ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-865515 | mp-865515 | YMgZn2 | # generated using pymatgen
data_YMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83437310
_cell_length_b 4.83437310
_cell_length_c 4.83437310
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83683600
_cell_length_b 6.83683600
_cell_length_c 6.83683600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.791126610648086,
1.9736245535394854,
4.834373099999999
],
[
4.18668991597213,
2.960436830309229,
7.251559649999999
],
[
1.395563305324043,
0.9868122767697429,
2.4171865499999994
]
] | [
[
4.186689915972129,
0,
2.4171865499999994
],
[
1.395563305324044,
3.9472491070789717,
2.4171865499999994
],
[
0,
0,
4.8343731
]
] | [
39,
12,
30,
30
] | [
1,
1,
1
] | -0.350241 | 0 | 0 | 225 | 225 | [
"Y",
"Mg",
"Zn"
] |
mp-1205772 | mp-1205772 | Cs2MnCl6 | # generated using pymatgen
data_Cs2MnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39029117
_cell_length_b 7.39029117
_cell_length_c 7.39029117
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2MnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45145000
_cell_length_b 10.45145000
_cell_length_c 10.45145000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.400179894583822,
4.525610604274024,
11.085436755000002
],
[
2.1333932981946053,
1.5085368680913431,
3.6951455850000006
],
[
0,
0,
0
],
[
3.072922639573126,
4.705452335540402,
5.322458139469321
],
[
5.460650553205302,
1.3286951368249649,
... | [
[
6.400179894583822,
0,
3.6951455850000015
],
[
2.1333932981946075,
6.0341474723653645,
3.695145585000001
],
[
0,
0,
7.39029117
]
] | [
55,
55,
25,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.864953 | 1.3591 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Mn"
] |
mp-1223105 | mp-1223105 | La4Bi4S8O3F | # generated using pymatgen
data_La4Bi4S8O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.32659595
_cell_length_b 14.32659595
_cell_length_c 14.32659595
_cell_angle_alpha 156.74899831
_cell_angle_beta 156.74899831
_cell_angle_gamma 33.11574474
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_La4Bi4S8O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77401600
_cell_length_b 5.77401600
_cell_length_c 27.46501201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.5571531207320548,
1.6245180290203098,
0.715455553288379
],
[
4.382440910618759,
4.572032239879776,
-0.49844238714017913
],
[
0.9088735820676136,
4.025979463224246,
11.891000580618876
],
[
3.9839019221089096,
1.0784652523647806,
11.891000580170532
],
... | [
[
5.655565861697194,
0,
-1.1635443936953427
],
[
-0.23938109393352475,
5.650497492244557,
-1.16354439283585
],
[
0,
0,
14.32659595
]
] | [
57,
57,
57,
57,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.129518 | 0 | 0.01319 | 121 | 121 | [
"Bi",
"F",
"La",
"O",
"S"
] |
mp-961652 | mp-961652 | ZrFeSb | # generated using pymatgen
data_ZrFeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37008396
_cell_length_b 4.37008396
_cell_length_c 4.37008396
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrFeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18023200
_cell_length_b 6.18023200
_cell_length_c 6.18023200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5230691506872662,
1.7840793058535471,
4.370083959999999
],
[
1.2615345753436324,
0.8920396529267732,
2.1850419799999994
],
[
0,
0,
0
]
] | [
[
3.7846037260308982,
0,
2.1850419800000003
],
[
1.2615345753436327,
3.568158611707096,
2.18504198
],
[
0,
0,
4.370083959999999
]
] | [
40,
26,
51
] | [
1,
1,
1
] | -0.50481 | 0 | 0.03417 | 216 | 216 | [
"Zr",
"Fe",
"Sb"
] |
mp-998914 | mp-998914 | K2O | # generated using pymatgen
data_K2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27014413
_cell_length_b 4.27014413
_cell_length_c 10.17037691
_cell_angle_alpha 77.27749181
_cell_angle_beta 77.27749181
_cell_angle_gamma 60.11632623
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2... | # generated using pymatgen
data_K2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39176799
_cell_length_b 4.27765000
_cell_length_c 10.17037691
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.74089613
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0.645877103965463,
0.42450251703249325,
3.155827435746773
],
[
1.8467526727681671,
1.0792167485842759,
8.476761542330145
],
[
0.15533429403001336,
2.591426211367413,
0.7460389812560331
],
[
1.3562098628327157,
3.2461404429191965,
6.066973087839406
],
... | [
[
4.183432957697035,
0,
-0.856165626165693
],
[
-2.1813459908988557,
3.670642959951689,
-0.047337295233743165
],
[
0,
0,
10.126303444985615
]
] | [
19,
19,
19,
19,
8,
8
] | [
1,
1,
1
] | -1.206708 | 0.8692 | 0.041149 | 12 | 12 | [
"K",
"O"
] |
mp-1225641 | mp-1225641 | ErAl7Fe5 | # generated using pymatgen
data_ErAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60725002
_cell_length_b 6.60725002
_cell_length_c 6.60725002
_cell_angle_alpha 135.37592475
_cell_angle_beta 98.38713041
_cell_angle_gamma 98.18722469
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ErAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01689200
_cell_length_b 8.63575000
_cell_length_c 8.65318600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.335880106515402,
6.084679376357292,
7.522442446231616
],
[
3.854525453064147,
2.0764891367264324,
3.8218172502010086
],
[
3.109720361473179,
4.042267720466664,
5.636753498705128
],
[
5.417780329992012,
2.1441856569518176,
6.61973785795921
],
[
... | [
[
4.641277172947342,
0,
1.904665728131194
],
[
2.325319338791652,
6.112552616287564,
0.9409268369791625
],
[
0,
0,
6.60725002
]
] | [
68,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.399019 | 0 | 0.012789 | 44 | 44 | [
"Al",
"Er",
"Fe"
] |
mp-1865 | mp-1865 | UN | # generated using pymatgen
data_UN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44553194
_cell_length_b 3.44553194
_cell_length_c 3.44553194
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UN
_... | # generated using pymatgen
data_UN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87271800
_cell_length_b 4.87271800
_cell_length_c 4.87271800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UN
_... | [
[
0,
0,
0
],
[
1.9892787930604534,
1.4066325242436375,
3.4455319399999995
]
] | [
[
2.9839181895906806,
0,
1.7227659699999995
],
[
0.994639396530226,
2.8132650484872745,
1.7227659700000002
],
[
0,
0,
3.4455319399999995
]
] | [
92,
7
] | [
1,
1,
1
] | -1.490056 | 0 | 0 | 225 | 225 | [
"U",
"N"
] |
mp-862338 | mp-862338 | Sc2CuRu | # generated using pymatgen
data_Sc2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57909199
_cell_length_b 4.57909199
_cell_length_c 4.57909199
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47581400
_cell_length_b 6.47581400
_cell_length_c 6.47581400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9656099896058388,
2.8041097151914034,
6.868637985000001
],
[
1.3218699965352796,
0.9347032383971343,
2.289545995
],
[
2.6437399930705587,
1.8694064767942695,
4.57909199
],
[
0,
0,
0
]
] | [
[
3.9656099896058388,
0,
2.2895459950000006
],
[
1.3218699965352798,
3.7388129535885373,
2.2895459950000006
],
[
0,
0,
4.57909199
]
] | [
21,
21,
29,
44
] | [
1,
1,
1
] | -0.471431 | 0 | 0 | 225 | 225 | [
"Sc",
"Cu",
"Ru"
] |
mp-1217407 | mp-1217407 | Tc3Os | # generated using pymatgen
data_Tc3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76439003
_cell_length_b 2.76439003
_cell_length_c 8.76812500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000071
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tc3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76439003
_cell_length_b 2.76439003
_cell_length_c 8.76812500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-9.534739664597482e-16,
1.5960213336749296,
4.3840625
],
[
1.3821950001667713,
0.7980106668374648,
6.5848618750000005
],
[
1.3821950001667713,
0.7980106668374648,
2.1832631250000003
],
[
-9.534739664597482e-16,
1.5960213336749296,
3.7387603131379183e-16
... | [
[
2.7643900003335435,
0,
7.830879537579401e-16
],
[
-1.3821950001667727,
2.3940320005123943,
1.6927007009171778e-16
],
[
0,
0,
8.768125
]
] | [
43,
43,
43,
76
] | [
1,
1,
1
] | -0.036977 | 0 | 0.018505 | 187 | 187 | [
"Os",
"Tc"
] |
mp-1207987 | mp-1207987 | Tm5BiPd2 | # generated using pymatgen
data_Tm5BiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79328466
_cell_length_b 8.79328466
_cell_length_c 8.79328466
_cell_angle_alpha 128.24656275
_cell_angle_beta 128.24656275
_cell_angle_gamma 76.22594540
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tm5BiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67541600
_cell_length_b 7.67541600
_cell_length_c 13.83702999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.6404668966672293,
3.355976978927868,
-3.3498296139621555
],
[
3.8858737690953804,
6.606596416579273,
-3.5082087318970765
],
[
1.395060024239078,
0.10535754127646223,
5.601834163972763
],
[
2.866317617194472,
1.9752944900271543,... | [
[
6.905841893420844,
0,
-3.3498296146469095
],
[
-1.6249081000863834,
6.711953957855735,
-3.3498296132774046
],
[
0,
0,
8.79328466
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
83,
83,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.706779 | 0 | 0 | 140 | 140 | [
"Bi",
"Pd",
"Tm"
] |
mp-1239124 | mp-1239124 | ZrCrCuS4 | # generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15543779
_cell_length_b 6.08156160
_cell_length_c 5.95362075
_cell_angle_alpha 92.72278084
_cell_angle_beta 89.99806957
_cell_angle_gamma 90.00046963
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95362075
_cell_length_b 3.57771889
_cell_length_c 6.08156160
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.72278084
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.121242298893904,
3.037384408648934,
1.7889775115575464
],
[
3.121248541410757,
3.0373904833448555,
5.366717873121355
],
[
3.2654193236733877,
6.074416484934454,
7.155416191803626
],
[
2.9772574101574665,
0.00026121192460013134,
3.5777905858007246
],
... | [
[
5.953620746620799,
0,
0.00020059153047323583
],
[
0.2888961061382149,
6.074695920946818,
0.00004984806557185319
],
[
0,
0,
7.15543779
]
] | [
40,
40,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.193839 | 0.1797 | 0.064974 | 10 | 10 | [
"Cr",
"Cu",
"S",
"Zr"
] |
mp-1187967 | mp-1187967 | Yb5Mg | # generated using pymatgen
data_Yb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18782262
_cell_length_b 7.18782262
_cell_length_c 7.18782316
_cell_angle_alpha 53.57105371
_cell_angle_beta 53.57105371
_cell_angle_gamma 53.57105300
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Yb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47841416
_cell_length_b 6.47841416
_cell_length_c 18.41395170
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.7017407880423825,
4.508511236979332,
7.506234625050551
],
[
2.0023349764902845,
2.6834427720006833,
5.520610855650597
],
[
5.20293126458313,
0.8583743070220342,
6.513422740350574
],
[
5.282353156354758,
3.571399352141254,
3.9117972333974187
],
[
... | [
[
5.783278195818735,
0,
2.919511160350574
],
[
2.154726490258464,
5.3668855440013665,
2.919511160350574
],
[
0,
0,
7.18782316
]
] | [
70,
70,
70,
70,
70,
12
] | [
1,
1,
1
] | 0.022073 | 0 | 0.043196 | 155 | 155 | [
"Mg",
"Yb"
] |
mp-542569 | mp-542569 | AlRu | # generated using pymatgen
data_AlRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00545700
_cell_length_b 3.00545700
_cell_length_c 3.00545700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al... | # generated using pymatgen
data_AlRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00545700
_cell_length_b 3.00545700
_cell_length_c 3.00545700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al... | [
[
0,
0,
0
],
[
1.5027285,
1.5027285,
1.5027285000000001
]
] | [
[
3.005457,
0,
1.8403116475125033e-16
],
[
-1.8403116475125033e-16,
3.005457,
1.8403116475125033e-16
],
[
0,
0,
3.005457
]
] | [
13,
44
] | [
1,
1,
1
] | -0.673477 | 0 | 0 | 221 | 221 | [
"Al",
"Ru"
] |
mp-7191 | mp-7191 | Sr3GaN3 | # generated using pymatgen
data_Sr3GaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62718031
_cell_length_b 7.62718031
_cell_length_c 5.44643300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000271
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3GaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62718031
_cell_length_b 7.62718031
_cell_length_c 5.44643300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3616082500000015,
2.3631499000956535,
-0.8215311065971452
],
[
4.08482475,
0.4701146696973637,
5.169870634320503
],
[
4.084824750000001,
1.8930418357300158,
1.6357900098531297
],
[
1.3616082500000017,
4.712289891597646,
2.1778004575686465
],
[
... | [
[
5.446433,
0,
3.334978370110258e-16
],
[
2.5288966297275767e-15,
6.605331727327662,
-3.8135898425782235
],
[
0,
0,
7.627180309999999
]
] | [
38,
38,
38,
38,
38,
38,
31,
31,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.789118 | 0.5794 | 0 | 176 | 176 | [
"Sr",
"Ga",
"N"
] |
mp-1185280 | mp-1185280 | Li3Te | # generated using pymatgen
data_Li3Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23006427
_cell_length_b 6.23006427
_cell_length_c 4.56267500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000284
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23006427
_cell_length_b 6.23006427
_cell_length_c 4.56267500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4220062500000017,
4.495501439016943,
-1.5563663978120863
],
[
3.422006250000001,
1.7997900586116042,
0.000003204242960246679
],
[
3.4220062500000017,
4.495501439016943,
1.5563730735365537
],
[
1.1406687500000003,
0.8998923316089174,
4.671398800247461
... | [
[
4.562675,
0,
2.7938326671498244e-16
],
[
2.065663570860361e-15,
5.395393770625859,
-3.1150318675646216
],
[
0,
0,
6.230064269999999
]
] | [
3,
3,
3,
3,
3,
3,
52,
52
] | [
1,
1,
1
] | -0.814819 | 0 | 0.068736 | 194 | 194 | [
"Li",
"Te"
] |
mp-1208762 | mp-1208762 | Sr2MnTeO6 | # generated using pymatgen
data_Sr2MnTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77006200
_cell_length_b 5.76907094
_cell_length_c 8.11836490
_cell_angle_alpha 90.17786256
_cell_angle_beta 90.00017994
_cell_angle_gamma 89.99980155
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2MnTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76907094
_cell_length_b 5.77006200
_cell_length_c 9.94481007
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.28012989
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.027648967647236795,
2.7453089486400866,
2.026760913081447
],
[
5.741489103580327,
3.025243506567036,
6.073782345345874
],
[
2.8568957612420585,
5.629774482532656,
2.023603207385484
],
[
2.9120230820812543,
0.13954317940648003,
6.0770300374690045
],
... | [
[
5.769043142909062,
0,
-0.017908824819366162
],
[
0.000019929063672746012,
5.770061999937128,
-0.000018121141992784916
],
[
0,
0,
8.1183649
]
] | [
38,
38,
38,
38,
25,
25,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.512326 | 1.4692 | 0 | 14 | 14 | [
"Mn",
"O",
"Sr",
"Te"
] |
mp-1223934 | mp-1223934 | HoUTe4 | # generated using pymatgen
data_HoUTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97362034
_cell_length_b 7.97362034
_cell_length_c 7.97362034
_cell_angle_alpha 149.49308888
_cell_angle_beta 135.06187875
_cell_angle_gamma 55.28895705
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoUTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19555000
_cell_length_b 6.09478800
_cell_length_c 14.12676200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.939902228109057,
4.821093013170491,
2.807253949140601
],
[
0.46789428936112837,
0.7672914656050341,
1.715808595938782
],
[
3.031014965997036,
1.65159334076689,
3.141372192729683
],
[
0.3764061713270628,
3.936175558829754,
1.3803138010729625
],
[
... | [
[
4.047746893195149,
0,
-1.1038047373007014
],
[
-0.6352001106035976,
5.596174353475563,
-2.3293334269179495
],
[
0,
0,
7.973620340000001
]
] | [
67,
92,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.217858 | 0 | 0 | 44 | 44 | [
"Ho",
"Te",
"U"
] |
mp-14883 | mp-14883 | Ba4Zr3S10 | # generated using pymatgen
data_Ba4Zr3S10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.31442651
_cell_length_b 18.31442651
_cell_length_c 18.31442651
_cell_angle_alpha 164.15441026
_cell_angle_beta 164.15441026
_cell_angle_gamma 22.48164556
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Ba4Zr3S10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04887000
_cell_length_b 5.04887000
_cell_length_c 35.92618400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.121571951492664,
2.1630671151198553,
15.244792406895188
],
[
2.7822547099332553,
2.836671961424527,
1.677775708829871
],
[
1.4725259737196366,
1.5013266496438236,
10.580999983207347
],
[
3.431300687706283,
3.498412426900558,
6.341568132517711
],
[
... | [
[
5.000677037055846,
0,
-0.6959291970824742
],
[
-0.0968503756299268,
4.999739076544382,
-0.6959291971924678
],
[
0,
0,
18.31442651
]
] | [
56,
56,
56,
56,
40,
40,
40,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.108679 | 0.5996 | 0.029016 | 139 | 139 | [
"Ba",
"S",
"Zr"
] |
mp-865707 | mp-865707 | TiSnRh2 | # generated using pymatgen
data_TiSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50060314
_cell_length_b 4.50060314
_cell_length_c 4.50060314
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36481400
_cell_length_b 6.36481400
_cell_length_c 6.36481400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.5984244343946754,
1.8373635379612925,
4.500603139999999
],
[
3.8976366515920122,
2.7560453069419397,
6.7509047099999995
],
[
1.2992122171973373,
0.9186817689806462,
2.2503015699999986
]
] | [
[
3.8976366515920122,
0,
2.2503015700000004
],
[
1.2992122171973373,
3.6747270759225867,
2.25030157
],
[
0,
0,
4.500603139999999
]
] | [
22,
50,
45,
45
] | [
1,
1,
1
] | -0.656581 | 0 | 0 | 225 | 225 | [
"Ti",
"Sn",
"Rh"
] |
mp-580541 | mp-580541 | Cs2NaSmCl6 | # generated using pymatgen
data_Cs2NaSmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79214278
_cell_length_b 7.79214278
_cell_length_c 7.79214278
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2NaSmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01975400
_cell_length_b 11.01975400
_cell_length_c 11.01975400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2493978657984988,
1.5905644844926663,
3.8960713900000004
],
[
6.748193597395496,
4.771693453477999,
11.688214170000002
],
[
4.4987957315969975,
3.1811289689853326,
7.792142780000001
],
[
0,
0,
0
],
[
3.3527680081342455,
4.801856918361917,
... | [
[
6.748193597395498,
0,
3.896071390000001
],
[
2.2493978657984974,
6.362257937970665,
3.896071390000002
],
[
0,
0,
7.792142779999999
]
] | [
55,
55,
11,
62,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.489006 | 5.1087 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Na",
"Sm"
] |
mp-1208004 | mp-1208004 | Tm5Ir3 | # generated using pymatgen
data_Tm5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25842762
_cell_length_b 8.25842762
_cell_length_c 6.08927400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999692
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25842762
_cell_length_b 8.25842762
_cell_length_c 6.08927400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.825463683364104e-15,
4.768005557470433,
-2.5630957595286425e-7
],
[
9.127318416820522e-16,
2.384002778735217,
4.129213681845213
],
[
3.0446370000000007,
2.384002778735217,
4.129213681845213
],
[
3.0446370000000016,
4.768005557470433,
-2.563095759528642... | [
[
6.089274,
0,
3.7286049566155997e-16
],
[
2.7381955250461565e-15,
7.15200833620565,
-4.129214194464364
],
[
0,
0,
8.25842762
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.848908 | 0 | 0.03432 | 193 | 193 | [
"Ir",
"Tm"
] |
mp-38511 | mp-38511 | Ag2S | # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26596100
_cell_length_b 4.45681500
_cell_length_c 6.18685648
_cell_angle_alpha 46.53268709
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45681500
_cell_length_b 6.26596100
_cell_length_c 6.18685648
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.46731291
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
2.519328111766011,
1.2253664766773065,
0.6229806405030002
],
[
2.9869616094103524,
0.4022919223917815,
3.546740702713
],
[
0.19060811358173374,
3.4704744783726458,
5.642980359497
],
[
0.6582416112260758,
2.647399924087121,
2.7192202972870003
],
[
... | [
[
4.456815,
0,
2.729012112070955e-16
],
[
-0.20062499636855433,
4.490216003390679,
2.752207399481694e-16
],
[
0,
0,
6.265961
]
] | [
47,
47,
47,
47,
16,
16
] | [
1,
1,
1
] | -0.180801 | 0.2335 | 0.041879 | 7 | 7 | [
"Ag",
"S"
] |
mp-1315 | mp-1315 | MgS | # generated using pymatgen
data_MgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69746419
_cell_length_b 3.69746419
_cell_length_c 3.69746419
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgS... | # generated using pymatgen
data_MgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22900400
_cell_length_b 5.22900400
_cell_length_c 5.22900400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgS... | [
[
0,
0,
0
],
[
2.134731945415501,
1.509483434618852,
3.697464189999999
]
] | [
[
3.2020979181232523,
0,
1.8487320949999995
],
[
1.06736597270775,
3.018966869237704,
1.8487320949999992
],
[
0,
0,
3.6974641899999994
]
] | [
12,
16
] | [
1,
1,
1
] | -1.677494 | 2.9642 | 0 | 225 | 225 | [
"Mg",
"S"
] |
mp-30534 | mp-30534 | UCuP2 | # generated using pymatgen
data_UCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66307346
_cell_length_b 9.66307346
_cell_length_c 9.66307346
_cell_angle_alpha 157.49550347
_cell_angle_beta 157.49550347
_cell_angle_gamma 32.03772565
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77108800
_cell_length_b 3.77108800
_cell_length_c 18.57573001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1639014365754377,
3.2917158038654355,
6.2396718911752025
],
[
0.3882980278559206,
0.4039843783144474,
1.9517057598481893
],
[
2.737349232322688,
0.9239250455449706,
4.0956888257317985
],
[
0.8148502321086698,
2.771775136634912,
4.095688825291594
],
... | [
[
3.698598732429697,
0,
-0.7358479040480991
],
[
-0.14639926799833927,
3.6957001821798827,
-0.735847904928507
],
[
0,
0,
9.66307346
]
] | [
92,
92,
29,
29,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.644898 | 0 | 0 | 139 | 139 | [
"Cu",
"P",
"U"
] |
mp-505780 | mp-505780 | Ge7Ir3 | # generated using pymatgen
data_Ge7Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61908192
_cell_length_b 7.61908192
_cell_length_c 7.61908192
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ge7Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79775800
_cell_length_b 8.79775800
_cell_length_c 8.79775800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8979174155154757,
4.665715752986902,
-1.26984698680742
],
[
-7.114675890582784e-16,
3.1104771686579333,
3.8095409599999996
],
[
3.591669662061904,
3.1104771686579338,
-1.2698469872296778
],
[
-0.8979174155154768,
4.665715752986901,
1.2698469868074187
... | [
[
7.183339324123808,
0,
-2.539693974459355
],
[
-3.5916696620619044,
6.220954337315868,
-2.539693972770323
],
[
0,
0,
7.61908192
]
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.271304 | 0 | 0 | 229 | 229 | [
"Ge",
"Ir"
] |
mp-1215526 | mp-1215526 | ZnFe3 | # generated using pymatgen
data_ZnFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49689145
_cell_length_b 2.49689145
_cell_length_c 8.16487715
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.60769142
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94908600
_cell_length_b 4.02998256
_cell_length_c 8.16487715
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
0.8707935836931678,
1.1899561287867464,
6.0641685675851
],
[
0,
0,
4.082438575
],
[
0.8707935836931678,
1.1899561287867464,
2.1007085824149003
]
] | [
[
2.49689145,
0,
1.528905061030447e-16
],
[
-0.7553042826136644,
2.3799122575734932,
1.528905061030447e-16
],
[
0,
0,
8.16487715
]
] | [
30,
26,
26,
26
] | [
1,
1,
1
] | 0.019966 | 0 | 0.035577 | 65 | 65 | [
"Fe",
"Zn"
] |
mp-1188132 | mp-1188132 | HoMoC2 | # generated using pymatgen
data_HoMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37889100
_cell_length_b 5.69114600
_cell_length_c 10.77516400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37889100
_cell_length_b 5.69114600
_cell_length_c 10.77516400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.84472275,
0.48525556368999995,
9.295173674272
],
[
0.8447227499999997,
3.33082856369,
6.867572325728001
],
[
2.5341682499999996,
5.20589043631,
1.4799903257280005
],
[
2.53416825,
2.36031743631,
3.9075916742720005
],
[
0.8447227499999999,
2... | [
[
3.378891,
0,
2.0689740239088995e-16
],
[
-3.484821866190131e-16,
5.691146,
3.484821866190131e-16
],
[
0,
0,
10.775164
]
] | [
67,
67,
67,
67,
42,
42,
42,
42,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.263867 | 0 | 0.05553 | 62 | 62 | [
"C",
"Ho",
"Mo"
] |
mp-975822 | mp-975822 | PrNdZn2 | # generated using pymatgen
data_PrNdZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23863877
_cell_length_b 5.23863877
_cell_length_c 5.23863877
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrNdZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40855400
_cell_length_b 7.40855400
_cell_length_c 7.40855400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.024529504046709,
2.1386653222102154,
5.23863877
],
[
4.536794256070064,
3.2079979833153223,
7.857958154999999
],
[
1.5122647520233554,
1.069332661105109,
2.619319385000001
]
] | [
[
4.536794256070065,
0,
2.6193193849999994
],
[
1.5122647520233539,
4.277330644420428,
2.619319384999999
],
[
0,
0,
5.23863877
]
] | [
59,
60,
30,
30
] | [
1,
1,
1
] | -0.312817 | 0 | 0 | 225 | 225 | [
"Pr",
"Nd",
"Zn"
] |
mp-28270 | mp-28270 | KCuS | # generated using pymatgen
data_KCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31486300
_cell_length_b 6.29872400
_cell_length_c 10.71625300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31486300
_cell_length_b 6.29872400
_cell_length_c 10.71625300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
3.98614725,
3.296015190892,
9.066003619265
],
[
1.32871575,
0.14665319089200002,
7.008375880735
],
[
3.9861472499999997,
6.152070809107999,
3.707877119265001
],
[
1.3287157499999998,
3.002708809108,
1.6502493807350003
],
[
2.6574315,
0,
1... | [
[
5.314863,
0,
3.2544149804283496e-16
],
[
-3.8568560926563066e-16,
6.298724,
3.8568560926563066e-16
],
[
0,
0,
10.716253
]
] | [
19,
19,
19,
19,
29,
29,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.929291 | 1.8822 | 0 | 62 | 62 | [
"K",
"Cu",
"S"
] |
mp-540771 | mp-540771 | BaZrS3 | # generated using pymatgen
data_BaZrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08830800
_cell_length_b 7.15496000
_cell_length_c 10.07677700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaZrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08830800
_cell_length_b 7.15496000
_cell_length_c 10.07677700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.06098071372399997,
0.30581014536,
2.51919425
],
[
3.605134713724,
3.2716698546400003,
7.55758275
],
[
3.483173286275999,
3.88329014536,
2.5191942500000004
],
[
7.027327286275999,
6.849149854639999,
7.557582750000001
],
[
3.544154,
0,
2.... | [
[
7.088308,
0,
4.3403368517852884e-16
],
[
-4.3811494310136734e-16,
7.15496,
4.3811494310136734e-16
],
[
0,
0,
10.076777
]
] | [
56,
56,
56,
56,
40,
40,
40,
40,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.108267 | 1.5003 | 0 | 62 | 62 | [
"Ba",
"Zr",
"S"
] |
mp-1079726 | mp-1079726 | Zr2SeN2 | # generated using pymatgen
data_Zr2SeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68367824
_cell_length_b 3.68367824
_cell_length_c 13.32423000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000424
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr2SeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68367824
_cell_length_b 3.68367824
_cell_length_c 13.32423000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.841839001960991,
1.0633863344526002,
5.349291942330001
],
[
-1.0985167591837831e-15,
2.126772668905201,
7.97493805767
],
[
-1.0985167591837831e-15,
2.126772668905201,
12.011406942330002
],
[
1.841839001960991,
1.0633863344526002,
1.312823057670002
],... | [
[
3.6836780039219823,
0,
1.043501050881513e-15
],
[
-1.841839001960993,
3.1901590033578007,
2.255602382852378e-16
],
[
0,
0,
13.32423
]
] | [
40,
40,
40,
40,
34,
34,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.808376 | 0.5297 | 0 | 194 | 194 | [
"N",
"Se",
"Zr"
] |
mp-2117 | mp-2117 | TbN | # generated using pymatgen
data_TbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49820715
_cell_length_b 3.49820715
_cell_length_c 3.49820715
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbN... | # generated using pymatgen
data_TbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94721200
_cell_length_b 4.94721200
_cell_length_c 4.94721200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbN... | [
[
2.019690839733574,
1.4281370886759621,
3.4982071500000007
],
[
0,
0,
0
]
] | [
[
3.02953625960036,
0,
1.7491035750000004
],
[
1.0098454198667868,
2.8562741773519242,
1.7491035750000001
],
[
0,
0,
3.49820715
]
] | [
65,
7
] | [
1,
1,
1
] | -1.83584 | 0.1863 | 0 | 225 | 225 | [
"Tb",
"N"
] |
mp-755165 | mp-755165 | YScO3 | # generated using pymatgen
data_YScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46844800
_cell_length_b 5.76218000
_cell_length_c 7.99589900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46844800
_cell_length_b 5.76218000
_cell_length_c 7.99589900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
5.360982059904001,
5.40160582432,
5.99692425
],
[
2.626758059904,
3.2416641756799995,
1.9989747500000004
],
[
2.8416899400960003,
2.52051582432,
5.99692425
],
[
0.10746594009599998,
0.36057417568000005,
1.99897475
],
[
2.734224,
0,
1.6742... | [
[
5.468448,
0,
3.3484586697518727e-16
],
[
-3.5283176465554476e-16,
5.76218,
3.5283176465554476e-16
],
[
0,
0,
7.995899
]
] | [
39,
39,
39,
39,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.94113 | 4.4314 | 0.028696 | 62 | 62 | [
"O",
"Sc",
"Y"
] |
mp-37263 | mp-37263 | Ca(NdTe2)2 | # generated using pymatgen
data_Ca(NdTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29391459
_cell_length_b 8.29391459
_cell_length_c 8.29391459
_cell_angle_alpha 109.77016499
_cell_angle_beta 109.77016499
_cell_angle_gamma 108.87497219
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ca(NdTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.54162200
_cell_length_b 9.54162200
_cell_length_c 9.64733000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.9433845059067667,
5.088007667251575,
-1.3415577726415835
],
[
0,
0,
0
],
[
-2.48163837227903,
5.936008945126837,
1.4450820228499
],
[
3.8893314552680076,
1.6917082772793648,
-1.3839400343117145
],
[
5.354786985636048,
2.544003833625788,
... | [
[
7.805046621074439,
0,
-2.805399523023587
],
[
-3.945518406173937,
6.7840102230021,
-2.6831155448397204
],
[
0,
0,
8.29391459
]
] | [
20,
20,
60,
60,
60,
60,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.727696 | 1.1018 | 0.030162 | 122 | 122 | [
"Ca",
"Nd",
"Te"
] |
mp-1104454 | mp-1104454 | Ta4Ga(TeSe)4 | # generated using pymatgen
data_Ta4Ga(TeSe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79220925
_cell_length_b 7.79220925
_cell_length_c 7.79220925
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ta4Ga(TeSe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01984800
_cell_length_b 11.01984800
_cell_length_c 11.01984800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
4.4988386069035,
5.041114456866302,
7.792209249999999
],
[
3.622045081662478,
2.5611678672727636,
6.273558316535126
],
[
3.622045081662478,
2.5611678672727636,
9.310860183464875
],
[
6.252425657385545,
2.561167867272764,
7.792209250000001
],
[
0,... | [
[
6.748251162104088,
0,
3.896104624999999
],
[
2.2494170540346947,
6.3623122104984,
3.8961046249999987
],
[
0,
0,
7.792209249999999
]
] | [
73,
73,
73,
73,
31,
52,
52,
52,
52,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.859265 | 0 | 0 | 216 | 216 | [
"Ga",
"Se",
"Ta",
"Te"
] |
mp-1206697 | mp-1206697 | EuNiP | # generated using pymatgen
data_EuNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91529308
_cell_length_b 3.91529308
_cell_length_c 4.21833600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998438
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91529308
_cell_length_b 3.91529308
_cell_length_c 4.21833600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.669395899865646e-16,
2.2604953357961115,
2.1091680000000004
],
[
1.9576470021929238,
1.1302476678980555,
4.218336000000001
],
[
0,
0,
0
]
] | [
[
3.9152940043858484,
0,
1.1091125238787973e-15
],
[
-1.9576470021929246,
3.390743003694167,
2.397425569072891e-16
],
[
0,
0,
4.218336
]
] | [
63,
28,
15
] | [
1,
1,
1
] | -0.968575 | 0 | 0 | 187 | 187 | [
"Eu",
"Ni",
"P"
] |
mp-1104369 | mp-1104369 | NaV2O4 | # generated using pymatgen
data_NaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02608422
_cell_length_b 6.08296000
_cell_length_c 6.68326618
_cell_angle_alpha 117.06936493
_cell_angle_beta 102.97141534
_cell_angle_gamma 89.99847660
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.90231228
_cell_length_b 6.08296000
_cell_length_c 5.02608422
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.59973943
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4814228802072678,
1.6191153529446676,
8.362716088624897
],
[
0.7786859624140362,
3.7597248816608713,
2.2170638646897145
],
[
1.0883563199419204,
0.6494781723297426,
3.899924399479272
],
[
0.8921019085085589,
3.303088696580219,
5.381914221762008
],
... | [
[
4.897862206365925,
0,
1.1280374080611542
],
[
-0.6377527259918951,
5.378834855770683,
2.7683586141315386
],
[
0,
0,
6.683387846151151
]
] | [
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.408843 | 0.5774 | 0.033419 | 15 | 15 | [
"Na",
"O",
"V"
] |
mp-1178535 | mp-1178535 | Ba3Y2O6 | # generated using pymatgen
data_Ba3Y2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34688668
_cell_length_b 11.34688668
_cell_length_c 11.34688668
_cell_angle_alpha 157.56415343
_cell_angle_beta 157.56415343
_cell_angle_gamma 31.93866590
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba3Y2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41487400
_cell_length_b 4.41487400
_cell_length_c 21.81800001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.842025480981841,
2.956104232512123,
2.9828628314364107
],
[
2.080091957231761,
2.16358673767518,
-0.8588749055288303
],
[
1.3181584334816814,
1.371069242838237,
6.64627403750593
],
[
3.737222176063931,
3.887234075284964,
7.496525530744918
],
[
... | [
[
4.330524951538182,
0,
-0.8588749051773886
],
[
-0.170341037074659,
4.32717347535036,
-0.858874905880272
],
[
0,
0,
11.34688668
]
] | [
56,
56,
56,
39,
39,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.319181 | 2.5363 | 0.034527 | 139 | 139 | [
"Ba",
"O",
"Y"
] |
mp-12783 | mp-12783 | Sr(CdGa)2 | # generated using pymatgen
data_Sr(CdGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60588969
_cell_length_b 6.60588969
_cell_length_c 6.60588969
_cell_angle_alpha 139.21566622
_cell_angle_beta 139.21566622
_cell_angle_gamma 59.04615704
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(CdGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60356400
_cell_length_b 4.60356400
_cell_length_c 11.49632600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.6315363868854124,
3.205242242202071,
1.6988610289577906
],
[
3.087216770900799,
1.0684140807340234,
1.6988610287349373
],
[
2.266167268070181,
2.6043191529777032,
-0.5097987306852774
],
[
1.45258588971603,
1.6693371699583905,
... | [
[
4.315056962908493,
0,
-1.6040838163764892
],
[
-0.5963038051222811,
4.273656322936095,
-1.604083815930782
],
[
0,
0,
6.60588969
]
] | [
38,
48,
48,
31,
31
] | [
1,
1,
1
] | -0.334068 | 0 | 0 | 139 | 139 | [
"Sr",
"Cd",
"Ga"
] |
mp-1298053 | mp-1298053 | Sr2VMoO6 | # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03279793
_cell_length_b 7.91393315
_cell_length_c 8.05112595
_cell_angle_alpha 90.02568402
_cell_angle_beta 90.11080330
_cell_angle_gamma 89.99543092
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03279793
_cell_length_b 7.91393315
_cell_length_c 8.05112595
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.016165784345173,
1.9486238158783067,
6.060897737770524
],
[
2.0172327044100657,
5.965181891445637,
1.9786724344589777
],
[
2.016702197903139,
1.949288586194047,
1.9813586791440094
],
[
2.0166962746218324,
5.96431135888931,
6.058565834864486
],
[
... | [
[
4.032790388869512,
0,
-0.007798952106896261
],
[
0.0006242410351384302,
7.913932330241227,
-0.0035475843460587107
],
[
0,
0,
8.05112595
]
] | [
38,
38,
38,
38,
23,
23,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.726446 | 0 | 0.039873 | 47 | 47 | [
"Mo",
"O",
"Sr",
"V"
] |
mp-1215525 | mp-1215525 | ZnFeSb2 | # generated using pymatgen
data_ZnFeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22972451
_cell_length_b 4.22972451
_cell_length_c 5.17619601
_cell_angle_alpha 89.99270175
_cell_angle_beta 90.00729825
_cell_angle_gamma 120.06788074
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnFeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22972451
_cell_length_b 4.22972451
_cell_length_c 5.17619601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
2.588098005
],
[
-6.079761486146015e-16,
2.440292536381533,
1.5507038576119037
],
[
2.112691999390334,
1.2240084414213706,
3.6249533764593282
]
] | [
[
4.225383998780668,
0,
2.587301494637594e-16
],
[
-2.112691999390335,
3.6643009778029034,
-0.0005387759287681424
],
[
0,
0,
5.17619601
]
] | [
30,
26,
51,
51
] | [
1,
1,
1
] | -0.065784 | 0 | 0.061131 | 164 | 164 | [
"Fe",
"Sb",
"Zn"
] |
mp-1095128 | mp-1095128 | TiPOs | # generated using pymatgen
data_TiPOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26296183
_cell_length_b 6.26296183
_cell_length_c 3.71258700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999822
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiPOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26296183
_cell_length_b 6.26296183
_cell_length_c 3.71258700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8562935000000012,
3.1751200829449906,
4.429805329641649
],
[
1.856293500000001,
2.2487640620525675,
1.2983244434206225
],
[
1.8562935,
1.806342833833631e-16,
3.66631280343468
],
[
3.712587000000001,
1.8079613816658529,
3.1314808588323175
],
[
3... | [
[
3.712587,
0,
2.273303893053037e-16
],
[
2.076571306414381e-15,
5.423884144997558,
-3.1314810835030493
],
[
0,
0,
6.26296183
]
] | [
22,
22,
22,
15,
15,
15,
76,
76,
76
] | [
1,
1,
1
] | -0.831337 | 0 | 0 | 189 | 189 | [
"Os",
"P",
"Ti"
] |
mp-623532 | mp-623532 | Eu | # generated using pymatgen
data_Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90076446
_cell_length_b 3.90076446
_cell_length_c 3.90076446
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu
_... | # generated using pymatgen
data_Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51651400
_cell_length_b 5.51651400
_cell_length_c 5.51651400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu
_... | [
[
0,
0,
0
]
] | [
[
3.3781611165394874,
0,
1.9503822300000004
],
[
1.1260537055131619,
3.1849608445943876,
1.9503822300000002
],
[
0,
0,
3.900764459999999
]
] | [
63
] | [
1,
1,
1
] | 0.035042 | 0 | 0.035042 | 225 | 225 | [
"Eu"
] |
mp-19068 | mp-19068 | TmVO4 | # generated using pymatgen
data_TmVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93993234
_cell_length_b 5.93993234
_cell_length_c 5.93993234
_cell_angle_alpha 106.34208590
_cell_angle_beta 106.34208590
_cell_angle_gamma 115.92897886
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12112600
_cell_length_b 7.12112600
_cell_length_c 6.30161200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
3.4757918877167073,
1.1797942833541615,
1.2986376293779176
],
[
-0.9725290934814123,
3.5393828500624838,
1.2986376294679023
],
[
1.2516313971176478,
2.359588566708323,
-1.6713285405770906
],
[
1.0999075224068442,
4.07979470031855... | [
[
5.699952378315766,
0,
-1.671328540667075
],
[
-3.1966895840804694,
4.719177133416646,
-1.671328540487107
],
[
0,
0,
5.939932340000001
]
] | [
69,
69,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.217513 | 2.9608 | 0 | 141 | 141 | [
"O",
"Tm",
"V"
] |
mp-774712 | mp-774712 | LiCuS | # generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87426619
_cell_length_b 3.87426619
_cell_length_c 6.85300700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000330
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87426619
_cell_length_b 3.87426619
_cell_length_c 6.85300700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.4265035
],
[
1.9371329983768033,
1.1184043324495248,
5.13975525
],
[
-7.63414147313844e-17,
2.2368086648990495,
1.7132517500000004
],
[
1.9371329983768033,
1.1184043324495248,
1.7132517500000009
],
[
-7.634141... | [
[
3.8742659967536066,
0,
1.0974902352221239e-15
],
[
-1.9371329983768044,
3.3552129973485747,
2.3723038443141553e-16
],
[
0,
0,
6.853007
]
] | [
3,
3,
29,
29,
16,
16
] | [
1,
1,
1
] | -0.854296 | 0.8512 | 0.05476 | 194 | 194 | [
"Li",
"Cu",
"S"
] |
mp-760998 | mp-760998 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00706500
_cell_length_b 4.54725200
_cell_length_c 13.64676039
_cell_angle_alpha 87.84658324
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54725200
_cell_length_b 3.00706500
_cell_length_c 13.64676039
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.15341676
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.0070649999999994,
4.450778823613026,
4.468187389221588
],
[
3.007065,
0.09326189163985048,
9.00770834782724
],
[
1.5035324999999997,
2.3607881929989034,
2.0928964757971436
],
[
1.5035324999999997,
2.272020357626438,
6.73794... | [
[
3.007065,
0,
1.8412962635390177e-16
],
[
-2.7824224585648423e-16,
4.544040715252876,
-0.17086465295117234
],
[
0,
0,
13.64676039
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.948793 | 0 | 0.050786 | 10 | 10 | [
"F",
"Mn",
"O"
] |
mp-961697 | mp-961697 | ScGeAu | # generated using pymatgen
data_ScGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45022885
_cell_length_b 4.45022885
_cell_length_c 4.45022885
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29357400
_cell_length_b 6.29357400
_cell_length_c 6.29357400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2846704122514692,
0.9083991600927308,
2.2251144249999997
],
[
3.854011236754408,
2.7251974802781938,
6.675343275
],
[
2.5693408245029388,
1.816798320185463,
4.450228849999999
]
] | [
[
3.854011236754408,
0,
2.2251144250000006
],
[
1.2846704122514692,
3.633596640370925,
2.225114425
],
[
0,
0,
4.450228849999999
]
] | [
21,
32,
79
] | [
1,
1,
1
] | -0.693089 | 0.3209 | 0.029349 | 216 | 216 | [
"Sc",
"Ge",
"Au"
] |
mp-30366 | mp-30366 | Ca3Au | # generated using pymatgen
data_Ca3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81694400
_cell_length_b 7.86182200
_cell_length_c 9.91693500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Ca3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81694400
_cell_length_b 7.86182200
_cell_length_c 9.91693500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
4.517745578512,
1.375292107926,
4.326590152605
],
[
1.1092735785119998,
2.555618892074,
5.590344847395
],
[
5.707670421488,
5.306203107926,
0.6318773473950007
],
[
2.2991984214879997,
6.486529892074,
9.285057652605001
],
[
0.9784155214879999,
... | [
[
6.816944,
0,
4.1741743247833774e-16
],
[
-4.813977573883122e-16,
7.861822,
4.813977573883122e-16
],
[
0,
0,
9.916935
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.481327 | 0 | 0.004153 | 62 | 62 | [
"Ca",
"Au"
] |
mp-1187039 | mp-1187039 | SmPd2Pb | # generated using pymatgen
data_SmPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93216031
_cell_length_b 4.93216031
_cell_length_c 4.93216031
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97512800
_cell_length_b 6.97512800
_cell_length_c 6.97512800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.271376123997333,
3.0203190222768264,
7.398240465000002
],
[
1.423792041332445,
1.0067730074256103,
2.466080155000002
],
[
2.8475840826648895,
2.0135460148512188,
4.932160310000001
]
] | [
[
4.271376123997333,
0,
2.466080155
],
[
1.4237920413324443,
4.027092029702434,
2.4660801550000007
],
[
0,
0,
4.932160310000001
]
] | [
62,
46,
46,
82
] | [
1,
1,
1
] | -0.667405 | 0 | 0.024023 | 225 | 225 | [
"Pb",
"Pd",
"Sm"
] |
mp-1102515 | mp-1102515 | ZnSe2 | # generated using pymatgen
data_ZnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37412900
_cell_length_b 6.37412900
_cell_length_c 6.37412900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37412900
_cell_length_b 6.37412900
_cell_length_c 6.37412900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
3.1870645,
3.1870645,
3.9030283386011594e-16
],
[
3.1870645,
0,
3.1870645
],
[
-1.9515141693005797e-16,
3.1870645,
3.1870645
],
[
0,
0,
0
],
[
0.6917396014669996,
5.682389398533,
2.4953248985330005
],
[
5.682389398533,
2.49532... | [
[
6.374129,
0,
3.9030283386011594e-16
],
[
-3.9030283386011594e-16,
6.374129,
3.9030283386011594e-16
],
[
0,
0,
6.374129
]
] | [
30,
30,
30,
30,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.644162 | 1.1764 | 0 | 205 | 205 | [
"Se",
"Zn"
] |
mp-861880 | mp-861880 | AcCdRh2 | # generated using pymatgen
data_AcCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92067689
_cell_length_b 4.92067689
_cell_length_c 4.92067689
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AcCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95888799
_cell_length_b 6.95888799
_cell_length_c 6.95888799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.840954127036671,
2.0088579282675374,
4.920676889999999
],
[
0,
0,
0
],
[
4.2614311905550055,
3.013286892401307,
7.381015334999999
],
[
1.4204770635183348,
1.0044289641337683,
2.4603384449999988
]
] | [
[
4.261431190555006,
0,
2.4603384449999997
],
[
1.4204770635183344,
4.017715856535077,
2.460338444999999
],
[
0,
0,
4.920676889999999
]
] | [
89,
48,
45,
45
] | [
1,
1,
1
] | -0.353525 | 0 | 0 | 225 | 225 | [
"Ac",
"Cd",
"Rh"
] |
mp-1227700 | mp-1227700 | BaSr4Cl10 | # generated using pymatgen
data_BaSr4Cl10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.18596121
_cell_length_b 18.18596121
_cell_length_c 18.18596121
_cell_angle_alpha 164.09801406
_cell_angle_beta 164.09801406
_cell_angle_gamma 22.56218844
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_BaSr4Cl10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03118400
_cell_length_b 5.03118400
_cell_length_c 35.66919001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.944739143631658,
1.9830531971571632,
13.92394281194301
],
[
3.9067440555600643,
3.983712322150131,
9.785543857221365
],
[
0.978872327221311,
0.9981574672682975,
7.008529832422931
],
[
2.940877239149718,
2.9988165922612655,
... | [
[
4.982817952162064,
0,
-0.6959437599700546
],
[
-0.09720156938068833,
4.981869789418429,
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],
[
0,
0,
18.18596121
]
] | [
56,
38,
38,
38,
38,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.903851 | 5.1547 | 0.005478 | 139 | 139 | [
"Ba",
"Cl",
"Sr"
] |
mp-27607 | mp-27607 | Bi4Se3 | # generated using pymatgen
data_Bi4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.84029066
_cell_length_b 13.84029066
_cell_length_c 13.84029047
_cell_angle_alpha 17.99432315
_cell_angle_beta 17.99432315
_cell_angle_gamma 17.99432098
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Bi4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32884224
_cell_length_b 4.32884224
_cell_length_c 40.83829290
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.531163980538072,
2.659793783893433,
12.903054835993814
],
[
1.8286143413301166,
1.073396831167135,
2.291171958829243
],
[
5.434863040962254,
3.190265237531079,
7.195494028130503
],
[
0.9249152809059344,
0.5429253775294886,
7.998732766692545
],
[
... | [
[
4.275580823680791,
0,
0.6769681624115247
],
[
2.0841974981873976,
3.733190615060568,
0.6769681624115247
],
[
0,
0,
13.84029047
]
] | [
83,
83,
83,
83,
34,
34,
34
] | [
1,
1,
1
] | -0.472229 | 0.0037 | 0.005929 | 166 | 166 | [
"Bi",
"Se"
] |
mp-4676 | mp-4676 | La3(B3Ru4)2 | # generated using pymatgen
data_La3(B3Ru4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09081087
_cell_length_b 9.24147981
_cell_length_c 5.65958485
_cell_angle_alpha 81.41711156
_cell_angle_beta 64.90081590
_cell_angle_gamma 33.68207254
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La3(B3Ru4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58773400
_cell_length_b 9.84382200
_cell_length_c 17.61808800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
4.356833653469469,
1.6393256745603179e-15,
4.745892186605268
],
[
0.9694339701805383,
1.092883783040212e-15,
6.184860967608453
],
[
5.326267625662167,
3.2567202253737877,
1.6892733500059354
],
[
2.6631338128538395,
1.665190772685... | [
[
5.326267623650007,
0,
1.6892733515615326
],
[
2.6631338148659998,
4.921910998059157,
0.8446366734297761
],
[
0,
0,
9.241479802652188
]
] | [
57,
57,
57,
5,
5,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.445874 | 0 | 0 | 69 | 69 | [
"B",
"La",
"Ru"
] |
mp-1114347 | mp-1114347 | KRb2AlF6 | # generated using pymatgen
data_KRb2AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24486728
_cell_length_b 6.24486728
_cell_length_c 6.24486728
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KRb2AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83157600
_cell_length_b 8.83157600
_cell_length_c 8.83157600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6054758051614852,
2.5494563912337154,
6.244867279999999
],
[
1.8027379025807435,
1.2747281956168586,
3.122433639999999
],
[
5.408213707742229,
3.8241845868505724,
9.367300919999998
],
[
0,
0,
0
],
[
2.5552836290614627,
4.034652409772481,
... | [
[
5.40821370774223,
0,
3.1224336399999992
],
[
1.8027379025807424,
5.09891278246743,
3.1224336399999992
],
[
0,
0,
6.24486728
]
] | [
19,
37,
37,
13,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.429508 | 6.4284 | 0 | 225 | 225 | [
"Al",
"F",
"K",
"Rb"
] |
mp-1104380 | mp-1104380 | NdMg5Ni | # generated using pymatgen
data_NdMg5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14455100
_cell_length_b 5.60938028
_cell_length_c 14.30407000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.68048627
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NdMg5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14455100
_cell_length_b 10.42512800
_cell_length_c 14.30407000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0722756145274537,
1.194146286663628,
3.5760175000000003
],
[
3.853959554448222e-7,
4.018417712915699,
10.7280525
],
[
2.072275900776599,
4.178787456926758,
5.12049945825
],
[
9.914681025421197e-8,
1.0337765426525707,
9.183570541749999
],
[
2.07... | [
[
4.144551,
0,
2.537805558026481e-16
],
[
-2.0722750000765906,
5.212563999579328,
3.434754802551142e-16
],
[
0,
0,
14.30407
]
] | [
60,
60,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
28,
28
] | [
1,
1,
1
] | -0.144954 | 0 | 0.000648 | 63 | 63 | [
"Mg",
"Nd",
"Ni"
] |
mp-510662 | mp-510662 | CsUAgSe3 | # generated using pymatgen
data_CsUAgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30008084
_cell_length_b 8.30008084
_cell_length_c 10.94223400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.05764018
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsUAgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28837200
_cell_length_b 16.03668399
_cell_length_c 10.94223400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.144185998894125,
3.926084937866915,
2.735558500000001
],
[
-1.868347068098937e-16,
4.092257057376335,
8.2066755
],
[
0,
0,
0
],
[
0,
0,
5.471117
],
[
6.224545071181086e-16,
7.355016635344758,
2.7355585000000007
],
[
2.1441859988... | [
[
4.288371997788248,
0,
1.2147969180526847e-15
],
[
-2.144185998894123,
8.01834199524325,
5.082333716685137e-16
],
[
0,
0,
10.942234
]
] | [
55,
55,
92,
92,
47,
47,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.280083 | 0 | 0 | 63 | 63 | [
"Ag",
"Cs",
"Se",
"U"
] |
mp-865215 | mp-865215 | TmHfRu2 | # generated using pymatgen
data_TmHfRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65935568
_cell_length_b 4.65935568
_cell_length_c 4.65935568
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmHfRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58932399
_cell_length_b 6.58932399
_cell_length_c 6.58932399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.690080256098212,
1.90217399102309,
4.659355680000001
],
[
4.0351203841473176,
2.853260986534635,
6.98903352
],
[
1.345040128049106,
0.9510869955115454,
2.3296778400000004
]
] | [
[
4.0351203841473176,
0,
2.3296778400000004
],
[
1.345040128049106,
3.80434798204618,
2.3296778400000004
],
[
0,
0,
4.65935568
]
] | [
69,
72,
44,
44
] | [
1,
1,
1
] | -0.631434 | 0 | 0 | 225 | 225 | [
"Tm",
"Hf",
"Ru"
] |
mp-1103567 | mp-1103567 | Zr4NiP | # generated using pymatgen
data_Zr4NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48255900
_cell_length_b 6.48255900
_cell_length_c 5.35538400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr4NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48255900
_cell_length_b 6.48255900
_cell_length_c 5.35538400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6776920000000004,
1.04667397614,
4.288906412313
],
[
2.6776919999999995,
5.43588502386,
2.1936525876870006
],
[
2.6776919999999995,
4.288906412313,
5.43588502386
],
[
2.677692,
2.193652587687,
1.0466739761400004
],
[
-6.409029673153419e-17,
... | [
[
5.355384,
0,
3.2792269369024745e-16
],
[
-3.9694225648169336e-16,
6.482559,
3.9694225648169336e-16
],
[
0,
0,
6.482559
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
28,
28,
15,
15
] | [
1,
1,
1
] | -0.652526 | 0 | 0.074203 | 124 | 124 | [
"Ni",
"P",
"Zr"
] |
mp-12923 | mp-12923 | SrPIr | # generated using pymatgen
data_SrPIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38356700
_cell_length_b 6.38356700
_cell_length_c 6.38356700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrPIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38356700
_cell_length_b 6.38356700
_cell_length_c 6.38356700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.9511662467530004,
2.4324007532470002,
5.624184253247001
],
[
2.432400753247,
5.624184253247,
3.951166246753001
],
[
0.759382746753,
0.759382746753,
0.7593827467530001
],
[
5.624184253247,
3.9511662467530004,
2.4324007532470007
],
[
1.0303013302... | [
[
6.383567,
0,
3.908807446846336e-16
],
[
-3.908807446846336e-16,
6.383567,
3.908807446846336e-16
],
[
0,
0,
6.383567
]
] | [
38,
38,
38,
38,
15,
15,
15,
15,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.983722 | 0 | 0 | 198 | 198 | [
"Sr",
"P",
"Ir"
] |
mp-1218499 | mp-1218499 | Sr3LaTa3O12 | # generated using pymatgen
data_Sr3LaTa3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.73969665
_cell_length_b 9.73969665
_cell_length_c 9.73969720
_cell_angle_alpha 33.95015768
_cell_angle_beta 33.95015768
_cell_angle_gamma 33.95015509
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr3LaTa3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68712029
_cell_length_b 5.68712029
_cell_length_c 27.50863928
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.093699412825484,
0.6707101735124059,
6.156794706870065
],
[
5.641281728312708,
3.4595109062499985,
10.738545545208341
],
[
2.2606757771669566,
1.3863573711188266,
2.3338407250067363
],
[
6.767125286662415,
4.1499334478675145,
7.050340500218447
],
[... | [
[
5.4393430147641215,
0,
1.6603879224838813
],
[
2.4662510639917716,
4.848098402634037,
1.6603879224838813
],
[
0,
0,
9.7396972
]
] | [
38,
38,
38,
57,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.505024 | 3.2166 | 0.050068 | 160 | 160 | [
"La",
"O",
"Sr",
"Ta"
] |
mp-1229081 | mp-1229081 | AgSb(PbS2)2 | # generated using pymatgen
data_AgSb(PbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27875511
_cell_length_b 7.27875511
_cell_length_c 7.27875511
_cell_angle_alpha 133.49771869
_cell_angle_beta 133.49771869
_cell_angle_gamma 67.87358455
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_AgSb(PbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74675400
_cell_length_b 5.74675400
_cell_length_c 12.07769600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
2.152650255614822,
2.5946362692557834,
-2.2686009520840997
],
[
0.5889644334470264,
3.891954403883675,
1.3707766029502855
],
[
3.7163360777826178,
1.2973181346278917,
1.3707766028815151
],
[
4.792661205590028,
2.5946362692557834,... | [
[
5.280021899950413,
0,
-2.26860095215287
],
[
-0.9747213887207692,
5.189272538511567,
-2.268600952015329
],
[
0,
0,
7.27875511
]
] | [
47,
51,
82,
82,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.53602 | 0.1847 | 0.077129 | 139 | 139 | [
"Ag",
"Pb",
"S",
"Sb"
] |
mp-1208494 | mp-1208494 | TbMn6(Sn2Ge)2 | # generated using pymatgen
data_TbMn6(Sn2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34495405
_cell_length_b 5.34495405
_cell_length_c 8.68671700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000058
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_TbMn6(Sn2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34495405
_cell_length_b 5.34495405
_cell_length_c 8.68671700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0,
0,
0
],
[
4.440892098500626e-16,
4.6288660028871425,
2.0223111511850016
],
[
4.440892098500626e-16,
4.6288660028871425,
6.664405848815002
],
[
4.0087155023568055,
2.3144330014435712,
2.022311151185002
],
[
4.0087155023568055,
2.31443300144... | [
[
5.344954003142408,
0,
1.5141022405471295e-15
],
[
-2.6724770015712034,
4.6288660028871425,
3.272840434461091e-16
],
[
0,
0,
8.686717
]
] | [
65,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
32,
32
] | [
1,
1,
1
] | -0.225084 | 0 | 0 | 191 | 191 | [
"Ge",
"Mn",
"Sn",
"Tb"
] |
mp-553342 | mp-553342 | CsBe2BO3F2 | # generated using pymatgen
data_CsBe2BO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81292659
_cell_length_b 7.81292659
_cell_length_c 7.81292701
_cell_angle_alpha 33.34089227
_cell_angle_beta 33.34089227
_cell_angle_gamma 33.34088738
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsBe2BO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48253238
_cell_length_b 4.48253238
_cell_length_c 22.11554032
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.1993512244163926,
0.7338767428075983,
3.8077768704632837
],
[
5.049320081357859,
3.089652554866109,
6.576927207107812
],
[
3.124335652887126,
1.9117646488368534,
5.19235203878555
],
[
1.7989081151290158,
1.9117646488368534,
... | [
[
4.294134444884696,
0,
1.2858885337855503
],
[
1.9545368608895561,
3.8235292976737068,
1.2858885337855501
],
[
0,
0,
7.81292701
]
] | [
55,
4,
4,
5,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -3.167719 | 5.884 | 0 | 155 | 155 | [
"B",
"Be",
"Cs",
"F",
"O"
] |
mp-29175 | mp-29175 | Ca2AuN | # generated using pymatgen
data_Ca2AuN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31581890
_cell_length_b 9.31581890
_cell_length_c 4.96661000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.97280771
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2AuN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55942400
_cell_length_b 18.28847801
_cell_length_c 4.96661000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.112796728356494,
1.2416525000000003,
1.5398241739884455
],
[
1.3810693647458787,
3.724957500000001,
7.095995503440372
],
[
2.7378388908142286,
1.2416525000000003,
4.751318460574729
],
[
0.7560272022881431,
3.724957500000001,
3.88450121685409
],
[
... | [
[
3.493866093102372,
0,
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],
[
7.98691803311048e-16,
4.96661,
3.041171519556618e-16
],
[
0,
0,
9.3158189
]
] | [
20,
20,
20,
20,
79,
79,
7,
7
] | [
1,
1,
1
] | -0.896703 | 0.0888 | 0 | 63 | 63 | [
"Ca",
"Au",
"N"
] |
mp-1079971 | mp-1079971 | Sr2ZnMoO6 | # generated using pymatgen
data_Sr2ZnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69705132
_cell_length_b 5.69705132
_cell_length_c 5.69705132
_cell_angle_alpha 120.38143622
_cell_angle_beta 120.38143622
_cell_angle_gamma 89.34059307
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2ZnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66417400
_cell_length_b 5.66417400
_cell_length_c 8.10307600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.01878173979028573,
3.481814093825355,
0.03278245102078792
],
[
3.2827395380657016,
1.1606046979417852,
0.03278245136775456
],
[
1.6507606389279934,
2.32120939588357,
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],
[
0,
0,
0
],
[
0.07845451347643714,
3.7101793166111... | [
[
4.91471843720341,
0,
-2.8157432084587626
],
[
-1.6131971593474221,
4.642418791767139,
-2.8157432091526946
],
[
0,
0,
5.69705132
]
] | [
38,
38,
30,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.562546 | 2.5027 | 0.010878 | 87 | 87 | [
"Mo",
"O",
"Sr",
"Zn"
] |
mp-1221146 | mp-1221146 | Na4Si2PbSe6 | # generated using pymatgen
data_Na4Si2PbSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13254872
_cell_length_b 7.13254872
_cell_length_c 8.03462430
_cell_angle_alpha 81.42090891
_cell_angle_beta 81.42090891
_cell_angle_gamma 119.88710771
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Na4Si2PbSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14471600
_cell_length_b 12.34690400
_cell_length_c 8.03462430
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.32797064
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.650544227437387,
2.9841857431709142,
-1.0639944410878086
],
[
-1.8640675733026617,
4.925664977052552,
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],
[
5.1601305069201615,
1.0454826182064483,
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],
[
-0.13299705541012521,
3.9694178426847047,
2.953317708912192
... | [
[
7.052741812409405,
0,
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],
[
-3.75483078387794,
5.970126703592685,
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],
[
0,
0,
8.0346243
]
] | [
11,
11,
11,
11,
14,
14,
82,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.073682 | 2.0895 | 0 | 5 | 5 | [
"Na",
"Pb",
"Se",
"Si"
] |
mp-11859 | mp-11859 | La(SiAu)2 | # generated using pymatgen
data_La(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03078764
_cell_length_b 6.03078764
_cell_length_c 6.03078764
_cell_angle_alpha 137.35867906
_cell_angle_beta 137.35867906
_cell_angle_gamma 61.88664489
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38543400
_cell_length_b 4.38543400
_cell_length_c 10.34492801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.1278106233552476,
2.480901558728012,
-0.5790450539163888
],
[
1.3351579050210773,
1.5567152881733677,
3.420857631809244
],
[
2.908389978844244,
1.009404211725345,
1.4209062889855613
],
[
0.5545785495320816,
3.0282126351760352,
... | [
[
4.085295693500325,
0,
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],
[
-0.6223271651239994,
4.03761684690138,
-1.5944875311318392
],
[
0,
0,
6.03078764
]
] | [
57,
14,
14,
79,
79
] | [
1,
1,
1
] | -0.655783 | 0 | 0 | 139 | 139 | [
"Au",
"La",
"Si"
] |
mp-3345 | mp-3345 | Cu3AsS4 | # generated using pymatgen
data_Cu3AsS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17321400
_cell_length_b 6.46220600
_cell_length_c 7.44549600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu3AsS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17321400
_cell_length_b 6.46220600
_cell_length_c 7.44549600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.154274579448,
5.42860846133,
3.722748000000001
],
[
3.0418511984999994,
4.3388026548720005,
1.8640097055840006
],
[
3.0418511984999994,
4.3388026548720005,
5.581486294416001
],
[
6.1284581985,
2.123403345128,
5.5867577055840005
],
[
3.067667579... | [
[
6.173214,
0,
3.7800033827758144e-16
],
[
-3.9569599466654103e-16,
6.462206,
3.9569599466654103e-16
],
[
0,
0,
7.445496
]
] | [
29,
29,
29,
29,
29,
29,
33,
33,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.446619 | 0.0392 | 0 | 31 | 31 | [
"Cu",
"As",
"S"
] |
mp-8458 | mp-8458 | BaAsPt | # generated using pymatgen
data_BaAsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82925500
_cell_length_b 6.82925500
_cell_length_c 6.82925500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaAsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82925500
_cell_length_b 6.82925500
_cell_length_c 6.82925500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.166671889855,
2.662583110145,
6.077210610145
],
[
2.6625831101449995,
6.077210610144999,
4.166671889855
],
[
0.752044389855,
0.752044389855,
0.7520443898550001
],
[
6.077210610144999,
4.166671889855,
2.6625831101450004
],
[
1.1691274804699998,
... | [
[
6.829255,
0,
4.181712638155529e-16
],
[
-4.181712638155529e-16,
6.829255,
4.181712638155529e-16
],
[
0,
0,
6.829255
]
] | [
56,
56,
56,
56,
33,
33,
33,
33,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.995384 | 0 | 0 | 198 | 198 | [
"Ba",
"As",
"Pt"
] |
mp-1226208 | mp-1226208 | Cs2U2O7 | # generated using pymatgen
data_Cs2U2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33216900
_cell_length_b 7.60385031
_cell_length_c 7.75272220
_cell_angle_alpha 111.48475024
_cell_angle_beta 90.00000000
_cell_angle_gamma 73.44910936
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2U2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.57760135
_cell_length_b 4.33216900
_cell_length_c 7.75272220
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.46285788
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.020118985056906097,
5.2789659084580896,
2.2393400634009626
],
[
2.186203201075598,
1.4568146106789615,
2.7284447754217838
],
[
-0.10816544973779091,
1.9630758744973023,
6.884981357619301
],
[
2.057919259014294,
4.772704644639749,
-1.9171965187965554
... | [
[
4.332169,
0,
2.6526884496076953e-16
],
[
-2.1660839995394965,
6.735780519137052,
-2.784937361177255
],
[
0,
0,
7.7527222
]
] | [
55,
55,
92,
92,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.272979 | 1.6135 | 0.004287 | 5 | 5 | [
"Cs",
"O",
"U"
] |
mp-22966 | mp-22966 | C(ClF)2 | # generated using pymatgen
data_C(ClF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56726126
_cell_length_b 8.40025646
_cell_length_c 5.94042902
_cell_angle_alpha 81.75021434
_cell_angle_beta 60.33513640
_cell_angle_gamma 37.91464926
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_C(ClF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35173200
_cell_length_b 10.60725000
_cell_length_c 15.92533200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.017567614872100453,
0,
0.005903623674244671
],
[
5.0905144466248355,
2.6518124993791377,
5.9108033516376945
],
[
3.3036703856001175,
3.9530356783244858,
1.7013043044563956
],
[
1.124167554909838,
1.3505840168087906,
8.186925436107344
],
[
5.840... | [
[
5.072946829945274,
0,
1.704771491262994
],
[
2.5364734185875584,
5.303624998758275,
0.8523857524804798
],
[
0,
0,
8.400256466551932
]
] | [
6,
6,
17,
17,
17,
17,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.3978 | 5.7383 | 0.015157 | 43 | 43 | [
"C",
"Cl",
"F"
] |
mp-21093 | mp-21093 | SrPb | # generated using pymatgen
data_SrPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73004133
_cell_length_b 6.73004133
_cell_length_c 4.70663300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.20308254
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12890400
_cell_length_b 12.44460401
_cell_length_c 4.70663300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.5299747500000005,
4.107965060542495,
3.2373900002908362
],
[
1.17665825,
0.6339953672331801,
1.5383055097807283
],
[
3.5299747500000005,
2.77366275145412,
-0.00011724324218020737
],
[
1.1766582500000002,
1.9682976763215545,
4.775812753313745
]
] | [
[
4.706633,
0,
2.881981519105652e-16
],
[
7.625653967776374e-16,
4.741960427775675,
-1.9543458199284354
],
[
0,
0,
6.73004133
]
] | [
38,
38,
82,
82
] | [
1,
1,
1
] | -0.545017 | 0 | 0 | 63 | 63 | [
"Pb",
"Sr"
] |
mp-1205567 | mp-1205567 | Y2Br3 | # generated using pymatgen
data_Y2Br3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84336965
_cell_length_b 8.84336965
_cell_length_c 11.01438124
_cell_angle_alpha 59.37680441
_cell_angle_beta 59.37680441
_cell_angle_gamma 25.74634666
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2Br3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.24219400
_cell_length_b 3.94049400
_cell_length_c 11.01438124
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.50165098
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.568827946585555,
5.7674409521305785,
7.274572746709411
],
[
0.7313333001118774,
2.4782627343916195,
6.369823625030144
],
[
3.19163534996539,
4.26720113199736,
4.123373304391574
],
[
2.1085258967320435,
3.9785025545248422,
9.521023067347981
],
[
... | [
[
3.863478772970959,
0,
0.7752578557596588
],
[
1.4366824737264734,
8.2457036865222,
2.8547330786436977
],
[
0,
0,
10.014405437336196
]
] | [
39,
39,
39,
39,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.85565 | 0.7003 | 0 | 12 | 12 | [
"Br",
"Y"
] |
mp-28792 | mp-28792 | P4N3Cl11 | # generated using pymatgen
data_P4N3Cl11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03238170
_cell_length_b 8.03238170
_cell_length_c 8.03238205
_cell_angle_alpha 85.29810414
_cell_angle_beta 85.29810414
_cell_angle_gamma 85.29810291
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_P4N3Cl11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.88397219
_cell_length_b 10.88397219
_cell_length_c 15.00965900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.3744288297115945,
4.98157250225272,
5.834614223312368
],
[
3.6130594443788593,
3.9311121751898193,
7.946506417508378
],
[
4.497387232251775,
7.303859482539319,
4.252287301243694
],
[
7.57601256452027,
3.304849500832708,
4.830818376183836
],
[
6... | [
[
8.005350125129297,
0,
0.6584262666291719
],
[
0.6064953126098082,
7.982342642463426,
0.6584262666291719
],
[
0,
0,
8.03238205
]
] | [
15,
15,
15,
15,
7,
7,
7,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.019684 | 2.6579 | 0.004462 | 146 | 146 | [
"Cl",
"N",
"P"
] |
mp-28671 | mp-28671 | ZrTe2Br5 | # generated using pymatgen
data_ZrTe2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26186775
_cell_length_b 9.26186775
_cell_length_c 9.90872285
_cell_angle_alpha 59.93733420
_cell_angle_beta 59.93733420
_cell_angle_gamma 76.24991611
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrTe2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.57199599
_cell_length_b 11.43615799
_cell_length_c 9.90872285
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.55341498
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.8413908655167167,
1.5049257575775075,
8.312558883096454
],
[
3.63955062979788,
6.50976105549537,
4.055620485552691
],
[
-1.1445010778158982,
5.3578982814073495,
2.314024345487067
],
[
5.625442573130496,
2.656788531665528,
0.4615587639007089
],
[
... | [
[
8.280110553697321,
0,
-4.149935353356756
],
[
-3.7991690583827227,
8.014686813072878,
-2.6670777965168346
],
[
0,
0,
9.592596259261366
]
] | [
40,
40,
52,
52,
52,
52,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.26768 | 1.1525 | 0.008679 | 12 | 12 | [
"Br",
"Te",
"Zr"
] |
mp-624253 | mp-624253 | Nb4Co2PdSe12 | # generated using pymatgen
data_Nb4Co2PdSe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91668127
_cell_length_b 6.91668127
_cell_length_c 19.37395128
_cell_angle_alpha 72.43083978
_cell_angle_beta 72.43083978
_cell_angle_gamma 28.76547212
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Nb4Co2PdSe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.39979799
_cell_length_b 3.43618000
_cell_length_c 19.37395128
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.15710828
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
4.09312754071122,
6.1458251713815,
11.61728370822361
],
[
1.0164930038836257,
0.5497393227943043,
7.602385953397216
],
[
3.6557746208939412,
6.0800010768392605,
16.30652917399109
],
[
1.4538459237009047,
0.6155634173365476,
2.9131404876297355
],
[
... | [
[
3.421331520767898,
0,
0.31909810249735543
],
[
1.6882890238269468,
6.695564494175804,
0.3994697324285892
],
[
0,
0,
18.50110182669488
]
] | [
41,
41,
41,
41,
27,
27,
46,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.997869 | 0 | 0 | 12 | 12 | [
"Co",
"Nb",
"Pd",
"Se"
] |
mp-1058 | mp-1058 | PdF2 | # generated using pymatgen
data_PdF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94647300
_cell_length_b 4.94647300
_cell_length_c 3.48987700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd... | # generated using pymatgen
data_PdF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94647300
_cell_length_b 4.94647300
_cell_length_c 3.48987700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd... | [
[
1.7449384999999997,
2.4732365,
2.4732365000000005
],
[
0,
0,
0
],
[
-2.1062622026129149e-16,
3.4397872171459998,
3.439787217146
],
[
1.7449385,
0.9665507171459999,
3.9799222828540004
],
[
-9.225789606464875e-17,
1.506685782854,
1.50668578... | [
[
3.489877,
0,
2.1369333487339837e-16
],
[
-3.028841163259403e-16,
4.946473,
3.028841163259403e-16
],
[
0,
0,
4.946473
]
] | [
46,
46,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.374657 | 0 | 0.027311 | 136 | 136 | [
"Pd",
"F"
] |
mp-1095307 | mp-1095307 | CeSbAu | # generated using pymatgen
data_CeSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68389383
_cell_length_b 4.68389383
_cell_length_c 16.51465900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999764
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68389383
_cell_length_b 4.68389383
_cell_length_c 16.51465900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
8.2573295
],
[
0,
0,
0
],
[
0,
0,
12.385994250000001
],
[
0,
0,
4.12866475
],
[
2.341946998540496,
1.352123665725687,
10.097475379075002
],
[
1.3809733357931235e-15,
2.7042473314513744,
6.417183620925
],
[
1.... | [
[
4.6838939970809905,
0,
1.3268391816461112e-15
],
[
-2.341946998540494,
4.056370997177061,
2.8680577932277676e-16
],
[
0,
0,
16.514659
]
] | [
58,
58,
58,
58,
51,
51,
51,
51,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.894493 | 0 | 0 | 194 | 194 | [
"Au",
"Ce",
"Sb"
] |
mp-1223229 | mp-1223229 | La2Ge4IrRh3 | # generated using pymatgen
data_La2Ge4IrRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22587100
_cell_length_b 4.22587100
_cell_length_c 10.65282300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La2Ge4IrRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22587100
_cell_length_b 4.22587100
_cell_length_c 10.65282300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.1129355,
0,
7.991737161776999
],
[
-1.293799848439906e-16,
2.1129355,
2.661085838223
],
[
-1.293799848439906e-16,
2.1129355,
9.327910097843999
],
[
2.1129355,
0,
4.006697175468
],
[
2.1129355,
0,
1.324912902156
],
[
-1.293799848... | [
[
4.225871,
0,
2.587599696879812e-16
],
[
-2.587599696879812e-16,
4.225871,
2.587599696879812e-16
],
[
0,
0,
10.652823
]
] | [
57,
57,
32,
32,
32,
32,
77,
45,
45,
45
] | [
1,
1,
1
] | -0.88463 | 0 | 0 | 115 | 115 | [
"Ge",
"Ir",
"La",
"Rh"
] |
mp-643432 | mp-643432 | H3N | # generated using pymatgen
data_H3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40289200
_cell_length_b 5.64856200
_cell_length_c 5.88989500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3N... | # generated using pymatgen
data_H3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40289200
_cell_length_b 5.64856200
_cell_length_c 5.88989500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3N... | [
[
0.41597632386399985,
2.734802129358,
0.3261882749950002
],
[
2.986915676136,
5.559083129358,
2.6187592250050007
],
[
2.117422323864,
0.08947887064200001,
5.563706725005
],
[
1.2854696761359998,
2.913759870642,
3.2711357749950003
],
[
2.4825118007... | [
[
3.402892,
0,
2.0836703978220676e-16
],
[
-3.458746686542686e-16,
5.648562,
3.458746686542686e-16
],
[
0,
0,
5.889895
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.405945 | 4.4579 | 0.016737 | 19 | 19 | [
"H",
"N"
] |
mp-5431 | mp-5431 | BaTeO3 | # generated using pymatgen
data_BaTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07456600
_cell_length_b 4.65475300
_cell_length_c 7.25689077
_cell_angle_alpha 73.11318635
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65475300
_cell_length_b 6.07456600
_cell_length_c 7.25689077
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.88681365
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5137908695519406,
1.5186415,
4.521600031481834
],
[
2.940251333626168,
4.555924499999999,
1.3831688714820265
],
[
0.3095024846144403,
1.5186414999999998,
0.9783727341139818
],
[
4.144539718563669,
4.555924499999999,
4.926396168849878
],
[
3.681... | [
[
4.454042203178109,
0,
-1.35212186703614
],
[
-3.71959890405467e-16,
6.074566,
3.71959890405467e-16
],
[
0,
0,
7.25689077
]
] | [
56,
56,
52,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.357052 | 2.8464 | 0 | 11 | 11 | [
"Ba",
"Te",
"O"
] |
mp-2985 | mp-2985 | HoB2Ru3 | # generated using pymatgen
data_HoB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50065614
_cell_length_b 5.50065614
_cell_length_c 3.03589100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000173
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50065614
_cell_length_b 5.50065614
_cell_length_c 3.03589100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.0358910000000012,
3.1758052477859375,
9.589088631466355e-8
],
[
3.0358910000000003,
1.5879026238929694,
2.7503281179454424
],
[
1.5179455000000008,
2.381853935839453,
1.3751641069181646
],
[
1.5179455000000004,
2.38185393583945... | [
[
3.035891,
0,
1.8589470978551285e-16
],
[
1.8238182848341775e-15,
4.763707871678906,
-2.75032792616367
],
[
0,
0,
5.500656139999999
]
] | [
67,
5,
5,
44,
44,
44
] | [
1,
1,
1
] | -0.477749 | 0 | 0 | 191 | 191 | [
"B",
"Ho",
"Ru"
] |
mp-1095154 | mp-1095154 | SmMgAg | # generated using pymatgen
data_SmMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72818565
_cell_length_b 7.72818565
_cell_length_c 4.31446300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999703
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72818565
_cell_length_b 7.72818565
_cell_length_c 4.31446300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1572315,
3.021602768792436e-16,
3.2033870492245504
],
[
2.157231500000001,
2.7742146458083603,
-1.6016936684172345
],
[
2.1572315000000013,
3.9185906525541765,
2.2623990972625743
],
[
3.3358413674135e-31,
4.270920218765721e-16,
5.853791502449
],
[
... | [
[
4.314463,
0,
2.6418466514948434e-16
],
[
2.5623864873323257e-15,
6.692805298362538,
-3.864093171930112
],
[
0,
0,
7.72818565
]
] | [
62,
62,
62,
12,
12,
12,
47,
47,
47
] | [
1,
1,
1
] | -0.26559 | 0 | 0 | 189 | 189 | [
"Ag",
"Mg",
"Sm"
] |
mp-1104418 | mp-1104418 | H6W | # generated using pymatgen
data_H6W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00666308
_cell_length_b 6.00666308
_cell_length_c 7.08160326
_cell_angle_alpha 57.49566834
_cell_angle_beta 57.49566834
_cell_angle_gamma 29.08161947
_symmetry_Int_Tables_number 1
_chemical_formula_structural H6W... | # generated using pymatgen
data_H6W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.62852801
_cell_length_b 3.01618000
_cell_length_c 7.08160326
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.72071583
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
1.4161621855919884,
0.31616271413020697,
0.5581810846587656
],
[
2.5598101836972043,
5.222001420717875,
8.598818113648594
],
[
1.770496692195698,
2.4528861243090256,
5.470296896027779
],
[
2.2054756770934953,
3.0852780105390596,
3.6867023022795813
],
... | [
[
2.930296890452259,
0,
0.7146341278033955
],
[
1.0456754788369345,
5.538164134848084,
2.07733053823329
],
[
0,
0,
6.365034532270676
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
74,
74
] | [
1,
1,
1
] | 0.064731 | 0 | 0.068575 | 12 | 12 | [
"H",
"W"
] |
mp-1224865 | mp-1224865 | Fe3Ni3P2 | # generated using pymatgen
data_Fe3Ni3P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70690630
_cell_length_b 6.70690630
_cell_length_c 8.96278194
_cell_angle_alpha 48.19494231
_cell_angle_beta 48.19494231
_cell_angle_gamma 38.27745373
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe3Ni3P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.67239799
_cell_length_b 4.39780600
_cell_length_c 8.96278194
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.87791181
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.9005699994434264,
1.1654213116030776,
0.5037213161499573
],
[
3.0931901000239237,
5.17076623483052,
7.612779764482862
],
[
4.896734140649818,
6.131997566562228,
2.9403073170950584
],
[
3.5846891156272984,
0.20418997987136964,
6.729919151730567
],
[... | [
[
4.155778527801047,
0,
1.4388198001342847
],
[
2.073948339207323,
6.336187546433597,
0.7307925695426046
],
[
0,
0,
6.721028438580578
]
] | [
26,
26,
26,
26,
26,
26,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.388143 | 0 | 0.009651 | 5 | 5 | [
"Fe",
"Ni",
"P"
] |
mp-67 | mp-67 | Sc | # generated using pymatgen
data_Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31865565
_cell_length_b 3.31865565
_cell_length_c 5.17804000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999305
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc
... | # generated using pymatgen
data_Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31865565
_cell_length_b 3.31865565
_cell_length_c 5.17804000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc
... | [
[
1.6593279993110792,
0.9580133328914014,
1.2945100000000007
],
[
7.653634763507681e-16,
1.916026665782803,
3.883530000000001
]
] | [
[
3.3186559986221584,
0,
9.40098732405332e-16
],
[
-1.6593279993110788,
2.874039998674204,
2.0320905096223895e-16
],
[
0,
0,
5.17804
]
] | [
21,
21
] | [
1,
1,
1
] | 0 | 0 | 0 | 194 | 194 | [
"Sc"
] |
mp-972965 | mp-972965 | GdF3 | # generated using pymatgen
data_GdF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00563971
_cell_length_b 4.00563971
_cell_length_c 4.00563971
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | # generated using pymatgen
data_GdF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66483000
_cell_length_b 5.66483000
_cell_length_c 5.66483000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | [
[
0,
0,
0
],
[
3.4689857472677312,
2.4529433457324954,
6.008459564999998
],
[
1.1563285824225782,
0.817647781910831,
2.0028198550000003
],
[
2.312657164845154,
1.6352955638216626,
4.00563971
]
] | [
[
3.4689857472677317,
0,
2.0028198549999994
],
[
1.1563285824225766,
3.2705911276433284,
2.0028198549999994
],
[
0,
0,
4.00563971
]
] | [
64,
9,
9,
9
] | [
1,
1,
1
] | -4.112801 | 2.8856 | 0 | 225 | 225 | [
"Gd",
"F"
] |
mp-752684 | mp-752684 | BaTm2O4 | # generated using pymatgen
data_BaTm2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86264161
_cell_length_b 5.86264161
_cell_length_c 11.39981000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.20994386
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaTm2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40759200
_cell_length_b 11.21920600
_cell_length_c 11.39981000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4554907296138856e-16,
1.241270513774607,
8.5498575
],
[
1.7037960007350026,
4.368332487791796,
2.8499525000000023
],
[
-7.142269044183271e-16,
4.090825427304305,
6.501003848130002
],
[
-7.142269044183271e-16,
4.090825427304305,
10.59871115187
],
[
... | [
[
3.407592001470007,
0,
9.652922515821228e-16
],
[
-1.7037960007350048,
5.609603001566403,
3.589832641117293e-16
],
[
0,
0,
11.39981
]
] | [
56,
56,
69,
69,
69,
69,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.696353 | 2.8989 | 0.041631 | 63 | 63 | [
"Ba",
"O",
"Tm"
] |
mp-1225757 | mp-1225757 | Er5Ga2As | # generated using pymatgen
data_Er5Ga2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44206252
_cell_length_b 8.44206252
_cell_length_c 6.42868800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.92357972
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er5Ga2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45181200
_cell_length_b 14.61644800
_cell_length_c 6.42868800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.847127892992,
2.426059465092877,
4.223151507663771
],
[
4.847127892992,
4.870395956978088,
-0.0040505679857911125
],
[
1.5815601070079992,
4.870395956978088,
-0.0040505679857911125
],
[
1.5815601070079992,
2.426059465092877,
4.223151507663771
],
[
... | [
[
6.428688,
0,
3.9364360909585e-16
],
[
-4.480164603515189e-16,
7.316664048172018,
-4.21127614836356
],
[
0,
0,
8.44206252
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
31,
31,
31,
31,
33,
33
] | [
1,
1,
1
] | -0.706886 | 0 | 0.010661 | 38 | 38 | [
"As",
"Er",
"Ga"
] |
mp-1186514 | mp-1186514 | Pm3Hg | # generated using pymatgen
data_Pm3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07053481
_cell_length_b 7.07053481
_cell_length_c 5.54140800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000760
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07053481
_cell_length_b 7.07053481
_cell_length_c 5.54140800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.156056000000001,
5.050962725051773,
-1.6779963274611305
],
[
4.156056,
2.1445930163671583,
-0.0000032507978012856447
],
[
4.156056000000001,
5.050962725051773,
1.6779905968965092
],
[
1.3853520000000004,
1.072299569814726,
5.213264544681434
],
[
... | [
[
5.541408,
0,
3.393133784984768e-16
],
[
2.3443330357445476e-15,
6.123262294866499,
-3.5352665927796996
],
[
0,
0,
7.07053481
]
] | [
61,
61,
61,
61,
61,
61,
80,
80
] | [
1,
1,
1
] | -0.156225 | 0 | 0 | 194 | 194 | [
"Hg",
"Pm"
] |
mp-1186300 | mp-1186300 | NdEr3 | # generated using pymatgen
data_NdEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01510700
_cell_length_b 5.01510700
_cell_length_c 5.01510700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01510700
_cell_length_b 5.01510700
_cell_length_c 5.01510700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.5075535,
2.5075535,
2.5075535000000007
],
[
2.5075535,
0,
1.5354336837328715e-16
],
[
-1.5354336837328715e-16,
2.5075535,
1.5354336837328715e-16
],
[
0,
0,
2.5075535
]
] | [
[
5.015107,
0,
3.070867367465743e-16
],
[
-3.070867367465743e-16,
5.015107,
3.070867367465743e-16
],
[
0,
0,
5.015107
]
] | [
60,
68,
68,
68
] | [
1,
1,
1
] | 0.025405 | 0 | 0.025405 | 221 | 221 | [
"Er",
"Nd"
] |
mp-1114493 | mp-1114493 | Rb3BiBr6 | # generated using pymatgen
data_Rb3BiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65793705
_cell_length_b 8.65793705
_cell_length_c 8.65793705
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb3BiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.24417200
_cell_length_b 12.24417200
_cell_length_c 12.24417200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.499331143222167,
1.7672939998031214,
4.328968524999999
],
[
7.497993429666501,
5.301881999409361,
12.986905575
],
[
4.998662286444334,
3.534587999606241,
8.65793705
],
[
0,
0,
0
],
[
3.66994786943542,
5.413673948660907,
6.35653617099129... | [
[
7.497993429666501,
0,
4.3289685250000005
],
[
2.499331143222167,
7.069175999212482,
4.3289685250000005
],
[
0,
0,
8.65793705
]
] | [
37,
37,
37,
83,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.650397 | 3.593 | 0.074868 | 225 | 225 | [
"Bi",
"Br",
"Rb"
] |
mp-567462 | mp-567462 | Sc3RhC4 | # generated using pymatgen
data_Sc3RhC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77317260
_cell_length_b 6.77317260
_cell_length_c 5.62866077
_cell_angle_alpha 83.53610860
_cell_angle_beta 83.53610860
_cell_angle_gamma 130.89717939
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc3RhC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62863600
_cell_length_b 12.32160400
_cell_length_c 5.62866077
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.72004767
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5666109961923742,
1.3019066837067264,
7.488816687547654
],
[
5.542043688495515,
5.4181319992622425,
5.084525749473178
],
[
2.2817227603219643,
2.7090659996311213,
3.6133837554131287
],
[
4.940268987436093,
4.116225315555517,
2.2567659108397686
],
[... | [
[
5.119744314967856,
0,
2.33875209459627
],
[
1.387135668660611,
5.4181319992622425,
0.6336579037911535
],
[
0,
0,
6.7731726
]
] | [
21,
21,
21,
21,
21,
21,
45,
45,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.492116 | 0 | 0.004156 | 12 | 12 | [
"Sc",
"Rh",
"C"
] |
mp-1104308 | mp-1104308 | Tm(Fe2Ge)2 | # generated using pymatgen
data_Tm(Fe2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07119500
_cell_length_b 7.31876000
_cell_length_c 3.89096500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tm(Fe2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89096500
_cell_length_b 7.07119500
_cell_length_c 7.31876000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-2.164929080724192e-16,
3.5355975,
3.65938
],
[
1.9454825,
0,
1.1912644582110954e-16
],
[
1.9454824999999993,
6.053261123775,
2.9429978149200005
],
[
1.9454824999999998,
1.017933876225,
4.375762185080001
],
[
3.8909649999999996,
4.55353137622... | [
[
3.890965,
0,
2.382528916422191e-16
],
[
-4.3298581614483846e-16,
7.071195,
4.3298581614483846e-16
],
[
0,
0,
7.31876
]
] | [
69,
69,
26,
26,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.299216 | 0 | 0.015629 | 58 | 58 | [
"Fe",
"Ge",
"Tm"
] |
mp-1280 | mp-1280 | ErTe | # generated using pymatgen
data_ErTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31967714
_cell_length_b 4.31967714
_cell_length_c 4.31967714
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | # generated using pymatgen
data_ErTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10894600
_cell_length_b 6.10894600
_cell_length_c 6.10894600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | [
[
0,
0,
0
],
[
2.493966759591271,
1.7635008077608294,
4.31967714
]
] | [
[
3.7409501393869085,
0,
2.1598385700000002
],
[
1.2469833797956351,
3.527001615521657,
2.15983857
],
[
0,
0,
4.319677139999999
]
] | [
68,
52
] | [
1,
1,
1
] | -1.416867 | 0 | 0 | 225 | 225 | [
"Er",
"Te"
] |
mp-1111209 | mp-1111209 | K2RbLuCl6 | # generated using pymatgen
data_K2RbLuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02357742
_cell_length_b 8.02357742
_cell_length_c 8.02357742
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2RbLuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34705201
_cell_length_b 11.34705201
_cell_length_c 11.34705201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.316207291650402,
1.6378058825597281,
4.01178871
],
[
6.948621874951205,
4.913417647679178,
12.03536613
],
[
4.632414583300804,
3.275611765119452,
8.02357742
],
[
0,
0,
0
],
[
3.367848785522183,
5.063977866851129,
5.833285208733561
],
... | [
[
6.948621874951204,
0,
4.011788710000001
],
[
2.3162072916504015,
6.551223530238904,
4.01178871
],
[
0,
0,
8.023577419999999
]
] | [
19,
19,
37,
71,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.40833 | 4.564 | 0.05037 | 225 | 225 | [
"Cl",
"K",
"Lu",
"Rb"
] |
mp-1184238 | mp-1184238 | ErMgTl2 | # generated using pymatgen
data_ErMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26734731
_cell_length_b 5.26734731
_cell_length_c 5.26734731
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44915400
_cell_length_b 7.44915400
_cell_length_c 7.44915400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0411043873437507,
2.1503855345869276,
5.26734731
],
[
0,
0,
0
],
[
4.561656581015627,
3.2255783018803914,
7.901020964999999
],
[
1.520552193671875,
1.075192767293463,
2.633673654999999
]
] | [
[
4.561656581015627,
0,
2.6336736549999995
],
[
1.5205521936718749,
4.300771069173855,
2.6336736549999995
],
[
0,
0,
5.26734731
]
] | [
68,
12,
81,
81
] | [
1,
1,
1
] | -0.185393 | 0 | 0.036689 | 225 | 225 | [
"Er",
"Mg",
"Tl"
] |
mp-20624 | mp-20624 | La2(Zn2Ge)3 | # generated using pymatgen
data_La2(Zn2Ge)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74185516
_cell_length_b 7.74185516
_cell_length_c 4.16372000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999283
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La2(Zn2Ge)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74185516
_cell_length_b 7.74185516
_cell_length_c 4.16372000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
8.556396368159003e-16,
2.23488124179596,
3.870927300326733
],
[
4.163720000000001,
4.469762483591921,
-5.593465361806053e-7
],
[
2.0818600000000007,
1.9357781456814387,
1.1176217105092854
],
[
2.08186,
9.737045781898618e-16,
5.506611254494478
],
[
... | [
[
4.16372,
0,
2.5495431852729085e-16
],
[
2.5669189104477015e-15,
6.704643725387881,
-3.8709284190198034
],
[
0,
0,
7.74185516
]
] | [
57,
57,
30,
30,
30,
30,
30,
30,
32,
32,
32
] | [
1,
1,
1
] | -0.455967 | 0 | 0 | 189 | 189 | [
"Ge",
"La",
"Zn"
] |
mp-1212066 | mp-1212066 | HoNiAs | # generated using pymatgen
data_HoNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03893448
_cell_length_b 4.03893448
_cell_length_c 15.43345600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000783
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03893448
_cell_length_b 4.03893448
_cell_length_c 15.43345600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
11.575092
],
[
0,
0,
3.858364
],
[
0,
0,
0
],
[
0,
0,
7.716728
],
[
2.0194670009952223,
1.1659400006301177,
13.345278536288
],
[
1.4875016037419742e-16,
2.3318800012602354,
2.088177463712001
],
[
1.4875016037... | [
[
4.0389340019904445,
0,
1.1441368846654942e-15
],
[
-2.0194670009952223,
3.4978200018903536,
2.4731340914489395e-16
],
[
0,
0,
15.433456
]
] | [
67,
67,
67,
67,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.049019 | 0 | 0 | 194 | 194 | [
"As",
"Ho",
"Ni"
] |
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