material_id stringlengths 5 9 | formula stringlengths 1 14 | nsites int64 2 14 | point_group stringclasses 17
values | space_group int64 1 217 | volume float64 11.9 590 | structure stringlengths 241 794 | cif stringlengths 734 1.31k | meta stringlengths 1.13k 2.12k | poscar stringlengths 164 545 | eij_max float64 0 46.2 | log(eij_max) float64 -5.22 1.66 | v_max stringlengths 15 49 | piezoelectric_tensor stringlengths 135 267 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-19052 | K3VO4 | 8 | -42m | 121 | 165.132339 | Full Formula (K3 V1 O4)
Reduced Formula: K3VO4
abc : 6.176508 6.176508 6.176508
angles: 89.001853 120.577943 120.577940
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 O 0.662043 0.940806 0.940805
1 O 0.999999 0.059194 0.721237
2 O 0.999999 ... | #generated using pymatgen
data_K3VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17650821
_cell_length_b 6.17650822
_cell_length_c 6.17650821
_cell_angle_alpha 89.00185845
_cell_angle_beta 120.57794074
_cell_angle_gamma 120.57794084
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-19052', u'point_group': u'-42m', u'volume': 165.1323394061533, u'kpoint_density': 2000, u'formula': u'K3VO4', u'poscar': u'K3 V1 O4\n1.0\n5.362283 -0.129092 -3.062435\n-3.525410 5.071319 -0.049636\n-0.089741 0.129092 6.174507\nO K V\n4 3 1\ndirect\n0.662043 0.940... | K3 V1 O4
1.0
5.362283 -0.129092 -3.062435
-3.525410 5.071319 -0.049636
-0.089741 0.129092 6.174507
O K V
4 3 1
direct
0.662043 0.940806 0.940805 O
0.999999 0.059194 0.721237 O
0.999999 0.721236 0.059195 O
0.337957 0.278763 0.278763 O
0.999999 0.500000 0.500000 K
0.500001 0.250001 0.750000 K
0.500001 0.750000 0.250000 K... | 0.228486 | -0.64114 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.21601 0. 0. ]
[0. 0. 0. 0. 0.21601 0. ]
[0. 0. 0. 0. 0. 0.75523]] |
mp-12532 | KAg2PS4 | 8 | -42m | 121 | 188.361122 | Full Formula (K1 Ag2 P1 S4)
Reduced Formula: KAg2PS4
abc : 6.351573 6.351572 6.351572
angles: 95.133166 117.081956 117.081961
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 P 0 0 0
1 S 0 0.681412 0.044781
2 S 0 0... | #generated using pymatgen
data_KAg2PS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35157218
_cell_length_b 6.35157217
_cell_length_c 6.35157217
_cell_angle_alpha 95.13317030
_cell_angle_beta 117.08195645
_cell_angle_gamma 117.08195644
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-12532', u'point_group': u'-42m', u'volume': 188.36112165441153, u'kpoint_density': 2000, u'formula': u'KAg2PS4', u'poscar': u'K1 Ag2 P1 S4\n1.0\n5.694035 -0.133614 -2.811154\n-3.460810 5.276018 -0.727254\n-0.087644 0.133614 6.349562\nP S K Ag\n1 4 1 2\ndirect\n0.... | K1 Ag2 P1 S4
1.0
5.694035 -0.133614 -2.811154
-3.460810 5.276018 -0.727254
-0.087644 0.133614 6.349562
P S K Ag
1 4 1 2
direct
0.000000 0.000000 0.000000 P
0.000000 0.681412 0.044781 S
0.000000 0.044781 0.681412 S
0.636631 0.955219 0.955219 S
0.363369 0.318588 0.318588 S
0.000000 0.500000 0.500000 K
0.500000 0.250000 0... | 0.072507 | -1.13962 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.076705 0. 0. ]
[ 0. 0. 0. 0. -0.076705 0. ]
[ 0. 0. 0. 0. 0. -0.22335 ]] |
mp-19414 | K3CrO4 | 8 | -42m | 121 | 160.796066 | Full Formula (K3 Cr1 O4)
Reduced Formula: K3CrO4
abc : 6.076230 6.076231 6.076230
angles: 91.622205 119.067873 119.067884
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 O 0.660856 0.938271 0.938271
1 O 1 0.061729 0.722585
2 O 0 ... | #generated using pymatgen
data_K3CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07623032
_cell_length_b 6.07623032
_cell_length_c 6.07623032
_cell_angle_alpha 91.62220531
_cell_angle_beta 119.06788071
_cell_angle_gamma 119.06788082
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-19414', u'point_group': u'-42m', u'volume': 160.79606639104503, u'kpoint_density': 2000, u'formula': u'K3CrO4', u'poscar': u'K3 Cr1 O4\n1.0\n5.312418 -0.004498 -2.949368\n-3.470880 4.984182 -0.177491\n-0.003132 0.004498 6.076228\nO K Cr\n4 3 1\ndirect\n0.660856 0... | K3 Cr1 O4
1.0
5.312418 -0.004498 -2.949368
-3.470880 4.984182 -0.177491
-0.003132 0.004498 6.076228
O K Cr
4 3 1
direct
0.660856 0.938271 0.938271 O
1.000000 0.061729 0.722585 O
0.000000 0.722585 0.061729 O
0.339144 0.277415 0.277415 O
0.500000 0.750000 0.250000 K
0.500000 0.250000 0.750000 K
0.000000 0.500000 0.500000... | 1.21272 | 0.083761 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.273445 0. 0. ]
[ 0. 0. 0. 0. -0.273445 0. ]
[ 0. 0. 0. 0. 0. -5.75459 ]] |
mp-6408 | ZnCu2GeS4 | 8 | -42m | 121 | 152.321991 | Full Formula (Zn1 Cu2 Ge1 S4)
Reduced Formula: ZnCu2GeS4
abc : 5.333750 5.333749 6.549220
angles: 114.029376 114.029372 89.999998
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 S 0.870181 0.870181 0.255399
1 S 0.614783 0.129819 0.744601
2 S ... | #generated using pymatgen
data_ZnCu2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33374907
_cell_length_b 5.33374907
_cell_length_c 6.54921939
_cell_angle_alpha 114.02937442
_cell_angle_beta 114.02937444
_cell_angle_gamma 89.99999996
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-6408', u'point_group': u'-42m', u'volume': 152.32199133358782, u'kpoint_density': 2000, u'formula': u'ZnCu2GeS4', u'poscar': u'Zn1 Cu2 Ge1 S4\n1.0\n4.858319 0.000000 -2.201277\n-0.997386 4.754838 -2.201277\n0.039427 0.048555 6.548921\nS Cu Zn Ge\n4 2 1 1\ndirect\... | Zn1 Cu2 Ge1 S4
1.0
4.858319 0.000000 -2.201277
-0.997386 4.754838 -2.201277
0.039427 0.048555 6.548921
S Cu Zn Ge
4 2 1 1
direct
0.870181 0.870181 0.255399 S
0.614783 0.129819 0.744601 S
0.385217 0.385217 0.255399 S
0.129819 0.614783 0.744601 S
0.750000 0.250000 0.500000 Cu
0.250000 0.750000 0.500000 Cu
0.000000 0.0000... | 0.021256 | -1.672518 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.05141 0. 0. ]
[ 0. 0. 0. 0. -0.05141 0. ]
[ 0. 0. 0. 0. 0. -0.00763]] |
mp-12904 | HoAgTe2 | 8 | -42m | 113 | 237.89532 | Full Formula (Ho2 Ag2 Te4)
Reduced Formula: HoAgTe2
abc : 4.721850 7.098014 7.098014
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ag 0 0 0
1 Ag 0 0.5 0.5
2 Te 0.290865 0.20158... | #generated using pymatgen
data_HoAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72184985
_cell_length_b 7.09801418
_cell_length_c 7.09801418
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 113, u'material_id': u'mp-12904', u'point_group': u'-42m', u'volume': 237.8953197960839, u'kpoint_density': 2000, u'formula': u'HoAgTe2', u'poscar': u'Ho2 Ag2 Te4\n1.0\n4.721850 0.000000 0.000000\n0.000000 7.098014 0.000000\n0.000000 0.000000 7.098014\nAg Te Ho\n2 4 2\ndirect\n0.000000 0.... | Ho2 Ag2 Te4
1.0
4.721850 0.000000 0.000000
0.000000 7.098014 0.000000
0.000000 0.000000 7.098014
Ag Te Ho
2 4 2
direct
0.000000 0.000000 0.000000 Ag
0.000000 0.500000 0.500000 Ag
0.290865 0.201589 0.701589 Te
0.709135 0.701589 0.798411 Te
0.290865 0.798411 0.298411 Te
0.709135 0.298411 0.201589 Te
0.191376 0.500000 0.0... | 0.175924 | -0.754675 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.11359 0. 0. ]
[ 0. 0. 0. 0. -0.11359 0. ]
[ 0. 0. 0. 0. 0. -0.68695]] |
mp-8016 | AlCuSe2 | 8 | -42m | 122 | 177.392118 | Full Formula (Al2 Cu2 Se4)
Reduced Formula: AlCuSe2
abc : 5.642676 5.642676 6.852763
angles: 114.312175 114.312177 90.000007
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Al 0.75 0.25 0.5
1 Al 0.5 0.5 0
2 Cu 0.25 0.75 0.5
... | #generated using pymatgen
data_AlCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64267573
_cell_length_b 5.64267573
_cell_length_c 6.85276317
_cell_angle_alpha 114.31217796
_cell_angle_beta 114.31217793
_cell_angle_gamma 90.00000001
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-8016', u'point_group': u'-42m', u'volume': 177.3921184288757, u'kpoint_density': 2000, u'formula': u'AlCuSe2', u'poscar': u'Al2 Cu2 Se4\n1.0\n5.131475 0.000000 -2.346860\n-1.073328 5.017968 -2.346860\n0.031599 0.039073 6.852579\nAl Cu Se\n2 2 4\ndirect\n0.750000 ... | Al2 Cu2 Se4
1.0
5.131475 0.000000 -2.346860
-1.073328 5.017968 -2.346860
0.031599 0.039073 6.852579
Al Cu Se
2 2 4
direct
0.750000 0.250000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.250000 0.750000 0.500000 Cu
0.000000 0.000000 0.000000 Cu
0.376837 0.375000 0.250000 Se
0.125000 0.623163 0.750000 Se
0.625000 0.126837 ... | 0.024283 | -1.614698 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.04272 0. 0. ]
[ 0. 0. 0. 0. -0.04272 0. ]
[ 0. 0. 0. 0. 0. -0.04074]] |
mp-7394 | BaAg2GeS4 | 8 | -42m | 121 | 195.467361 | Full Formula (Ba1 Ag2 Ge1 S4)
Reduced Formula: BaAg2GeS4
abc : 6.385539 6.385539 6.385539
angles: 98.910100 114.996165 114.996177
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 S 0.622121 0.155527 0.155527
1 S 0 0.844473 0.466594
2 S ... | #generated using pymatgen
data_BaAg2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38553882
_cell_length_b 6.38553882
_cell_length_c 6.38553883
_cell_angle_alpha 98.91010415
_cell_angle_beta 114.99617110
_cell_angle_gamma 114.99617103
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-7394', u'point_group': u'-42m', u'volume': 195.4673613941511, u'kpoint_density': 2000, u'formula': u'BaAg2GeS4', u'poscar': u'Ba1 Ag2 Ge1 S4\n1.0\n5.808476 -0.079282 -2.651495\n-3.387790 5.303544 -1.081855\n-0.050643 0.079282 6.384846\nS Ge Ag Ba\n4 1 2 1\ndirect... | Ba1 Ag2 Ge1 S4
1.0
5.808476 -0.079282 -2.651495
-3.387790 5.303544 -1.081855
-0.050643 0.079282 6.384846
S Ge Ag Ba
4 1 2 1
direct
0.622121 0.155527 0.155527 S
0.000000 0.844473 0.466594 S
0.000000 0.466594 0.844473 S
0.377879 0.533406 0.533406 S
0.000000 0.500000 0.500000 Ge
0.500000 0.250000 0.750000 Ag
0.500000 0.75... | 0.029197 | -1.534662 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. 0.085645 0. 0. ]
[ 0. 0. 0. 0. 0.085645 0. ]
[ 0. 0. 0. 0. 0. -0.01958 ]] |
mp-7548 | BaSe3 | 8 | -42m | 113 | 236.713908 | Full Formula (Ba2 Se6)
Reduced Formula: BaSe3
abc : 4.298563 7.420792 7.420792
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Se 0.486987 0.808151 0.308151
1 Se 0.513013 0.308151 0.191849
2 Se 0.178669 0... | #generated using pymatgen
data_BaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29856263
_cell_length_b 7.42079199
_cell_length_c 7.42079199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | {u'nsites': 8, u'space_group': 113, u'material_id': u'mp-7548', u'point_group': u'-42m', u'volume': 236.7139078508787, u'kpoint_density': 2000, u'formula': u'BaSe3', u'poscar': u'Ba2 Se6\n1.0\n4.298563 0.000000 0.000000\n0.000000 7.420792 0.000000\n0.000000 0.000000 7.420792\nSe Ba\n6 2\ndirect\n0.486987 0.808151 0.308... | Ba2 Se6
1.0
4.298563 0.000000 0.000000
0.000000 7.420792 0.000000
0.000000 0.000000 7.420792
Se Ba
6 2
direct
0.486987 0.808151 0.308151 Se
0.513013 0.308151 0.191849 Se
0.178669 0.000000 0.500000 Se
0.821331 0.500000 0.000000 Se
0.486987 0.191849 0.691849 Se
0.513013 0.691849 0.808151 Se
0.000000 0.500000 0.500000 Ba
... | 0.124958 | -0.903236 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.197925 0. 0. ]
[0. 0. 0. 0. 0.197925 0. ]
[0. 0. 0. 0. 0. 0.25345 ]] |
mp-3078 | CdSiAs2 | 8 | -42m | 122 | 198.732306 | Full Formula (Cd2 Si2 As4)
Reduced Formula: CdSiAs2
abc : 5.983143 5.983143 6.979833
angles: 115.378878 115.378878 90.000001
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Si 0.75 0.25 0.5
1 Si 0.5 0.5 0
2 As 0.125 0.585115 0.75
... | #generated using pymatgen
data_CdSiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98314249
_cell_length_b 5.98314248
_cell_length_c 6.97983304
_cell_angle_alpha 115.37887990
_cell_angle_beta 115.37887988
_cell_angle_gamma 89.99999995
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-3078', u'point_group': u'-42m', u'volume': 198.73230569446343, u'kpoint_density': 2000, u'formula': u'CdSiAs2', u'poscar': u'Cd2 Si2 As4\n1.0\n5.403114 0.000000 -2.569894\n-1.222324 5.263038 -2.569894\n0.007109 0.008949 6.979824\nSi As Cd\n2 4 2\ndirect\n0.750000... | Cd2 Si2 As4
1.0
5.403114 0.000000 -2.569894
-1.222324 5.263038 -2.569894
0.007109 0.008949 6.979824
Si As Cd
2 4 2
direct
0.750000 0.250000 0.500000 Si
0.500000 0.500000 0.000000 Si
0.125000 0.585115 0.750000 As
0.835115 0.875000 0.250000 As
0.414885 0.375000 0.250000 As
0.625000 0.164885 0.750000 As
0.250000 0.750000 ... | 0.008008 | -2.096476 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.11137 0. 0. ]
[ 0. 0. 0. 0. -0.11137 0. ]
[ 0. 0. 0. 0. 0. 0.18113]] |
mp-12015 | KAg2AsO4 | 8 | -42m | 121 | 130.080019 | Full Formula (K1 Ag2 As1 O4)
Reduced Formula: KAg2AsO4
abc : 5.571010 5.571010 5.571010
angles: 99.371563 114.745076 114.745093
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 O 0 0.694425 0.030427
1 O 0.663998 0.969573 0.969573
2 O 0.... | #generated using pymatgen
data_KAg2AsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57101001
_cell_length_b 5.57101001
_cell_length_c 5.57101001
_cell_angle_alpha 99.37156348
_cell_angle_beta 114.74508625
_cell_angle_gamma 114.74508618
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-12015', u'point_group': u'-42m', u'volume': 130.0800192325506, u'kpoint_density': 2000, u'formula': u'KAg2AsO4', u'poscar': u'K1 Ag2 As1 O4\n1.0\n5.059654 -0.000661 -2.331535\n-2.985385 4.615114 -0.907939\n-0.000427 0.000661 5.571010\nO K As Ag\n4 1 1 2\ndirect\n... | K1 Ag2 As1 O4
1.0
5.059654 -0.000661 -2.331535
-2.985385 4.615114 -0.907939
-0.000427 0.000661 5.571010
O K As Ag
4 1 1 2
direct
0.000000 0.694425 0.030427 O
0.663998 0.969573 0.969573 O
0.336002 0.305575 0.305575 O
0.000000 0.030427 0.694425 O
0.000000 0.500000 0.500000 K
0.000000 0.000000 0.000000 As
0.500000 0.75000... | 0.032865 | -1.483266 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.052125 0. 0. ]
[ 0. 0. 0. 0. -0.052125 0. ]
[ 0. 0. 0. 0. 0. 0.27502 ]] |
mp-34903 | MgGeP2 | 8 | -42m | 122 | 180.334172 | Full Formula (Mg2 Ge2 P4)
Reduced Formula: MgGeP2
abc : 8.187445 10.617923 6.761002
angles: 29.520364 52.732623 39.546332
Sites (8)
# SP a b c
--- ---- -------- --------- --------
0 Ge 0.500016 -2e-05 1.00001
1 Ge 0.250005 0.499985 3.2e-05
2 Mg 0.999... | #generated using pymatgen
data_MgGeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18744484
_cell_length_b 10.61792294
_cell_length_c 6.76100235
_cell_angle_alpha 29.52036667
_cell_angle_beta 52.73262294
_cell_angle_gamma 39.54632943
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-34903', u'point_group': u'-42m', u'volume': 180.33417229043732, u'kpoint_density': 2000, u'formula': u'MgGeP2', u'poscar': u'Mg2 Ge2 P4\n1.0\n8.187445 0.000092 0.000263\n8.187518 6.756429 -0.235602\n4.093877 4.393094 3.106775\nGe Mg P\n2 2 4\ndirect\n0.500016 -0.... | Mg2 Ge2 P4
1.0
8.187445 0.000092 0.000263
8.187518 6.756429 -0.235602
4.093877 4.393094 3.106775
Ge Mg P
2 2 4
direct
0.500016 -0.000020 1.000010 Ge
0.250005 0.499985 0.000032 Ge
0.999994 0.000012 0.000004 Mg
0.749996 0.500013 0.999980 Mg
0.153484 0.971514 0.278480 P
0.596513 0.028490 0.221505 P
0.374992 0.471540 0.278... | 0.081795 | -1.087273 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.111285 0. 0. ]
[0. 0. 0. 0. 0.111285 0. ]
[0. 0. 0. 0. 0. 0.20245 ]] |
mp-9490 | KAg2SbS4 | 8 | -42m | 121 | 213.800744 | Full Formula (K1 Ag2 Sb1 S4)
Reduced Formula: KAg2SbS4
abc : 6.669304 6.669304 6.669304
angles: 92.326545 118.665983 118.665981
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 S 0 0.449678 0.851633
1 S 0.598045 0.148367 0.148367
2 S 0.... | #generated using pymatgen
data_KAg2SbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66930408
_cell_length_b 6.66930408
_cell_length_c 6.66930407
_cell_angle_alpha 92.32654051
_cell_angle_beta 118.66598559
_cell_angle_gamma 118.66598559
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-9490', u'point_group': u'-42m', u'volume': 213.80074387320226, u'kpoint_density': 2000, u'formula': u'KAg2SbS4', u'poscar': u'K1 Ag2 Sb1 S4\n1.0\n5.937043 -0.285054 -3.024878\n-3.638334 5.555989 -0.610839\n-0.186667 0.285054 6.660594\nS K Ag Sb\n4 1 2 1\ndirect\n... | K1 Ag2 Sb1 S4
1.0
5.937043 -0.285054 -3.024878
-3.638334 5.555989 -0.610839
-0.186667 0.285054 6.660594
S K Ag Sb
4 1 2 1
direct
0.000000 0.449678 0.851633 S
0.598045 0.148367 0.148367 S
0.401955 0.550322 0.550322 S
0.000000 0.851633 0.449678 S
0.000000 0.000000 0.000000 K
0.500000 0.250000 0.750000 Ag
0.500000 0.75000... | 0.117779 | -0.928932 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.18181 0. 0. ]
[0. 0. 0. 0. 0.18181 0. ]
[0. 0. 0. 0. 0. 0.24838]] |
mp-19140 | K3MnO4 | 8 | -42m | 121 | 154.034192 | Full Formula (K3 Mn1 O4)
Reduced Formula: K3MnO4
abc : 5.856258 5.856257 5.856258
angles: 105.413655 111.537321 111.537308
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 O 0.696461 0.988056 0.988056
1 O 0 0.011944 0.708405
2 O 1 ... | #generated using pymatgen
data_K3MnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85625766
_cell_length_b 5.85625765
_cell_length_c 5.85625765
_cell_angle_alpha 105.41364684
_cell_angle_beta 111.53731673
_cell_angle_gamma 111.53731673
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-19140', u'point_group': u'-42m', u'volume': 154.03419240287363, u'kpoint_density': 2000, u'formula': u'K3MnO4', u'poscar': u'K3 Mn1 O4\n1.0\n5.287449 0.548129 -2.457273\n-3.294223 4.756815 -0.903635\n0.379594 -0.548129 5.818180\nO K Mn\n4 3 1\ndirect\n0.696461 0.... | K3 Mn1 O4
1.0
5.287449 0.548129 -2.457273
-3.294223 4.756815 -0.903635
0.379594 -0.548129 5.818180
O K Mn
4 3 1
direct
0.696461 0.988056 0.988056 O
0.000000 0.011944 0.708405 O
1.000000 0.708405 0.011944 O
0.303539 0.291595 0.291595 O
0.500000 0.750000 0.250000 K
0.500000 0.250000 0.750000 K
0.000000 0.500000 0.500000 ... | 0.259998 | -0.58503 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.222065 0. 0. ]
[ 0. 0. 0. 0. -0.222065 0. ]
[ 0. 0. 0. 0. 0. -0.90686 ]] |
mp-34293 | CsTaN2 | 8 | -42m | 122 | 175.528449 | Full Formula (Cs2 Ta2 N4)
Reduced Formula: CsTaN2
abc : 6.292140 6.270127 6.292140
angles: 60.115663 59.768682 60.115664
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Cs 0.5 0.5 0.5
1 Cs 0.75 0.75 0.75
2 N 0.625 0.1721... | #generated using pymatgen
data_CsTaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29214015
_cell_length_b 6.27012682
_cell_length_c 6.29213977
_cell_angle_alpha 60.11566560
_cell_angle_beta 59.76868228
_cell_angle_gamma 60.11566206
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-34293', u'point_group': u'-42m', u'volume': 175.52844893071807, u'kpoint_density': 2000, u'formula': u'CsTaN2', u'poscar': u'Cs2 Ta2 N4\n1.0\n6.292102 -0.012687 0.017942\n3.135063 5.430089 0.000000\n3.157038 1.797343 5.137480\nCs N Ta\n2 4 2\ndirect\n0.500000 0.5... | Cs2 Ta2 N4
1.0
6.292102 -0.012687 0.017942
3.135063 5.430089 0.000000
3.157038 1.797343 5.137480
Cs N Ta
2 4 2
direct
0.500000 0.500000 0.500000 Cs
0.750000 0.750000 0.750000 Cs
0.625000 0.172133 0.125000 N
0.172133 0.125000 0.077867 N
0.125000 0.077867 0.625000 N
0.077867 0.625000 0.172133 N
0.000000 0.000000 0.000000... | 0.091389 | -1.039106 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.22451 0. 0. ]
[ 0. 0. 0. 0. -0.22451 0. ]
[ 0. 0. 0. 0. 0. -0.02585]] |
mp-639402 | K3VO4 | 8 | -42m | 121 | 168.411093 | Full Formula (K3 V1 O4)
Reduced Formula: K3VO4
abc : 6.589169 6.589169 6.589169
angles: 75.070070 128.963027 128.963033
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 O 0.641135 0.916543 0.916543
1 O 0 0.083457 0.724592
2 O 1 ... | #generated using pymatgen
data_K3VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58916903
_cell_length_b 6.58916903
_cell_length_c 6.58916903
_cell_angle_alpha 75.07007129
_cell_angle_beta 128.96302754
_cell_angle_gamma 128.96302750
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-639402', u'point_group': u'-42m', u'volume': 168.41109249271804, u'kpoint_density': 2000, u'formula': u'K3VO4', u'poscar': u'K3 V1 O4\n1.0\n5.440150 -0.792643 -3.632304\n-3.736852 5.375478 0.746537\n-0.551018 0.792643 6.518071\nO K V\n4 3 1\ndirect\n0.641135 0.91... | K3 V1 O4
1.0
5.440150 -0.792643 -3.632304
-3.736852 5.375478 0.746537
-0.551018 0.792643 6.518071
O K V
4 3 1
direct
0.641135 0.916543 0.916543 O
0.000000 0.083457 0.724592 O
1.000000 0.724592 0.083457 O
0.358865 0.275408 0.275408 O
0.500000 0.750000 0.250000 K
0.500000 0.250000 0.750000 K
0.000000 0.500000 0.500000 K
... | 0.247722 | -0.606035 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.40183 0. 0. ]
[ 0. 0. 0. 0. -0.40183 0. ]
[ 0. 0. 0. 0. 0. -0.48354]] |
mp-760415 | Li3SbS4 | 8 | -42m | 121 | 178.716933 | Full Formula (Li3 Sb1 S4)
Reduced Formula: Li3SbS4
abc : 5.668574 5.668574 6.855681
angles: 65.580040 65.580040 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- -------
0 Li 0.5 0.5 0
1 Li 0.75 0.25 0.5
2 Li 0.25 0.75 ... | #generated using pymatgen
data_Li3SbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66857439
_cell_length_b 5.66857439
_cell_length_c 6.85568059
_cell_angle_alpha 65.58004133
_cell_angle_beta 65.58004133
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-760415', u'point_group': u'-42m', u'volume': 178.716932459151, u'kpoint_density': 2000, u'formula': u'Li3SbS4', u'poscar': u'Li3 Sb1 S4\n1.0\n0.000000 5.668574 0.000000\n5.668574 0.000000 0.000000\n2.834287 2.834287 -5.561834\nLi Sb S\n3 1 4\ndirect\n0.500000 0.5... | Li3 Sb1 S4
1.0
0.000000 5.668574 0.000000
5.668574 0.000000 0.000000
2.834287 2.834287 -5.561834
Li Sb S
3 1 4
direct
0.500000 0.500000 0.000000 Li
0.750000 0.250000 0.500000 Li
0.250000 0.750000 0.500000 Li
0.000000 0.000000 0.000000 Sb
0.634685 0.115706 0.249610 S
0.115706 0.634685 0.249610 S
0.365315 0.365315 0.7503... | 0.084235 | -1.074507 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.13064 0. 0. ]
[0. 0. 0. 0. 0.13064 0. ]
[0. 0. 0. 0. 0. 0.17642]] |
mp-764673 | Na3VO4 | 8 | -42m | 121 | 123.929097 | Full Formula (Na3 V1 O4)
Reduced Formula: Na3VO4
abc : 5.981833 5.981833 5.981833
angles: 129.597641 129.597641 74.050826
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Na 0.5 0.5 0
1 Na 0.75 0.25 0.5
2 Na 0.25 0.75 ... | #generated using pymatgen
data_Na3VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98183271
_cell_length_b 5.98183271
_cell_length_c 5.98183271
_cell_angle_alpha 129.59763755
_cell_angle_beta 129.59763755
_cell_angle_gamma 74.05083150
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-764673', u'point_group': u'-42m', u'volume': 123.92909659108881, u'kpoint_density': 2000, u'formula': u'Na3VO4', u'poscar': u'Na3 V1 O4\n1.0\n-2.547052 2.547052 4.775707\n2.547052 -2.547052 4.775707\n2.547052 2.547052 -4.775707\nNa V O\n3 1 4\ndirect\n0.500000 0.... | Na3 V1 O4
1.0
-2.547052 2.547052 4.775707
2.547052 -2.547052 4.775707
2.547052 2.547052 -4.775707
Na V O
3 1 4
direct
0.500000 0.500000 0.000000 Na
0.750000 0.250000 0.500000 Na
0.250000 0.750000 0.500000 Na
0.000000 0.000000 0.000000 V
0.695751 0.094328 0.000000 O
0.304249 0.304249 0.398577 O
0.905672 0.905672 0.60142... | 0.275958 | -0.559157 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.43635 0. 0. ]
[0. 0. 0. 0. 0.43635 0. ]
[0. 0. 0. 0. 0. 0.56122]] |
mp-10074 | GeSe2 | 6 | -42m | 122 | 177.823698 | Full Formula (Ge2 Se4)
Reduced Formula: GeSe2
abc : 6.070633 6.070633 6.458291
angles: 118.033493 118.033492 89.999998
Sites (6)
# SP a b c
--- ---- -------- -------- ----
0 Ge 0 0 0
1 Ge 0.25 0.75 0.5
2 Se 0.358921 0.375 0.25
3 S... | #generated using pymatgen
data_GeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07063307
_cell_length_b 6.07063307
_cell_length_c 6.45829149
_cell_angle_alpha 118.03348778
_cell_angle_beta 118.03348777
_cell_angle_gamma 90.00000002
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 6, u'space_group': 122, u'material_id': u'mp-10074', u'point_group': u'-42m', u'volume': 177.82369795336416, u'kpoint_density': 2000, u'formula': u'GeSe2', u'poscar': u'Ge2 Se4\n1.0\n5.410110 0.000000 -2.753778\n-1.401689 5.225377 -2.753778\n-0.120127 -0.156598 6.455275\nGe Se\n2 4\ndirect\n0.000000 0.00000... | Ge2 Se4
1.0
5.410110 0.000000 -2.753778
-1.401689 5.225377 -2.753778
-0.120127 -0.156598 6.455275
Ge Se
2 4
direct
0.000000 0.000000 0.000000 Ge
0.250000 0.750000 0.500000 Ge
0.358921 0.375000 0.250000 Se
0.125000 0.641079 0.750000 Se
0.625000 0.108921 0.750000 Se
0.891079 0.875000 0.250000 Se
| 0.039997 | -1.397973 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. 0.13558 0. 0. ]
[ 0. 0. 0. 0. 0.13558 0. ]
[ 0. 0. 0. 0. 0. -0.06333]] |
mp-23353 | Cu2HgI4 | 7 | -42m | 121 | 242.33782 | Full Formula (Cu2 Hg1 I4)
Reduced Formula: Cu2HgI4
abc : 6.205830 6.205830 7.670662
angles: 113.890911 113.890911 89.826193
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Cu 0.248871 0.749513 0.500995
1 Cu 0.749513 0.248871 0.500995
2 Hg 0.5017... | #generated using pymatgen
data_Cu2HgI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20582977
_cell_length_b 6.20582977
_cell_length_c 7.67066135
_cell_angle_alpha 113.89090836
_cell_angle_beta 113.89090836
_cell_angle_gamma 89.82619801
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 121, u'material_id': u'mp-23353', u'point_group': u'-42m', u'volume': 242.3378204483848, u'kpoint_density': 2000, u'formula': u'Cu2HgI4', u'poscar': u'Cu2 Hg1 I4\n1.0\n6.196696 0.000286 -0.336575\n0.000286 6.196696 -0.336575\n-2.752021 -2.752021 6.609978\nCu Hg I\n2 1 4\ndirect\n0.248871 ... | Cu2 Hg1 I4
1.0
6.196696 0.000286 -0.336575
0.000286 6.196696 -0.336575
-2.752021 -2.752021 6.609978
Cu Hg I
2 1 4
direct
0.248871 0.749513 0.500995 Cu
0.749513 0.248871 0.500995 Cu
0.501785 0.501785 0.999953 Hg
0.097724 0.632329 0.731700 I
0.368363 0.368363 0.267499 I
0.632329 0.097724 0.731700 I
0.901415 0.901415 0.26... | 0.07233 | -1.140682 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.12872 0. 0. ]
[ 0. 0. 0. 0. -0.12872 0. ]
[ 0. 0. 0. 0. 0. -0.1184 ]] |
mp-35777 | Mg(InTe2)2 | 7 | -42m | 121 | 255.617915 | Full Formula (Mg1 In2 Te4)
Reduced Formula: Mg(InTe2)2
abc : 6.339280 6.339280 7.790209
angles: 114.097606 114.097606 89.983438
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 In 0.250898 0.749543 0.500179
1 In 0.749543 0.250898 0.500179
2 Mg 0.... | #generated using pymatgen
data_Mg(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33927993
_cell_length_b 6.33927993
_cell_length_c 7.79020897
_cell_angle_alpha 114.09760546
_cell_angle_beta 114.09760546
_cell_angle_gamma 89.98343719
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 7, u'space_group': 121, u'material_id': u'mp-35777', u'point_group': u'-42m', u'volume': 255.61791495439735, u'kpoint_density': 2000, u'formula': u'Mg(InTe2)2', u'poscar': u'Mg1 In2 Te4\n1.0\n6.329994 -0.008370 -0.342900\n-0.008370 6.329994 -0.342900\n-2.826893 -2.826893 6.686158\nIn Mg Te\n2 1 4\ndirect\n0... | Mg1 In2 Te4
1.0
6.329994 -0.008370 -0.342900
-0.008370 6.329994 -0.342900
-2.826893 -2.826893 6.686158
In Mg Te
2 1 4
direct
0.250898 0.749543 0.500179 In
0.749543 0.250898 0.500179 In
0.998298 0.998298 0.999205 Mg
0.161668 0.614915 0.775657 Te
0.385065 0.385065 0.223963 Te
0.614915 0.161668 0.775657 Te
0.839613 0.8396... | 0.080219 | -1.095723 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.115485 0. 0. ]
[ 0. 0. 0. 0. -0.115485 0. ]
[ 0. 0. 0. 0. 0. -0.18586 ]] |
mp-19722 | MnCu2SnS4 | 8 | -42m | 121 | 164.741549 | Full Formula (Mn1 Cu2 Sn1 S4)
Reduced Formula: MnCu2SnS4
abc : 5.511396 5.511396 6.678483
angles: 114.369735 114.369737 90.000007
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 S 0.120906 0.609351 0.730256
1 S 0.879094 0.879094 0.269744
2 S ... | #generated using pymatgen
data_MnCu2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51139607
_cell_length_b 5.51139608
_cell_length_c 6.67848264
_cell_angle_alpha 114.36973788
_cell_angle_beta 114.36973788
_cell_angle_gamma 90.00000002
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-19722', u'point_group': u'-42m', u'volume': 164.74154939415337, u'kpoint_density': 2000, u'formula': u'MnCu2SnS4', u'poscar': u'Mn1 Cu2 Sn1 S4\n1.0\n5.015642 0.000000 -2.284473\n-1.040509 4.906527 -2.284473\n0.013755 0.016978 6.678447\nS Mn Cu Sn\n4 1 2 1\ndirect... | Mn1 Cu2 Sn1 S4
1.0
5.015642 0.000000 -2.284473
-1.040509 4.906527 -2.284473
0.013755 0.016978 6.678447
S Mn Cu Sn
4 1 2 1
direct
0.120906 0.609351 0.730256 S
0.879094 0.879094 0.269744 S
0.609351 0.120906 0.730256 S
0.390649 0.390649 0.269744 S
0.500000 0.500000 0.000000 Mn
0.750000 0.250000 0.500000 Cu
0.250000 0.7500... | 0.126842 | -0.896737 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.23537 0. 0. ]
[ 0. 0. 0. 0. -0.23537 0. ]
[ 0. 0. 0. 0. 0. -0.18835]] |
mp-568968 | K2SnHgSe4 | 8 | -42m | 121 | 242.207946 | Full Formula (K2 Sn1 Hg1 Se4)
Reduced Formula: K2SnHgSe4
abc : 6.831496 6.831497 6.831497
angles: 105.841380 105.841384 117.003810
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 K 0.5 0 0.5
1 K 0 0.5 0.5
2 Sn 0.5 ... | #generated using pymatgen
data_K2SnHgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83149602
_cell_length_b 6.83149703
_cell_length_c 6.83149692
_cell_angle_alpha 105.84137613
_cell_angle_beta 105.84137851
_cell_angle_gamma 117.00381568
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-568968', u'point_group': u'-42m', u'volume': 242.20794614485413, u'kpoint_density': 2000, u'formula': u'K2SnHgSe4', u'poscar': u'K2 Sn1 Hg1 Se4\n1.0\n6.574326 0.016186 -1.856694\n-3.760811 5.392433 -1.856694\n-0.008420 -0.016186 6.831473\nK Sn Hg Se\n2 1 1 4\ndir... | K2 Sn1 Hg1 Se4
1.0
6.574326 0.016186 -1.856694
-3.760811 5.392433 -1.856694
-0.008420 -0.016186 6.831473
K Sn Hg Se
2 1 1 4
direct
0.500000 0.000000 0.500000 K
0.000000 0.500000 0.500000 K
0.500000 0.500000 0.000000 Sn
0.000000 0.000000 0.000000 Hg
0.440629 0.098180 1.000000 Se
0.098180 0.440629 0.000000 Se
0.559371 0.... | 0.086098 | -1.065007 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.178595 0. 0. ]
[ 0. 0. 0. 0. -0.178595 0. ]
[ 0. 0. 0. 0. 0. -0.09019 ]] |
mp-638590 | MnTl2GeTe4 | 8 | -42m | 121 | 259.247761 | Full Formula (Mn1 Tl2 Ge1 Te4)
Reduced Formula: MnTl2GeTe4
abc : 7.022650 7.022649 7.022650
angles: 104.307588 104.307581 120.380840
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Mn 0.5 0.5 0
1 Tl 0 0.5 0.5
2 Tl 0.5 ... | #generated using pymatgen
data_MnTl2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02265053
_cell_length_b 7.02264957
_cell_length_c 7.02265021
_cell_angle_alpha 104.30758845
_cell_angle_beta 104.30758605
_cell_angle_gamma 120.38084125
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-638590', u'point_group': u'-42m', u'volume': 259.247761203658, u'kpoint_density': 2000, u'formula': u'MnTl2GeTe4', u'poscar': u'Mn1 Tl2 Ge1 Te4\n1.0\n6.796813 -0.062312 -1.765522\n-4.078440 5.437542 -1.765522\n0.031513 0.062312 7.022303\nMn Tl Ge Te\n1 2 1 4\ndir... | Mn1 Tl2 Ge1 Te4
1.0
6.796813 -0.062312 -1.765522
-4.078440 5.437542 -1.765522
0.031513 0.062312 7.022303
Mn Tl Ge Te
1 2 1 4
direct
0.500000 0.500000 0.000000 Mn
0.000000 0.500000 0.500000 Tl
0.500000 0.000000 0.500000 Tl
0.000000 0.000000 0.000000 Ge
0.406749 0.406749 0.339899 Te
0.066851 0.066851 0.660101 Te
0.593251... | 0.254055 | -0.595072 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.47541 0. 0. ]
[0. 0. 0. 0. 0.47541 0. ]
[0. 0. 0. 0. 0. 0.36929]] |
mp-20782 | LiInTe2 | 8 | -42m | 122 | 272.94136 | Full Formula (Li2 In2 Te4)
Reduced Formula: LiInTe2
abc : 6.541225 6.541225 7.879415
angles: 114.524557 114.524553 89.999997
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Li 0.75 0.25 0.5
1 Li 0.5 0.5 0
2 In 0.25 0.75 0.5
... | #generated using pymatgen
data_LiInTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54122527
_cell_length_b 6.54122527
_cell_length_c 7.87941501
_cell_angle_alpha 114.52455479
_cell_angle_beta 114.52455476
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-20782', u'point_group': u'-42m', u'volume': 272.94135989775924, u'kpoint_density': 2000, u'formula': u'LiInTe2', u'poscar': u'Li2 In2 Te4\n1.0\n5.956473 0.000000 -2.703341\n-1.226909 5.828745 -2.703341\n-0.015642 -0.019278 7.879376\nLi In Te\n2 2 4\ndirect\n0.750... | Li2 In2 Te4
1.0
5.956473 0.000000 -2.703341
-1.226909 5.828745 -2.703341
-0.015642 -0.019278 7.879376
Li In Te
2 2 4
direct
0.750000 0.250000 0.500000 Li
0.500000 0.500000 0.000000 Li
0.250000 0.750000 0.500000 In
0.000000 0.000000 0.000000 In
0.867391 0.875000 0.250000 Te
0.625000 0.132609 0.750000 Te
0.125000 0.61739... | 0.012182 | -1.914281 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.02587 0. 0. ]
[ 0. 0. 0. 0. -0.02587 0. ]
[ 0. 0. 0. 0. 0. -0.01156]] |
mp-5048 | LiGaTe2 | 8 | -42m | 122 | 246.598908 | Full Formula (Li2 Ga2 Te4)
Reduced Formula: LiGaTe2
abc : 6.408461 6.408461 7.522589
angles: 115.210678 115.210681 89.999999
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Li 0.75 0.25 0.5
1 Li 0.5 0.5 0
2 Ga 0.25 0.75 0.5
... | #generated using pymatgen
data_LiGaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40846136
_cell_length_b 6.40846137
_cell_length_c 7.52258805
_cell_angle_alpha 115.21067798
_cell_angle_beta 115.21067798
_cell_angle_gamma 89.99999996
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-5048', u'point_group': u'-42m', u'volume': 246.59890795426145, u'kpoint_density': 2000, u'formula': u'LiGaTe2', u'poscar': u'Li2 Ga2 Te4\n1.0\n5.801604 0.000000 -2.722088\n-1.277192 5.659275 -2.722088\n-0.009840 -0.012308 7.522572\nLi Ga Te\n2 2 4\ndirect\n0.7500... | Li2 Ga2 Te4
1.0
5.801604 0.000000 -2.722088
-1.277192 5.659275 -2.722088
-0.009840 -0.012308 7.522572
Li Ga Te
2 2 4
direct
0.750000 0.250000 0.500000 Li
0.500000 0.500000 0.000000 Li
0.250000 0.750000 0.500000 Ga
0.000000 0.000000 0.000000 Ga
0.889691 0.875000 0.250000 Te
0.625000 0.110309 0.750000 Te
0.125000 0.63969... | 0.014911 | -1.826493 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.0287 0. 0. ]
[0. 0. 0. 0. 0.0287 0. ]
[0. 0. 0. 0. 0. 0.02008]] |
mp-22261 | InCuTe2 | 8 | -42m | 122 | 249.122239 | Full Formula (In2 Cu2 Te4)
Reduced Formula: InCuTe2
abc : 6.288337 6.288336 7.711139
angles: 114.063177 114.063178 89.999999
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Cu 0 0 0
1 Cu 0.25 0.75 0.5
2 In 0.5 0.5 0
3... | #generated using pymatgen
data_InCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28833691
_cell_length_b 6.28833691
_cell_length_c 7.71113828
_cell_angle_alpha 114.06317947
_cell_angle_beta 114.06317945
_cell_angle_gamma 89.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-22261', u'point_group': u'-42m', u'volume': 249.1222387195102, u'kpoint_density': 2000, u'formula': u'InCuTe2', u'poscar': u'In2 Cu2 Te4\n1.0\n5.741243 0.000000 -2.565406\n-1.146321 5.625639 -2.565406\n0.001848 0.002263 7.711138\nCu In Te\n2 2 4\ndirect\n0.000000... | In2 Cu2 Te4
1.0
5.741243 0.000000 -2.565406
-1.146321 5.625639 -2.565406
0.001848 0.002263 7.711138
Cu In Te
2 2 4
direct
0.000000 0.000000 0.000000 Cu
0.250000 0.750000 0.500000 Cu
0.500000 0.500000 0.000000 In
0.750000 0.250000 0.500000 In
0.339984 0.375000 0.250000 Te
0.125000 0.660016 0.750000 Te
0.625000 0.089984 ... | 0.015662 | -1.805153 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.034905 0. 0. ]
[0. 0. 0. 0. 0.034905 0. ]
[0. 0. 0. 0. 0. 0.01157 ]] |
mp-19833 | InAgS2 | 8 | -42m | 122 | 202.532796 | Full Formula (In2 Ag2 S4)
Reduced Formula: InAgS2
abc : 5.929412 5.929412 7.124897
angles: 114.588930 114.588938 90.000001
Sites (8)
# SP a b c
--- ---- ------- ------- ----
0 S 0.86443 0.875 0.25
1 S 0.625 0.13557 0.75
2 S 0.38557 0.375 0.25
3 S ... | #generated using pymatgen
data_InAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92941188
_cell_length_b 5.92941188
_cell_length_c 7.12489630
_cell_angle_alpha 114.58893148
_cell_angle_beta 114.58893145
_cell_angle_gamma 89.99999995
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-19833', u'point_group': u'-42m', u'volume': 202.5327958516508, u'kpoint_density': 2000, u'formula': u'InAgS2', u'poscar': u'In2 Ag2 S4\n1.0\n5.395071 0.000000 -2.459905\n-1.121604 5.277196 -2.459905\n-0.009720 -0.012002 7.124880\nS Ag In\n4 2 2\ndirect\n0.864430 ... | In2 Ag2 S4
1.0
5.395071 0.000000 -2.459905
-1.121604 5.277196 -2.459905
-0.009720 -0.012002 7.124880
S Ag In
4 2 2
direct
0.864430 0.875000 0.250000 S
0.625000 0.135570 0.750000 S
0.385570 0.375000 0.250000 S
0.125000 0.614430 0.750000 S
0.250000 0.750000 0.500000 Ag
0.000000 0.000000 0.000000 Ag
0.500000 0.500000 0.00... | 0.145808 | -0.836219 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.28136 0. 0. ]
[ 0. 0. 0. 0. -0.28136 0. ]
[ 0. 0. 0. 0. 0. -0.19492]] |
mp-14092 | AlAgTe2 | 8 | -42m | 122 | 252.155067 | Full Formula (Al2 Ag2 Te4)
Reduced Formula: AlAgTe2
abc : 6.418541 6.418541 7.619761
angles: 114.908937 114.908938 90.000005
Sites (8)
# SP a b c
--- ---- ------- ------- ----
0 Al 0.75 0.25 0.5
1 Al 0.5 0.5 0
2 Ag 0.25 0.75 0.5
3 Ag ... | #generated using pymatgen
data_AlAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41854077
_cell_length_b 6.41854077
_cell_length_c 7.61976154
_cell_angle_alpha 114.90893604
_cell_angle_beta 114.90893597
_cell_angle_gamma 89.99999996
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-14092', u'point_group': u'-42m', u'volume': 252.15506729920435, u'kpoint_density': 2000, u'formula': u'AlAgTe2', u'poscar': u'Al2 Ag2 Te4\n1.0\n5.809349 0.000000 -2.729310\n-1.282267 5.666068 -2.729310\n0.033967 0.042513 7.619567\nAl Ag Te\n2 2 4\ndirect\n0.75000... | Al2 Ag2 Te4
1.0
5.809349 0.000000 -2.729310
-1.282267 5.666068 -2.729310
0.033967 0.042513 7.619567
Al Ag Te
2 2 4
direct
0.750000 0.250000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.250000 0.750000 0.500000 Ag
0.000000 0.000000 0.000000 Ag
0.395890 0.375000 0.250000 Te
0.125000 0.604110 0.750000 Te
0.625000 0.145890 ... | 0.024847 | -1.604726 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.084225 0. 0. ]
[ 0. 0. 0. 0. -0.084225 0. ]
[ 0. 0. 0. 0. 0. 0.03934 ]] |
mp-8017 | AlCuTe2 | 8 | -42m | 122 | 223.84969 | Full Formula (Al2 Cu2 Te4)
Reduced Formula: AlCuTe2
abc : 6.084650 6.084650 7.420814
angles: 114.203067 114.203073 89.999998
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Al 0.75 0.25 0.5
1 Al 0.5 0.5 0
2 Cu 0.25 0.75 0.5
... | #generated using pymatgen
data_AlCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08464985
_cell_length_b 6.08464984
_cell_length_c 7.42081455
_cell_angle_alpha 114.20306516
_cell_angle_beta 114.20306512
_cell_angle_gamma 90.00000002
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-8017', u'point_group': u'-42m', u'volume': 223.84968956630297, u'kpoint_density': 2000, u'formula': u'AlCuTe2', u'poscar': u'Al2 Cu2 Te4\n1.0\n5.545226 0.000000 -2.504682\n-1.131321 5.428595 -2.504682\n0.013564 0.016683 7.420783\nAl Cu Te\n2 2 4\ndirect\n0.750000... | Al2 Cu2 Te4
1.0
5.545226 0.000000 -2.504682
-1.131321 5.428595 -2.504682
0.013564 0.016683 7.420783
Al Cu Te
2 2 4
direct
0.750000 0.250000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.250000 0.750000 0.500000 Cu
0.000000 0.000000 0.000000 Cu
0.366213 0.375000 0.250000 Te
0.125000 0.633787 0.750000 Te
0.625000 0.116213 ... | 0.01918 | -1.717151 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.040325 0. 0. ]
[0. 0. 0. 0. 0.040325 0. ]
[0. 0. 0. 0. 0. 0.01901 ]] |
mp-3839 | GaCuTe2 | 8 | -42m | 122 | 225.141925 | Full Formula (Ga2 Cu2 Te4)
Reduced Formula: GaCuTe2
abc : 6.087059 6.087060 7.446335
angles: 114.124988 114.124987 90.000005
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Cu 0 0 0
1 Cu 0.25 0.75 0.5
2 Ga 0.5 0.5 0
3... | #generated using pymatgen
data_GaCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08705992
_cell_length_b 6.08705992
_cell_length_c 7.44633557
_cell_angle_alpha 114.12498947
_cell_angle_beta 114.12498941
_cell_angle_gamma 90.00000001
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-3839', u'point_group': u'-42m', u'volume': 225.1419253512003, u'kpoint_density': 2000, u'formula': u'GaCuTe2', u'poscar': u'Ga2 Cu2 Te4\n1.0\n5.548997 0.000000 -2.502184\n-1.128299 5.433076 -2.502184\n0.019067 0.023433 7.446274\nCu Ga Te\n2 2 4\ndirect\n0.000000 ... | Ga2 Cu2 Te4
1.0
5.548997 0.000000 -2.502184
-1.128299 5.433076 -2.502184
0.019067 0.023433 7.446274
Cu Ga Te
2 2 4
direct
0.000000 0.000000 0.000000 Cu
0.250000 0.750000 0.500000 Cu
0.500000 0.500000 0.000000 Ga
0.750000 0.250000 0.500000 Ga
0.361831 0.375000 0.250000 Te
0.125000 0.638169 0.750000 Te
0.625000 0.111831 ... | 0.076711 | -1.115142 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.13189 0. 0. ]
[0. 0. 0. 0. 0.13189 0. ]
[0. 0. 0. 0. 0. 0.13482]] |
mp-5518 | GaAgSe2 | 8 | -42m | 122 | 206.937651 | Full Formula (Ga2 Ag2 Se4)
Reduced Formula: GaAgSe2
abc : 6.059964 6.059964 7.079238
angles: 115.341308 115.341312 89.999996
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Ga 0.5 0.5 0
1 Ga 0.75 0.25 0.5
2 Se 0.845527 0.875 0.25
... | #generated using pymatgen
data_GaAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05996398
_cell_length_b 6.05996398
_cell_length_c 7.07923812
_cell_angle_alpha 115.34131161
_cell_angle_beta 115.34131158
_cell_angle_gamma 90.00000002
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-5518', u'point_group': u'-42m', u'volume': 206.93765072338266, u'kpoint_density': 2000, u'formula': u'GaAgSe2', u'poscar': u'Ga2 Ag2 Se4\n1.0\n5.458253 0.000000 -2.632610\n-1.269753 5.308508 -2.632610\n0.050212 0.063639 7.078774\nGa Se Ag\n2 4 2\ndirect\n0.500000... | Ga2 Ag2 Se4
1.0
5.458253 0.000000 -2.632610
-1.269753 5.308508 -2.632610
0.050212 0.063639 7.078774
Ga Se Ag
2 4 2
direct
0.500000 0.500000 0.000000 Ga
0.750000 0.250000 0.500000 Ga
0.845527 0.875000 0.250000 Se
0.625000 0.154473 0.750000 Se
0.404473 0.375000 0.250000 Se
0.125000 0.595527 0.750000 Se
0.250000 0.750000 ... | 0.057571 | -1.239796 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.1884 0. 0. ]
[ 0. 0. 0. 0. -0.1884 0. ]
[ 0. 0. 0. 0. 0. 0.07765]] |
mp-5213 | CdSnP2 | 8 | -42m | 122 | 210.015335 | Full Formula (Cd2 Sn2 P4)
Reduced Formula: CdSnP2
abc : 5.985351 5.985351 7.230447
angles: 114.450015 114.450010 90.000003
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 P 0.867958 0.875 0.25
1 P 0.625 0.132042 0.75
2 P 0.382042 0.375 0.2... | #generated using pymatgen
data_CdSnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98535133
_cell_length_b 5.98535133
_cell_length_c 7.23044659
_cell_angle_alpha 114.45000957
_cell_angle_beta 114.45000961
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-5213', u'point_group': u'-42m', u'volume': 210.01533538363776, u'kpoint_density': 2000, u'formula': u'CdSnP2', u'poscar': u'Cd2 Sn2 P4\n1.0\n5.445998 0.000000 -2.483049\n-1.132122 5.327025 -2.483049\n0.007586 0.009367 7.230437\nP Cd Sn\n4 2 2\ndirect\n0.867958 0.... | Cd2 Sn2 P4
1.0
5.445998 0.000000 -2.483049
-1.132122 5.327025 -2.483049
0.007586 0.009367 7.230437
P Cd Sn
4 2 2
direct
0.867958 0.875000 0.250000 P
0.625000 0.132042 0.750000 P
0.382042 0.375000 0.250000 P
0.125000 0.617958 0.750000 P
0.250000 0.750000 0.500000 Cd
0.000000 0.000000 0.000000 Cd
0.500000 0.500000 0.0000... | 0.008214 | -2.085445 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.017425 0. 0. ]
[ 0. 0. 0. 0. -0.017425 0. ]
[ 0. 0. 0. 0. 0. 0.07753 ]] |
mp-4899 | GaAgTe2 | 8 | -42m | 122 | 253.899632 | Full Formula (Ga2 Ag2 Te4)
Reduced Formula: GaAgTe2
abc : 6.413590 6.413590 7.659410
angles: 114.750890 114.750894 90.000003
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Ga 0.75 0.25 0.5
1 Ga 0.5 0.5 0
2 Ag 0.25 0.75 0.5
... | #generated using pymatgen
data_GaAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41359010
_cell_length_b 6.41359010
_cell_length_c 7.65941086
_cell_angle_alpha 114.75089044
_cell_angle_beta 114.75089051
_cell_angle_gamma 90.00000007
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-4899', u'point_group': u'-42m', u'volume': 253.89963181557786, u'kpoint_density': 2000, u'formula': u'GaAgTe2', u'poscar': u'Ga2 Ag2 Te4\n1.0\n5.822227 0.000000 -2.689947\n-1.242792 5.688039 -2.689947\n0.006238 0.007749 7.659404\nGa Ag Te\n2 2 4\ndirect\n0.750000... | Ga2 Ag2 Te4
1.0
5.822227 0.000000 -2.689947
-1.242792 5.688039 -2.689947
0.006238 0.007749 7.659404
Ga Ag Te
2 2 4
direct
0.750000 0.250000 0.500000 Ga
0.500000 0.500000 0.000000 Ga
0.250000 0.750000 0.500000 Ag
0.000000 0.000000 0.000000 Ag
0.391806 0.375000 0.250000 Te
0.125000 0.608194 0.750000 Te
0.625000 0.141806 ... | 0.021289 | -1.671845 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.01393 0. 0. ]
[ 0. 0. 0. 0. -0.01393 0. ]
[ 0. 0. 0. 0. 0. 0.13848]] |
mp-29091 | Ti(CuS)4 | 9 | -42m | 121 | 157.149937 | Full Formula (Ti1 Cu4 S4)
Reduced Formula: Ti(CuS)4
abc : 5.442470 5.442470 6.554237
angles: 114.531099 114.531104 89.999998
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 S 0.88121 0.88121 0.250835
1 S 0.630375 0.11879 0.749165
2 S 0.118... | #generated using pymatgen
data_Ti(CuS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44246982
_cell_length_b 5.44246982
_cell_length_c 6.55423749
_cell_angle_alpha 114.53110015
_cell_angle_beta 114.53110020
_cell_angle_gamma 89.99999999
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 9, u'space_group': 121, u'material_id': u'mp-29091', u'point_group': u'-42m', u'volume': 157.14993681615343, u'kpoint_density': 2000, u'formula': u'Ti(CuS)4', u'poscar': u'Ti1 Cu4 S4\n1.0\n4.947588 0.000000 -2.267565\n-1.039264 4.837206 -2.267565\n0.010484 0.012976 6.554216\nS Ti Cu\n4 1 4\ndirect\n0.881210... | Ti1 Cu4 S4
1.0
4.947588 0.000000 -2.267565
-1.039264 4.837206 -2.267565
0.010484 0.012976 6.554216
S Ti Cu
4 1 4
direct
0.881210 0.881210 0.250835 S
0.630375 0.118790 0.749165 S
0.118790 0.630375 0.749165 S
0.369625 0.369625 0.250835 S
0.000000 0.000000 0.000000 Ti
0.500000 0.000000 0.000000 Cu
0.000000 0.500000 0.0000... | 0.075421 | -1.122508 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.18164 0. 0. ]
[0. 0. 0. 0. 0.18164 0. ]
[0. 0. 0. 0. 0. 0.02862]] |
mp-559146 | La2MoO6 | 9 | -42m | 121 | 151.975829 | Full Formula (La2 Mo1 O6)
Reduced Formula: La2MoO6
abc : 4.317101 4.317082 8.706105
angles: 104.339605 104.339532 90.020987
Sites (9)
# SP a b c
--- ---- -------- -------- ---------
0 La 0.18051 0.180509 0.36084
1 La 0.819506 0.819505 0.638934
2 Mo 0.4... | #generated using pymatgen
data_La2MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31710121
_cell_length_b 4.31708203
_cell_length_c 8.70610480
_cell_angle_alpha 104.33960154
_cell_angle_beta 104.33953605
_cell_angle_gamma 90.02098320
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 9, u'space_group': 121, u'material_id': u'mp-559146', u'point_group': u'-42m', u'volume': 151.9758293785696, u'kpoint_density': 2000, u'formula': u'La2MoO6', u'poscar': u'La2 Mo1 O6\n1.0\n4.182290 -0.000298 -1.070427\n-0.275303 4.173199 -1.070427\n0.002542 0.002714 8.706104\nLa Mo O\n2 1 6\ndirect\n0.180510... | La2 Mo1 O6
1.0
4.182290 -0.000298 -1.070427
-0.275303 4.173199 -1.070427
0.002542 0.002714 8.706104
La Mo O
2 1 6
direct
0.180510 0.180509 0.360840 La
0.819506 0.819505 0.638934 La
0.499956 0.499956 -0.000015 Mo
0.334224 0.799994 0.134493 O
0.199849 0.199848 0.865638 O
0.799993 0.334225 0.134494 O
0.665911 0.665912 0.8... | 0.439262 | -0.357276 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -1.02136 0. 0. ]
[ 0. 0. 0. 0. -1.02136 0. ]
[ 0. 0. 0. 0. 0. -0.23975]] |
mp-867699 | Li4TiS4 | 9 | -42m | 121 | 189.569884 | Full Formula (Li4 Ti1 S4)
Reduced Formula: Li4TiS4
abc : 5.868978 6.892875 5.868978
angles: 64.803255 90.000000 115.196745
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0 0
1 Li 0 0 0.5
2 Li 0.725233 0.450467... | #generated using pymatgen
data_Li4TiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86897769
_cell_length_b 6.89287522
_cell_length_c 5.86897769
_cell_angle_alpha 64.80325374
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.19674626
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 9, u'space_group': 121, u'material_id': u'mp-867699', u'point_group': u'-42m', u'volume': 189.56988420316213, u'kpoint_density': 2000, u'formula': u'Li4TiS4', u'poscar': u'Li4 Ti1 S4\n1.0\n0.000000 5.868978 0.000000\n2.934489 -2.934489 5.503569\n5.868978 0.000000 0.000000\nLi Ti S\n4 1 4\ndirect\n0.500000 0... | Li4 Ti1 S4
1.0
0.000000 5.868978 0.000000
2.934489 -2.934489 5.503569
5.868978 0.000000 0.000000
Li Ti S
4 1 4
direct
0.500000 0.000000 0.000000 Li
0.000000 0.000000 0.500000 Li
0.725233 0.450467 0.274767 Li
0.274767 0.549533 0.725233 Li
0.000000 0.000000 0.000000 Ti
0.341357 0.238087 0.103270 S
0.658643 0.761913 0.341... | 0.002887 | -2.539553 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.06347 0. 0. ]
[ 0. 0. 0. 0. -0.06347 0. ]
[ 0. 0. 0. 0. 0. 0.11194]] |
mp-615152 | MnF2 | 12 | -42m | 111 | 146.873984 | Full Formula (Mn4 F8)
Reduced Formula: MnF2
abc : 5.284003 5.283989 5.260414
angles: 90.004945 90.001717 90.000163
Sites (12)
# SP a b c
--- ---- -------- -------- ---------
0 Mn 0.5 0.500039 -2.5e-05
1 Mn 6.5e-05 3.8e-05 1e-06
2 Mn 0.99994 0.... | #generated using pymatgen
data_MnF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28400346
_cell_length_b 5.28398888
_cell_length_c 5.26041356
_cell_angle_alpha 90.00495290
_cell_angle_beta 90.00172318
_cell_angle_gamma 90.00016218
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnF... | {u'nsites': 12, u'space_group': 111, u'material_id': u'mp-615152', u'point_group': u'-42m', u'volume': 146.87398364384202, u'kpoint_density': 2000, u'formula': u'MnF2', u'poscar': u'Mn4 F8\n1.0\n5.284003 -0.000008 -0.000083\n-0.000007 5.283989 -0.000232\n-0.000075 -0.000223 5.260414\nMn F\n4 8\ndirect\n0.500000 0.50003... | Mn4 F8
1.0
5.284003 -0.000008 -0.000083
-0.000007 5.283989 -0.000232
-0.000075 -0.000223 5.260414
Mn F
4 8
direct
0.500000 0.500039 -0.000025 Mn
0.000065 0.000038 0.000001 Mn
0.999940 0.499981 0.499984 Mn
0.500012 0.999963 0.500037 Mn
0.276822 0.723186 0.759845 F
0.723159 0.276833 0.759876 F
0.781938 0.781924 0.730826 ... | 0.374775 | -0.426229 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.19905 0. 0. ]
[ 0. 0. 0. 0. -0.19905 0. ]
[ 0. 0. 0. 0. 0. -1.54929]] |
mp-28020 | AlCuCl4 | 12 | -42m | 112 | 311.275233 | Full Formula (Al2 Cu2 Cl8)
Reduced Formula: AlCuCl4
abc : 5.555902 5.555902 10.084060
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Al 0 0.5 0.25
1 Al 0.5 0 0.75
2 Cl 0.272988 0.... | #generated using pymatgen
data_AlCuCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55590208
_cell_length_b 5.55590208
_cell_length_c 10.08405955
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 12, u'space_group': 112, u'material_id': u'mp-28020', u'point_group': u'-42m', u'volume': 311.2752334432311, u'kpoint_density': 2000, u'formula': u'AlCuCl4', u'poscar': u'Al2 Cu2 Cl8\n1.0\n5.555902 0.000000 0.000000\n0.000000 5.555902 0.000000\n0.000000 0.000000 10.084060\nAl Cl Cu\n2 8 2\ndirect\n0.000000 ... | Al2 Cu2 Cl8
1.0
5.555902 0.000000 0.000000
0.000000 5.555902 0.000000
0.000000 0.000000 10.084060
Al Cl Cu
2 8 2
direct
0.000000 0.500000 0.250000 Al
0.500000 0.000000 0.750000 Al
0.272988 0.226479 0.872547 Cl
0.727012 0.773521 0.872547 Cl
0.226479 0.272988 0.372547 Cl
0.272988 0.773521 0.627453 Cl
0.727012 0.226479 0.... | 0.029707 | -1.527141 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.047945 0. 0. ]
[0. 0. 0. 0. 0.047945 0. ]
[0. 0. 0. 0. 0. 0.05847 ]] |
mp-29362 | GaCuCl4 | 12 | -42m | 112 | 313.628526 | Full Formula (Ga2 Cu2 Cl8)
Reduced Formula: GaCuCl4
abc : 5.515917 5.515917 10.308134
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Cl 0.767671 0.733469 0.626094
1 Cl 0.733469 0.232329 0.373906
2 Cl 0.26... | #generated using pymatgen
data_GaCuCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51591743
_cell_length_b 5.51591743
_cell_length_c 10.30813373
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 12, u'space_group': 112, u'material_id': u'mp-29362', u'point_group': u'-42m', u'volume': 313.6285260163075, u'kpoint_density': 2000, u'formula': u'GaCuCl4', u'poscar': u'Ga2 Cu2 Cl8\n1.0\n5.515917 0.000000 0.000000\n0.000000 5.515917 0.000000\n0.000000 0.000000 10.308134\nCl Ga Cu\n8 2 2\ndirect\n0.767671 ... | Ga2 Cu2 Cl8
1.0
5.515917 0.000000 0.000000
0.000000 5.515917 0.000000
0.000000 0.000000 10.308134
Cl Ga Cu
8 2 2
direct
0.767671 0.733469 0.626094 Cl
0.733469 0.232329 0.373906 Cl
0.266531 0.767671 0.373906 Cl
0.767671 0.266531 0.873906 Cl
0.232329 0.733469 0.873906 Cl
0.232329 0.266531 0.626094 Cl
0.266531 0.232329 0.... | 0.022218 | -1.653295 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.033865 0. 0. ]
[ 0. 0. 0. 0. -0.033865 0. ]
[ 0. 0. 0. 0. 0. -0.04772 ]] |
mp-27888 | Zr3GeO8 | 12 | -42m | 121 | 136.872452 | Full Formula (Zr3 Ge1 O8)
Reduced Formula: Zr3GeO8
abc : 5.073857 5.073851 6.414837
angles: 113.306181 113.306126 90.001264
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Zr 0.499989 0.499989 1.2e-05
1 Zr 0.250151 0.750119 0.500039
2 Zr 0.7501... | #generated using pymatgen
data_Zr3GeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07385665
_cell_length_b 5.07385115
_cell_length_c 6.41483726
_cell_angle_alpha 113.30618384
_cell_angle_beta 113.30612808
_cell_angle_gamma 90.00126467
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 12, u'space_group': 121, u'material_id': u'mp-27888', u'point_group': u'-42m', u'volume': 136.8724520618851, u'kpoint_density': 2000, u'formula': u'Zr3GeO8', u'poscar': u'Zr3 Ge1 O8\n1.0\n4.657810 -0.000281 -2.012170\n-0.869102 4.576002 -2.012171\n0.006512 0.007863 6.414829\nZr Ge O\n3 1 8\ndirect\n0.499989... | Zr3 Ge1 O8
1.0
4.657810 -0.000281 -2.012170
-0.869102 4.576002 -2.012171
0.006512 0.007863 6.414829
Zr Ge O
3 1 8
direct
0.499989 0.499989 0.000012 Zr
0.250151 0.750119 0.500039 Zr
0.750118 0.250150 0.500039 Zr
0.999807 0.999807 0.999862 Ge
0.536007 0.536008 0.680645 O
0.855590 0.464075 0.319402 O
0.464074 0.855588 0.3... | 1.120883 | 0.04956 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -2.518875 0. 0. ]
[ 0. 0. 0. 0. -2.518875 0. ]
[ 0. 0. 0. 0. 0. -0.78653 ]] |
mp-18876 | K3CrO8 | 12 | -42m | 121 | 181.956598 | Full Formula (K3 Cr1 O8)
Reduced Formula: K3CrO8
abc : 6.209765 6.209765 6.209765
angles: 101.887923 113.390830 113.390834
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 O 0.587372 0.809934 0.809934
1 O 0 0.190066 0.777438
2 O 0 ... | #generated using pymatgen
data_K3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20976466
_cell_length_b 6.20976467
_cell_length_c 6.20976467
_cell_angle_alpha 101.88792334
_cell_angle_beta 113.39083192
_cell_angle_gamma 113.39083203
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 12, u'space_group': 121, u'material_id': u'mp-18876', u'point_group': u'-42m', u'volume': 181.95659767522864, u'kpoint_density': 2000, u'formula': u'K3CrO8', u'poscar': u'K3 Cr1 O8\n1.0\n5.708370 -0.036352 -2.444253\n-3.214734 5.146001 -1.321111\n-0.022709 0.036352 6.209617\nO K Cr\n8 3 1\ndirect\n0.587372 ... | K3 Cr1 O8
1.0
5.708370 -0.036352 -2.444253
-3.214734 5.146001 -1.321111
-0.022709 0.036352 6.209617
O K Cr
8 3 1
direct
0.587372 0.809934 0.809934 O
0.000000 0.190066 0.777438 O
0.000000 0.777438 0.190066 O
0.412628 0.222562 0.222562 O
0.268372 0.313222 0.313222 O
0.000000 0.686778 0.955150 O
0.000000 0.955150 0.686778... | 0.210325 | -0.677109 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.089215 0. 0. ]
[ 0. 0. 0. 0. -0.089215 0. ]
[ 0. 0. 0. 0. 0. -0.91445 ]] |
mp-4690 | K3TaO8 | 12 | -42m | 121 | 192.420118 | Full Formula (K3 Ta1 O8)
Reduced Formula: K3TaO8
abc : 6.334974 6.334974 6.334974
angles: 100.798427 113.974051 113.974049
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 O 0.279556 0.325048 0.325048
1 O 0 0.674952 0.954508
2 O 0 ... | #generated using pymatgen
data_K3TaO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33497400
_cell_length_b 6.33497400
_cell_length_c 6.33497400
_cell_angle_alpha 100.79843278
_cell_angle_beta 113.97404572
_cell_angle_gamma 113.97404577
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 12, u'space_group': 121, u'material_id': u'mp-4690', u'point_group': u'-42m', u'volume': 192.42011836371898, u'kpoint_density': 2000, u'formula': u'K3TaO8', u'poscar': u'K3 Ta1 O8\n1.0\n5.790093 -0.006348 -2.570347\n-3.340688 5.248372 -1.194276\n-0.004041 0.006348 6.334970\nO K Ta\n8 3 1\ndirect\n0.279556 0... | K3 Ta1 O8
1.0
5.790093 -0.006348 -2.570347
-3.340688 5.248372 -1.194276
-0.004041 0.006348 6.334970
O K Ta
8 3 1
direct
0.279556 0.325048 0.325048 O
0.000000 0.674952 0.954508 O
0.000000 0.954508 0.674952 O
0.720444 0.045492 0.045492 O
0.424056 0.231288 0.231288 O
0.000000 0.768712 0.192768 O
0.000000 0.192768 0.768712... | 0.325681 | -0.487208 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.13526 0. 0. ]
[ 0. 0. 0. 0. -0.13526 0. ]
[ 0. 0. 0. 0. 0. -1.42177]] |
mp-9808 | Rb3NbO8 | 12 | -42m | 121 | 214.358544 | Full Formula (Rb3 Nb1 O8)
Reduced Formula: Rb3NbO8
abc : 6.557678 6.557678 6.557678
angles: 101.988664 113.337147 113.337152
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 O 0.271893 0.954184 0.954184
1 O 0 0.045816 0.317709
2 O 0 ... | #generated using pymatgen
data_Rb3NbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55767838
_cell_length_b 6.55767838
_cell_length_c 6.55767838
_cell_angle_alpha 101.98867023
_cell_angle_beta 113.33714600
_cell_angle_gamma 113.33714601
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 12, u'space_group': 121, u'material_id': u'mp-9808', u'point_group': u'-42m', u'volume': 214.3585435533529, u'kpoint_density': 2000, u'formula': u'Rb3NbO8', u'poscar': u'Rb3 Nb1 O8\n1.0\n6.023276 -0.008387 -2.592917\n-3.411237 5.429979 -1.371836\n-0.005269 0.008387 6.557671\nO Rb Nb\n8 3 1\ndirect\n0.271893... | Rb3 Nb1 O8
1.0
6.023276 -0.008387 -2.592917
-3.411237 5.429979 -1.371836
-0.005269 0.008387 6.557671
O Rb Nb
8 3 1
direct
0.271893 0.954184 0.954184 O
0.000000 0.045816 0.317709 O
0.000000 0.317709 0.045816 O
0.728107 0.682291 0.682291 O
0.590337 0.774445 0.774445 O
0.000000 0.225555 0.815892 O
0.000000 0.815892 0.2255... | 0.143989 | -0.841671 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.083265 0. 0. ]
[0. 0. 0. 0. 0.083265 0. ]
[0. 0. 0. 0. 0. 0.58166 ]] |
mp-5461 | Rb3TaO8 | 12 | -42m | 121 | 213.844754 | Full Formula (Rb3 Ta1 O8)
Reduced Formula: Rb3TaO8
abc : 6.555095 6.555096 6.555096
angles: 101.634670 113.525968 113.525971
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 O 0.591888 0.814834 0.814834
1 O 0 0.185166 0.777054
2 O 0 ... | #generated using pymatgen
data_Rb3TaO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55509567
_cell_length_b 6.55509566
_cell_length_c 6.55509566
_cell_angle_alpha 101.63466730
_cell_angle_beta 113.52597071
_cell_angle_gamma 113.52597070
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 12, u'space_group': 121, u'material_id': u'mp-5461', u'point_group': u'-42m', u'volume': 213.84475389524394, u'kpoint_density': 2000, u'formula': u'Rb3TaO8', u'poscar': u'Rb3 Ta1 O8\n1.0\n6.008910 0.005224 -2.619589\n-3.432790 5.427117 -1.315915\n0.003305 -0.005224 6.555093\nO Rb Ta\n8 3 1\ndirect\n0.591888... | Rb3 Ta1 O8
1.0
6.008910 0.005224 -2.619589
-3.432790 5.427117 -1.315915
0.003305 -0.005224 6.555093
O Rb Ta
8 3 1
direct
0.591888 0.814834 0.814834 O
0.000000 0.185166 0.777054 O
0.000000 0.777054 0.185166 O
0.408112 0.222946 0.222946 O
0.268817 0.314918 0.314918 O
0.000000 0.685082 0.953899 O
0.000000 0.953899 0.68508... | 0.140254 | -0.853085 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.09268 0. 0. ]
[ 0. 0. 0. 0. -0.09268 0. ]
[ 0. 0. 0. 0. 0. -0.54342]] |
mp-14175 | K3NbO8 | 12 | -42m | 121 | 192.961219 | Full Formula (K3 Nb1 O8)
Reduced Formula: K3NbO8
abc : 6.338354 6.338354 6.338354
angles: 101.114611 113.804292 113.804301
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 O 0.574342 0.808147 0.808147
1 O 0 0.191853 0.766195
2 O 0 ... | #generated using pymatgen
data_K3NbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33835400
_cell_length_b 6.33835400
_cell_length_c 6.33835400
_cell_angle_alpha 101.11460816
_cell_angle_beta 113.80429763
_cell_angle_gamma 113.80429762
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 12, u'space_group': 121, u'material_id': u'mp-14175', u'point_group': u'-42m', u'volume': 192.96121914004772, u'kpoint_density': 2000, u'formula': u'K3NbO8', u'poscar': u'K3 Nb1 O8\n1.0\n5.800812 -0.006516 -2.554460\n-3.330809 5.250614 -1.229429\n-0.004133 0.006516 6.338349\nO K Nb\n8 3 1\ndirect\n0.574342 ... | K3 Nb1 O8
1.0
5.800812 -0.006516 -2.554460
-3.330809 5.250614 -1.229429
-0.004133 0.006516 6.338349
O K Nb
8 3 1
direct
0.574342 0.808147 0.808147 O
0.000000 0.191853 0.766195 O
0.000000 0.766195 0.191853 O
0.425658 0.233805 0.233805 O
0.282959 0.327848 0.327848 O
0.000000 0.672152 0.955111 O
0.000000 0.955111 0.672152... | 0.394117 | -0.404375 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.12088 0. 0. ]
[ 0. 0. 0. 0. -0.12088 0. ]
[ 0. 0. 0. 0. 0. -1.80613]] |
mp-561942 | Cs3TaO8 | 12 | -42m | 121 | 241.45395 | Full Formula (Cs3 Ta1 O8)
Reduced Formula: Cs3TaO8
abc : 6.816247 6.816247 6.816247
angles: 102.944892 112.829691 112.829677
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Cs 0 0.5 0.5
1 Cs 0.5 0.25 0.75
2 Cs 0.5 0.75... | #generated using pymatgen
data_Cs3TaO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81624708
_cell_length_b 6.81624761
_cell_length_c 6.81624726
_cell_angle_alpha 102.94488576
_cell_angle_beta 112.82969062
_cell_angle_gamma 112.82968241
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 12, u'space_group': 121, u'material_id': u'mp-561942', u'point_group': u'-42m', u'volume': 241.45394960342546, u'kpoint_density': 2000, u'formula': u'Cs3TaO8', u'poscar': u'Cs3 Ta1 O8\n1.0\n6.278885 0.013951 -2.652666\n-3.521832 5.636942 -1.510897\n0.008716 -0.013951 6.816227\nCs Ta O\n3 1 8\ndirect\n0.0000... | Cs3 Ta1 O8
1.0
6.278885 0.013951 -2.652666
-3.521832 5.636942 -1.510897
0.008716 -0.013951 6.816227
Cs Ta O
3 1 8
direct
0.000000 0.500000 0.500000 Cs
0.500000 0.250000 0.750000 Cs
0.500000 0.750000 0.250000 Cs
0.000000 0.000000 0.000000 Ta
0.744105 0.048522 0.048522 O
1.000000 0.786074 0.175407 O
0.000000 0.695584 0.9... | 0.058268 | -1.23457 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.04123 0. 0. ]
[ 0. 0. 0. 0. -0.04123 0. ]
[ 0. 0. 0. 0. 0. -0.22031]] |
mp-42264 | K2MnH4(Cl2O)2 | 13 | -42m | 121 | 231.036773 | Full Formula (K2 Mn1 H4 Cl4 O2)
Reduced Formula: K2MnH4(Cl2O)2
abc : 6.715905 6.715905 6.715905
angles: 103.078855 112.758886 112.758890
Sites (13)
# SP a b c
--- ---- -------- -------- --------
0 Cl 0 0.760677 0.249076
1 Cl 0.511602 0.750924 0.750924
2 ... | #generated using pymatgen
data_K2MnH4(Cl2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71590523
_cell_length_b 6.71590496
_cell_length_c 6.71590513
_cell_angle_alpha 103.07885290
_cell_angle_beta 112.75889013
_cell_angle_gamma 112.75889077
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | {u'nsites': 13, u'space_group': 121, u'material_id': u'mp-42264', u'point_group': u'-42m', u'volume': 231.03677338365557, u'kpoint_density': 2000, u'formula': u'K2MnH4(Cl2O)2', u'poscar': u'K2 Mn1 H4 Cl4 O2\n1.0\n6.715766 -0.022687 -0.036774\n-2.576977 6.201711 0.036774\n-2.576977 -2.749526 5.559018\nCl H K Mn O\n4 4 2... | K2 Mn1 H4 Cl4 O2
1.0
6.715766 -0.022687 -0.036774
-2.576977 6.201711 0.036774
-2.576977 -2.749526 5.559018
Cl H K Mn O
4 4 2 1 2
direct
0.000000 0.760677 0.249076 Cl
0.511602 0.750924 0.750924 Cl
0.488398 0.239323 0.239323 Cl
0.000000 0.249076 0.760677 Cl
0.149931 0.408705 0.408705 H
1.000000 0.591295 0.741226 H
1.0000... | 0.013508 | -1.869409 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.05847 0. 0. ]
[ 0. 0. 0. 0. -0.05847 0. ]
[ 0. 0. 0. 0. 0. 0.18713]] |
mp-3589 | BPO4 | 6 | -4 | 82 | 66.196994 | Full Formula (B1 P1 O4)
Reduced Formula: BPO4
abc : 4.441995 4.441995 4.595775
angles: 118.899146 118.899139 90.000000
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 B 0.25 0.75 0.5
1 O 0.131554 0.742643 0.746248
2 O 0.257357 0.3853... | #generated using pymatgen
data_BPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44199463
_cell_length_b 4.44199463
_cell_length_c 4.59577509
_cell_angle_alpha 118.89914811
_cell_angle_beta 118.89914823
_cell_angle_gamma 89.99999996
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | {u'nsites': 6, u'space_group': 82, u'material_id': u'mp-3589', u'point_group': u'-4', u'volume': 66.19699425034973, u'kpoint_density': 2000, u'formula': u'BPO4', u'poscar': u'B1 P1 O4\n1.0\n3.890428 0.000000 -2.143802\n-1.181332 3.706735 -2.143802\n-0.003401 -0.004654 4.595771\nB O P\n1 4 1\ndirect\n0.250000 0.750000 0... | B1 P1 O4
1.0
3.890428 0.000000 -2.143802
-1.181332 3.706735 -2.143802
-0.003401 -0.004654 4.595771
B O P
1 4 1
direct
0.250000 0.750000 0.500000 B
0.131554 0.742643 0.746248 O
0.257357 0.385306 0.253752 O
0.614694 0.003606 0.746248 O
0.996394 0.868446 0.253752 O
0.000000 0.000000 0.000000 P
| 0.155476 | -0.808337 | [1.0, -0.14286000000000001, 0.7142900000000001] | [[ 0. 0. 0. 0.031605 0.162785 0. ]
[ 0. 0. 0. -0.162785 0.031605 0. ]
[ 0.234835 -0.234835 0. 0. 0. -0.22194 ]] |
mp-5046 | BeSO4 | 6 | -4 | 82 | 72.62872 | Full Formula (Be1 S1 O4)
Reduced Formula: BeSO4
abc : 4.557883 4.557883 4.754973
angles: 118.638088 118.638099 90.000001
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Be 0.25 0.75 0.5
1 S 0 0 0
2 O 0.250607 0.35351 0... | #generated using pymatgen
data_BeSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55788290
_cell_length_b 4.55788341
_cell_length_c 4.75497240
_cell_angle_alpha 118.63809264
_cell_angle_beta 118.63809612
_cell_angle_gamma 89.99999558
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 6, u'space_group': 82, u'material_id': u'mp-5046', u'point_group': u'-4', u'volume': 72.62871994373212, u'kpoint_density': 2000, u'formula': u'BeSO4', u'poscar': u'Be1 S1 O4\n1.0\n4.002129 -0.000000 -2.181114\n-1.188682 3.821528 -2.181114\n-0.004004 -0.005438 4.754968\nBe S O\n1 1 4\ndirect\n0.250000 0.7500... | Be1 S1 O4
1.0
4.002129 -0.000000 -2.181114
-1.188682 3.821528 -2.181114
-0.004004 -0.005438 4.754968
Be S O
1 1 4
direct
0.250000 0.750000 0.500000 Be
0.000000 0.000000 0.000000 S
0.250607 0.353510 0.238441 O
0.115069 0.749393 0.761559 O
0.646490 0.012166 0.761559 O
0.987834 0.884931 0.238441 O
| 0.042097 | -1.375749 | [1.0, 0.25, 0.75] | [[ 0. 0. 0. 0.0261 -0.008345 0. ]
[ 0. 0. 0. 0.008345 0.0261 0. ]
[-0.092515 0.092515 0. 0. 0. -0.13906 ]] |
mp-3277 | BAsO4 | 6 | -4 | 82 | 72.32301 | Full Formula (B1 As1 O4)
Reduced Formula: BAsO4
abc : 4.585709 4.585709 4.726816
angles: 119.017309 119.017308 89.999997
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 B 0.25 0.75 0.5
1 O 0.143803 0.71162 0.733342
2 O 0.28838 0.41... | #generated using pymatgen
data_BAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58570922
_cell_length_b 4.58570922
_cell_length_c 4.72681605
_cell_angle_alpha 119.01730747
_cell_angle_beta 119.01730740
_cell_angle_gamma 90.00000005
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 6, u'space_group': 82, u'material_id': u'mp-3277', u'point_group': u'-4', u'volume': 72.32301016983023, u'kpoint_density': 2000, u'formula': u'BAsO4', u'poscar': u'B1 As1 O4\n1.0\n4.021197 -0.000000 -2.204247\n-1.208273 3.835375 -2.204247\n-0.023792 -0.032440 4.726645\nB O As\n1 4 1\ndirect\n0.250000 0.7500... | B1 As1 O4
1.0
4.021197 -0.000000 -2.204247
-1.208273 3.835375 -2.204247
-0.023792 -0.032440 4.726645
B O As
1 4 1
direct
0.250000 0.750000 0.500000 B
0.143803 0.711620 0.733342 O
0.288380 0.410460 0.266658 O
0.589540 0.021722 0.733342 O
0.978278 0.856197 0.266658 O
0.000000 0.000000 0.000000 As
| 0.214414 | -0.668747 | [1.0, -0.14286000000000001, 0.7142900000000001] | [[ 0. 0. 0. -0.022495 0.15198 0. ]
[ 0. 0. 0. -0.15198 -0.022495 0. ]
[ 0.371715 -0.371715 0. 0. 0. -0.34298 ]] |
mp-7849 | AlAsO4 | 6 | -4 | 82 | 101.943674 | Full Formula (Al1 As1 O4)
Reduced Formula: AlAsO4
abc : 5.282980 5.282981 5.282980
angles: 87.578560 121.407730 121.407724
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 O 0.615794 0.99842 0.868138
1 O 0.130281 0.131862 0.747656
2 O 0.38420... | #generated using pymatgen
data_AlAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28298046
_cell_length_b 5.28298046
_cell_length_c 5.28298045
_cell_angle_alpha 87.57856837
_cell_angle_beta 121.40772347
_cell_angle_gamma 121.40772362
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 6, u'space_group': 82, u'material_id': u'mp-7849', u'point_group': u'-4', u'volume': 101.94367399780528, u'kpoint_density': 2000, u'formula': u'AlAsO4', u'poscar': u'Al1 As1 O4\n1.0\n4.573172 -0.184470 -2.638551\n-3.005798 4.344544 -0.001114\n-0.127627 0.184470 5.278216\nO Al As\n4 1 1\ndirect\n0.615794 0.9... | Al1 As1 O4
1.0
4.573172 -0.184470 -2.638551
-3.005798 4.344544 -0.001114
-0.127627 0.184470 5.278216
O Al As
4 1 1
direct
0.615794 0.998420 0.868138 O
0.130281 0.131862 0.747656 O
0.384206 0.252344 0.382625 O
0.869719 0.617375 0.001580 O
0.000000 0.000000 0.000000 Al
0.500000 0.250000 0.750000 As
| 0.108117 | -0.966106 | [1.0, -0.28571, 0.7142900000000001] | [[ 0. 0. 0. 0.0378 -0.08615 0. ]
[ 0. 0. 0. 0.08615 0.0378 0. ]
[-0.152065 0.152065 0. 0. 0. 0.2227 ]] |
mp-7848 | AlPO4 | 6 | -4 | 82 | 96.280506 | Full Formula (Al1 P1 O4)
Reduced Formula: AlPO4
abc : 5.177224 5.177224 5.177224
angles: 87.938237 121.197412 121.197415
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 O 0.638528 0.040096 0.863338
1 O 0.176758 0.136662 0.775191
2 O 0.361472 ... | #generated using pymatgen
data_AlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17722413
_cell_length_b 5.17722414
_cell_length_c 5.17722414
_cell_angle_alpha 87.93822639
_cell_angle_beta 121.19741963
_cell_angle_gamma 121.19741958
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 6, u'space_group': 82, u'material_id': u'mp-7848', u'point_group': u'-4', u'volume': 96.28050568439716, u'kpoint_density': 2000, u'formula': u'AlPO4', u'poscar': u'Al1 P1 O4\n1.0\n4.483704 -0.158356 -2.583597\n-2.949992 4.254545 -0.006442\n-0.109800 0.158355 5.173637\nO Al P\n4 1 1\ndirect\n0.638528 0.04009... | Al1 P1 O4
1.0
4.483704 -0.158356 -2.583597
-2.949992 4.254545 -0.006442
-0.109800 0.158355 5.173637
O Al P
4 1 1
direct
0.638528 0.040096 0.863338 O
0.176758 0.136662 0.775191 O
0.361472 0.224809 0.401567 O
0.823242 0.598433 0.959904 O
0.000000 0.000000 0.000000 Al
0.500000 0.250000 0.750000 P
| 0.157919 | -0.801566 | [1.0, 0.14286000000000001, 0.7142900000000001] | [[ 0. 0. 0. -0.04157 -0.11499 0. ]
[ 0. 0. 0. 0.11499 -0.04157 0. ]
[-0.276705 0.276705 0. 0. 0. -0.16156 ]] |
mp-778780 | VBO4 | 6 | -4 | 82 | 87.515406 | Full Formula (V1 B1 O4)
Reduced Formula: VBO4
abc : 4.882004 5.039808 4.882004
angles: 61.030482 90.000000 118.969505
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 V 0 0 0
1 B 0.75 0.5 0.75
2 O 0.40945 0.270638 0.... | #generated using pymatgen
data_VBO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88200385
_cell_length_b 5.03980861
_cell_length_c 4.88200385
_cell_angle_alpha 61.03048020
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.96950667
_symmetry_Int_Tables_number 1
_chemical_formula_structural VB... | {u'nsites': 6, u'space_group': 82, u'material_id': u'mp-778780', u'point_group': u'-4', u'volume': 87.51540565553073, u'kpoint_density': 2000, u'formula': u'VBO4', u'poscar': u'V1 B1 O4\n1.0\n0.000000 4.882004 0.000000\n2.441002 -2.441001 3.671878\n4.882004 -0.000000 0.000000\nV B O\n1 1 4\ndirect\n0.000000 0.000000 0.... | V1 B1 O4
1.0
0.000000 4.882004 0.000000
2.441002 -2.441001 3.671878
4.882004 -0.000000 0.000000
V B O
1 1 4
direct
0.000000 0.000000 0.000000 V
0.750000 0.500000 0.750000 B
0.409450 0.270638 0.965444 O
0.763917 0.729362 0.409450 O
0.861189 0.270638 0.763917 O
0.965444 0.729362 0.861189 O
| 0.01926 | -1.715344 | [1.0, 0.6666700000000001, 0.83333] | [[ 0. 0. 0. -0.047835 -0.089965 0. ]
[ 0. 0. 0. 0.089965 -0.047835 0. ]
[ 0.07136 -0.07136 0. 0. 0. 0.00273 ]] |
mp-8873 | LiGeBO4 | 7 | -4 | 82 | 72.728002 | Full Formula (Li1 Ge1 B1 O4)
Reduced Formula: LiGeBO4
abc : 4.561494 4.561493 4.756144
angles: 118.655159 118.655154 90.000004
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0.5 0
1 B 0.25 0.75 0.5
2 O 0.154421 0.699... | #generated using pymatgen
data_LiGeBO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56149343
_cell_length_b 4.56149343
_cell_length_c 4.75614414
_cell_angle_alpha 118.65516189
_cell_angle_beta 118.65516200
_cell_angle_gamma 90.00000002
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-8873', u'point_group': u'-4', u'volume': 72.72800154201934, u'kpoint_density': 2000, u'formula': u'LiGeBO4', u'poscar': u'Li1 Ge1 B1 O4\n1.0\n4.003010 -0.000000 -2.187038\n-1.194885 3.820515 -2.187038\n-0.000435 -0.000592 4.756144\nLi B O Ge\n1 1 4 1\ndirect\n0.50... | Li1 Ge1 B1 O4
1.0
4.003010 -0.000000 -2.187038
-1.194885 3.820515 -2.187038
-0.000435 -0.000592 4.756144
Li B O Ge
1 1 4 1
direct
0.500000 0.500000 0.000000 Li
0.250000 0.750000 0.500000 B
0.154421 0.699336 0.734803 O
0.580383 0.035468 0.734803 O
0.964532 0.845579 0.265197 O
0.300664 0.419617 0.265197 O
0.000000 0.0000... | 0.186009 | -0.730466 | [1.0, -0.57143, 0.8571400000000001] | [[ 0. 0. 0. -0.157195 0.13503 0. ]
[ 0. 0. 0. -0.13503 -0.157195 0. ]
[ 0.13118 -0.13118 0. 0. 0. -0.49571 ]] |
mp-8874 | LiSiBO4 | 7 | -4 | 82 | 68.410011 | Full Formula (Li1 Si1 B1 O4)
Reduced Formula: LiSiBO4
abc : 4.454347 4.454347 4.669951
angles: 118.484163 118.484159 90.000002
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0.5 0
1 B 0.25 0.75 0.5
2 O 0.14375 0.719... | #generated using pymatgen
data_LiSiBO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45434753
_cell_length_b 4.45434753
_cell_length_c 4.66995131
_cell_angle_alpha 118.48416384
_cell_angle_beta 118.48416380
_cell_angle_gamma 89.99999999
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-8874', u'point_group': u'-4', u'volume': 68.41001071478529, u'kpoint_density': 2000, u'formula': u'LiSiBO4', u'poscar': u'Li1 Si1 B1 O4\n1.0\n3.915050 0.000000 -2.124522\n-1.152883 3.741454 -2.124522\n0.000207 0.000280 4.669951\nLi B O Si\n1 1 4 1\ndirect\n0.50000... | Li1 Si1 B1 O4
1.0
3.915050 0.000000 -2.124522
-1.152883 3.741454 -2.124522
0.000207 0.000280 4.669951
Li B O Si
1 1 4 1
direct
0.500000 0.500000 0.000000 Li
0.250000 0.750000 0.500000 B
0.143750 0.719931 0.743558 O
0.599808 0.023627 0.743558 O
0.976373 0.856250 0.256442 O
0.280069 0.400192 0.256442 O
0.000000 0.000000 ... | 0.150988 | -0.821058 | [1.0, -0.6000000000000001, 0.8] | [[ 0. 0. 0. -0.13214 0.17143 0. ]
[ 0. 0. 0. -0.17143 -0.13214 0. ]
[ 0.028645 -0.028645 0. 0. 0. -0.41201 ]] |
mp-677335 | GaPO4 | 6 | -4 | 82 | 95.415065 | Full Formula (Ga1 P1 O4)
Reduced Formula: GaPO4
abc : 5.151269 5.151268 5.086724
angles: 60.413625 60.413617 59.172752
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0 0 0
1 P 0.25 0.25 0.25
2 O 0.25614 0.010087 ... | #generated using pymatgen
data_GaPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15126948
_cell_length_b 5.15126898
_cell_length_c 5.08672407
_cell_angle_alpha 60.41362069
_cell_angle_beta 60.41362386
_cell_angle_gamma 59.17274742
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga... | {u'nsites': 6, u'space_group': 82, u'material_id': u'mp-677335', u'point_group': u'-4', u'volume': 95.41506473550197, u'kpoint_density': 2000, u'formula': u'GaPO4', u'poscar': u'Ga1 P1 O4\n1.0\n4.479301 0.052374 2.543363\n1.542479 4.205667 2.543362\n-0.000000 0.000000 5.086724\nGa P O\n1 1 4\ndirect\n0.000000 0.000000 ... | Ga1 P1 O4
1.0
4.479301 0.052374 2.543363
1.542479 4.205667 2.543362
-0.000000 0.000000 5.086724
Ga P O
1 1 4
direct
0.000000 0.000000 0.000000 Ga
0.250000 0.250000 0.250000 P
0.256140 0.010087 0.146489 O
0.010087 0.256140 0.587285 O
0.146489 0.587285 0.010087 O
0.587285 0.146489 0.256140 O
| 0.150166 | -0.823428 | [1.0, -0.16667, 0.6666700000000001] | [[ 0. 0. 0. -0.018275 0.051205 0. ]
[ 0. 0. 0. -0.051205 -0.018275 0. ]
[ 0.312325 -0.312325 0. 0. 0. -0.25707 ]] |
mp-764338 | FePO4 | 6 | -4 | 82 | 101.980554 | Full Formula (Fe1 P1 O4)
Reduced Formula: FePO4
abc : 5.103494 5.324809 5.103495
angles: 61.365632 90.000000 61.365629
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Fe 0 0 0
1 P 0.25 0.5 0.75
2 O 0.14215 0.275019 ... | #generated using pymatgen
data_FePO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10349417
_cell_length_b 5.32480979
_cell_length_c 5.10349517
_cell_angle_alpha 61.36563166
_cell_angle_beta 90.00000004
_cell_angle_gamma 61.36562988
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | {u'nsites': 6, u'space_group': 82, u'material_id': u'mp-764338', u'point_group': u'-4', u'volume': 101.98055384416222, u'kpoint_density': 2000, u'formula': u'FePO4', u'poscar': u'Fe1 P1 O4\n1.0\n5.103494 0.000000 0.000000\n2.551747 4.673128 0.063697\n-0.000000 2.727956 4.313226\nFe P O\n1 1 4\ndirect\n0.000000 0.000000... | Fe1 P1 O4
1.0
5.103494 0.000000 0.000000
2.551747 4.673128 0.063697
-0.000000 2.727956 4.313226
Fe P O
1 1 4
direct
0.000000 0.000000 0.000000 Fe
0.250000 0.500000 0.750000 P
0.142150 0.275019 0.979983 O
0.582832 0.275019 0.744999 O
0.255001 0.724981 0.857850 O
0.020017 0.724981 0.417168 O
| 0.150473 | -0.822541 | [1.0, 0.14286000000000001, 0.7142900000000001] | [[ 0. 0. 0. 0.05162 0.111585 0. ]
[ 0. 0. 0. -0.111585 0.05162 0. ]
[ 0.255305 -0.255305 0. 0. 0. 0.17337 ]] |
mp-761486 | LiFePO4 | 7 | -4 | 82 | 89.218937 | Full Formula (Li1 Fe1 P1 O4)
Reduced Formula: LiFePO4
abc : 4.932850 5.060664 4.932850
angles: 60.832013 90.000000 119.167974
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0 0.5
1 Fe 0 0 0
2 P 0.75 0.5 ... | #generated using pymatgen
data_LiFePO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93284986
_cell_length_b 5.06066381
_cell_length_c 4.93284986
_cell_angle_alpha 60.83200896
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.16797872
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-761486', u'point_group': u'-4', u'volume': 89.21893728719894, u'kpoint_density': 2000, u'formula': u'LiFePO4', u'poscar': u'Li1 Fe1 P1 O4\n1.0\n-0.000000 4.932850 -0.000000\n2.466425 -2.466424 3.666581\n4.932850 0.000000 -0.000000\nLi Fe P O\n1 1 1 4\ndirect\n0.50... | Li1 Fe1 P1 O4
1.0
-0.000000 4.932850 -0.000000
2.466425 -2.466424 3.666581
4.932850 0.000000 -0.000000
Li Fe P O
1 1 1 4
direct
0.500000 0.000000 0.500000 Li
0.000000 0.000000 0.000000 Fe
0.750000 0.500000 0.750000 P
0.447129 0.259132 0.055250 O
0.685618 0.740868 0.447129 O
0.812003 0.259132 0.685618 O
0.055250 0.74086... | 0.189043 | -0.723439 | [1.0, 0.7142900000000001, 0.8571400000000001] | [[ 0. 0. 0. 0.20077 0.06759 0. ]
[ 0. 0. 0. -0.06759 0.20077 0. ]
[ 0.04363 -0.04363 0. 0. 0. 0.56075]] |
mp-762018 | LiCoPO4 | 7 | -4 | 82 | 86.534507 | Full Formula (Li1 Co1 P1 O4)
Reduced Formula: LiCoPO4
abc : 4.823594 5.046373 4.823594
angles: 61.449898 90.000000 118.550102
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0 0.5
1 Co 0 0 0
2 P 0.75 0.5 ... | #generated using pymatgen
data_LiCoPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82359423
_cell_length_b 5.04637227
_cell_length_c 4.82359423
_cell_angle_alpha 61.44990085
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.55009915
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-762018', u'point_group': u'-4', u'volume': 86.5345069937025, u'kpoint_density': 2000, u'formula': u'LiCoPO4', u'poscar': u'Li1 Co1 P1 O4\n1.0\n0.000000 4.823594 0.000000\n2.411798 -2.411798 3.719185\n4.823594 -0.000000 0.000000\nLi Co P O\n1 1 1 4\ndirect\n0.50000... | Li1 Co1 P1 O4
1.0
0.000000 4.823594 0.000000
2.411798 -2.411798 3.719185
4.823594 -0.000000 0.000000
Li Co P O
1 1 1 4
direct
0.500000 0.000000 0.500000 Li
0.000000 0.000000 0.000000 Co
0.750000 0.500000 0.750000 P
0.441165 0.263096 0.053281 O
0.683623 0.736904 0.441165 O
0.821931 0.263096 0.683623 O
0.053281 0.736904 ... | 0.138035 | -0.860011 | [1.0, 0.7142900000000001, 0.8571400000000001] | [[ 0. 0. 0. 0.19906 0.012535 0. ]
[ 0. 0. 0. -0.012535 0.19906 0. ]
[ 0.072135 -0.072135 0. 0. 0. 0.30215 ]] |
mp-763098 | Li2MnF4 | 7 | -4 | 82 | 98.560099 | Full Formula (Li2 Mn1 F4)
Reduced Formula: Li2MnF4
abc : 4.743729 5.516771 4.743729
angles: 64.536424 90.000000 115.463576
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0 0.5
1 Li 0.75 0.5 0.75
2 Mn 0 0 ... | #generated using pymatgen
data_Li2MnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74372936
_cell_length_b 5.51677072
_cell_length_c 4.74372936
_cell_angle_alpha 64.53642256
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.46357744
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-763098', u'point_group': u'-4', u'volume': 98.56009868744188, u'kpoint_density': 2000, u'formula': u'Li2MnF4', u'poscar': u'Li2 Mn1 F4\n1.0\n0.000000 4.743729 0.000000\n2.371865 -2.371865 4.379871\n4.743729 -0.000000 0.000000\nLi Mn F\n2 1 4\ndirect\n0.500000 0.00... | Li2 Mn1 F4
1.0
0.000000 4.743729 0.000000
2.371865 -2.371865 4.379871
4.743729 -0.000000 0.000000
Li Mn F
2 1 4
direct
0.500000 0.000000 0.500000 Li
0.750000 0.500000 0.750000 Li
0.000000 0.000000 0.000000 Mn
0.408376 0.231417 0.113491 F
0.655092 0.768583 0.408376 F
0.823040 0.231417 0.655092 F
0.113491 0.768583 0.8230... | 0.234528 | -0.629805 | [1.0, 0.7142900000000001, 0.8571400000000001] | [[ 0. 0. 0. 0.321975 0.10653 0. ]
[ 0. 0. 0. -0.10653 0.321975 0. ]
[ 0.085355 -0.085355 0. 0. 0. 0.51291 ]] |
mp-765875 | LiMnPO4 | 7 | -4 | 82 | 91.929421 | Full Formula (Li1 Mn1 P1 O4)
Reduced Formula: LiMnPO4
abc : 4.935148 5.140461 4.935148
angles: 61.312673 90.000000 118.687327
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0 0.5
1 Mn 0 0 0
2 P 0.75 0.5 ... | #generated using pymatgen
data_LiMnPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93514774
_cell_length_b 5.14046147
_cell_length_c 4.93514774
_cell_angle_alpha 61.31266855
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.68733145
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-765875', u'point_group': u'-4', u'volume': 91.92942054936653, u'kpoint_density': 2000, u'formula': u'LiMnPO4', u'poscar': u'Li1 Mn1 P1 O4\n1.0\n-0.000000 4.935148 0.000000\n2.467573 -2.467573 3.774455\n4.935148 0.000000 0.000000\nLi Mn P O\n1 1 1 4\ndirect\n0.5000... | Li1 Mn1 P1 O4
1.0
-0.000000 4.935148 0.000000
2.467573 -2.467573 3.774455
4.935148 0.000000 0.000000
Li Mn P O
1 1 1 4
direct
0.500000 0.000000 0.500000 Li
0.000000 0.000000 0.000000 Mn
0.750000 0.500000 0.750000 P
0.454459 0.265475 0.056085 O
0.678442 0.734525 0.454459 O
0.811016 0.265475 0.678442 O
0.056085 0.734525 ... | 0.22199 | -0.653667 | [1.0, 0.4, 0.8] | [[ 0. 0. 0. 0.232 0.1175 0. ]
[ 0. 0. 0. -0.1175 0.232 0. ]
[ 0.284475 -0.284475 0. 0. 0. 0.36715 ]] |
mp-767069 | LiVSiO4 | 7 | -4 | 82 | 91.007482 | Full Formula (Li1 V1 Si1 O4)
Reduced Formula: LiVSiO4
abc : 4.829083 5.185544 4.829083
angles: 62.249034 90.000000 117.750966
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0 0.5
1 V 0 0 0
2 Si 0.75 0.5 ... | #generated using pymatgen
data_LiVSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82908341
_cell_length_b 5.18554378
_cell_length_c 4.82908341
_cell_angle_alpha 62.24903590
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.75096423
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-767069', u'point_group': u'-4', u'volume': 91.00748197812489, u'kpoint_density': 2000, u'formula': u'LiVSiO4', u'poscar': u'Li1 V1 Si1 O4\n1.0\n0.000000 4.829083 0.000000\n2.414542 -2.414542 3.902543\n4.829083 -0.000000 0.000000\nLi V Si O\n1 1 1 4\ndirect\n0.5000... | Li1 V1 Si1 O4
1.0
0.000000 4.829083 0.000000
2.414542 -2.414542 3.902543
4.829083 -0.000000 0.000000
Li V Si O
1 1 1 4
direct
0.500000 0.000000 0.500000 Li
0.000000 0.000000 0.000000 V
0.750000 0.500000 0.750000 Si
0.420824 0.255971 0.057128 O
0.686900 0.744029 0.420824 O
0.835147 0.255971 0.686900 O
0.057128 0.744029 ... | 0.219852 | -0.65787 | [1.0, 0.6666700000000001, 0.83333] | [[ 0. 0. 0. 0.323795 0.112115 0. ]
[ 0. 0. 0. -0.112115 0.323795 0. ]
[ 0.10867 -0.10867 0. 0. 0. 0.40632 ]] |
mp-753654 | LiSnPO4 | 7 | -4 | 82 | 106.564141 | Full Formula (Li1 Sn1 P1 O4)
Reduced Formula: LiSnPO4
abc : 5.265583 5.265583 5.351175
angles: 60.527723 60.527723 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0.5 0
1 Sn 0 0 0
2 P 0.75 0.25 ... | #generated using pymatgen
data_LiSnPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26558258
_cell_length_b 5.26558258
_cell_length_c 5.35117589
_cell_angle_alpha 60.52772247
_cell_angle_beta 60.52772235
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-753654', u'point_group': u'-4', u'volume': 106.56414046261486, u'kpoint_density': 2000, u'formula': u'LiSnPO4', u'poscar': u'Li1 Sn1 P1 O4\n1.0\n0.000000 5.265583 0.000000\n5.265583 -0.000000 0.000000\n2.632791 2.632791 -3.843423\nLi Sn P O\n1 1 1 4\ndirect\n0.500... | Li1 Sn1 P1 O4
1.0
0.000000 5.265583 0.000000
5.265583 -0.000000 0.000000
2.632791 2.632791 -3.843423
Li Sn P O
1 1 1 4
direct
0.500000 0.500000 0.000000 Li
0.000000 0.000000 0.000000 Sn
0.750000 0.250000 0.500000 P
0.069661 0.230062 0.271897 O
0.769938 0.341558 0.728103 O
0.658442 0.498041 0.271897 O
0.501959 0.930339 ... | 0.242328 | -0.615596 | [1.0, 0.0, 0.7142900000000001] | [[ 0. 0. 0. 0.01599 -0.54064 0. ]
[ 0. 0. 0. 0.54064 0.01599 0. ]
[-0.08899 0.08899 0. 0. 0. -0.13859]] |
mp-770986 | LiVBO4 | 7 | -4 | 82 | 77.780256 | Full Formula (Li1 V1 B1 O4)
Reduced Formula: LiVBO4
abc : 4.590199 4.915522 4.590199
angles: 62.166179 90.000000 117.833821
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0 0.5
1 V 0 0 0
2 B 0.75 0.5 ... | #generated using pymatgen
data_LiVBO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59019926
_cell_length_b 4.91552148
_cell_length_c 4.59019926
_cell_angle_alpha 62.16618165
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.83381835
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-770986', u'point_group': u'-4', u'volume': 77.78025631631476, u'kpoint_density': 2000, u'formula': u'LiVBO4', u'poscar': u'Li1 V1 B1 O4\n1.0\n0.000000 4.590199 0.000000\n2.295100 -2.295100 3.691529\n4.590199 -0.000000 0.000000\nLi V B O\n1 1 1 4\ndirect\n0.500000 ... | Li1 V1 B1 O4
1.0
0.000000 4.590199 0.000000
2.295100 -2.295100 3.691529
4.590199 -0.000000 0.000000
Li V B O
1 1 1 4
direct
0.500000 0.000000 0.500000 Li
0.000000 0.000000 0.000000 V
0.750000 0.500000 0.750000 B
0.426064 0.272281 0.027732 O
0.699987 0.727719 0.426064 O
0.846217 0.272281 0.699987 O
0.027732 0.727719 0.8... | 0.236009 | -0.627071 | [1.0, 0.6000000000000001, 0.8] | [[ 0. 0. 0. 0.41111 0.330095 0. ]
[ 0. 0. 0. -0.330095 0.41111 0. ]
[-0.05121 0.05121 0. 0. 0. 0.271 ]] |
mp-762631 | LiFeSiO4 | 7 | -4 | 82 | 88.693186 | Full Formula (Li1 Fe1 Si1 O4)
Reduced Formula: LiFeSiO4
abc : 4.541469 5.367025 4.541469
angles: 64.970180 90.000000 115.029832
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0 0.5
1 Fe 0.75 0.5 0.75
2 Si 0 ... | #generated using pymatgen
data_LiFeSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54146872
_cell_length_b 5.36702441
_cell_length_c 4.54146872
_cell_angle_alpha 64.97017953
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.02983237
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-762631', u'point_group': u'-4', u'volume': 88.69318613027161, u'kpoint_density': 2000, u'formula': u'LiFeSiO4', u'poscar': u'Li1 Fe1 Si1 O4\n1.0\n0.000000 4.541469 0.000000\n2.270734 -2.270735 4.300289\n4.541469 -0.000000 0.000000\nLi Fe Si O\n1 1 1 4\ndirect\n0.5... | Li1 Fe1 Si1 O4
1.0
0.000000 4.541469 0.000000
2.270734 -2.270735 4.300289
4.541469 -0.000000 0.000000
Li Fe Si O
1 1 1 4
direct
0.500000 0.000000 0.500000 Li
0.750000 0.500000 0.750000 Fe
0.000000 0.000000 0.000000 Si
0.346436 0.216592 0.074881 O
0.708527 0.783408 0.346436 O
0.870155 0.216592 0.708527 O
0.074881 0.7834... | 0.184843 | -0.733197 | [1.0, -0.4, 0.8] | [[ 0. 0. 0. 0.22748 -0.079215 0. ]
[ 0. 0. 0. 0.079215 0.22748 0. ]
[-0.259375 0.259375 0. 0. 0. 0.22896 ]] |
mp-762221 | LiCoSiO4 | 7 | -4 | 82 | 85.826563 | Full Formula (Li1 Co1 Si1 O4)
Reduced Formula: LiCoSiO4
abc : 4.484648 5.316660 4.484648
angles: 65.054619 90.000000 114.945393
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0 0.5
1 Co 0.75 0.5 0.75
2 Si 0 ... | #generated using pymatgen
data_LiCoSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48464790
_cell_length_b 5.31666020
_cell_length_c 4.48464790
_cell_angle_alpha 65.05461670
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.94539518
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-762221', u'point_group': u'-4', u'volume': 85.82656263902656, u'kpoint_density': 2000, u'formula': u'LiCoSiO4', u'poscar': u'Li1 Co1 Si1 O4\n1.0\n0.000000 4.484648 0.000000\n2.242323 -2.242324 4.267416\n4.484648 0.000000 0.000000\nLi Co Si O\n1 1 1 4\ndirect\n0.50... | Li1 Co1 Si1 O4
1.0
0.000000 4.484648 0.000000
2.242323 -2.242324 4.267416
4.484648 0.000000 0.000000
Li Co Si O
1 1 1 4
direct
0.500000 0.000000 0.500000 Li
0.750000 0.500000 0.750000 Co
0.000000 0.000000 0.000000 Si
0.351459 0.214808 0.076698 O
0.708495 0.785192 0.351459 O
0.863349 0.214808 0.708495 O
0.076698 0.78519... | 0.150095 | -0.823634 | [1.0, -0.6666700000000001, 0.83333] | [[ 0. 0. 0. 0.260065 -0.07411 0. ]
[ 0. 0. 0. 0.07411 0.260065 0. ]
[-0.067415 0.067415 0. 0. 0. 0.20706 ]] |
mp-20790 | InPS4 | 6 | -4 | 82 | 154.396812 | Full Formula (In1 P1 S4)
Reduced Formula: InPS4
abc : 5.772129 5.772129 6.175249
angles: 117.863067 117.863065 90.000007
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 P 0.75 0.25 0.5
1 S 0.437101 0.363232 0.263601
2 S 0.8265 0.90... | #generated using pymatgen
data_InPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77212914
_cell_length_b 5.77212914
_cell_length_c 6.17524933
_cell_angle_alpha 117.86306489
_cell_angle_beta 117.86306493
_cell_angle_gamma 89.99999996
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 6, u'space_group': 82, u'material_id': u'mp-20790', u'point_group': u'-4', u'volume': 154.39681225198063, u'kpoint_density': 2000, u'formula': u'InPS4', u'poscar': u'In1 P1 S4\n1.0\n5.105544 -0.000001 -2.692748\n-1.420200 4.904040 -2.692749\n-0.005948 -0.007914 6.175241\nP S In\n1 4 1\ndirect\n0.750000 0.25... | In1 P1 S4
1.0
5.105544 -0.000001 -2.692748
-1.420200 4.904040 -2.692749
-0.005948 -0.007914 6.175241
P S In
1 4 1
direct
0.750000 0.250000 0.500000 P
0.437101 0.363232 0.263601 S
0.826500 0.900368 0.263601 S
0.099632 0.562899 0.736399 S
0.636768 0.173500 0.736399 S
0.000000 0.000000 0.000000 In
| 0.068301 | -1.165573 | [1.0, 0.14286000000000001, 0.7142900000000001] | [[ 0. 0. 0. 0.02632 -0.005765 0. ]
[ 0. 0. 0. 0.005765 0.02632 0. ]
[-0.16604 0.16604 0. 0. 0. -0.14206 ]] |
mp-22304 | Cd(InSe2)2 | 7 | -4 | 82 | 212.015731 | Full Formula (Cd1 In2 Se4)
Reduced Formula: Cd(InSe2)2
abc : 5.990900 5.990900 7.269169
angles: 114.335310 114.335313 90.000006
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Se 0.863273 0.901453 0.273222
1 Se 0.62823 0.136727 0.726778
2 Se 0.... | #generated using pymatgen
data_Cd(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99090026
_cell_length_b 5.99090026
_cell_length_c 7.26916870
_cell_angle_alpha 114.33531423
_cell_angle_beta 114.33531429
_cell_angle_gamma 89.99999995
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-22304', u'point_group': u'-4', u'volume': 212.0157310906325, u'kpoint_density': 2000, u'formula': u'Cd(InSe2)2', u'poscar': u'Cd1 In2 Se4\n1.0\n5.470906 -0.000000 -2.441326\n-1.089413 5.361342 -2.441326\n-0.036482 -0.044640 7.268940\nSe Cd In\n4 1 2\ndirect\n0.863... | Cd1 In2 Se4
1.0
5.470906 -0.000000 -2.441326
-1.089413 5.361342 -2.441326
-0.036482 -0.044640 7.268940
Se Cd In
4 1 2
direct
0.863273 0.901453 0.273222 Se
0.628230 0.136727 0.726778 Se
0.098547 0.590051 0.726778 Se
0.409949 0.371770 0.273222 Se
0.000000 0.000000 0.000000 Cd
0.500000 0.500000 0.000000 In
0.250000 0.7500... | 0.086248 | -1.064251 | [1.0, 0.7142900000000001, 0.8571400000000001] | [[ 0. 0. 0. -0.1306 -0.02818 0. ]
[ 0. 0. 0. 0.02818 -0.1306 0. ]
[-0.02748 0.02748 0. 0. 0. -0.17446]] |
mp-20025 | Mn(GaS2)2 | 7 | -4 | 82 | 158.366724 | Full Formula (Mn1 Ga2 S4)
Reduced Formula: Mn(GaS2)2
abc : 5.518059 5.518059 6.501957
angles: 115.108790 115.108782 89.999994
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 S 0.881548 0.865436 0.242201
1 S 0.623235 0.118452 0.757799
2 S 0.13... | #generated using pymatgen
data_Mn(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51805835
_cell_length_b 5.51805834
_cell_length_c 6.50195709
_cell_angle_alpha 115.10878476
_cell_angle_beta 115.10878479
_cell_angle_gamma 89.99999999
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-20025', u'point_group': u'-4', u'volume': 158.36672440515375, u'kpoint_density': 2000, u'formula': u'Mn(GaS2)2', u'poscar': u'Mn1 Ga2 S4\n1.0\n4.990253 0.000001 -2.355068\n-1.111436 4.864909 -2.355068\n0.017619 0.022097 6.501896\nS Mn Ga\n4 1 2\ndirect\n0.881548 0... | Mn1 Ga2 S4
1.0
4.990253 0.000001 -2.355068
-1.111436 4.864909 -2.355068
0.017619 0.022097 6.501896
S Mn Ga
4 1 2
direct
0.881548 0.865436 0.242201 S
0.623235 0.118452 0.757799 S
0.134564 0.639348 0.757799 S
0.360652 0.376765 0.242201 S
0.750000 0.250000 0.500000 Mn
0.250000 0.750000 0.500000 Ga
0.000000 0.000000 0.0000... | 0.048602 | -1.313346 | [1.0, -0.8571400000000001, 1.0] | [[ 0. 0. 0. -0.047315 -0.01984 0. ]
[ 0. 0. 0. 0.01984 -0.047315 0. ]
[ 0.032585 -0.032585 0. 0. 0. -0.15785 ]] |
mp-3772 | Cd(GaSe2)2 | 7 | -4 | 82 | 189.71856 | Full Formula (Cd1 Ga2 Se4)
Reduced Formula: Cd(GaSe2)2
abc : 5.875322 5.875322 6.889534
angles: 115.238976 115.238979 89.999999
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.25 0.75 0.5
1 Ga 0.5 0.5 0
2 Se 0.86526 0.87... | #generated using pymatgen
data_Cd(GaSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87532228
_cell_length_b 5.87532228
_cell_length_c 6.88953419
_cell_angle_alpha 115.23897795
_cell_angle_beta 115.23897785
_cell_angle_gamma 90.00000001
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-3772', u'point_group': u'-4', u'volume': 189.71856031782937, u'kpoint_density': 2000, u'formula': u'Cd(GaSe2)2', u'poscar': u'Cd1 Ga2 Se4\n1.0\n5.315203 -0.000000 -2.503602\n-1.179263 5.182733 -2.503602\n-0.002080 -0.002606 6.889533\nGa Se Cd\n2 4 1\ndirect\n0.250... | Cd1 Ga2 Se4
1.0
5.315203 -0.000000 -2.503602
-1.179263 5.182733 -2.503602
-0.002080 -0.002606 6.889533
Ga Se Cd
2 4 1
direct
0.250000 0.750000 0.500000 Ga
0.500000 0.500000 0.000000 Ga
0.865260 0.875888 0.275842 Se
0.410581 0.399954 0.275842 Se
0.124112 0.589419 0.724158 Se
0.600046 0.134740 0.724158 Se
0.000000 0.0000... | 0.049385 | -1.306405 | [1.0, -0.8571400000000001, 1.0] | [[ 0. 0. 0. -0.07168 0.02735 0. ]
[ 0. 0. 0. -0.02735 -0.07168 0. ]
[-0.005325 0.005325 0. 0. 0. -0.11038 ]] |
mp-4452 | Cd(GaS2)2 | 7 | -4 | 82 | 165.252793 | Full Formula (Cd1 Ga2 S4)
Reduced Formula: Cd(GaS2)2
abc : 5.645791 5.645790 6.543361
angles: 115.557308 115.557306 89.999992
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 S 0.868521 0.862695 0.270637
1 S 0.592057 0.131479 0.729363
2 S 0.13... | #generated using pymatgen
data_Cd(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64579039
_cell_length_b 5.64579039
_cell_length_c 6.54336135
_cell_angle_alpha 115.55730532
_cell_angle_beta 115.55730534
_cell_angle_gamma 90.00000001
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-4452', u'point_group': u'-4', u'volume': 165.25279335091963, u'kpoint_density': 2000, u'formula': u'Cd(GaS2)2', u'poscar': u'Cd1 Ga2 S4\n1.0\n5.107024 -0.000000 -2.406919\n-1.134370 4.979447 -2.406919\n-0.036965 -0.046333 6.543093\nS Ga Cd\n4 2 1\ndirect\n0.868521... | Cd1 Ga2 S4
1.0
5.107024 -0.000000 -2.406919
-1.134370 4.979447 -2.406919
-0.036965 -0.046333 6.543093
S Ga Cd
4 2 1
direct
0.868521 0.862695 0.270637 S
0.592057 0.131479 0.729363 S
0.137305 0.597884 0.729363 S
0.402116 0.407943 0.270637 S
0.250000 0.750000 0.500000 Ga
0.500000 0.500000 0.000000 Ga
0.000000 0.000000 0.0... | 0.088818 | -1.051499 | [1.0, -0.6666700000000001, 0.83333] | [[ 0. 0. 0. -0.125555 0.065375 0. ]
[ 0. 0. 0. -0.065375 -0.125555 0. ]
[ 0.032915 -0.032915 0. 0. 0. -0.16708 ]] |
mp-3038 | Al2HgSe4 | 7 | -4 | 82 | 188.885449 | Full Formula (Al2 Hg1 Se4)
Reduced Formula: Al2HgSe4
abc : 5.880643 5.880643 6.864695
angles: 115.361313 115.361310 90.000004
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.25 0.75 0.5
1 Al 0.5 0.5 0
2 Se 0.131882 0.1344... | #generated using pymatgen
data_Al2HgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88064262
_cell_length_b 5.88064262
_cell_length_c 6.86469538
_cell_angle_alpha 115.36131341
_cell_angle_beta 115.36131345
_cell_angle_gamma 89.99999999
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-3038', u'point_group': u'-4', u'volume': 188.88544914803688, u'kpoint_density': 2000, u'formula': u'Al2HgSe4', u'poscar': u'Al2 Hg1 Se4\n1.0\n5.323882 -0.000000 -2.497647\n-1.171747 5.193335 -2.497647\n-0.027375 -0.034240 6.864555\nAl Se Hg\n2 4 1\ndirect\n0.25000... | Al2 Hg1 Se4
1.0
5.323882 -0.000000 -2.497647
-1.171747 5.193335 -2.497647
-0.027375 -0.034240 6.864555
Al Se Hg
2 4 1
direct
0.250000 0.750000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.131882 0.134489 0.723743 Se
0.591861 0.589254 0.723743 Se
0.865511 0.408139 0.276257 Se
0.410746 0.868118 0.276257 Se
0.000000 0.0000... | 0.113456 | -0.945173 | [1.0, 0.5, 0.75] | [[ 0. 0. 0. 0.18437 0.11997 0. ]
[ 0. 0. 0. -0.11997 0.18437 0. ]
[ 0.046415 -0.046415 0. 0. 0. 0.11995 ]] |
mp-20261 | Mn(GaSe2)2 | 7 | -4 | 82 | 179.245834 | Full Formula (Mn1 Ga2 Se4)
Reduced Formula: Mn(GaSe2)2
abc : 5.716200 5.716201 6.814006
angles: 114.799552 114.799545 90.000004
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Mn 0 0 0
1 Ga 0.5 0.5 0
2 Ga 0.25 0.75 ... | #generated using pymatgen
data_Mn(GaSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71620018
_cell_length_b 5.71620018
_cell_length_c 6.81400587
_cell_angle_alpha 114.79954742
_cell_angle_beta 114.79954736
_cell_angle_gamma 89.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-20261', u'point_group': u'-4', u'volume': 179.24583416873776, u'kpoint_density': 2000, u'formula': u'Mn(GaSe2)2', u'poscar': u'Mn1 Ga2 Se4\n1.0\n5.180050 -0.000001 -2.417028\n-1.127793 5.055789 -2.417029\n0.025459 0.031764 6.813884\nMn Ga Se\n1 2 4\ndirect\n0.0000... | Mn1 Ga2 Se4
1.0
5.180050 -0.000001 -2.417028
-1.127793 5.055789 -2.417029
0.025459 0.031764 6.813884
Mn Ga Se
1 2 4
direct
0.000000 0.000000 0.000000 Mn
0.500000 0.500000 0.000000 Ga
0.250000 0.750000 0.500000 Ga
0.400393 0.381001 0.267889 Se
0.113111 0.599607 0.732111 Se
0.618999 0.132504 0.732111 Se
0.867496 0.886889... | 0.031036 | -1.508134 | [1.0, 0.57143, 0.8571400000000001] | [[ 0. 0. 0. -0.020275 -0.04056 0. ]
[ 0. 0. 0. 0.04056 -0.020275 0. ]
[-0.001655 0.001655 0. 0. 0. -0.09721 ]] |
mp-5350 | Zn(GaS2)2 | 7 | -4 | 82 | 151.243686 | Full Formula (Zn1 Ga2 S4)
Reduced Formula: Zn(GaS2)2
abc : 5.372712 5.374233 6.473799
angles: 114.568371 114.534201 90.007731
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.999194 0.999206 5.4e-05
1 Ga 0.749574 0.250384 0.500147
2 S 0.129... | #generated using pymatgen
data_Zn(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37271241
_cell_length_b 5.37423267
_cell_length_c 6.47379930
_cell_angle_alpha 114.56837303
_cell_angle_beta 114.53419582
_cell_angle_gamma 90.00773440
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-5350', u'point_group': u'-4', u'volume': 151.24368553877423, u'kpoint_density': 2000, u'formula': u'Zn(GaS2)2', u'poscar': u'Zn1 Ga2 S4\n1.0\n5.365501 -0.007513 -0.278175\n-0.007701 5.366955 -0.279484\n-2.409839 -2.412203 5.503093\nGa S Zn\n2 4 1\ndirect\n0.999194... | Zn1 Ga2 S4
1.0
5.365501 -0.007513 -0.278175
-0.007701 5.366955 -0.279484
-2.409839 -2.412203 5.503093
Ga S Zn
2 4 1
direct
0.999194 0.999206 0.000054 Ga
0.749574 0.250384 0.500147 Ga
0.129573 0.621657 0.759486 S
0.378328 0.368915 0.238901 S
0.630611 0.139896 0.760938 S
0.861567 0.870294 0.240604 S
0.251152 0.749648 0.4... | 0.043856 | -1.357971 | [1.0, -0.8571400000000001, 1.0] | [[ 0. 0. 0. -0.062015 0.017055 0. ]
[ 0. 0. 0. -0.017055 -0.062015 0. ]
[ 0.002055 -0.002055 0. 0. 0. -0.10144 ]] |
mp-5928 | Al2CdS4 | 7 | -4 | 82 | 163.082929 | Full Formula (Al2 Cd1 S4)
Reduced Formula: Al2CdS4
abc : 5.639496 5.639495 6.495838
angles: 115.727109 115.727108 89.999994
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.25 0.75 0.5
1 Al 0 0 0
2 S 0.914657 0.898336... | #generated using pymatgen
data_Al2CdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63949553
_cell_length_b 5.63949553
_cell_length_c 6.49583818
_cell_angle_alpha 115.72710339
_cell_angle_beta 115.72710338
_cell_angle_gamma 89.99999996
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-5928', u'point_group': u'-4', u'volume': 163.0829286846974, u'kpoint_density': 2000, u'formula': u'Al2CdS4', u'poscar': u'Al2 Cd1 S4\n1.0\n5.094883 -0.000000 -2.417867\n-1.147441 4.963991 -2.417867\n-0.038588 -0.048525 6.495542\nAl S Cd\n2 4 1\ndirect\n0.250000 0.... | Al2 Cd1 S4
1.0
5.094883 -0.000000 -2.417867
-1.147441 4.963991 -2.417867
-0.038588 -0.048525 6.495542
Al S Cd
2 4 1
direct
0.250000 0.750000 0.500000 Al
0.000000 0.000000 0.000000 Al
0.914657 0.898336 0.268281 S
0.353623 0.369944 0.268281 S
0.101664 0.646377 0.731719 S
0.630056 0.085343 0.731719 S
0.500000 0.500000 0.0... | 0.132069 | -0.879199 | [1.0, 0.6000000000000001, 0.8] | [[ 0. 0. 0. -0.20448 -0.094225 0. ]
[ 0. 0. 0. 0.094225 -0.20448 0. ]
[-0.058525 0.058525 0. 0. 0. -0.20633 ]] |
mp-4809 | Ga2HgS4 | 7 | -4 | 82 | 165.964361 | Full Formula (Ga2 Hg1 S4)
Reduced Formula: Ga2HgS4
abc : 5.648162 5.648163 6.558615
angles: 115.505079 115.505083 90.000003
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 S 0.867251 0.863073 0.273092
1 S 0.589981 0.132749 0.726908
2 S 0.1369... | #generated using pymatgen
data_Ga2HgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64816293
_cell_length_b 5.64816292
_cell_length_c 6.55861437
_cell_angle_alpha 115.50508336
_cell_angle_beta 115.50508338
_cell_angle_gamma 89.99999994
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-4809', u'point_group': u'-4', u'volume': 165.96436137673857, u'kpoint_density': 2000, u'formula': u'Ga2HgS4', u'poscar': u'Ga2 Hg1 S4\n1.0\n5.104008 0.000000 -2.418851\n-1.146323 4.973615 -2.418851\n-0.016986 -0.021346 6.558558\nS Ga Hg\n4 2 1\ndirect\n0.867251 0.... | Ga2 Hg1 S4
1.0
5.104008 0.000000 -2.418851
-1.146323 4.973615 -2.418851
-0.016986 -0.021346 6.558558
S Ga Hg
4 2 1
direct
0.867251 0.863073 0.273092 S
0.589981 0.132749 0.726908 S
0.136927 0.594159 0.726908 S
0.405841 0.410019 0.273092 S
0.250000 0.750000 0.500000 Ga
0.500000 0.500000 0.000000 Ga
0.000000 0.000000 0.00... | 0.138789 | -0.857645 | [1.0, -0.4, 0.8] | [[ 0. 0. 0. -0.17533 0.1658 0. ]
[ 0. 0. 0. -0.1658 -0.17533 0. ]
[ 0.09301 -0.09301 0. 0. 0. -0.15324]] |
mp-3159 | Al2CdSe4 | 7 | -4 | 82 | 188.090209 | Full Formula (Al2 Cd1 Se4)
Reduced Formula: Al2CdSe4
abc : 5.879237 5.879237 6.847876
angles: 115.421519 115.421522 89.999998
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.25 0.75 0.5
1 Al 0.5 0.5 0
2 Se 0.866833 0.8677... | #generated using pymatgen
data_Al2CdSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87923624
_cell_length_b 5.87923624
_cell_length_c 6.84787655
_cell_angle_alpha 115.42152077
_cell_angle_beta 115.42152079
_cell_angle_gamma 89.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-3159', u'point_group': u'-4', u'volume': 188.09020845804642, u'kpoint_density': 2000, u'formula': u'Al2CdSe4', u'poscar': u'Al2 Cd1 Se4\n1.0\n5.312930 0.000000 -2.517578\n-1.192976 5.177261 -2.517578\n-0.008033 -0.010094 6.847864\nAl Se Cd\n2 4 1\ndirect\n0.250000... | Al2 Cd1 Se4
1.0
5.312930 0.000000 -2.517578
-1.192976 5.177261 -2.517578
-0.008033 -0.010094 6.847864
Al Se Cd
2 4 1
direct
0.250000 0.750000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.866833 0.867792 0.273845 Se
0.407012 0.406053 0.273845 Se
0.132208 0.592988 0.726155 Se
0.593947 0.133167 0.726155 Se
0.000000 0.00000... | 0.086795 | -1.061505 | [1.0, -0.6666700000000001, 0.83333] | [[ 0. 0. 0. -0.140245 0.056845 0. ]
[ 0. 0. 0. -0.056845 -0.140245 0. ]
[ 0.025495 -0.025495 0. 0. 0. -0.1396 ]] |
mp-4730 | Ga2HgSe4 | 7 | -4 | 82 | 190.579908 | Full Formula (Ga2 Hg1 Se4)
Reduced Formula: Ga2HgSe4
abc : 5.880594 5.880595 6.903797
angles: 115.207364 115.207369 90.000003
Sites (7)
# SP a b c
--- ---- -------- -------- -------
0 Ga 0.5 0.5 0
1 Ga 0.25 0.75 0.5
2 Se 0.8641 0.876179... | #generated using pymatgen
data_Ga2HgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88059431
_cell_length_b 5.88059432
_cell_length_c 6.90379691
_cell_angle_alpha 115.20736909
_cell_angle_beta 115.20736910
_cell_angle_gamma 89.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-4730', u'point_group': u'-4', u'volume': 190.57990781352044, u'kpoint_density': 2000, u'formula': u'Ga2HgSe4', u'poscar': u'Ga2 Hg1 Se4\n1.0\n5.331413 -0.000001 -2.481415\n-1.154932 5.204815 -2.481416\n-0.029996 -0.037380 6.903631\nGa Se Hg\n2 4 1\ndirect\n0.50000... | Ga2 Hg1 Se4
1.0
5.331413 -0.000001 -2.481415
-1.154932 5.204815 -2.481416
-0.029996 -0.037380 6.903631
Ga Se Hg
2 4 1
direct
0.500000 0.500000 0.000000 Ga
0.250000 0.750000 0.500000 Ga
0.864100 0.876179 0.278060 Se
0.413960 0.401881 0.278060 Se
0.123821 0.586040 0.721940 Se
0.598119 0.135900 0.721940 Se
0.000000 0.0000... | 0.07749 | -1.110754 | [1.0, -0.5, 0.75] | [[ 0. 0. 0. -0.105475 0.10115 0. ]
[ 0. 0. 0. -0.10115 -0.105475 0. ]
[ 0.014685 -0.014685 0. 0. 0. -0.11953 ]] |
mp-10955 | Sn(HgSe2)2 | 7 | -4 | 82 | 211.348658 | Full Formula (Sn1 Hg2 Se4)
Reduced Formula: Sn(HgSe2)2
abc : 5.936520 5.936519 7.320206
angles: 113.921743 113.921752 90.000004
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Se 0.905766 0.345734 0.230648
1 Se 0.115086 0.094234 0.769352
2 Se 0.... | #generated using pymatgen
data_Sn(HgSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93651946
_cell_length_b 5.93651945
_cell_length_c 7.32020593
_cell_angle_alpha 113.92174621
_cell_angle_beta 113.92174621
_cell_angle_gamma 90.00000006
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-10955', u'point_group': u'-4', u'volume': 211.34865809656222, u'kpoint_density': 2000, u'formula': u'Sn(HgSe2)2', u'poscar': u'Sn1 Hg2 Se4\n1.0\n5.419464 0.000000 -2.423155\n-1.083443 5.310060 -2.423154\n0.021527 0.026363 7.320127\nSe Sn Hg\n4 1 2\ndirect\n0.90576... | Sn1 Hg2 Se4
1.0
5.419464 0.000000 -2.423155
-1.083443 5.310060 -2.423154
0.021527 0.026363 7.320127
Se Sn Hg
4 1 2
direct
0.905766 0.345734 0.230648 Se
0.115086 0.094234 0.769352 Se
0.654266 0.675118 0.769352 Se
0.324882 0.884914 0.230648 Se
0.250000 0.750000 0.500000 Sn
0.500000 0.500000 0.000000 Hg
0.750000 0.250000 ... | 0.125737 | -0.900537 | [1.0, 0.8571400000000001, 1.0] | [[ 0. 0. 0. 0.239125 0.023855 0. ]
[ 0. 0. 0. -0.023855 0.239125 0. ]
[ 0.030595 -0.030595 0. 0. 0. 0.16829 ]] |
mp-11175 | LiZnPS4 | 7 | -4 | 82 | 153.98993 | Full Formula (Li1 Zn1 P1 S4)
Reduced Formula: LiZnPS4
abc : 5.820261 5.820260 6.132026
angles: 118.331944 118.331937 89.999996
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0.5 0
1 P 0.25 0.75 0.5
2 S 0.926096 0.412... | #generated using pymatgen
data_LiZnPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82026045
_cell_length_b 5.82026045
_cell_length_c 6.13202601
_cell_angle_alpha 118.33193657
_cell_angle_beta 118.33193648
_cell_angle_gamma 89.99999996
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-11175', u'point_group': u'-4', u'volume': 153.989929590241, u'kpoint_density': 2000, u'formula': u'LiZnPS4', u'poscar': u'Li1 Zn1 P1 S4\n1.0\n5.118574 0.000000 -2.770494\n-1.499565 4.893986 -2.770494\n0.009956 0.013463 6.132003\nLi P S Zn\n1 1 4 1\ndirect\n0.50000... | Li1 Zn1 P1 S4
1.0
5.118574 0.000000 -2.770494
-1.499565 4.893986 -2.770494
0.009956 0.013463 6.132003
Li P S Zn
1 1 4 1
direct
0.500000 0.500000 0.000000 Li
0.250000 0.750000 0.500000 P
0.926096 0.412145 0.269677 S
0.587855 0.656419 0.730323 S
0.142467 0.073904 0.730323 S
0.343581 0.857533 0.269677 S
0.000000 0.000000 ... | 0.035061 | -1.455176 | [1.0, -0.57143, 0.8571400000000001] | [[ 0. 0. 0. -0.01492 -0.032195 0. ]
[ 0. 0. 0. 0.032195 -0.01492 0. ]
[-0.01578 0.01578 0. 0. 0. 0.18513 ]] |
mp-4152 | Ga2CoS4 | 7 | -4 | 82 | 147.218894 | Full Formula (Ga2 Co1 S4)
Reduced Formula: Ga2CoS4
abc : 5.291987 5.291987 6.452680
angles: 114.208673 114.208679 90.000005
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 S 0.874869 0.88634 0.253531
1 S 0.632808 0.125131 0.746469
2 S 0.1136... | #generated using pymatgen
data_Ga2CoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29198729
_cell_length_b 5.29198728
_cell_length_c 6.45268046
_cell_angle_alpha 114.20867693
_cell_angle_beta 114.20867699
_cell_angle_gamma 89.99999995
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-4152', u'point_group': u'-4', u'volume': 147.21889369612677, u'kpoint_density': 2000, u'formula': u'Ga2CoS4', u'poscar': u'Ga2 Co1 S4\n1.0\n4.823807 -0.000001 -2.176239\n-0.981800 4.722836 -2.176239\n0.008288 0.010189 6.452667\nS Co Ga\n4 1 2\ndirect\n0.874869 0.8... | Ga2 Co1 S4
1.0
4.823807 -0.000001 -2.176239
-0.981800 4.722836 -2.176239
0.008288 0.010189 6.452667
S Co Ga
4 1 2
direct
0.874869 0.886340 0.253531 S
0.632808 0.125131 0.746469 S
0.113660 0.621337 0.746469 S
0.378663 0.367192 0.253531 S
0.000000 0.000000 0.000000 Co
0.500000 0.500000 0.000000 Ga
0.250000 0.750000 0.500... | 0.077081 | -1.113053 | [1.0, 0.0, 0.7142900000000001] | [[ 0.0000e+00 0.0000e+00 0.0000e+00 2.0165e-02 -1.2800e-01 0.0000e+00]
[ 0.0000e+00 0.0000e+00 0.0000e+00 1.2800e-01 2.0165e-02 0.0000e+00]
[-7.2275e-02 7.2275e-02 0.0000e+00 0.0000e+00 0.0000e+00 1.1000e-04]] |
mp-15776 | Zn(GaSe2)2 | 7 | -4 | 82 | 175.603559 | Full Formula (Zn1 Ga2 Se4)
Reduced Formula: Zn(GaSe2)2
abc : 5.641808 5.643290 6.808185
angles: 114.505580 114.468401 90.016865
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.998976 0.998812 0.999911
1 Ga 0.74956 0.250704 0.500046
2 Se 0.... | #generated using pymatgen
data_Zn(GaSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64180827
_cell_length_b 5.64329029
_cell_length_c 6.80818420
_cell_angle_alpha 114.50557549
_cell_angle_beta 114.46840812
_cell_angle_gamma 90.01686264
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-15776', u'point_group': u'-4', u'volume': 175.60355944363457, u'kpoint_density': 2000, u'formula': u'Zn(GaSe2)2', u'poscar': u'Zn1 Ga2 Se4\n1.0\n5.633567 -0.009009 -0.304698\n-0.009211 5.634972 -0.306154\n-2.514078 -2.516805 5.804867\nGa Se Zn\n2 4 1\ndirect\n0.99... | Zn1 Ga2 Se4
1.0
5.633567 -0.009009 -0.304698
-0.009211 5.634972 -0.306154
-2.514078 -2.516805 5.804867
Ga Se Zn
2 4 1
direct
0.998976 0.998812 0.999911 Ga
0.749560 0.250704 0.500046 Ga
0.140716 0.618453 0.765113 Se
0.381000 0.373959 0.233112 Se
0.625624 0.148729 0.766695 Se
0.852590 0.859303 0.235230 Se
0.251532 0.7500... | 0.026644 | -1.574401 | [1.0, -0.4, 0.8] | [[ 0. 0. 0. -0.02291 0.031705 0. ]
[ 0. 0. 0. -0.031705 -0.02291 0. ]
[ 0.02005 -0.02005 0. 0. 0. -0.04657 ]] |
mp-22607 | Zn(InSe2)2 | 7 | -4 | 82 | 198.666613 | Full Formula (Zn1 In2 Se4)
Reduced Formula: Zn(InSe2)2
abc : 5.824266 5.824266 7.159630
angles: 114.000427 114.000441 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0 0 0
1 Se 0.392046 0.348962 0.261452
2 Se 0.869406 ... | #generated using pymatgen
data_Zn(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82426657
_cell_length_b 5.82426657
_cell_length_c 7.15963019
_cell_angle_alpha 114.00043216
_cell_angle_beta 114.00043217
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-22607', u'point_group': u'-4', u'volume': 198.6666129694597, u'kpoint_density': 2000, u'formula': u'Zn(InSe2)2', u'poscar': u'Zn1 In2 Se4\n1.0\n5.316679 0.000000 -2.378025\n-1.063634 5.209200 -2.378024\n0.012164 0.014899 7.159604\nZn Se In\n1 4 2\ndirect\n0.000000... | Zn1 In2 Se4
1.0
5.316679 0.000000 -2.378025
-1.063634 5.209200 -2.378024
0.012164 0.014899 7.159604
Zn Se In
1 4 2
direct
0.000000 0.000000 0.000000 Zn
0.392046 0.348962 0.261452 Se
0.869406 0.912490 0.261452 Se
0.087510 0.607954 0.738548 Se
0.651038 0.130594 0.738548 Se
0.500000 0.500000 0.000000 In
0.250000 0.750000 ... | 0.076914 | -1.113995 | [1.0, 0.6000000000000001, 0.8] | [[ 0. 0. 0. -0.10833 -0.059895 0. ]
[ 0. 0. 0. 0.059895 -0.10833 0. ]
[-0.03348 0.03348 0. 0. 0. -0.13696 ]] |
mp-7910 | Al2HgTe4 | 7 | -4 | 82 | 236.478202 | Full Formula (Al2 Hg1 Te4)
Reduced Formula: Al2HgTe4
abc : 6.285363 6.285364 7.455470
angles: 114.931029 114.931022 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.25 0.75 0.5
1 Al 0.5 0.5 0
2 Te 0.863775 0.8810... | #generated using pymatgen
data_Al2HgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28536319
_cell_length_b 6.28536320
_cell_length_c 7.45547066
_cell_angle_alpha 114.93102598
_cell_angle_beta 114.93102603
_cell_angle_gamma 89.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-7910', u'point_group': u'-4', u'volume': 236.47820220844537, u'kpoint_density': 2000, u'formula': u'Al2HgTe4', u'poscar': u'Al2 Hg1 Te4\n1.0\n5.744174 -0.000000 -2.551519\n-1.133366 5.631254 -2.551520\n-0.128328 -0.156729 7.452718\nAl Te Hg\n2 4 1\ndirect\n0.25000... | Al2 Hg1 Te4
1.0
5.744174 -0.000000 -2.551519
-1.133366 5.631254 -2.551520
-0.128328 -0.156729 7.452718
Al Te Hg
2 4 1
direct
0.250000 0.750000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.863775 0.881071 0.276494 Te
0.412720 0.395424 0.276494 Te
0.118929 0.587280 0.723506 Te
0.604576 0.136225 0.723506 Te
0.000000 0.0000... | 0.062831 | -1.201826 | [1.0, -0.7142900000000001, 0.8571400000000001] | [[ 0. 0. 0. -0.111695 0.04633 0. ]
[ 0. 0. 0. -0.04633 -0.111695 0. ]
[ 0.002405 -0.002405 0. 0. 0. -0.08837 ]] |
mp-7907 | Al2ZnSe4 | 7 | -4 | 82 | 174.345182 | Full Formula (Al2 Zn1 Se4)
Reduced Formula: Al2ZnSe4
abc : 5.631947 5.631947 6.787625
angles: 114.511057 114.511053 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- ------
0 Al 0.25 0.75 0.5
1 Al 0.5 0.5 0
2 Zn 0 0 ... | #generated using pymatgen
data_Al2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63194678
_cell_length_b 5.63194678
_cell_length_c 6.78762458
_cell_angle_alpha 114.51105195
_cell_angle_beta 114.51105198
_cell_angle_gamma 89.99999992
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-7907', u'point_group': u'-4', u'volume': 174.34518186940494, u'kpoint_density': 2000, u'formula': u'Al2ZnSe4', u'poscar': u'Al2 Zn1 Se4\n1.0\n5.134581 -0.000000 -2.314067\n-1.042910 5.027550 -2.314067\n-0.029754 -0.036560 6.787461\nAl Zn Se\n2 1 4\ndirect\n0.25000... | Al2 Zn1 Se4
1.0
5.134581 -0.000000 -2.314067
-1.042910 5.027550 -2.314067
-0.029754 -0.036560 6.787461
Al Zn Se
2 1 4
direct
0.250000 0.750000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.000000 0.000000 0.000000 Zn
0.394825 0.380678 0.264100 Se
0.116579 0.605175 0.735900 Se
0.619322 0.130726 0.735900 Se
0.869274 0.8834... | 0.042905 | -1.367492 | [1.0, 0.8571400000000001, 1.0] | [[ 0. 0. 0. -0.070415 -0.006255 0. ]
[ 0. 0. 0. 0.006255 -0.070415 0. ]
[-0.004955 0.004955 0. 0. 0. -0.08207 ]] |
mp-7909 | Al2CdTe4 | 7 | -4 | 82 | 236.556019 | Full Formula (Al2 Cd1 Te4)
Reduced Formula: Al2CdTe4
abc : 6.290421 6.290422 7.451459
angles: 114.966808 114.966819 90.000002
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.25 0.75 0.5
1 Al 0.5 0.5 0
2 Cd 0 0 ... | #generated using pymatgen
data_Al2CdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29042164
_cell_length_b 6.29042164
_cell_length_c 7.45145919
_cell_angle_alpha 114.96681547
_cell_angle_beta 114.96681544
_cell_angle_gamma 89.99999994
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-7909', u'point_group': u'-4', u'volume': 236.5560193259164, u'kpoint_density': 2000, u'formula': u'Al2CdTe4', u'poscar': u'Al2 Cd1 Te4\n1.0\n5.754149 0.000001 -2.541490\n-1.122525 5.643596 -2.541489\n-0.148811 -0.181325 7.447766\nAl Cd Te\n2 1 4\ndirect\n0.250000 ... | Al2 Cd1 Te4
1.0
5.754149 0.000001 -2.541490
-1.122525 5.643596 -2.541489
-0.148811 -0.181325 7.447766
Al Cd Te
2 1 4
direct
0.250000 0.750000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.000000 0.000000 0.000000 Cd
0.410134 0.394680 0.274843 Te
0.119837 0.589866 0.725157 Te
0.605320 0.135291 0.725157 Te
0.864709 0.88016... | 0.050632 | -1.295575 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.08692 0.01026 0. ]
[ 0. 0. 0. -0.01026 -0.08692 0. ]
[-0.00361 0.00361 0. 0. 0. -0.08925]] |
mp-20731 | In2HgSe4 | 7 | -4 | 82 | 213.493095 | Full Formula (In2 Hg1 Se4)
Reduced Formula: In2HgSe4
abc : 6.007079 6.007079 7.283284
angles: 114.354938 114.354943 89.999993
Sites (7)
# SP a b c
--- ---- -------- -------- -------
0 Se 0.862246 0.900893 0.27572
1 Se 0.625173 0.137754 0.72428
2 Se 0.099107... | #generated using pymatgen
data_In2HgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00707866
_cell_length_b 6.00707865
_cell_length_c 7.28328446
_cell_angle_alpha 114.35493563
_cell_angle_beta 114.35493569
_cell_angle_gamma 89.99999996
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-20731', u'point_group': u'-4', u'volume': 213.49309537286103, u'kpoint_density': 2000, u'formula': u'In2HgSe4', u'poscar': u'In2 Hg1 Se4\n1.0\n5.500578 -0.000000 -2.414257\n-1.059640 5.397548 -2.414257\n-0.083932 -0.102011 7.282086\nSe In Hg\n4 2 1\ndirect\n0.8622... | In2 Hg1 Se4
1.0
5.500578 -0.000000 -2.414257
-1.059640 5.397548 -2.414257
-0.083932 -0.102011 7.282086
Se In Hg
4 2 1
direct
0.862246 0.900893 0.275720 Se
0.625173 0.137754 0.724280 Se
0.099107 0.586526 0.724280 Se
0.413474 0.374827 0.275720 Se
0.250000 0.750000 0.500000 In
0.500000 0.500000 0.000000 In
0.000000 0.0000... | 0.096115 | -1.017209 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.146295 0.026 0. ]
[ 0. 0. 0. -0.026 -0.146295 0. ]
[-0.00247 0.00247 0. 0. 0. -0.20684 ]] |
mp-7906 | Al2HgS4 | 7 | -4 | 82 | 163.742534 | Full Formula (Al2 Hg1 S4)
Reduced Formula: Al2HgS4
abc : 5.633420 5.633420 6.518385
angles: 115.602037 115.602039 89.999997
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.25 0.75 0.5
1 Al 0.5 0.5 0
2 S 0.868454 0.853986... | #generated using pymatgen
data_Al2HgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63341960
_cell_length_b 5.63341960
_cell_length_c 6.51838449
_cell_angle_alpha 115.60203473
_cell_angle_beta 115.60203468
_cell_angle_gamma 90.00000004
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-7906', u'point_group': u'-4', u'volume': 163.74253389277126, u'kpoint_density': 2000, u'formula': u'Al2HgS4', u'poscar': u'Al2 Hg1 S4\n1.0\n5.095121 -0.000000 -2.403157\n-1.133469 4.967444 -2.403157\n-0.039993 -0.050146 6.518069\nAl S Hg\n2 4 1\ndirect\n0.250000 0... | Al2 Hg1 S4
1.0
5.095121 -0.000000 -2.403157
-1.133469 4.967444 -2.403157
-0.039993 -0.050146 6.518069
Al S Hg
2 4 1
direct
0.250000 0.750000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.868454 0.853986 0.270798 S
0.402344 0.416812 0.270798 S
0.146014 0.597656 0.729202 S
0.583188 0.131546 0.729202 S
0.000000 0.000000 0.0... | 0.172727 | -0.76264 | [1.0, -0.5, 0.75] | [[ 0. 0. 0. -0.26152 0.17946 0. ]
[ 0. 0. 0. -0.17946 -0.26152 0. ]
[ 0.11208 -0.11208 0. 0. 0. -0.1636 ]] |
mp-7908 | Al2ZnTe4 | 7 | -4 | 82 | 222.233375 | Full Formula (Al2 Zn1 Te4)
Reduced Formula: Al2ZnTe4
abc : 6.091917 6.091917 7.376658
angles: 114.388303 114.388309 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.25 0.75 0.5
1 Al 0.5 0.5 0
2 Zn 0 0 ... | #generated using pymatgen
data_Al2ZnTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09191787
_cell_length_b 6.09191788
_cell_length_c 7.37665785
_cell_angle_alpha 114.38830649
_cell_angle_beta 114.38830655
_cell_angle_gamma 89.99999993
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-7908', u'point_group': u'-4', u'volume': 222.2333754059402, u'kpoint_density': 2000, u'formula': u'Al2ZnTe4', u'poscar': u'Al2 Zn1 Te4\n1.0\n5.574572 -0.000001 -2.456747\n-1.082702 5.468419 -2.456747\n-0.078154 -0.095144 7.375630\nAl Zn Te\n2 1 4\ndirect\n0.250000... | Al2 Zn1 Te4
1.0
5.574572 -0.000001 -2.456747
-1.082702 5.468419 -2.456747
-0.078154 -0.095144 7.375630
Al Zn Te
2 1 4
direct
0.250000 0.750000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.000000 0.000000 0.000000 Zn
0.397700 0.373188 0.265671 Te
0.107517 0.602300 0.734329 Te
0.626812 0.132029 0.734329 Te
0.867971 0.8924... | 0.030024 | -1.522531 | [1.0, 0.6000000000000001, 0.8] | [[ 0. 0. 0. -0.042165 -0.020255 0. ]
[ 0. 0. 0. 0.020255 -0.042165 0. ]
[-0.015005 0.015005 0. 0. 0. -0.05498 ]] |
mp-765859 | LiMnPO4 | 7 | -4 | 82 | 89.879202 | Full Formula (Li1 Mn1 P1 O4)
Reduced Formula: LiMnPO4
abc : 4.373131 5.625809 4.373131
angles: 67.128434 90.000000 112.871577
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0 0.5
1 Mn 0.75 0.5 0.75
2 P 0 0 ... | #generated using pymatgen
data_LiMnPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37313116
_cell_length_b 5.62580944
_cell_length_c 4.37313116
_cell_angle_alpha 67.12843385
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.87157732
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-765859', u'point_group': u'-4', u'volume': 89.87920224659611, u'kpoint_density': 2000, u'formula': u'LiMnPO4', u'poscar': u'Li1 Mn1 P1 O4\n1.0\n0.000000 4.373131 0.000000\n2.186565 -2.186566 4.699744\n4.373131 -0.000000 0.000000\nLi Mn P O\n1 1 1 4\ndirect\n0.5000... | Li1 Mn1 P1 O4
1.0
0.000000 4.373131 0.000000
2.186565 -2.186566 4.699744
4.373131 -0.000000 0.000000
Li Mn P O
1 1 1 4
direct
0.500000 0.000000 0.500000 Li
0.750000 0.500000 0.750000 Mn
0.000000 0.000000 0.000000 P
0.315803 0.191795 0.094595 O
0.713611 0.808205 0.315803 O
0.875991 0.191795 0.713611 O
0.094595 0.808205 ... | 0.213711 | -0.670173 | [1.0, -0.5, 0.75] | [[ 0. 0. 0. 0.31043 -0.123335 0. ]
[ 0. 0. 0. 0.123335 0.31043 0. ]
[-0.19886 0.19886 0. 0. 0. 0.28648 ]] |
mp-772012 | LiFePO4 | 7 | -4 | 82 | 88.322613 | Full Formula (Li1 Fe1 P1 O4)
Reduced Formula: LiFePO4
abc : 4.369511 5.562935 4.369511
angles: 66.875259 90.000000 113.124741
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0 0.5
1 Fe 0.75 0.5 0.75
2 P 0 0 ... | #generated using pymatgen
data_LiFePO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36951109
_cell_length_b 5.56293476
_cell_length_c 4.36951109
_cell_angle_alpha 66.87525985
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.12474015
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-772012', u'point_group': u'-4', u'volume': 88.32261278806423, u'kpoint_density': 2000, u'formula': u'LiFePO4', u'poscar': u'Li1 Fe1 P1 O4\n1.0\n-0.000000 4.369511 0.000000\n2.184755 -2.184755 4.626006\n4.369511 0.000000 0.000000\nLi Fe P O\n1 1 1 4\ndirect\n0.5000... | Li1 Fe1 P1 O4
1.0
-0.000000 4.369511 0.000000
2.184755 -2.184755 4.626006
4.369511 0.000000 0.000000
Li Fe P O
1 1 1 4
direct
0.500000 0.000000 0.500000 Li
0.750000 0.500000 0.750000 Fe
0.000000 0.000000 0.000000 P
0.321782 0.193339 0.089503 O
0.717158 0.806661 0.321782 O
0.871557 0.193339 0.717158 O
0.089503 0.806661 ... | 0.196928 | -0.705693 | [1.0, -0.57143, 0.8571400000000001] | [[ 0. 0. 0. 0.288855 -0.150865 0. ]
[ 0. 0. 0. 0.150865 0.288855 0. ]
[-0.13222 0.13222 0. 0. 0. 0.27847 ]] |
mp-777130 | Li2FeF4 | 7 | -4 | 82 | 99.755433 | Full Formula (Li2 Fe1 F4)
Reduced Formula: Li2FeF4
abc : 4.886303 5.421647 4.886303
angles: 63.215951 90.000000 116.784049
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0 0.5
1 Li 0.75 0.5 0.75
2 Fe 0 0 ... | #generated using pymatgen
data_Li2FeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88630250
_cell_length_b 5.42164705
_cell_length_c 4.88630250
_cell_angle_alpha 63.21595451
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.78404549
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-777130', u'point_group': u'-4', u'volume': 99.75543270664083, u'kpoint_density': 2000, u'formula': u'Li2FeF4', u'poscar': u'Li2 Fe1 F4\n1.0\n0.000001 4.886303 0.000000\n2.443151 -2.443152 4.178071\n4.886303 -0.000001 0.000000\nLi Fe F\n2 1 4\ndirect\n0.500000 0.00... | Li2 Fe1 F4
1.0
0.000001 4.886303 0.000000
2.443151 -2.443152 4.178071
4.886303 -0.000001 0.000000
Li Fe F
2 1 4
direct
0.500000 0.000000 0.500000 Li
0.750000 0.500000 0.750000 Li
0.000000 0.000000 0.000000 Fe
0.402675 0.215591 0.111136 F
0.673273 0.784409 0.402675 F
0.812916 0.215591 0.673273 F
0.111136 0.784409 0.8129... | 0.172302 | -0.76371 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. 0.210005 0.01166 0. ]
[ 0. 0. 0. -0.01166 0.210005 0. ]
[ 0.02449 -0.02449 0. 0. 0. 0.4753 ]] |
mp-29403 | GaCuI4 | 6 | -4 | 82 | 242.607028 | Full Formula (Ga1 Cu1 I4)
Reduced Formula: GaCuI4
abc : 6.507618 6.507619 7.347994
angles: 116.283693 116.283689 89.999992
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Cu 0.5 0.5 0
1 Ga 0.25 0.75 0.5
2 I 0.603392 0.633454 ... | #generated using pymatgen
data_GaCuI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50761837
_cell_length_b 6.50761837
_cell_length_c 7.34799479
_cell_angle_alpha 116.28368744
_cell_angle_beta 116.28368736
_cell_angle_gamma 89.99999994
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 6, u'space_group': 82, u'material_id': u'mp-29403', u'point_group': u'-4', u'volume': 242.6070279850874, u'kpoint_density': 2000, u'formula': u'GaCuI4', u'poscar': u'Ga1 Cu1 I4\n1.0\n5.889438 0.000065 -2.768323\n-1.301280 5.743910 -2.768261\n-0.143108 -0.179237 7.344414\nCu Ga I\n1 1 4\ndirect\n0.500000 0.5... | Ga1 Cu1 I4
1.0
5.889438 0.000065 -2.768323
-1.301280 5.743910 -2.768261
-0.143108 -0.179237 7.344414
Cu Ga I
1 1 4
direct
0.500000 0.500000 0.000000 Cu
0.250000 0.750000 0.500000 Ga
0.603392 0.633454 0.755412 I
0.878042 0.396608 0.244588 I
0.366546 0.847980 0.244588 I
0.152020 0.121958 0.755412 I
| 0.020387 | -1.690647 | [1.0, -0.4, 0.8] | [[ 0. 0. 0. -0.0484 0.02275 0. ]
[ 0. 0. 0. -0.02275 -0.0484 0. ]
[ 0.0176 -0.0176 0. 0. 0. 0.02768]] |
mp-540284 | CuPO4 | 6 | -4 | 82 | 77.836705 | Full Formula (Cu1 P1 O4)
Reduced Formula: CuPO4
abc : 5.479484 4.661868 5.479484
angles: 54.006605 90.000000 54.006605
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Cu 0 0 0
1 O 0.219241 0.170848 0.048972
2 O 0.21982 0.8291... | #generated using pymatgen
data_CuPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47948361
_cell_length_b 4.66186781
_cell_length_c 5.47948361
_cell_angle_alpha 54.00660588
_cell_angle_beta 90.00000000
_cell_angle_gamma 54.00660588
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | {u'nsites': 6, u'space_group': 82, u'material_id': u'mp-540284', u'point_group': u'-4', u'volume': 77.83670538291466, u'kpoint_density': 2000, u'formula': u'CuPO4', u'poscar': u'Cu1 P1 O4\n1.0\n5.479484 -0.000000 0.000001\n2.739742 2.592419 2.739743\n-0.000001 -0.000000 5.479484\nCu O P\n1 4 1\ndirect\n0.000000 0.00000... | Cu1 P1 O4
1.0
5.479484 -0.000000 0.000001
2.739742 2.592419 2.739743
-0.000001 -0.000000 5.479484
Cu O P
1 4 1
direct
0.000000 0.000000 0.000000 Cu
0.219241 0.170848 0.048972 O
0.219820 0.829152 0.780759 O
0.609911 0.170848 0.780180 O
0.951028 0.829152 0.390089 O
0.250000 0.500000 0.750000 P
| 0.199557 | -0.699933 | [1.0, 0.0, 0.7142900000000001] | [[ 0. 0. 0. -0.06025 0.55727 0. ]
[ 0. 0. 0. -0.55727 -0.06025 0. ]
[-0.03877 0.03877 0. 0. 0. 0.05278]] |
mp-23485 | Ag2HgI4 | 7 | -4 | 82 | 281.162298 | Full Formula (Ag2 Hg1 I4)
Reduced Formula: Ag2HgI4
abc : 6.536093 6.536093 8.042111
angles: 113.976804 113.976803 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Ag 0.25 0.75 0.5
1 Ag 0.5 0.5 0
2 I 0.870017 0.889599... | #generated using pymatgen
data_Ag2HgI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53609322
_cell_length_b 6.53609321
_cell_length_c 8.04211083
_cell_angle_alpha 113.97680443
_cell_angle_beta 113.97680443
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-23485', u'point_group': u'-4', u'volume': 281.1622979536299, u'kpoint_density': 2000, u'formula': u'Ag2HgI4', u'poscar': u'Ag2 Hg1 I4\n1.0\n5.964489 0.000001 -2.673085\n-1.197988 5.842941 -2.673084\n0.022931 0.028108 8.042029\nAg I Hg\n2 4 1\ndirect\n0.250000 0.75... | Ag2 Hg1 I4
1.0
5.964489 0.000001 -2.673085
-1.197988 5.842941 -2.673084
0.022931 0.028108 8.042029
Ag I Hg
2 4 1
direct
0.250000 0.750000 0.500000 Ag
0.500000 0.500000 0.000000 Ag
0.870017 0.889599 0.259976 I
0.110401 0.610041 0.740024 I
0.389959 0.370377 0.259976 I
0.629623 0.129983 0.740024 I
0.000000 0.000000 0.0000... | 0.089257 | -1.049358 | [1.0, -0.7142900000000001, 0.8571400000000001] | [[ 0. 0. 0. -0.143885 0.03381 0. ]
[ 0. 0. 0. -0.03381 -0.143885 0. ]
[ 0.02475 -0.02475 0. 0. 0. -0.16243 ]] |
mp-16337 | Ga2HgTe4 | 7 | -4 | 82 | 236.183811 | Full Formula (Ga2 Hg1 Te4)
Reduced Formula: Ga2HgTe4
abc : 6.266078 6.266078 7.471004
angles: 114.794181 114.794176 89.999997
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.5 0.5 0
1 Ga 0.25 0.75 0.5
2 Te 0.415102 0.3914... | #generated using pymatgen
data_Ga2HgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26607805
_cell_length_b 6.26607805
_cell_length_c 7.47100439
_cell_angle_alpha 114.79417661
_cell_angle_beta 114.79417657
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-16337', u'point_group': u'-4', u'volume': 236.18381062892814, u'kpoint_density': 2000, u'formula': u'Ga2HgTe4', u'poscar': u'Ga2 Hg1 Te4\n1.0\n5.719867 0.000000 -2.558683\n-1.144582 5.604178 -2.558683\n-0.090818 -0.111242 7.469624\nGa Te Hg\n2 4 1\ndirect\n0.50000... | Ga2 Hg1 Te4
1.0
5.719867 0.000000 -2.558683
-1.144582 5.604178 -2.558683
-0.090818 -0.111242 7.469624
Ga Te Hg
2 4 1
direct
0.500000 0.500000 0.000000 Ga
0.250000 0.750000 0.500000 Ga
0.415102 0.391475 0.277562 Te
0.608525 0.137540 0.722438 Te
0.113913 0.584898 0.722438 Te
0.862460 0.886087 0.277562 Te
0.000000 0.00000... | 0.043711 | -1.359409 | [1.0, 0.8571400000000001, 1.0] | [[ 0. 0. 0. -0.065135 0.01674 0. ]
[ 0. 0. 0. -0.01674 -0.065135 0. ]
[-0.03439 0.03439 0. 0. 0. -0.09489 ]] |
mp-15777 | Zn(GaTe2)2 | 7 | -4 | 82 | 221.744318 | Full Formula (Zn1 Ga2 Te4)
Reduced Formula: Zn(GaTe2)2
abc : 6.072986 6.072986 7.388474
angles: 114.266219 114.266227 89.999996
Sites (7)
# SP a b c
--- ---- -------- -------- -------
0 Zn 0 0 0
1 Ga 0.5 0.5 0
2 Ga 0.25 0.75 ... | #generated using pymatgen
data_Zn(GaTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07298587
_cell_length_b 6.07298586
_cell_length_c 7.38847400
_cell_angle_alpha 114.26622373
_cell_angle_beta 114.26622365
_cell_angle_gamma 90.00000003
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-15777', u'point_group': u'-4', u'volume': 221.74431781225584, u'kpoint_density': 2000, u'formula': u'Zn(GaTe2)2', u'poscar': u'Zn1 Ga2 Te4\n1.0\n5.543603 -0.000000 -2.479843\n-1.109318 5.431478 -2.479843\n-0.021379 -0.026186 7.388397\nZn Ga Te\n1 2 4\ndirect\n0.00... | Zn1 Ga2 Te4
1.0
5.543603 -0.000000 -2.479843
-1.109318 5.431478 -2.479843
-0.021379 -0.026186 7.388397
Zn Ga Te
1 2 4
direct
0.000000 0.000000 0.000000 Zn
0.500000 0.500000 0.000000 Ga
0.250000 0.750000 0.500000 Ga
0.400362 0.369313 0.266790 Te
0.102523 0.599638 0.733210 Te
0.630687 0.133572 0.733210 Te
0.866428 0.8974... | 0.037002 | -1.431775 | [1.0, 0.14286000000000001, 0.7142900000000001] | [[ 0. 0. 0. -0.01522 -0.052335 0. ]
[ 0. 0. 0. 0.052335 -0.01522 0. ]
[-0.039325 0.039325 0. 0. 0. -0.0277 ]] |
mp-21374 | Cd(InTe2)2 | 7 | -4 | 82 | 261.197814 | Full Formula (Cd1 In2 Te4)
Reduced Formula: Cd(InTe2)2
abc : 6.424238 6.424237 7.790382
angles: 114.350562 114.350561 89.999996
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0 0 0
1 In 0.5 0.5 0
2 In 0.25 0.75 ... | #generated using pymatgen
data_Cd(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42423697
_cell_length_b 6.42423697
_cell_length_c 7.79038211
_cell_angle_alpha 114.35056129
_cell_angle_beta 114.35056134
_cell_angle_gamma 90.00000004
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-21374', u'point_group': u'-4', u'volume': 261.1978140242756, u'kpoint_density': 2000, u'formula': u'Cd(InTe2)2', u'poscar': u'Cd1 In2 Te4\n1.0\n5.863932 0.000001 -2.623953\n-1.174149 5.745178 -2.623952\n-0.033131 -0.040588 7.790206\nCd In Te\n1 2 4\ndirect\n0.0000... | Cd1 In2 Te4
1.0
5.863932 0.000001 -2.623953
-1.174149 5.745178 -2.623952
-0.033131 -0.040588 7.790206
Cd In Te
1 2 4
direct
0.000000 0.000000 0.000000 Cd
0.500000 0.500000 0.000000 In
0.250000 0.750000 0.500000 In
0.410673 0.368018 0.273675 Te
0.094343 0.589327 0.726325 Te
0.631982 0.136998 0.726325 Te
0.863002 0.90565... | 0.06697 | -1.17412 | [1.0, 0.6000000000000001, 0.8] | [[ 0. 0. 0. -0.09251 -0.044305 0. ]
[ 0. 0. 0. 0.044305 -0.09251 0. ]
[-0.041255 0.041255 0. 0. 0. -0.11834 ]] |
mp-19765 | In2HgTe4 | 7 | -4 | 82 | 261.562758 | Full Formula (In2 Hg1 Te4)
Reduced Formula: In2HgTe4
abc : 6.413497 6.413496 7.810432
angles: 114.240803 114.240804 89.999993
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 In 0.25 0.75 0.5
1 In 0.5 0.5 0
2 Te 0.861757 0.9071... | #generated using pymatgen
data_In2HgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41349683
_cell_length_b 6.41349683
_cell_length_c 7.81043223
_cell_angle_alpha 114.24080130
_cell_angle_beta 114.24080125
_cell_angle_gamma 89.99999998
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-19765', u'point_group': u'-4', u'volume': 261.5627575459447, u'kpoint_density': 2000, u'formula': u'In2HgTe4', u'poscar': u'In2 Hg1 Te4\n1.0\n5.854568 0.000001 -2.618582\n-1.171217 5.736220 -2.618581\n-0.019536 -0.023929 7.810371\nIn Te Hg\n2 4 1\ndirect\n0.250000... | In2 Hg1 Te4
1.0
5.854568 0.000001 -2.618582
-1.171217 5.736220 -2.618581
-0.019536 -0.023929 7.810371
In Te Hg
2 4 1
direct
0.250000 0.750000 0.500000 In
0.500000 0.500000 0.000000 In
0.861757 0.907146 0.274766 Te
0.413009 0.367620 0.274766 Te
0.092854 0.586991 0.725234 Te
0.632380 0.138243 0.725234 Te
0.000000 0.00000... | 0.068256 | -1.165859 | [1.0, 0.8571400000000001, 1.0] | [[ 0. 0. 0. -0.100455 -0.005515 0. ]
[ 0. 0. 0. 0.005515 -0.100455 0. ]
[-0.027065 0.027065 0. 0. 0. -0.14913 ]] |
mp-20832 | Zn(InTe2)2 | 7 | -4 | 82 | 245.896835 | Full Formula (Zn1 In2 Te4)
Reduced Formula: Zn(InTe2)2
abc : 6.238262 6.238262 7.706072
angles: 113.876260 113.876261 89.999996
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0 0 0
1 In 0.5 0.5 0
2 In 0.25 0.75 ... | #generated using pymatgen
data_Zn(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23826209
_cell_length_b 6.23826209
_cell_length_c 7.70607248
_cell_angle_alpha 113.87626034
_cell_angle_beta 113.87626037
_cell_angle_gamma 89.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 7, u'space_group': 82, u'material_id': u'mp-20832', u'point_group': u'-4', u'volume': 245.89683480040247, u'kpoint_density': 2000, u'formula': u'Zn(InTe2)2', u'poscar': u'Zn1 In2 Te4\n1.0\n5.694480 -0.000001 -2.547314\n-1.139490 5.579307 -2.547315\n0.030109 0.036881 7.705925\nZn In Te\n1 2 4\ndirect\n0.0000... | Zn1 In2 Te4
1.0
5.694480 -0.000001 -2.547314
-1.139490 5.579307 -2.547315
0.030109 0.036881 7.705925
Zn In Te
1 2 4
direct
0.000000 0.000000 0.000000 Zn
0.500000 0.500000 0.000000 In
0.250000 0.750000 0.500000 In
0.396770 0.345362 0.263605 Te
0.081757 0.603230 0.736395 Te
0.654638 0.133165 0.736395 Te
0.866835 0.918243... | 0.061121 | -1.21381 | [1.0, 0.5, 0.75] | [[ 0. 0. 0. -0.089285 -0.051705 0. ]
[ 0. 0. 0. 0.051705 -0.089285 0. ]
[-0.036775 0.036775 0. 0. 0. -0.08643 ]] |
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