000 0.716663 0.716663 F
0.000000 0.283337 0.283337 F
0.283337 0.000000 0.283337 F
0.716663 0.000000 0.716663 F
0.716663 0.716663 1.000000 F
0.283337 0.283337 0.000000 F
| [[1.9210456100000002, 7.46e-06, -5.351e-05], [6.4199999999999995e-06, 1.92120033, 6.093000000000001e-05], [-4.351e-05, 5.2850000000000004e-05, 1.92116879]] | [[2.55508898, -3.999999999999995e-07, -6.443e-05], [-1.439999999999999e-06, 2.55518114, 0.00011546000000000001], [-5.443e-05, 0.000107379999999, 2.55523596]] | 1.39 | 1.92 | 2.56 | 0.40824 | true |
mp-9920 | TiS3 | 8 | 11 | 162.684989 | Full Formula (Ti2 S6)
Reduced Formula: TiS3
abc : 3.415617 5.029731 9.517814
angles: 84.233013 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- -------- --------
0 Ti 0.25 0.722972 0.641355
1 Ti 0.75 0.277028 0.358645
2 S 0.25 0.104252 0.199565
3 ... | 0.23 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 11, u'material_id': u'mp-9920', u'point_gro... | Ti2 S6
1.0
3.415617 0.000000 0.000000
0.000000 5.029455 -0.052662
0.000000 1.055475 9.459110
Ti S
2 6
direct
0.250000 0.722972 0.641355 Ti
0.750000 0.277028 0.358645 Ti
0.250000 0.104252 0.199565 S
0.750000 0.895748 0.800435 S
0.750000 0.758849 0.453327 S
0.250000 0.241151 0.546673 S
0.750000 0.489814 0.800644 S
0.2500... | [[15.32274652, 0.00010004, 0.00033619], [0.00011492, 9.83177423, -0.05344617], [0.00016567, -0.05597797, 4.95516006]] | [[27.52625654, 0.000124, 0.00033207], [0.00013888, 11.24633992, -0.07464461], [0.00016155, -0.07717641, 5.097340949999999]] | 3.17 | 10.04 | 14.62 | 1.164947 | false |
mp-557308 | ZnS | 20 | 156 | 405.165398 | Full Formula (Zn10 S10)
Reduced Formula: ZnS
abc : 3.853089 3.853089 31.512556
angles: 90.000000 90.000000 119.999993
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0 0 0.600027
1 Zn 0.666667 0.333333 0.200027
2 Zn 0.666667 0... | 2.02 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 20*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 20, u'space_group': 156, u'material_id': u'mp-557308', u'poin... | Zn10 S10
1.0
3.853089 0.000000 0.000000
-1.926544 3.336873 0.000000
0.000000 0.000000 31.512556
Zn S
10 10
direct
0.000000 0.000000 0.600027 Zn
0.666667 0.333333 0.200027 Zn
0.666667 0.333333 0.800020 Zn
0.333333 0.666667 0.700027 Zn
0.000000 0.000000 0.300027 Zn
0.000000 0.000000 0.000019 Zn
0.333333 0.666667 0.900039... | [[5.87877537, -0.00473127, -0.01578078], [0.00719604, 5.87684591, -0.02041426], [-0.01583464, -0.0054675, 6.2051862700000004]] | [[9.22651719, -0.00995392, -0.014983970000000001], [0.00197339, 9.22367164, -0.02469078], [-0.01503783, -0.009744019999999002, 9.707059749999999]] | 2.45 | 5.99 | 9.39 | 0.972666 | false |
mp-9064 | RbTe | 12 | 189 | 590.136085 | Full Formula (Rb6 Te6)
Reduced Formula: RbTe
abc : 10.118717 10.118717 6.655346
angles: 90.000000 90.000000 119.999997
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.654016 0 0
1 Rb 0.345984 0.345984 0
2 Rb 0 0.654016 0
3... | 0.43 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 189, u'material_id': u'mp-9064', u'point_... | Rb6 Te6
1.0
10.118717 0.000000 0.000000
-5.059358 8.763066 0.000000
0.000000 0.000000 6.655346
Rb Te
6 6
direct
0.654016 0.000000 0.000000 Rb
0.345984 0.345984 0.000000 Rb
0.000000 0.654016 0.000000 Rb
0.320196 0.000000 0.500000 Rb
0.679804 0.679804 0.500000 Rb
0.000000 0.320196 0.500000 Rb
0.000000 0.000000 0.212218 T... | [[3.25648277, 5.9650000000000007e-05, 1.57e-06], [-5.4090000000000006e-05, 3.25649693, -4.94e-06], [9.26e-06, 3.214e-05, 6.10169667]] | [[5.34517928, 0.00022474000000000002, -0.0001802], [0.00011100000000000001, 5.403521619999999, 3.799999999999997e-07], [-0.00017251000000000001, 3.7460000000000004e-05, 9.5666076]] | 2.05 | 4.2 | 6.77 | 0.830589 | false |
mp-561664 | TeF4 | 20 | 19 | 341.150107 | Full Formula (Te4 F16)
Reduced Formula: TeF4
abc : 5.575533 6.222147 9.833743
angles: 90.000000 90.000000 90.000000
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 Te 0.154301 0.995705 0.624709
1 Te 0.345699 0.004295 0.124709
2 Te 0.654301 0... | 4.02 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 20*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 20, u'space_group': 19, u'material_id': u'mp-561664', u'point... | Te4 F16
1.0
5.575533 0.000000 0.000000
0.000000 6.222147 0.000000
0.000000 0.000000 9.833743
Te F
4 16
direct
0.154301 0.995705 0.624709 Te
0.345699 0.004295 0.124709 Te
0.654301 0.504295 0.375291 Te
0.845699 0.495705 0.875291 Te
0.700746 0.237692 0.945848 F
0.085200 0.843306 0.043851 F
0.585200 0.656694 0.956149 F
0.4... | [[2.34147428, -0.01087452, 0.00176059], [0.0109363, 2.86008564, -0.0045365200000000005], [-0.00172987, 0.00324998, 2.57778199]] | [[4.59774267, -0.07309223000000001, 0.006985470000000001], [-0.05128141, 19.42931773, 0.05139908], [0.0034950100000000002, 0.05918558, 8.9493857]] | 1.61 | 2.59 | 10.99 | 1.040998 | false |
mp-1922 | RuSe2 | 12 | 205 | 216.918326 | Full Formula (Ru4 Se8)
Reduced Formula: RuSe2
abc : 6.008491 6.008491 6.008491
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ru 0 0.5 0.5
1 Ru 0.5 0.5 0
2 Ru 0.5 0 0.... | 0.31 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 205, u'material_id': u'mp-1922', u'point_... | Ru4 Se8
1.0
6.008491 0.000000 0.000000
0.000000 6.008491 0.000000
0.000000 0.000000 6.008491
Ru Se
4 8
direct
0.000000 0.500000 0.500000 Ru
0.500000 0.500000 0.000000 Ru
0.500000 0.000000 0.500000 Ru
0.000000 0.000000 0.000000 Ru
0.379248 0.120752 0.879248 Se
0.120752 0.879248 0.379248 Se
0.879248 0.379248 0.120752 Se
... | [[19.58249478, -0.00036068, -0.00025668], [-0.00039261, 19.58142754, -0.00091569], [-0.00025782, -0.00091785, 19.58094076]] | [[25.70799123, -0.00032539, -0.00098312], [-0.00035732, 25.70923037, -0.00195436], [-0.00098426, -0.0019565200000000002, 25.718012100000003]] | 4.43 | 19.58 | 25.71 | 1.410102 | false |
mp-23230 | PCl3 | 16 | 62 | 590.637274 | Full Formula (P4 Cl12)
Reduced Formula: PCl3
abc : 6.523152 8.987533 10.074485
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 P 0.923728 0.972501 0.75
1 P 0.423728 0.527499 0.25
2 P 0.576272 0.472501 ... | 4.03 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 62, u'material_id': u'mp-23230', u'point_... | P4 Cl12
1.0
6.523152 0.000000 0.000000
0.000000 8.987533 0.000000
0.000000 0.000000 10.074485
P Cl
4 12
direct
0.923728 0.972501 0.750000 P
0.423728 0.527499 0.250000 P
0.576272 0.472501 0.750000 P
0.076272 0.027499 0.250000 P
0.744751 0.902858 0.907885 Cl
0.244751 0.597142 0.092115 Cl
0.755249 0.402858 0.592115 Cl
0.2... | [[2.39067769, 0.00017593, 8.931000000000001e-05], [8.825e-05, 2.11005114, 0.00013372000000000001], [8.459e-05, 3.3660000000000006e-05, 2.44026957]] | [[2.80467218, 0.00034093000000000003, 0.00069257], [0.00025325, 2.25703821, 5.266999999999998e-05], [0.00068785, -4.7390000000000005e-05, 3.224987929999999]] | 1.52 | 2.31 | 2.76 | 0.440909 | false |
mp-9889 | GaS | 4 | 166 | 99.65899 | Full Formula (Ga2 S2)
Reduced Formula: GaS
abc : 8.949454 8.949454 8.949454
angles: 23.447882 23.447884 23.447878
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.952756 0.952756 0.952756
1 Ga 0.047244 0.047244 0.047244
2 S 0.244764 0.24... | 1.86 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 166, u'material_id': u'mp-9889', u'point_gr... | Ga2 S2
1.0
3.726736 0.108348 8.135873
1.861259 3.230482 8.135873
0.181335 0.108348 8.946961
Ga S
2 2
direct
0.952756 0.952756 0.952756 Ga
0.047244 0.047244 0.047244 Ga
0.244764 0.244764 0.244764 S
0.755236 0.755236 0.755236 S
| [[6.06055107, -0.07247832, -0.5298592], [-0.07246051, 6.13893927, -0.3162328], [-0.52972222, -0.31622731, 3.87053989]] | [[9.23378554, -0.16327569, -1.1938362], [-0.16325788000000002, 9.41255516, -0.71307506], [-1.19369922, -0.71306957, 4.29530393]] | 2.31 | 5.36 | 7.65 | 0.883661 | false |
mp-2418 | PdSe2 | 12 | 61 | 295.757586 | Full Formula (Pd4 Se8)
Reduced Formula: PdSe2
abc : 5.794418 5.945422 8.585061
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ------ -------- --------
0 Pd 0.5 0 0.5
1 Pd 0 0.5 0.5
2 Pd 0.5 0.5 0
3 Pd ... | 0.51 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 61, u'material_id': u'mp-2418', u'point_g... | Pd4 Se8
1.0
5.794418 0.000000 0.000000
0.000000 5.945422 0.000000
0.000000 0.000000 8.585061
Pd Se
4 8
direct
0.500000 0.000000 0.500000 Pd
0.000000 0.500000 0.500000 Pd
0.500000 0.500000 0.000000 Pd
0.000000 0.000000 0.000000 Pd
0.611300 0.119356 0.085891 Se
0.111300 0.380644 0.914109 Se
0.388700 0.619356 0.414109 Se
... | [[16.66564509, 8.031000000000001e-05, 4.3870000000000005e-05], [-1.764e-05, 16.91772061, 0.00104973], [-8.771000000000001e-05, -0.00095163, 6.67540335]] | [[18.0702742, 0.00039841000000000003, 0.0021256400000000003], [0.00030046, 18.44678392, 0.00093063], [0.00199406, -0.00107073, 6.69649053]] | 3.66 | 13.42 | 14.4 | 1.158362 | false |
mp-27529 | PI3 | 8 | 173 | 406.952525 | Full Formula (P2 I6)
Reduced Formula: PI3
abc : 7.464844 7.464844 8.432797
angles: 90.000000 90.000000 119.999999
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 P 0.666667 0.333333 0.629634
1 P 0.333333 0.666667 0.129634
2 I 0.353392 0.309... | 2.27 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 173, u'material_id': u'mp-27529', u'point_g... | P2 I6
1.0
7.464844 -0.000009 0.000000
-3.732414 6.464749 0.000000
0.000000 0.000000 8.432797
P I
2 6
direct
0.666667 0.333333 0.629634 P
0.333333 0.666667 0.129634 P
0.353392 0.309121 0.505455 I
0.646608 0.690879 0.005455 I
0.309121 0.955729 0.005455 I
0.955729 0.646608 0.505455 I
0.690879 0.044271 0.505455 I
0.044271 ... | [[4.02125066, -0.0001371, -0.00011572], [0.00014025, 4.02123054, -0.00044742], [0.00011236, 0.00044524, 2.89242682]] | [[4.675235369999999, -0.00176585, -0.000421249999999], [-0.0014885, 4.68181824, -0.00037630000000000004], [-0.00019317, 0.00051636, 2.96719395]] | 1.91 | 3.64 | 4.11 | 0.613842 | true |
mp-7441 | KP | 16 | 19 | 461.753899 | Full Formula (K8 P8)
Reduced Formula: KP
abc : 6.104281 6.616846 11.432074
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 K 0.646792 0.63349 0.166929
1 K 0.146792 0.36651 0.333071
2 K 0.853208 0.133... | 1.03 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 19, u'material_id': u'mp-7441', u'point_g... | K8 P8
1.0
6.104281 0.000000 0.000000
0.000000 6.616846 0.000000
0.000000 0.000000 11.432074
K P
8 8
direct
0.646792 0.633490 0.166929 K
0.146792 0.366510 0.333071 K
0.853208 0.133490 0.833071 K
0.353208 0.866510 0.666929 K
0.914886 0.895233 0.466093 K
0.414886 0.104767 0.033907 K
0.585114 0.395233 0.533907 K
0.085114 0... | [[8.98383944, 0.0014452500000000001, 0.0035451999999999997], [-0.00144316, 5.17891575, -0.00057011], [-0.00355033, 0.00059626, 5.06731968]] | [[13.40719438, -0.00513884, 0.00933589], [-0.00802725, 10.95809216, 0.00798345], [0.0022403600000000003, 0.00914982, 9.34035717]] | 2.53 | 6.41 | 11.24 | 1.050766 | false |
mp-7595 | GeF2 | 12 | 19 | 214.791609 | Full Formula (Ge4 F8)
Reduced Formula: GeF2
abc : 4.971343 5.239644 8.245971
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ge 0.27392 0.974677 0.624015
1 Ge 0.77392 0.525323 0.375985
2 Ge 0.72608 0.... | 4.06 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 19, u'material_id': u'mp-7595', u'point_g... | Ge4 F8
1.0
4.971343 0.000000 0.000000
0.000000 5.239644 0.000000
0.000000 0.000000 8.245971
Ge F
4 8
direct
0.273920 0.974677 0.624015 Ge
0.773920 0.525323 0.375985 Ge
0.726080 0.474677 0.875985 Ge
0.226080 0.025323 0.124015 Ge
0.405355 0.746199 0.785274 F
0.905355 0.753801 0.214726 F
0.594645 0.246199 0.714726 F
0.094... | [[2.84349641, -0.00026649999999999997, 0.00110588], [3.393e-05, 2.92890159, 0.008211050000000001], [-0.00230801, -0.00044888, 2.9218778]] | [[12.90083004, -0.15498143, -0.01951556], [-0.15468099999999999, 15.38974464, -0.17482993], [-0.02292945, -0.18348986, 43.460613769999995]] | 1.7 | 2.9 | 23.92 | 1.378761 | false |
mp-1554 | KTe | 12 | 189 | 527.680392 | Full Formula (K6 Te6)
Reduced Formula: KTe
abc : 9.678534 9.678535 6.504608
angles: 90.000000 90.000000 119.999998
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 K 0.655349 0 0
1 K 0.344651 0.344651 0
2 K 0 0.655349 0
3 ... | 0.2 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 189, u'material_id': u'mp-1554', u'point_... | K6 Te6
1.0
9.678534 0.000000 0.000000
-4.839267 8.381857 0.000000
0.000000 0.000000 6.504608
K Te
6 6
direct
0.655349 0.000000 0.000000 K
0.344651 0.344651 0.000000 K
0.000000 0.655349 0.000000 K
0.321677 0.000000 0.500000 K
0.678323 0.678323 0.500000 K
0.000000 0.321677 0.500000 K
0.000000 0.000000 0.217518 Te
0.00000... | [[3.30182356, 0.00017147, -3.8100000000000005e-05], [-0.00053444, 3.30186174, -8.838e-05], [-0.00016411, -6.163e-05, 7.57186671]] | [[5.556255999999999, 0.00015107, -0.00010328], [-0.0005548399999990001, 5.56132018, -0.00014681], [-0.00022929, -0.00012006000000000001, 11.03844428]] | 2.17 | 4.73 | 7.39 | 0.868644 | false |
mp-9854 | YP5 | 12 | 11 | 245.500073 | Full Formula (Y2 P10)
Reduced Formula: YP5
abc : 4.958788 5.365170 9.438154
angles: 90.000000 90.000000 102.122777
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Y 0.003475 0.346372 0.25
1 Y 0.996525 0.653628 0.75
2 P 0.276685 0.892227 0... | 0.13 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 11, u'material_id': u'mp-9854', u'point_g... | Y2 P10
1.0
4.958750 0.019458 0.000000
-1.147299 5.241064 0.000000
0.000000 0.000000 9.438154
Y P
2 10
direct
0.003475 0.346372 0.250000 Y
0.996525 0.653628 0.750000 Y
0.276685 0.892227 0.250000 P
0.723315 0.107773 0.750000 P
0.615941 0.954821 0.407483 P
0.384059 0.045179 0.907483 P
0.384059 0.045179 0.592517 P
0.615941... | [[13.44346945, -0.79887992, 0.00033593], [-0.79887766, 13.42464898, -0.0001686], [-0.00032473, 0.00015321, 12.86417451]] | [[16.44841545, -0.73299529, -0.00046739000000000004], [-0.73299303, 14.32715366, -0.000129], [-0.00112805, 0.00019281000000000002, 14.54758944]] | 3.64 | 13.24 | 15.11 | 1.179264 | false |
mp-10281 | ZnS | 8 | 186 | 162.057441 | Full Formula (Zn4 S4)
Reduced Formula: ZnS
abc : 3.852503 3.852503 12.608181
angles: 90.000000 90.000000 120.000010
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0.666667 0.333333 0.75003
1 Zn 0.333333 0.666667 0.25003
2 Zn 0 0 ... | 2.05 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 186, u'material_id': u'mp-10281', u'point_g... | Zn4 S4
1.0
3.852503 0.000000 0.000000
-1.926252 3.336365 0.000000
0.000000 0.000000 12.608181
Zn S
4 4
direct
0.666667 0.333333 0.750030 Zn
0.333333 0.666667 0.250030 Zn
0.000000 0.000000 0.500064 Zn
0.000000 0.000000 0.000064 Zn
0.666667 0.333333 0.937641 S
0.333333 0.666667 0.437641 S
0.000000 0.000000 0.687265 S
0.0... | [[5.84211249, 1.7120000000000002e-05, 0.00058915], [1.851e-05, 5.84218531, -0.00222004], [-0.00058082, 0.0022407, 5.88995026]] | [[9.09748109, -0.0001081, -0.0012237300000000001], [-0.00010671, 9.09678928, 0.00766708], [-0.0023937, 0.012127820000000001, 9.38297795]] | 2.42 | 5.86 | 9.19 | 0.963316 | false |
mp-588 | GaF3 | 8 | 167 | 99.205955 | Full Formula (Ga2 F6)
Reduced Formula: GaF3
abc : 5.309389 5.309389 5.309389
angles: 57.280701 57.280703 57.280702
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.5 0.5 0.5
1 Ga 0 0 0
2 F 0.25 0.641023 0.858... | 4.71 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 167, u'material_id': u'mp-588', u'point_gro... | Ga2 F6
1.0
4.473084 0.007906 2.860257
1.570051 4.188494 2.860257
0.011385 0.007906 5.309371
Ga F
2 6
direct
0.500000 0.500000 0.500000 Ga
0.000000 0.000000 0.000000 Ga
0.250000 0.641023 0.858977 F
0.641023 0.858977 0.250000 F
0.141023 0.750000 0.358977 F
0.358977 0.141023 0.750000 F
0.750000 0.358977 0.141023 F
0.85897... | [[2.29644739, 0.00421451, 0.01021766], [0.00428214, 2.29300918, 0.00693222], [0.01000421, 0.00689476, 2.30799486]] | [[6.60193257, 0.13895686000000002, 0.35778196], [0.13902449, 6.49713176, 0.247740649999999], [0.35756851, 0.24770319000000002, 7.05284007]] | 1.52 | 2.3 | 6.72 | 0.827369 | false |
mp-10694 | ScF3 | 4 | 221 | 67.39877 | Full Formula (Sc1 F3)
Reduced Formula: ScF3
abc : 4.069590 4.069590 4.069590
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Sc 0 0 0
1 F 0 0.5 0
2 F 0.5 0 0
3 F 0 0 0.5 | 6.07 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 221, u'material_id': u'mp-10694', u'point_g... | Sc1 F3
1.0
4.069590 0.000000 0.000000
0.000000 4.069590 0.000000
0.000000 0.000000 4.069590
Sc F
1 3
direct
0.000000 0.000000 0.000000 Sc
0.000000 0.500000 0.000000 F
0.500000 0.000000 0.000000 F
0.000000 0.000000 0.500000 F
| [[2.22956785, -1.1000000000000001e-05, -0.00037629], [-1.0880000000000001e-05, 2.22963297, -1.485e-05], [-0.00037294, -1.425e-05, 2.24227625]] | [[8.35169332, 0.00019369, -0.00040815000000000003], [0.00019381000000000002, 8.35149849, 8.299999999999988e-07], [-0.0004048, 1.429999999999998e-06, 8.36252957]] | 1.49 | 2.23 | 8.36 | 0.922206 | false |
mp-30034 | MgBr2 | 3 | 164 | 91.827535 | Full Formula (Mg1 Br2)
Reduced Formula: MgBr2
abc : 3.884752 3.884752 7.026122
angles: 90.000000 90.000000 119.999999
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0 0 0
1 Br 0.333333 0.666667 0.214648
2 Br 0.666667 0.333333... | 4.47 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 3*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 3, u'space_group': 164, u'material_id': u'mp-30034', u'point_g... | Mg1 Br2
1.0
3.884752 0.000000 0.000000
-1.942376 3.364294 0.000000
0.000000 0.000000 7.026122
Mg Br
1 2
direct
0.000000 0.000000 0.000000 Mg
0.333333 0.666667 0.214648 Br
0.666667 0.333333 0.785352 Br
| [[3.2282685, -6e-07, 1.8799999999999998e-06], [-5.699999999999999e-07, 3.22826532, 0.00016392000000000002], [1.6499999999999999e-06, 0.00016406, 2.62382516]] | [[7.32956136, 0.0006715, -4.469000000000001e-05], [0.00067153, 7.32952082, 0.00039729999999900005], [-4.4920000000000004e-05, 0.00039744, 3.08792864]] | 1.74 | 3.03 | 5.92 | 0.772322 | false |
mp-571035 | OsCl4 | 5 | 65 | 137.838277 | Full Formula (Os1 Cl4)
Reduced Formula: OsCl4
abc : 3.629385 6.172346 6.172346
angles: 94.538129 90.000000 90.000000
Sites (5)
# SP a b c
--- ---- --- -------- --------
0 Os 0 0 0
1 Cl 0 0.728613 0.728613
2 Cl 0.5 0.827497 0.172503
3 Cl 0.5... | 0.51 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 5*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 5, u'space_group': 65, u'material_id': u'mp-571035', u'point_g... | Os1 Cl4
1.0
3.629385 0.000000 0.000000
0.000000 6.159701 -0.394890
0.000000 -0.093719 6.171634
Os Cl
1 4
direct
0.000000 0.000000 0.000000 Os
0.000000 0.728613 0.728613 Cl
0.500000 0.827497 0.172503 Cl
0.500000 0.172503 0.827497 Cl
0.000000 0.271387 0.271387 Cl
| [[5.59840599, -0.00020429999999999998, -0.0002502], [1.864e-05, 3.51767526, 0.52224445], [-2.1130000000000003e-05, 0.52219138, 3.46661859]] | [[7.653232539999999, -0.00020814, -0.00025274], [1.48e-05, 3.8569195, 0.72804295], [-2.3670000000000002e-05, 0.72798988, 3.78556735]] | 2.05 | 4.19 | 5.1 | 0.70757 | false |
mp-541582 | ReSe2 | 12 | 2 | 272.823361 | Full Formula (Re4 Se8)
Reduced Formula: ReSe2
abc : 6.669910 6.792807 7.199982
angles: 91.826295 104.147966 118.812644
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Re 0.064232 0.316166 0.490846
1 Re 0.935768 0.683834 0.509154
2 Re 0.486745 ... | 1.14 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 2, u'material_id': u'mp-541582', u'point_... | Re4 Se8
1.0
6.444047 0.002222 -1.721031
-3.450179 5.847103 -0.223327
0.101070 0.068026 7.198951
Re Se
4 8
direct
0.064232 0.316166 0.490846 Re
0.935768 0.683834 0.509154 Re
0.486745 0.290893 0.496785 Re
0.513255 0.709107 0.503215 Re
0.255349 0.386402 0.223832 Se
0.744651 0.613598 0.776168 Se
0.725892 0.342743 0.255420 ... | [[14.39635313, -0.21603297, -2.29716803], [-0.21599428, 14.23717812, -1.71939968], [-2.29712321, -1.7193511, 6.40478686]] | [[15.13432714, -0.34382045, -2.44383023], [-0.34378176000000005, 14.70575182, -1.7628875099999992], [-2.4437854100000003, -1.7628389299999991, 6.47863391]] | 3.42 | 11.68 | 12.11 | 1.083144 | false |
mp-1253 | BaSe | 2 | 225 | 74.741126 | Full Formula (Ba1 Se1)
Reduced Formula: BaSe
abc : 4.728154 4.728153 4.728153
angles: 59.999996 59.999997 60.000001
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ba 0 0 0
1 Se 0.5 0.5 0.5 | 1.95 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 2*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 2, u'space_group': 225, u'material_id': u'mp-1253', u'point_gr... | Ba1 Se1
1.0
4.094701 0.000000 2.364077
1.364900 3.860521 2.364077
0.000000 0.000000 4.728153
Ba Se
1 1
direct
0.000000 0.000000 0.000000 Ba
0.500000 0.500000 0.500000 Se
| [[5.2940404, -1.284e-05, 3.5e-06], [-1.4410000000000001e-05, 5.29407678, 9.9e-07], [3.5e-06, 1e-06, 5.29404685]] | [[14.12972823, 0.0006377900000000001, 1.1870000000000002e-05], [0.0006362200000000001, 14.12857112, 1.0100000000000002e-05], [1.1870000000000002e-05, 1.011e-05, 14.12966746]] | 2.3 | 5.29 | 14.13 | 1.150142 | false |
mp-1394 | Rb2O | 3 | 225 | 81.315475 | Full Formula (Rb2 O1)
Reduced Formula: Rb2O
abc : 4.862908 4.862908 4.862908
angles: 60.000002 60.000001 59.999998
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Rb 0.25 0.25 0.25
1 Rb 0.75 0.75 0.75
2 O 0 0 0 | 1.32 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 3*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 3, u'space_group': 225, u'material_id': u'mp-1394', u'point_gr... | Rb2 O1
1.0
4.211402 0.000000 2.431454
1.403801 3.970548 2.431454
0.000000 0.000000 4.862908
Rb O
2 1
direct
0.250000 0.250000 0.250000 Rb
0.750000 0.750000 0.750000 Rb
0.000000 0.000000 0.000000 O
| [[3.49201796, 0.00015954, -3.0070000000000005e-05], [9.327e-05, 3.49069141, 2.699e-05], [-2.939e-05, 2.549e-05, 3.4915669]] | [[14.02839788, -0.00789771, 0.00027264], [-0.00796398, 14.1471914, -0.00022056000000000002], [0.000273319999999, -0.00022206000000000003, 14.14275014]] | 1.87 | 3.49 | 14.11 | 1.149527 | false |
mp-570886 | BeI2 | 6 | 72 | 243.256985 | Full Formula (Be2 I4)
Reduced Formula: BeI2
abc : 6.505425 6.143261 7.554103
angles: 113.992521 115.504936 90.000000
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Be 0 0.75 0
1 Be 0 0.25 0
2 I 0.904417 0.609403 0.21880... | 4.07 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 72, u'material_id': u'mp-570886', u'point_g... | Be2 I4
1.0
5.888025 -0.000000 -2.766173
-1.229228 5.420564 -2.616512
-0.045694 0.154032 7.552394
Be I
2 4
direct
0.000000 0.750000 0.000000 Be
0.000000 0.250000 0.000000 Be
0.904417 0.609403 0.218806 I
0.314389 0.109403 0.218806 I
0.685611 0.890597 0.781194 I
0.095583 0.390597 0.781194 I
| [[2.99829943, -0.10665147, 0.06511323000000001], [-0.10664762, 3.47350458, -0.22701954], [0.06512332, -0.22701946, 3.10635071]] | [[3.351305929999999, -0.368105649999999, 0.187099379999999], [-0.3681018, 4.9015765, -0.78071679], [0.18710947, -0.7807167100000001, 3.65805305]] | 1.79 | 3.19 | 3.97 | 0.598791 | false |
mp-571166 | CaBr2 | 6 | 136 | 207.756349 | Full Formula (Ca2 Br4)
Reduced Formula: CaBr2
abc : 4.422916 6.838172 6.869191
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- -------- --------
0 Ca 0 0 0
1 Ca 0.5 0.5 0.5
2 Br 0.5 0.201594 0.807742
3 Br 0 0.7... | 4.45 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 136, u'material_id': u'mp-571166', u'point_... | Ca2 Br4
1.0
4.422916 0.000000 0.000000
0.000000 6.838172 0.000000
0.000000 0.000000 6.869191
Ca Br
2 4
direct
0.000000 0.000000 0.000000 Ca
0.500000 0.500000 0.500000 Ca
0.500000 0.201594 0.807742 Br
0.000000 0.701594 0.692258 Br
0.000000 0.298406 0.307742 Br
0.500000 0.798406 0.192258 Br
| [[3.1762056100000002, -2.4540000000000002e-05, -5.86e-06], [3.075e-05, 3.07059124, -0.00055303], [2.3950000000000003e-05, 0.00050742, 3.07467721]] | [[6.665978819999999, 1.4630000000000002e-05, 8.8e-06], [6.992000000000001e-05, 8.13544001, 0.01111346], [3.861e-05, 0.01217391, 8.22999479]] | 1.76 | 3.11 | 7.68 | 0.885361 | true |
mp-1039 | MgTe | 4 | 186 | 138.261812 | Full Formula (Mg2 Te2)
Reduced Formula: MgTe
abc : 4.610881 4.610881 7.509375
angles: 90.000000 90.000000 119.999995
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0.333333 0.666667 0.996891
1 Mg 0.666667 0.333333 0.496891
2 Te 0.333333 0.... | 2.36 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 186, u'material_id': u'mp-1039', u'point_gr... | Mg2 Te2
1.0
4.610881 0.000000 0.000000
-2.305440 3.993140 0.000000
0.000000 0.000000 7.509375
Mg Te
2 2
direct
0.333333 0.666667 0.996891 Mg
0.666667 0.333333 0.496891 Mg
0.333333 0.666667 0.373109 Te
0.666667 0.333333 0.873109 Te
| [[5.45042737, -2.75e-06, 9.362000000000002e-05], [-1.55e-06, 5.45043889, -8.676e-05], [-9.289e-05, 8.627000000000001e-05, 5.56353887]] | [[7.83454665, -7.608e-05, -0.00197167], [-7.488e-05, 7.833654210000001, -0.0002689], [-0.00215818, -9.587e-05, 8.331209770000001]] | 2.34 | 5.49 | 8 | 0.90309 | false |
mp-2758 | SrSe | 2 | 225 | 62.626447 | Full Formula (Sr1 Se1)
Reduced Formula: SrSe
abc : 4.457495 4.457496 4.457496
angles: 59.999998 59.999995 60.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Sr 0 0 0
1 Se 0.5 0.5 0.5 | 2.23 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 2*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 2, u'space_group': 225, u'material_id': u'mp-2758', u'point_gr... | Sr1 Se1
1.0
3.860304 0.000000 2.228748
1.286768 3.639530 2.228748
0.000000 0.000000 4.457496
Sr Se
1 1
direct
0.000000 0.000000 0.000000 Sr
0.500000 0.500000 0.500000 Se
| [[5.17720685, -1.7100000000000002e-05, -1.7000000000000001e-07], [-1.823e-05, 5.17723411, 5.3e-07], [-1.6e-07, 5.2e-07, 5.17720623]] | [[11.887487400000001, 0.00054712, 4.9199999999999995e-06], [0.00054599, 11.8861031, -4.29e-06], [4.929999999999999e-06, -4.299999999999999e-06, 11.88770517]] | 2.28 | 5.18 | 11.89 | 1.075182 | false |
mp-2507 | GaS | 8 | 194 | 198.511438 | Full Formula (Ga4 S4)
Reduced Formula: GaS
abc : 3.626917 3.626918 17.425272
angles: 90.000000 90.000000 120.000001
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.333333 0.666667 0.320947
1 Ga 0.666667 0.333333 0.820947
2 Ga 0.666667 0.33... | 1.88 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 194, u'material_id': u'mp-2507', u'point_gr... | Ga4 S4
1.0
3.626917 0.000000 0.000000
-1.813459 3.141003 0.000000
0.000000 0.000000 17.425272
Ga S
4 4
direct
0.333333 0.666667 0.320947 Ga
0.666667 0.333333 0.820947 Ga
0.666667 0.333333 0.679053 Ga
0.333333 0.666667 0.179053 Ga
0.333333 0.666667 0.883150 S
0.666667 0.333333 0.383150 S
0.666667 0.333333 0.116850 S
0.3... | [[6.25683352, 0.00011173, -0.00144488], [0.0001165, 6.25652769, -0.00139229], [-0.00145981, -0.00137914, 3.68834409]] | [[9.3967052, -5.849999999999993e-06, -0.0018127], [-1.079999999999996e-06, 9.39647676, -0.00173245], [-0.00182763, -0.0017193, 3.91830304]] | 2.32 | 5.4 | 7.57 | 0.879096 | true |
mp-720 | TlF | 8 | 57 | 194.578884 | Full Formula (Tl4 F4)
Reduced Formula: TlF
abc : 5.237391 5.817352 6.386389
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- -------- --------
0 Tl 0.25 0.502173 0.757767
1 Tl 0.75 0.497827 0.242233
2 Tl 0.25 0.002173 0.242233
3 ... | 3.2 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 57, u'material_id': u'mp-720', u'point_grou... | Tl4 F4
1.0
5.237391 0.000000 0.000000
0.000000 5.817352 0.000000
0.000000 0.000000 6.386389
Tl F
4 4
direct
0.250000 0.502173 0.757767 Tl
0.750000 0.497827 0.242233 Tl
0.250000 0.002173 0.242233 Tl
0.750000 0.997827 0.757767 Tl
0.250000 0.576409 0.142623 F
0.750000 0.423591 0.857377 F
0.250000 0.076409 0.857377 F
0.750... | [[3.88078863, 0.00018198000000000002, -3.002e-05], [-2.529e-05, 3.78540936, -0.00062146], [-0.00011109000000000001, 0.00062023, 3.73817255]] | [[39.49933506, -0.00345941, -0.00072016], [-0.0036666800000000003, 15.82729806, 0.0033279800000000003], [-0.00080123, 0.0045696700000000005, 7.38877057]] | 1.95 | 3.8 | 20.91 | 1.320354 | false |
mp-568656 | SiC | 20 | 156 | 209.909298 | Full Formula (Si10 C10)
Reduced Formula: SiC
abc : 3.094655 3.094654 25.309100
angles: 90.000000 90.000000 120.000000
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.666667 0.333333 0.199918
1 Si 0.666667 0.333333 0.399954
2 Si 0 0... | 2.01 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 20*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 20, u'space_group': 156, u'material_id': u'mp-568656', u'poin... | Si10 C10
1.0
3.094655 0.000000 0.000000
-1.547327 2.680049 0.000000
0.000000 0.000000 25.309100
Si C
10 10
direct
0.666667 0.333333 0.199918 Si
0.666667 0.333333 0.399954 Si
0.000000 0.000000 0.299981 Si
0.666667 0.333333 0.599959 Si
0.000000 0.000000 0.999969 Si
0.000000 0.000000 0.699980 Si
0.333333 0.666667 0.899905... | [[7.03544367, -1.015e-05, -8.428000000000001e-05], [5.21e-06, 7.03544666, 0.00019557], [8.920000000000001e-05, -0.00019248, 7.27957057]] | [[10.342039320000001, 0.00021213999999900003, -5.228e-05], [0.0002275, 10.34262655, 0.00034194], [0.000121199999999, -4.6110000000000004e-05, 10.874291939999999]] | 2.67 | 7.12 | 10.52 | 1.022016 | false |
mp-562100 | NbS3 | 16 | 2 | 327.398254 | Full Formula (Nb4 S12)
Reduced Formula: NbS3
abc : 5.036274 6.814714 9.607493
angles: 90.040452 96.827322 89.986686
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Nb 0.281937 0.149298 0.640935
1 Nb 0.284367 0.598037 0.649477
2 Nb 0.718063 0... | 0.4 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 2, u'material_id': u'mp-562100', u'point_... | Nb4 S12
1.0
4.997442 0.000624 -0.624201
0.000424 6.814714 -0.002570
0.049011 -0.003163 9.607367
Nb S
4 12
direct
0.281937 0.149298 0.640935 Nb
0.284367 0.598037 0.649477 Nb
0.718063 0.850702 0.359065 Nb
0.715633 0.401963 0.350523 Nb
0.471890 0.631732 0.174077 S
0.240715 0.866091 0.458537 S
0.235961 0.385314 0.439779 S
... | [[10.0896118, -0.01861791, -0.52820785], [-0.0182113, 12.39398772, -0.11480063], [-0.52739924, -0.11440982000000001, 5.73753934]] | [[11.694858870000001, -0.02830121, -0.7079282100000001], [-0.0278946, 13.20617355, -0.13985943], [-0.7071196000000001, -0.13946862000000002, 5.867517309999999]] | 3.07 | 9.41 | 10.26 | 1.011147 | false |
mp-9947 | SiC | 14 | 160 | 146.960669 | Full Formula (Si7 C7)
Reduced Formula: SiC
abc : 17.799815 17.799815 17.799815
angles: 9.976622 9.976620 9.976624
Sites (14)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.809526 0.809526 0.809526
1 Si 0.714227 0.714227 0.714227
2 Si 0.571424 0.5... | 1.85 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 14*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 14, u'space_group': 160, u'material_id': u'mp-9947', u'point_... | Si7 C7
1.0
3.082714 -0.000612 17.530838
1.529099 2.676749 17.530838
-0.001054 -0.000612 17.799815
Si C
7 7
direct
0.809526 0.809526 0.809526 Si
0.714227 0.714227 0.714227 Si
0.571424 0.571424 0.571424 Si
0.428549 0.428549 0.428549 Si
0.285734 0.285734 0.285734 Si
0.190435 0.190435 0.190435 Si
0.999982 0.999982 0.999982... | [[7.46211303, -0.0010037, -0.01981832], [-0.00100198, 7.46326131, -0.01149635], [-0.01980624, -0.01149167, 7.23669327]] | [[10.854094530000001, -0.0003918, -0.00741461], [-0.00039008, 10.85447992, -0.00429575], [-0.007402529999999001, -0.00429107, 10.7703892]] | 2.72 | 7.39 | 10.83 | 1.034628 | false |
mp-29172 | SeF4 | 20 | 19 | 344.649538 | Full Formula (Se4 F16)
Reduced Formula: SeF4
abc : 5.389344 5.778881 11.066188
angles: 90.000000 90.000000 90.000000
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 Se 0.340445 0.901319 0.123472
1 Se 0.840445 0.598681 0.876528
2 Se 0.659555 0... | 4.14 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 20*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 20, u'space_group': 19, u'material_id': u'mp-29172', u'point_... | Se4 F16
1.0
5.389344 0.000000 0.000000
0.000000 5.778881 0.000000
0.000000 0.000000 11.066188
Se F
4 16
direct
0.340445 0.901319 0.123472 Se
0.840445 0.598681 0.876528 Se
0.659555 0.401319 0.376528 Se
0.159555 0.098681 0.623472 Se
0.160957 0.664381 0.047739 F
0.660957 0.835619 0.952261 F
0.839043 0.164381 0.452261 F
0.... | [[2.19592097, 0.00260452, -0.00259681], [-0.00190689, 2.3092136500000002, -0.00028692], [0.00255279, -0.00018732000000000002, 2.41312593]] | [[5.21586149, -0.02833385, -0.0608718], [-0.03284526, 6.043055499999999, 0.0096626], [-0.0557222, 0.0097622, 8.769990289999999]] | 1.52 | 2.31 | 6.68 | 0.824776 | false |
mp-9946 | ZnS | 12 | 186 | 243.037075 | Full Formula (Zn6 S6)
Reduced Formula: ZnS
abc : 3.852981 3.852980 18.903761
angles: 90.000000 90.000000 119.999997
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0.333333 0.666667 0.833281
1 Zn 0.666667 0.333333 0.333281
2 Zn 0.666667 0.3... | 2.04 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 186, u'material_id': u'mp-9946', u'point_... | Zn6 S6
1.0
3.852981 0.000000 0.000000
-1.926490 3.336779 0.000000
0.000000 0.000000 18.903761
Zn S
6 6
direct
0.333333 0.666667 0.833281 Zn
0.666667 0.333333 0.333281 Zn
0.666667 0.333333 0.666778 Zn
0.333333 0.666667 0.166778 Zn
0.000000 0.000000 0.500015 Zn
0.000000 0.000000 0.000015 Zn
0.333333 0.666667 0.958160 S
0... | [[5.86106887, 8.056e-05, 0.00098678], [5.8620000000000005e-05, 5.86126684, -0.00142312], [-0.0008179600000000001, 0.00150578, 5.88836928]] | [[9.16172158, 2.271e-05, 0.005462440000000001], [7.700000000000011e-07, 9.16131452, -0.011694630000000001], [0.0036577000000000003, -0.00876573, 9.35970928]] | 2.42 | 5.87 | 9.23 | 0.965202 | false |
mp-539 | Ga2S3 | 10 | 9 | 227.726767 | Full Formula (Ga4 S6)
Reduced Formula: Ga2S3
abc : 6.538306 6.580381 7.121421
angles: 116.620576 90.000000 119.788712
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.137771 0.405976 0.619234
1 Ga 0.268204 0.405976 0.119234
2 Ga 0.445467 0... | 1.7 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 9, u'material_id': u'mp-539', u'point_gro... | Ga4 S6
1.0
6.538306 0.000000 0.000000
-3.269153 4.899062 -2.934833
0.000000 -0.019939 7.121393
Ga S
4 6
direct
0.137771 0.405976 0.619234 Ga
0.268204 0.405976 0.119234 Ga
0.445467 0.086968 0.629624 Ga
0.641501 0.086968 0.129624 Ga
0.426657 0.680417 0.502975 S
0.253760 0.680417 0.002975 S
0.760137 0.344284 0.513203 S
0.... | [[5.87188758, -0.00083796, 0.00069204], [0.00088177, 5.68112313, 0.040502170000000004], [-0.00081748, 0.04079365, 6.06042536]] | [[9.31171779, -0.002421849999999, 0.00145406], [-0.000702119999999, 8.42048988, 0.29516907000000003], [-5.5460000000000014e-05, 0.29546055, 12.958498930000001]] | 2.42 | 5.87 | 10.23 | 1.009876 | false |
mp-7667 | K2S3 | 10 | 36 | 284.988153 | Full Formula (K4 S6)
Reduced Formula: K2S3
abc : 6.295977 6.295978 7.587627
angles: 90.000000 90.000000 108.642178
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 K 0.417481 0.582519 0.657021
1 K 0.582519 0.417481 0.157021
2 K 0.894319 0.1... | 1.29 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 36, u'material_id': u'mp-7667', u'point_g... | K4 S6
1.0
6.295480 -0.079140 0.000000
-1.937406 5.990475 0.000000
0.000000 0.000000 7.587627
K S
4 6
direct
0.417481 0.582519 0.657021 K
0.582519 0.417481 0.157021 K
0.894319 0.105681 0.386944 K
0.105681 0.894319 0.886944 K
0.387109 0.072638 0.500384 S
0.612891 0.927362 0.000384 S
0.927362 0.612891 0.500384 S
0.072638 ... | [[3.73497947, 0.7402455, -0.00100974], [0.74009627, 4.19320208, -0.0008847600000000001], [0.00100662, 0.00088784, 3.73813518]] | [[7.491525859999999, 1.71458721, -0.018539189999999], [1.71443798, 8.55302675, -0.023529429999999], [-0.01652283, -0.021756829999999002, 7.97810162]] | 1.97 | 3.89 | 8.01 | 0.903633 | false |
mp-2517 | Ca2Si | 12 | 62 | 332.052954 | Full Formula (Ca8 Si4)
Reduced Formula: Ca2Si
abc : 4.819887 7.614753 9.047210
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Ca 0.75 0.346168 0.925947
1 Ca 0.25 0.653832 0.074053
2 Ca 0.75 0.846168 0.574053
... | 0.29 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 62, u'material_id': u'mp-2517', u'point_g... | Ca8 Si4
1.0
4.819887 0.000000 0.000000
0.000000 7.614753 0.000000
0.000000 0.000000 9.047210
Ca Si
8 4
direct
0.750000 0.346168 0.925947 Ca
0.250000 0.653832 0.074053 Ca
0.750000 0.846168 0.574053 Ca
0.250000 0.153832 0.425947 Ca
0.250000 0.019888 0.822417 Ca
0.750000 0.980112 0.177583 Ca
0.250000 0.519888 0.677583 Ca
... | [[16.01807153, -6.645e-05, 0.0006548], [6.619e-05, 16.23532251, -0.00708751], [-0.00024239999999999998, 0.00674371, 15.03490622]] | [[30.13232448, 0.00117648, -0.0032282400000000003], [0.00130912, 30.956567919999998, -0.016158230000000003], [-0.00412544, -0.00232701, 27.158576330000002]] | 3.97 | 15.76 | 29.42 | 1.468643 | false |
mp-566285 | FeF3 | 16 | 227 | 287.87678 | Full Formula (Fe4 F12)
Reduced Formula: FeF3
abc : 7.411518 7.411519 7.411519
angles: 60.000003 60.000001 60.000003
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Fe 0 0 0.5
1 Fe 0 0 0
2 Fe 0 0.5 0
... | 2.68 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 4*5 12*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 5.3 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\n... | Fe4 F12
1.0
6.418563 0.000000 3.705759
2.139521 6.051480 3.705759
0.000000 0.000000 7.411519
Fe F
4 12
direct
0.000000 0.000000 0.500000 Fe
0.000000 0.000000 0.000000 Fe
0.000000 0.500000 0.000000 Fe
0.500000 0.000000 0.000000 Fe
0.938548 0.938548 0.311452 F
0.938548 0.311452 0.311452 F
0.311452 0.938548 0.311452 F
0.0... | [[2.22372425, -4.1540000000000005e-05, 3.0070000000000005e-05], [-4.693e-05, 2.22369892, 1.8540000000000002e-05], [-3.0430000000000005e-05, 2.771e-05, 2.22410153]] | [[6.14863187, 0.00028874, 0.00118534], [0.00028335000000000003, 6.14772328, 0.0007410800000000001], [0.00112484, 0.00075025, 6.155488050000001]] | 1.49 | 2.22 | 6.15 | 0.788875 | false |
mp-22872 | SbCl3 | 16 | 62 | 576.387265 | Full Formula (Sb4 Cl12)
Reduced Formula: SbCl3
abc : 6.947730 8.869212 9.353764
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Sb 0.988356 0.001435 0.75
1 Sb 0.488356 0.498565 0.25
2 Sb 0.511644 0.50143... | 3.74 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 62, u'material_id': u'mp-22872', u'point_... | Sb4 Cl12
1.0
6.947730 0.000000 0.000000
0.000000 8.869212 0.000000
0.000000 0.000000 9.353764
Sb Cl
4 12
direct
0.988356 0.001435 0.750000 Sb
0.488356 0.498565 0.250000 Sb
0.511644 0.501435 0.750000 Sb
0.011644 0.998565 0.250000 Sb
0.125919 0.167634 0.432928 Cl
0.625919 0.332366 0.567072 Cl
0.374081 0.667634 0.067072 C... | [[2.79310307, -0.00025871, -0.00013756], [0.00016716, 2.65000696, -2.37e-06], [2.7260000000000003e-05, -1.2720000000000002e-05, 3.41426423]] | [[3.6010331, -0.0006470100000000001, 0.00013788], [-0.00022114000000000001, 3.285589599999999, 0.00034056], [0.0003027, 0.00033021000000000005, 16.13121528]] | 1.72 | 2.95 | 7.67 | 0.884795 | false |
mp-2160 | Sb2Se3 | 20 | 62 | 597.341134 | Full Formula (Sb8 Se12)
Reduced Formula: Sb2Se3
abc : 4.029937 11.541427 12.842946
angles: 90.000000 90.000000 90.000000
Sites (20)
# SP a b c
--- ---- ---- -------- --------
0 Sb 0.75 0.036442 0.137589
1 Sb 0.25 0.963558 0.862411
2 Sb 0.25 0.536442 0.362411... | 0.76 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 20*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 20, u'space_group': 62, u'material_id': u'mp-2160', u'point_g... | Sb8 Se12
1.0
4.029937 0.000000 0.000000
0.000000 11.541427 0.000000
0.000000 0.000000 12.842946
Sb Se
8 12
direct
0.750000 0.036442 0.137589 Sb
0.250000 0.963558 0.862411 Sb
0.250000 0.536442 0.362411 Sb
0.750000 0.463558 0.637589 Sb
0.250000 0.331799 0.035783 Sb
0.750000 0.668201 0.964217 Sb
0.750000 0.831799 0.464217... | [[19.1521058, 5.5e-06, 0.00025268], [-1.0780000000000002e-05, 18.49343546, -0.00026897], [0.00022614, 0.00131528, 9.6429184]] | [[81.93819038000001, 0.0006755800000000001, 0.0011109000000000002], [0.0006592999999999999, 95.8034331, -0.01057681], [0.00108436, -0.00899256, 12.8367192]] | 3.97 | 15.76 | 63.53 | 1.802979 | true |
mp-22855 | HgCl2 | 12 | 62 | 391.783508 | Full Formula (Hg4 Cl8)
Reduced Formula: HgCl2
abc : 4.367340 6.603722 13.584397
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- ---- --------
0 Hg 0.557482 0.75 0.373933
1 Hg 0.057482 0.25 0.126067
2 Hg 0.442518 0.25 0.626067
... | 2.87 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 62, u'material_id': u'mp-22855', u'point_... | Hg4 Cl8
1.0
4.367340 0.000000 0.000000
0.000000 6.603722 0.000000
0.000000 0.000000 13.584397
Hg Cl
4 8
direct
0.557482 0.750000 0.373933 Hg
0.057482 0.250000 0.126067 Hg
0.442518 0.250000 0.626067 Hg
0.942518 0.750000 0.873933 Hg
0.275466 0.750000 0.006681 Cl
0.775466 0.250000 0.493319 Cl
0.724534 0.250000 0.993319 Cl... | [[3.2368426, 0.00010582, 0.00014162000000000002], [-2.3210000000000003e-05, 2.57196537, -2.3940000000000005e-05], [-0.00026833, 4.759000000000001e-05, 3.41958504]] | [[6.095972140000001, 3.2229999999999995e-05, 0.0012052500000000002], [-9.680000000000002e-05, 4.63167365, 0.0007355700000000001], [0.0007953000000000001, 0.0008070999999999999, 4.6784851]] | 1.75 | 3.08 | 5.14 | 0.710963 | true |
mp-2184 | As2O3 | 20 | 227 | 398.766445 | Full Formula (As8 O12)
Reduced Formula: As2O3
abc : 8.261860 8.261861 8.261861
angles: 60.000002 60.000001 60.000000
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 As 0.223929 0.223929 0.223929
1 As 0.776071 0.776071 0.171788
2 As 0.776071 ... | 4.01 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 20*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 20, u'space_group': 227, u'material_id': u'mp-2184', u'point_... | As8 O12
1.0
7.154981 0.000000 4.130930
2.384994 6.745781 4.130930
0.000000 0.000000 8.261861
As O
8 12
direct
0.223929 0.223929 0.223929 As
0.776071 0.776071 0.171788 As
0.776071 0.171788 0.776071 As
0.171788 0.776071 0.776071 As
0.223929 0.828212 0.223929 As
0.828212 0.223929 0.223929 As
0.223929 0.223929 0.828212 As
... | [[2.80042072, -0.00047571, -6.629e-05], [-0.00027235, 2.80071358, 3.526e-05], [-7.202e-05, 0.00020031, 2.8000469900000002]] | [[3.8341789200000003, -0.00093448, -0.00028136000000000003], [-0.00073112, 3.8353574100000003, 0.00017061000000000002], [-0.00028709000000000004, 0.00033566, 3.8331174900000002]] | 1.67 | 2.8 | 3.83 | 0.583199 | false |
mp-7623 | MgAs4 | 20 | 92 | 482.420391 | Full Formula (Mg4 As16)
Reduced Formula: MgAs4
abc : 5.473979 5.473979 16.099760
angles: 90.000000 90.000000 90.000000
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0.803141 0.803141 0.5
1 Mg 0.696859 0.303141 0.75
2 Mg 0.303141 0.696859... | 0.81 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 20*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 20, u'space_group': 92, u'material_id': u'mp-7623', u'point_g... | Mg4 As16
1.0
5.473979 0.000000 0.000000
0.000000 5.473979 0.000000
0.000000 0.000000 16.099760
Mg As
4 16
direct
0.803141 0.803141 0.500000 Mg
0.696859 0.303141 0.750000 Mg
0.303141 0.696859 0.250000 Mg
0.196859 0.196859 0.000000 Mg
0.400573 0.476069 0.875007 As
0.900573 0.023931 0.874993 As
0.976069 0.099427 0.625007 ... | [[14.22267136, 0.00263467, 0.00031949999999999996], [-0.00262301, 14.22268261, -0.00032337], [-0.00032602, 0.00046414, 13.1858102]] | [[18.55955929, 0.00261059, -0.01657587], [-0.00264709, 18.55826492, 0.00306399], [-0.01722139, 0.0038515, 15.18242828]] | 3.73 | 13.88 | 17.43 | 1.241297 | false |
mp-22889 | ZnCl2 | 12 | 33 | 338.43171 | Full Formula (Zn4 Cl8)
Reduced Formula: ZnCl2
abc : 6.357700 6.575851 8.095041
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0.374696 0.576507 0.375085
1 Zn 0.874696 0.423493 0.624915
2 Zn 0.874696 ... | 4.04 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 33, u'material_id': u'mp-22889', u'point_... | Zn4 Cl8
1.0
6.357700 0.000000 0.000000
0.000000 6.575851 0.000000
0.000000 0.000000 8.095041
Zn Cl
4 8
direct
0.374696 0.576507 0.375085 Zn
0.874696 0.423493 0.624915 Zn
0.874696 0.923493 0.875085 Zn
0.374696 0.076507 0.124915 Zn
0.985905 0.590736 0.859199 Cl
0.485905 0.409264 0.140801 Cl
0.485905 0.909264 0.359199 Cl
... | [[2.8364468499999997, -0.00258737, -0.0025487], [0.0025705999999999997, 2.84538088, 0.00032739], [0.00257035, -0.00040843, 2.75328006]] | [[5.38019338, 0.007023939999999, 0.0018724500000000001], [0.01218191, 5.67690975, 0.0009137500000000001], [0.0069914999999999995, 0.000177929999999, 4.30658511]] | 1.68 | 2.81 | 5.12 | 0.70927 | false |
mp-30106 | AsCl5 | 12 | 59 | 423.565824 | Full Formula (As2 Cl10)
Reduced Formula: AsCl5
abc : 6.789455 7.736853 8.063464
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- --------- --------
0 As 0.825135 0.25 0.75
1 As 0.174865 0.75 0.25
2 Cl 0.826177 0.... | 1.44 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 59, u'material_id': u'mp-30106', u'point_... | As2 Cl10
1.0
6.789455 0.000000 0.000000
0.000000 7.736853 0.000000
0.000000 0.000000 8.063464
As Cl
2 10
direct
0.825135 0.250000 0.750000 As
0.174865 0.750000 0.250000 As
0.826177 0.250000 0.470233 Cl
0.826177 0.250000 0.029767 Cl
0.339247 0.508376 0.250000 Cl
0.339247 -0.008376 0.250000 Cl
0.660753 1.008376 0.750000 ... | [[2.43671628, -0.00060829, -6.05e-05], [-0.00049061, 2.40437866, 8.444000000000001e-05], [2.5830000000000005e-05, -9.217000000000001e-05, 2.78006128]] | [[2.7281602, -0.00113847, -0.000109579999999], [-0.0010207900000000002, 2.76594172, 0.00015581999999900002], [-2.3250000000000003e-05, -2.078999999999999e-05, 3.71317721]] | 1.59 | 2.54 | 3.07 | 0.487138 | true |
mp-561258 | ZnS | 20 | 186 | 405.046032 | Full Formula (Zn10 S10)
Reduced Formula: ZnS
abc : 3.854053 3.854053 31.487513
angles: 90.000000 90.000000 120.000005
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0.666667 0.333333 0.199995
1 Zn 0 0 0.799986
2 Zn 0.666667 0... | 2.03 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 20*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 20, u'space_group': 186, u'material_id': u'mp-561258', u'poin... | Zn10 S10
1.0
3.854053 0.000000 0.000000
-1.927027 3.337708 0.000000
0.000000 0.000000 31.487513
Zn S
10 10
direct
0.666667 0.333333 0.199995 Zn
0.000000 0.000000 0.799986 Zn
0.666667 0.333333 0.899987 Zn
0.333333 0.666667 0.699995 Zn
0.333333 0.666667 0.099995 Zn
0.666667 0.333333 0.599995 Zn
0.000000 0.000000 0.000017... | [[5.9211823, 0.03795907, -0.00543883], [0.037787470000000004, 5.91040482, -0.00746284], [-0.01083875, -0.00679514, 5.90557411]] | [[9.27651302, 0.04816375, 0.01520104], [0.047992150000000004, 9.25770874, -0.05166104], [0.00980112, -0.05099334, 9.3467457]] | 2.43 | 5.91 | 9.29 | 0.968016 | false |
mp-17173 | Rh2S3 | 20 | 60 | 321.405484 | Full Formula (Rh8 S12)
Reduced Formula: Rh2S3
abc : 6.054613 6.200188 8.561740
angles: 90.000000 90.000000 90.000000
Sites (20)
# SP a b c
--- ---- -------- ------- --------
0 Rh 0.751483 0.03212 0.392872
1 Rh 0.751483 0.46788 0.607128
2 Rh 0.748517 0.53... | 0.19 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 20*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 20, u'space_group': 60, u'material_id': u'mp-17173', u'point_... | Rh8 S12
1.0
6.054613 0.000000 0.000000
0.000000 6.200188 0.000000
0.000000 0.000000 8.561740
Rh S
8 12
direct
0.751483 0.032120 0.392872 Rh
0.751483 0.467880 0.607128 Rh
0.748517 0.532120 0.107128 Rh
0.748517 0.967880 0.892872 Rh
0.248517 0.967880 0.607128 Rh
0.248517 0.532120 0.392872 Rh
0.251483 0.467880 0.892872 Rh
... | [[25.40137236, -0.00585785, 0.00056917], [0.00584042, 26.65505338, -0.00049223], [-1.1370000000000001e-05, -0.00072628, 23.82525154]] | [[27.05259436, 6.233999999999927e-05, -0.01035209], [0.01176061, 28.573390439999997, 0.01115197], [-0.01093263, 0.010917920000000001, 26.31897036]] | 5.03 | 25.29 | 27.31 | 1.436322 | false |
mp-568233 | CdI2 | 6 | 166 | 240.292057 | Full Formula (Cd2 I4)
Reduced Formula: CdI2
abc : 14.981794 14.981794 14.981794
angles: 16.633329 16.633331 16.633334
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0 0 0
1 Cd 0.5 0.5 0.5
2 I 0.205628 0.205628 0.205... | 2.37 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 166, u'material_id': u'mp-568233', u'point_... | Cd2 I4
1.0
4.404608 0.071177 14.319515
2.211880 3.809622 14.319515
0.121352 0.071177 14.981133
Cd I
2 4
direct
0.000000 0.000000 0.000000 Cd
0.500000 0.500000 0.500000 Cd
0.205628 0.205628 0.205628 I
0.627711 0.627711 0.627711 I
0.794372 0.794372 0.794372 I
0.372289 0.372289 0.372289 I
| [[5.10894404, -0.01814777, -0.20447131000000002], [-0.01814689, 5.13012956, -0.12051838000000001], [-0.2044684, -0.12052089, 3.80684071]] | [[13.39361434, -0.12394707999999902, -1.37489387], [-0.12394619999999901, 13.53147972, -0.80736545], [-1.37489096, -0.80736796, 4.68746957]] | 2.16 | 4.68 | 10.54 | 1.022841 | true |
mp-713 | KAs | 16 | 19 | 525.035281 | Full Formula (K8 As8)
Reduced Formula: KAs
abc : 6.561307 6.803489 11.761601
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 K 0.083712 0.601951 0.961007
1 K 0.583712 0.398049 0.538993
2 K 0.416288 0.1... | 0.67 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 19, u'material_id': u'mp-713', u'point_gr... | K8 As8
1.0
6.561307 0.000000 0.000000
0.000000 6.803489 0.000000
0.000000 0.000000 11.761601
K As
8 8
direct
0.083712 0.601951 0.961007 K
0.583712 0.398049 0.538993 K
0.416288 0.101951 0.038993 K
0.916288 0.898049 0.461007 K
0.349625 0.856331 0.669096 K
0.849625 0.143669 0.830904 K
0.150375 0.356331 0.330904 K
0.650375... | [[11.41806619, 0.0034735300000000003, 0.00675023], [-0.00349907, 6.06394121, 0.00051387], [-0.0069387, -0.00071027, 5.8950632800000005]] | [[16.53800661, 0.00398162, 0.00974741], [-0.00299098, 11.599371529999999, 0.00249623], [-0.0039415200000000004, 0.0012720899999990002, 10.25238046]] | 2.79 | 7.79 | 12.8 | 1.10721 | false |
mp-13456 | ZnS | 10 | 160 | 202.530061 | Full Formula (Zn5 S5)
Reduced Formula: ZnS
abc : 15.910435 15.910435 15.910435
angles: 13.908782 13.908786 13.908783
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0.266679 0.266679 0.266679
1 Zn 0.866684 0.866684 0.866684
2 Zn 0.466673 0.4... | 2.04 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 160, u'material_id': u'mp-13456', u'point... | Zn5 S5
1.0
3.826852 0.001413 15.443353
1.886114 3.329770 15.443353
0.002422 0.001413 15.910435
Zn S
5 5
direct
0.266679 0.266679 0.266679 Zn
0.866684 0.866684 0.866684 Zn
0.466673 0.466673 0.466673 Zn
0.733320 0.733320 0.733320 Zn
0.000043 0.000043 0.000043 Zn
0.316712 0.316712 0.316712 S
0.916607 0.916607 0.916607 S
0... | [[5.90920655, -3.3950000000000005e-05, -0.00195295], [-8.154000000000001e-05, 5.90949637, -0.00104427], [-0.00277707, -0.00184238, 5.88125093]] | [[9.21999876, 0.001625919999999, 0.018791540000000002], [0.00157833, 9.21544794, 0.01168217], [0.01796742, 0.010884060000000001, 9.35993088]] | 2.43 | 5.9 | 9.27 | 0.96708 | false |
mp-23184 | BCl3 | 8 | 176 | 278.214475 | Full Formula (B2 Cl6)
Reduced Formula: BCl3
abc : 6.477791 6.477791 7.655882
angles: 90.000000 90.000000 119.999997
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 B 0.333333 0.666667 0.25
1 B 0.666667 0.333333 0.75
2 Cl 0.068786 0.393166 0.25
3 ... | 4.71 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 176, u'material_id': u'mp-23184', u'point_g... | B2 Cl6
1.0
6.477791 0.000001 0.000000
-3.238896 5.609931 0.000000
0.000000 0.000000 7.655882
B Cl
2 6
direct
0.333333 0.666667 0.250000 B
0.666667 0.333333 0.750000 B
0.068786 0.393166 0.250000 Cl
0.675620 0.068786 0.750000 Cl
0.393166 0.324380 0.750000 Cl
0.606834 0.675620 0.250000 Cl
0.324380 0.931214 0.250000 Cl
0.9... | [[2.1681357, -0.00013418, -4.7140000000000006e-05], [0.00011286, 2.16836833, 4.0050000000000004e-05], [3.187e-05, -0.00011257, 1.75819994]] | [[2.40832421, 6.201000000000002e-05, -0.00010566], [0.00030905, 2.409266079999999, 7.104000000000001e-05], [-2.6650000000000004e-05, -8.158e-05, 1.7685980300000002]] | 1.43 | 2.03 | 2.2 | 0.342423 | true |
mp-19795 | InS | 8 | 58 | 205.081574 | Full Formula (In4 S4)
Reduced Formula: InS
abc : 3.998044 4.803976 10.677713
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- -------- --------
0 In 0.5 0.370696 0.619508
1 In 0.5 0.629304 0.380492
2 In 0 0.870696 0.880492
3 In ... | 1.35 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 58, u'material_id': u'mp-19795', u'point_gr... | In4 S4
1.0
3.998044 0.000000 0.000000
0.000000 4.803976 0.000000
0.000000 0.000000 10.677713
In S
4 4
direct
0.500000 0.370696 0.619508 In
0.500000 0.629304 0.380492 In
0.000000 0.870696 0.880492 In
0.000000 0.129304 0.119508 In
0.500000 0.540294 0.845739 S
0.500000 0.459706 0.154261 S
0.000000 0.040294 0.654261 S
0.00... | [[7.84540522, -0.00047293, 0.00015855], [0.00034378, 7.50150552, -0.00473232], [0.00017445, -0.00020363, 10.97588225]] | [[13.694947410000001, -0.00061861, 0.00048260999999900006], [0.00019810000000000002, 13.447788710000001, -0.03149065], [0.00049851, -0.02696196, 18.34926575]] | 2.96 | 8.77 | 15.16 | 1.180699 | false |
mp-7709 | ZnF2 | 12 | 60 | 144.52932 | Full Formula (Zn4 F8)
Reduced Formula: ZnF2
abc : 4.761767 5.248749 5.782718
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0.5 0.75 0.338873
1 Zn 0 0.25 0.161127
2 Zn 0.5 0.... | 3.56 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 60, u'material_id': u'mp-7709', u'point_g... | Zn4 F8
1.0
4.761767 0.000000 0.000000
0.000000 5.248749 0.000000
0.000000 0.000000 5.782718
Zn F
4 8
direct
0.500000 0.750000 0.338873 Zn
0.000000 0.250000 0.161127 Zn
0.500000 0.250000 0.661127 Zn
0.000000 0.750000 0.838873 Zn
0.729746 0.080632 0.386266 F
0.229746 0.919368 0.113734 F
0.770254 0.580632 0.113734 F
0.270... | [[2.52460403, -0.00046894, -0.00010626], [-0.00151993, 2.59031965, -0.00027945], [0.00050334, 0.00031304, 2.54520021]] | [[8.72432162, 0.0009463900000000001, -0.00747102], [-0.00010460000000000001, 8.10076209, -0.01847184], [-0.00686142, -0.01787935, 8.30226553]] | 1.6 | 2.55 | 8.38 | 0.923244 | false |
mp-1958 | SrTe | 2 | 225 | 76.006701 | Full Formula (Sr1 Te1)
Reduced Formula: SrTe
abc : 4.754691 4.754691 4.754691
angles: 59.999995 59.999994 59.999997
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Sr 0 0 0
1 Te 0.5 0.5 0.5 | 1.76 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 2*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 2, u'space_group': 225, u'material_id': u'mp-1958', u'point_gr... | Sr1 Te1
1.0
4.117683 0.000000 2.377346
1.372561 3.882189 2.377346
0.000000 0.000000 4.754691
Sr Te
1 1
direct
0.000000 0.000000 0.000000 Sr
0.500000 0.500000 0.500000 Te
| [[5.8972285, -1.389e-05, -1.91e-06], [-2.63e-06, 5.89724172, 3.6e-07], [-1.46e-06, -2.9e-07, 5.89722025]] | [[12.397659789999999, -0.001691239999999, 0.00010182], [-0.00167998, 12.40389968, 0.00012088000000000001], [0.00010227000000000001, 0.00012023, 12.39572562]] | 2.43 | 5.9 | 12.4 | 1.093422 | false |
mp-1541 | BeSe | 2 | 216 | 34.823682 | Full Formula (Be1 Se1)
Reduced Formula: BeSe
abc : 3.665472 3.665472 3.665472
angles: 59.999998 60.000001 59.999993
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Be 0 0 0
1 Se 0.25 0.25 0.25 | 2.67 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 2*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1541', u'point_gr... | Be1 Se1
1.0
3.174392 0.000000 1.832736
1.058131 2.992845 1.832736
0.000000 0.000000 3.665472
Be Se
1 1
direct
0.000000 0.000000 0.000000 Be
0.250000 0.250000 0.250000 Se
| [[5.99847766, 1.3130000000000001e-05, 7.650000000000002e-05], [-1.4630000000000002e-05, 5.99847878, 5.369e-05], [-8.511e-05, -6.052e-05, 5.99846943]] | [[7.722366689999999, -0.0016027300000000001, 0.0021276100000000003], [-0.00163049, 7.72051082, 0.002993779999999], [0.001966, 0.002879569999999, 7.7242697]] | 2.45 | 6 | 7.72 | 0.887617 | false |
mp-252 | BeTe | 2 | 216 | 45.505516 | Full Formula (Be1 Te1)
Reduced Formula: BeTe
abc : 4.007372 4.007372 4.007372
angles: 60.000004 60.000000 59.999999
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Be 0 0 0
1 Te 0.25 0.25 0.25 | 2.02 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 2*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 2, u'space_group': 216, u'material_id': u'mp-252', u'point_gro... | Be1 Te1
1.0
3.470486 0.000000 2.003686
1.156829 3.272006 2.003686
0.000000 0.000000 4.007372
Be Te
1 1
direct
0.000000 0.000000 0.000000 Be
0.250000 0.250000 0.250000 Te
| [[7.4114375, 3.33e-06, 5.2900000000000005e-05], [-4.5900000000000004e-05, 7.41149753, 4.288e-05], [-8.626e-05, -5.9680000000000005e-05, 7.41143722]] | [[8.49385665, 0.00354639, 0.00606309], [0.0034971599999990004, 8.49653619, 0.0016093400000000001], [0.00592393, 0.00150678, 8.50476632]] | 2.72 | 7.41 | 8.5 | 0.929419 | false |
mp-7826 | HgO | 6 | 152 | 109.441624 | Full Formula (Hg3 O3)
Reduced Formula: HgO
abc : 3.757295 3.757295 8.951613
angles: 90.000000 90.000000 120.000006
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Hg 0.227662 0.227662 0
1 Hg 0 0.772338 0.666667
2 Hg 0.772338 0 0... | 1.31 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 152, u'material_id': u'mp-7826', u'point_gr... | Hg3 O3
1.0
3.757295 0.000000 0.000000
-1.878648 3.253913 0.000000
0.000000 0.000000 8.951613
Hg O
3 3
direct
0.227662 0.227662 0.000000 Hg
0.000000 0.772338 0.666667 Hg
0.772338 0.000000 0.333333 Hg
0.560642 0.560642 0.500000 O
0.000000 0.439358 0.166667 O
0.439358 0.000000 0.833333 O
| [[5.06385237, -3.7550000000000005e-05, 3.312e-05], [3.503e-05, 5.0638424, -1.54e-05], [-5.073000000000001e-05, -1.5380000000000002e-05, 6.6008997]] | [[9.58568061, -0.00026164, -0.0015731900000000001], [-0.00018906, 9.577909940000001, 0.0019445200000000001], [-0.0016570399999990002, 0.00194454, 11.83404131]] | 2.36 | 5.58 | 10.33 | 1.0141 | false |
mp-2076 | ZrSe2 | 3 | 164 | 83.828793 | Full Formula (Zr1 Se2)
Reduced Formula: ZrSe2
abc : 3.804685 3.804684 6.686907
angles: 90.000000 90.000000 120.000000
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Zr 0 0 0
1 Se 0.666667 0.333333 0.761837
2 Se 0.333333 0.666667... | 0.33 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 3*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 3, u'space_group': 164, u'material_id': u'mp-2076', u'point_gr... | Zr1 Se2
1.0
3.804685 0.000000 0.000000
-1.902342 3.294953 0.000000
0.000000 0.000000 6.686907
Zr Se
1 2
direct
0.000000 0.000000 0.000000 Zr
0.666667 0.333333 0.761837 Se
0.333333 0.666667 0.238163 Se
| [[15.75472199, -1.2170000000000002e-05, 3.46e-06], [-1.337e-05, 15.75471256, -1.8170000000000004e-05], [2.1e-06, -0.00010656, 5.3867081]] | [[84.57900286, 0.00120125, -4.78e-05], [0.00120005, 84.59758108, -9.600000000000001e-06], [-4.916000000000001e-05, -9.799e-05, 5.811858509999999]] | 3.51 | 12.3 | 58.33 | 1.765892 | false |
mp-11327 | Rb2Se | 3 | 225 | 133.95658 | Full Formula (Rb2 Se1)
Reduced Formula: Rb2Se
abc : 5.743276 5.743276 5.743276
angles: 59.999999 60.000000 59.999999
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Rb 0.75 0.75 0.75
1 Rb 0.25 0.25 0.25
2 Se 0 0 0 | 1.8 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 3*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 3, u'space_group': 225, u'material_id': u'mp-11327', u'point_g... | Rb2 Se1
1.0
4.973823 0.000000 2.871638
1.657941 4.689365 2.871638
0.000000 0.000000 5.743276
Rb Se
2 1
direct
0.750000 0.750000 0.750000 Rb
0.250000 0.250000 0.250000 Rb
0.000000 0.000000 0.000000 Se
| [[3.30723807, -1.8740000000000004e-05, -0.00010518], [-2.595e-05, 3.30774607, -0.00016819], [-0.00010201000000000001, -0.00016702, 3.3289937]] | [[6.97974158, 0.00919802, -0.00017762000000000002], [0.009190809999999001, 6.95734296, -0.00043747999999900006], [-0.00017444999999900003, -0.00043631000000000003, 6.44510217]] | 1.82 | 3.31 | 6.79 | 0.83187 | false |
mp-7808 | BaP3 | 8 | 12 | 202.982679 | Full Formula (Ba2 P6)
Reduced Formula: BaP3
abc : 4.800182 7.064152 7.064152
angles: 66.526235 71.333240 71.333240
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ba 0.315661 0.825893 0.825893
1 Ba 0.684339 0.174107 0.174107
2 P 0.020922 0.5... | 0.57 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 12, u'material_id': u'mp-7808', u'point_gro... | Ba2 P6
1.0
4.544624 -0.002683 1.545359
1.435001 6.318614 2.813917
-0.013977 0.003114 7.064137
Ba P
2 6
direct
0.315661 0.825893 0.825893 Ba
0.684339 0.174107 0.174107 Ba
0.020922 0.591569 0.591569 P
0.979078 0.408431 0.408431 P
0.709151 0.649294 0.184618 P
0.290849 0.815382 0.350706 P
0.290849 0.350706 0.815382 P
0.709... | [[10.68327309, 0.39176825, 0.7392478], [0.3918722, 9.74722159, -0.57313212], [0.73918413, -0.57317196, 9.62319706]] | [[16.217768, 1.092768559999999, 1.20094296], [1.092872509999999, 16.45487909, -1.119609619999999], [1.20087929, -1.11964946, 16.18927453]] | 3.17 | 10.02 | 16.29 | 1.211921 | false |
mp-30139 | BeBr2 | 6 | 72 | 203.457375 | Full Formula (Be2 Br4)
Reduced Formula: BeBr2
abc : 5.586941 6.249856 7.177753
angles: 115.808396 112.903774 90.000001
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Be 0.25 0 0
1 Be 0.75 0 0
2 Br 0.103213 0.295555 0.206... | 5.18 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 72, u'material_id': u'mp-30139', u'point_gr... | Be2 Br4
1.0
5.056933 0.000000 -2.375151
-1.253786 5.510248 -2.669435
0.282401 -0.005549 7.172193
Be Br
2 4
direct
0.250000 0.000000 0.000000 Be
0.750000 0.000000 0.000000 Be
0.103213 0.295555 0.206425 Br
0.896787 0.704445 0.793575 Br
0.396787 0.089129 0.793575 Br
0.603213 0.910871 0.206425 Br
| [[2.73556899, 0.00131379, -0.17396065], [0.00127444, 2.36112469, 0.00275324], [-0.17397687, 0.0027500800000000002, 2.44688146]] | [[4.12222257, -0.0006467399999990001, -0.6998060799999991], [-0.000686089999999, 2.62549782, -0.00272562], [-0.699822299999999, -0.00272878, 2.94939616]] | 1.59 | 2.51 | 3.23 | 0.509203 | false |
mp-30373 | RbAu | 2 | 221 | 74.195533 | Full Formula (Rb1 Au1)
Reduced Formula: RbAu
abc : 4.202031 4.202031 4.202031
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Rb 0.5 0.5 0.5
1 Au 0 0 0 | 0.37 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 2*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 2, u'space_group': 221, u'material_id': u'mp-30373', u'point_g... | Rb1 Au1
1.0
4.202031 0.000000 0.000000
0.000000 4.202031 0.000000
0.000000 0.000000 4.202031
Rb Au
1 1
direct
0.500000 0.500000 0.500000 Rb
0.000000 0.000000 0.000000 Au
| [[5.29300332, -1.36e-06, -5.5410000000000007e-05], [-1.49e-06, 5.29299914, -5.3610000000000003e-05], [-5.536e-05, -5.368000000000001e-05, 5.29297301]] | [[9.828467920000001, -1.95e-06, -8.872e-05], [-2.08e-06, 9.8309297, -6.799e-05], [-8.867000000000002e-05, -6.806000000000001e-05, 9.828104100000001]] | 2.3 | 5.29 | 9.83 | 0.992554 | false |
mp-557835 | TlF | 4 | 129 | 93.276904 | Full Formula (Tl2 F2)
Reduced Formula: TlF
abc : 3.842626 3.842626 6.317102
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- ---- ---- --------
0 Tl 0.75 0.75 0.753352
1 Tl 0.25 0.25 0.246648
2 F 0.25 0.25 0.853267
3 F 0.75 0.75 0.... | 2.99 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 129, u'material_id': u'mp-557835', u'point_... | Tl2 F2
1.0
3.842626 0.000000 0.000000
0.000000 3.842626 0.000000
0.000000 0.000000 6.317102
Tl F
2 2
direct
0.750000 0.750000 0.753352 Tl
0.250000 0.250000 0.246648 Tl
0.250000 0.250000 0.853267 F
0.750000 0.750000 0.146733 F
| [[4.04860288, -0.00228146, -0.00217392], [-0.00224039, 4.04850343, -0.00213224], [-0.00218446, -0.00221294, 3.94963089]] | [[82.34239199000001, -0.006612629999999, -0.04853358], [-0.00657156, 82.47090039999999, -0.04753058], [-0.048544119999999004, -0.047611280000000006, 8.2462162]] | 2 | 4.02 | 57.69 | 1.761101 | false |
mp-11714 | SiC | 8 | 186 | 83.963159 | Full Formula (Si4 C4)
Reduced Formula: SiC
abc : 3.094006 3.094006 10.127816
angles: 90.000000 90.000000 119.999998
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.666667 0.333333 0.937849
1 Si 0.333333 0.666667 0.437849
2 Si 0 0 ... | 2.22 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 186, u'material_id': u'mp-11714', u'point_g... | Si4 C4
1.0
3.094006 0.000000 0.000000
-1.547003 2.679488 0.000000
0.000000 0.000000 10.127816
Si C
4 4
direct
0.666667 0.333333 0.937849 Si
0.333333 0.666667 0.437849 Si
0.000000 0.000000 0.687897 Si
0.000000 0.000000 0.187897 Si
0.666667 0.333333 0.749820 C
0.333333 0.666667 0.249820 C
0.000000 0.000000 0.500434 C
0.0... | [[7.03075891, 1.5599999999999999e-06, -0.00179249], [1.6299999999999999e-06, 7.03076141, 0.0047170400000000005], [0.0017924100000000001, -0.00471658, 7.31603603]] | [[10.32256544, 3.4550000000000006e-05, 0.032914149999999004], [3.4620000000000004e-05, 10.32253272, -0.08343273], [0.03649905, -0.09286635, 10.98982715]] | 2.67 | 7.13 | 10.54 | 1.022841 | false |
mp-550172 | SnO2 | 6 | 58 | 75.516858 | Full Formula (Sn2 O4)
Reduced Formula: SnO2
abc : 3.240898 4.788004 4.866582
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- -------- --------
0 Sn 0.5 0.5 0.5
1 Sn 0 0 0
2 O 0 0.291855 0.321042
3 O 0.5 0.791... | 0.81 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 58, u'material_id': u'mp-550172', u'point_g... | Sn2 O4
1.0
3.240898 0.000000 0.000000
0.000000 4.788004 0.000000
0.000000 0.000000 4.866582
Sn O
2 4
direct
0.500000 0.500000 0.500000 Sn
0.000000 0.000000 0.000000 Sn
0.000000 0.291855 0.321042 O
0.500000 0.791855 0.178958 O
0.500000 0.208145 0.821042 O
0.000000 0.708145 0.678958 O
| [[4.93440499, 9.398e-05, 7.796e-05], [-7.557000000000001e-05, 4.7256192, 0.025179510000000002], [-4.9420000000000005e-05, 0.01658263, 4.72318858]] | [[10.54311606, 0.00191161, -0.00154255], [0.0017420600000000001, 13.26118538, 0.009403729999999002], [-0.00166993, 0.00080685, 13.95477196]] | 2.19 | 4.79 | 12.59 | 1.100026 | false |
mp-27630 | CrCl3 | 8 | 12 | 199.758935 | Full Formula (Cr2 Cl6)
Reduced Formula: CrCl3
abc : 6.060106 6.060105 6.580753
angles: 98.591415 98.591416 119.991253
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Cr 0.166681 0.833319 0
1 Cr 0.833319 0.166681 0
2 Cl 0.071681 0.43115 0.787... | 1.41 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 2*5 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 12, u'material_id': u'mp-27630', u'poin... | Cr2 Cl6
1.0
5.983615 0.000805 -0.959809
-3.222613 5.041667 -0.959809
0.059743 0.109110 6.579577
Cr Cl
2 6
direct
0.166681 0.833319 0.000000 Cr
0.833319 0.166681 0.000000 Cr
0.071681 0.431150 0.787558 Cl
0.568850 0.928319 0.212442 Cl
0.790878 0.790878 0.786874 Cl
0.209122 0.209122 0.213126 Cl
0.431150 0.071681 0.787558 ... | [[4.55747074, -0.07594363, -0.25368592], [-0.07560224, 4.46010679, -0.46356222], [-0.25373024, -0.46352302, 3.05219012]] | [[6.37820252, -0.14448323000000002, -0.49830177000000003], [-0.14414184000000002, 6.19114853, -0.9093931900000001], [-0.498346089999999, -0.9093539900000001, 3.41225514]] | 2.01 | 4.02 | 5.33 | 0.726727 | false |
mp-223 | GeO2 | 9 | 154 | 128.914141 | Full Formula (Ge3 O6)
Reduced Formula: GeO2
abc : 5.083723 5.083723 5.759784
angles: 90.000000 90.000000 120.000006
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Ge 0.544952 0.544952 0
1 Ge 0 0.455048 0.333333
2 Ge 0.455048 0 ... | 3.25 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 9*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 9, u'space_group': 154, u'material_id': u'mp-223', u'point_gro... | Ge3 O6
1.0
5.083723 0.000000 0.000000
-2.541862 4.402633 0.000000
0.000000 0.000000 5.759784
Ge O
3 6
direct
0.544952 0.544952 0.000000 Ge
0.000000 0.455048 0.333333 Ge
0.455048 0.000000 0.666667 Ge
0.298548 0.397682 0.241687 O
0.602318 0.900865 0.908353 O
0.099135 0.701452 0.575020 O
0.397682 0.298548 0.758313 O
0.701... | [[3.06972303, -8.593000000000001e-05, -9.309e-05], [1.5340000000000002e-05, 3.06960456, 8.2e-06], [8.021000000000002e-05, 0.00010936, 3.17640015]] | [[6.30154989, -0.0012190200000000001, -0.00017135000000000002], [-0.00111775, 6.29950073, -0.00027184], [1.950000000000006e-06, -0.00017068, 6.4900458400000005]] | 1.76 | 3.11 | 6.36 | 0.803457 | false |
mp-28483 | WBr6 | 7 | 148 | 246.519432 | Full Formula (W1 Br6)
Reduced Formula: WBr6
abc : 7.296103 7.296105 7.296104
angles: 55.588888 55.588883 55.588887
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 W 0 0 0
1 Br 0.22225 0.626939 0.918415
2 Br 0.918415 0.22225 ... | 1.07 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 1*5 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 7, u'space_group': 148, u'material_id': u'mp-28483', u'poi... | W1 Br6
1.0
6.001760 -0.021139 4.148681
2.164409 5.597939 4.148681
-0.030953 -0.021138 7.296008
W Br
1 6
direct
0.000000 0.000000 0.000000 W
0.222250 0.626939 0.918415 Br
0.918415 0.222250 0.626939 Br
0.626939 0.918415 0.222250 Br
0.777750 0.373061 0.081585 Br
0.081585 0.777750 0.373061 Br
0.373061 0.081585 0.777750 Br
| [[5.67802129, 0.024153130000000002, 0.06763056], [0.02414674, 5.65888717, 0.04584476], [0.06762789, 0.04585608, 5.77174109]] | [[8.54845105, -0.07651774, -0.21446197], [-0.07652413, 8.6085459, -0.14718291], [-0.21446464, -0.14717159000000002, 8.24811704]] | 2.39 | 5.7 | 8.47 | 0.927883 | false |
mp-27987 | BrF5 | 12 | 36 | 201.898544 | Full Formula (Br2 F10)
Reduced Formula: BrF5
abc : 5.039690 5.039689 7.995674
angles: 90.000000 90.000000 96.177881
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Br 0.826429 0.173571 0.249986
1 Br 0.173571 0.826429 0.749986
2 F 0.082691 0... | 3.44 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 36, u'material_id': u'mp-27987', u'point_... | Br2 F10
1.0
5.039592 0.031413 0.000000
-0.573569 5.006944 0.000000
0.000000 0.000000 7.995674
Br F
2 10
direct
0.826429 0.173571 0.249986 Br
0.173571 0.826429 0.749986 Br
0.082691 0.457250 0.241003 F
0.917309 0.542750 0.741003 F
0.348650 0.651350 0.604437 F
0.651350 0.348650 0.104437 F
0.344064 0.655936 0.909739 F
0.65... | [[2.13935951, 0.06249699, 0.0009492999999999999], [0.06250622, 2.15436358, -0.00028735], [-0.0008466999999999999, 0.00014813, 2.25745531]] | [[3.041063389999999, 0.11134300999999901, -0.00329927], [0.111352239999999, 3.05924471, -0.00922305], [-0.00509527, -0.00878757, 3.36781411]] | 1.48 | 2.18 | 3.16 | 0.499687 | true |
mp-571518 | WCl6 | 7 | 148 | 216.856544 | Full Formula (W1 Cl6)
Reduced Formula: WCl6
abc : 6.987897 6.987897 6.987896
angles: 55.637427 55.637425 55.637418
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 W 0 0 0
1 Cl 0.363056 0.078038 0.785619
2 Cl 0.636944 0.921962 ... | 1.92 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 1*5 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 7, u'space_group': 148, u'material_id': u'mp-571518', u'po... | W1 Cl6
1.0
5.750893 -0.021091 3.969570
2.072213 5.364620 3.969570
-0.030879 -0.021092 6.987796
W Cl
1 6
direct
0.000000 0.000000 0.000000 W
0.363056 0.078038 0.785619 Cl
0.636944 0.921962 0.214381 Cl
0.078038 0.785619 0.363056 Cl
0.785619 0.363056 0.078038 Cl
0.921962 0.214381 0.636944 Cl
0.214381 0.636944 0.921962 Cl
| [[3.5491463100000002, -0.00188641, -0.00539774], [-0.00188451, 3.55075219, -0.00346831], [-0.00538772, -0.00346523, 3.54174626]] | [[4.98873479, -0.0458005, -0.12911823], [-0.045798599999999995, 5.02557894, -0.08764584], [-0.12910821, -0.08764276, 4.80996549]] | 1.88 | 3.55 | 4.94 | 0.693727 | false |
mp-7812 | GeO2 | 12 | 92 | 188.707767 | Full Formula (Ge4 O8)
Reduced Formula: GeO2
abc : 5.087272 5.087272 7.291550
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ge 0.681211 0.681211 0.5
1 Ge 0.818789 0.181211 0.75
2 Ge 0.181211 0.818789 0... | 3.28 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 92, u'material_id': u'mp-7812', u'point_g... | Ge4 O8
1.0
5.087272 0.000000 0.000000
0.000000 5.087272 0.000000
0.000000 0.000000 7.291550
Ge O
4 8
direct
0.681211 0.681211 0.500000 Ge
0.818789 0.181211 0.750000 Ge
0.181211 0.818789 0.250000 Ge
0.318789 0.318789 0.000000 Ge
0.843320 0.772049 0.295871 O
0.156680 0.227951 0.795871 O
0.772049 0.843320 0.704129 O
0.272... | [[2.9118459, -0.00291612, -0.02041424], [0.00185015, 2.9218261400000003, 0.03786146], [0.03214348, 0.00116081, 2.88399664]] | [[6.07277835, -0.030875640000000003, -0.02600456], [-0.02610937, 6.093657589999999, 0.044539709999999004], [0.026553160000000003, 0.00783906, 4.94940509]] | 1.7 | 2.91 | 5.71 | 0.756636 | false |
mp-7955 | Li3Sb | 8 | 194 | 159.010102 | Full Formula (Li6 Sb2)
Reduced Formula: Li3Sb
abc : 4.690029 4.690029 8.347243
angles: 90.000000 90.000000 119.999996
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.333333 0.666667 0.912279
1 Li 0.666667 0.333333 0.412279
2 Li 0 0... | 0.48 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 194, u'material_id': u'mp-7955', u'point_gr... | Li6 Sb2
1.0
4.690029 0.000000 0.000000
-2.345014 4.061684 0.000000
0.000000 0.000000 8.347243
Li Sb
6 2
direct
0.333333 0.666667 0.912279 Li
0.666667 0.333333 0.412279 Li
0.000000 0.000000 0.250000 Li
0.000000 0.000000 0.750000 Li
0.333333 0.666667 0.587721 Li
0.666667 0.333333 0.087721 Li
0.666667 0.333333 0.750000 Sb... | [[8.40640294, -2.2630000000000002e-05, -0.00027929], [-2.2040000000000002e-05, 8.40648833, -0.00037831000000000003], [-0.00025514, -0.00023492, 8.06118419]] | [[12.55003533, 0.00025904, 0.000496479999999], [0.00025962999999900005, 12.55001053, -0.00234246], [0.00052063, -0.00219907, 12.07909703]] | 2.88 | 8.29 | 12.39 | 1.093071 | false |
mp-402 | CdP2 | 12 | 33 | 288.11946 | Full Formula (Cd4 P8)
Reduced Formula: CdP2
abc : 5.247706 5.482379 10.014610
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0.247773 0.398926 0.652038
1 Cd 0.747773 0.601074 0.347962
2 Cd 0.247773 0.... | 1.49 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 33, u'material_id': u'mp-402', u'point_gr... | Cd4 P8
1.0
5.247706 0.000000 0.000000
0.000000 5.482379 0.000000
0.000000 0.000000 10.014610
Cd P
4 8
direct
0.247773 0.398926 0.652038 Cd
0.747773 0.601074 0.347962 Cd
0.247773 0.101074 0.152038 Cd
0.747773 0.898926 0.847962 Cd
0.597976 0.224925 0.493379 P
0.097976 0.775075 0.506621 P
0.597976 0.275075 0.993379 P
0.09... | [[10.05969398, -0.00150135, -0.00052517], [0.00158095, 9.66556709, 0.00112496], [0.0008248600000000001, 0.00074229, 9.25685408]] | [[11.46055636, -0.00192324, -0.00320001], [0.00115906, 12.22572564, 4.739999999999996e-05], [-0.00184998, -0.000335269999999, 11.5581376]] | 3.11 | 9.66 | 11.75 | 1.070038 | false |
mp-19395 | MnO2 | 12 | 87 | 144.237066 | Full Formula (Mn4 O8)
Reduced Formula: MnO2
abc : 2.928869 7.168730 7.168748
angles: 87.608194 78.213426 78.214125
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Mn 0.651222 0.182044 0.515449
1 Mn 0.166713 0.484546 0.18204
2 Mn 0.833288 0.5... | 1.09 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 4*5 8*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 3.9 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\nL... | Mn4 O8
1.0
2.869144 -0.000039 0.588463
1.434472 7.017578 0.294250
0.024513 0.000018 7.168706
Mn O
4 8
direct
0.651222 0.182044 0.515449 Mn
0.166713 0.484546 0.182040 Mn
0.833288 0.515452 0.817960 Mn
0.348778 0.817957 0.484550 Mn
0.834960 0.708052 0.622079 O
0.456989 0.377910 0.708059 O
0.543012 0.622089 0.291942 O
0.16... | [[9.95201138, -0.00048748, 0.40590935], [-0.00033602, 7.97235124, 0.00020052], [0.40570838000000004, 0.00086407, 8.05440517]] | [[16.27761894, -0.00148022, 0.66160251], [-0.00132876, 13.02928009, -0.0011352], [0.6614015400000001, -0.00047165000000000005, 13.162728770000001]] | 2.94 | 8.66 | 14.16 | 1.151063 | false |
mp-757 | Li3As | 8 | 194 | 129.522341 | Full Formula (Li6 As2)
Reduced Formula: Li3As
abc : 4.375131 4.375130 7.813255
angles: 90.000000 90.000000 119.999998
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Li 0 0 0.25
1 Li 0 0 0.75
2 Li 0.333333 0.666667 ... | 0.64 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 194, u'material_id': u'mp-757', u'point_gro... | Li6 As2
1.0
4.375131 0.000000 0.000000
-2.187565 3.788974 0.000000
0.000000 0.000000 7.813255
Li As
6 2
direct
0.000000 0.000000 0.250000 Li
0.000000 0.000000 0.750000 Li
0.333333 0.666667 0.584795 Li
0.666667 0.333333 0.084795 Li
0.666667 0.333333 0.415205 Li
0.333333 0.666667 0.915205 Li
0.333333 0.666667 0.250000 As... | [[7.55682392, -1.1530000000000001e-05, -0.00024755], [-1.2010000000000002e-05, 7.55687144, 0.00014752], [0.00022888000000000002, -0.0001328, 7.55418558]] | [[12.155313979999999, 0.00012807, -0.00191778], [0.00012759000000000002, 12.15673977, 0.00101481], [-0.00144135, 0.0007344900000000001, 11.94995143]] | 2.75 | 7.56 | 12.09 | 1.082426 | false |
mp-554278 | TiO2 | 12 | 12 | 146.706323 | Full Formula (Ti4 O8)
Reduced Formula: TiO2
abc : 3.766937 6.435368 6.616212
angles: 106.182186 90.000000 107.018141
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ti 0.195287 0.390573 0.283762
1 Ti 0.900071 0.800143 0.289602
2 Ti 0.804713 0.... | 2.68 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 12, u'material_id': u'mp-554278', u'point... | Ti4 O8
1.0
3.766937 0.000000 0.000000
-1.883468 5.883774 -1.802142
0.000000 0.009728 6.616205
Ti O
4 8
direct
0.195287 0.390573 0.283762 Ti
0.900071 0.800143 0.289602 Ti
0.804713 0.609427 0.716238 Ti
0.099929 0.199857 0.710398 Ti
0.941648 0.883296 0.630021 O
0.361932 0.723863 0.293397 O
0.867189 0.734378 0.995291 O
0.0... | [[6.28432812, 2.693e-05, 0.00023869], [3.0200000000000002e-05, 6.11878111, 0.14810056], [0.00023434, 0.1480967, 6.21174148]] | [[38.90446308, -0.017950360000000002, -0.01881653], [-0.01794709, 31.30130609, 1.8396499400000002], [-0.01882088, 1.83964608, 36.214869]] | 2.49 | 6.2 | 35.47 | 1.549861 | false |
mp-555763 | ZnS | 6 | 160 | 121.470683 | Full Formula (Zn3 S3)
Reduced Formula: ZnS
abc : 9.708079 9.708079 9.708078
angles: 22.889685 22.889685 22.889685
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0.999989 0.999989 0.999989
1 Zn 0.222228 0.222228 0.222228
2 Zn 0.444445 0.44... | 2.06 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 160, u'material_id': u'mp-555763', u'point_... | Zn3 S3
1.0
3.777825 0.001152 8.942865
1.812345 3.314720 8.942865
0.001942 0.001152 9.708078
Zn S
3 3
direct
0.999989 0.999989 0.999989 Zn
0.222228 0.222228 0.222228 Zn
0.444445 0.444445 0.444445 Zn
0.083333 0.083333 0.083333 S
0.527805 0.527805 0.527805 S
0.305525 0.305525 0.305525 S
| [[5.87713056, 0.00018271, 0.00319643], [0.00014021000000000001, 5.87693557, 0.00078078], [-0.00393008, -0.0016855400000000001, 5.44022659]] | [[9.12095661, 0.00430449, 0.08747857], [0.00426199, 9.11634957, 0.030290400000000002], [0.08035206, 0.02782408, 9.784773829999999]] | 2.39 | 5.73 | 9.34 | 0.970347 | false |
mp-14018 | K3As | 8 | 194 | 309.068736 | Full Formula (K6 As2)
Reduced Formula: K3As
abc : 5.862549 5.862548 10.383685
angles: 90.000000 90.000000 119.999998
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 K 0.333333 0.666667 0.921072
1 K 0.666667 0.333333 0.421072
2 K 0 0 ... | 0.11 | # generated using pymatgen
data_K3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86254884
_cell_length_b 5.86254884
_cell_length_c 10.38368474
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999998
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 194, u'material_id': u'mp-14018', u'point_g... | K6 As2
1.0
5.862549 0.000000 0.000000
-2.931274 5.077116 0.000000
0.000000 0.000000 10.383685
K As
6 2
direct
0.333333 0.666667 0.921072 K
0.666667 0.333333 0.421072 K
0.000000 0.000000 0.250000 K
0.000000 0.000000 0.750000 K
0.333333 0.666667 0.578928 K
0.666667 0.333333 0.078928 K
0.666667 0.333333 0.750000 As
0.3333... | [[10.35810237, 6.1e-07, -0.00024183], [-3.89e-06, 10.35789902, 0.00016148], [0.00021352, -0.00021087, 20.67272161]] | [[16.546489469999997, 9.129999999999999e-06, 0.00069089], [4.63e-06, 16.49175163, -0.00040550000000000004], [0.00114624, -0.0007778500000000001, 27.43788506]] | 3.71 | 13.8 | 20.16 | 1.304491 | false |
mp-23225 | BBr3 | 8 | 176 | 349.831956 | Full Formula (B2 Br6)
Reduced Formula: BBr3
abc : 7.000120 7.000121 8.243618
angles: 90.000000 90.000000 120.000006
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 B 0.333333 0.666667 0.25
1 B 0.666667 0.333333 0.75
2 Br 0.07017 0.384909 0.25
3 ... | 3.83 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 176, u'material_id': u'mp-23225', u'point_g... | B2 Br6
1.0
7.000120 0.000000 0.000000
-3.500061 6.062282 0.000000
0.000000 0.000000 8.243618
B Br
2 6
direct
0.333333 0.666667 0.250000 B
0.666667 0.333333 0.750000 B
0.070170 0.384909 0.250000 Br
0.685261 0.070170 0.750000 Br
0.384909 0.314739 0.750000 Br
0.615091 0.685261 0.250000 Br
0.314739 0.929830 0.250000 Br
0.9... | [[2.40489302, -6.649000000000001e-05, -3.4620000000000004e-05], [4e-06, 2.4048845500000002, 7.17e-06], [1.911e-05, 1.5e-06, 1.85291398]] | [[2.6304426, -3.5550000000000004e-05, -5.706e-05], [3.494e-05, 2.6305048799999993, 1.4390000000000001e-05], [-3.329999999999997e-06, 8.72e-06, 1.85309141]] | 1.49 | 2.22 | 2.37 | 0.374748 | true |
mp-2008 | FeAs2 | 6 | 58 | 92.01162 | Full Formula (Fe2 As4)
Reduced Formula: FeAs2
abc : 2.888935 5.313721 5.993854
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- -------- -------
0 Fe 0 0 0
1 Fe 0.5 0.5 0.5
2 As 0 0.179157 0.36074
3 As 0 0.8208... | 0.28 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 2*5 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 58, u'material_id': u'mp-2008', u'point... | Fe2 As4
1.0
2.888935 0.000000 0.000000
0.000000 5.313721 0.000000
0.000000 0.000000 5.993854
Fe As
2 4
direct
0.000000 0.000000 0.000000 Fe
0.500000 0.500000 0.500000 Fe
0.000000 0.179157 0.360740 As
0.000000 0.820843 0.639260 As
0.500000 0.679157 0.139260 As
0.500000 0.320843 0.860740 As
| [[25.11075431, 2.6730000000000003e-05, -0.00025384], [2.728e-05, 27.37152155, 0.00028179999999999997], [-0.00032375, 0.00040571, 39.36710559]] | [[51.73325418, -3.062999999999999e-05, 0.00039761], [-3.0080000000000003e-05, 41.60308262, -0.003986979999999], [0.00032770000000000005, -0.0038630699999990005, 53.46840164]] | 5.53 | 30.62 | 48.93 | 1.689575 | false |
mp-2150 | BaTe2 | 6 | 140 | 239.531538 | Full Formula (Ba2 Te4)
Reduced Formula: BaTe2
abc : 6.863238 6.863238 6.863237
angles: 96.422480 116.363894 116.363891
Sites (6)
# SP a b c
--- ---- ------- ------- -------
0 Ba 0 0.75 0.75
1 Ba 0 0.25 0.25
2 Te 0.22386 0.36193 0.86193
3... | 0.34 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 140, u'material_id': u'mp-2150', u'point_gr... | Ba2 Te4
1.0
6.165759 -0.056473 -3.014010
-3.748547 5.688180 -0.834885
-0.037216 0.056473 6.862904
Ba Te
2 4
direct
0.000000 0.750000 0.750000 Ba
0.000000 0.250000 0.250000 Ba
0.223860 0.361930 0.861930 Te
0.500000 0.861930 0.638070 Te
0.776140 0.638070 0.138070 Te
0.500000 0.138070 0.361930 Te
| [[9.48430529, 1.04340367, 1.09499331], [1.04340034, 8.58860931, -1.66138], [1.09473203, -1.66133471, 8.42849154]] | [[13.7920505, 0.7394301400000001, 0.7724160999999999], [0.7394268100000001, 13.15296095, -1.17666399], [0.77215482, -1.1766187000000001, 13.04575741]] | 2.97 | 8.83 | 13.33 | 1.12483 | true |
mp-2074 | Li3Sb | 4 | 225 | 70.631705 | Full Formula (Li3 Sb1)
Reduced Formula: Li3Sb
abc : 4.639860 4.639860 4.639860
angles: 60.000001 60.000002 60.000004
Sites (4)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.5 0.5 0.5
1 Li 0.25 0.25 0.25
2 Li 0.75 0.75 0.75
3 Sb 0 0 0 | 0.7 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 225, u'material_id': u'mp-2074', u'point_gr... | Li3 Sb1
1.0
4.018237 0.000000 2.319930
1.339412 3.788430 2.319930
0.000000 0.000000 4.639860
Li Sb
3 1
direct
0.500000 0.500000 0.500000 Li
0.250000 0.250000 0.250000 Li
0.750000 0.750000 0.750000 Li
0.000000 0.000000 0.000000 Sb
| [[10.18668693, 4.775000000000001e-05, -3.5440000000000006e-05], [4.8650000000000003e-05, 10.18658839, -5.6199999999999996e-06], [-3.2050000000000007e-05, -6.22e-06, 10.18663963]] | [[22.31414263, -0.00023993000000000002, -0.0007890600000000001], [-0.00023903000000000002, 22.31304618, -0.00059386], [-0.00078567, -0.00059446, 22.31056825]] | 3.19 | 10.19 | 22.31 | 1.3485 | false |
mp-22691 | InSe | 4 | 160 | 130.162371 | Full Formula (In2 Se2)
Reduced Formula: InSe
abc : 9.269799 9.269799 9.269798
angles: 25.520740 25.520743 25.520741
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 In 0.108722 0.108722 0.108722
1 In 0.003436 0.003436 0.003436
2 Se 0.622974 0.... | 0.54 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 160, u'material_id': u'mp-22691', u'point_g... | In2 Se2
1.0
4.086572 0.061780 8.320173
1.981832 3.574385 8.320173
0.103104 0.061780 9.269019
In Se
2 2
direct
0.108722 0.108722 0.108722 In
0.003436 0.003436 0.003436 In
0.622974 0.622974 0.622974 Se
0.822568 0.822568 0.822568 Se
| [[7.54494514, -0.04071039, -0.28557855], [-0.04074304, 7.58829966, -0.17117414], [-0.28550957, -0.17112106, 6.41360253]] | [[10.93052907, -0.14065116, -0.98851628], [-0.14068381, 11.08160944, -0.59092959], [-0.9884472999999999, -0.59087651, 7.02273527]] | 2.68 | 7.18 | 9.68 | 0.985875 | false |
mp-31040 | NbCl4 | 10 | 12 | 301.517513 | Full Formula (Nb2 Cl8)
Reduced Formula: NbCl4
abc : 6.896999 7.409526 7.559954
angles: 71.424705 62.860825 62.262961
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Nb 0.220004 0 0
1 Nb 0.779996 0 0
2 Cl 0.6668 0.810802 0.85... | 1.08 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 12, u'material_id': u'mp-31040', u'point_... | Nb2 Cl8
1.0
6.022474 0.000000 3.361309
2.663185 6.519118 2.304261
-0.266395 0.176210 7.553204
Nb Cl
2 8
direct
0.220004 0.000000 0.000000 Nb
0.779996 0.000000 0.000000 Nb
0.666800 0.810802 0.855599 Cl
0.333200 0.189198 0.144401 Cl
0.808230 0.217533 0.166007 Cl
0.191770 0.782467 0.833993 Cl
0.734403 0.757688 0.284648 Cl... | [[4.43978229, 0.13408222, 0.84437061], [0.13550937, 2.87742969, -0.24177367], [0.8448241999999999, -0.24165448, 3.39626662]] | [[10.05034269, 0.21711086000000002, 3.68191567], [0.21853801, 3.35186913, -0.38753102], [3.6823692599999998, -0.38741183, 5.50920625]] | 1.89 | 3.57 | 6.3 | 0.799341 | false |
mp-2079 | Rb2P3 | 10 | 69 | 331.427651 | Full Formula (Rb4 P6)
Reduced Formula: Rb2P3
abc : 6.682558 6.682558 8.721243
angles: 110.777938 110.777935 94.247028
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.25 0.75 0.5
1 Rb 0.75 0.25 0.5
2 Rb 0.276868 0.723132 0... | 0.76 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 69, u'material_id': u'mp-2079', u'point_g... | Rb4 P6
1.0
6.242702 -0.019427 -2.384298
-1.421485 6.078740 -2.384298
0.019167 0.024089 8.721189
Rb P
4 6
direct
0.250000 0.750000 0.500000 Rb
0.750000 0.250000 0.500000 Rb
0.276868 0.723132 0.000000 Rb
0.723132 0.276868 0.000000 Rb
0.853421 0.853421 0.706842 P
0.146579 0.146579 0.293158 P
0.133394 0.133394 0.854213 P
0... | [[4.26484798, 0.5292352, -0.03162242], [0.52917623, 4.50880417, -0.03981671], [-0.0316295, -0.03982051, 4.87868076]] | [[7.49584414, 1.116586069999999, 0.02727051], [1.116527099999999, 8.01004726, 0.03361572], [0.02726343, 0.03361192, 8.94069023]] | 2.13 | 4.55 | 8.15 | 0.911158 | false |
mp-7956 | Na3Sb | 8 | 194 | 239.286247 | Full Formula (Na6 Sb2)
Reduced Formula: Na3Sb
abc : 5.375917 5.375917 9.560530
angles: 90.000000 90.000000 119.999994
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Na 0.333333 0.666667 0.917402
1 Na 0.666667 0.333333 0.417402
2 Na 0 0... | 0.4 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 194, u'material_id': u'mp-7956', u'point_gr... | Na6 Sb2
1.0
5.375917 0.000000 0.000000
-2.687958 4.655681 0.000000
0.000000 0.000000 9.560530
Na Sb
6 2
direct
0.333333 0.666667 0.917402 Na
0.666667 0.333333 0.417402 Na
0.000000 0.000000 0.250000 Na
0.000000 0.000000 0.750000 Na
0.333333 0.666667 0.582598 Na
0.666667 0.333333 0.082598 Na
0.666667 0.333333 0.750000 Sb... | [[11.83452609, -0.00024395, 0.00015157000000000001], [-0.00012087, 11.8353824, -0.00021033], [-0.00042299, 0.00048046, 9.25793049]] | [[19.01534251, 0.00025461, 0.00045146], [0.000377689999999, 19.01901153, -0.00045306000000000003], [-0.00012309999999999998, 0.00023773000000000002, 14.581022659999999]] | 3.31 | 10.98 | 17.54 | 1.24403 | false |
mp-570219 | InBr3 | 8 | 12 | 281.943152 | Full Formula (In2 Br6)
Reduced Formula: InBr3
abc : 7.143933 6.919456 6.934291
angles: 60.070744 80.958168 71.640079
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 In 1 0.834031 0.331938
1 In 0 0.165969 0.668062
2 Br 0.233956 0... | 2.49 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 12, u'material_id': u'mp-570219', u'point_g... | In2 Br6
1.0
7.056011 -0.070088 1.115156
1.721675 5.757183 3.430677
0.007666 0.023810 6.934246
In Br
2 6
direct
1.000000 0.834031 0.331938 In
0.000000 0.165969 0.668062 In
0.233956 0.782187 1.000000 Br
0.768811 0.931679 0.642945 Br
0.766044 0.217813 0.000000 Br
0.231189 0.068321 0.357055 Br
0.768811 0.574624 0.357055 Br... | [[3.19572737, 0.23359139, 0.00658275], [0.23346031, 3.8618172299999998, -0.0023366], [0.00655454, -0.00232782, 3.93432456]] | [[4.09195162, 1.456677969999999, 0.00986035], [1.456546889999999, 8.48525909, 0.00798598], [0.00983214, 0.00799476, 8.94723962]] | 1.91 | 3.66 | 7.17 | 0.855519 | false |
mp-557539 | MoF3 | 8 | 167 | 125.708689 | Full Formula (Mo2 F6)
Reduced Formula: MoF3
abc : 5.819932 5.819932 5.819932
angles: 55.767089 55.767088 55.767095
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Mo 0.5 0.5 0.5
1 Mo 0 0 0
2 F 0.374912 0.75 0.125... | 3.57 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 2*5 6*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 4.38 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\n... | Mo2 F6
1.0
4.782415 -0.035177 3.316456
1.717310 4.463583 3.316456
-0.051630 -0.035177 5.819597
Mo F
2 6
direct
0.500000 0.500000 0.500000 Mo
0.000000 0.000000 0.000000 Mo
0.374912 0.750000 0.125088 F
0.750000 0.125088 0.374912 F
0.874911 0.625089 0.250000 F
0.250000 0.874911 0.625089 F
0.625089 0.250000 0.874911 F
0.12... | [[2.5055019, 0.01052985, 0.02935669], [0.01029777, 2.49730174, 0.02034445], [0.02981675, 0.01992474, 2.54725246]] | [[4.46037494, 0.07172969, 0.20292896], [0.07149761, 4.40385972, 0.13814403], [0.20338902, 0.13772432, 4.74903065]] | 1.59 | 2.52 | 4.54 | 0.657056 | false |
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