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-1187785 | mp-1187785 | YbEuGa2 | # generated using pymatgen
data_YbEuGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16549140
_cell_length_b 5.16549140
_cell_length_c 5.16549140
_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_YbEuGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30510799
_cell_length_b 7.30510799
_cell_length_c 7.30510799
_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
],
[
2.982297850286697,
2.1088030334557852,
5.165491399999999
],
[
1.491148925143348,
1.0544015167278928,
2.5827456999999985
],
[
4.473446775430045,
3.1632045501836785,
7.748237099999999
]
] | [
[
4.473446775430045,
0,
2.5827457000000003
],
[
1.491148925143348,
4.217606066911571,
2.5827457
],
[
0,
0,
5.165491399999999
]
] | [
70,
63,
31,
31
] | [
1,
1,
1
] | -0.485689 | 0 | 0.001297 | 225 | 225 | [
"Eu",
"Ga",
"Yb"
] |
mp-1101715 | mp-1101715 | VCrO3 | # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11995569
_cell_length_b 5.49427243
_cell_length_c 9.10816593
_cell_angle_alpha 85.36733582
_cell_angle_beta 73.50751843
_cell_angle_gamma 117.53976034
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11995569
_cell_length_b 5.49427243
_cell_length_c 9.09368803
_cell_angle_alpha 70.04894046
_cell_angle_beta 73.81847060
_cell_angle_gamma 62.46023966
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.5440002227878233,
2.0725341326659463,
4.423129511602213
],
[
2.5655883234022325,
0.249361024981426,
7.3991446298166945
],
[
2.5324183013131445,
4.3915512800099155,
7.397998696167451
],
[
2.5556940052951447,
2.568823799727212,
1.4985659125037682
],
... | [
[
5.119954476486031,
0,
0.0035250920596858215
],
[
2.5393354710624947,
4.641952102262247,
1.4802315970026498
],
[
0,
0,
8.876123565601373
]
] | [
23,
23,
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.440866 | 1.6123 | 0.009702 | 2 | 2 | [
"Cr",
"O",
"V"
] |
mp-13514 | mp-13514 | NdBO3 | # generated using pymatgen
data_NdBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39361000
_cell_length_b 6.59700271
_cell_length_c 6.60351908
_cell_angle_alpha 93.56040839
_cell_angle_beta 105.65309188
_cell_angle_gamma 106.82439212
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39361000
_cell_length_b 6.59700271
_cell_length_c 6.60351908
_cell_angle_alpha 93.56040839
_cell_angle_beta 105.65309188
_cell_angle_gamma 106.82439212
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0226452593464632,
5.054459110422395,
0.36603684508465545
],
[
3.036076137121894,
1.1866925829843604,
4.1027286948741954
],
[
-0.2649306522080705,
1.6483256091388847,
1.9998203729846944
],
[
4.323652048676427,
4.592826084267871,
2.468945166974157
],
... | [
[
6.156489959998261,
0,
-1.7250739707446197
],
[
-2.097768563529904,
6.2411516934067555,
-0.40967956929652916
],
[
0,
0,
6.60351908
]
] | [
60,
60,
60,
60,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.46555 | 5.1332 | 0 | 2 | 2 | [
"B",
"Nd",
"O"
] |
mp-1215263 | mp-1215263 | ZrB2Mo3C2 | # generated using pymatgen
data_ZrB2Mo3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97661247
_cell_length_b 8.97661247
_cell_length_c 3.16135200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.49569631
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ZrB2Mo3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19532400
_cell_length_b 17.66658400
_cell_length_c 3.16135200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.5806760000000009,
2.1583690090302357,
2.9567649886283243
],
[
1.5806760000000006,
1.6620683685427018,
0.21277503551193716
],
[
5.677779634180029e-16,
1.4830032005880855,
8.199356500639787
],
[
3.761924612902499e-16,
0.9825929501949044,
5.43264498044815... | [
[
3.161352,
0,
1.9357698038890417e-16
],
[
1.20381972835193e-15,
3.144307502407702,
-0.5687053721032752
],
[
0,
0,
8.976612470000001
]
] | [
40,
5,
5,
42,
42,
42,
6,
6
] | [
1,
1,
1
] | -0.427993 | 0 | 0.045518 | 38 | 38 | [
"B",
"C",
"Mo",
"Zr"
] |
mp-1025163 | mp-1025163 | Gd2C(NO)2 | # generated using pymatgen
data_Gd2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80511813
_cell_length_b 3.80511813
_cell_length_c 8.25626400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000222
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Gd2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80511813
_cell_length_b 3.80511813
_cell_length_c 8.25626400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.902559001159081,
1.0984430006131027,
5.605152860808
],
[
-1.1770258102364562e-15,
2.196886001226206,
2.651111139192001
],
[
0,
0,
0
],
[
0,
0,
7.0198141596240005
],
[
0,
0,
1.236449840375999
],
[
1.902559001159081,
1.0984430... | [
[
3.8051180023181623,
0,
1.0779022026137062e-15
],
[
-1.9025590011590816,
3.2953290018393084,
2.329962869141031e-16
],
[
0,
0,
8.256264
]
] | [
64,
64,
6,
7,
7,
8,
8
] | [
1,
1,
1
] | -2.427821 | 2.7353 | 0 | 164 | 164 | [
"C",
"Gd",
"N",
"O"
] |
mp-841 | mp-841 | Li2O2 | # generated using pymatgen
data_Li2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18036175
_cell_length_b 3.18036175
_cell_length_c 7.70352200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999486
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18036175
_cell_length_b 3.18036175
_cell_length_c 7.70352200
_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,
3.851761
],
[
1.5901809985428565,
0.9180913324656097,
5.7776415000000005
],
[
-4.3682168885236354e-17,
1.8361826649312194,
1.9258804999999997
],
[
1.5901809985428565,
0.9180913324656097,
2.7015481301800004
],
[
... | [
[
3.1803619970857127,
0,
9.009232301545257e-16
],
[
-1.5901809985428565,
2.7542739973968287,
1.9474099186340873e-16
],
[
0,
0,
7.703522
]
] | [
3,
3,
3,
3,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.65017 | 2.0228 | 0 | 194 | 194 | [
"Li",
"O"
] |
mp-1187608 | mp-1187608 | Tm2CuRh | # generated using pymatgen
data_Tm2CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80802347
_cell_length_b 4.80802347
_cell_length_c 4.80802347
_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_Tm2CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79957200
_cell_length_b 6.79957200
_cell_length_c 6.79957200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.163870467011808,
2.944301043206446,
7.212035205000001
],
[
1.3879568223372694,
0.9814336810688153,
2.404011735
],
[
2.7759136446745383,
1.9628673621376311,
4.80802347
],
[
0,
0,
0
]
] | [
[
4.163870467011808,
0,
2.4040117350000005
],
[
1.3879568223372696,
3.9257347242752614,
2.4040117350000005
],
[
0,
0,
4.80802347
]
] | [
69,
69,
29,
45
] | [
1,
1,
1
] | -0.621598 | 0 | 0.015578 | 225 | 225 | [
"Cu",
"Rh",
"Tm"
] |
mp-1187284 | mp-1187284 | Tb2Si5Ir3 | # generated using pymatgen
data_Tb2Si5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15406364
_cell_length_b 8.15406364
_cell_length_c 8.15406364
_cell_angle_alpha 137.99035181
_cell_angle_beta 104.53171630
_cell_angle_gamma 90.34675470
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb2Si5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84559200
_cell_length_b 9.98054800
_cell_length_c 11.49664000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.7706799871556482,
1.052716756400446,
6.487641571475698
],
[
4.031736013606281,
6.484023148240552,
5.807738481070803
],
[
5.6843582799396195,
3.0263326882691635,
9.657657138221206
],
[
2.1180577208223115,
4.510407216371833,
2.637722914325296
],
[
... | [
[
5.4571538712099095,
0,
2.0953322979366815
],
[
2.345262129552021,
7.536739904640997,
2.0459841149557314
],
[
0,
0,
8.154063639654087
]
] | [
65,
65,
65,
65,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.951412 | 0 | 0 | 72 | 72 | [
"Ir",
"Si",
"Tb"
] |
mp-1225337 | mp-1225337 | Dy4MnS7 | # generated using pymatgen
data_Dy4MnS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54788519
_cell_length_b 6.54788519
_cell_length_c 11.46126937
_cell_angle_alpha 75.84940537
_cell_angle_beta 75.84940537
_cell_angle_gamma 33.82175551
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy4MnS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.52948800
_cell_length_b 3.80934800
_cell_length_c 11.46126937
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.80442795
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.009425941472512e-16,
3.7194911865266964,
1.3610078651080342
],
[
1.9046740006690042,
2.34821257151297,
8.570482690967602
],
[
-1.2012625270132295e-20,
0.001695897652885653,
0.06811309766870767
],
[
1.904674000669004,
4.675577715450113,
5.25741398430159... | [
[
3.809348001338008,
0,
2.332552918338479e-16
],
[
-1.904674000669004,
6.056777331733221,
-1.600770366542143
],
[
0,
0,
11.46126937
]
] | [
66,
66,
66,
66,
25,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.084523 | 0.4 | 0.013122 | 8 | 8 | [
"Dy",
"Mn",
"S"
] |
mp-381 | mp-381 | SiRu | # generated using pymatgen
data_SiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93852400
_cell_length_b 2.93852400
_cell_length_c 2.93852400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93852400
_cell_length_b 2.93852400
_cell_length_c 2.93852400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
1.469262,
1.469262,
1.4692620000000003
],
[
0,
0,
0
]
] | [
[
2.938524,
0,
1.7993270054088386e-16
],
[
-1.7993270054088386e-16,
2.938524,
1.7993270054088386e-16
],
[
0,
0,
2.938524
]
] | [
14,
44
] | [
1,
1,
1
] | -0.603875 | 0 | 0.009738 | 221 | 221 | [
"Si",
"Ru"
] |
mp-1078274 | mp-1078274 | Ca2SnGe2 | # generated using pymatgen
data_Ca2SnGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45522500
_cell_length_b 7.45522500
_cell_length_c 4.48573100
_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_Ca2SnGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45522500
_cell_length_b 7.45522500
_cell_length_c 4.48573100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2428654999999997,
5.049416437274999,
1.3218039372750003
],
[
2.2428654999999997,
2.4058085627250003,
6.133421062725
],
[
2.2428655,
1.321803937275,
2.4058085627250003
],
[
2.2428654999999997,
6.133421062725,
5.049416437275
],
[
-2.2825043582933... | [
[
4.485731,
0,
2.7467180554930283e-16
],
[
-4.565008716586663e-16,
7.455225,
4.565008716586663e-16
],
[
0,
0,
7.455225
]
] | [
20,
20,
20,
20,
50,
50,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.548166 | 0 | 0.008886 | 127 | 127 | [
"Ca",
"Ge",
"Sn"
] |
mp-1221269 | mp-1221269 | Na3GdTi2Nb2O12 | # generated using pymatgen
data_Na3GdTi2Nb2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46546900
_cell_length_b 5.58773897
_cell_length_c 7.79773341
_cell_angle_alpha 89.89307234
_cell_angle_beta 89.97264433
_cell_angle_gamma 89.50804549
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Na3GdTi2Nb2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46546900
_cell_length_b 5.58773897
_cell_length_c 7.79773341
_cell_angle_alpha 89.89307234
_cell_angle_beta 89.97264433
_cell_angle_gamma 89.50804549
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.7179494422546293,
2.9358691352214903,
5.843563285647454
],
[
0.02065957354146558,
0.10186613746038597,
5.847072632423617
],
[
2.79501796605171,
2.607384227363521,
1.9569411420915155
],
[
5.467894340630702,
5.265139977364603,
1.9633147580206465
],
[... | [
[
5.465468377059053,
0,
0.002609469003641188
],
[
0.047972026576260804,
5.587523309768305,
0.010428054404810856
],
[
0,
0,
7.79773341
]
] | [
11,
11,
11,
64,
22,
22,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.126161 | 2.4878 | 0.011672 | 1 | 1 | [
"Gd",
"Na",
"Nb",
"O",
"Ti"
] |
mp-4911 | mp-4911 | Th(CuGe)2 | # generated using pymatgen
data_Th(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86713180
_cell_length_b 5.86713180
_cell_length_c 5.86713180
_cell_angle_alpha 138.09287304
_cell_angle_beta 138.09287304
_cell_angle_gamma 60.76078898
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Th(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19630400
_cell_length_b 4.19630400
_cell_length_c 10.12299401
_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
],
[
0.5487146404662573,
2.9073322033761184,
1.4329206199170827
],
[
2.7954414109299095,
0.969110734458706,
1.4329206199620814
],
[
2.0867266228227974,
2.4188693816654276,
-0.4178264868997208
],
[
1.2574294285733703,
1.457573556169396... | [
[
3.9188047961617367,
0,
-1.5006452800154195
],
[
-0.5746487447655693,
3.8764429378348244,
-1.5006452801054166
],
[
0,
0,
5.8671318
]
] | [
90,
29,
29,
32,
32
] | [
1,
1,
1
] | -0.483107 | 0 | 0 | 139 | 139 | [
"Cu",
"Ge",
"Th"
] |
mp-1206561 | mp-1206561 | RbScBr3 | # generated using pymatgen
data_RbScBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21478400
_cell_length_b 7.89448650
_cell_length_c 7.89448650
_cell_angle_alpha 120.00000417
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbScBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89448625
_cell_length_b 7.89448625
_cell_length_c 6.21478400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5536959999999997,
2.2789418571840034,
3.947243415861916
],
[
4.6610879999999995,
4.557883714368007,
3.317238298884327e-7
],
[
0,
0,
0
],
[
3.1073919999999995,
2.2765175450424594e-32,
1.9027288332480457e-16
],
[
4.6610879999999995,
1.1389467... | [
[
6.214784,
0,
3.805457666496092e-16
],
[
-4.1863482762649723e-16,
6.836825571552011,
-3.9472427524142555
],
[
0,
0,
7.8944865
]
] | [
37,
37,
21,
21,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.9739 | 0 | 0.013491 | 194 | 194 | [
"Br",
"Rb",
"Sc"
] |
mp-1184181 | mp-1184181 | Er5Mg | # generated using pymatgen
data_Er5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53700276
_cell_length_b 6.53700276
_cell_length_c 6.53700285
_cell_angle_alpha 55.38685478
_cell_angle_beta 55.38685478
_cell_angle_gamma 55.38685923
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_Er5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07601979
_cell_length_b 6.07601979
_cell_length_c 16.54803922
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8490983398257317,
2.507286101252929,
5.13944824178222
],
[
4.822207600721135,
0.8152190029613773,
6.092273730993657
],
[
4.322102129985573,
4.199353199544481,
7.045099220205101
],
[
2.434534190851691,
1.6657456088005986,
1.89860543560701
],
[
4... | [
[
5.379992937849079,
0,
2.823772305993658
],
[
1.9489457758392141,
5.0145722025058586,
2.8237723059936584
],
[
0,
0,
6.53700285
]
] | [
68,
68,
68,
68,
68,
12
] | [
1,
1,
1
] | 0.01822 | 0 | 0.040537 | 155 | 155 | [
"Er",
"Mg"
] |
mp-1111694 | mp-1111694 | K3MnF6 | # generated using pymatgen
data_K3MnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30450400
_cell_length_b 6.30450433
_cell_length_c 6.30450388
_cell_angle_alpha 60.00000484
_cell_angle_beta 59.99999935
_cell_angle_gamma 60.00000172
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3MnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91591529
_cell_length_b 8.91591529
_cell_length_c 8.91591529
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.459860966825324,
3.860704502373604,
9.456757256971827
],
[
1.8199536556084415,
1.2869015007912024,
3.1522524189906087
],
[
3.6399073112168825,
2.573803001582404,
6.304504837981218
],
[
0,
0,
0
],
[
2.617577604300842,
4.0195956568732925,
... | [
[
5.459860717840018,
0,
3.1522524944515857
],
[
1.8199539045937465,
5.147606003164805,
3.152252852607664
],
[
0,
0,
6.304504328903186
]
] | [
19,
19,
19,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.908238 | 0 | 0.0419 | 225 | 225 | [
"F",
"K",
"Mn"
] |
mp-997094 | mp-997094 | SrAuO2 | # generated using pymatgen
data_SrAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13774538
_cell_length_b 6.13774538
_cell_length_c 3.67159854
_cell_angle_alpha 89.98187146
_cell_angle_beta 89.98187146
_cell_angle_gamma 108.52619295
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16967400
_cell_length_b 9.96410800
_cell_length_c 3.67159854
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.03103861
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6741574028471713,
5.819677640684636,
1.1198385164993498
],
[
3.6728778795320336,
2.909838820342318,
-0.9739362348930727
],
[
1.835799178108448,
0,
0.0005808518572524242
],
[
1.8370787014235856,
2.9098388203423178,
2.0943556032496753
],
[
1.8365... | [
[
3.671598356216896,
0,
0.0011617037145048483
],
[
0.002559046630275527,
5.819677640684636,
-1.950195877215155
],
[
0,
0,
6.13774538
]
] | [
38,
38,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.864414 | 1.6597 | 0.031812 | 12 | 12 | [
"Sr",
"Au",
"O"
] |
mp-1205744 | mp-1205744 | Y2MgGa2 | # generated using pymatgen
data_Y2MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44941400
_cell_length_b 7.44941400
_cell_length_c 4.24881800
_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_Y2MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44941400
_cell_length_b 7.44941400
_cell_length_c 4.24881800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1244089999999995,
5.024562698274001,
1.2998556982740006
],
[
2.124409,
2.4248513017260005,
6.149558301726001
],
[
2.1244090000000004,
1.2998556982740002,
2.4248513017260005
],
[
2.124409,
6.149558301726001,
5.024562698274001
],
[
0,
0,
... | [
[
4.248818,
0,
2.6016506819298294e-16
],
[
-4.561450505311741e-16,
7.449414,
4.561450505311741e-16
],
[
0,
0,
7.449414
]
] | [
39,
39,
39,
39,
12,
12,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.571802 | 0 | 0.004433 | 127 | 127 | [
"Ga",
"Mg",
"Y"
] |
mp-989533 | mp-989533 | NaTl2InF6 | # generated using pymatgen
data_NaTl2InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24639604
_cell_length_b 6.24639604
_cell_length_c 6.24639604
_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_NaTl2InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83373800
_cell_length_b 8.83373800
_cell_length_c 8.83373800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.606358435159013,
2.5500805048902446,
6.246396040000001
],
[
5.409537652738518,
3.8251207573353656,
9.36959406
],
[
1.803179217579506,
1.2750402524451234,
3.1231980200000016
],
[
0,
0,
0
],
[
4.547109490196156,
1.219657604039916,
7.87582... | [
[
5.409537652738518,
0,
3.1231980200000007
],
[
1.8031792175795045,
5.100161009780487,
3.1231980200000002
],
[
0,
0,
6.246396039999999
]
] | [
11,
81,
81,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.587636 | 4.4559 | 0 | 225 | 225 | [
"Na",
"Tl",
"In",
"F"
] |
mp-978093 | mp-978093 | Ho2S3 | # generated using pymatgen
data_Ho2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31652371
_cell_length_b 7.31652371
_cell_length_c 7.31652421
_cell_angle_alpha 56.00861258
_cell_angle_beta 56.00861258
_cell_angle_gamma 56.00860645
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_Ho2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87077046
_cell_length_b 6.87077046
_cell_length_c 18.44346031
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.0069068788087945,
4.814479077312448,
8.773887308937852
],
[
5.35550317711207,
3.679791731308093,
4.562638491907292
],
[
2.886103526835173,
1.9830554744389342,
9.206061515322805
],
[
1.2346998251384482,
0.8483681284345794,
4.994812698292242
],
[
... | [
[
6.066287990319584,
0,
3.2260878986150487
],
[
2.175318713627659,
5.662847205747028,
3.2260878986150487
],
[
0,
0,
7.31652421
]
] | [
67,
67,
67,
67,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.358186 | 2.6342 | 0.012161 | 167 | 167 | [
"Ho",
"S"
] |
mp-1246349 | mp-1246349 | MgVCr3S8 | # generated using pymatgen
data_MgVCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97259708
_cell_length_b 6.97406488
_cell_length_c 6.97187018
_cell_angle_alpha 61.20805352
_cell_angle_beta 61.19869517
_cell_angle_gamma 61.20829816
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgVCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09923633
_cell_length_b 7.09923633
_cell_length_c 16.92270857
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.979990841598071,
0.6991990569350599,
1.6556980467369082
],
[
4.218541188323995,
3.011138763197618,
7.133381670649374
],
[
7.01826317296581,
2.9117509481906922,
8.51299031805002
],
[
5.036182433919641,
5.6900968681799355,
8.512893490081716
],
[
... | [
[
6.109968454512694,
0,
3.357865287892441
],
[
1.9875147688895747,
5.77836133761196,
3.3581892941675697
],
[
0,
0,
6.974064879999999
]
] | [
12,
23,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.11872 | 0.4807 | 0.021296 | 160 | 160 | [
"Cr",
"Mg",
"S",
"V"
] |
mp-20246 | mp-20246 | Mn4Ge6Ir7 | # generated using pymatgen
data_Mn4Ge6Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99477460
_cell_length_b 6.99477460
_cell_length_c 6.99477460
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Mn4Ge6Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07687000
_cell_length_b 8.07687000
_cell_length_c 8.07687000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
5.711209545101841,
3.4973872999999993
],
[
1.6486841844969418,
2.8556047725509206,
1.1657957664082277
],
[
3.2973683689938835,
5.711209545101841,
-1.1657957671835444
],
[
4.9460525534908255,
2.85560477255092,
3.497387299224683
],
[
2.288070290... | [
[
6.594736737987767,
0,
-2.3315915343670888
],
[
-3.2973683689938835,
5.711209545101841,
-2.331591532816456
],
[
0,
0,
6.9947745999999995
]
] | [
25,
25,
25,
25,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.224664 | 0 | 0.054317 | 229 | 229 | [
"Ge",
"Ir",
"Mn"
] |
mp-1173992 | mp-1173992 | Li5Mn(CoO4)2 | # generated using pymatgen
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87003652
_cell_length_b 5.87003652
_cell_length_c 4.96924785
_cell_angle_alpha 74.23056126
_cell_angle_beta 74.23056126
_cell_angle_gamma 60.44677307
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14423800
_cell_length_b 5.90963200
_cell_length_c 4.96924785
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.33182896
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
3.039918345979178,
3.773791319655397,
7.248136566471778
],
[
4.782220713211036,
0,
4.285495673681903
],
[
2.582357491904366,
1.2629671984031912,
2.8676666039547802
],
[
5.20224827554729,
2.518379259029294,
2.7981220320542297
],
[
5.20224827554729... | [
[
4.782220713211036,
0,
1.3504774136819029
],
[
0.8400551246725076,
5.036758518058588,
2.8952892367446537
],
[
0,
0,
5.87003652
]
] | [
3,
3,
3,
3,
3,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.846111 | 0 | 0.077375 | 12 | 12 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-1223800 | mp-1223800 | K2NbO3F | # generated using pymatgen
data_K2NbO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52546623
_cell_length_b 7.52546623
_cell_length_c 7.52546623
_cell_angle_alpha 149.06540471
_cell_angle_beta 149.06540471
_cell_angle_gamma 44.31504265
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2NbO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01390800
_cell_length_b 4.01390800
_cell_length_c 13.93942800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3238422089626454,
2.5091411302544553,
0.8726486592365018
],
[
1.2306062542583056,
1.3287325429407075,
4.447278161492576
],
[
3.5273309216410325,
3.8085938285193364,
5.2219269527417165
],
[
1.9483391985391147,
0.015193427503370186,
-0.4843786852050254
... | [
[
3.868535597372447,
0,
-1.0704624105897944
],
[
-0.2962076326882519,
3.85717885335621,
-1.0704624104481233
],
[
0,
0,
7.52546623
]
] | [
19,
19,
41,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.88424 | 1.5707 | 0.003312 | 107 | 107 | [
"F",
"K",
"Nb",
"O"
] |
mp-558110 | mp-558110 | TiS2 | # generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83278873
_cell_length_b 8.83278873
_cell_length_c 8.83278859
_cell_angle_alpha 22.25678380
_cell_angle_beta 22.25678380
_cell_angle_gamma 22.25678781
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40960168
_cell_length_b 3.40960168
_cell_length_c 25.83190381
_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
],
[
1.9244887816544411,
1.1397708348275983,
7.882039119207007
],
[
3.029022792447747,
1.7939267143412734,
2.26691128003782
]
] | [
[
3.3454911459221757,
0,
0.6580809046224144
],
[
1.6080204281800123,
2.9336975491688713,
0.6580809046224144
],
[
0,
0,
8.83278859
]
] | [
22,
16,
16
] | [
1,
1,
1
] | -1.598624 | 0.0193 | 0.009522 | 166 | 166 | [
"S",
"Ti"
] |
mp-14589 | mp-14589 | Hf2Si4Ni3 | # generated using pymatgen
data_Hf2Si4Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31115473
_cell_length_b 7.31115473
_cell_length_c 6.87986500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.46501165
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Hf2Si4Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18472800
_cell_length_b 13.67225400
_cell_length_c 6.87986500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.927623026396457,
0.6717981776549998,
0.40905848781912696
],
[
1.9202375902560647,
6.208066822344999,
5.063713289581316
],
[
4.3441678985823255,
4.111730677654999,
4.1445218132815365
],
[
0.5036927180701976,
2.7681343223449995,
1.328249964118907
],
... | [
[
4.847860616652521,
0,
-1.838382952599557
],
[
1.1063666733217551e-15,
6.879865,
4.2127023254079525e-16
],
[
0,
0,
7.31115473
]
] | [
72,
72,
72,
72,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.718036 | 0 | 0 | 64 | 64 | [
"Hf",
"Ni",
"Si"
] |
mp-19853 | mp-19853 | TbFeO3 | # generated using pymatgen
data_TbFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35451000
_cell_length_b 5.66560400
_cell_length_c 7.73239600
_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_TbFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35451000
_cell_length_b 5.66560400
_cell_length_c 7.73239600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.09943860520999968,
5.2787508932759994,
5.799297
],
[
2.77669360521,
3.2196551067240002,
1.9330990000000003
],
[
2.57781639479,
2.4459488932760003,
5.799297
],
[
5.255071394790001,
0.386853106724,
1.9330990000000003
],
[
2.677255,
0,
3.8... | [
[
5.35451,
0,
3.2786917662512475e-16
],
[
-3.4691819019182204e-16,
5.665604,
3.4691819019182204e-16
],
[
0,
0,
7.732396
]
] | [
65,
65,
65,
65,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.845276 | 1.6324 | 0.000063 | 62 | 62 | [
"Fe",
"O",
"Tb"
] |
mp-1282740 | mp-1282740 | Ca2CrSbO6 | # generated using pymatgen
data_Ca2CrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45293159
_cell_length_b 5.60156406
_cell_length_c 7.83951800
_cell_angle_alpha 89.99727962
_cell_angle_beta 90.00191986
_cell_angle_gamma 89.99137086
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2CrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45293159
_cell_length_b 7.83951800
_cell_length_c 5.60156406
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00862914
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.81257001793258,
3.1660879906961688,
5.879867066675215
],
[
2.6412106676018436,
2.4354928041520587,
1.9597263382076497
],
[
5.430707017668835,
0.2277259824558125,
5.879592774303935
],
[
0.022986416741981947,
5.373826804572464,
1.9599927926545886
],
... | [
[
5.452931586938785,
0,
-0.00018271616739323613
],
[
0.0008436431331221179,
5.601563990156257,
0.00026595995309433904
],
[
0,
0,
7.839518
]
] | [
20,
20,
20,
20,
24,
24,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.680956 | 2.082 | 0.025897 | 11 | 11 | [
"Ca",
"Cr",
"O",
"Sb"
] |
mp-558441 | mp-558441 | NaZr2VF11 | # generated using pymatgen
data_NaZr2VF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80239917
_cell_length_b 5.80239917
_cell_length_c 7.93098777
_cell_angle_alpha 69.28455570
_cell_angle_beta 69.28455570
_cell_angle_gamma 72.83324371
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaZr2VF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33863199
_cell_length_b 6.88921599
_cell_length_c 7.93098777
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.07609242
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.2134423934959404,
2.639238608136639,
3.8962984038175326
],
[
3.268604613525695,
2.6845439981158483,
8.139619677208383
],
[
0,
0,
3.965493885
],
[
1.8772620923588546,
4.1468486617056435,
4.441163842420963
],
[
2.0494... | [
[
5.427266615288202,
0,
2.0524651555129583
],
[
1.0547803917334329,
5.323782606252487,
2.0524651555129583
],
[
0,
0,
7.93098777
]
] | [
11,
40,
40,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.730274 | 2.1722 | 0 | 12 | 12 | [
"F",
"Na",
"V",
"Zr"
] |
mp-1183369 | mp-1183369 | Ba3Sr | # generated using pymatgen
data_Ba3Sr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86844641
_cell_length_b 8.86844641
_cell_length_c 7.21404600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000305
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3Sr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86844641
_cell_length_b 8.86844641
_cell_length_c 7.21404600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.4105345000000025,
6.402520514525602,
-2.221044417660383
],
[
5.410534500000001,
2.5555582651806468,
1.360388662308464e-7
],
[
5.4105345000000025,
6.402520514525602,
2.2210450993052873
],
[
1.8035114999999995,
1.2777791325903238,
6.655268031502268
],
... | [
[
7.214046,
0,
4.417329171400883e-16
],
[
2.9404554827327724e-15,
7.680299647115924,
-4.4342227961581155
],
[
0,
0,
8.86844641
]
] | [
56,
56,
56,
56,
56,
56,
38,
38
] | [
1,
1,
1
] | 0.015926 | 0 | 0.017814 | 194 | 194 | [
"Ba",
"Sr"
] |
mp-10055 | mp-10055 | Co2B4Mo | # generated using pymatgen
data_Co2B4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59259535
_cell_length_b 6.59259535
_cell_length_c 6.59259535
_cell_angle_alpha 153.44466498
_cell_angle_beta 153.06171780
_cell_angle_gamma 38.18691966
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Co2B4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02824800
_cell_length_b 3.07111600
_cell_length_c 12.45982401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5156443969815283,
0.5533878147594511,
2.1851332817201166
],
[
2.2628515777874636,
2.4284846244564915,
2.996633822586919
],
[
0.12401104734555271,
1.7146034894011197,
0.5255184930967347
],
[
2.6544849274234403,
1.2672689498148229,
4.656248611210302
],... | [
[
2.9472982892207824,
0,
-0.6954989252161993
],
[
-0.16880231445179034,
2.981872439215943,
-0.7153293204767647
],
[
0,
0,
6.59259535
]
] | [
27,
27,
5,
5,
5,
5,
42
] | [
1,
1,
1
] | -0.403102 | 0 | 0.011681 | 71 | 71 | [
"Co",
"B",
"Mo"
] |
mp-1176523 | mp-1176523 | LiVO2 | # generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95122563
_cell_length_b 5.95122563
_cell_length_c 5.95122563
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41630400
_cell_length_b 8.41630400
_cell_length_c 8.41630400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.5769562896165246,
1.82218326720917,
7.4390320375000005
],
[
2.5769562896165246,
1.82218326720917,
4.4634192225
],
[
5.153912579233051,
1.8221832672091696,
5.9512256300000015
],
[
3.4359417194887003,
4.251760956821395,
5.951225630000001
],
[
5.1... | [
[
5.153912579233051,
0,
2.9756128150000007
],
[
1.7179708597443502,
4.859155379224452,
2.9756128150000003
],
[
0,
0,
5.95122563
]
] | [
3,
3,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.481679 | 1.6445 | 0.012102 | 227 | 227 | [
"Li",
"O",
"V"
] |
mp-1227497 | mp-1227497 | Bi2Pd3PtO8 | # generated using pymatgen
data_Bi2Pd3PtO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82803051
_cell_length_b 6.19069120
_cell_length_c 6.51582179
_cell_angle_alpha 114.94327956
_cell_angle_beta 95.51734390
_cell_angle_gamma 111.87348201
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Bi2Pd3PtO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82803051
_cell_length_b 6.19069120
_cell_length_c 6.82191561
_cell_angle_alpha 100.74231341
_cell_angle_beta 115.11212465
_cell_angle_gamma 111.87348201
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.390431194798388,
1.18793668814545,
3.0968355554284734
],
[
-1.1587132110562361,
3.802785821067503,
0.24789467872924628
],
[
1.6158589918710755,
2.4953612546064767,
1.67236511707886
],
[
2.9005150287443024,
0,
-0.2801740073617617
],
[
0,
0,
... | [
[
5.801030057488605,
0,
-0.5603480147235234
],
[
-2.569312073746454,
4.9907225092129535,
-2.610743541118757
],
[
0,
0,
6.51582179
]
] | [
83,
83,
46,
46,
46,
78,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.157435 | 0 | 0 | 2 | 2 | [
"Bi",
"O",
"Pd",
"Pt"
] |
mp-4989 | mp-4989 | CrNiAs | # generated using pymatgen
data_CrNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21935798
_cell_length_b 6.21935798
_cell_length_c 3.62367600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999979
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21935798
_cell_length_b 6.21935798
_cell_length_c 3.62367600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8118380000000014,
3.2052327374012632,
-1.850541991585881
],
[
1.811838000000001,
2.1808892799057755,
1.2591370021685335
],
[
1.811838,
3.284360658139756e-16,
3.70108395967618
],
[
5.260926631830247e-16,
1.3741236074214236,
5.4260073419978045
],
[
... | [
[
3.623676,
0,
2.2188616072735423e-16
],
[
2.0621138164063008e-15,
5.386122017307039,
-3.1096790097411673
],
[
0,
0,
6.21935798
]
] | [
24,
24,
24,
28,
28,
28,
33,
33,
33
] | [
1,
1,
1
] | -0.216204 | 0 | 0 | 189 | 189 | [
"Cr",
"Ni",
"As"
] |
mp-982880 | mp-982880 | Pm3Y | # generated using pymatgen
data_Pm3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14008800
_cell_length_b 5.14008800
_cell_length_c 5.14008800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm... | # generated using pymatgen
data_Pm3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14008800
_cell_length_b 5.14008800
_cell_length_c 5.14008800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm... | [
[
2.570044,
0,
1.5736980791339303e-16
],
[
-1.5736980791339303e-16,
2.570044,
1.5736980791339303e-16
],
[
0,
0,
2.570044
],
[
2.570044,
2.570044,
2.5700440000000007
]
] | [
[
5.140088,
0,
3.1473961582678607e-16
],
[
-3.1473961582678607e-16,
5.140088,
3.1473961582678607e-16
],
[
0,
0,
5.140088
]
] | [
61,
61,
61,
39
] | [
1,
1,
1
] | 0.007639 | 0 | 0.007639 | 221 | 221 | [
"Pm",
"Y"
] |
mp-1184172 | mp-1184172 | ErAg3 | # generated using pymatgen
data_ErAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19743822
_cell_length_b 6.19743822
_cell_length_c 4.96987700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000234
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19743822
_cell_length_b 6.19743822
_cell_length_c 4.96987700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2424692500000014,
3.578092540233824,
1.4613182178773465e-7
],
[
3.727407750000001,
1.7890462701169123,
3.0987191830659113
],
[
3.727407750000002,
4.50276110494375,
-1.6015665906693415
],
[
3.7274077500000007,
1.7287607779527825,
0.000003169322919492171... | [
[
4.969877,
0,
3.0431719801030253e-16
],
[
2.0548459652104856e-15,
5.3671388103507365,
-3.098718890802267
],
[
0,
0,
6.1974382199999996
]
] | [
68,
68,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.223469 | 0 | 0.040457 | 194 | 194 | [
"Ag",
"Er"
] |
mp-782663 | mp-782663 | Co3OF5 | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12716300
_cell_length_b 6.67698200
_cell_length_c 10.54007016
_cell_angle_alpha 71.58686889
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67698200
_cell_length_b 3.12716300
_cell_length_c 10.54007016
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.41313111
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.7873377841597554e-16,
6.185191986451354,
8.407028074835829
],
[
1.5635814999999997,
3.3098407809505135,
-1.0376383133152993
],
[
3.1271629999999995,
4.2698559635658855,
2.263276857653336
],
[
1.5635814999999997,
5.2406155518730015,
5.139476062137468
... | [
[
3.127163,
0,
1.9148350791810172e-16
],
[
-3.879157440783091e-16,
6.335144865415745,
-2.109034888881764
],
[
0,
0,
10.54007016
]
] | [
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.07646 | 0 | 0.063362 | 6 | 6 | [
"Co",
"F",
"O"
] |
mp-27462 | mp-27462 | AlPS4 | # generated using pymatgen
data_AlPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71230300
_cell_length_b 5.71644600
_cell_length_c 11.46678800
_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_AlPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71230300
_cell_length_b 5.71644600
_cell_length_c 11.46678800
_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
],
[
2.8561515,
0,
5.733394
],
[
-1.7501568240996728e-16,
2.858223,
1.7501568240996728e-16
],
[
0,
0,
5.733394
],
[
1.130162011641,
1.58022575001,
1.1686491658080003
],
[
1.1301620116409998,
4.13622024999,
10.29813... | [
[
5.712303,
0,
3.497776792354912e-16
],
[
-3.5003136481993455e-16,
5.716446,
3.5003136481993455e-16
],
[
0,
0,
11.466788
]
] | [
13,
13,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.919403 | 2.671 | 0.0049 | 16 | 16 | [
"Al",
"P",
"S"
] |
mp-1216828 | mp-1216828 | U2CN | # generated using pymatgen
data_U2CN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91436710
_cell_length_b 5.91436710
_cell_length_c 5.91436643
_cell_angle_alpha 34.53001740
_cell_angle_beta 34.53001740
_cell_angle_gamma 34.53001206
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2... | # generated using pymatgen
data_U2CN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51067017
_cell_length_b 3.51067017
_cell_length_c 16.66862933
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2105136751083811,
0.7439412025469101,
2.0194788019973435
],
[
3.656303390555241,
2.2470417287954003,
5.97876227098802
],
[
0,
0,
0
],
[
2.433408532831811,
1.495491465671155,
3.999120536492682
]
] | [
[
3.3524875504814293,
0,
1.0419373214926817
],
[
1.5143295151821927,
2.99098293134231,
1.0419373214926817
],
[
0,
0,
5.91436643
]
] | [
92,
92,
6,
7
] | [
1,
1,
1
] | -0.808152 | 0 | 0 | 166 | 166 | [
"C",
"N",
"U"
] |
mp-1183614 | mp-1183614 | CaCeZn2 | # generated using pymatgen
data_CaCeZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15831003
_cell_length_b 5.15831003
_cell_length_c 5.15831003
_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_CaCeZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29495200
_cell_length_b 7.29495200
_cell_length_c 7.29495200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.978151684384045,
2.1058712514300972,
5.158310029999998
],
[
0,
0,
0
],
[
4.467227526576068,
3.1588068771451465,
7.7374650449999995
],
[
1.4890758421920207,
1.0529356257150488,
2.5791550149999987
]
] | [
[
4.467227526576068,
0,
2.579155015
],
[
1.489075842192022,
4.211742502860195,
2.579155015
],
[
0,
0,
5.158310029999999
]
] | [
20,
58,
30,
30
] | [
1,
1,
1
] | -0.228654 | 0 | 0.007003 | 225 | 225 | [
"Ca",
"Ce",
"Zn"
] |
mp-7493 | mp-7493 | CaSb2 | # generated using pymatgen
data_CaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32625500
_cell_length_b 4.68649400
_cell_length_c 8.90161853
_cell_angle_alpha 74.79816611
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68649400
_cell_length_b 4.32625500
_cell_length_c 8.90161853
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.20183389
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2446912499999994,
3.9686018741996127,
1.5426108924889377
],
[
1.08156375,
0.5539028056772822,
6.130114870615765
],
[
3.24469125,
1.0341249651100106,
-0.12994061140971236
],
[
1.0815637499999997,
3.488379714766884,
7.802666374514414
],
[
3.24469... | [
[
4.326255,
0,
2.649067169022616e-16
],
[
-2.7692354401700824e-16,
4.522504679876895,
-1.2288927668952978
],
[
0,
0,
8.90161853
]
] | [
20,
20,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.740698 | 0 | 0 | 11 | 11 | [
"Ca",
"Sb"
] |
mp-1181796 | mp-1181796 | Co8RuS8 | # generated using pymatgen
data_Co8RuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97229772
_cell_length_b 6.97229772
_cell_length_c 6.97229772
_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_Co8RuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86031800
_cell_length_b 9.86031800
_cell_length_c 9.86031800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.036490460070437,
4.975545850427317,
8.729341148482021
],
[
7.0364904600704365,
4.9755458504273165,
12.187552011517981
],
[
6.038190973726287,
2.1519285046313352,
10.458446580000002
],
[
4.041592001037987,
4.975545850427317,
10.458446580000002
],
[
... | [
[
6.038186948268321,
0,
3.486148860000001
],
[
2.0127289827561072,
5.692857249590179,
3.4861488600000006
],
[
0,
0,
6.97229772
]
] | [
27,
27,
27,
27,
27,
27,
27,
27,
44,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.729875 | 0 | 0 | 225 | 225 | [
"Co",
"Ru",
"S"
] |
mp-1187351 | mp-1187351 | TbHoIr2 | # generated using pymatgen
data_TbHoIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85001430
_cell_length_b 4.85001430
_cell_length_c 4.85001430
_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_TbHoIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85895600
_cell_length_b 6.85895600
_cell_length_c 6.85895600
_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
],
[
2.800157061678534,
1.9800100467002886,
4.8500143
],
[
4.200235592517801,
2.970015070050433,
7.27502145
],
[
1.4000785308392667,
0.9900050233501434,
2.425007149999999
]
] | [
[
4.200235592517801,
0,
2.4250071500000003
],
[
1.400078530839267,
3.960020093400577,
2.42500715
],
[
0,
0,
4.850014299999999
]
] | [
65,
67,
77,
77
] | [
1,
1,
1
] | -0.832367 | 0 | 0.011883 | 225 | 225 | [
"Ho",
"Ir",
"Tb"
] |
mp-1183183 | mp-1183183 | AcY3 | # generated using pymatgen
data_AcY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21299100
_cell_length_b 5.21299100
_cell_length_c 5.21299100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac... | # generated using pymatgen
data_AcY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21299100
_cell_length_b 5.21299100
_cell_length_c 5.21299100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac... | [
[
0,
0,
0
],
[
-1.59601818553349e-16,
2.6064955,
2.6064955
],
[
2.6064955,
0,
2.6064955
],
[
2.6064955,
2.6064955,
3.19203637106698e-16
]
] | [
[
5.212991,
0,
3.19203637106698e-16
],
[
-3.19203637106698e-16,
5.212991,
3.19203637106698e-16
],
[
0,
0,
5.212991
]
] | [
89,
39,
39,
39
] | [
1,
1,
1
] | 0.05682 | 0 | 0.05682 | 221 | 221 | [
"Ac",
"Y"
] |
mp-669509 | mp-669509 | Gd2S3 | # generated using pymatgen
data_Gd2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93229600
_cell_length_b 7.43110800
_cell_length_c 15.24843100
_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_Gd2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93229600
_cell_length_b 7.43110800
_cell_length_c 15.24843100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9830739999999999,
0.946819763604,
3.171277188794
],
[
2.9492219999999993,
6.484288236396,
12.077153811206001
],
[
2.949222,
2.768734236396,
10.795492688794
],
[
0.9830739999999997,
4.662373763604,
4.452938311206
],
[
0.9830739999999999,
1.9... | [
[
3.932296,
0,
2.4078368548499703e-16
],
[
-4.550241313159144e-16,
7.431108,
4.550241313159144e-16
],
[
0,
0,
15.248431
]
] | [
64,
64,
64,
64,
64,
64,
64,
64,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.375872 | 0.5661 | 0.005596 | 62 | 62 | [
"Gd",
"S"
] |
mp-552191 | mp-552191 | Ba2TbBiO6 | # generated using pymatgen
data_Ba2TbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16068044
_cell_length_b 6.16068044
_cell_length_c 6.19091539
_cell_angle_alpha 59.95777221
_cell_angle_beta 59.95777221
_cell_angle_gamma 60.04907847
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2TbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66797199
_cell_length_b 6.16525000
_cell_length_c 6.19091539
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.32615759
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.447175428284921,
1.2529311820772766,
-1.5342637786890359
],
[
-2.653396895203794,
3.7780319492460075,
4.626877016383617
],
[
2.6747276075303006,
0,
1.558104799764749
],
[
0.8968892665405639,
2.515481565661642,
-1.5396489905402062
],
[
-0.940532... | [
[
5.349455215060602,
0,
-3.055701619245494
],
[
-3.5556766819794743,
5.030963131323284,
-0.023596361834918637
],
[
0,
0,
6.1719112187749925
]
] | [
56,
56,
65,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.826935 | 1.8275 | 0 | 12 | 12 | [
"Ba",
"Bi",
"O",
"Tb"
] |
mp-7424 | mp-7424 | BPd2 | # generated using pymatgen
data_BPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15963000
_cell_length_b 4.77228800
_cell_length_c 5.17238600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BP... | # generated using pymatgen
data_BPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15963000
_cell_length_b 4.77228800
_cell_length_c 5.17238600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BP... | [
[
1.5798149999999997,
2.386144,
2.5861930000000006
],
[
0,
0,
0
],
[
1.5798149999999997,
3.598386280896,
0.8059818760640003
],
[
1.579815,
1.173901719104,
4.366404123936
],
[
-2.1798992973594753e-16,
3.5600457191039996,
3.3921748760640003
... | [
[
3.15963,
0,
1.9347153829949757e-16
],
[
-2.922183611904662e-16,
4.772288,
2.922183611904662e-16
],
[
0,
0,
5.172386
]
] | [
5,
5,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.266145 | 0 | 0 | 58 | 58 | [
"B",
"Pd"
] |
mp-1077978 | mp-1077978 | Ti3Se4 | # generated using pymatgen
data_Ti3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03907478
_cell_length_b 7.03907478
_cell_length_c 6.51646170
_cell_angle_alpha 62.93815213
_cell_angle_beta 62.93815213
_cell_angle_gamma 29.08360221
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.62715201
_cell_length_b 3.53483000
_cell_length_c 6.51646170
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.03487431
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.0210533649855758,
4.042754945130177,
0.7523045508755346
],
[
0.6315115873272371,
1.7090760565005465,
2.4345454771031996
],
[
1.427331675633782,
5.553415839398471,
-1.5365567819577477
],
[
1.2252332766790308,
0.19841516223225364... | [
[
3.4215907120775517,
0,
-0.8875472658408797
],
[
-0.7690257597647389,
5.751831001630725,
-2.9646774861803857
],
[
0,
0,
7.03907478
]
] | [
22,
22,
22,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.431279 | 0 | 0.052154 | 12 | 12 | [
"Se",
"Ti"
] |
mp-864610 | mp-864610 | Nd2MgAl | # generated using pymatgen
data_Nd2MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36475410
_cell_length_b 5.36475410
_cell_length_c 5.36475410
_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_Nd2MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58690801
_cell_length_b 7.58690801
_cell_length_c 7.58690801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5486711118855734,
1.095075845041999,
2.682377049999998
],
[
4.646013335656721,
3.285227535125999,
8.047131149999998
],
[
0,
0,
0
],
[
3.097342223771148,
2.1901516900839986,
5.364754099999997
]
] | [
[
4.646013335656722,
0,
2.682377049999999
],
[
1.5486711118855732,
4.380303380168,
2.682377049999999
],
[
0,
0,
5.364754099999999
]
] | [
60,
60,
12,
13
] | [
1,
1,
1
] | -0.252977 | 0 | 0 | 225 | 225 | [
"Nd",
"Mg",
"Al"
] |
mp-7074 | mp-7074 | NaSc(SiO3)2 | # generated using pymatgen
data_NaSc(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77819937
_cell_length_b 6.77819937
_cell_length_c 5.42133879
_cell_angle_alpha 77.10823919
_cell_angle_beta 77.10823919
_cell_angle_gamma 84.95283882
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_NaSc(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99859400
_cell_length_b 9.15445600
_cell_length_c 5.42133879
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.60777679
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.388347077147052,
1.98229088656138,
5.829217982454836
],
[
2.311242133860157,
4.619711693108568,
2.7548527970540713
],
[
5.229046572146375,
5.905029167334193,
2.1561041038163986
],
[
1.470542638860834,
0.6969734123357562,
6.427966675692509
],
[
... | [
[
5.284684662845687,
0,
1.2095545834075594
],
[
1.4149045481615206,
6.602002579669949,
0.5963168261013477
],
[
0,
0,
6.77819937
]
] | [
11,
11,
21,
21,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.319747 | 4.9446 | 0 | 15 | 15 | [
"Na",
"O",
"Sc",
"Si"
] |
mp-978846 | mp-978846 | SnI2 | # generated using pymatgen
data_SnI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63070600
_cell_length_b 7.63070600
_cell_length_c 4.69576000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | # generated using pymatgen
data_SnI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63070600
_cell_length_b 7.63070600
_cell_length_c 4.69576000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | [
[
0,
0,
0
],
[
2.3478799999999995,
3.8153529999999996,
3.8153530000000004
],
[
-1.3948273836181942e-16,
2.2779259858259993,
2.2779259858259997
],
[
-3.277632455449056e-16,
5.352780014174,
5.352780014174
],
[
2.34788,
1.5374270141739996,
6.0... | [
[
4.69576,
0,
2.875323726782088e-16
],
[
-4.672459839067251e-16,
7.630706,
4.672459839067251e-16
],
[
0,
0,
7.630706
]
] | [
50,
50,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.738619 | 1.4398 | 0.006131 | 136 | 136 | [
"Sn",
"I"
] |
mp-1178612 | mp-1178612 | ZnSiO3 | # generated using pymatgen
data_ZnSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55239864
_cell_length_b 7.55239864
_cell_length_c 7.55239864
_cell_angle_alpha 137.09853607
_cell_angle_beta 102.27344978
_cell_angle_gamma 93.14694167
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52384000
_cell_length_b 9.47771800
_cell_length_c 10.38339800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8669937521835884,
4.96426711886171,
6.576980214298206
],
[
3.040266584746931,
2.035821884739264,
3.5909262941090634
],
[
5.610874944498876,
2.035821884739264,
4.600963297280289
],
[
4.437602111935535,
4.96426711886171,
7.587017217469432
],
[
2.... | [
[
5.141216719503891,
0,
2.020074006342452
],
[
2.3366519771785743,
7.000089003600974,
1.6054708644774691
],
[
0,
0,
7.552398640758575
]
] | [
30,
30,
30,
30,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.656471 | 3.5718 | 0.03667 | 72 | 72 | [
"O",
"Si",
"Zn"
] |
mp-865469 | mp-865469 | Ti2MnRu | # generated using pymatgen
data_Ti2MnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29560440
_cell_length_b 4.29560440
_cell_length_c 4.29560440
_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_Ti2MnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07490200
_cell_length_b 6.07490200
_cell_length_c 6.07490200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7201025350082113,
2.630509729213573,
6.443406599999999
],
[
1.2400341783360707,
0.876836576404525,
2.147802200000001
],
[
2.4800683566721404,
1.7536731528090492,
4.2956044
],
[
0,
0,
0
]
] | [
[
3.7201025350082118,
0,
2.1478021999999997
],
[
1.24003417833607,
3.5073463056180967,
2.1478021999999997
],
[
0,
0,
4.2956044
]
] | [
22,
22,
25,
44
] | [
1,
1,
1
] | -0.50478 | 0 | 0 | 225 | 225 | [
"Ti",
"Mn",
"Ru"
] |
mp-864984 | mp-864984 | MnV3 | # generated using pymatgen
data_MnV3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14486479
_cell_length_b 4.14486479
_cell_length_c 4.14486479
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnV3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86172400
_cell_length_b 5.86172400
_cell_length_c 5.86172400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
0,
0,
0
],
[
3.589558203391652,
2.5382009470820384,
6.2172971850000005
],
[
1.1965194011305509,
0.8460669823606796,
2.0724323950000008
],
[
2.3930388022611013,
1.69213396472136,
4.144864790000001
]
] | [
[
3.589558203391652,
0,
2.0724323950000003
],
[
1.1965194011305509,
3.384267929442717,
2.0724323950000003
],
[
0,
0,
4.14486479
]
] | [
25,
23,
23,
23
] | [
1,
1,
1
] | -0.146565 | 0 | 0 | 225 | 225 | [
"Mn",
"V"
] |
mp-1186526 | mp-1186526 | Pm3Pr | # generated using pymatgen
data_Pm3Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38994739
_cell_length_b 6.38994739
_cell_length_c 6.38994739
_cell_angle_alpha 132.13062071
_cell_angle_beta 132.13062071
_cell_angle_gamma 70.02280376
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm3Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18474000
_cell_length_b 5.18474000
_cell_length_c 10.46721801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3207640747550338,
1.161504109198766,
1.0915503597307386
],
[
0.48449940681380416,
3.4845123275962973,
1.0915503598505927
],
[
1.902631740784419,
2.323008218397532,
-2.1034233352093343
],
[
0,
0,
0
]
] | [
[
4.738896408725649,
0,
-2.103423335329189
],
[
-0.9336329271568109,
4.646016436795063,
-2.103423335089479
],
[
0,
0,
6.389947389999999
]
] | [
61,
61,
61,
59
] | [
1,
1,
1
] | 0.014115 | 0 | 0.014115 | 139 | 139 | [
"Pm",
"Pr"
] |
mp-1213733 | mp-1213733 | CrMoO4 | # generated using pymatgen
data_CrMoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13097000
_cell_length_b 4.62488547
_cell_length_c 4.63386899
_cell_angle_alpha 91.24183281
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrMoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47559891
_cell_length_b 6.61749451
_cell_length_c 3.13097000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.4156302246931336e-16,
2.3118996035081305,
-0.05011612468286629
],
[
1.565485,
0,
2.316934495
],
[
1.5654849999999998,
3.239054572900617,
0.8541635928709858
],
[
1.565485,
1.384744634115644,
3.679473147763282
],
[
-5.565012288895671e-17,
0.... | [
[
3.13097,
0,
1.9171661943631942e-16
],
[
-2.831260449386267e-16,
4.623799207016261,
-0.10023224936573258
],
[
0,
0,
4.63386899
]
] | [
24,
42,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.166949 | 0 | 0 | 65 | 65 | [
"Cr",
"Mo",
"O"
] |
mp-20294 | mp-20294 | CeIn5Rh | # generated using pymatgen
data_CeIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70935800
_cell_length_b 4.70935800
_cell_length_c 7.59267900
_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_CeIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70935800
_cell_length_b 4.70935800
_cell_length_c 7.59267900
_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
],
[
2.354679,
2.354679,
2.8836501003694906e-16
],
[
2.354679,
0,
5.290669839348
],
[
-1.4418250501847453e-16,
2.354679,
2.3020091606520006
],
[
2.354679,
0,
2.3020091606520006
],
[
-1.4418250501847453e-16,
2.354679,
... | [
[
4.709358,
0,
2.8836501003694906e-16
],
[
-2.8836501003694906e-16,
4.709358,
2.8836501003694906e-16
],
[
0,
0,
7.592679
]
] | [
58,
49,
49,
49,
49,
49,
45
] | [
1,
1,
1
] | -0.426978 | 0 | 0 | 123 | 123 | [
"Ce",
"In",
"Rh"
] |
mp-1224645 | mp-1224645 | GdDyAl4 | # generated using pymatgen
data_GdDyAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57595558
_cell_length_b 5.57595558
_cell_length_c 5.57595558
_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_GdDyAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88559200
_cell_length_b 7.88559200
_cell_length_c 7.88559200
_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
],
[
4.8289191826535935,
3.4145614998561564,
8.36393337
],
[
3.219282674381851,
3.984620265882809,
5.57595558
],
[
2.414007282563355,
1.706957504772759,
4.181177687285429
],
[
2.4140072825633547,
1.7069575047727583,
6.970733472714... | [
[
4.8289191826535935,
0,
2.7879777900000007
],
[
1.609639727551198,
4.5527486664748755,
2.7879777900000002
],
[
0,
0,
5.57595558
]
] | [
64,
66,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.520327 | 0 | 0.003588 | 216 | 216 | [
"Al",
"Dy",
"Gd"
] |
mp-9497 | mp-9497 | Pr2C(NO)2 | # generated using pymatgen
data_Pr2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96289994
_cell_length_b 3.96289994
_cell_length_c 8.40891200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999895
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96289994
_cell_length_b 3.96289994
_cell_length_c 8.40891200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.0375811320168268e-15,
2.2879813350265636,
1.5234594048640007
],
[
1.9814500014470864,
1.1439906675132816,
6.885452595136002
],
[
0,
0,
4.204456
],
[
0,
0,
5.442239437488001
],
[
0,
0,
2.9666725625120005
],
[
1.0375811320168268e-... | [
[
3.962900002894171,
0,
1.1225982056943109e-15
],
[
-1.981450001447084,
3.431972002539845,
2.426576363431119e-16
],
[
0,
0,
8.408912
]
] | [
59,
59,
6,
7,
7,
8,
8
] | [
1,
1,
1
] | -2.350124 | 3.8091 | 0 | 164 | 164 | [
"C",
"N",
"O",
"Pr"
] |
mp-752595 | mp-752595 | Li2Fe3(CoO4)3 | # generated using pymatgen
data_Li2Fe3(CoO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85011900
_cell_length_b 5.97753623
_cell_length_c 6.71085889
_cell_angle_alpha 105.18809406
_cell_angle_beta 103.27992519
_cell_angle_gamma 90.03682628
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Li2Fe3(CoO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85011900
_cell_length_b 5.97753623
_cell_length_c 6.71085889
_cell_angle_alpha 105.18809406
_cell_angle_beta 103.27992519
_cell_angle_gamma 90.03682628
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
3.6524369512421297,
3.9256129208644817,
2.5821849633088076
],
[
1.6676804681446804,
1.8310254938427628,
1.2188037951713597
],
[
4.426749372111938,
4.870041262542938,
-0.25989561431057523
],
[
2.6600587096934047,
2.878319207353622,
-1.4549350657599163
]... | [
[
5.693683401004203,
0,
-1.3438235164225312
],
[
-0.37356598161739357,
5.756638414707244,
-1.5660466150973014
],
[
0,
0,
6.71085889
]
] | [
3,
3,
26,
26,
26,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.452905 | 0 | 0.073743 | 2 | 2 | [
"Co",
"Fe",
"Li",
"O"
] |
mp-22803 | mp-22803 | Cr2CuS4 | # generated using pymatgen
data_Cr2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96014821
_cell_length_b 6.96014821
_cell_length_c 6.96014821
_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_Cr2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84313599
_cell_length_b 9.84313599
_cell_length_c 9.84313599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.018443442643192,
4.972570064188328,
10.440222315
],
[
7.032276024625586,
4.972570064188329,
8.700185262500002
],
[
6.027665163964788,
2.1311014560807124,
10.440222315000002
],
[
7.0322760246255855,
4.972570064188328,
12.180259367500001
],
[
4.0... | [
[
6.027665163964787,
0,
3.480074105000001
],
[
2.009221721321596,
5.682937216215231,
3.4800741050000004
],
[
0,
0,
6.960148209999999
]
] | [
24,
24,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.921629 | 0 | 0 | 227 | 227 | [
"Cr",
"Cu",
"S"
] |
mvc-14163 | mvc-14163 | CaMoF5 | # generated using pymatgen
data_CaMoF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84220866
_cell_length_b 5.84220866
_cell_length_c 7.97641865
_cell_angle_alpha 70.09495051
_cell_angle_beta 70.09495051
_cell_angle_gamma 72.13141069
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaMoF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44501000
_cell_length_b 6.87876400
_cell_length_c 7.97641865
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.90948044
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4946964060156414,
2.488791430033333,
7.971366466727488
],
[
3.1847533153807013,
2.874775134266614,
3.983157141727488
],
[
0,
0,
3.988209325
],
[
0,
0,
0
],
[
1.635270435810782,
4.804404022838549,
3.983157141727488
],
[
5.0441792... | [
[
5.4931841642036705,
0,
1.989052479227488
],
[
1.1862655571926712,
5.363566564299947,
1.989052479227488
],
[
0,
0,
7.97641865
]
] | [
20,
20,
42,
42,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.382694 | 3.744 | 0.008517 | 15 | 15 | [
"Ca",
"F",
"Mo"
] |
mp-1210066 | mp-1210066 | NaLaAgTe4 | # generated using pymatgen
data_NaLaAgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38019000
_cell_length_b 4.54572600
_cell_length_c 21.30188600
_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_NaLaAgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38019000
_cell_length_b 4.54572600
_cell_length_c 21.30188600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.3917271989252254e-16,
2.272863,
2.9013168732
],
[
2.190095,
0,
18.4005691268
],
[
-1.3917271989252254e-16,
2.272863,
12.800537618145999
],
[
2.190095,
0,
8.501348381854001
],
[
2.190095,
2.272863,
0.010927867518000274
],
[
0,
... | [
[
4.38019,
0,
2.682092831578622e-16
],
[
-2.783454397850451e-16,
4.545726,
2.783454397850451e-16
],
[
0,
0,
21.301886
]
] | [
11,
11,
57,
57,
47,
47,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.09633 | 0 | 0 | 59 | 59 | [
"Ag",
"La",
"Na",
"Te"
] |
mp-558418 | mp-558418 | NaCrF6 | # generated using pymatgen
data_NaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75077061
_cell_length_b 5.75077061
_cell_length_c 5.75077069
_cell_angle_alpha 55.83037976
_cell_angle_beta 55.83037976
_cell_angle_gamma 55.83037242
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38460834
_cell_length_b 5.38460834
_cell_length_c 14.51413937
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2346499738982324,
2.2198447743702814,
5.396265864311292
],
[
0,
0,
0
],
[
4.6547460492027035,
0.9476828120055142,
4.054133852308488
],
[
4.724942635328888,
4.002451163222397,
5.202021838537924
],
[
4.309167832847782,
1.4703852213369357,
... | [
[
4.7580639018542215,
0,
2.5208805193112913
],
[
1.711236045942243,
4.439689548740563,
2.5208805193112918
],
[
0,
0,
5.75077069
]
] | [
11,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.531961 | 0 | 0.035942 | 148 | 148 | [
"Cr",
"F",
"Na"
] |
mp-24151 | mp-24151 | DyH2 | # generated using pymatgen
data_DyH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67783773
_cell_length_b 3.67783773
_cell_length_c 3.67783773
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | # generated using pymatgen
data_DyH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20124800
_cell_length_b 5.20124800
_cell_length_c 5.20124800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | [
[
0,
0,
0
],
[
1.0617003017256308,
0.7507354829379967,
1.838918864999999
],
[
3.1851009051768933,
2.2522064488139915,
5.5167565949999995
]
] | [
[
3.185100905176893,
0,
1.8389188650000003
],
[
1.061700301725631,
3.0029419317519883,
1.8389188650000001
],
[
0,
0,
3.6778377299999994
]
] | [
66,
1,
1
] | [
1,
1,
1
] | -0.804721 | 0 | 0 | 225 | 225 | [
"Dy",
"H"
] |
mp-1182146 | mp-1182146 | Ca5Pb3 | # generated using pymatgen
data_Ca5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46693457
_cell_length_b 9.46693457
_cell_length_c 6.91950900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000399
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46693457
_cell_length_b 9.46693457
_cell_length_c 6.91950900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4597545000000007,
2.7328685013176286,
4.733467475313244
],
[
3.459754500000002,
5.465737002635256,
3.806264843926076e-7
],
[
2.0925949604856147e-15,
5.465737002635256,
3.806264843926076e-7
],
[
1.046297480242808e-15,
2.7328685013176286,
4.7334674753132... | [
[
6.919509,
0,
4.236977274260651e-16
],
[
3.1388924407284223e-15,
8.198605503952885,
-4.733466714060275
],
[
0,
0,
9.46693457
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.52152 | 0 | 0.021904 | 193 | 193 | [
"Ca",
"Pb"
] |
mp-1101759 | mp-1101759 | LuFe4B | # generated using pymatgen
data_LuFe4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00117500
_cell_length_b 5.00117560
_cell_length_c 7.00789100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000266
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuFe4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00117530
_cell_length_b 5.00117530
_cell_length_c 7.00789100
_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,
3.5039455
],
[
-4.0000001610977964e-7,
2.887429944416707,
6.763949906321061e-16
],
[
2.500587349461663,
1.4437149722083533,
1.04655629673852e-15
],
[
2.5005875494616707,
1.5582219220841626e-16,
2.002630995288
],
[
... | [
[
5.001175098923342,
0,
1.4167176028449339e-15
],
[
-2.5005881494616946,
4.33114491662506,
3.062336845256922e-16
],
[
0,
0,
7.007891
]
] | [
71,
71,
26,
26,
26,
26,
26,
26,
26,
26,
5,
5
] | [
1,
1,
1
] | -0.265713 | 0 | 0 | 191 | 191 | [
"B",
"Fe",
"Lu"
] |
mp-1181783 | mp-1181783 | FeF3 | # generated using pymatgen
data_FeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45510120
_cell_length_b 7.53555047
_cell_length_c 5.41994541
_cell_angle_alpha 135.38694926
_cell_angle_beta 150.72124339
_cell_angle_gamma 35.30118783
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16205257
_cell_length_b 5.30134707
_cell_length_c 5.46685944
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.71216665
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
-1.5178812456149129,
2.16754021482199,
2.6821514056479496
],
[
0,
0,
0
],
[
3.5169339936615933,
1.1238392558221943,
1.7510740347124825
],
[
3.731975388084798,
0.6688638945701992,
-0.9478119290084682
],
[
0.2961992058185468,
2.8920145211436625... | [
[
4.644927593682939,
0,
-2.5370296393252643
],
[
-3.0357624912298258,
4.33508042964398,
-0.055641974554531654
],
[
0,
0,
5.419944785850431
]
] | [
26,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.630713 | 3.0028 | 0.007929 | 15 | 15 | [
"F",
"Fe"
] |
mp-19900 | mp-19900 | La(GeRu)2 | # generated using pymatgen
data_La(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94535032
_cell_length_b 5.94535032
_cell_length_c 5.94535032
_cell_angle_alpha 137.29393418
_cell_angle_beta 137.29393418
_cell_angle_gamma 61.98611053
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32956400
_cell_length_b 4.32956400
_cell_length_c 10.19306200
_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
],
[
2.1707358211976024,
2.532268500381828,
-0.3928918318029812
],
[
1.2453088291504204,
1.4527130802886985,
3.1853372074673634
],
[
0.5458538069878226,
2.988736185502895,
1.3962226879013422
],
[
2.870190843360199,
0.9962453951676317,... | [
[
4.032359361546387,
0,
-1.576452472306111
],
[
-0.6163147111983653,
3.984981580670527,
-1.5764524720295072
],
[
0,
0,
5.94535032
]
] | [
57,
32,
32,
44,
44
] | [
1,
1,
1
] | -0.687287 | 0 | 0 | 139 | 139 | [
"Ge",
"La",
"Ru"
] |
mp-30865 | mp-30865 | TmRh2 | # generated using pymatgen
data_TmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31365856
_cell_length_b 5.31365856
_cell_length_c 5.31365856
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51464800
_cell_length_b 7.51464800
_cell_length_c 7.51464800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.5339210999988797,
1.0846460116143353,
2.6568292799999997
],
[
3.06784219999776,
2.169292023228672,
5.31365856
],
[
5.36872384999608,
3.796261040650176,
9.29890248
],
[
4.60176329999664,
1.6269690174215041,
7.9704878400000005
],
[
5.368723849996... | [
[
4.60176329999664,
0,
2.65682928
],
[
1.53392109999888,
4.338584046457345,
2.6568292800000006
],
[
0,
0,
5.31365856
]
] | [
69,
69,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.764884 | 0 | 0 | 227 | 227 | [
"Tm",
"Rh"
] |
mp-1216437 | mp-1216437 | V6GeOs | # generated using pymatgen
data_V6GeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77466800
_cell_length_b 4.77466800
_cell_length_c 4.77466800
_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_V6GeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77466800
_cell_length_b 4.77466800
_cell_length_c 4.77466800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.4618204707978237e-16,
2.387334,
3.573452249892
],
[
2.387334,
1.201215750108,
2.1973529825253983e-16
],
[
3.573452249892,
0,
2.387334
],
[
-1.4618204707978237e-16,
2.387334,
1.201215750108
],
[
2.387334,
3.573452249892,
3.6499289006658... | [
[
4.774668,
0,
2.9236409415956473e-16
],
[
-2.9236409415956473e-16,
4.774668,
2.9236409415956473e-16
],
[
0,
0,
4.774668
]
] | [
23,
23,
23,
23,
23,
23,
32,
76
] | [
1,
1,
1
] | -0.32837 | 0 | 0.016948 | 200 | 200 | [
"Ge",
"Os",
"V"
] |
mp-10985 | mp-10985 | RbCu3S2 | # generated using pymatgen
data_RbCu3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58407645
_cell_length_b 7.58407645
_cell_length_c 8.53182241
_cell_angle_alpha 68.62100746
_cell_angle_beta 68.62100746
_cell_angle_gamma 29.94556093
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbCu3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.65317400
_cell_length_b 3.91884600
_cell_length_c 8.53182241
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.16943469
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.3364123266151877e-15,
1.8440943721980576,
-0.3826341360259378
],
[
1.9594230006184912,
4.940852838161546,
6.149792288521017
],
[
1.959423000618493,
1.2509000074907377,
4.900912724756653
],
[
1.9594230006184923,
2.580790370404482,
2.540088595422603
]... | [
[
3.9188460012369872,
0,
2.3996011058831406e-16
],
[
-1.959423000618497,
6.784947210359603,
-2.7646642575049216
],
[
0,
0,
8.53182241
]
] | [
37,
37,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.61559 | 0.472 | 0.006514 | 12 | 12 | [
"Rb",
"Cu",
"S"
] |
mp-1187604 | mp-1187604 | TmGaCu2 | # generated using pymatgen
data_TmGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49777896
_cell_length_b 4.49777896
_cell_length_c 4.49777896
_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_TmGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36082001
_cell_length_b 6.36082001
_cell_length_c 6.36082001
_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
],
[
2.596793893311435,
1.8362105713043324,
4.49777896
],
[
1.2983969466557173,
0.9181052856521655,
2.2488894799999994
],
[
3.895190839967152,
2.754315856956498,
6.746668439999999
]
] | [
[
3.8951908399671527,
0,
2.2488894799999994
],
[
1.2983969466557168,
3.672421142608664,
2.2488894799999994
],
[
0,
0,
4.49777896
]
] | [
69,
31,
29,
29
] | [
1,
1,
1
] | -0.352419 | 0 | 0.040284 | 225 | 225 | [
"Cu",
"Ga",
"Tm"
] |
mp-16526 | mp-16526 | AlPt2 | # generated using pymatgen
data_AlPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11645100
_cell_length_b 5.47093300
_cell_length_c 7.98032400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11645100
_cell_length_b 5.47093300
_cell_length_c 7.98032400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
3.0873382499999993,
4.426110628459,
7.153937508828001
],
[
1.02911275,
1.0448223715409999,
0.8263864911720002
],
[
3.0873382499999997,
1.690644128459,
4.816548491172001
],
[
1.0291127499999997,
3.7802888715409995,
3.1637755088280004
],
[
3.087338... | [
[
4.116451,
0,
2.5205992704984605e-16
],
[
-3.349980293399813e-16,
5.470933,
3.349980293399813e-16
],
[
0,
0,
7.980324
]
] | [
13,
13,
13,
13,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.853658 | 0 | 0 | 62 | 62 | [
"Al",
"Pt"
] |
mp-2881 | mp-2881 | Tb(GeRh)2 | # generated using pymatgen
data_Tb(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96976351
_cell_length_b 5.96976351
_cell_length_c 5.96976351
_cell_angle_alpha 139.33517152
_cell_angle_beta 139.33517152
_cell_angle_gamma 58.86415102
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14858200
_cell_length_b 4.14858200
_cell_length_c 10.39859800
_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
],
[
2.086242042797482,
2.395394383638138,
-0.33970919333274857
],
[
1.2697008625995254,
1.4578530452262792,
3.426488717852244
],
[
2.784032861100253,
0.9633118572161044,
1.5433897620678323
],
[
0.5719100442967547,
2.8899355716483126,... | [
[
3.890094269502002,
0,
-1.441491993124083
],
[
-0.5341513641049948,
3.8532474288644174,
-1.4414919923564236
],
[
0,
0,
5.96976351
]
] | [
65,
32,
32,
45,
45
] | [
1,
1,
1
] | -0.889098 | 0 | 0 | 139 | 139 | [
"Ge",
"Rh",
"Tb"
] |
mp-1186372 | mp-1186372 | Pa2BiTe | # generated using pymatgen
data_Pa2BiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32765927
_cell_length_b 5.32765927
_cell_length_c 5.32765927
_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_Pa2BiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53444800
_cell_length_b 7.53444800
_cell_length_c 7.53444800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.613888270527657,
3.2625116837271797,
7.991488904999999
],
[
1.5379627568425522,
1.087503894575726,
2.6638296349999995
],
[
3.075925513685104,
2.175007789151453,
5.327659269999999
],
[
0,
0,
0
]
] | [
[
4.613888270527658,
0,
2.6638296349999995
],
[
1.5379627568425518,
4.350015578302906,
2.6638296349999995
],
[
0,
0,
5.32765927
]
] | [
91,
91,
83,
52
] | [
1,
1,
1
] | -0.460375 | 0 | 0 | 225 | 225 | [
"Bi",
"Pa",
"Te"
] |
mp-505821 | mp-505821 | NaV2O5 | # generated using pymatgen
data_NaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65155127
_cell_length_b 5.10106801
_cell_length_c 11.46721959
_cell_angle_alpha 90.00649333
_cell_angle_beta 89.99646723
_cell_angle_gamma 90.00526555
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65155127
_cell_length_b 5.10106801
_cell_length_c 11.46721959
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6519502512707387,
4.421294538858624,
11.335568220921454
],
[
1.8264086689011316,
0.689873531397317,
5.598017240846595
],
[
1.825535445395593,
1.995706119513805,
9.734976103910835
],
[
3.6515209930276873,
3.048199268678227,
7.465764937058108
],
[
... | [
[
3.651551263058827,
0,
0.000225149057777293
],
[
0.0004687585471951258,
5.101067955703647,
0.00057810397470908
],
[
0,
0,
11.46721959
]
] | [
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.405101 | 1.3471 | 0.012244 | 31 | 31 | [
"Na",
"O",
"V"
] |
mp-2605 | mp-2605 | CaO | # generated using pymatgen
data_CaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42187780
_cell_length_b 3.42187780
_cell_length_c 3.42187780
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaO... | # generated using pymatgen
data_CaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83926599
_cell_length_b 4.83926599
_cell_length_c 4.83926599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaO... | [
[
0,
0,
0
],
[
1.9756220689640045,
1.3969757620262437,
3.4218777999999994
]
] | [
[
2.9634331034460066,
0,
1.7109388999999995
],
[
0.9878110344820014,
2.793951524052489,
1.7109389000000002
],
[
0,
0,
3.4218777999999994
]
] | [
20,
8
] | [
1,
1,
1
] | -3.306016 | 3.6919 | 0 | 225 | 225 | [
"Ca",
"O"
] |
mp-984703 | mp-984703 | CeGe5 | # generated using pymatgen
data_CeGe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15152531
_cell_length_b 6.15152531
_cell_length_c 6.15152531
_cell_angle_alpha 142.02190227
_cell_angle_beta 119.77950059
_cell_angle_gamma 73.44656089
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeGe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00325800
_cell_length_b 6.17201600
_cell_length_c 9.86129801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
1.7424599512605647,
2.408409200608248,
7.239435663276008
],
[
2.187658172096419,
4.594457183156332,
5.9456829041649195
],
[
2.663221024777194,
0.6373252755553384,
4.563690065752309
],
[
3.1084192456130495,
2.8233732581034223,
... | [
[
3.7854038454571515,
0,
1.3026098264001393
],
[
1.065475351416463,
5.23178245871167,
3.055237833591917
],
[
0,
0,
6.151525309925173
]
] | [
58,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.29707 | 0 | 0.008901 | 71 | 71 | [
"Ce",
"Ge"
] |
mp-1189869 | mp-1189869 | Sc7CoBr12 | # generated using pymatgen
data_Sc7CoBr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72847158
_cell_length_b 8.72847158
_cell_length_c 8.72847193
_cell_angle_alpha 107.03203134
_cell_angle_beta 107.03203134
_cell_angle_gamma 107.03203676
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sc7CoBr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.03578590
_cell_length_b 14.03578590
_cell_length_c 9.72965100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.1302098958054625,
5.3257888035143495,
4.419192972622769
],
[
5.022728027764619,
6.875505414705608,
1.308422377239641
],
[
2.4745783692467045,
7.419633166170297,
3.6107963985616305
],
[
-0.24165967946807396,
2.27015378610357,
-0.803969383564729
],
[... | [
[
8.345650901747046,
0,
-2.5566241704709802
],
[
-3.4571006854096553,
7.595942589617919,
-2.5566241704709802
],
[
0,
0,
8.72847193
]
] | [
21,
21,
21,
21,
21,
21,
21,
27,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.813602 | 0.2235 | 0 | 148 | 148 | [
"Br",
"Co",
"Sc"
] |
mp-1206351 | mp-1206351 | Pr(Sn3Ru2)2 | # generated using pymatgen
data_Pr(Sn3Ru2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97599538
_cell_length_b 6.97599538
_cell_length_c 6.97599538
_cell_angle_alpha 89.65717463
_cell_angle_beta 120.19812731
_cell_angle_gamma 120.19812731
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Pr(Sn3Ru2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95509400
_cell_length_b 6.95509400
_cell_length_c 9.89501800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.557016600173188,
5.01539893681331,
-3.2461475018683923
],
[
2.1363851105109157,
3.012306327543858,
-0.8050886478808815
],
[
-0.22335319004844645,
2.677796559046957,
2.0673582160511477
],
[
2.601010503497281,
0.6747039497775059,... | [
[
6.029291714661491,
0,
-3.467127619411742
],
[
-1.993762202595022,
5.690102886590816,
-3.467127619411745
],
[
0,
0,
6.97599538
]
] | [
59,
50,
50,
50,
50,
50,
50,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.336933 | 0 | 0 | 121 | 121 | [
"Pr",
"Ru",
"Sn"
] |
mp-5928 | mp-5928 | Al2CdS4 | # generated using pymatgen
data_Al2CdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49583876
_cell_length_b 6.49583876
_cell_length_c 6.49583876
_cell_angle_alpha 128.54579355
_cell_angle_beta 128.54579355
_cell_angle_gamma 75.74251720
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Al2CdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63949600
_cell_length_b 5.63949600
_cell_length_c 10.25552800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.38543064008851613,
3.706221449190983,
0.7998971689104373
],
[
0,
0,
0
],
[
1.9504413642340648,
2.470814299460655,
-2.4480222108306755
],
[
0.4158312682588789,
0.421733409517741,
4.295337847894839
],
[
2.438522641815821,
3.1941550688849603,
... | [
[
5.0804628125251625,
0,
-2.448022210312902
],
[
-1.1795800840570325,
4.941628598921311,
-2.4480222113484498
],
[
0,
0,
6.49583876
]
] | [
13,
13,
48,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.255046 | 2.7413 | 0 | 82 | 82 | [
"Al",
"Cd",
"S"
] |
mp-8387 | mp-8387 | Tl6TeO6 | # generated using pymatgen
data_Tl6TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73049190
_cell_length_b 6.73049190
_cell_length_c 6.73049245
_cell_angle_alpha 92.78943776
_cell_angle_beta 92.78943776
_cell_angle_gamma 92.78943751
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl6TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74721021
_cell_length_b 9.74721021
_cell_length_c 11.07571166
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5779662568151211,
3.734040971541932,
0.6027443595843222
],
[
3.694426785521264,
0.8689494767093814,
1.5467637549929594
],
[
0.7795833598812056,
1.7669156315846914,
3.6147754100394747
],
[
4.800659574209228,
2.979674476382273,
5.472660655874057
],
[... | [
[
6.722517112603137,
0,
-0.32754371727081066
],
[
-0.3438912815787874,
6.713715447924206,
-0.32754371727081066
],
[
0,
0,
6.73049245
]
] | [
81,
81,
81,
81,
81,
81,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.105731 | 1.6597 | 0 | 148 | 148 | [
"O",
"Te",
"Tl"
] |
mp-1186515 | mp-1186515 | PrCuO3 | # generated using pymatgen
data_PrCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84648400
_cell_length_b 3.84648400
_cell_length_c 3.84648400
_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_PrCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84648400
_cell_length_b 3.84648400
_cell_length_c 3.84648400
_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
],
[
1.9232419999999997,
1.923242,
1.9232420000000001
],
[
1.9232419999999997,
1.923242,
2.3552921592857537e-16
],
[
1.923242,
0,
1.9232420000000001
],
[
-1.1776460796428768e-16,
1.923242,
1.9232420000000001
]
] | [
[
3.846484,
0,
2.3552921592857537e-16
],
[
-2.3552921592857537e-16,
3.846484,
2.3552921592857537e-16
],
[
0,
0,
3.846484
]
] | [
59,
29,
8,
8,
8
] | [
1,
1,
1
] | -2.315498 | 0 | 0.024693 | 221 | 221 | [
"Cu",
"O",
"Pr"
] |
mp-1080558 | mp-1080558 | Nd(GeIr)2 | # generated using pymatgen
data_Nd(GeIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27976900
_cell_length_b 4.27976900
_cell_length_c 10.20894000
_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_Nd(GeIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27976900
_cell_length_b 4.27976900
_cell_length_c 10.20894000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.310301351735017e-16,
2.1398845,
2.62802617056
],
[
2.1398845,
0,
7.58091382944
],
[
0,
0,
5.10447
],
[
2.1398845,
2.1398845,
5.10447
],
[
-1.310301351735017e-16,
2.1398845,
8.86699525488
],
[
2.1398845,
0,
1.34194474512... | [
[
4.279769,
0,
2.620602703470034e-16
],
[
-2.620602703470034e-16,
4.279769,
2.620602703470034e-16
],
[
0,
0,
10.20894
]
] | [
60,
60,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.780109 | 0 | 0 | 129 | 129 | [
"Ge",
"Ir",
"Nd"
] |
mp-1223668 | mp-1223668 | KMnSn3O8 | # generated using pymatgen
data_KMnSn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55467700
_cell_length_b 7.55467700
_cell_length_c 10.45240758
_cell_angle_alpha 47.09960005
_cell_angle_beta 47.09960005
_cell_angle_gamma 24.81945962
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KMnSn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.75633601
_cell_length_b 3.24701800
_cell_length_c 10.45240758
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.18769252
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.581283589782984,
0.03747822550441886,
0.3687577992015519
],
[
1.2878294288341825,
3.585692337118064,
1.7236066471515055
],
[
3.434840022384111,
3.773135107864279,
7.1498465974027825
],
[
2.3664346588673495,
1.402740631158013,
4.413180734642911
],
[... | [
[
3.1734325611261553,
0,
0.687351205975475
],
[
1.5673952874842136,
7.377603445751782,
0.43287871780986725
],
[
0,
0,
7.669387795289504
]
] | [
19,
25,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.06526 | 0.1202 | 0.017034 | 8 | 8 | [
"K",
"Mn",
"O",
"Sn"
] |
mp-862297 | mp-862297 | LiAlRh2 | # generated using pymatgen
data_LiAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20101048
_cell_length_b 4.20101048
_cell_length_c 4.20101048
_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_LiAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94112600
_cell_length_b 5.94112600
_cell_length_c 5.94112600
_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
],
[
2.4254545314964395,
1.7150553466807716,
4.201010480000001
],
[
3.638181797244658,
2.5725830200211584,
6.30151572
],
[
1.2127272657482207,
0.8575276733403856,
2.1005052400000017
]
] | [
[
3.638181797244658,
0,
2.1005052400000004
],
[
1.2127272657482187,
3.4301106933615455,
2.1005052400000004
],
[
0,
0,
4.20101048
]
] | [
3,
13,
45,
45
] | [
1,
1,
1
] | -0.669521 | 0 | 0 | 225 | 225 | [
"Li",
"Al",
"Rh"
] |
mp-677072 | mp-677072 | Ca(InTe2)2 | # generated using pymatgen
data_Ca(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85504168
_cell_length_b 6.85504168
_cell_length_c 6.85504168
_cell_angle_alpha 105.64616605
_cell_angle_beta 105.64616605
_cell_angle_gamma 117.42637328
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ca(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28470400
_cell_length_b 8.28470400
_cell_length_c 7.11995400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.4021237371028359,
2.6999097630803828,
-1.8487759569646482
],
[
4.702639753177595,
2.6999097630803828,
0.654356904679966
],
[
-0.496268541869088,
5.3998195261607655,
0.654356904426089
],
[
0.7716899226443279,
3.0273116205905626,
1.5787430342286088
],
... | [
[
6.6010320321495195,
0,
-1.8487759567107704
],
[
-3.7967845579438477,
5.3998195261607655,
-1.848775957218527
],
[
0,
0,
6.85504168
]
] | [
20,
49,
49,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.865455 | 1.1735 | 0.063909 | 97 | 97 | [
"Ca",
"In",
"Te"
] |
mp-1112009 | mp-1112009 | Cs2NaMoBr6 | # generated using pymatgen
data_Cs2NaMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91176686
_cell_length_b 7.91176686
_cell_length_c 7.91176686
_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_Cs2NaMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.18892800
_cell_length_b 11.18892800
_cell_length_c 11.18892800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2839303631932806,
1.614982647571825,
3.9558834300000014
],
[
6.85179108957984,
4.844947942715469,
11.867650289999998
],
[
4.56786072638656,
3.229965295143647,
7.911766859999999
],
[
0,
0,
0
],
[
3.3547922247229853,
4.945503222283882,
5.... | [
[
6.851791089579841,
0,
3.955883429999999
],
[
2.283930363193279,
6.459930590287291,
3.9558834299999988
],
[
0,
0,
7.911766859999999
]
] | [
55,
55,
11,
42,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.591312 | 1.4759 | 0.028753 | 225 | 225 | [
"Br",
"Cs",
"Mo",
"Na"
] |
mp-764721 | mp-764721 | LiVOF3 | # generated using pymatgen
data_LiVOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02492835
_cell_length_b 7.02492835
_cell_length_c 4.72606182
_cell_angle_alpha 70.86729880
_cell_angle_beta 70.86729880
_cell_angle_gamma 39.33884358
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiVOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.23005199
_cell_length_b 4.72908000
_cell_length_c 4.72606182
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.36911470
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0926430046450304,
1.1191280189415689,
-1.1776441657722627
],
[
-0.4137140619886802,
3.310474419765462,
-1.1925332583329262
],
[
3.478675417084649,
0.14323435241855814,
3.053213507036786
],
[
0.7377281231130816,
1.846024130049317,
1.7061229803910545
]... | [
[
4.465003620661585,
0,
-1.5490006436217683
],
[
-0.5522188271103671,
4.418767620501561,
-1.5917740722691027
],
[
0,
0,
7.02492835
]
] | [
3,
3,
23,
23,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.959107 | 1.9093 | 0.024287 | 5 | 5 | [
"F",
"Li",
"O",
"V"
] |
mp-1102044 | mp-1102044 | LaCo5 | # generated using pymatgen
data_LaCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05352200
_cell_length_b 6.42409048
_cell_length_c 6.42409048
_cell_angle_alpha 76.14859279
_cell_angle_beta 66.83839607
_cell_angle_gamma 66.83839607
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05352200
_cell_length_b 7.92325201
_cell_length_c 8.76126401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0.14820925250571756,
0,
0.0634050348300964
],
[
1.097826996679369,
2.9382889947524666,
4.003554290483604
],
[
3.7973026979266136,
1.8806048584674002,
3.8863280588718556
],
[
2.8772684517457776,
3.995973131037533,
6.03689502571737
],
[
2.112338036... | [
[
4.646203721299025,
0,
1.9876809564593374
],
[
2.090324554996889,
5.876577989504933,
1.5379573736842733
],
[
0,
0,
6.42409048
]
] | [
57,
57,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.017946 | 0 | 0.032896 | 44 | 44 | [
"Co",
"La"
] |
mp-27126 | mp-27126 | Na2Mn3Cl8 | # generated using pymatgen
data_Na2Mn3Cl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88146632
_cell_length_b 7.88146632
_cell_length_c 7.88146574
_cell_angle_alpha 56.83161528
_cell_angle_beta 56.83161528
_cell_angle_gamma 56.83161857
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2Mn3Cl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50105767
_cell_length_b 7.50105767
_cell_length_c 19.75499890
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.4171072152481996,
0.9792495280832388,
5.262308151241416
],
[
7.513208915754729,
5.19177815621735,
9.75816621652501
],
[
4.4651580655014635,
3.085513842150294,
3.569504313883211
],
[
5.631661101563838,
6.171027684300588,
5.354256470824817
],
[
1... | [
[
6.597310058878181,
0,
3.5695043138832117
],
[
2.3330060721247468,
6.171027684300588,
3.569504313883211
],
[
0,
0,
7.88146574
]
] | [
11,
11,
25,
25,
25,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.688164 | 1.9366 | 0 | 166 | 166 | [
"Cl",
"Mn",
"Na"
] |
mp-9657 | mp-9657 | LiAsO3 | # generated using pymatgen
data_LiAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59387119
_cell_length_b 5.59387119
_cell_length_c 5.59387077
_cell_angle_alpha 51.93151081
_cell_angle_beta 51.93151081
_cell_angle_gamma 51.93150381
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89837222
_cell_length_b 4.89837222
_cell_length_c 14.47896359
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8109987341069633,
0.5426948568397435,
3.928551746179817
],
[
5.272647664510999,
3.5282900565918855,
5.954665124589058
],
[
2.059435978860152,
1.3781098128948748,
6.958859582851079
],
[
4.024210419757809,
2.692875100536754,
2.9243572879177955
],
[
... | [
[
4.403910759916781,
0,
2.1446730503844376
],
[
1.6797356387011813,
4.070984913431629,
2.1446730503844376
],
[
0,
0,
5.59387077
]
] | [
3,
3,
33,
33,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.986835 | 3.4579 | 0 | 148 | 148 | [
"As",
"Li",
"O"
] |
mp-867908 | mp-867908 | LaBiAu2 | # generated using pymatgen
data_LaBiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22988620
_cell_length_b 5.22988620
_cell_length_c 5.22988620
_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_LaBiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39617599
_cell_length_b 7.39617599
_cell_length_c 7.39617599
_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
],
[
3.019476205401108,
2.135092100470548,
5.229886199999998
],
[
1.5097381027005539,
1.0675460502352736,
2.6149430999999987
],
[
4.529214308101663,
3.202638150705823,
7.844829299999999
]
] | [
[
4.529214308101664,
0,
2.6149430999999996
],
[
1.5097381027005534,
4.270184200941098,
2.614943099999999
],
[
0,
0,
5.229886199999999
]
] | [
57,
83,
79,
79
] | [
1,
1,
1
] | -0.679364 | 0 | 0.037692 | 225 | 225 | [
"La",
"Bi",
"Au"
] |
mp-31171 | mp-31171 | Zn2AgAu | # generated using pymatgen
data_Zn2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51216575
_cell_length_b 4.51216575
_cell_length_c 4.51216575
_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_Zn2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38116600
_cell_length_b 6.38116600
_cell_length_c 6.38116600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.302550055195355,
0.9210419768635478,
2.2560828749999993
],
[
3.9076501655860647,
2.7631259305906424,
6.768248625
],
[
0,
0,
0
],
[
2.6051001103907105,
1.8420839537270948,
4.51216575
]
] | [
[
3.907650165586065,
0,
2.2560828749999997
],
[
1.3025500551953544,
3.6841679074541895,
2.2560828749999997
],
[
0,
0,
4.51216575
]
] | [
30,
30,
47,
79
] | [
1,
1,
1
] | -0.155986 | 0 | 0 | 225 | 225 | [
"Zn",
"Ag",
"Au"
] |
mp-9381 | mp-9381 | Zr6FeTe2 | # generated using pymatgen
data_Zr6FeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84791633
_cell_length_b 7.84791633
_cell_length_c 3.60393500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000275
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr6FeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84791633
_cell_length_b 7.84791633
_cell_length_c 3.60393500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8019675000000006,
1.6305946237906057,
6.906492137190619
],
[
2.602084694824991e-15,
6.796494720218261,
0.765274191295619
],
[
1.801967500000002,
5.165900096427657,
2.9825341418731015
],
[
1.8019675,
5.578612701746007e-17,
1.88284854214461
],
[
... | [
[
3.603935,
0,
2.2067737310425582e-16
],
[
2.602084694824991e-15,
6.796494720218261,
-3.92395783879167
],
[
0,
0,
7.84791633
]
] | [
40,
40,
40,
40,
40,
40,
26,
52,
52
] | [
1,
1,
1
] | -0.622622 | 0 | 0 | 189 | 189 | [
"Zr",
"Fe",
"Te"
] |
mp-1189134 | mp-1189134 | KNaW(OF2)2 | # generated using pymatgen
data_KNaW(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16968900
_cell_length_b 6.16968900
_cell_length_c 8.39346200
_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_KNaW(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16968900
_cell_length_b 6.16968900
_cell_length_c 8.39346200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.0848445,
3.0848445,
3.777844942792317e-16
],
[
0,
0,
0
],
[
-1.8889224713961586e-16,
3.0848445,
6.096028761746
],
[
3.0848445,
0,
2.297433238254
],
[
-1.8889224713961586e-16,
3.0848445,
2.023923885522
],
[
3.0848445,
0,
... | [
[
6.169689,
0,
3.777844942792317e-16
],
[
-3.777844942792317e-16,
6.169689,
3.777844942792317e-16
],
[
0,
0,
8.393462
]
] | [
19,
19,
11,
11,
74,
74,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.656932 | 3.1664 | 0.062428 | 129 | 129 | [
"F",
"K",
"Na",
"O",
"W"
] |
mp-1219596 | mp-1219596 | Rb5Bi4 | # generated using pymatgen
data_Rb5Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29745008
_cell_length_b 7.29745008
_cell_length_c 12.10316998
_cell_angle_alpha 70.21749089
_cell_angle_beta 70.21749089
_cell_angle_gamma 47.71984471
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb5Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.34757800
_cell_length_b 5.90366600
_cell_length_c 12.10316998
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.72046890
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.077792270059104,
2.0128047656032892,
11.715553161126985
],
[
5.190879445505644,
4.568350883262039,
3.514683284010228
],
[
6.4031147157717525,
5.4481710404940795,
10.640227364655834
],
[
1.8655337617981387,
0.9627257835727638,
4.590099266903519
],
[... | [
[
5.716936440668134,
0,
1.4730614259991195
],
[
2.5394574844399864,
6.550179848362422,
1.9746081405991842
],
[
0,
0,
11.830216858664333
]
] | [
37,
37,
37,
37,
37,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.335694 | 0 | 0.000792 | 8 | 8 | [
"Bi",
"Rb"
] |
mp-640024 | mp-640024 | HfInNi2 | # generated using pymatgen
data_HfInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38114028
_cell_length_b 4.38114028
_cell_length_c 4.38114028
_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_HfInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19586800
_cell_length_b 6.19586800
_cell_length_c 6.19586800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.529452520015512,
1.788593029592371,
4.381140280000002
],
[
0,
0,
0
],
[
1.2647262600077567,
0.8942965147961859,
2.190570140000002
],
[
3.7941787800232687,
2.682889544388556,
6.571710420000001
]
] | [
[
3.7941787800232687,
0,
2.1905701400000006
],
[
1.2647262600077565,
3.5771860591847404,
2.1905701400000006
],
[
0,
0,
4.38114028
]
] | [
72,
49,
28,
28
] | [
1,
1,
1
] | -0.394807 | 0 | 0.034664 | 225 | 225 | [
"Hf",
"In",
"Ni"
] |
mp-1177965 | mp-1177965 | Li2Mn3F8 | # generated using pymatgen
data_Li2Mn3F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38303100
_cell_length_b 5.80088178
_cell_length_c 6.12272542
_cell_angle_alpha 108.31619177
_cell_angle_beta 89.79731708
_cell_angle_gamma 116.77367434
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Mn3F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38303100
_cell_length_b 5.80088178
_cell_length_c 6.12272542
_cell_angle_alpha 108.31619177
_cell_angle_beta 89.79731708
_cell_angle_gamma 116.77367434
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.378014265517511,
4.388790054030859,
6.237698419484999
],
[
2.611658580875598,
0.4622079398554847,
1.72705881176712
],
[
0,
0,
0
],
[
5.349873777651866,
2.2437321021122503,
3.027692355903
],
[
2.639799068741243,
2.607265891774093,
4.9370... | [
[
5.382997318961612,
0,
0.019042347888064227
],
[
2.6066755274314968,
4.8509979938863435,
1.822989463364054
],
[
0,
0,
6.12272542
]
] | [
3,
3,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.004576 | 3.1398 | 0.024555 | 2 | 2 | [
"F",
"Li",
"Mn"
] |
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