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-441 | Rb2Te | 3 | 225 | 159.501208 | Full Formula (Rb2 Te1)
Reduced Formula: Rb2Te
abc : 6.087322 6.087322 6.087323
angles: 60.000003 60.000002 59.999999
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Rb 0.25 0.25 0.25
1 Rb 0.75 0.75 0.75
2 Te 0 0 0 | 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 = 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-441', u'point_gro... | Rb2 Te1
1.0
5.271776 0.000000 3.043661
1.757259 4.970278 3.043661
0.000000 0.000000 6.087323
Rb Te
2 1
direct
0.250000 0.250000 0.250000 Rb
0.750000 0.750000 0.750000 Rb
0.000000 0.000000 0.000000 Te
| [[3.44115795, -3.097e-05, -6.276e-05], [-2.837e-05, 3.44128161, 5.5990000000000004e-05], [-6.005e-05, 5.293e-05, 3.44131853]] | [[6.23414745, -0.00035252, -9.796e-05], [-0.00034992, 6.235412869999999, 2.480999999999999e-05], [-9.525000000000001e-05, 2.175e-05, 6.23520681]] | 1.86 | 3.44 | 6.23 | 0.794488 | false |
mp-22881 | CdCl2 | 3 | 166 | 84.298097 | Full Formula (Cd1 Cl2)
Reduced Formula: CdCl2
abc : 6.710024 6.710024 6.710023
angles: 34.019895 34.019897 34.019896
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0 0 0
1 Cl 0.742279 0.742279 0.742279
2 Cl 0.257721 0.257721... | 3.52 | #\#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': 166, u'material_id': u'mp-22881', u'point_g... | Cd1 Cl2
1.0
3.850977 0.072671 5.494462
1.786849 3.412107 5.494462
0.117570 0.072671 6.708599
Cd Cl
1 2
direct
0.000000 0.000000 0.000000 Cd
0.742279 0.742279 0.742279 Cl
0.257721 0.257721 0.257721 Cl
| [[3.34688382, -0.04498543, -0.22379197], [-0.04498625, 3.39185804, -0.13832825], [-0.22379126, -0.13832396, 2.73154536]] | [[7.97018673, -0.29423886, -1.463590159999999], [-0.29423968, 8.2643336, -0.90466431], [-1.46358945, -0.90466002, 3.94536626]] | 1.78 | 3.16 | 6.73 | 0.828015 | false |
mp-28013 | MnI2 | 3 | 164 | 108.335875 | Full Formula (Mn1 I2)
Reduced Formula: MnI2
abc : 4.158086 4.158086 7.235270
angles: 90.000000 90.000000 120.000001
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Mn 0 0 0
1 I 0.333333 0.666667 0.229453
2 I 0.666667 0.333333 ... | 1.17 | #\#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 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': 3, u'space_group': 164, u'material_id': u'mp-28013', u'poi... | Mn1 I2
1.0
4.158086 0.000000 0.000000
-2.079043 3.601008 0.000000
0.000000 0.000000 7.235270
Mn I
1 2
direct
0.000000 0.000000 0.000000 Mn
0.333333 0.666667 0.229453 I
0.666667 0.333333 0.770547 I
| [[5.5430849, -5.28e-06, -2.5030000000000003e-05], [4.9e-07, 5.54307686, 0.00025381], [1.1699999999999998e-06, 0.00025233, 3.83815306]] | [[13.80606079, 0.0006911900000000001, 9.655e-05], [0.00069696, 13.805466039999999, 0.00044351], [0.00012275, 0.00044203, 4.3156814699999995]] | 2.23 | 4.97 | 10.64 | 1.026942 | false |
mp-567290 | LaN | 4 | 186 | 88.162562 | Full Formula (La2 N2)
Reduced Formula: LaN
abc : 4.132865 4.132865 5.960067
angles: 90.000000 90.000000 119.999995
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 La 0.333333 0.666667 0.998741
1 La 0.666667 0.333333 0.498741
2 N 0.333333 0.66... | 1.12 | #\#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-567290', u'point_... | La2 N2
1.0
4.132865 0.000000 0.000000
-2.066432 3.579166 0.000000
0.000000 0.000000 5.960067
La N
2 2
direct
0.333333 0.666667 0.998741 La
0.666667 0.333333 0.498741 La
0.333333 0.666667 0.411259 N
0.666667 0.333333 0.911259 N
| [[7.09316738, 7.99e-06, -0.00038647000000000003], [1.5040000000000002e-05, 7.09303473, 0.001517], [0.00038732, -0.00150797, 6.92254522]] | [[16.79535386, 8.199999999999997e-07, -0.009481990000000001], [7.870000000000001e-06, 16.78672965, 0.02064269], [-0.0087082, 0.01761772, 20.39664319]] | 2.65 | 7.04 | 17.99 | 1.255031 | false |
mp-560902 | MnF2 | 6 | 136 | 82.826401 | Full Formula (Mn2 F4)
Reduced Formula: MnF2
abc : 3.354588 4.968952 4.968952
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- -------- --------
0 Mn 0.5 0.5 0.5
1 Mn 0 0 0
2 F 0 0.694853 0.694853
3 F 0.5 0.805... | 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\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 2*5 4*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... | Mn2 F4
1.0
3.354588 0.000000 0.000000
0.000000 4.968952 0.000000
0.000000 0.000000 4.968952
Mn F
2 4
direct
0.500000 0.500000 0.500000 Mn
0.000000 0.000000 0.000000 Mn
0.000000 0.694853 0.694853 F
0.500000 0.805147 0.194853 F
0.000000 0.305147 0.305147 F
0.500000 0.194853 0.805147 F
| [[2.4239622, 7.452000000000001e-05, 6.0610000000000004e-05], [-8.113e-05, 2.3167874299999998, -0.00039517], [1.9390000000000002e-05, 0.00058001, 2.3173875]] | [[6.44055613, 0.0020446600000000002, 0.00132036], [0.00188901, 7.4566958, 0.01344158], [0.00127914, 0.01441676, 7.45912367]] | 1.53 | 2.35 | 7.12 | 0.85248 | false |
mp-22894 | AgI | 4 | 186 | 146.311553 | Full Formula (Ag2 I2)
Reduced Formula: AgI
abc : 4.710585 4.710585 7.613745
angles: 90.000000 90.000000 119.999996
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Ag 0.333333 0.666667 0.000219
1 Ag 0.666667 0.333333 0.500219
2 I 0.333333 0.66... | 1.4 | #\#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 = 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-22894', u'point_g... | Ag2 I2
1.0
4.710585 0.000000 0.000000
-2.355292 4.079486 0.000000
0.000000 0.000000 7.613745
Ag I
2 2
direct
0.333333 0.666667 0.000219 Ag
0.666667 0.333333 0.500219 Ag
0.333333 0.666667 0.379681 I
0.666667 0.333333 0.879681 I
| [[4.97423164, -6e-07, 7.773e-05], [5.29e-06, 4.97420789, -0.00017946], [-7.209e-05, 0.00019284, 4.94785982]] | [[7.04163766, 0.00030435, 0.00360539], [0.00031024000000000004, 7.041300529999999, -0.010255470000000001], [0.0034555700000000003, -0.00988317, 7.398925289999999]] | 2.23 | 4.97 | 7.16 | 0.854913 | false |
mp-1747 | K2Te | 3 | 225 | 139.467818 | Full Formula (K2 Te1)
Reduced Formula: K2Te
abc : 5.820983 5.820983 5.820983
angles: 60.000005 60.000004 60.000004
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 K 0.25 0.25 0.25
1 K 0.75 0.75 0.75
2 Te 0 0 0 | 2.14 | #\#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 = 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-1747', u'point_gr... | K2 Te1
1.0
5.041119 0.000000 2.910491
1.680373 4.752813 2.910491
0.000000 0.000000 5.820983
K Te
2 1
direct
0.250000 0.250000 0.250000 K
0.750000 0.750000 0.750000 K
0.000000 0.000000 0.000000 Te
| [[3.47487635, -0.00015064, -0.00011096000000000001], [-0.00015103, 3.47491652, 0.00017554000000000002], [-0.00010451, 0.00017761, 3.47495636]] | [[6.21204137, 0.00042317999999900004, -0.00010815], [0.000422789999999, 6.21936736, 0.00015584], [-0.00010169999999999999, 0.00015791, 6.227013980000001]] | 1.86 | 3.47 | 6.22 | 0.79379 | false |
mp-971 | K2O | 3 | 225 | 68.268901 | Full Formula (K2 O1)
Reduced Formula: K2O
abc : 4.587534 4.587534 4.587534
angles: 60.000001 60.000000 60.000001
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 K 0.75 0.75 0.75
1 K 0.25 0.25 0.25
2 O 0 0 0 | 1.71 | #\#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 = 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-971', u'point_gro... | K2 O1
1.0
3.972921 0.000000 2.293767
1.324307 3.745706 2.293767
0.000000 0.000000 4.587534
K O
2 1
direct
0.750000 0.750000 0.750000 K
0.250000 0.250000 0.250000 K
0.000000 0.000000 0.000000 O
| [[3.1819309, 0.00017463, 4.5980000000000004e-05], [0.00017262, 3.18189117, 0.0002115], [4.487e-05, 0.00021071, 3.18180677]] | [[9.24902808, 0.0034223699999990005, 0.00099949], [0.00342036, 9.2315294, 0.0007400600000000001], [0.000998379999999, 0.00073927, 9.24179414]] | 1.78 | 3.18 | 9.24 | 0.965672 | false |
mp-1500 | BaS | 2 | 225 | 67.309588 | Full Formula (Ba1 S1)
Reduced Formula: BaS
abc : 4.565944 4.565944 4.565945
angles: 60.000003 60.000003 59.999998
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ba 0 0 0
1 S 0.5 0.5 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 = 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-1500', u'point_gr... | Ba1 S1
1.0
3.954224 0.000000 2.282972
1.318075 3.728078 2.282972
0.000000 0.000000 4.565945
Ba S
1 1
direct
0.000000 0.000000 0.000000 Ba
0.500000 0.500000 0.500000 S
| [[4.80586842, -4.3799999999999996e-06, 8.4e-07], [-5.34e-06, 4.8058769, 5.2e-07], [9.1e-07, 5.3e-07, 4.80586688]] | [[14.953870760000001, 0.00043241, -3.427e-05], [0.00043145, 14.952956620000002, -3.485e-05], [-3.4200000000000005e-05, -3.4840000000000005e-05, 14.95230974]] | 2.19 | 4.81 | 14.95 | 1.174641 | false |
mp-2784 | Na2Te | 3 | 225 | 98.59723 | Full Formula (Na2 Te1)
Reduced Formula: Na2Te
abc : 5.185532 5.185531 5.185531
angles: 59.999994 59.999998 59.999995
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Na 0.25 0.25 0.25
1 Na 0.75 0.75 0.75
2 Te 0 0 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 = 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-2784', u'point_gr... | Na2 Te1
1.0
4.490802 0.000000 2.592766
1.496934 4.233968 2.592766
0.000000 0.000000 5.185531
Na Te
2 1
direct
0.250000 0.250000 0.250000 Na
0.750000 0.750000 0.750000 Na
0.000000 0.000000 0.000000 Te
| [[4.32264356, 7.599999999999999e-07, -0.00022981], [2.033e-05, 4.32254339, -0.00024934], [-0.0002681, -0.00016218, 4.3224396]] | [[7.88553518, -0.00016973999999900002, -0.0006693900000000001], [-0.00015017, 7.88495525, -0.00062042], [-0.00070768, -0.00053326, 7.88428045]] | 2.08 | 4.32 | 7.88 | 0.896526 | false |
mp-2693 | SnSe | 2 | 225 | 55.784572 | Full Formula (Sn1 Se1)
Reduced Formula: SnSe
abc : 4.288872 4.288872 4.288871
angles: 59.999999 59.999999 59.999994
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Sn 0 0 0
1 Se 0.5 0.5 0.5 | 0.12 | #\#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-2693', u'point_gr... | Sn1 Se1
1.0
3.714272 0.000000 2.144436
1.238091 3.501849 2.144436
0.000000 0.000000 4.288871
Sn Se
1 1
direct
0.000000 0.000000 0.000000 Sn
0.500000 0.500000 0.500000 Se
| [[45.70345721, -0.00014686, -1.679e-05], [-0.00012219, 45.70271889, 0.00012527], [-1.161e-05, 0.00013083, 45.70306778]] | [[45.70345721, -0.00014686, -1.679e-05], [-0.00012219, 45.70271889, 0.00012527], [-1.161e-05, 0.00013083, 45.70306778]] | 6.76 | 45.7 | 45.7 | 1.659916 | true |
mp-1672 | CaS | 2 | 225 | 46.695124 | Full Formula (Ca1 S1)
Reduced Formula: CaS
abc : 4.041992 4.041992 4.041993
angles: 60.000003 60.000002 59.999998
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ca 0 0 0
1 S 0.5 0.5 0.5 | 2.38 | #\#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 = 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-1672', u'point_gr... | Ca1 S1
1.0
3.500468 0.000000 2.020996
1.166823 3.300273 2.020996
0.000000 0.000000 4.041993
Ca S
1 1
direct
0.000000 0.000000 0.000000 Ca
0.500000 0.500000 0.500000 S
| [[4.98832393, 3.2599999999999997e-06, 1.514e-05], [2.89e-06, 4.98835679, 2.239e-05], [1.513e-05, 2.2370000000000004e-05, 4.98832503]] | [[12.09049261, 0.000290789999999, 2.1730000000000004e-05], [0.00029042, 12.09114705, 3.6270000000000003e-05], [2.1720000000000002e-05, 3.625e-05, 12.09323797]] | 2.23 | 4.99 | 12.09 | 1.082426 | false |
mp-2530 | Li2Te | 3 | 225 | 69.537895 | Full Formula (Li2 Te1)
Reduced Formula: Li2Te
abc : 4.615785 4.615784 4.615784
angles: 60.000001 60.000005 60.000003
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.25 0.25 0.25
1 Li 0.75 0.75 0.75
2 Te 0 0 0 | 2.5 | #\#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 = 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-2530', u'point_gr... | Li2 Te1
1.0
3.997387 0.000000 2.307892
1.332462 3.768772 2.307892
0.000000 0.000000 4.615784
Li Te
2 1
direct
0.250000 0.250000 0.250000 Li
0.750000 0.750000 0.750000 Li
0.000000 0.000000 0.000000 Te
| [[4.96759206, 3.433e-05, -1.184e-05], [3.4460000000000005e-05, 4.9674863, -6.86e-06], [-1.178e-05, -6.7699999999999996e-06, 4.96706816]] | [[8.419476580000001, -0.00043652000000000003, -0.00015602999999900002], [-0.00043639, 8.42111164, -0.00010389999999999999], [-0.000155969999999, -0.00010381000000000001, 8.423226679999999]] | 2.23 | 4.97 | 8.42 | 0.925312 | false |
mp-1186 | ZrS2 | 3 | 164 | 77.996609 | Full Formula (Zr1 S2)
Reduced Formula: ZrS2
abc : 3.690920 3.690920 6.611133
angles: 90.000000 90.000000 120.000004
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Zr 0 0 0
1 S 0.666667 0.333333 0.779608
2 S 0.333333 0.666667 ... | 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 = 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-1186', u'point_gr... | Zr1 S2
1.0
3.690920 0.000000 0.000000
-1.845460 3.196430 0.000000
0.000000 0.000000 6.611133
Zr S
1 2
direct
0.000000 0.000000 0.000000 Zr
0.666667 0.333333 0.779608 S
0.333333 0.666667 0.220392 S
| [[10.2209554, -6.45e-06, 8.4e-07], [-6.45e-06, 10.2209242, 1.8740000000000004e-05], [-5.599999999999999e-07, 1.6720000000000003e-05, 3.69529195]] | [[51.837548330000004, 0.00062292, -2.5110000000000002e-05], [0.00062292, 51.82793578, 8.471000000000001e-05], [-2.651e-05, 8.269000000000001e-05, 4.034869]] | 2.84 | 8.05 | 35.9 | 1.555094 | false |
mp-8426 | K2Se | 3 | 225 | 116.69869 | Full Formula (K2 Se1)
Reduced Formula: K2Se
abc : 5.485216 5.485215 5.485215
angles: 59.999994 59.999998 59.999998
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 K 0.75 0.75 0.75
1 K 0.25 0.25 0.25
2 Se 0 0 0 | 2.09 | #\#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\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-8426', u'point_gr... | K2 Se1
1.0
4.750336 0.000000 2.742608
1.583445 4.478659 2.742608
0.000000 0.000000 5.485215
K Se
2 1
direct
0.750000 0.750000 0.750000 K
0.250000 0.250000 0.250000 K
0.000000 0.000000 0.000000 Se
| [[3.29629517, -8.047000000000001e-05, -4.8070000000000006e-05], [-8.124000000000002e-05, 3.29682151, -6.453000000000001e-05], [-4.7010000000000006e-05, -6.458000000000001e-05, 3.296047]] | [[6.37357643, -0.000100519999999, -7.504e-05], [-0.00010129, 6.37663581, -0.00017501], [-7.397999999999999e-05, -0.00017506, 6.374785190000001]] | 1.82 | 3.3 | 6.37 | 0.804139 | false |
mp-568264 | SiSe2 | 6 | 72 | 213.795474 | Full Formula (Si2 Se4)
Reduced Formula: SiSe2
abc : 5.931490 6.609208 7.032643
angles: 118.027483 114.942661 90.000002
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.75 0 0
1 Si 0.25 0 0
2 Se 0.111765 0.304428 0.223... | 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 = 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-568264', u'point_g... | Si2 Se4
1.0
5.274933 0.000000 -2.712500
-1.593253 5.616346 -3.098360
0.278477 0.066673 7.026811
Si Se
2 4
direct
0.750000 0.000000 0.000000 Si
0.250000 0.000000 0.000000 Si
0.111765 0.304428 0.223529 Se
0.888235 0.695572 0.776471 Se
0.388235 0.080899 0.776471 Se
0.611765 0.919101 0.223529 Se
| [[4.75907337, 0.04020311, -0.78559769], [0.04021021, 3.14413735, 0.07817748000000001], [-0.78559515, 0.0781851, 3.63536649]] | [[6.90337995, 0.03916548, -1.8300523800000001], [0.039172580000000005, 3.25951405, 0.076099859999999], [-1.83004984, 0.076107479999999, 4.28551142]] | 1.96 | 3.85 | 4.82 | 0.683047 | false |
mp-1315 | MgS | 2 | 225 | 35.743489 | Full Formula (Mg1 S1)
Reduced Formula: MgS
abc : 3.697464 3.697464 3.697464
angles: 60.000002 60.000002 60.000002
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Mg 0 0 0
1 S 0.5 0.5 0.5 | 2.76 | #\#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-1315', u'point_gr... | Mg1 S1
1.0
3.202098 0.000000 1.848732
1.067366 3.018967 1.848732
0.000000 0.000000 3.697464
Mg S
1 1
direct
0.000000 0.000000 0.000000 Mg
0.500000 0.500000 0.500000 S
| [[5.4004948200000005, -6.626e-05, -1.5680000000000002e-05], [-6.615000000000001e-05, 5.40056639, -2.39e-06], [-1.5670000000000004e-05, -2.39e-06, 5.40027351]] | [[16.01618817, 0.000940069999999, 0.0018529400000000002], [0.00094018, 16.01512836, 0.0013895300000000001], [0.0018529500000000001, 0.0013895300000000001, 16.01954082]] | 2.32 | 5.4 | 16.02 | 1.204663 | false |
mp-567259 | CdI2 | 3 | 164 | 119.460934 | Full Formula (Cd1 I2)
Reduced Formula: CdI2
abc : 4.346905 4.346906 7.300202
angles: 90.000000 90.000000 120.000000
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0 0 0
1 I 0.333333 0.666667 0.235079
2 I 0.666667 0.333333 ... | 2.42 | #\#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 = 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-567259', u'point_... | Cd1 I2
1.0
4.346905 0.000000 0.000000
-2.173453 3.764531 0.000000
0.000000 0.000000 7.300202
Cd I
1 2
direct
0.000000 0.000000 0.000000 Cd
0.333333 0.666667 0.235079 I
0.666667 0.333333 0.764921 I
| [[5.17304401, -3.6e-07, -4.206000000000001e-05], [-5.4e-07, 5.17302397, 0.00014871], [-4.18e-05, 0.00014849, 3.8485565900000003]] | [[13.77879143, 2.286e-05, -9.321000000000002e-05], [2.268e-05, 13.779291910000001, 0.00033713], [-9.295000000000002e-05, 0.00033691, 4.53381691]] | 2.18 | 4.73 | 10.7 | 1.029384 | false |
mp-27934 | CdBr2 | 6 | 186 | 204.883255 | Full Formula (Cd2 Br4)
Reduced Formula: CdBr2
abc : 4.073838 4.073838 14.255037
angles: 90.000000 90.000000 120.000001
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0.666667 0.333333 0.874968
1 Cd 0.333333 0.666667 0.374968
2 Br 0 0... | 2.94 | #\#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-27934', u'point_g... | Cd2 Br4
1.0
4.073838 0.000000 0.000000
-2.036919 3.528047 0.000000
0.000000 0.000000 14.255037
Cd Br
2 4
direct
0.666667 0.333333 0.874968 Cd
0.333333 0.666667 0.374968 Cd
0.000000 0.000000 0.765004 Br
0.000000 0.000000 0.265004 Br
0.333333 0.666667 0.985028 Br
0.666667 0.333333 0.485028 Br
| [[3.90330214, -3.23e-06, 0.00025562], [-7.16e-06, 3.90329896, 0.00045517], [0.00030679, 6.854e-05, 2.80330762]] | [[9.58861025, -3.0399999999999997e-06, 7.499000000000003e-05], [-6.969999999999999e-06, 9.58846071, 0.00074259], [0.000126159999999, 0.00035596, 3.26375378]] | 1.88 | 3.54 | 7.48 | 0.873902 | true |
mp-2114 | YN | 2 | 225 | 29.757546 | Full Formula (Y1 N1)
Reduced Formula: YN
abc : 3.478330 3.478329 3.478329
angles: 59.999995 59.999999 60.000001
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Y 0 0 0
1 N 0.5 0.5 0.5 | 0.15 | #\#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 = 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-2114', u'point_gr... | Y1 N1
1.0
3.012322 0.000000 1.739165
1.004107 2.840044 1.739165
0.000000 0.000000 3.478329
Y N
1 1
direct
0.000000 0.000000 0.000000 Y
0.500000 0.500000 0.500000 N
| [[15.42769449, -4.509999999999999e-06, -2.9e-07], [-6.59e-06, 15.42770768, 2.08e-06], [-2.7999999999999997e-07, 2.0699999999999997e-06, 15.42771962]] | [[120.15317099999999, 0.00788891, -7.21e-06], [0.007886830000000001, 119.94785381999999, 0.00022628], [-7.2e-06, 0.00022627000000000001, 119.92227050000001]] | 3.93 | 15.43 | 120.01 | 2.079217 | false |
mp-8177 | HgF2 | 3 | 225 | 45.157794 | Full Formula (Hg1 F2)
Reduced Formula: HgF2
abc : 3.997139 3.997139 3.997139
angles: 60.000005 60.000007 59.999998
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Hg 0 0 0
1 F 0.75 0.75 0.75
2 F 0.25 0.25 0.25 | 0.97 | #\#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-8177', u'point_gr... | Hg1 F2
1.0
3.461624 0.000000 1.998569
1.153875 3.263650 1.998569
0.000000 0.000000 3.997139
Hg F
1 2
direct
0.000000 0.000000 0.000000 Hg
0.750000 0.750000 0.750000 F
0.250000 0.250000 0.250000 F
| [[3.84038696, -8.599999999999999e-07, 1.2099999999999998e-06], [-6.04e-06, 3.84037597, 9.99e-06], [-2.2e-07, 2.6499999999999996e-06, 3.84039625]] | [[12.367659249999999, -0.0007958899999990001, -0.0005022900000000001], [-0.00080107, 12.34717014, -0.0004127], [-0.00050372, -0.00042004, 12.367104939999999]] | 1.96 | 3.84 | 12.36 | 1.092018 | false |
mp-2097 | SnO | 4 | 129 | 75.285452 | Full Formula (Sn2 O2)
Reduced Formula: SnO
abc : 3.870595 3.870595 5.025226
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- ---- ---- --------
0 Sn 0.75 0.75 0.231255
1 Sn 0.25 0.25 0.768745
2 O 0.25 0.75 0
3 O 0.75 0.25 0 | 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 = 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-2097', u'point_gr... | Sn2 O2
1.0
3.870595 0.000000 0.000000
0.000000 3.870595 0.000000
0.000000 0.000000 5.025226
Sn O
2 2
direct
0.750000 0.750000 0.231255 Sn
0.250000 0.250000 0.768745 Sn
0.250000 0.750000 0.000000 O
0.750000 0.250000 0.000000 O
| [[7.51378111, -0.00030891, -9.213e-05], [-0.00035615, 7.5126342600000005, -0.00026503000000000003], [-0.00023737, -0.0002958, 6.83819934]] | [[22.04481164, -0.0005240900000000001, 0.00108994], [-0.00057133, 22.02689179, 0.00107827], [0.0009446999999990001, 0.0010475, 12.11909103]] | 2.7 | 7.29 | 18.73 | 1.272538 | false |
mp-604884 | BN | 4 | 187 | 38.728965 | Full Formula (B2 N2)
Reduced Formula: BN
abc : 2.512979 2.512980 7.081536
angles: 90.000000 90.000000 120.000006
Sites (4)
# SP a b c
--- ---- -------- -------- ---
0 B 0 0 0
1 B 0.333333 0.666667 0.5
2 N 0.333333 0.666667 0
3 N 0.666... | 4.42 | #\#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 = 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': 187, u'material_id': u'mp-604884', u'point_... | B2 N2
1.0
2.512979 0.000000 0.000000
-1.256490 2.176304 0.000000
0.000000 0.000000 7.081536
B N
2 2
direct
0.000000 0.000000 0.000000 B
0.333333 0.666667 0.500000 B
0.333333 0.666667 0.000000 N
0.666667 0.333333 0.500000 N
| [[4.55578284, -0.0011488800000000001, 1e-08], [0.0011547, 4.5557883, -1e-08], [0.0, 0.0, 2.42080216]] | [[6.2703519100000005, -0.00124198, 2.5e-07], [0.0010616, 6.269889549999999, 8e-08], [2.4e-07, 9e-08, 2.70597592]] | 1.96 | 3.84 | 5.08 | 0.705864 | false |
mp-617 | PtO2 | 3 | 164 | 40.992206 | Full Formula (Pt1 O2)
Reduced Formula: PtO2
abc : 3.164121 3.164121 4.727859
angles: 90.000000 90.000000 119.999994
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Pt 0 0 0
1 O 0.666667 0.333333 0.799544
2 O 0.333333 0.666667 ... | 1.6 | #\#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 = 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-617', u'point_gro... | Pt1 O2
1.0
3.164121 0.000000 0.000000
-1.582060 2.740209 0.000000
0.000000 0.000000 4.727859
Pt O
1 2
direct
0.000000 0.000000 0.000000 Pt
0.666667 0.333333 0.799544 O
0.333333 0.666667 0.200456 O
| [[9.75022129, 6.12e-06, -1.802e-05], [3.0499999999999996e-06, 9.75031103, 0.00015045], [-3.4e-07, 0.00012953000000000002, 2.82810962]] | [[12.49180783, 3.8820000000000004e-05, -1.8160000000000002e-05], [3.575e-05, 12.49525032, 0.00017073000000000001], [-4.8e-07, 0.00014980999999900002, 2.89071591]] | 2.73 | 7.44 | 9.29 | 0.968016 | false |
mp-1022 | K2S | 3 | 225 | 103.98199 | Full Formula (K2 S1)
Reduced Formula: K2S
abc : 5.278263 5.278263 5.278263
angles: 59.999996 59.999996 60.000001
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 K 0.75 0.75 0.75
1 K 0.25 0.25 0.25
2 S 0 0 0 | 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 = 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-1022', u'point_gr... | K2 S1
1.0
4.571110 0.000000 2.639132
1.523703 4.309684 2.639132
0.000000 0.000000 5.278263
K S
2 1
direct
0.750000 0.750000 0.750000 K
0.250000 0.250000 0.250000 K
0.000000 0.000000 0.000000 S
| [[3.09530189, 3.559e-05, -0.00013417], [3.046e-05, 3.09557496, -0.00016957], [-0.00013551, -0.00016973000000000002, 3.09619683]] | [[6.35983519, 0.00029439, -0.00029593], [0.00028926, 6.3591175799999995, -0.00045867], [-0.00029727000000000003, -0.000458829999999, 6.365162059999999]] | 1.76 | 3.1 | 6.36 | 0.803457 | false |
mp-422 | BeS | 2 | 216 | 28.955808 | Full Formula (Be1 S1)
Reduced Formula: BeS
abc : 3.446806 3.446807 3.446806
angles: 60.000005 60.000004 60.000009
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Be 0 0 0
1 S 0.25 0.25 0.25 | 3.14 | #\#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 = 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-422', u'point_gro... | Be1 S1
1.0
2.985022 0.000000 1.723403
0.995007 2.814306 1.723403
0.000000 0.000000 3.446806
Be S
1 1
direct
0.000000 0.000000 0.000000 Be
0.250000 0.250000 0.250000 S
| [[5.25736131, 9.94e-06, 7.675000000000001e-05], [-1.4220000000000001e-05, 5.25736558, 5.3710000000000006e-05], [-8.345000000000001e-05, -5.889000000000001e-05, 5.25734777]] | [[7.25667403, -0.00164499, 0.0021856700000000002], [-0.001669149999999, 7.25681, 0.00190178], [0.002025469999999, 0.00178918, 7.25845503]] | 2.29 | 5.26 | 7.26 | 0.860937 | false |
mp-23205 | MgI2 | 3 | 164 | 118.643077 | Full Formula (Mg1 I2)
Reduced Formula: MgI2
abc : 4.209498 4.209498 7.731276
angles: 90.000000 90.000000 120.000001
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0 0 0
1 I 0.333333 0.666667 0.216461
2 I 0.666667 0.333333 ... | 3.62 | #\#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 = 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-23205', u'point_g... | Mg1 I2
1.0
4.209498 0.000000 0.000000
-2.104749 3.645532 0.000000
0.000000 0.000000 7.731276
Mg I
1 2
direct
0.000000 0.000000 0.000000 Mg
0.333333 0.666667 0.216461 I
0.666667 0.333333 0.783539 I
| [[3.99590667, -1.8e-07, -4.3799999999999996e-06], [-2e-07, 3.99590172, -1.53e-06], [-2.5499999999999997e-06, 1.6e-07, 3.02819794]] | [[8.34760708, -0.00014523, -3.7170000000000005e-05], [-0.00014525, 8.34705198, 7.518000000000001e-05], [-3.5340000000000004e-05, 7.687000000000001e-05, 3.45707024]] | 1.92 | 3.67 | 6.72 | 0.827369 | false |
mp-22867 | RbBr | 2 | 225 | 86.780511 | Full Formula (Rb1 Br1)
Reduced Formula: RbBr
abc : 4.969496 4.969496 4.969497
angles: 60.000003 60.000001 60.000002
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Rb 0 0 0
1 Br 0.5 0.5 0.5 | 4.19 | #\#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 = 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-22867', u'point_g... | Rb1 Br1
1.0
4.303710 0.000000 2.484748
1.434570 4.057577 2.484748
0.000000 0.000000 4.969497
Rb Br
1 1
direct
0.000000 0.000000 0.000000 Rb
0.500000 0.500000 0.500000 Br
| [[2.4526134600000002, 1.2070000000000001e-05, -6.06e-06], [1.168e-05, 2.4527045100000002, -3.6020000000000004e-05], [-6.009999999999999e-06, -3.603e-05, 2.45262664]] | [[5.689134859999999, 0.00057551, -3.834e-05], [0.00057512, 5.68892961, -9.274000000000001e-05], [-3.829000000000001e-05, -9.275e-05, 5.6883332499999995]] | 1.57 | 2.45 | 5.69 | 0.755112 | false |
mp-22877 | VCl2 | 3 | 164 | 70.422756 | Full Formula (V1 Cl2)
Reduced Formula: VCl2
abc : 3.655328 3.655328 6.085968
angles: 90.000000 90.000000 119.999999
Sites (3)
# SP a b c
--- ---- -------- -------- -------
0 V 0 0 0
1 Cl 0.666667 0.333333 0.78101
2 Cl 0.333333 0.666667 0.2... | 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 = 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': 3, u'space_group': 164, u'material_id': u'mp-22877', u'poi... | V1 Cl2
1.0
3.655328 0.000000 0.000000
-1.827664 3.165607 0.000000
0.000000 0.000000 6.085968
V Cl
1 2
direct
0.000000 0.000000 0.000000 V
0.666667 0.333333 0.781010 Cl
0.333333 0.666667 0.218990 Cl
| [[4.46755327, -2.0699999999999997e-06, 1.8e-07], [-2.27e-06, 4.4675588, 0.00050311], [-1.08e-06, 0.00050632, 2.82317118]] | [[6.2153223099999995, -3.1320000000000005e-05, -2.25e-06], [-3.1519999999999996e-05, 6.21541549, 0.00076362], [-3.5099999999999994e-06, 0.00076683, 3.10152217]] | 1.98 | 3.92 | 5.18 | 0.71433 | false |
mp-648 | Na2S | 3 | 225 | 70.933841 | Full Formula (Na2 S1)
Reduced Formula: Na2S
abc : 4.646466 4.646466 4.646467
angles: 60.000002 60.000003 60.000005
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Na 0.25 0.25 0.25
1 Na 0.75 0.75 0.75
2 S 0 0 0 | 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 = 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-648', u'point_gro... | Na2 S1
1.0
4.023958 0.000000 2.323233
1.341319 3.793824 2.323233
0.000000 0.000000 4.646467
Na S
2 1
direct
0.250000 0.250000 0.250000 Na
0.750000 0.750000 0.750000 Na
0.000000 0.000000 0.000000 S
| [[3.51458234, -0.0003453, -0.01177791], [-0.00032543000000000003, 3.49779271, 0.00044392], [-0.01183005, 0.00030404, 3.50620465]] | [[7.04383209, -0.00015538, -0.01135885], [-0.00013550999999900002, 7.02658276, 0.00077069], [-0.011410990000000001, 0.00063081, 7.03727315]] | 1.87 | 3.51 | 7.04 | 0.847573 | false |
mp-570259 | MgCl2 | 3 | 164 | 75.113632 | Full Formula (Mg1 Cl2)
Reduced Formula: MgCl2
abc : 3.676831 3.676831 6.415652
angles: 90.000000 90.000000 119.999994
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0 0 0
1 Cl 0.333333 0.666667 0.213751
2 Cl 0.666667 0.333333... | 5.57 | #\#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 = 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-570259', u'point_... | Mg1 Cl2
1.0
3.676831 0.000000 0.000000
-1.838415 3.184229 0.000000
0.000000 0.000000 6.415652
Mg Cl
1 2
direct
0.000000 0.000000 0.000000 Mg
0.333333 0.666667 0.213751 Cl
0.666667 0.333333 0.786249 Cl
| [[2.7676541, 7e-08, -3.6099999999999997e-06], [1.2e-07, 2.7676556100000003, -8e-06], [-2.48e-06, -8.82e-06, 2.37002345]] | [[6.36423358, 0.00018648000000000002, -3.0799999999999997e-06], [0.00018653, 6.36446469, 7.860000000000001e-06], [-1.95e-06, 7.0399999999999995e-06, 2.9394538199999998]] | 1.62 | 2.64 | 5.22 | 0.717671 | false |
mp-762 | PtS2 | 3 | 164 | 69.383291 | Full Formula (Pt1 S2)
Reduced Formula: PtS2
abc : 3.580074 3.580074 6.250867
angles: 90.000000 90.000000 120.000000
Sites (3)
# SP a b c
--- ---- -------- -------- -------
0 Pt 0 0 0
1 S 0.666667 0.333333 0.80348
2 S 0.333333 0.666667 0.1... | 1.54 | #\#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 = 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-762', u'point_gro... | Pt1 S2
1.0
3.580074 0.000000 0.000000
-1.790037 3.100435 0.000000
0.000000 0.000000 6.250867
Pt S
1 2
direct
0.000000 0.000000 0.000000 Pt
0.666667 0.333333 0.803480 S
0.333333 0.666667 0.196520 S
| [[13.23942832, 1.9920000000000002e-05, -6.07e-06], [9.92e-06, 13.23941905, -4.354000000000001e-05], [2.74e-06, -4.765e-05, 3.94968414]] | [[14.36786477, 5.87e-06, -6.11e-06], [-4.1299999999999986e-06, 14.3677875, -4.47e-05], [2.7e-06, -4.881000000000001e-05, 3.94977491]] | 3.18 | 10.14 | 10.9 | 1.037426 | false |
mp-1105 | BaO2 | 3 | 139 | 52.146887 | Full Formula (Ba1 O2)
Reduced Formula: BaO2
abc : 3.865935 3.865935 4.432480
angles: 115.854781 115.854778 90.000007
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Ba 0 0 0
1 O 0.392337 0.392337 0.784673
2 O 0.607663 0.607663 ... | 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 = 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': 139, u'material_id': u'mp-1105', u'point_gr... | Ba1 O2
1.0
3.474640 0.000000 -1.694795
-0.826656 3.374872 -1.694795
0.011326 0.014435 4.432442
Ba O
1 2
direct
0.000000 0.000000 0.000000 Ba
0.392337 0.392337 0.784673 O
0.607663 0.607663 0.215327 O
| [[3.4895931, 0.03024965, 0.04866562], [0.03024958, 3.50440722, 0.06202134], [0.04866532, 0.06202104, 3.5656261000000002]] | [[17.189276369999998, -0.06911924, -0.10926175], [-0.06911931, 17.15583201, -0.138972579999999], [-0.10926205000000001, -0.13897288, 16.971095860000002]] | 1.88 | 3.52 | 17.11 | 1.23325 | false |
mp-2352 | Na2O | 3 | 225 | 43.788548 | Full Formula (Na2 O1)
Reduced Formula: Na2O
abc : 3.956324 3.956324 3.956324
angles: 59.999999 59.999999 60.000004
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Na 0.75 0.75 0.75
1 Na 0.25 0.25 0.25
2 O 0 0 0 | 1.87 | #\#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 = 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-2352', u'point_gr... | Na2 O1
1.0
3.426277 0.000000 1.978162
1.142092 3.230325 1.978162
0.000000 0.000000 3.956324
Na O
2 1
direct
0.750000 0.750000 0.750000 Na
0.250000 0.250000 0.250000 Na
0.000000 0.000000 0.000000 O
| [[3.27059534, -0.00671862, -0.00179405], [-0.00672656, 3.27578699, -0.00108824], [-0.00179186, -0.00109095, 3.26861763]] | [[7.567086909999999, -0.007509669999999, -0.0031846799999990004], [-0.00751761, 7.56976437, -0.00399925], [-0.0031824899999990004, -0.00400196, 7.57233257]] | 1.81 | 3.27 | 7.57 | 0.879096 | false |
mp-1115 | PtSe2 | 3 | 164 | 74.946345 | Full Formula (Pt1 Se2)
Reduced Formula: PtSe2
abc : 3.761025 3.761025 6.117971
angles: 90.000000 90.000000 119.999995
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Pt 0 0 0
1 Se 0.666667 0.333333 0.786417
2 Se 0.333333 0.666667... | 0.83 | #\#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 = 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-1115', u'point_gr... | Pt1 Se2
1.0
3.761025 0.000000 0.000000
-1.880512 3.257143 0.000000
0.000000 0.000000 6.117971
Pt Se
1 2
direct
0.000000 0.000000 0.000000 Pt
0.666667 0.333333 0.786417 Se
0.333333 0.666667 0.213583 Se
| [[19.00548809, 2.8400000000000003e-05, -0.00010398], [5.542e-05, 19.00557708, 0.00017313], [3.943000000000001e-05, 0.00014417, 7.83291965]] | [[20.08121526, 4.7770000000000005e-05, -0.00010133000000000001], [7.479000000000002e-05, 20.08121478, 0.00016715], [4.2080000000000004e-05, 0.00013819, 7.83484525]] | 3.91 | 15.28 | 16 | 1.20412 | false |
mp-1569 | Be2C | 3 | 225 | 20.263752 | Full Formula (Be2 C1)
Reduced Formula: Be2C
abc : 3.060166 3.060166 3.060166
angles: 60.000000 59.999995 59.999995
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Be 0.25 0.25 0.25
1 Be 0.75 0.75 0.75
2 C 0 0 0 | 1.17 | #\#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-1569', u'point_gr... | Be2 C1
1.0
2.650181 0.000000 1.530083
0.883394 2.498615 1.530083
0.000000 0.000000 3.060166
Be C
2 1
direct
0.250000 0.250000 0.250000 Be
0.750000 0.750000 0.750000 Be
0.000000 0.000000 0.000000 C
| [[6.99857439, -1.1410000000000001e-05, -2.35e-06], [-1.127e-05, 6.99863939, -3.2999999999999997e-06], [-2.35e-06, -3.28e-06, 6.99862121]] | [[14.92222296, -8.229e-05, -0.00041844999999900005], [-8.215e-05, 14.92167061, -0.00027827], [-0.00041844999999900005, -0.000278249999999, 14.921178009999998]] | 2.65 | 7 | 14.92 | 1.173769 | false |
mp-28306 | MnBr2 | 3 | 164 | 93.208362 | Full Formula (Mn1 Br2)
Reduced Formula: MnBr2
abc : 3.897963 3.897963 7.083515
angles: 90.000000 90.000000 119.999993
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Mn 0 0 0
1 Br 0.333333 0.666667 0.212041
2 Br 0.666667 0.333333... | 1.6 | #\#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 = 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': 3, u'space_group': 164, u'material_id': u'mp-28306', u'poi... | Mn1 Br2
1.0
3.897963 0.000000 0.000000
-1.948981 3.375735 0.000000
0.000000 0.000000 7.083515
Mn Br
1 2
direct
0.000000 0.000000 0.000000 Mn
0.333333 0.666667 0.212041 Br
0.666667 0.333333 0.787959 Br
| [[4.10134394, 4.2999999999999996e-07, 3.2050000000000007e-05], [1.04e-06, 4.10135043, 0.00028296], [3.665e-05, 0.00029599, 2.78104219]] | [[10.555963429999998, 0.00092617, 4.7430000000000005e-05], [0.00092678, 11.08446024, 0.00032358], [5.203000000000001e-05, 0.00033661, 3.134150769999999]] | 1.91 | 3.66 | 8.26 | 0.91698 | false |
mp-2286 | Li2Se | 3 | 225 | 54.535575 | Full Formula (Li2 Se1)
Reduced Formula: Li2Se
abc : 4.256621 4.256620 4.256621
angles: 60.000004 60.000006 59.999997
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.25 0.25 0.25
1 Li 0.75 0.75 0.75
2 Se 0 0 0 | 2.97 | #\#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-2286', u'point_gr... | Li2 Se1
1.0
3.686342 0.000000 2.128310
1.228781 3.475516 2.128310
0.000000 0.000000 4.256621
Li Se
2 1
direct
0.250000 0.250000 0.250000 Li
0.750000 0.750000 0.750000 Li
0.000000 0.000000 0.000000 Se
| [[4.32498641, -8.96e-06, -1.85e-06], [-6.82e-06, 4.32499848, 5.699999999999999e-07], [-2.64e-06, -1.9699999999999998e-06, 4.32499603]] | [[7.8439030800000005, 0.00013394, 0.00020593], [0.00013608, 7.8437303, 0.00014713], [0.00020514, 0.00014459, 7.84344059]] | 2.08 | 4.32 | 7.84 | 0.894316 | false |
mp-23209 | SrCl2 | 3 | 225 | 87.497269 | Full Formula (Sr1 Cl2)
Reduced Formula: SrCl2
abc : 4.983141 4.983140 4.983141
angles: 60.000002 60.000007 60.000000
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Sr 0 0 0
1 Cl 0.75 0.75 0.75
2 Cl 0.25 0.25 0.25 | 5.23 | #\#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 = 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-23209', u'point_g... | Sr1 Cl2
1.0
4.315527 0.000000 2.491570
1.438509 4.068717 2.491570
0.000000 0.000000 4.983141
Sr Cl
1 2
direct
0.000000 0.000000 0.000000 Sr
0.750000 0.750000 0.750000 Cl
0.250000 0.250000 0.250000 Cl
| [[2.87944275, 1.2570000000000002e-05, 6.7e-06], [1.254e-05, 2.87943961, 7.049999999999999e-06], [5.91e-06, 5.24e-06, 2.87945136]] | [[8.47786213, -0.0008799, -5.063e-05], [-0.00087993, 8.4799021, -3.3740000000000006e-05], [-5.1420000000000006e-05, -3.5550000000000004e-05, 8.47355856]] | 1.7 | 2.88 | 8.48 | 0.928396 | false |
mp-1285 | PtO2 | 6 | 58 | 67.038111 | Full Formula (Pt2 O4)
Reduced Formula: PtO2
abc : 3.191788 4.611381 4.554668
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- -------- -------
0 Pt 0 0 0
1 Pt 0.5 0.5 0.5
2 O 0 0.740835 0.63761
3 O 0 0.259165... | 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 = 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-1285', u'point_gro... | Pt2 O4
1.0
3.191788 0.000000 0.000000
0.000000 4.611381 0.000000
0.000000 0.000000 4.554668
Pt O
2 4
direct
0.000000 0.000000 0.000000 Pt
0.500000 0.500000 0.500000 Pt
0.000000 0.740835 0.637610 O
0.000000 0.259165 0.362390 O
0.500000 0.240835 0.862390 O
0.500000 0.759165 0.137610 O
| [[21.446321179999998, 4.1200000000000005e-05, -7.499999999999999e-06], [-9.781000000000001e-05, 20.26112453, 0.00385491], [-5.99e-06, 0.00341763, 22.29775173]] | [[22.51347562, 9.107000000000002e-05, -1.9290000000000003e-05], [-4.794000000000001e-05, 21.37528902, 0.00566952], [-1.7780000000000003e-05, 0.00523224, 23.422962060000003]] | 4.62 | 21.34 | 22.44 | 1.351023 | false |
mp-241 | CdF2 | 3 | 225 | 41.425175 | Full Formula (Cd1 F2)
Reduced Formula: CdF2
abc : 3.883826 3.883826 3.883826
angles: 60.000002 60.000000 60.000002
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Cd 0 0 0
1 F 0.75 0.75 0.75
2 F 0.25 0.25 0.25 | 2.9 | #\#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-241', u'point_gro... | Cd1 F2
1.0
3.363492 0.000000 1.941913
1.121164 3.171131 1.941913
0.000000 0.000000 3.883826
Cd F
1 2
direct
0.000000 0.000000 0.000000 Cd
0.750000 0.750000 0.750000 F
0.250000 0.250000 0.250000 F
| [[2.80335139, -7.37e-06, -4.769999999999999e-06], [-7.16e-06, 2.80335532, -5.23e-06], [-7.769999999999998e-06, -7e-06, 2.8033271600000003]] | [[9.0235134, -0.00014366000000000002, 8.784000000000001e-05], [-0.00014345000000000002, 9.0229444, -6.19e-06], [8.484000000000001e-05, -7.96e-06, 9.02398955]] | 1.67 | 2.8 | 9.02 | 0.955207 | false |
mp-2251 | Li3N | 4 | 191 | 44.882567 | Full Formula (Li3 N1)
Reduced Formula: Li3N
abc : 3.650690 3.650690 3.888635
angles: 90.000000 90.000000 120.000002
Sites (4)
# SP a b c
--- ---- -------- -------- ---
0 Li 0 0 0.5
1 Li 0.333333 0.666667 0
2 Li 0.666667 0.333333 0
3 N 0 ... | 0.98 | #\#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': 191, u'material_id': u'mp-2251', u'point_gr... | Li3 N1
1.0
3.650690 0.000000 0.000000
-1.825345 3.161590 0.000000
0.000000 0.000000 3.888635
Li N
3 1
direct
0.000000 0.000000 0.500000 Li
0.333333 0.666667 0.000000 Li
0.666667 0.333333 0.000000 Li
0.000000 0.000000 0.000000 N
| [[6.16061593, 1.2e-07, 0.0], [1.5e-07, 6.16061044, -1.7000000000000001e-07], [-1e-08, -1.7000000000000001e-07, 5.68363051]] | [[12.580218769999998, 0.00038673, 1.8e-06], [0.00038676, 12.5800448, 1.46e-06], [1.79e-06, 1.46e-06, 6.9195646700000015]] | 2.45 | 6 | 10.69 | 1.028978 | true |
mp-984 | BN | 4 | 194 | 42.132602 | Full Formula (B2 N2)
Reduced Formula: BN
abc : 2.512428 2.512428 7.707265
angles: 90.000000 90.000000 119.999994
Sites (4)
# SP a b c
--- ---- -------- -------- ----
0 B 0.333333 0.666667 0.25
1 B 0.666667 0.333333 0.75
2 N 0.333333 0.666667 0.75
3 N ... | 4.48 | #\#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 = 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': 194, u'material_id': u'mp-984', u'point_gro... | B2 N2
1.0
2.512428 0.000000 0.000000
-1.256214 2.175827 0.000000
0.000000 0.000000 7.707265
B N
2 2
direct
0.333333 0.666667 0.250000 B
0.666667 0.333333 0.750000 B
0.333333 0.666667 0.750000 N
0.666667 0.333333 0.250000 N
| [[4.26095313, 9.94e-06, 6.000000000000001e-08], [1.0990000000000002e-05, 4.26096572, -4e-07], [-7e-08, 3.4e-07, 2.18221958]] | [[5.82817956, -1.6210000000000002e-05, -1.6099999999999998e-06], [-1.5159999999999992e-05, 5.828295339999999, 1.0600000000000002e-05], [-1.7399999999999999e-06, 1.134e-05, 2.37474925]] | 1.89 | 3.57 | 4.68 | 0.670246 | false |
mp-1266 | Na2Se | 3 | 225 | 80.477702 | Full Formula (Na2 Se1)
Reduced Formula: Na2Se
abc : 4.846150 4.846150 4.846150
angles: 60.000001 60.000000 60.000001
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Na 0.75 0.75 0.75
1 Na 0.25 0.25 0.25
2 Se 0 0 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 = 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-1266', u'point_gr... | Na2 Se1
1.0
4.196889 0.000000 2.423075
1.398963 3.956865 2.423075
0.000000 0.000000 4.846150
Na Se
2 1
direct
0.750000 0.750000 0.750000 Na
0.250000 0.250000 0.250000 Na
0.000000 0.000000 0.000000 Se
| [[3.99007134, -0.00030185, -0.06485433], [-0.00056317, 3.91898218, -0.00025458], [-0.06452705, -0.00016776, 3.97205254]] | [[7.551415690000001, -0.00014539000000000002, -0.06415209], [-0.00040671, 7.47861355, 0.000178049999999], [-0.06382481, 0.00026486999999900004, 7.53308359]] | 1.99 | 3.96 | 7.52 | 0.876218 | false |
mp-570538 | NaN3 | 4 | 12 | 60.196344 | Full Formula (Na1 N3)
Reduced Formula: NaN3
abc : 3.673775 3.673775 5.408604
angles: 73.503363 73.503367 60.849531
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Na 0 0 0
1 N 0.592454 0.592454 0.270436
2 N 0.407546 0.407546 ... | 3.94 | #\#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': 12, u'material_id': u'mp-570538', u'point_g... | Na1 N3
1.0
3.535460 -0.000692 0.998573
1.578101 3.163712 0.998573
0.068451 0.042341 5.408005
Na N
1 3
direct
0.000000 0.000000 0.000000 Na
0.592454 0.592454 0.270436 N
0.407546 0.407546 0.729564 N
0.500000 0.500000 0.500000 N
| [[2.06363753, 0.12075309000000001, -0.44671746], [0.12075319, 1.94308719, -0.27629456], [-0.44671717, -0.27629424, 2.95438701]] | [[4.38704133, 0.18040133, -1.03040403], [0.18040143, 4.200131049999999, -0.6374274600000001], [-1.03040374, -0.63742714, 6.90487555]] | 1.52 | 2.32 | 5.16 | 0.71265 | false |
mp-2659 | LiN3 | 4 | 12 | 45.417313 | Full Formula (Li1 N3)
Reduced Formula: LiN3
abc : 3.300365 3.300365 4.988583
angles: 75.186787 75.186787 61.079102
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Li 0 0 0
1 N 0.605811 0.605811 0.256707
2 N 0.394189 0.394189 ... | 3.64 | #\#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 = 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': 12, u'material_id': u'mp-2659', u'point_gro... | Li1 N3
1.0
3.196313 -0.001792 0.822186
1.438130 2.854506 0.822186
0.033786 0.020797 4.988425
Li N
1 3
direct
0.000000 0.000000 0.000000 Li
0.605811 0.605811 0.256707 N
0.394189 0.394189 0.743293 N
0.500000 0.500000 0.500000 N
| [[2.41767393, 0.1867894, -0.62848839], [0.18678911, 2.22912759, -0.38679577], [-0.62849339, -0.38680015, 3.6410426300000003]] | [[7.993848829999999, -0.60794094, -1.52062149], [-0.60794123, 8.57576852, -0.9388979], [-1.5206264900000002, -0.93890228, 13.4371373]] | 1.66 | 2.76 | 10 | 1 | false |
mp-8062 | SiC | 2 | 216 | 21.000591 | Full Formula (Si1 C1)
Reduced Formula: SiC
abc : 3.096817 3.096816 3.096817
angles: 60.000004 60.000006 60.000001
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Si 0.25 0.25 0.25
1 C 0 0 0 | 1.37 | #\#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': 216, u'material_id': u'mp-8062', u'point_gr... | Si1 C1
1.0
2.681922 0.000000 1.548408
0.893974 2.528540 1.548408
0.000000 0.000000 3.096817
Si C
1 1
direct
0.250000 0.250000 0.250000 Si
0.000000 0.000000 0.000000 C
| [[6.99942497, -1.1160000000000002e-05, -0.00027376], [1.4140000000000002e-05, 6.99942031, -0.00019345], [0.00027252, 0.0001929, 6.99942488]] | [[10.35776183, 0.00039928999999900005, 0.0017078100000000001], [0.000424589999999, 10.35919337, 0.0018713599999990002], [0.0022540900000000003, 0.00225771, 10.35738641]] | 2.65 | 7 | 10.36 | 1.01536 | false |
mp-1778 | BeO | 2 | 216 | 13.980548 | Full Formula (Be1 O1)
Reduced Formula: BeO
abc : 2.704040 2.704040 2.704040
angles: 59.999995 59.999996 59.999997
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Be 0 0 0
1 O 0.25 0.25 0.25 | 6.85 | #\#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 = 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-1778', u'point_gr... | Be1 O1
1.0
2.341767 0.000000 1.352020
0.780589 2.207839 1.352020
0.000000 0.000000 2.704040
Be O
1 1
direct
0.000000 0.000000 0.000000 Be
0.250000 0.250000 0.250000 O
| [[3.10919667, 1.7399999999999999e-06, 3.1490000000000005e-05], [-1.1499999999999998e-06, 3.10919652, 2.2320000000000003e-05], [-3.087000000000001e-05, -2.1890000000000002e-05, 3.10919756]] | [[7.20348186, -0.00012088000000000001, -0.00252723], [-0.00012377000000000002, 7.20216201, -0.00162753], [-0.00258959, -0.0016717400000000001, 7.20307059]] | 1.76 | 3.11 | 7.2 | 0.857332 | false |
mp-13150 | BN | 2 | 160 | 20.00208 | Full Formula (B1 N1)
Reduced Formula: BN
abc : 3.937866 3.937866 3.937866
angles: 37.194478 37.194487 37.194485
Sites (2)
# SP a b c
--- ---- -------- -------- --------
0 B 0.999586 0.999586 0.999586
1 N 0.332847 0.332847 0.332847 | 4.39 | #\#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': 160, u'material_id': u'mp-13150', u'point_g... | B1 N1
1.0
2.594853 0.178534 2.956629
1.234018 2.289614 2.956629
0.276962 0.178534 3.924055
B N
1 1
direct
0.999586 0.999586 0.999586 B
0.332847 0.332847 0.332847 N
| [[4.14124633, -0.19128057, -0.7097134700000001], [-0.19084186, 4.31448133, -0.45767808], [-0.7105811999999999, -0.45786499, 2.73617605]] | [[5.587325420000001, -0.31822236000000004, -1.18174759], [-0.31778365000000003, 5.8757250800000005, -0.76195477], [-1.18261532, -0.76214168, 3.24775799]] | 1.93 | 3.73 | 4.9 | 0.690196 | false |
mp-830 | GaN | 2 | 216 | 23.480481 | Full Formula (Ga1 N1)
Reduced Formula: GaN
abc : 3.214208 3.214208 3.214208
angles: 60.000002 60.000002 60.000001
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Ga 0 0 0
1 N 0.25 0.25 0.25 | 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 = 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-830', u'point_gro... | Ga1 N1
1.0
2.783586 0.000000 1.607104
0.927862 2.624390 1.607104
0.000000 0.000000 3.214208
Ga N
1 1
direct
0.000000 0.000000 0.000000 Ga
0.250000 0.250000 0.250000 N
| [[6.08921003, -3.413000000000001e-05, 0.00037883000000000003], [-8.77e-05, 6.08926521, 0.00025582000000000003], [-0.00033503, -0.00021976, 6.08934894]] | [[10.97209904, 0.00033657, 0.00221709], [0.000283, 10.97157052, 0.00120509], [0.00150323, 0.0007295100000000001, 10.95005617]] | 2.47 | 6.09 | 10.96 | 1.039811 | false |
mp-1479 | BP | 2 | 216 | 23.499702 | Full Formula (B1 P1)
Reduced Formula: BP
abc : 3.215085 3.215085 3.215085
angles: 60.000008 60.000005 60.000006
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 B 0 0 0
1 P 0.25 0.25 0.25 | 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 = 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-1479', u'point_gr... | B1 P1
1.0
2.784345 0.000000 1.607542
0.928115 2.625106 1.607542
0.000000 0.000000 3.215085
B P
1 1
direct
0.000000 0.000000 0.000000 B
0.250000 0.250000 0.250000 P
| [[9.17534828, -2.9690000000000002e-05, -0.00029879], [3.677e-05, 9.17533888, -0.00021418], [0.00031147, 0.00021726000000000002, 9.17535237]] | [[9.27084397, 0.00025069000000000003, 0.002297489999999], [0.00031715, 9.27211919, 0.000162559999999], [0.002907749999999, 0.0005939999999990001, 9.273250280000001]] | 3.03 | 9.18 | 9.27 | 0.96708 | false |
mp-22925 | AgI | 2 | 216 | 73.219581 | Full Formula (Ag1 I1)
Reduced Formula: AgI
abc : 4.695848 4.695848 4.695849
angles: 60.000002 60.000002 59.999997
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Ag 0 0 0
1 I 0.25 0.25 0.25 | 1.37 | #\#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': 216, u'material_id': u'mp-22925', u'point_g... | Ag1 I1
1.0
4.066724 0.000000 2.347924
1.355575 3.834144 2.347924
0.000000 0.000000 4.695849
Ag I
1 1
direct
0.000000 0.000000 0.000000 Ag
0.250000 0.250000 0.250000 I
| [[5.02258892, 5.908000000000001e-05, 0.0003393], [3.6e-06, 5.02252843, 0.00022945], [-0.0003615, -0.00022121, 5.02256952]] | [[7.324262549999999, 0.00070997, 0.00140243], [0.00065449, 7.324297380000001, 0.00144811], [0.00070163, 0.00099745, 7.32508004]] | 2.24 | 5.02 | 7.32 | 0.864511 | false |
mp-2646 | Mg3Sb2 | 5 | 164 | 133.47418 | Full Formula (Mg3 Sb2)
Reduced Formula: Mg3Sb2
abc : 4.600743 4.600743 7.281330
angles: 90.000000 90.000000 120.000007
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0 0 0
1 Mg 0.333333 0.666667 0.368325
2 Mg 0.666667 0.33333... | 0.22 | #\#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 = 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': 164, u'material_id': u'mp-2646', u'point_gr... | Mg3 Sb2
1.0
4.600743 0.000000 0.000000
-2.300372 3.984360 0.000000
0.000000 0.000000 7.281330
Mg Sb
3 2
direct
0.000000 0.000000 0.000000 Mg
0.333333 0.666667 0.368325 Mg
0.666667 0.333333 0.631675 Mg
0.333333 0.666667 0.774749 Sb
0.666667 0.333333 0.225251 Sb
| [[13.98286764, 6.667e-05, 0.00045758], [7.785000000000001e-05, 13.98341856, 0.00055179], [0.00040574000000000003, 0.00050559, 16.4381424]] | [[31.57198031, -0.01483751, 3.6000000000000014e-05], [-0.014826329999999001, 31.55605246, 0.0010708999999999998], [-1.5840000000000035e-05, 0.0010247, 34.011362219999995]] | 3.85 | 14.8 | 32.38 | 1.510277 | false |
mp-13033 | MgTe | 2 | 216 | 69.05666 | Full Formula (Mg1 Te1)
Reduced Formula: MgTe
abc : 4.605112 4.605112 4.605112
angles: 59.999998 60.000000 60.000002
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Mg 0 0 0
1 Te 0.25 0.25 0.25 | 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 = 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-13033', u'point_g... | Mg1 Te1
1.0
3.988144 0.000000 2.302556
1.329381 3.760058 2.302556
0.000000 0.000000 4.605112
Mg Te
1 1
direct
0.000000 0.000000 0.000000 Mg
0.250000 0.250000 0.250000 Te
| [[5.50305527, 3.561e-05, 0.00033091], [-1.7800000000000002e-05, 5.50307772, 0.00022709], [-0.00032674, -0.00022389, 5.50310092]] | [[7.97647441, 6.159e-05, 0.00180196], [8.18e-06, 7.975963890000001, 0.0004945700000000001], [0.00114431, 4.3590000000000015e-05, 7.97797029]] | 2.35 | 5.5 | 7.98 | 0.902003 | false |
mp-760 | FeSe2 | 6 | 58 | 100.133223 | Full Formula (Fe2 Se4)
Reduced Formula: FeSe2
abc : 3.600591 4.808820 5.783169
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 Se 0 0.218251 0.367196
3 Se 0 0.7... | 0.36 | #\#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 = 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-760', u'point_... | Fe2 Se4
1.0
3.600591 0.000000 0.000000
0.000000 4.808820 0.000000
0.000000 0.000000 5.783169
Fe Se
2 4
direct
0.000000 0.000000 0.000000 Fe
0.500000 0.500000 0.500000 Fe
0.000000 0.218251 0.367196 Se
0.000000 0.781749 0.632804 Se
0.500000 0.718251 0.132804 Se
0.500000 0.281749 0.867196 Se
| [[23.81039, 1.95e-06, -5.639999999999999e-06], [-4.16e-06, 29.65331536, 0.00013522], [4e-07, 0.0005094300000000001, 26.63942654]] | [[28.620467050000002, -2.3290000000000002e-05, 0.00019804], [-2.9400000000000003e-05, 43.20100061, 0.0017226], [0.00020408, 0.00209681, 38.681731]] | 5.17 | 26.7 | 36.83 | 1.566202 | false |
mp-1522 | FeS2 | 6 | 58 | 81.421069 | Full Formula (Fe2 S4)
Reduced Formula: FeS2
abc : 3.390309 4.438316 5.411022
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- -------- -------
0 Fe 0.5 0.5 0.5
1 Fe 0 0 0
2 S 0.5 0.293999 0.87533
3 S 0.5 0.706001... | 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 = 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-1522', u'point... | Fe2 S4
1.0
3.390309 0.000000 0.000000
0.000000 4.438316 0.000000
0.000000 0.000000 5.411022
Fe S
2 4
direct
0.500000 0.500000 0.500000 Fe
0.000000 0.000000 0.000000 Fe
0.500000 0.293999 0.875330 S
0.500000 0.706001 0.124670 S
0.000000 0.206001 0.375330 S
0.000000 0.793999 0.624670 S
| [[19.50285217, -7.67e-06, -1.6240000000000004e-05], [1.17e-05, 22.60238579, 0.00016974], [1.7860000000000002e-05, 0.00018286, 21.07436539]] | [[23.226930290000002, -1.17e-05, 0.00019652], [7.67e-06, 30.05109137, -0.00071674], [0.00023061999999900002, -0.0007036200000000001, 29.17553677]] | 4.59 | 21.06 | 27.48 | 1.439017 | false |
mp-12779 | CdTe | 4 | 186 | 145.822682 | Full Formula (Cd2 Te2)
Reduced Formula: CdTe
abc : 4.684303 4.684302 7.673695
angles: 90.000000 90.000000 119.999997
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0.333333 0.666667 9.2e-05
1 Cd 0.666667 0.333333 0.500092
2 Te 0.333333 0.6... | 0.62 | #\#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 = 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-12779', u'point_g... | Cd2 Te2
1.0
4.684303 0.000000 0.000000
-2.342151 4.056725 0.000000
0.000000 0.000000 7.673695
Cd Te
2 2
direct
0.333333 0.666667 0.000092 Cd
0.666667 0.333333 0.500092 Cd
0.333333 0.666667 0.374908 Te
0.666667 0.333333 0.874908 Te
| [[9.14474887, -3.291e-05, -0.00079416], [-3.437e-05, 9.14529656, -0.00109989], [0.00076336, 0.00118177, 9.0112267]] | [[12.30877635, 1.6589999999999992e-05, -0.00815611], [1.512999999999999e-05, 12.31055894, 0.01564355], [-0.0065985900000000005, 0.017925209999999, 12.686614859999999]] | 3.02 | 9.1 | 12.44 | 1.09482 | false |
mp-559798 | NiF2 | 6 | 136 | 68.977863 | Full Formula (Ni2 F4)
Reduced Formula: NiF2
abc : 3.120903 4.701265 4.701265
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- -------- --------
0 Ni 0.5 0.5 0.5
1 Ni 0 0 0
2 F 0 0.696021 0.696021
3 F 0.5 0.803... | 4.8 | #\#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\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 2*5 4*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 6.2 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\nL... | Ni2 F4
1.0
3.120903 0.000000 0.000000
0.000000 4.701265 0.000000
0.000000 0.000000 4.701265
Ni F
2 4
direct
0.500000 0.500000 0.500000 Ni
0.000000 0.000000 0.000000 Ni
0.000000 0.696021 0.696021 F
0.500000 0.803979 0.196021 F
0.000000 0.303979 0.303979 F
0.500000 0.196021 0.803979 F
| [[2.59761082, 1.735e-05, 4.1120000000000006e-05], [-8.289999999999999e-06, 2.46528002, 0.00172934], [2.251e-05, 0.00247712, 2.4653152]] | [[4.92855197, 0.00032624, 0.00011924], [0.0003006, 5.341608, 0.00656461], [0.00010063, 0.00731239, 5.341669270000001]] | 1.58 | 2.51 | 5.2 | 0.716003 | false |
mp-7991 | BN | 4 | 194 | 43.67738 | Full Formula (B2 N2)
Reduced Formula: BN
abc : 2.511976 2.511976 7.992727
angles: 90.000000 90.000000 120.000000
Sites (4)
# SP a b c
--- ---- -------- -------- ----
0 B 0.666667 0.333333 0.75
1 B 0.333333 0.666667 0.25
2 N 0 0 0.75
3 N ... | 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 = 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': 194, u'material_id': u'mp-7991', u'point_gr... | B2 N2
1.0
2.511976 0.000000 0.000000
-1.255988 2.175435 0.000000
0.000000 0.000000 7.992727
B N
2 2
direct
0.666667 0.333333 0.750000 B
0.333333 0.666667 0.250000 B
0.000000 0.000000 0.750000 N
0.000000 0.000000 0.250000 N
| [[4.15898168, -4.91e-06, 6e-07], [-5.33e-06, 4.15897691, -4e-08], [-5.599999999999999e-07, 8e-08, 2.06641272]] | [[5.6697068999999995, 0.00014363, -1.4570000000000001e-05], [0.00014321, 5.669476749999999, 1.3e-06], [-1.573e-05, 1.42e-06, 2.22194388]] | 1.86 | 3.46 | 4.52 | 0.655138 | false |
mp-1602 | SiS2 | 6 | 72 | 189.620987 | Full Formula (Si2 S4)
Reduced Formula: SiS2
abc : 5.585152 6.214268 6.877593
angles: 116.857708 113.956299 90.000003
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.75 0 0
1 Si 0.25 0 0
2 S 0.894547 0.708947 0.78909... | 3.07 | #\#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-1602', u'point_gro... | Si2 S4
1.0
4.990471 0.000000 -2.507813
-1.405211 5.368712 -2.796326
0.326715 0.067038 6.869501
Si S
2 4
direct
0.750000 0.000000 0.000000 Si
0.250000 0.000000 0.000000 Si
0.894547 0.708947 0.789095 S
0.105453 0.291053 0.210905 S
0.605453 0.919852 0.210905 S
0.394547 0.080148 0.789095 S
| [[3.81892619, 0.01588695, -0.57409474], [0.015870350000000002, 2.63662843, 0.0315197], [-0.57409427, 0.031559870000000004, 2.96500894]] | [[5.73265696, 0.01587672, -1.4700098700000002], [0.015860120000000002, 2.76740764, 0.03150657], [-1.4700094, 0.031546740000000004, 3.54641225]] | 1.77 | 3.14 | 4.02 | 0.604226 | false |
mp-22903 | RbI | 2 | 225 | 104.957099 | Full Formula (Rb1 I1)
Reduced Formula: RbI
abc : 5.294711 5.294712 5.294711
angles: 59.999997 59.999994 60.000003
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Rb 0 0 0
1 I 0.5 0.5 0.5 | 3.78 | #\#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-22903', u'point_g... | Rb1 I1
1.0
4.585354 0.000000 2.647356
1.528451 4.323114 2.647356
0.000000 0.000000 5.294711
Rb I
1 1
direct
0.000000 0.000000 0.000000 Rb
0.500000 0.500000 0.500000 I
| [[2.70862925, -1.6570000000000002e-05, -9e-08], [-1.666e-05, 2.70866555, -5.9e-07], [-6.000000000000001e-08, -5.699999999999999e-07, 2.70864416]] | [[5.69053856, 0.0006354700000000001, -1.736e-05], [0.0006353800000000001, 5.68739132, 1.652e-05], [-1.7330000000000002e-05, 1.654e-05, 5.68676456]] | 1.65 | 2.71 | 5.69 | 0.755112 | false |
mp-2815 | MoS2 | 6 | 194 | 131.151054 | Full Formula (Mo2 S4)
Reduced Formula: MoS2
abc : 3.190316 3.190315 14.879004
angles: 90.000000 90.000000 120.000006
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Mo 0.666667 0.333333 0.75
1 Mo 0.333333 0.666667 0.25
2 S 0.333333 0.666667 0... | 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 = 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': 194, u'material_id': u'mp-2815', u'poin... | Mo2 S4
1.0
3.190316 0.000000 0.000000
-1.595158 2.762894 0.000000
0.000000 0.000000 14.879004
Mo S
2 4
direct
0.666667 0.333333 0.750000 Mo
0.333333 0.666667 0.250000 Mo
0.333333 0.666667 0.855174 S
0.666667 0.333333 0.355174 S
0.333333 0.666667 0.644826 S
0.666667 0.333333 0.144826 S
| [[12.62835527, -3.8499999999999996e-06, -0.0011931700000000001], [6.0480000000000004e-05, 12.62822913, -0.00149058], [-0.00103631, -0.00128952, 3.2671537]] | [[12.99379532, -0.01598119, -0.001141039999999], [-0.015916859999999002, 13.00700153, -0.00142984], [-0.000984179999999, -0.001228779999999, 3.27242012]] | 3.08 | 9.51 | 9.76 | 0.98945 | true |
mp-1153 | Li2S | 3 | 225 | 46.820714 | Full Formula (Li2 S1)
Reduced Formula: Li2S
abc : 4.045614 4.045613 4.045613
angles: 59.999993 59.999996 59.999994
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.25 0.25 0.25
1 Li 0.75 0.75 0.75
2 S 0 0 0 | 3.39 | #\#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-1153', u'point_gr... | Li2 S1
1.0
3.503604 0.000000 2.022807
1.167868 3.303229 2.022807
0.000000 0.000000 4.045613
Li S
2 1
direct
0.250000 0.250000 0.250000 Li
0.750000 0.750000 0.750000 Li
0.000000 0.000000 0.000000 S
| [[3.86417785, -1.0850000000000001e-05, -2.22e-06], [-1.043e-05, 3.86420138, 1.2e-07], [-2.24e-06, 1.6e-07, 3.86413748]] | [[7.42236836, 0.00012768, 5.2260000000000004e-05], [0.0001281, 7.42151328, 2.0560000000000003e-05], [5.224000000000001e-05, 2.0600000000000003e-05, 7.42254038]] | 1.97 | 3.86 | 7.42 | 0.870404 | false |
mp-23295 | RbCl | 2 | 225 | 75.147918 | Full Formula (Rb1 Cl1)
Reduced Formula: RbCl
abc : 4.736716 4.736716 4.736716
angles: 59.999997 59.999998 59.999998
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Rb 0 0 0
1 Cl 0.5 0.5 0.5 | 4.84 | #\#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 = 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-23295', u'point_g... | Rb1 Cl1
1.0
4.102116 0.000000 2.368358
1.367372 3.867512 2.368358
0.000000 0.000000 4.736716
Rb Cl
1 1
direct
0.000000 0.000000 0.000000 Rb
0.500000 0.500000 0.500000 Cl
| [[2.2804469, 4.961000000000001e-05, -1.7840000000000002e-05], [4.9890000000000005e-05, 2.28062437, -8.963e-05], [-1.7820000000000002e-05, -8.961e-05, 2.28047494]] | [[5.64977277, 0.0007781499999990001, -3.1410000000000006e-05], [0.00077843, 5.65015282, -8.315e-05], [-3.138999999999999e-05, -8.313000000000001e-05, 5.6448421]] | 1.51 | 2.28 | 5.65 | 0.752048 | false |
mp-1415 | CaSe | 2 | 225 | 53.051374 | Full Formula (Ca1 Se1)
Reduced Formula: CaSe
abc : 4.217650 4.217650 4.217650
angles: 60.000002 60.000000 59.999998
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ca 0 0 0
1 Se 0.5 0.5 0.5 | 2.08 | #\#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 = 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-1415', u'point_gr... | Ca1 Se1
1.0
3.652592 0.000000 2.108825
1.217531 3.443697 2.108825
0.000000 0.000000 4.217650
Ca Se
1 1
direct
0.000000 0.000000 0.000000 Ca
0.500000 0.500000 0.500000 Se
| [[5.61695925, -4.929999999999999e-06, 1.55e-06], [-6.66e-06, 5.61698057, 9.72e-06], [1.5899999999999998e-06, 1.033e-05, 5.61698818]] | [[12.46769131, 0.00023453, 3.29e-06], [0.0002328, 12.475287, 1.8099999999999992e-06], [3.33e-06, 2.419999999999999e-06, 12.46778082]] | 2.37 | 5.62 | 12.47 | 1.095866 | false |
mp-827 | KN3 | 8 | 140 | 139.379529 | Full Formula (K2 N6)
Reduced Formula: KN3
abc : 5.687563 5.687562 5.687563
angles: 101.041166 113.843688 113.843695
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 K 0 0.75 0.75
1 K 0 0.25 0.25
2 N 0.5 0 0.5... | 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 = 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-827', u'point_gro... | K2 N6
1.0
5.211005 -0.035127 -2.278720
-2.971755 4.715952 -1.129971
-0.022135 0.035127 5.687411
K N
2 6
direct
0.000000 0.750000 0.750000 K
0.000000 0.250000 0.250000 K
0.500000 0.000000 0.500000 N
0.500000 0.500000 0.000000 N
0.770662 0.635331 0.135331 N
0.500000 0.135331 0.364669 N
0.500000 0.864669 0.635331 N
0.2293... | [[2.58575024, 0.18781149, 0.1802887], [0.18779917000000002, 2.40571658, -0.28597227000000003], [0.18026654, -0.28596003000000003, 2.42968811]] | [[6.37028665, 0.285439169999999, 0.27462056], [0.28542685, 6.09633331, -0.43531641], [0.27459839999999996, -0.43530417, 6.15647753]] | 1.57 | 2.47 | 6.21 | 0.793092 | false |
mp-2341 | Li3N | 8 | 194 | 69.86152 | Full Formula (Li6 N2)
Reduced Formula: Li3N
abc : 3.564525 3.564526 6.348980
angles: 90.000000 90.000000 120.000001
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... | 1.22 | #\#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': 194, u'material_id': u'mp-2341', u'point_gr... | Li6 N2
1.0
3.564525 0.000000 0.000000
-1.782263 3.086970 0.000000
0.000000 0.000000 6.348980
Li N
6 2
direct
0.000000 0.000000 0.250000 Li
0.000000 0.000000 0.750000 Li
0.333333 0.666667 0.576653 Li
0.666667 0.333333 0.076653 Li
0.666667 0.333333 0.423347 Li
0.333333 0.666667 0.923347 Li
0.333333 0.666667 0.250000 N
0.... | [[5.33314631, 2.265e-05, -0.00032409999999999996], [3.2330000000000004e-05, 5.33316355, 0.00010355], [0.00023298, -1.542e-05, 6.06583442]] | [[13.05318548, -0.00034754, -0.000419], [-0.00033786, 13.045691640000001, -0.0006403100000000001], [0.00013808, -0.0007592800000000001, 13.28755853]] | 2.36 | 5.58 | 13.13 | 1.118265 | false |
mp-23268 | NaI | 2 | 225 | 69.675095 | Full Formula (Na1 I1)
Reduced Formula: NaI
abc : 4.618818 4.618818 4.618818
angles: 60.000000 60.000002 59.999999
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Na 0 0 0
1 I 0.5 0.5 0.5 | 3.53 | #\#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-23268', u'point_g... | Na1 I1
1.0
4.000014 0.000000 2.309409
1.333338 3.771249 2.309409
0.000000 0.000000 4.618818
Na I
1 1
direct
0.000000 0.000000 0.000000 Na
0.500000 0.500000 0.500000 I
| [[3.33354061, -0.00091031, -0.00025914], [-0.00090947, 3.33296611, 0.00026686], [-0.00025821, 0.00026673, 3.33151811]] | [[8.36356745, -0.00017931000000000002, 0.0015498999999999999], [-0.00017847000000000002, 8.358108699999999, 0.00151695], [0.00155083, 0.001516819999999, 8.36214213]] | 1.83 | 3.33 | 8.36 | 0.922206 | false |
mp-2469 | CdS | 2 | 216 | 52.418217 | Full Formula (Cd1 S1)
Reduced Formula: CdS
abc : 4.200804 4.200804 4.200804
angles: 60.000000 60.000000 59.999996
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Cd 0 0 0
1 S 0.25 0.25 0.25 | 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 = 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-2469', u'point_gr... | Cd1 S1
1.0
3.638003 0.000000 2.100402
1.212668 3.429942 2.100402
0.000000 0.000000 4.200804
Cd S
1 1
direct
0.000000 0.000000 0.000000 Cd
0.250000 0.250000 0.250000 S
| [[6.22274855, 4.923e-05, 0.00039108000000000003], [-6.309000000000001e-05, 6.22274981, 0.00027665000000000003], [-0.00040905, -0.00028833, 6.22281913]] | [[10.48814109, -0.00014780000000000001, -0.00148182], [-0.000260119999999, 10.48754056, -0.0010211], [-0.00228195, -0.0015860800000000001, 10.497761950000001]] | 2.49 | 6.22 | 10.49 | 1.020775 | false |
mp-1087 | SrS | 2 | 225 | 55.731538 | Full Formula (Sr1 S1)
Reduced Formula: SrS
abc : 4.287512 4.287512 4.287512
angles: 60.000000 59.999998 60.000001
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Sr 0 0 0
1 S 0.5 0.5 0.5 | 2.5 | #\#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 = 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-1087', u'point_gr... | Sr1 S1
1.0
3.713094 0.000000 2.143756
1.237698 3.500739 2.143756
0.000000 0.000000 4.287512
Sr S
1 1
direct
0.000000 0.000000 0.000000 Sr
0.500000 0.500000 0.500000 S
| [[4.64553376, -1.047e-05, 7.5699999999999995e-06], [-1.0680000000000001e-05, 4.6455588, 4.26e-06], [7.5799999999999994e-06, 4.25e-06, 4.64554158]] | [[11.86946547, 0.00037173, 3.681e-05], [0.00037152, 11.868228819999999, 1.5960000000000003e-05], [3.682e-05, 1.595e-05, 11.86973345]] | 2.16 | 4.65 | 11.87 | 1.074451 | false |
mp-1986 | ZnO | 2 | 216 | 24.818437 | Full Formula (Zn1 O1)
Reduced Formula: ZnO
abc : 3.274135 3.274134 3.274134
angles: 59.999998 60.000007 60.000002
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Zn 0 0 0
1 O 0.25 0.25 0.25 | 0.63 | #\#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-1986', u'point_gr... | Zn1 O1
1.0
2.835484 -0.000000 1.637067
0.945161 2.673319 1.637067
0.000000 0.000000 3.274134
Zn O
1 1
direct
0.000000 0.000000 0.000000 Zn
0.250000 0.250000 0.250000 O
| [[6.00535559, -4.032e-05, 0.00019062000000000001], [2.31e-06, 6.00525058, 5.001000000000001e-05], [-3.0220000000000002e-05, -0.000106, 6.0052543]] | [[11.361742589999999, -0.00680253, 0.0194961], [-0.0067599, 11.33116706, 0.00235315], [0.01927526, 0.002197139999999, 11.354764620000001]] | 2.45 | 6.01 | 11.35 | 1.054996 | false |
mp-2667 | CsAu | 2 | 221 | 84.088751 | Full Formula (Cs1 Au1)
Reduced Formula: CsAu
abc : 4.381061 4.381061 4.381061
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Cs 0 0 0
1 Au 0.5 0.5 0.5 | 1.02 | #\#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': 221, u'material_id': u'mp-2667', u'point_gr... | Cs1 Au1
1.0
4.381061 0.000000 0.000000
0.000000 4.381061 0.000000
0.000000 0.000000 4.381061
Cs Au
1 1
direct
0.000000 0.000000 0.000000 Cs
0.500000 0.500000 0.500000 Au
| [[4.99052194, 1.51e-06, 1.3999999999999998e-07], [1.29e-06, 4.99053545, 8e-08], [-2e-08, 5.699999999999999e-07, 4.99052179]] | [[10.20540183, -5.410000000000001e-05, 5.3190000000000004e-05], [-5.431999999999999e-05, 10.20450618, 3.816e-05], [5.3030000000000006e-05, 3.8650000000000004e-05, 10.20576843]] | 2.23 | 4.99 | 10.21 | 1.009026 | false |
mp-2691 | CdSe | 2 | 216 | 59.952805 | Full Formula (Cd1 Se1)
Reduced Formula: CdSe
abc : 4.393138 4.393138 4.393138
angles: 60.000000 59.999999 59.999996
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Cd 0 0 0
1 Se 0.25 0.25 0.25 | 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 = 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-2691', u'point_gr... | Cd1 Se1
1.0
3.804569 0.000000 2.196569
1.268190 3.586982 2.196569
0.000000 0.000000 4.393138
Cd Se
1 1
direct
0.000000 0.000000 0.000000 Cd
0.250000 0.250000 0.250000 Se
| [[8.95608386, 6.619e-05, 0.0004368], [-0.00012299999999999998, 8.95607683, 0.00033105], [-0.00064581, -0.00042545, 8.95611063]] | [[12.93186377, 5.945000000000001e-05, -0.0012457], [-0.00012974000000000001, 12.93204592, -0.00150636], [-0.00232831, -0.0022628600000000002, 12.94003592]] | 2.99 | 8.96 | 12.93 | 1.111599 | false |
mp-23210 | MgCl2 | 3 | 166 | 76.929802 | Full Formula (Mg1 Cl2)
Reduced Formula: MgCl2
abc : 6.908080 6.908079 6.908079
angles: 30.859924 30.859928 30.859923
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0 0 0
1 Cl 0.263704 0.263704 0.263704
2 Cl 0.736296 0.736296... | 5.62 | #\#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 = 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': 166, u'material_id': u'mp-23210', u'point_g... | Mg1 Cl2
1.0
3.683754 0.100854 5.843060
1.763869 3.235580 5.843060
0.164671 0.100854 6.905380
Mg Cl
1 2
direct
0.000000 0.000000 0.000000 Mg
0.263704 0.263704 0.263704 Cl
0.736296 0.736296 0.736296 Cl
| [[2.69167614, -0.02090602, -0.11306502], [-0.02090565, 2.71300317, -0.06926791], [-0.11306079999999999, -0.06926729, 2.35119826]] | [[5.92609896, -0.16747585, -0.908160479999999], [-0.16747548, 6.096991539999999, -0.55618077], [-0.908156259999999, -0.55618015, 3.19069995]] | 1.61 | 2.59 | 5.07 | 0.705008 | false |
mp-13031 | MgSe | 2 | 216 | 54.013823 | Full Formula (Mg1 Se1)
Reduced Formula: MgSe
abc : 4.243002 4.243002 4.243003
angles: 60.000002 60.000003 60.000005
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Mg 0 0 0
1 Se 0.25 0.25 0.25 | 2.55 | #\#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-13031', u'point_g... | Mg1 Se1
1.0
3.674548 0.000000 2.121501
1.224849 3.464397 2.121501
0.000000 0.000000 4.243003
Mg Se
1 1
direct
0.000000 0.000000 0.000000 Mg
0.250000 0.250000 0.250000 Se
| [[4.65148975, 2.6300000000000002e-05, 0.00037483], [-2.3970000000000006e-05, 4.65147726, 0.00024794], [-0.00036994, -0.00024429, 4.65139277]] | [[7.23754926, 0.0008046500000000001, 0.0013185], [0.00075438, 7.23640008, 0.00114376], [0.0005737299999990001, 0.00065153, 7.24094027]] | 2.16 | 4.65 | 7.24 | 0.859739 | false |
mp-22916 | NaBr | 2 | 225 | 54.748527 | Full Formula (Na1 Br1)
Reduced Formula: NaBr
abc : 4.262154 4.262154 4.262154
angles: 59.999999 60.000002 59.999998
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Na 0 0 0
1 Br 0.5 0.5 0.5 | 4.09 | #\#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\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-22916', u'point_g... | Na1 Br1
1.0
3.691134 0.000000 2.131077
1.230378 3.480034 2.131077
0.000000 0.000000 4.262154
Na Br
1 1
direct
0.000000 0.000000 0.000000 Na
0.500000 0.500000 0.500000 Br
| [[2.8256003400000003, -0.00060403, -0.00018952000000000002], [-0.00060191, 2.82475007, 5.737000000000001e-05], [-0.00018917, 5.6300000000000006e-05, 2.82336138]] | [[7.3042620199999995, -0.0006037099999990001, -0.00238706], [-0.0006015899999990001, 7.291697559999999, -0.00145963], [-0.0023867100000000002, -0.001460699999999, 7.2984281499999994]] | 1.68 | 2.82 | 7.3 | 0.863323 | false |
mp-1519 | CaTe | 2 | 225 | 65.45087 | Full Formula (Ca1 Te1)
Reduced Formula: CaTe
abc : 4.523523 4.523523 4.523523
angles: 59.999995 59.999996 59.999992
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ca 0 0 0
1 Te 0.5 0.5 0.5 | 1.55 | #\#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-1519', u'point_gr... | Ca1 Te1
1.0
3.917486 0.000000 2.261762
1.305829 3.693441 2.261762
0.000000 0.000000 4.523523
Ca Te
1 1
direct
0.000000 0.000000 0.000000 Ca
0.500000 0.500000 0.500000 Te
| [[6.59232213, -3.6699999999999996e-06, 9.1e-07], [-2.8099999999999998e-06, 6.59229214, 6.74e-06], [1.26e-06, 6.019999999999999e-06, 6.59225717]] | [[12.96149976, 0.00024734000000000003, 5.721e-05], [0.0002482, 12.95624119, 5.3439999999999997e-05], [5.7560000000000005e-05, 5.2720000000000003e-05, 12.957212160000001]] | 2.57 | 6.59 | 12.96 | 1.112605 | false |
mp-8041 | Rb2S | 3 | 225 | 120.400479 | Full Formula (Rb2 S1)
Reduced Formula: Rb2S
abc : 5.542611 5.542611 5.542611
angles: 60.000005 60.000005 60.000003
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Rb 0.75 0.75 0.75
1 Rb 0.25 0.25 0.25
2 S 0 0 0 | 1.96 | #\#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 = 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-8041', u'point_gr... | Rb2 S1
1.0
4.800042 0.000000 2.771305
1.600014 4.525523 2.771305
0.000000 0.000000 5.542611
Rb S
2 1
direct
0.750000 0.750000 0.750000 Rb
0.250000 0.250000 0.250000 Rb
0.000000 0.000000 0.000000 S
| [[3.17747405, -0.00011892, -0.00023872000000000002], [-0.00011995, 3.17767041, -0.00022762], [-0.00023874, -0.00022755, 3.17789907]] | [[6.60865311, -0.00086951, -0.00043995], [-0.0008705399999990001, 6.61788986, -0.0004272], [-0.00043997000000000003, -0.00042713, 6.61559603]] | 1.78 | 3.18 | 6.61 | 0.820201 | false |
mp-22904 | CaCl2 | 6 | 136 | 175.099417 | Full Formula (Ca2 Cl4)
Reduced Formula: CaCl2
abc : 4.223217 6.439033 6.439033
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- -------- --------
0 Ca 0.5 0.5 0.5
1 Ca 0 0 0
2 Cl 0 0.695667 0.695667
3 Cl 0.5 0.8... | 5.35 | #\#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 = 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-22904', u'point_g... | Ca2 Cl4
1.0
4.223217 0.000000 0.000000
0.000000 6.439033 0.000000
0.000000 0.000000 6.439033
Ca Cl
2 4
direct
0.500000 0.500000 0.500000 Ca
0.000000 0.000000 0.000000 Ca
0.000000 0.695667 0.695667 Cl
0.500000 0.804333 0.195667 Cl
0.000000 0.304333 0.304333 Cl
0.500000 0.195667 0.804333 Cl
| [[2.80528831, -0.00013859, 1.3990000000000002e-05], [8.733e-05, 2.70523662, 0.0048592999999999996], [-6.659e-05, 0.00322253, 2.70503259]] | [[6.31649978, -0.00021042, 0.00105517], [1.5500000000000014e-05, 7.59330309, 0.01278665], [0.00097459, 0.011149880000000001, 7.57946692]] | 1.65 | 2.74 | 7.16 | 0.854913 | false |
mp-23714 | SrH2 | 12 | 62 | 179.449911 | Full Formula (Sr4 H8)
Reduced Formula: SrH2
abc : 3.861192 6.365033 7.301653
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Sr 0.25 0.760804 0.610745
1 Sr 0.75 0.239196 0.389255
2 Sr 0.25 0.260804 0.889255
3... | 3.15 | #\#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 = 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-23714', u'point_... | Sr4 H8
1.0
3.861192 0.000000 0.000000
0.000000 6.365033 0.000000
0.000000 0.000000 7.301653
Sr H
4 8
direct
0.250000 0.760804 0.610745 Sr
0.750000 0.239196 0.389255 Sr
0.250000 0.260804 0.889255 Sr
0.750000 0.739196 0.110745 Sr
0.250000 0.526351 0.321779 H
0.750000 0.473649 0.678221 H
0.250000 0.026351 0.178221 H
0.750... | [[3.98807319, -8.939999999999999e-06, -6.49e-06], [-2.375e-05, 4.06274355, 0.00011676], [-1.015e-05, -0.00018281, 4.17721536]] | [[11.9564742, -0.00037421, 8.100000000000006e-07], [-0.00038902, 12.27546122, 0.00290094], [-2.849999999999999e-06, 0.00260137, 12.49092294]] | 2.02 | 4.08 | 12.24 | 1.087781 | false |
mp-23713 | CaH2 | 12 | 62 | 142.71732 | Full Formula (Ca4 H8)
Reduced Formula: CaH2
abc : 3.571681 5.901373 6.770971
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Ca 0.25 0.739349 0.389699
1 Ca 0.75 0.260651 0.610301
2 Ca 0.25 0.239349 0.110301
3... | 3.03 | #\#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 = 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-23713', u'point_... | Ca4 H8
1.0
3.571681 0.000000 0.000000
0.000000 5.901373 0.000000
0.000000 0.000000 6.770971
Ca H
4 8
direct
0.250000 0.739349 0.389699 Ca
0.750000 0.260651 0.610301 Ca
0.250000 0.239349 0.110301 Ca
0.750000 0.760651 0.889699 Ca
0.250000 0.474145 0.822927 H
0.750000 0.525855 0.177073 H
0.250000 0.974145 0.677073 H
0.750... | [[4.33542324, -4.826000000000001e-05, -8.383e-05], [-0.00021596, 4.43853555, 0.00651525], [-0.0001204, 0.00174235, 4.58429801]] | [[11.13306102, -0.00032127, -0.00151998], [-0.00048897, 11.75825823, 0.01245859], [-0.0015565499999990002, 0.00768569, 11.86000057]] | 2.11 | 4.45 | 11.58 | 1.063709 | false |
mp-510557 | CsN3 | 8 | 140 | 184.052007 | Full Formula (Cs2 N6)
Reduced Formula: CsN3
abc : 6.266796 6.266797 6.266796
angles: 98.122291 115.426745 115.426746
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Cs 0 0.25 0.25
1 Cs 0 0.75 0.75
2 N 0.751468 0.625734 0... | 4.22 | #\#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': 140, u'material_id': u'mp-510557', u'point_... | Cs2 N6
1.0
5.663342 -0.012793 -2.683119
-3.392317 5.191720 -0.900539
-0.008359 0.012793 6.266777
Cs N
2 6
direct
0.000000 0.250000 0.250000 Cs
0.000000 0.750000 0.750000 Cs
0.751468 0.625734 0.125734 N
0.500000 0.125734 0.374266 N
0.500000 0.874266 0.625734 N
0.248532 0.374266 0.874266 N
0.500000 0.500000 0.000000 N
0.... | [[2.63050224, 0.14263405, 0.14703739999999998], [0.14263797, 2.50551444, -0.22509994], [0.14705183, -0.22508476, 2.49168961]] | [[7.03356476, 0.06479799, 0.05561494], [0.06480191, 6.976693529999999, -0.09594518999999901], [0.055629370000000004, -0.09593000999999901, 6.9850610799999995]] | 1.59 | 2.54 | 7 | 0.845098 | false |
mp-841 | Li2O2 | 8 | 194 | 67.479682 | Full Formula (Li4 O4)
Reduced Formula: Li2O2
abc : 3.180362 3.180362 7.703522
angles: 90.000000 90.000000 120.000003
Sites (8)
# SP a b c
--- ---- -------- -------- -------
0 Li 0 0 0
1 Li 0 0 0.5
2 Li 0.333333 0.666667 0.25
... | 1.97 | #\#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-841', u'point_gro... | Li4 O4
1.0
3.180362 0.000000 0.000000
-1.590181 2.754274 0.000000
0.000000 0.000000 7.703522
Li O
4 4
direct
0.000000 0.000000 0.000000 Li
0.000000 0.000000 0.500000 Li
0.333333 0.666667 0.250000 Li
0.666667 0.333333 0.750000 Li
0.333333 0.666667 0.649310 O
0.666667 0.333333 0.149310 O
0.666667 0.333333 0.350690 O
0.33... | [[2.7573585, -3.5e-07, 1.3320000000000001e-05], [-4.2e-07, 2.75735875, -4.7680000000000004e-05], [-1.542e-05, 5.302e-05, 3.96497178]] | [[7.46049768, -0.00056183, -0.00051835], [-0.0005618999999999999, 7.460919749999999, 0.00124083], [-0.0005470900000000001, 0.00134153, 12.431080510000001]] | 1.78 | 3.16 | 9.12 | 0.959995 | false |
mp-568619 | SiC | 10 | 156 | 104.887738 | Full Formula (Si5 C5)
Reduced Formula: SiC
abc : 3.093964 3.093964 12.652130
angles: 90.000000 90.000000 120.000004
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.666667 0.333333 0.399849
1 Si 0.666667 0.333333 0.800075
2 Si 0 0 ... | 1.75 | #\#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': 156, u'material_id': u'mp-568619', u'poin... | Si5 C5
1.0
3.093964 0.000000 0.000000
-1.546982 2.679451 0.000000
0.000000 0.000000 12.652130
Si C
5 5
direct
0.666667 0.333333 0.399849 Si
0.666667 0.333333 0.800075 Si
0.000000 0.000000 1.000076 Si
0.333333 0.666667 0.199960 Si
0.000000 0.000000 0.599864 Si
0.666667 0.333333 0.950276 C
0.333333 0.666667 0.349995 C
0.... | [[7.01365468, -2.864e-05, -4.016e-05], [7.157000000000001e-05, 7.01366312, 0.00010857], [5.025000000000001e-05, -0.00010345000000000001, 7.20867158]] | [[10.32682443, -0.00039848000000000005, -0.00152205], [-0.00029827, 10.33168524, -5.1860000000000015e-05], [-0.00143164, -0.00026388000000000003, 10.79693453]] | 2.66 | 7.08 | 10.49 | 1.020775 | false |
mp-23711 | MgH2 | 12 | 60 | 120.562063 | Full Formula (Mg4 H8)
Reduced Formula: MgH2
abc : 4.511433 4.923078 5.428245
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0.5 0.75 0.170265
1 Mg 0 0.25 0.329735
2 Mg 0.5 0.... | 3.63 | #\#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-23711', u'point_... | Mg4 H8
1.0
4.511433 0.000000 0.000000
0.000000 4.923078 0.000000
0.000000 0.000000 5.428245
Mg H
4 8
direct
0.500000 0.750000 0.170265 Mg
0.000000 0.250000 0.329735 Mg
0.500000 0.250000 0.829735 Mg
0.000000 0.750000 0.670265 Mg
0.727306 0.420474 0.108694 H
0.227306 0.579526 0.391306 H
0.772694 0.920474 0.391306 H
0.272... | [[3.98909568, 0.00066387, -0.00010855], [-0.00012956, 4.08660043, 0.00030056], [-0.00012217, 0.00021998, 4.08636691]] | [[11.00495433, -0.00458505, -0.00209584], [-0.00537848, 10.99093246, 0.00329058], [-0.00210946, 0.003209999999999, 11.11821948]] | 2.01 | 4.05 | 11.04 | 1.042969 | false |
mp-743 | RbN3 | 8 | 140 | 158.431395 | Full Formula (Rb2 N6)
Reduced Formula: RbN3
abc : 5.946750 5.946750 5.946750
angles: 99.678200 114.578702 114.578702
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0 0.75 0.75
1 Rb 0 0.25 0.25
2 N 0.5 0 0... | 4.17 | #\#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-743', u'point_gro... | Rb2 N6
1.0
5.416960 -0.034255 -2.453407
-3.155168 4.932299 -1.039796
-0.021913 0.034255 5.946611
Rb N
2 6
direct
0.000000 0.750000 0.750000 Rb
0.000000 0.250000 0.250000 Rb
0.500000 0.000000 0.500000 N
0.500000 0.500000 0.000000 N
0.761664 0.630832 0.130832 N
0.500000 0.130832 0.369168 N
0.500000 0.869168 0.630832 N
0.... | [[2.55521495, 0.16404036, 0.16203838], [0.16405229999999998, 2.40327577, -0.25315373], [0.16202278, -0.25314958, 2.40948999]] | [[6.2837267699999995, 0.20620453, 0.20765331], [0.20621647, 6.09033344, -0.32250958], [0.20763771, -0.32250543, 6.11637466]] | 1.57 | 2.46 | 6.16 | 0.789581 | false |
mp-29145 | H3N | 16 | 198 | 133.930649 | Full Formula (H12 N4)
Reduced Formula: H3N
abc : 5.116347 5.116347 5.116347
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 H 0.138352 0.729507 0.601755
1 H 0.638352 0.770493 0.398245
2 H 0.861648 0.2... | 4.33 | #\#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 = 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': 198, u'material_id': u'mp-29145', u'point... | H12 N4
1.0
5.116347 0.000000 0.000000
0.000000 5.116347 0.000000
0.000000 0.000000 5.116347
H N
12 4
direct
0.138352 0.729507 0.601755 H
0.638352 0.770493 0.398245 H
0.861648 0.229507 0.898245 H
0.770493 0.398245 0.638352 H
0.361648 0.270493 0.101755 H
0.101755 0.361648 0.270493 H
0.270493 0.101755 0.361648 H
0.229507 ... | [[2.18550575, 0.00029197, -0.00042816], [-0.00026948, 2.18514748, -0.00054413], [0.00057633, 0.00055088, 2.18505304]] | [[2.98614832, -0.00322916, 0.00313451], [-0.0037906100000000002, 2.98591075, -0.003771639999999], [0.0041389999999999995, -0.002676629999999, 2.9846483800000003]] | 1.48 | 2.19 | 2.99 | 0.475671 | false |
mp-32780 | AuCl | 8 | 141 | 225.906552 | Full Formula (Au4 Cl4)
Reduced Formula: AuCl
abc : 6.698905 6.698905 6.698905
angles: 99.124419 114.879457 114.879451
Sites (8)
# SP a b c
--- ---- ---- -------- --------
0 Au 0 0 0.5
1 Au 0 0 0
2 Au 0.5 0.5 0
3 Au 0.5 0 ... | 1.87 | #\#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 = 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': 141, u'material_id': u'mp-32780', u'point_g... | Au4 Cl4
1.0
6.695261 0.123403 0.183261
-2.925837 6.023390 -0.183261
-2.925837 -2.434942 5.512337
Au Cl
4 4
direct
0.000000 0.000000 0.500000 Au
0.000000 0.000000 0.000000 Au
0.500000 0.500000 0.000000 Au
0.500000 0.000000 0.000000 Au
0.250000 0.830242 0.580242 Cl
0.250000 0.419758 0.169758 Cl
0.750000 0.580242 0.830242... | [[4.52420721, 0.10458975000000001, 0.15532353000000002], [0.10457969, 4.6309056, -0.09542188], [0.15532241, -0.09542635000000001, 4.55328123]] | [[4.78244439, 0.143114909999999, 0.21295769999999903], [0.14310485, 4.9297889999999995, -0.13060081], [0.21295658, -0.13060528, 4.82357337]] | 2.14 | 4.57 | 4.85 | 0.685742 | false |
mp-736 | Li3P | 8 | 194 | 117.638813 | Full Formula (Li6 P2)
Reduced Formula: Li3P
abc : 4.235859 4.235858 7.570718
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... | 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 = 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-736', u'point_gro... | Li6 P2
1.0
4.235859 0.000000 0.000000
-2.117929 3.668361 0.000000
0.000000 0.000000 7.570718
Li P
6 2
direct
0.000000 0.000000 0.250000 Li
0.000000 0.000000 0.750000 Li
0.333333 0.666667 0.584119 Li
0.666667 0.333333 0.084119 Li
0.666667 0.333333 0.415881 Li
0.333333 0.666667 0.915881 Li
0.333333 0.666667 0.250000 P
0.... | [[6.82389719, -1.3140000000000001e-05, 7.445000000000001e-05], [-1.018e-05, 6.79741983, -6.609e-05], [-9.554000000000001e-05, 6.534000000000001e-05, 7.00117337]] | [[11.54614989, -0.00024919, -0.00053357], [-0.00024623, 11.1564522, -0.00014508000000000001], [-0.00070356, -1.3650000000000001e-05, 11.528141470000001]] | 2.62 | 6.87 | 11.41 | 1.057286 | false |
mp-23715 | BaH2 | 12 | 62 | 225.392332 | Full Formula (Ba4 H8)
Reduced Formula: BaH2
abc : 4.174695 6.849297 7.882580
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Ba 0.25 0.760803 0.612438
1 Ba 0.75 0.239197 0.387562
2 Ba 0.25 0.260803 0.887562
3... | 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-23715', u'point_... | Ba4 H8
1.0
4.174695 0.000000 0.000000
0.000000 6.849297 0.000000
0.000000 0.000000 7.882580
Ba H
4 8
direct
0.250000 0.760803 0.612438 Ba
0.750000 0.239197 0.387562 Ba
0.250000 0.260803 0.887562 Ba
0.750000 0.739197 0.112438 Ba
0.250000 0.528149 0.319486 H
0.750000 0.471851 0.680514 H
0.250000 0.028149 0.180514 H
0.750... | [[4.1786923, -0.00013218, 1.6299999999999999e-06], [-0.00012532, 4.23136145, 0.00110888], [-6.009999999999999e-06, -2.7930000000000005e-05, 4.37516899]] | [[11.09504266, -0.0005531, -0.00011644], [-0.0005462399999990001, 12.2086153, 0.0139279], [-0.00012408, 0.01279109, 11.87550138]] | 2.06 | 4.26 | 11.73 | 1.069298 | false |
mp-24972 | Fe2O3 | 10 | 167 | 105.43004 | Full Formula (Fe4 O6)
Reduced Formula: Fe2O3
abc : 5.137544 5.483788 5.137544
angles: 62.067550 119.999998 117.932463
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Fe 0.353422 0.060266 0.646578
1 Fe 0.146578 0.439734 0.853422
2 Fe 0.64658 0... | 1.53 | #\#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 6*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\nL... | Fe4 O6
1.0
-1.652916 -4.241373 2.381803
1.623004 4.220927 3.101864
-2.899158 4.241373 0.000000
Fe O
4 6
direct
0.353422 0.060266 0.646578 Fe
0.146578 0.439734 0.853422 Fe
0.646580 0.939739 0.353420 Fe
0.853420 0.560261 0.146580 Fe
0.553264 0.750000 0.053264 O
0.250000 0.750000 0.446736 O
0.053242 0.250000 0.250000 O
0.... | [[6.24639196, -0.03197052, -0.09015953], [-0.03231671, 6.27201924, -0.06148279], [-0.09005704, -0.0615417, 6.12172714]] | [[19.60947895, 0.24862701999999903, 0.70592933], [0.248280829999999, 19.41277796, 0.47370444999999906], [0.70603182, 0.47364554000000003, 20.58681766]] | 2.49 | 6.21 | 19.87 | 1.298198 | false |
mp-23189 | BI3 | 8 | 176 | 419.248517 | Full Formula (B2 I6)
Reduced Formula: BI3
abc : 7.402430 7.402429 8.834711
angles: 90.000000 90.000000 120.000004
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 B 0.333333 0.666667 0.25
1 B 0.666667 0.333333 0.75
2 I 0.046627 0.378005 0.25
3 I... | 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 = 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-23189', u'point_g... | B2 I6
1.0
7.402430 0.000001 0.000000
-3.701216 6.410691 0.000000
0.000000 0.000000 8.834711
B I
2 6
direct
0.333333 0.666667 0.250000 B
0.666667 0.333333 0.750000 B
0.046627 0.378005 0.250000 I
0.668622 0.046627 0.750000 I
0.378005 0.331378 0.750000 I
0.621995 0.668622 0.250000 I
0.331378 0.953373 0.250000 I
0.953373 0... | [[3.07845674, -5.932000000000001e-05, -1.525e-05], [4.353e-05, 3.07837873, 1.1140000000000002e-05], [2.191e-05, -1.321e-05, 2.1563405700000002]] | [[3.32615864, -1.606e-05, -2.5230000000000004e-05], [8.679000000000001e-05, 3.32612577, 1.1400000000000003e-05], [1.1930000000000001e-05, -1.295e-05, 2.16151314]] | 1.66 | 2.77 | 2.94 | 0.468347 | true |
mp-23214 | CaCl2 | 6 | 58 | 173.813882 | Full Formula (Ca2 Cl4)
Reduced Formula: CaCl2
abc : 4.208036 6.349271 6.505507
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- ------- --------
0 Ca 0.5 0.5 0.5
1 Ca 0 0 0
2 Cl 0.5 0.78209 0.175124
3 Cl 0.5 0.21791 ... | 5.39 | #\#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-23214', u'point_gr... | Ca2 Cl4
1.0
4.208036 0.000000 0.000000
0.000000 6.349271 0.000000
0.000000 0.000000 6.505507
Ca Cl
2 4
direct
0.500000 0.500000 0.500000 Ca
0.000000 0.000000 0.000000 Ca
0.500000 0.782090 0.175124 Cl
0.500000 0.217910 0.824876 Cl
0.000000 0.717910 0.675124 Cl
0.000000 0.282090 0.324876 Cl
| [[2.81428687, -6.299e-05, 4.195e-05], [-4.326e-05, 2.7118641, -0.00138852], [4.431e-05, -4.7890000000000004e-05, 2.72632789]] | [[6.36434781, 8.254e-05, 2.7730000000000004e-05], [0.00010227000000000001, 7.3375125699999995, 0.000578339999999], [3.009e-05, 0.0019189699999990002, 7.803380369999999]] | 1.66 | 2.75 | 7.17 | 0.855519 | false |
mp-29443 | PI2 | 6 | 2 | 283.821027 | Full Formula (P2 I4)
Reduced Formula: PI2
abc : 5.204303 7.739943 7.566277
angles: 80.203810 73.530770 77.945230
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 P 0.58394 0.127903 0.967059
1 P 0.41606 0.872097 0.032941
2 I 0.443106 0.220... | 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 = 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': 2, u'material_id': u'mp-29443', u'point_gro... | P2 I4
1.0
5.018442 0.155997 1.369553
1.103832 7.560357 1.236639
0.158342 0.057517 7.564401
P I
2 4
direct
0.583940 0.127903 0.967059 P
0.416060 0.872097 0.032941 P
0.443106 0.220890 0.672068 I
0.556894 0.779110 0.327932 I
0.201430 0.289992 0.192245 I
0.798570 0.710008 0.807755 I
| [[3.02407277, -0.37842689, -0.1978168], [-0.37842448, 3.6880848999999998, -0.09809991], [-0.19780879999999998, -0.09806365, 4.65777318]] | [[3.11607192, -0.44747009000000004, -0.37834816], [-0.44746768000000003, 4.1806593, -0.02874211], [-0.37834016000000004, -0.02870585, 5.440906760000001]] | 1.95 | 3.79 | 4.25 | 0.628389 | false |
mp-22909 | ZnCl2 | 6 | 122 | 164.305886 | Full Formula (Zn2 Cl4)
Reduced Formula: ZnCl2
abc : 5.648128 5.648128 6.517490
angles: 115.677523 115.677520 89.999998
Sites (6)
# SP a b c
--- ---- -------- -------- ----
0 Zn 0 0 0
1 Zn 0.25 0.75 0.5
2 Cl 0.352427 0.375 0.25
3 C... | 4.05 | #\#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 = 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': 122, u'material_id': u'mp-22909', u'point_g... | Zn2 Cl4
1.0
5.126265 0.000000 -2.371236
-1.096853 5.007545 -2.371236
-0.097651 -0.121356 6.515628
Zn Cl
2 4
direct
0.000000 0.000000 0.000000 Zn
0.250000 0.750000 0.500000 Zn
0.352427 0.375000 0.250000 Cl
0.125000 0.647573 0.750000 Cl
0.625000 0.102427 0.750000 Cl
0.897573 0.875000 0.250000 Cl
| [[2.8407281600000003, 0.02256998, 0.03927848], [0.0226395, 2.85062938, 0.04882354], [0.03929453, 0.04881401, 2.90749395]] | [[4.86678269, 0.28751671, 0.504100339999999], [0.28758623, 4.99085207, 0.62180349], [0.50411639, 0.62179396, 5.733917180000001]] | 1.69 | 2.87 | 5.2 | 0.716003 | false |
mp-352 | HfO2 | 12 | 14 | 140.262135 | Full Formula (Hf4 O8)
Reduced Formula: HfO2
abc : 5.142319 5.195148 5.326038
angles: 90.000000 99.674538 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Hf 0.275959 0.457319 0.707891
1 Hf 0.724041 0.957319 0.792109
2 Hf 0.724041 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 = 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': 14, u'material_id': u'mp-352', u'point_gr... | Hf4 O8
1.0
5.074631 0.000000 -0.831606
0.000000 5.195148 0.000000
-0.034199 0.000000 5.325928
Hf O
4 8
direct
0.275959 0.457319 0.707891 Hf
0.724041 0.957319 0.792109 Hf
0.724041 0.542681 0.292109 Hf
0.275959 0.042681 0.207891 Hf
0.448887 0.742603 0.977708 O
0.551113 0.242603 0.522292 O
0.551113 0.257397 0.022292 O
0.4... | [[4.9355246600000005, 0.00044659999999999996, 0.08268787], [-0.00062385, 4.90157946, -2.19e-05], [0.08268824, 3.1280000000000005e-05, 4.59522307]] | [[21.3117165, 0.015398160000000001, 0.62353647], [0.014327709999999001, 19.24696521, 0.00526403], [0.62353684, 0.00531721, 15.684630689999999]] | 2.19 | 4.81 | 18.75 | 1.273001 | false |
mp-19128 | CoO | 4 | 186 | 48.739907 | Full Formula (Co2 O2)
Reduced Formula: CoO
abc : 3.265981 5.276266 3.265981
angles: 90.000000 119.999988 90.000000
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Co 0.666667 0.000803 0.333333
1 Co 0.333333 0.50081 0.666667
2 O 0.666667 0.37... | 0.71 | #\#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\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 2*5 2*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 3.32 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\n... | Co2 O2
1.0
-1.632990 2.828423 0.000000
0.000000 0.000000 5.276266
3.265981 0.000000 0.000000
Co O
2 2
direct
0.666667 0.000803 0.333333 Co
0.333333 0.500810 0.666667 Co
0.666667 0.374187 0.333333 O
0.333333 0.874200 0.666667 O
| [[5.72498168, -5.230000000000001e-05, -0.0043434500000000004], [5.7100000000000006e-05, 5.72489474, 0.0003258], [0.0044500600000000005, -0.00032501, 5.6344183]] | [[10.21351879, -0.00013247999999900002, 0.09382904], [-2.3079999999999992e-05, 10.21456285, 0.011795130000000001], [0.10262255, 0.011144320000000001, 8.93990784]] | 2.39 | 5.69 | 9.79 | 0.990783 | false |
mp-29266 | CsS | 4 | 71 | 176.931872 | Full Formula (Cs2 S2)
Reduced Formula: CsS
abc : 5.286060 6.420287 6.420287
angles: 69.888581 65.690306 65.690305
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Cs 0.727249 0.772751 0.772751
1 Cs 0.272751 0.227249 0.227249
2 S 0 0.14... | 1.71 | #\#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 = 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': 71, u'material_id': u'mp-29266', u'point_gr... | Cs2 S2
1.0
4.838251 0.000000 2.129263
1.807726 5.650718 2.453894
0.065342 -0.297604 6.413053
Cs S
2 2
direct
0.727249 0.772751 0.772751 Cs
0.272751 0.227249 0.227249 Cs
0.000000 0.144363 0.855637 S
0.000000 0.855637 0.144363 S
| [[2.9457795, 0.03053495, -0.02578641], [0.030529380000000002, 3.05355958, -0.06929421], [-0.02578978, -0.06930762, 2.99313085]] | [[5.77618109, 0.13133308, 0.04525379], [0.13132751, 6.03388058, -0.21525502], [0.04525042, -0.21526843, 5.75859123]] | 1.73 | 3 | 5.86 | 0.767898 | false |
mp-9252 | HgS | 6 | 154 | 165.685768 | Full Formula (Hg3 S3)
Reduced Formula: HgS
abc : 4.430709 4.430708 9.745591
angles: 90.000000 90.000000 119.999998
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Hg 0.24155 0.24155 0
1 Hg 0 0.75845 0.333333
2 Hg 0.75845 0 0... | 1.69 | #\#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 = 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': 154, u'material_id': u'mp-9252', u'point_gr... | Hg3 S3
1.0
4.430709 0.000000 0.000000
-2.215354 3.837106 0.000000
0.000000 0.000000 9.745591
Hg S
3 3
direct
0.241550 0.241550 0.000000 Hg
0.000000 0.758450 0.333333 Hg
0.758450 0.000000 0.666667 Hg
0.543488 0.543488 0.500000 S
0.000000 0.456512 0.833333 S
0.456512 0.000000 0.166667 S
| [[5.89003953, -0.00017033, 0.00112857], [0.00048644, 5.89001771, 2.712e-05], [-0.0007672800000000001, -0.00160803, 7.96195874]] | [[11.04795739, -0.0030677400000000002, 0.00139519], [-0.00241097, 11.04498899, -0.00208301], [-0.00050066, -0.00371816, 14.889696950000001]] | 2.57 | 6.58 | 12.33 | 1.090963 | false |
mp-224 | WS2 | 6 | 194 | 125.219741 | Full Formula (W2 S4)
Reduced Formula: WS2
abc : 3.190731 3.190731 14.202402
angles: 90.000000 90.000000 60.000007
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 W 0.666666 0.666667 0.75
1 W 0.333334 0.333333 0.25
2 S 0.666666 0.666667 0.1... | 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 = 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': 194, u'material_id': u'mp-224', u'point... | W2 S4
1.0
3.190731 0.000000 0.000000
1.595365 2.763254 0.000000
0.000000 0.000000 14.202402
W S
2 4
direct
0.666666 0.666667 0.750000 W
0.333334 0.333333 0.250000 W
0.666666 0.666667 0.139241 S
0.333334 0.333333 0.639241 S
0.666666 0.666667 0.360759 S
0.333334 0.333333 0.860759 S
| [[12.0494769, 3.608000000000001e-05, -6.29e-06], [-1.027e-05, 12.04982825, -2.7740000000000002e-05], [-1.9020000000000004e-05, -2.7290000000000005e-05, 3.66250298]] | [[12.13464341, -0.00405049, -7.37e-06], [-0.00409684, 12.13703831, -2.5750000000000002e-05], [-2.01e-05, -2.5300000000000005e-05, 3.66576725]] | 3.04 | 9.25 | 9.31 | 0.96895 | true |
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