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-3277 | BAsO4 | 6 | 82 | 72.323016 | Full Formula (B1 As1 O4)
Reduced Formula: BAsO4
abc : 4.585709 4.585709 4.726816
angles: 119.017309 119.017308 89.999997
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 B 0.25 0.75 0.5
1 As 0 0 0
2 O 0.143803 0.71162 0... | 4.26 | #\#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 = 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': 82, u'material_id': u'mp-3277', u'point_gro... | B1 As1 O4
1.0
4.021197 -0.000000 -2.204247
-1.208273 3.835375 -2.204247
-0.023792 -0.032440 4.726645
B As O
1 1 4
direct
0.250000 0.750000 0.500000 B
0.000000 0.000000 0.000000 As
0.143803 0.711620 0.733342 O
0.288380 0.410460 0.266658 O
0.589540 0.021722 0.733342 O
0.978278 0.856197 0.266658 O
| [[3.04522412, 0.02068721, 0.027655930000000002], [0.0206655, 3.05825156, 0.0377254], [0.02767215, 0.0377135, 3.08052736]] | [[5.6304406700000005, 0.21702978, 0.29038191], [0.21700807, 5.76703758, 0.39585387], [0.29039813000000003, 0.39584197, 6.00068705]] | 1.75 | 3.06 | 5.8 | 0.763428 | true |
mp-30055 | Rb3BrO | 5 | 221 | 173.602436 | Full Formula (Rb3 Br1 O1)
Reduced Formula: Rb3BrO
abc : 5.578515 5.578515 5.578515
angles: 90.000000 90.000000 90.000000
Sites (5)
# SP a b c
--- ---- --- --- ---
0 Rb 0.5 0 0.5
1 Rb 0.5 0.5 0
2 Rb 0 0.5 0.5
3 Br 0 0 0
4 O 0.5 0.5 0.5 | 0.41 | #\#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 = 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': 221, u'material_id': u'mp-30055', u'point_g... | Rb3 Br1 O1
1.0
5.578515 0.000000 0.000000
0.000000 5.578515 0.000000
0.000000 0.000000 5.578515
Rb Br O
3 1 1
direct
0.500000 0.000000 0.500000 Rb
0.500000 0.500000 0.000000 Rb
0.000000 0.500000 0.500000 Rb
0.000000 0.000000 0.000000 Br
0.500000 0.500000 0.500000 O
| [[3.45995091, 0.0, 0.0], [0.0, 3.45995091, 0.0], [0.0, 0.0, 3.45995091]] | [[23.09307721, 0.0, 0.0], [0.0, 23.09328683, 0.0], [0.0, 0.0, 23.09303793]] | 1.86 | 3.46 | 23.09 | 1.363424 | true |
mp-4809 | Ga2HgS4 | 7 | 82 | 165.964355 | Full Formula (Ga2 Hg1 S4)
Reduced Formula: Ga2HgS4
abc : 5.648162 5.648163 6.558615
angles: 115.505079 115.505083 90.000003
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.25 0.75 0.5
1 Ga 0.5 0.5 0
2 Hg 0 0 ... | 1.57 | #\#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 = 7*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': 82, u'material_id': u'mp-4809', u'point_gro... | Ga2 Hg1 S4
1.0
5.104008 0.000000 -2.418851
-1.146323 4.973615 -2.418851
-0.016986 -0.021346 6.558558
Ga Hg S
2 1 4
direct
0.250000 0.750000 0.500000 Ga
0.500000 0.500000 0.000000 Ga
0.000000 0.000000 0.000000 Hg
0.867251 0.863073 0.273092 S
0.589981 0.132749 0.726908 S
0.136927 0.594159 0.726908 S
0.405841 0.410019 0.2... | [[6.72289286, -0.06418663, -0.10780182], [-0.06421152000000001, 6.69330113, -0.13545886000000001], [-0.107787, -0.13547065, 6.54652251]] | [[12.41293053, -0.15910383, -0.2671281], [-0.15912872, 12.3395332, -0.33584052000000003], [-0.26711328, -0.33585231, 11.975811969999999]] | 2.58 | 6.65 | 12.24 | 1.087781 | true |
mp-14206 | K3Ag3As2 | 8 | 166 | 231.250527 | Full Formula (K3 Ag3 As2)
Reduced Formula: K3Ag3As2
abc : 7.992341 7.992341 7.992340
angles: 44.873608 44.873611 44.873610
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 K 0.0912 0.0912 0.0912
1 K 0.9088 0.9088 0.9088
2 K 0.5 ... | 1.25 | #\#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 = 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': 166, u'material_id': u'mp-14206', u'point_g... | K3 Ag3 As2
1.0
5.619646 -0.017461 5.683026
2.324044 5.116595 5.683026
-0.027202 -0.017461 7.992275
K Ag As
3 3 2
direct
0.091200 0.091200 0.091200 K
0.908800 0.908800 0.908800 K
0.500000 0.500000 0.500000 K
0.500000 0.000000 0.500000 Ag
0.500000 0.500000 0.000000 Ag
0.000000 0.500000 0.500000 Ag
0.754348 0.754348 0.754... | [[8.30630788, -0.17838869999999998, -0.67955981], [-0.17838869999999998, 8.46970041, -0.436216], [-0.67955981, -0.436216, 6.9224692]] | [[14.696287170000002, -0.04411827, -0.166764609999999], [-0.04411827, 14.73786389, -0.10710944], [-0.166764609999999, -0.10710944, 14.34923465]] | 2.81 | 7.9 | 14.59 | 1.164055 | true |
mp-9845 | RbCaAs | 6 | 129 | 214.776125 | Full Formula (Rb2 Ca2 As2)
Reduced Formula: RbCaAs
abc : 5.176410 5.176410 8.015464
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- ---- ---- --------
0 Rb 0.75 0.75 0.372972
1 Rb 0.25 0.25 0.627028
2 Ca 0.25 0.75 0
3 Ca 0.75 0.25 0... | 1.3 | #\#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': 129, u'material_id': u'mp-9845', u'point_gr... | Rb2 Ca2 As2
1.0
5.176410 0.000000 0.000000
0.000000 5.176410 0.000000
0.000000 0.000000 8.015464
Rb Ca As
2 2 2
direct
0.750000 0.750000 0.372972 Rb
0.250000 0.250000 0.627028 Rb
0.250000 0.750000 0.000000 Ca
0.750000 0.250000 0.000000 Ca
0.250000 0.250000 0.185108 As
0.750000 0.750000 0.814892 As
| [[6.18400101, 0.0, 0.0], [0.0, 6.18400101, 0.0], [0.0, 0.0, 5.46677763]] | [[15.403832659999999, 8e-08, -1.3e-07], [8e-08, 15.403785939999999, -1.3e-07], [-1.3e-07, -1.3e-07, 9.54104686]] | 2.44 | 5.94 | 13.45 | 1.128722 | true |
mp-14791 | Ge2Te5As2 | 9 | 164 | 254.777593 | Full Formula (Ge2 Te5 As2)
Reduced Formula: Ge2Te5As2
abc : 4.164265 4.164265 16.965002
angles: 90.000000 90.000000 119.999996
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Ge 0.333333 0.666667 0.10541
1 Ge 0.666667 0.333333 0.89459
2 Te 0.666... | 0.41 | #\#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 = 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': 164, u'material_id': u'mp-14791', u'point_g... | Ge2 Te5 As2
1.0
4.164265 0.000000 0.000000
-2.082132 3.606359 0.000000
0.000000 0.000000 16.965002
Ge Te As
2 5 2
direct
0.333333 0.666667 0.105410 Ge
0.666667 0.333333 0.894590 Ge
0.666667 0.333333 0.208294 Te
0.333333 0.666667 0.408853 Te
0.666667 0.333333 0.591147 Te
0.000000 0.000000 0.000000 Te
0.333333 0.666667 0... | [[74.30066061, 1.0300000000000001e-05, 0.0], [1.0300000000000001e-05, 74.30064916, 0.0], [0.0, 0.0, 45.26273123]] | [[76.21977303999999, -1.7210000000000003e-05, 3.1e-07], [-1.7210000000000003e-05, 76.21947197, 0.00040659], [3.1e-07, 0.00040659, 86.65502122000001]] | 8.04 | 64.62 | 79.7 | 1.901458 | true |
mp-9437 | NbFeSb | 3 | 216 | 53.167102 | Full Formula (Nb1 Fe1 Sb1)
Reduced Formula: NbFeSb
abc : 4.220715 4.220715 4.220715
angles: 59.999991 59.999991 59.999998
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Nb 0 0 0
1 Fe 0.25 0.25 0.25
2 Sb 0.5 0.5 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 = 1*0.6 1*5 1*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': 216, u'material_id': u'mp-9437', ... | Nb1 Fe1 Sb1
1.0
3.655246 0.000000 2.110358
1.218415 3.446199 2.110358
0.000000 0.000000 4.220715
Nb Fe Sb
1 1 1
direct
0.000000 0.000000 0.000000 Nb
0.250000 0.250000 0.250000 Fe
0.500000 0.500000 0.500000 Sb
| [[24.82214436, -2.4e-06, 3.3999999999999996e-06], [-2.4e-06, 24.82214467, 2.4e-06], [3.3999999999999996e-06, 2.4e-06, 24.82214995]] | [[45.22916606, -0.01168667, 0.00788691], [-0.01168667, 45.23858194, 0.00558027], [0.00788691, 0.00558027, 45.22906064]] | 4.98 | 24.82 | 45.23 | 1.655427 | true |
mp-24517 | Rb2CaH4 | 7 | 139 | 151.131521 | Full Formula (Rb2 Ca1 H4)
Reduced Formula: Rb2CaH4
abc : 4.513117 4.513117 8.077128
angles: 106.222992 106.222991 89.999996
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.648016 0.648016 0.296031
1 Rb 0.351984 0.351984 0.703969
2 Ca 0 ... | 3.3 | #\#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 = 7*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': 139, u'material_id': u'mp-24517', u'point_g... | Rb2 Ca1 H4
1.0
4.334311 0.000000 -1.257765
-0.364988 4.318916 -1.257765
-0.005766 -0.006274 8.077124
Rb Ca H
2 1 4
direct
0.648016 0.648016 0.296031 Rb
0.351984 0.351984 0.703969 Rb
0.000000 0.000000 0.000000 Ca
0.500000 0.000000 0.000000 H
0.000000 0.500000 0.000000 H
0.844531 0.844531 0.689062 H
0.155469 0.155469 0.3... | [[2.96661015, -0.00286722, -0.00908112], [-0.00286722, 2.96612547, -0.009880990000000001], [-0.00908112, -0.009880990000000001, 2.93795246]] | [[11.11482036, -0.29652029, -0.9386434800000001], [-0.29652029, 11.064298619999999, -1.02130836], [-0.9386434800000001, -1.02130836, 8.14452951]] | 1.72 | 2.96 | 10.11 | 1.004751 | true |
mp-540570 | MgVO3 | 10 | 63 | 145.355086 | Full Formula (Mg2 V2 O6)
Reduced Formula: MgVO3
abc : 5.330619 5.302561 5.792088
angles: 90.000000 117.397685 90.000000
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0.575383 0.010469 0.150766
1 Mg 0.424617 0.510469 0.849234
2 V 0.929795... | 2.69 | #\#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\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 2*0.6 2*5 6*0.6\nLDAUL = 0 2 0\nLDAUJ = 0 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 0 3.25 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\... | Mg2 V2 O6
1.0
4.735733 0.000000 -2.447106
0.000000 5.302561 0.000000
-0.007160 0.000000 5.792084
Mg V O
2 2 6
direct
0.575383 0.010469 0.150766 Mg
0.424617 0.510469 0.849234 Mg
0.929795 0.012656 0.859589 V
0.070205 0.512656 0.140411 V
0.239893 0.261419 0.001806 O
0.760107 0.761419 0.998194 O
0.761913 0.261419 0.001806 ... | [[3.04099292, 0.0, 0.14512273], [0.0, 3.64271335, 0.0], [0.14512273, 0.0, 3.24685155]] | [[6.11641301, -0.00010188000000000001, -0.45304703], [-0.00010188000000000001, 7.87404747, -4.148e-05], [-0.45304703, -4.148e-05, 5.478051300000001]] | 1.82 | 3.31 | 6.49 | 0.812245 | true |
mp-19156 | BaMnO3 | 10 | 194 | 144.85175 | Full Formula (Ba2 Mn2 O6)
Reduced Formula: BaMnO3
abc : 5.792426 5.792426 4.985080
angles: 90.000000 90.000000 120.000000
Sites (10)
# SP a b c
--- ---- -------- -------- ----
0 Ba 0.666667 0.333333 0.25
1 Ba 0.333333 0.666667 0.75
2 Mn 0 0 0.... | 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\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 2*0.6 2*5 6*0.6\nLDAUL = 0 2 0\nLDAUJ = 0 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 0 3.9 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\n... | Ba2 Mn2 O6
1.0
5.792426 0.000000 0.000000
-2.896213 5.016388 0.000000
0.000000 0.000000 4.985080
Ba Mn O
2 2 6
direct
0.666667 0.333333 0.250000 Ba
0.333333 0.666667 0.750000 Ba
0.000000 0.000000 0.500000 Mn
0.000000 0.000000 0.000000 Mn
0.851760 0.703520 0.750000 O
0.148240 0.851760 0.250000 O
0.703520 0.851760 0.2500... | [[4.28412708, 0.0, 0.0], [0.0, 4.28412697, 0.0], [0.0, 0.0, 6.88068527]] | [[14.685863050000002, -4.5e-07, 0.0], [-4.5e-07, 14.68558075, 0.0], [0.0, 0.0, 17.17179555]] | 2.27 | 5.15 | 15.51 | 1.190612 | true |
mp-8547 | PdPtF6 | 8 | 148 | 112.357788 | Full Formula (Pd1 Pt1 F6)
Reduced Formula: PdPtF6
abc : 5.673413 5.673413 5.673413
angles: 54.430954 54.430949 54.430949
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Pd 0 0 0
1 Pt 0.5 0.5 0.5
2 F 0.109613 0.419289 ... | 0.77 | #\#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': 148, u'material_id': u'mp-8547', u'point_gr... | Pd1 Pt1 F6
1.0
4.590234 -0.028437 3.334150
1.683551 4.270447 3.334150
-0.042057 -0.028437 5.673186
Pd Pt F
1 1 6
direct
0.000000 0.000000 0.000000 Pd
0.500000 0.500000 0.500000 Pt
0.109613 0.419289 0.731995 F
0.419289 0.731995 0.109613 F
0.268005 0.890387 0.580711 F
0.580711 0.268005 0.890387 F
0.890387 0.580711 0.2680... | [[6.20925971, 0.10811128, 0.31665192000000003], [0.10810992, 6.12246864, 0.21410395000000002], [0.31665238, 0.21410327, 6.67647663]] | [[7.96065102, 0.18281449, 0.53540522], [0.18281313, 7.81388037, 0.36200882], [0.53540568, 0.36200814000000003, 8.75066894]] | 2.52 | 6.34 | 8.18 | 0.912753 | true |
mp-4226 | LiCrS2 | 4 | 164 | 63.729946 | Full Formula (Li1 Cr1 S2)
Reduced Formula: LiCrS2
abc : 3.508177 3.508176 5.979295
angles: 90.000000 90.000000 119.999996
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Li 0 0 0.5
1 Cr 0 0 0
2 S 0.666667 0.333333 ... | 0.65 | #\#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*0.6 1*5 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': 4, u'space_group': 164, u'material_id': u'mp-4226', ... | Li1 Cr1 S2
1.0
3.508177 0.000000 0.000000
-1.754088 3.038170 0.000000
0.000000 0.000000 5.979295
Li Cr S
1 1 2
direct
0.000000 0.000000 0.500000 Li
0.000000 0.000000 0.000000 Cr
0.666667 0.333333 0.778377 S
0.333333 0.666667 0.221623 S
| [[11.57976975, 1.91e-06, 0.0], [1.91e-06, 11.57976668, 0.0], [0.0, 0.0, 7.55584988]] | [[18.44310352, 3.7e-06, -1e-08], [3.7e-06, 18.44347835, -2.2570000000000002e-05], [-1e-08, -2.2570000000000002e-05, 15.91880187]] | 3.2 | 10.24 | 17.6 | 1.245513 | true |
mp-14116 | CuRhO2 | 4 | 166 | 48.704829 | Full Formula (Cu1 Rh1 O2)
Reduced Formula: CuRhO2
abc : 5.999814 5.999815 5.999814
angles: 30.295032 30.295023 30.295032
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Cu 0 0 0
1 Rh 0.5 0.5 0.5
2 O 0.892507 0.892507 ... | 0.96 | #\#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-14116', u'point_g... | Cu1 Rh1 O2
1.0
3.001585 -0.017504 5.194993
1.379472 2.665873 5.194993
-0.028955 -0.017504 5.999719
Cu Rh O
1 1 2
direct
0.000000 0.000000 0.000000 Cu
0.500000 0.500000 0.500000 Rh
0.892507 0.892507 0.892507 O
0.107493 0.107493 0.107493 O
| [[12.54741909, -0.05633178, -0.35093173], [-0.05633178, 12.60656289, -0.21214098], [-0.35093173, -0.21214098, 11.31902362]] | [[14.49269704, -0.11290585, -0.70318254], [-0.11290585, 14.61125728, -0.42508112000000003], [-0.70318254, -0.42508112000000003, 12.03136834]] | 3.49 | 12.16 | 13.71 | 1.137037 | true |
mp-23859 | CaHCl | 6 | 129 | 102.078234 | Full Formula (Ca2 H2 Cl2)
Reduced Formula: CaHCl
abc : 3.836734 3.836734 6.934414
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- ---- ---- --------
0 Ca 0.75 0.75 0.809099
1 Ca 0.25 0.25 0.190901
2 H 0.25 0.75 0
3 H 0.75 0.25 0
... | 3.84 | #\#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': 129, u'material_id': u'mp-23859', u'point_g... | Ca2 H2 Cl2
1.0
3.836734 0.000000 0.000000
0.000000 3.836734 0.000000
0.000000 0.000000 6.934414
Ca H Cl
2 2 2
direct
0.750000 0.750000 0.809099 Ca
0.250000 0.250000 0.190901 Ca
0.250000 0.750000 0.000000 H
0.750000 0.250000 0.000000 H
0.250000 0.250000 0.653503 Cl
0.750000 0.750000 0.346497 Cl
| [[3.7784557100000002, 0.0, 0.0], [0.0, 3.7784557100000002, 0.0], [0.0, 0.0, 3.74180027]] | [[10.30748848, 1e-08, 0.0], [1e-08, 10.30737981, 0.0], [0.0, 0.0, 12.235713570000001]] | 1.94 | 3.77 | 10.95 | 1.039414 | true |
mp-10161 | KZnSb | 3 | 187 | 98.439571 | Full Formula (K1 Zn1 Sb1)
Reduced Formula: KZnSb
abc : 4.568677 4.568678 5.445755
angles: 90.000000 90.000000 120.000001
Sites (3)
# SP a b c
--- ---- -------- -------- ---
0 K 0 0 0
1 Zn 0.333333 0.666667 0.5
2 Sb 0.666667 0.333333 0.5 | 0.35 | #\#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 = 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': 187, u'material_id': u'mp-10161', u'point_g... | K1 Zn1 Sb1
1.0
4.568677 0.000000 0.000000
-2.284339 3.956591 0.000000
0.000000 0.000000 5.445755
K Zn Sb
1 1 1
direct
0.000000 0.000000 0.000000 K
0.333333 0.666667 0.500000 Zn
0.666667 0.333333 0.500000 Sb
| [[33.92619607, -4.29e-06, 0.0], [-4.29e-06, 33.92620733, 0.0], [0.0, 0.0, 4.52183149]] | [[39.72029409, 0.002702549999999, 0.0], [0.002702549999999, 39.71966378, 0.0], [0.0, 0.0, 7.5540915900000005]] | 4.91 | 24.12 | 29 | 1.462398 | true |
mp-5342 | GaAgS2 | 8 | 122 | 177.685383 | Full Formula (Ga2 Ag2 S4)
Reduced Formula: GaAgS2
abc : 5.786672 5.786673 6.700737
angles: 115.581449 115.581455 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Ga 0.5 0.5 0
1 Ga 0.75 0.25 0.5
2 Ag 0.25 0.75 0.5
3... | 0.96 | #\#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': 122, u'material_id': u'mp-5342', u'point_gr... | Ga2 Ag2 S4
1.0
5.231135 0.000000 -2.474026
-1.170072 5.098599 -2.474026
-0.031632 -0.039713 6.700545
Ga Ag S
2 2 4
direct
0.500000 0.500000 0.000000 Ga
0.750000 0.250000 0.500000 Ga
0.250000 0.750000 0.500000 Ag
0.000000 0.000000 0.000000 Ag
0.837512 0.875000 0.250000 S
0.625000 0.162488 0.750000 S
0.412488 0.375000 0.... | [[7.23048174, -0.025981030000000002, -0.04375538], [-0.025981030000000002, 7.21855941, -0.054933670000000004], [-0.04375538, -0.054933670000000004, 7.15866071]] | [[10.4581289, 0.03360663, 0.056545949999999005], [0.03360663, 10.473536450000001, 0.07097795000000001], [0.056545949999999005, 0.07097795000000001, 10.55109642]] | 2.68 | 7.2 | 10.49 | 1.020775 | true |
mp-9775 | NaSrAs | 9 | 189 | 248.961681 | Full Formula (Na3 Sr3 As3)
Reduced Formula: NaSrAs
abc : 7.891996 7.891996 4.615600
angles: 90.000000 90.000000 120.000000
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Na 0.241791 0 0
1 Na 0.758209 0.758209 0
2 Na 0 0.241791 0
3 Sr ... | 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 = 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': 189, u'material_id': u'mp-9775', u'point_gr... | Na3 Sr3 As3
1.0
7.891996 0.000000 0.000000
-3.945998 6.834669 0.000000
0.000000 0.000000 4.615600
Na Sr As
3 3 3
direct
0.241791 0.000000 0.000000 Na
0.758209 0.758209 0.000000 Na
0.000000 0.241791 0.000000 Na
0.000000 0.585480 0.500000 Sr
0.585480 0.000000 0.500000 Sr
0.414520 0.414520 0.500000 Sr
0.666667 0.333333 0.... | [[8.90966385, 0.0, 0.0], [0.0, 8.90966379, 0.0], [0.0, 0.0, 9.25235822]] | [[18.74466227, 0.00067887, 0.0], [0.00067887, 18.74590235, 0.0], [0.0, 0.0, 20.27167384]] | 3 | 9.02 | 19.25 | 1.284431 | true |
mp-19833 | InAgS2 | 8 | 122 | 202.532793 | Full Formula (In2 Ag2 S4)
Reduced Formula: InAgS2
abc : 5.929412 5.929412 7.124897
angles: 114.588930 114.588938 90.000001
Sites (8)
# SP a b c
--- ---- ------- ------- ----
0 In 0.5 0.5 0
1 In 0.75 0.25 0.5
2 Ag 0.25 0.75 0.5
3 Ag 0 ... | 0.38 | #\#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': 122, u'material_id': u'mp-19833', u'point_g... | In2 Ag2 S4
1.0
5.395071 0.000000 -2.459905
-1.121604 5.277196 -2.459905
-0.009720 -0.012002 7.124880
In Ag S
2 2 4
direct
0.500000 0.500000 0.000000 In
0.750000 0.250000 0.500000 In
0.250000 0.750000 0.500000 Ag
0.000000 0.000000 0.000000 Ag
0.864430 0.875000 0.250000 S
0.625000 0.135570 0.750000 S
0.385570 0.375000 0.... | [[8.95982327, 0.31625092, 0.5616793], [0.31625092, 9.09425589, 0.69360498], [0.5616793, 0.69360498, 9.93560454]] | [[12.59136968, 0.420401319999999, 0.7459507400000001], [0.420401319999999, 12.770182160000001, 0.9211427999999999], [0.7459507400000001, 0.9211427999999999, 13.88799334]] | 3.05 | 9.33 | 13.08 | 1.116608 | true |
mp-31235 | BaNaBi | 9 | 189 | 341.996623 | Full Formula (Ba3 Na3 Bi3)
Reduced Formula: BaNaBi
abc : 8.741552 8.741552 5.167900
angles: 90.000000 90.000000 120.000000
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Ba 0.417587 0 0
1 Ba 0.582413 0.582413 0
2 Ba 0 0.417587 0
3 Na ... | 0.24 | #\#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 = 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': 189, u'material_id': u'mp-31235', u'point_g... | Ba3 Na3 Bi3
1.0
8.741552 0.000000 0.000000
-4.370776 7.570406 0.000000
0.000000 0.000000 5.167900
Ba Na Bi
3 3 3
direct
0.417587 0.000000 0.000000 Ba
0.582413 0.582413 0.000000 Ba
0.000000 0.417587 0.000000 Ba
0.760007 0.000000 0.500000 Na
0.000000 0.760007 0.500000 Na
0.239993 0.239993 0.500000 Na
0.000000 0.000000 0.... | [[13.04372463, 0.0, 0.0], [0.0, 13.04372428, 0.0], [0.0, 0.0, 19.72387186]] | [[22.12340736, -0.00057725, 0.0], [-0.00057725, 22.12327062, 1e-08], [0.0, 1e-08, 28.66183065]] | 3.91 | 15.27 | 24.3 | 1.385606 | true |
mp-23862 | BaHI | 6 | 129 | 179.174065 | Full Formula (Ba2 H2 I2)
Reduced Formula: BaHI
abc : 4.752471 4.752471 7.932977
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 Ba 0.5 0 0.828975
1 Ba 0 0.5 0.171025
2 H 0.5 0.5 0
3 H 0 0 0
4 I 0 ... | 2.82 | #\#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': 129, u'material_id': u'mp-23862', u'point_g... | Ba2 H2 I2
1.0
4.752471 0.000000 0.000000
0.000000 4.752471 0.000000
0.000000 0.000000 7.932977
Ba H I
2 2 2
direct
0.500000 0.000000 0.828975 Ba
0.000000 0.500000 0.171025 Ba
0.500000 0.500000 0.000000 H
0.000000 0.000000 0.000000 H
0.000000 0.500000 0.661567 I
0.500000 0.000000 0.338433 I
| [[4.4485069, 0.0, 0.0], [0.0, 4.4485069, 0.0], [0.0, 0.0, 4.4250205]] | [[9.5674247, -1.6e-07, -3.0000000000000004e-08], [-1.6e-07, 9.56742548, -3.0000000000000004e-08], [-3.0000000000000004e-08, -3.0000000000000004e-08, 12.827491729999998]] | 2.11 | 4.44 | 10.65 | 1.02735 | true |
mp-10223 | Na2PdS2 | 10 | 36 | 205.888929 | Full Formula (Na4 Pd2 S4)
Reduced Formula: Na2PdS2
abc : 3.589548 5.523346 10.980503
angles: 90.000000 90.000000 108.962138
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Na 0.430045 0.860089 0.87643
1 Na 0.569955 0.139911 0.37643
2 Na 0.82794... | 0.95 | #\#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 = 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-10223', u'point_... | Na4 Pd2 S4
1.0
3.589548 0.000000 0.000000
-1.794774 5.223613 0.000000
0.000000 0.000000 10.980503
Na Pd S
4 2 4
direct
0.430045 0.860089 0.876430 Na
0.569955 0.139911 0.376430 Na
0.827945 0.655891 0.588091 Na
0.172055 0.344109 0.088091 Na
0.133602 0.267204 0.751112 Pd
0.866398 0.732796 0.251112 Pd
0.548150 0.096301 0.6... | [[9.95137805, 0.0, 0.0], [0.0, 4.66669825, 0.0], [0.0, 0.0, 5.68093633]] | [[17.21613455, 5.22e-05, -0.00014109], [5.22e-05, 8.37203948, -0.00014232], [-0.00014109, -0.00014232, 12.14494917]] | 2.6 | 6.77 | 12.58 | 1.099681 | true |
mp-20930 | InCuO2 | 4 | 166 | 56.8795 | Full Formula (In1 Cu1 O2)
Reduced Formula: InCuO2
abc : 6.149896 6.149896 6.149897
angles: 31.652608 31.652615 31.652607
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 In 0.5 0.5 0.5
1 Cu 0 0 0
2 O 0.894417 0.894417 ... | 0.24 | #\#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 = 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-20930', u'point_g... | In1 Cu1 O2
1.0
3.211589 -0.011180 5.244692
1.469763 2.855560 5.244692
-0.018401 -0.011180 6.149859
In Cu O
1 1 2
direct
0.500000 0.500000 0.500000 In
0.000000 0.000000 0.000000 Cu
0.894417 0.894417 0.894417 O
0.105583 0.105583 0.105583 O
| [[5.72815985, -0.034085910000000004, -0.20018748], [-0.034085910000000004, 5.76354542, -0.12163314], [-0.20018748, -0.12163314, 5.06991587]] | [[9.64593317, -0.109816509999999, -0.64529182], [-0.109816509999999, 9.76030993, -0.391831799999999], [-0.64529182, -0.391831799999999, 7.52539314]] | 2.35 | 5.52 | 8.98 | 0.953276 | true |
mp-10166 | NaAlSe2 | 8 | 140 | 189.51058 | Full Formula (Na2 Al2 Se4)
Reduced Formula: NaAlSe2
abc : 6.381234 6.314914 6.314914
angles: 75.209911 59.651986 59.651987
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Na 0.25 0 0
1 Na 0.75 0 0
2 Al 0.25 0.5 ... | 2.15 | #\#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': 140, u'material_id': u'mp-10166', u'point_g... | Na2 Al2 Se4
1.0
5.564551 0.000000 3.123447
2.782275 5.449597 1.561723
0.114840 0.000000 6.313870
Na Al Se
2 2 4
direct
0.250000 0.000000 0.000000 Na
0.750000 0.000000 0.000000 Na
0.250000 0.500000 0.500000 Al
0.750000 0.500000 0.500000 Al
0.168544 0.500000 0.162912 Se
0.331456 0.837088 0.500000 Se
0.668544 0.162912 0.5... | [[6.01073164, -4.8e-07, 0.43182743], [-4.8e-07, 5.24141205, -4.8e-07], [0.43182743, -4.8e-07, 5.48380171]] | [[16.20964417, 0.00019638000000000001, 1.5484283300000001], [0.00019638000000000001, 13.45028152, 0.00010624], [1.5484283300000001, 0.00010624, 14.31979262]] | 2.36 | 5.58 | 14.66 | 1.166134 | true |
mp-4586 | LiAlTe2 | 8 | 122 | 245.831002 | Full Formula (Li2 Al2 Te4)
Reduced Formula: LiAlTe2
abc : 6.421377 6.421377 7.494037
angles: 115.368124 115.368124 89.999998
Sites (8)
# SP a b c
--- ---- ------- ------- ----
0 Li 0.75 0.25 0.5
1 Li 0.5 0.5 0
2 Al 0.25 0.75 0.5
3 Al ... | 2.44 | #\#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 = 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': 122, u'material_id': u'mp-4586', u'point_gr... | Li2 Al2 Te4
1.0
5.805906 0.000000 -2.743271
-1.296186 5.659368 -2.743271
-0.010148 -0.012735 7.494019
Li Al Te
2 2 4
direct
0.750000 0.250000 0.500000 Li
0.500000 0.500000 0.000000 Li
0.250000 0.750000 0.500000 Al
0.000000 0.000000 0.000000 Al
0.892860 0.875000 0.250000 Te
0.625000 0.107140 0.750000 Te
0.125000 0.64286... | [[6.07340315, 0.06615315000000001, 0.11156634], [0.06615315000000001, 6.10370572, 0.14000758], [0.11156634, 0.14000758, 6.25681056]] | [[8.25638096, 0.11639983, 0.19639979000000002], [0.11639983, 8.30970209, 0.246459429999999], [0.19639979000000002, 0.246459429999999, 8.57895372]] | 2.48 | 6.14 | 8.38 | 0.923244 | true |
mp-27421 | RbBiF6 | 8 | 148 | 151.971086 | Full Formula (Rb1 Bi1 F6)
Reduced Formula: RbBiF6
abc : 5.376165 5.376165 5.376165
angles: 96.661815 96.661820 96.661821
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.5 0.5 0.5
1 Bi 0 0 0
2 F 0.225548 0.919214 ... | 2.62 | #\#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': 148, u'material_id': u'mp-27421', u'point_g... | Rb1 Bi1 F6
1.0
5.341070 -0.012051 -0.613167
-0.686223 5.296817 -0.613168
-0.010615 -0.012050 5.376141
Rb Bi F
1 1 6
direct
0.500000 0.500000 0.500000 Rb
0.000000 0.000000 0.000000 Bi
0.225548 0.919214 0.306696 F
0.919214 0.306696 0.225548 F
0.693304 0.774452 0.080786 F
0.080786 0.693304 0.774452 F
0.774452 0.080786 0.6... | [[2.18059585, 0.01794409, 0.01412271], [0.01794418, 2.18516303, 0.01603394], [0.01412259, 0.01603405, 2.17740988]] | [[6.61737907, 0.25648117000000004, 0.20184558], [0.25648126, 6.68264648, 0.22915765000000002], [0.201845459999999, 0.22915776000000002, 6.57185418]] | 1.48 | 2.18 | 6.62 | 0.820858 | true |
mp-8405 | Li3LaSb2 | 6 | 164 | 139.372901 | Full Formula (Li3 La1 Sb2)
Reduced Formula: Li3LaSb2
abc : 4.646434 4.646434 7.454322
angles: 90.000000 90.000000 119.999999
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Li 0 0 0.5
1 Li 0.666667 0.333333 0.356956
2 Li 0.333333 ... | 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 = 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': 164, u'material_id': u'mp-8405', u'point_gr... | Li3 La1 Sb2
1.0
4.646434 0.000000 0.000000
-2.323217 4.023930 0.000000
0.000000 0.000000 7.454322
Li La Sb
3 1 2
direct
0.000000 0.000000 0.500000 Li
0.666667 0.333333 0.356956 Li
0.333333 0.666667 0.643044 Li
0.000000 0.000000 0.000000 La
0.333333 0.666667 0.257650 Sb
0.666667 0.333333 0.742350 Sb
| [[16.09244114, 0.0, 0.0], [0.0, 16.09244209, 0.0], [0.0, 0.0, 16.44344868]] | [[30.28251047, -1.91e-06, 2.6e-07], [-1.91e-06, 30.282696289999997, 2.262e-05], [2.6e-07, 2.262e-05, 33.104298709999995]] | 4.03 | 16.21 | 31.22 | 1.494433 | true |
mp-2918 | YCuO2 | 8 | 194 | 125.897162 | Full Formula (Y2 Cu2 O4)
Reduced Formula: YCuO2
abc : 3.563390 3.563391 11.448761
angles: 90.000000 90.000000 119.999994
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Y 0 0 0
1 Y 0 0 0.5
2 Cu 0.666667 0.333333 0... | 2.65 | #\#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-2918', u'point_gr... | Y2 Cu2 O4
1.0
3.563390 0.000000 0.000000
-1.781695 3.085987 0.000000
0.000000 0.000000 11.448761
Y Cu O
2 2 4
direct
0.000000 0.000000 0.000000 Y
0.000000 0.000000 0.500000 Y
0.666667 0.333333 0.750000 Cu
0.333333 0.666667 0.250000 Cu
0.333333 0.666667 0.409739 O
0.666667 0.333333 0.909739 O
0.333333 0.666667 0.090261 ... | [[5.04678544, 0.0, 0.0], [0.0, 5.04678785, 0.0], [0.0, 0.0, 4.53549413]] | [[13.400245429999998, -7e-08, 0.0], [-7e-08, 13.401078430000002, 0.0], [0.0, 0.0, 8.39404176]] | 2.21 | 4.88 | 11.73 | 1.069298 | true |
mp-557397 | K2MnF6 | 9 | 225 | 146.521753 | Full Formula (K2 Mn1 F6)
Reduced Formula: K2MnF6
abc : 5.917510 5.917510 5.917511
angles: 60.000001 60.000000 60.000001
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 K 0.75 0.75 0.75
1 K 0.25 0.25 0.25
2 Mn 0 0 ... | 3.27 | #\#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\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 2*0.6 1*5 6*0.6\nLDAUL = 0 2 0\nLDAUJ = 0 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 0 3.9 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\n... | K2 Mn1 F6
1.0
5.124714 0.000000 2.958755
1.708238 4.831627 2.958755
0.000000 0.000000 5.917511
K Mn F
2 1 6
direct
0.750000 0.750000 0.750000 K
0.250000 0.250000 0.250000 K
0.000000 0.000000 0.000000 Mn
0.220596 0.779404 0.779404 F
0.220596 0.779404 0.220596 F
0.779404 0.220596 0.779404 F
0.779404 0.220596 0.220596 F
0... | [[2.17757887, 0.0, -2.1e-07], [0.0, 2.17757914, -1.5e-07], [-2.1e-07, -1.5e-07, 2.17757959]] | [[6.61823306, -0.0009095700000000001, -6.2e-07], [-0.0009095700000000001, 6.61957271, 1.2e-07], [-6.2e-07, 1.2e-07, 6.61800247]] | 1.48 | 2.18 | 6.62 | 0.820858 | true |
mp-8147 | K2As2Pd | 10 | 63 | 293.075816 | Full Formula (K4 As4 Pd2)
Reduced Formula: K2As2Pd
abc : 6.094013 6.577664 8.017111
angles: 114.219066 90.000000 90.000000
Sites (10)
# SP a b c
--- ---- ---- -------- --------
0 K 0.75 0.421511 0.843021
1 K 0.25 0.578489 0.156979
2 K 0.75 0.794109 0.588... | 0.65 | #\#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': 63, u'material_id': u'mp-8147', u'point_g... | K4 As4 Pd2
1.0
6.094013 0.000000 0.000000
0.000000 5.969254 -2.762909
0.000000 0.086515 8.016644
K As Pd
4 4 2
direct
0.750000 0.421511 0.843021 K
0.250000 0.578489 0.156979 K
0.750000 0.794109 0.588219 K
0.250000 0.205891 0.411781 K
0.250000 0.703484 0.777764 As
0.750000 0.296516 0.222236 As
0.750000 0.925720 0.222236... | [[11.84299515, 0.0, 0.0], [0.0, 7.08842091, -0.17099495], [0.0, -0.17099495, 6.79813245]] | [[14.74823673, 0.37860065, -0.5290863], [0.37860065, 13.483483060000001, -1.33229642], [-0.5290863, -1.33229642, 11.074941079999999]] | 2.93 | 8.58 | 13.1 | 1.117271 | true |
mp-30459 | ScNiBi | 3 | 216 | 61.207791 | Full Formula (Sc1 Ni1 Bi1)
Reduced Formula: ScNiBi
abc : 4.423580 4.423580 4.423580
angles: 60.000001 60.000002 59.999996
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Sc 0.5 0.5 0.5
1 Ni 0.25 0.25 0.25
2 Bi 0 0 0 | 0.18 | #\#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 = 1*0.6 1*5 1*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': 216, u'material_id': u'mp-30459',... | Sc1 Ni1 Bi1
1.0
3.830933 0.000000 2.211790
1.276978 3.611838 2.211790
0.000000 0.000000 4.423580
Sc Ni Bi
1 1 1
direct
0.500000 0.500000 0.500000 Sc
0.250000 0.250000 0.250000 Ni
0.000000 0.000000 0.000000 Bi
| [[22.94877947, 2.12e-06, 0.0], [2.12e-06, 22.94877604, 0.0], [0.0, 0.0, 22.94877534]] | [[26.976201600000003, -0.00111349, -5.6970000000000005e-05], [-0.00111349, 26.97749764, -4.031e-05], [-5.6970000000000005e-05, -4.031e-05, 26.97529099]] | 4.79 | 22.95 | 26.98 | 1.431042 | true |
mp-864954 | MgMoN2 | 8 | 194 | 78.827753 | Full Formula (Mg2 Mo2 N4)
Reduced Formula: MgMoN2
abc : 2.931846 2.931846 10.589275
angles: 90.000000 90.000000 120.000001
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0 0 0
1 Mg 0 0 0.5
2 Mo 0.666666 0.333331 ... | 0.74 | #\#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 = 2*0.6 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': 8, u'space_group': 194, u'material_id': u'mp-864954'... | Mg2 Mo2 N4
1.0
2.931846 0.000000 0.000000
-1.465923 2.539053 0.000000
0.000000 0.000000 10.589275
Mg Mo N
2 2 4
direct
0.000000 0.000000 0.000000 Mg
0.000000 0.000000 0.500000 Mg
0.666666 0.333331 0.250000 Mo
0.333335 0.666670 0.750000 Mo
0.333333 0.666666 0.127346 N
0.333333 0.666666 0.372654 N
0.666668 0.333335 0.627... | [[14.28621088, 0.0, 0.0], [0.0, 14.28620957, 0.0], [0.0, 0.0, 6.80949992]] | [[18.19586345, 6e-07, 0.0], [6e-07, 18.19608771, -1e-08], [0.0, -1e-08, 11.7271206]] | 3.43 | 11.79 | 16.04 | 1.205204 | true |
mp-14088 | Rb2PdF6 | 9 | 225 | 169.399007 | Full Formula (Rb2 Pd1 F6)
Reduced Formula: Rb2PdF6
abc : 6.210720 6.210720 6.210720
angles: 60.000001 59.999999 60.000004
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.25 0.25 0.25
1 Rb 0.75 0.75 0.75
2 Pd 0 0 ... | 2.26 | #\#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 = 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': 225, u'material_id': u'mp-14088', u'point_g... | Rb2 Pd1 F6
1.0
5.378641 0.000000 3.105360
1.792880 5.071032 3.105360
0.000000 0.000000 6.210720
Rb Pd F
2 1 6
direct
0.250000 0.250000 0.250000 Rb
0.750000 0.750000 0.750000 Rb
0.000000 0.000000 0.000000 Pd
0.222475 0.777525 0.777525 F
0.222475 0.777525 0.222475 F
0.777525 0.222475 0.777525 F
0.777525 0.222475 0.222475... | [[2.25448623, -1.5e-07, 0.0], [-1.5e-07, 2.2544868, 0.0], [0.0, 0.0, 2.25448648]] | [[6.00402431, -7.363e-05, -1e-08], [-7.363e-05, 6.00418568, -2e-08], [-1e-08, -2e-08, 6.0040006]] | 1.5 | 2.25 | 6 | 0.778151 | true |
mp-690794 | Sr2HN | 4 | 166 | 80.425394 | Full Formula (Sr2 H1 N1)
Reduced Formula: Sr2HN
abc : 6.718139 6.718139 6.718139
angles: 33.086664 33.086664 33.086671
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Sr 0.761433 0.761433 0.761433
1 Sr 0.238567 0.238567 0.238567
2 H 0 ... | 1.81 | #\#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 = 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-690794', u'point_... | Sr2 H1 N1
1.0
1.912926 1.104428 6.344631
-1.912926 1.104428 6.344631
0.000000 -2.208856 6.344631
Sr H N
2 1 1
direct
0.761433 0.761433 0.761433 Sr
0.238567 0.238567 0.238567 Sr
0.000000 0.000000 0.000000 H
0.500000 0.500000 0.500000 N
| [[5.70129602, 0.0, 0.0], [0.0, 5.7012925, 0.0], [0.0, 0.0, 5.40377054]] | [[25.3262606, 8e-08, 1.6e-07], [8e-08, 25.32639078, -2.5499999999999997e-06], [1.6e-07, -2.5499999999999997e-06, 13.75520204]] | 2.37 | 5.6 | 21.47 | 1.331832 | true |
mp-7128 | Cd(AsO3)2 | 9 | 162 | 104.870657 | Full Formula (Cd1 As2 O6)
Reduced Formula: Cd(AsO3)2
abc : 4.928502 4.928502 4.985325
angles: 90.000000 90.000000 120.000000
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0 0 0
1 As 0.666667 0.333333 0.5
2 As 0.333333 0.6666... | 1.93 | #\#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': 162, u'material_id': u'mp-7128', u'point_gr... | Cd1 As2 O6
1.0
4.928502 0.000000 0.000000
-2.464251 4.268208 0.000000
0.000000 0.000000 4.985325
Cd As O
1 2 6
direct
0.000000 0.000000 0.000000 Cd
0.666667 0.333333 0.500000 As
0.333333 0.666667 0.500000 As
0.623561 0.623561 0.709368 O
0.376439 0.000000 0.709368 O
0.000000 0.376439 0.709368 O
0.623561 0.000000 0.29063... | [[4.44503372, 0.0, 0.0], [0.0, 4.44503385, 0.0], [0.0, 0.0, 3.74004585]] | [[12.81734037, 0.0, 3.704e-05], [0.0, 12.8173601, 1e-08], [3.704e-05, 1e-08, 9.53212605]] | 2.05 | 4.21 | 11.72 | 1.068928 | true |
mp-13948 | Cs2HfF6 | 9 | 164 | 187.042908 | Full Formula (Cs2 Hf1 F6)
Reduced Formula: Cs2HfF6
abc : 6.482428 6.482428 5.139670
angles: 90.000000 90.000000 120.000001
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Cs 0.333333 0.666667 0.690536
1 Cs 0.666667 0.333333 0.309464
2 Hf 0 ... | 7.23 | #\#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 = 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': 164, u'material_id': u'mp-13948', u'point_g... | Cs2 Hf1 F6
1.0
6.482428 0.000000 0.000000
-3.241214 5.613947 0.000000
0.000000 0.000000 5.139670
Cs Hf F
2 1 6
direct
0.333333 0.666667 0.690536 Cs
0.666667 0.333333 0.309464 Cs
0.000000 0.000000 0.000000 Hf
0.850553 0.149447 0.782710 F
0.850553 0.701107 0.782710 F
0.298893 0.149447 0.782710 F
0.149447 0.850553 0.21729... | [[2.24020379, 0.0, 0.0], [0.0, 2.24020353, 0.0], [0.0, 0.0, 2.17144448]] | [[8.56463879, 0.0, 0.0], [0.0, 8.56467997, 0.00013246000000000002], [0.0, 0.00013246000000000002, 11.08229415]] | 1.49 | 2.22 | 9.4 | 0.973128 | true |
mp-23060 | Cs2PtI6 | 9 | 225 | 404.333075 | Full Formula (Cs2 Pt1 I6)
Reduced Formula: Cs2PtI6
abc : 8.300127 8.300128 8.300127
angles: 59.999999 59.999998 60.000002
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Cs 0.25 0.25 0.25
1 Cs 0.75 0.75 0.75
2 Pt 0 0 ... | 0.65 | #\#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': 225, u'material_id': u'mp-23060', u'point_g... | Cs2 Pt1 I6
1.0
7.188121 0.000000 4.150064
2.396040 6.777026 4.150064
0.000000 0.000000 8.300127
Cs Pt I
2 1 6
direct
0.250000 0.250000 0.250000 Cs
0.750000 0.750000 0.750000 Cs
0.000000 0.000000 0.000000 Pt
0.768714 0.231286 0.768714 I
0.231286 0.231286 0.768714 I
0.768714 0.231286 0.231286 I
0.231286 0.768714 0.231286... | [[4.80029652, -2.4e-07, 3.2999999999999996e-07], [-2.4e-07, 4.80029726, 2.4e-07], [3.2999999999999996e-07, 2.4e-07, 4.8002963]] | [[9.612872920000001, 3.000000000000003e-08, 3.5e-07], [3.000000000000003e-08, 9.6129052, 2.5e-07], [3.5e-07, 2.5e-07, 9.61290519]] | 2.19 | 4.8 | 9.61 | 0.982723 | true |
mp-766862 | Li2VF6 | 9 | 162 | 95.703335 | Full Formula (Li2 V1 F6)
Reduced Formula: Li2VF6
abc : 4.966030 4.966030 4.504723
angles: 89.639787 90.360215 59.489882
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.330145 0.330101 0.500116
1 Li 0.669899 0.669855 0.500116
2 V 6.8e-05 ... | 1.93 | #\#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*0.6 1*5 6*0.6\nLDAUL = 0 2 0\nLDAUJ = 0 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 0 3.25 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\... | Li2 V1 F6
1.0
4.965932 0.024617 -0.019188
2.500060 4.290779 0.019188
-0.011010 0.019048 4.504669
Li V F
2 1 6
direct
0.330145 0.330101 0.500116 Li
0.669899 0.669855 0.500116 Li
0.000068 0.999932 0.000017 V
0.000952 0.686368 0.247358 F
0.305016 0.694984 0.761161 F
0.686551 0.000825 0.752573 F
0.313632 0.999048 0.247358 ... | [[2.56638128, -0.01384787, -0.01442492], [-0.01384787, 2.58233476, 0.02495617], [-0.014423730000000001, 0.02495412, 2.64673145]] | [[9.96452452, 0.146105169999999, -0.87574575], [0.146105169999999, 9.7956556, 1.51514646], [-0.87574456, 1.51514441, 13.100722609999998]] | 1.61 | 2.6 | 10.95 | 1.039414 | true |
mp-9778 | K2AgP | 8 | 63 | 233.068564 | Full Formula (K4 Ag2 P2)
Reduced Formula: K2AgP
abc : 6.050528 6.302601 6.302601
angles: 104.133378 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- -------- --------
0 K 0.75 0.312202 0.968437
1 K 0.75 0.968437 0.312202
2 K 0.25 0.687798 0.031563
... | 1.23 | #\#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': 63, u'material_id': u'mp-9778', u'point_gro... | K4 Ag2 P2
1.0
6.050528 0.000000 0.000000
0.000000 6.116236 -1.521326
0.000000 -0.018187 6.302575
K Ag P
4 2 2
direct
0.750000 0.312202 0.968437 K
0.750000 0.968437 0.312202 K
0.250000 0.687798 0.031563 K
0.250000 0.031563 0.687798 K
0.500000 0.500000 0.500000 Ag
0.000000 0.500000 0.500000 Ag
0.750000 0.751778 0.751778 ... | [[8.68741488, 0.0, 0.0], [0.0, 5.89116358, 0.64848057], [0.0, 0.64848057, 5.57253544]] | [[13.9906757, 0.1066739, 0.15681143], [0.1066739, 11.19863225, 1.7832241999999998], [0.15681143, 1.7832241999999998, 10.32865318]] | 2.59 | 6.72 | 11.84 | 1.073352 | true |
mp-690785 | Na2H6Pt | 9 | 225 | 100.161038 | Full Formula (Na2 H6 Pt1)
Reduced Formula: Na2H6Pt
abc : 5.212803 5.212803 5.212803
angles: 60.000000 60.000000 60.000000
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Na 0.75 0.75 0.75
1 Na 0.25 0.25 0.25
2 H 0.223816 0.77... | 3.61 | #\#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': 225, u'material_id': u'mp-690785', u'point_... | Na2 H6 Pt1
1.0
3.686008 3.686008 0.000000
0.000000 3.686008 3.686008
3.686008 0.000000 3.686008
Na H Pt
2 6 1
direct
0.750000 0.750000 0.750000 Na
0.250000 0.250000 0.250000 Na
0.223816 0.776184 0.776184 H
0.223816 0.223816 0.776184 H
0.223816 0.776184 0.223816 H
0.776184 0.223816 0.223816 H
0.776184 0.776184 0.223816 ... | [[3.23376392, 0.0, 0.0], [0.0, 3.23376392, 0.0], [0.0, 0.0, 3.23376392]] | [[7.505338549999999, 0.0, 0.0], [0.0, 7.505304649999999, 0.0], [0.0, 0.0, 7.5053335699999995]] | 1.8 | 3.23 | 7.51 | 0.87564 | true |
mp-8192 | Rb2PtF6 | 9 | 164 | 159.03111 | Full Formula (Rb2 Pt1 F6)
Reduced Formula: Rb2PtF6
abc : 6.089083 6.089084 4.952764
angles: 90.000000 90.000000 120.000002
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.333333 0.666667 0.712369
1 Rb 0.666667 0.333333 0.287631
2 Pt 0 ... | 2.64 | #\#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 = 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': 164, u'material_id': u'mp-8192', u'point_gr... | Rb2 Pt1 F6
1.0
6.089083 0.000000 0.000000
-3.044542 5.273301 0.000000
0.000000 0.000000 4.952764
Rb Pt F
2 1 6
direct
0.333333 0.666667 0.712369 Rb
0.666667 0.333333 0.287631 Rb
0.000000 0.000000 0.000000 Pt
0.842451 0.157549 0.782591 F
0.842451 0.684902 0.782591 F
0.315098 0.157549 0.782591 F
0.157549 0.842451 0.21740... | [[2.39536295, -2.2999999999999997e-07, 0.0], [-2.2999999999999997e-07, 2.3953633500000002, 0.0], [0.0, 0.0, 2.2757469]] | [[6.46966528, 4.2e-07, 0.0], [4.2e-07, 6.469801519999999, -8.425000000000001e-05], [0.0, -8.425000000000001e-05, 8.03920443]] | 1.53 | 2.36 | 6.99 | 0.844477 | true |
mp-14092 | AlAgTe2 | 8 | 122 | 252.155065 | Full Formula (Al2 Ag2 Te4)
Reduced Formula: AlAgTe2
abc : 6.418541 6.418541 7.619761
angles: 114.908937 114.908938 90.000005
Sites (8)
# SP a b c
--- ---- ------- ------- ----
0 Al 0.75 0.25 0.5
1 Al 0.5 0.5 0
2 Ag 0.25 0.75 0.5
3 Ag ... | 1.05 | #\#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': 122, u'material_id': u'mp-14092', u'point_g... | Al2 Ag2 Te4
1.0
5.809349 0.000000 -2.729310
-1.282267 5.666068 -2.729310
0.033967 0.042513 7.619567
Al Ag Te
2 2 4
direct
0.750000 0.250000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.250000 0.750000 0.500000 Ag
0.000000 0.000000 0.000000 Ag
0.395890 0.375000 0.250000 Te
0.125000 0.604110 0.750000 Te
0.625000 0.145890 ... | [[8.83266633, -0.00358343, -0.0060926800000000005], [-0.00358343, 8.8310444, -0.00762543], [-0.0060926800000000005, -0.00762543, 8.82256035]] | [[10.948714970000001, 0.0043818, 0.00741605], [0.0043818, 10.950538649999999, 0.00927615], [0.00741605, 0.00927615, 10.96084727]] | 2.97 | 8.83 | 10.95 | 1.039414 | true |
mp-3038 | Al2HgSe4 | 7 | 82 | 188.885454 | Full Formula (Al2 Hg1 Se4)
Reduced Formula: Al2HgSe4
abc : 5.880643 5.880643 6.864695
angles: 115.361313 115.361310 90.000004
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.25 0.75 0.5
1 Al 0.5 0.5 0
2 Hg 0 0 ... | 1.43 | #\#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 = 7*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': 82, u'material_id': u'mp-3038', u'point_gro... | Al2 Hg1 Se4
1.0
5.323882 -0.000000 -2.497647
-1.171747 5.193335 -2.497647
-0.027375 -0.034240 6.864555
Al Hg Se
2 1 4
direct
0.250000 0.750000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.000000 0.000000 0.000000 Hg
0.131882 0.134489 0.723743 Se
0.591861 0.589254 0.723743 Se
0.865511 0.408139 0.276257 Se
0.410746 0.8681... | [[7.30574568, -0.10662003, -0.18180046], [-0.10670595000000001, 7.25761359, -0.22733789000000001], [-0.18175004, -0.2273782, 7.00355731]] | [[12.42897841, -0.31071958, -0.52956424], [-0.310805499999999, 12.28864828, -0.66233085], [-0.52951382, -0.66237116, 11.54846575]] | 2.68 | 7.19 | 12.09 | 1.082426 | true |
mp-578614 | NaCrO2 | 4 | 166 | 43.162275 | Full Formula (Na1 Cr1 O2)
Reduced Formula: NaCrO2
abc : 5.647846 5.647845 5.647846
angles: 31.302807 31.302815 31.302821
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Na 0.5 0.5 0.5
1 Cr 0 0 0
2 O 0.267441 0.267441 ... | 2.91 | #\#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\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 1*0.6 1*5 2*0.6\nLDAUL = 0 2 0\nLDAUJ = 0 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 0 3.7 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\n... | Na1 Cr1 O2
1.0
3.028637 0.067958 4.766645
1.437186 2.666786 4.766645
0.110976 0.067958 5.646347
Na Cr O
1 1 2
direct
0.500000 0.500000 0.500000 Na
0.000000 0.000000 0.000000 Cr
0.267441 0.267441 0.267441 O
0.732559 0.732559 0.732559 O
| [[4.6862216100000005, -0.07811072000000001, -0.42303873000000003], [-0.07811072000000001, 4.76593879, -0.25905744], [-0.42303873000000003, -0.25905744, 3.41070229]] | [[10.408228659999999, -0.220026449999999, -1.19196548], [-0.220026449999999, 10.63296243, -0.72987556], [-1.19196548, -0.72987556, 6.813457120000001]] | 2.07 | 4.29 | 9.28 | 0.967548 | true |
mp-22965 | BiTeI | 3 | 156 | 125.123189 | Full Formula (Bi1 Te1 I1)
Reduced Formula: BiTeI
abc : 4.425194 4.425195 7.378065
angles: 90.000000 90.000000 119.999996
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Bi 0 0 0.922735
1 Te 0.666667 0.333333 0.691537
2 I 0.333333... | 1.27 | #\#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 = 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': 156, u'material_id': u'mp-22965', u'point_g... | Bi1 Te1 I1
1.0
4.425194 0.000000 0.000000
-2.212597 3.832331 0.000000
0.000000 0.000000 7.378065
Bi Te I
1 1 1
direct
0.000000 0.000000 0.922735 Bi
0.666667 0.333333 0.691537 Te
0.333333 0.666667 0.205028 I
| [[11.94599659, 0.0, 0.0], [0.0, 11.9460002, 0.0], [0.0, 0.0, 6.00298029]] | [[32.276628970000004, -0.00036969, 1.2420000000000001e-05], [-0.00036969, 32.27769491, -3.99e-06], [1.2420000000000001e-05, -3.99e-06, 6.66137219]] | 3.16 | 9.96 | 23.74 | 1.375481 | true |
mp-7176 | RbLaSe2 | 4 | 166 | 139.01782 | Full Formula (Rb1 La1 Se2)
Reduced Formula: RbLaSe2
abc : 8.403218 8.403219 8.403218
angles: 30.925733 30.925731 30.925728
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0 0 0
1 La 0.5 0.5 0.5
2 Se 0.233695 0.23369... | 2.32 | #\#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 = 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-7176', u'point_gr... | Rb1 La1 Se2
1.0
4.319410 0.000547 7.208105
1.994787 3.831205 7.208105
0.000901 0.000547 8.403218
Rb La Se
1 1 2
direct
0.000000 0.000000 0.000000 Rb
0.500000 0.500000 0.500000 La
0.233695 0.233695 0.233695 Se
0.766305 0.766305 0.766305 Se
| [[5.47382956, -0.05686262, -0.33859368], [-0.05686262, 5.5330252600000005, -0.20547445], [-0.33859368, -0.20547445, 4.34403196]] | [[14.93341599, -0.29282088, -1.74324455], [-0.29282088, 15.23873493, -1.05788597], [-1.74324455, -1.05788597, 9.10976789]] | 2.26 | 5.12 | 13.09 | 1.11694 | true |
mp-27176 | NaMnCl3 | 10 | 148 | 240.345506 | Full Formula (Na2 Mn2 Cl6)
Reduced Formula: NaMnCl3
abc : 7.363864 7.363864 7.363864
angles: 53.637949 53.637947 53.637946
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Na 0.854768 0.854768 0.854768
1 Na 0.145232 0.145232 0.145232
2 Mn 0.65... | 2.28 | #\#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*0.6 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': 10, u'space_group': 148, u'material_id': u'mp-27176'... | Na2 Mn2 Cl6
1.0
5.936676 0.007609 4.356870
2.210981 5.509605 4.356869
0.011237 0.007610 7.363851
Na Mn Cl
2 2 6
direct
0.854768 0.854768 0.854768 Na
0.145232 0.145232 0.145232 Na
0.659627 0.659627 0.659627 Mn
0.340373 0.340373 0.340373 Mn
0.933810 0.548497 0.287647 Cl
0.287647 0.933810 0.548497 Cl
0.451503 0.712353 0.0... | [[3.10505195, -0.02949669, -0.08583773], [-0.02949694, 3.12863799, -0.05812545], [-0.08583764, -0.05812558, 2.97946277]] | [[8.67911676, -0.10801973000000001, -0.31479499], [-0.10801998, 8.76533485, -0.21350623999999901], [-0.3147949, -0.21350637, 8.21567208]] | 1.75 | 3.07 | 8.55 | 0.931966 | true |
mp-9361 | RbLaS2 | 4 | 166 | 124.507538 | Full Formula (Rb1 La1 S2)
Reduced Formula: RbLaS2
abc : 8.077087 8.077087 8.077087
angles: 31.068525 31.068524 31.068521
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0 0 0
1 La 0.5 0.5 0.5
2 S 0.767527 0.767527 ... | 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 = 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-9361', u'point_gr... | Rb1 La1 S2
1.0
4.164641 -0.002581 6.920628
1.919793 3.695760 6.920628
-0.004253 -0.002581 8.077085
Rb La S
1 1 2
direct
0.000000 0.000000 0.000000 Rb
0.500000 0.500000 0.500000 La
0.767527 0.767527 0.767527 S
0.232473 0.232473 0.232473 S
| [[4.89741681, -0.04650974, -0.27622394], [-0.04650974, 4.94581066, -0.16766434], [-0.27622394, -0.16766434, 3.97828495]] | [[15.173842790000002, -0.30344179000000004, -1.80203042], [-0.30344179000000004, 15.489364649999999, -1.093804], [-1.80203042, -1.093804, 9.17655692]] | 2.15 | 4.61 | 13.28 | 1.123198 | true |
mp-5588 | BaSiF6 | 8 | 166 | 110.246829 | Full Formula (Ba1 Si1 F6)
Reduced Formula: BaSiF6
abc : 4.850694 4.850694 4.850694
angles: 98.206488 98.206481 98.206485
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ba 0.5 0.5 0.5
1 Si 0 0 0
2 F 0.747997 0.747997 ... | 7.42 | #\#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': 166, u'material_id': u'mp-5588', u'point_gr... | Ba1 Si1 F6
1.0
4.802440 -0.011916 -0.682396
-0.784558 4.737936 -0.682396
-0.010130 -0.011916 4.850669
Ba Si F
1 1 6
direct
0.500000 0.500000 0.500000 Ba
0.000000 0.000000 0.000000 Si
0.747997 0.747997 0.075819 F
0.747997 0.075819 0.747997 F
0.252003 0.924181 0.252003 F
0.252003 0.252003 0.924181 F
0.924181 0.252003 0.2... | [[2.18952801, 0.03227471, 0.02386589], [0.03227471, 2.20005191, 0.028071890000000002], [0.02386589, 0.028071890000000002, 2.18284711]] | [[8.79266341, -0.39666647, -0.29332863], [-0.39666647, 8.66335051, -0.34501129], [-0.29332863, -0.34501129, 8.874745260000001]] | 1.48 | 2.19 | 8.78 | 0.943495 | true |
mp-30058 | TlSbO3 | 10 | 148 | 196.251592 | Full Formula (Tl2 Sb2 O6)
Reduced Formula: TlSbO3
abc : 8.348917 8.348917 8.348916
angles: 37.809256 37.809255 37.809261
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Tl 0.613957 0.613957 0.613957
1 Tl 0.386043 0.386043 0.386043
2 Sb 0.8333... | 2.43 | #\#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 = 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': 148, u'material_id': u'mp-30058', u'point... | Tl2 Sb2 O6
1.0
5.229548 0.089115 6.507557
2.353130 4.671066 6.507560
0.141952 0.089108 8.347234
Tl Sb O
2 2 6
direct
0.613957 0.613957 0.613957 Tl
0.386043 0.386043 0.386043 Tl
0.833362 0.833362 0.833362 Sb
0.166638 0.166638 0.166638 Sb
0.834921 0.451376 0.067749 O
0.451376 0.067749 0.834921 O
0.067749 0.834921 0.45137... | [[4.06351653, -0.01514564, -0.06671735], [-0.015145490000000001, 4.07813522, -0.04188315], [-0.06671738, -0.0418831, 3.90313475]] | [[9.88843421, -0.18027358000000002, -0.79429004], [-0.18027343, 10.06206937, -0.498635489999999], [-0.7942900700000001, -0.49863544, 7.9832239000000005]] | 2 | 4.01 | 9.31 | 0.96895 | true |
mp-23860 | SrHCl | 6 | 129 | 119.914288 | Full Formula (Sr2 H2 Cl2)
Reduced Formula: SrHCl
abc : 4.127924 4.127924 7.037324
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- ---- ---- --------
0 Sr 0.75 0.75 0.799867
1 Sr 0.25 0.25 0.200133
2 H 0.25 0.75 0
3 H 0.75 0.25 0
... | 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 = 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': 129, u'material_id': u'mp-23860', u'point_g... | Sr2 H2 Cl2
1.0
4.127924 0.000000 0.000000
0.000000 4.127924 0.000000
0.000000 0.000000 7.037324
Sr H Cl
2 2 2
direct
0.750000 0.750000 0.799867 Sr
0.250000 0.250000 0.200133 Sr
0.250000 0.750000 0.000000 H
0.750000 0.250000 0.000000 H
0.250000 0.250000 0.650241 Cl
0.750000 0.750000 0.349759 Cl
| [[3.51642873, 0.0, 0.0], [0.0, 3.51642873, 0.0], [0.0, 0.0, 3.49428568]] | [[9.40077505, 0.0, 1e-08], [0.0, 9.40075051, 1e-08], [1e-08, 1e-08, 10.479220009999999]] | 1.87 | 3.51 | 9.76 | 0.98945 | true |
mp-605034 | K2NiF6 | 9 | 225 | 139.856763 | Full Formula (K2 Ni1 F6)
Reduced Formula: K2NiF6
abc : 5.826389 5.826390 5.826389
angles: 59.999998 59.999996 59.999996
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 K 0.25 0.25 0.25
1 K 0.75 0.75 0.75
2 Ni 0 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\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 2*0.6 1*5 6*0.6\nLDAUL = 0 2 0\nLDAUJ = 0 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 0 6.2 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\n... | K2 Ni1 F6
1.0
5.045801 0.000000 2.913195
1.681934 4.757227 2.913195
0.000000 0.000000 5.826389
K Ni F
2 1 6
direct
0.250000 0.250000 0.250000 K
0.750000 0.750000 0.750000 K
0.000000 0.000000 0.000000 Ni
0.218764 0.781236 0.781236 F
0.218764 0.781236 0.218764 F
0.781236 0.218764 0.781236 F
0.781236 0.218764 0.218764 F
0... | [[2.29584983, 1.6e-07, 2.2999999999999997e-07], [1.6e-07, 2.29585001, 1.6e-07], [2.2999999999999997e-07, 1.6e-07, 2.29584972]] | [[5.5624522899999995, -5.730000000000001e-05, -9.000000000000003e-08], [-5.730000000000001e-05, 5.56239829, -7.999999999999999e-08], [-9.000000000000003e-08, -7.999999999999999e-08, 5.56247447]] | 1.52 | 2.3 | 5.56 | 0.745075 | true |
mp-568032 | Cd(InSe2)2 | 7 | 111 | 212.493121 | Full Formula (Cd1 In2 Se4)
Reduced Formula: Cd(InSe2)2
abc : 5.912075 5.912075 6.079460
angles: 90.000000 90.000000 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0 0 0
1 In 0.5 0 0.5
2 In 0 0.5 ... | 0.87 | #\#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 = 7*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': 111, u'material_id': u'mp-568032', u'point_... | Cd1 In2 Se4
1.0
5.912075 0.000000 0.000000
0.000000 5.912075 0.000000
0.000000 0.000000 6.079460
Cd In Se
1 2 4
direct
0.000000 0.000000 0.000000 Cd
0.500000 0.000000 0.500000 In
0.000000 0.500000 0.500000 In
0.726931 0.273069 0.765523 Se
0.273069 0.273069 0.234477 Se
0.273069 0.726931 0.765523 Se
0.726931 0.726931 0.2... | [[7.74896783, 0.0, 0.0], [0.0, 7.74896783, 0.0], [0.0, 0.0, 7.52255404]] | [[11.85159471, 1e-08, 0.0], [1e-08, 11.85159627, 0.0], [0.0, 0.0, 11.56282582]] | 2.77 | 7.67 | 11.76 | 1.070407 | true |
mp-696944 | LaHBr2 | 8 | 194 | 220.041363 | Full Formula (La2 H2 Br4)
Reduced Formula: LaHBr2
abc : 4.137833 4.137856 14.839681
angles: 90.000000 90.000000 119.999810
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 La 0.999956 0.999912 0.25
1 La 4.4e-05 8.8e-05 0.75
2 H 0.33339 0.666... | 3.6 | #\#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 = 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-696944', u'point_... | La2 H2 Br4
1.0
4.137833 0.000000 0.000000
-2.068916 3.583495 0.000000
0.000000 0.000000 14.839681
La H Br
2 2 4
direct
0.999956 0.999912 0.250000 La
0.000044 0.000088 0.750000 La
0.333390 0.666781 0.750000 H
0.666610 0.333219 0.250000 H
0.333283 0.666566 0.118987 Br
0.666717 0.333434 0.881013 Br
0.666717 0.333434 0.618... | [[4.40504391, 6.1e-07, 0.0], [6.1e-07, 4.4050184, 0.0], [0.0, 0.0, 3.16581727]] | [[8.77136355, 1.649999999999999e-06, 0.0], [1.649999999999999e-06, 8.784489610000001, -1e-08], [0.0, -1e-08, 3.6961932699999993]] | 2 | 3.99 | 7.08 | 0.850033 | true |
mp-16238 | Li2AgSb | 4 | 216 | 73.882306 | Full Formula (Li2 Ag1 Sb1)
Reduced Formula: Li2AgSb
abc : 4.709974 4.709973 4.709974
angles: 59.999995 59.999999 60.000000
Sites (4)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.25 0.25 0.25
1 Li 0.5 0.5 0.5
2 Ag 0.75 0.75 0.75
3 Sb 0 0 0 | 0.14 | #\#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 = 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': 216, u'material_id': u'mp-16238', u'point_g... | Li2 Ag1 Sb1
1.0
4.078957 0.000000 2.354987
1.359652 3.845677 2.354987
0.000000 0.000000 4.709974
Li Ag Sb
2 1 1
direct
0.250000 0.250000 0.250000 Li
0.500000 0.500000 0.500000 Li
0.750000 0.750000 0.750000 Ag
0.000000 0.000000 0.000000 Sb
| [[212.60750153, -1.843e-05, 0.0], [-1.843e-05, 212.60744184, 0.0], [0.0, 0.0, 212.60751562]] | [[232.59707383, -0.0005407400000000001, 0.00258836], [-0.0005407400000000001, 232.59325818000002, 0.00183012], [0.00258836, 0.00183012, 232.59639406999997]] | 14.58 | 212.61 | 232.6 | 2.36661 | true |
mp-4405 | Rb3AuO | 5 | 221 | 177.269065 | Full Formula (Rb3 Au1 O1)
Reduced Formula: Rb3AuO
abc : 5.617516 5.617516 5.617516
angles: 90.000000 90.000000 90.000000
Sites (5)
# SP a b c
--- ---- --- --- ---
0 Rb 0 0.5 0.5
1 Rb 0.5 0.5 0
2 Rb 0.5 0 0.5
3 Au 0 0 0
4 O 0.5 0.5 0.5 | 0.21 | #\#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': 221, u'material_id': u'mp-4405', u'point_gr... | Rb3 Au1 O1
1.0
5.617516 0.000000 0.000000
0.000000 5.617516 0.000000
0.000000 0.000000 5.617516
Rb Au O
3 1 1
direct
0.000000 0.500000 0.500000 Rb
0.500000 0.500000 0.000000 Rb
0.500000 0.000000 0.500000 Rb
0.000000 0.000000 0.000000 Au
0.500000 0.500000 0.500000 O
| [[6.40511712, 0.0, 0.0], [0.0, 6.40511712, 0.0], [0.0, 0.0, 6.40511712]] | [[22.43799785, 0.0, 0.0], [0.0, 22.4380185, 0.0], [0.0, 0.0, 22.43827046]] | 2.53 | 6.41 | 22.44 | 1.351023 | true |
mp-3486 | KSnSb | 6 | 186 | 227.725015 | Full Formula (K2 Sn2 Sb2)
Reduced Formula: KSnSb
abc : 4.446803 4.446802 13.297940
angles: 90.000000 90.000000 119.999997
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 K 0.333333 0.666667 0.999511
1 K 0.666667 0.333333 0.499511
2 Sn 0 ... | 0.26 | #\#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 = 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-3486', u'point_gr... | K2 Sn2 Sb2
1.0
4.446803 0.000000 0.000000
-2.223401 3.851044 0.000000
0.000000 0.000000 13.297940
K Sn Sb
2 2 2
direct
0.333333 0.666667 0.999511 K
0.666667 0.333333 0.499511 K
0.000000 0.000000 0.296641 Sn
0.000000 0.000000 0.796641 Sn
0.333333 0.666667 0.688348 Sb
0.666667 0.333333 0.188348 Sb
| [[13.85634957, 1.8e-06, 0.0], [1.8e-06, 13.85634695, 0.0], [0.0, 0.0, 9.70448002]] | [[16.45311887, 1.64e-06, -0.00019139], [1.64e-06, 16.45309375, -0.00023222], [-0.00019139, -0.00023222, 13.75783602]] | 3.53 | 12.47 | 15.55 | 1.19173 | true |
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