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-615314 | mp-615314 | ScCoC2 | # generated using pymatgen
data_ScCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36717300
_cell_length_b 3.36717300
_cell_length_c 7.16759600
_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_ScCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36717300
_cell_length_b 3.36717300
_cell_length_c 7.16759600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6835865,
0,
4.690481989996
],
[
-1.0308994091563477e-16,
1.6835865,
2.477114010004
],
[
1.6835865,
1.6835865,
2.0617988183126955e-16
],
[
0,
0,
0
],
[
-1.0308994091563477e-16,
1.6835865,
6.09005545534
],
[
1.6835865,
0,
... | [
[
3.367173,
0,
2.0617988183126955e-16
],
[
-2.0617988183126955e-16,
3.367173,
2.0617988183126955e-16
],
[
0,
0,
7.167596
]
] | [
21,
21,
27,
27,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.323104 | 0 | 0 | 129 | 129 | [
"Sc",
"Co",
"C"
] |
mp-1222955 | mp-1222955 | LaPrCr2O6 | # generated using pymatgen
data_LaPrCr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56844900
_cell_length_b 5.59880700
_cell_length_c 7.88302900
_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_LaPrCr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56844900
_cell_length_b 5.59880700
_cell_length_c 7.88302900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3487396007389998,
2.6148164320169998,
3.9415145000000003
],
[
4.219709399261,
5.414219932017,
3.9415145000000003
],
[
1.447100683875,
3.0239604511560003,
2.7377353539039234e-16
],
[
4.121348316125,
0.224556951156,
2.66109948748665e-16
],
[
4.17... | [
[
5.568449,
0,
3.40969162203264e-16
],
[
-3.4282805357968976e-16,
5.598807,
3.4282805357968976e-16
],
[
0,
0,
7.883029
]
] | [
57,
57,
59,
59,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.156239 | 2.4396 | 0.004358 | 26 | 26 | [
"Cr",
"La",
"O",
"Pr"
] |
mp-1095546 | mp-1095546 | ReO2 | # generated using pymatgen
data_ReO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88113300
_cell_length_b 5.60349000
_cell_length_c 5.66217033
_cell_angle_alpha 60.03119458
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re... | # generated using pymatgen
data_ReO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60349000
_cell_length_b 4.88113300
_cell_length_c 5.66217033
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.96880542
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
2.4630050684009994,
2.373643909680015,
2.7110605138667205
],
[
0.022438568401,
0.06489438099134645,
4.362908287616058
],
[
2.418127931599,
2.5034326716627073,
0.16544724132023786
],
[
4.858694431599,
4.812182200351376,
-1.4864005324290994
],
[
1.... | [
[
4.881133,
0,
2.988831952331259e-16
],
[
-2.98634811226894e-16,
4.877076581342722,
-2.759207168702341
],
[
0,
0,
5.635714923889299
]
] | [
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.822039 | 0 | 0.076082 | 14 | 14 | [
"O",
"Re"
] |
mp-1113346 | mp-1113346 | CsRb2TiF6 | # generated using pymatgen
data_CsRb2TiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77853349
_cell_length_b 6.77853349
_cell_length_c 6.77853349
_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_CsRb2TiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58629399
_cell_length_b 9.58629399
_cell_length_c 9.58629399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.913588135162394,
2.7673247091445425,
6.778533489999999
],
[
1.956794067581197,
1.3836623545722713,
3.3892667450000014
],
[
5.87038220274359,
4.150987063716814,
10.167800235
],
[
0,
0,
0
],
[
2.770139435359457,
4.384405368283737,
4.79802... | [
[
5.870382202743591,
0,
3.3892667449999996
],
[
1.9567940675811966,
5.534649418289085,
3.3892667450000005
],
[
0,
0,
6.778533489999999
]
] | [
55,
37,
37,
22,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.225005 | 0 | 0.03892 | 225 | 225 | [
"Cs",
"F",
"Rb",
"Ti"
] |
mp-20794 | mp-20794 | Sr2NiWO6 | # generated using pymatgen
data_Sr2NiWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63022902
_cell_length_b 5.67620982
_cell_length_c 9.77837690
_cell_angle_alpha 89.46068933
_cell_angle_beta 73.27293434
_cell_angle_gamma 60.27566187
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr2NiWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63015376
_cell_length_b 5.63015376
_cell_length_c 8.09308003
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4435993133328657,
1.825025470225368,
1.6480023866094915
],
[
3.9054362523955337,
4.257314218372113,
6.563061673589835
],
[
5.871074684265956,
3.0407051777091945,
9.80386390675848
],
[
4.409196723493262,
0.6086353824056913,
4.889273423520914
],
[
... | [
[
5.391995130709506,
0,
1.620452815744767
],
[
2.9227140923726753,
4.8656187387035725,
0.05342793732944537
],
[
0,
0,
9.7783769
]
] | [
38,
38,
38,
38,
28,
28,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.598097 | 3.009 | 0 | 87 | 87 | [
"Ni",
"O",
"Sr",
"W"
] |
mp-1216723 | mp-1216723 | U4B3C5 | # generated using pymatgen
data_U4B3C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22825100
_cell_length_b 3.65721300
_cell_length_c 11.84226900
_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_U4B3C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22825100
_cell_length_b 3.65721300
_cell_length_c 11.84226900
_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,
1.654507086528
],
[
-1.1196985485625224e-16,
1.8286065,
7.507738016082
],
[
1.6141254999999999,
1.8286065,
4.32337556652
],
[
1.6141255,
0,
10.207147707825001
],
[
-1.1196985485625224e-16,
1.8286065,
11.435854170189
],
[
1.6... | [
[
3.228251,
0,
1.9767336269971212e-16
],
[
-2.2393970971250447e-16,
3.657213,
2.2393970971250447e-16
],
[
0,
0,
11.842269
]
] | [
92,
92,
92,
92,
5,
5,
5,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.359822 | 0 | 0.003151 | 25 | 25 | [
"B",
"C",
"U"
] |
mp-1103033 | mp-1103033 | SrMgPt | # generated using pymatgen
data_SrMgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46795600
_cell_length_b 7.62237700
_cell_length_c 8.64063000
_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_SrMgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46795600
_cell_length_b 7.62237700
_cell_length_c 8.64063000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.116989,
0.203380263114,
2.7840801110399997
],
[
1.1169889999999998,
4.014568763114,
1.5362348889600004
],
[
3.3509669999999994,
7.418996736886,
5.85654988896
],
[
3.350967,
3.607808236886,
7.1043951110400005
],
[
1.116989,
1.054654948851000... | [
[
4.467956,
0,
2.735834007065606e-16
],
[
-4.667359797472203e-16,
7.622377,
4.667359797472203e-16
],
[
0,
0,
8.64063
]
] | [
38,
38,
38,
38,
12,
12,
12,
12,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.757474 | 0 | 0 | 62 | 62 | [
"Mg",
"Pt",
"Sr"
] |
mp-1183190 | mp-1183190 | AcZn2In | # generated using pymatgen
data_AcZn2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18096573
_cell_length_b 5.18096573
_cell_length_c 5.18096573
_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_AcZn2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32699200
_cell_length_b 7.32699200
_cell_length_c 7.32699200
_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
],
[
1.4956159794388628,
1.05756020111218,
2.5904828649999994
],
[
4.486847938316588,
3.1726806033365405,
7.771448594999999
],
[
2.991231958877725,
2.1151204022243597,
5.180965729999998
]
] | [
[
4.486847938316589,
0,
2.5904828649999994
],
[
1.4956159794388622,
4.23024080444872,
2.5904828649999994
],
[
0,
0,
5.18096573
]
] | [
89,
30,
30,
49
] | [
1,
1,
1
] | -0.278075 | 0 | 0.024937 | 225 | 225 | [
"Ac",
"In",
"Zn"
] |
mp-21234 | mp-21234 | EuZnSi | # generated using pymatgen
data_EuZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27166217
_cell_length_b 4.27166217
_cell_length_c 8.43529800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000257
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27166217
_cell_length_b 4.27166217
_cell_length_c 8.43529800
_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,
4.217649
],
[
0,
0,
0
],
[
2.1358310020324947,
1.233122667835424,
6.3264735000000005
],
[
-2.3209811865265684e-16,
2.466245335670848,
2.1088245000000003
],
[
-2.3209811865265684e-16,
2.466245335670848,
6.3264735000000005
],
[
... | [
[
4.27166200406499,
0,
1.2100633620817562e-15
],
[
-2.1358310020324955,
3.699368003506271,
2.6156387017646685e-16
],
[
0,
0,
8.435298
]
] | [
63,
63,
30,
30,
14,
14
] | [
1,
1,
1
] | -0.469544 | 0 | 0 | 194 | 194 | [
"Eu",
"Si",
"Zn"
] |
mp-6782 | mp-6782 | Li2ZrTeO6 | # generated using pymatgen
data_Li2ZrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57863145
_cell_length_b 5.57863145
_cell_length_c 5.57863095
_cell_angle_alpha 56.09073901
_cell_angle_beta 56.09073901
_cell_angle_gamma 56.09073071
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2ZrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24581624
_cell_length_b 5.24581624
_cell_length_c 14.05469233
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.7384455478269971,
1.1951652458773385,
2.3153274112200837
],
[
4.951073805358621,
3.4038174789741276,
7.442040252785836
],
[
0.00541377899551159,
0.003721923020473048,
5.568468535550892
],
[
3.1203739422910357,
2.1452282440649886,
5.299886993479017
],... | [
[
4.629829657826516,
0,
2.4664281618708106
],
[
1.6579508247653427,
4.3227909645447715,
2.4664281618708106
],
[
0,
0,
5.57863095
]
] | [
3,
3,
40,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.496665 | 2.8763 | 0.012302 | 146 | 146 | [
"Li",
"O",
"Te",
"Zr"
] |
mvc-14096 | mvc-14096 | Cu3(GeO3)4 | # generated using pymatgen
data_Cu3(GeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27032703
_cell_length_b 6.27032703
_cell_length_c 6.27032703
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Cu3(GeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24035000
_cell_length_b 7.24035000
_cell_length_c 7.24035000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.4779302546767816,
2.5598502905759166,
2.0901090102316724
],
[
1.4779302546767807,
2.5598502905759166,
4.1802180197683265
],
[
-5.6001198019366835e-16,
5.119700581151832,
0
],
[
1.4779302546767807,
2.5598502905759166,
1.0450545047683275
],
[
-1... | [
[
5.911721018707125,
0,
-2.0901090109266898
],
[
-2.9558605093535633,
5.119700581151833,
-2.0901090095366555
],
[
0,
0,
6.27032703
]
] | [
29,
29,
29,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.550684 | 0 | 0.079638 | 204 | 204 | [
"Cu",
"Ge",
"O"
] |
mp-753371 | mp-753371 | LiCuS | # generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57352667
_cell_length_b 7.57352667
_cell_length_c 7.57352667
_cell_angle_alpha 95.67815663
_cell_angle_beta 95.67815663
_cell_angle_gamma 143.33295239
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.16693200
_cell_length_b 10.16693200
_cell_length_c 4.76447400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.300729455076354,
4.715421260603983,
6.724057032180946
],
[
3.7445443657572683,
4.715421260603983,
3.846780330921692
],
[
3.039410999861688,
2.473685297294001,
5.974729358903212
],
[
1.4832259105426024,
2.4736852972940016,
3.097452657643958
],
[
... | [
[
4.5226369106713555,
0,
1.4986553466356662
],
[
2.261318454947601,
7.1891065578979845,
0.7493276731892377
],
[
0,
0,
7.57352667
]
] | [
3,
3,
3,
3,
29,
29,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.860485 | 1.8164 | 0.04857 | 139 | 139 | [
"Li",
"Cu",
"S"
] |
mp-30755 | mp-30755 | La2Sn5Rh3 | # generated using pymatgen
data_La2Sn5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12301869
_cell_length_b 9.12301869
_cell_length_c 9.12301869
_cell_angle_alpha 138.43801534
_cell_angle_beta 106.10652901
_cell_angle_gamma 88.52948155
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La2Sn5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47363600
_cell_length_b 10.96718800
_cell_length_c 13.06639600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.4401715142356943,
5.270150698583397,
2.6927966251618005
],
[
6.113903464545246,
3.1301959828698966,
11.25799308513657
],
[
4.444715106823797,
7.687182449237953,
6.533538899868917
],
[
4.109359871957143,
0.7131642322153406,
7.4172508104294534
],
[
... | [
[
6.05248344893371,
0,
2.2968254523858285
],
[
2.50159152984723,
8.400346681453293,
2.5309455678229327
],
[
0,
0,
9.12301869008961
]
] | [
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.733309 | 0 | 0 | 72 | 72 | [
"La",
"Rh",
"Sn"
] |
mp-1025137 | mp-1025137 | NpNi5 | # generated using pymatgen
data_NpNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82910559
_cell_length_b 4.82910559
_cell_length_c 3.94692500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999438
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NpNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82910559
_cell_length_b 4.82910559
_cell_length_c 3.94692500
_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
],
[
1.9734625000000008,
2.0910641776674392,
1.207276192392741
],
[
1.9734625,
5.228002462885947e-17,
2.414552795
],
[
1.9734625000000008,
2.0910641776674392,
3.621828987392741
],
[
3.9469250000000007,
2.7880855702232528,
-2.73476... | [
[
3.946925,
0,
2.416794533862333e-16
],
[
1.601156571612996e-15,
4.1821283553348785,
-2.4145532052145184
],
[
0,
0,
4.82910559
]
] | [
93,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.128474 | 0 | 0 | 191 | 191 | [
"Ni",
"Np"
] |
mp-1306224 | mp-1306224 | Mn2O3 | # generated using pymatgen
data_Mn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03850852
_cell_length_b 5.47976854
_cell_length_c 5.62722781
_cell_angle_alpha 60.90147919
_cell_angle_beta 87.36407988
_cell_angle_gamma 57.03680818
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45482228
_cell_length_b 5.47976854
_cell_length_c 5.44528467
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.46946041
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0219020130366863,
1.5033149552108547,
6.6670507157493235
],
[
0.9114487262696662,
0.6649778969990855,
3.6399347827906263
],
[
4.915013948679971,
3.712631162544384,
6.090972518801776
],
[
3.800773139086052,
2.881943269010721,
3.0660553357476106
],
[... | [
[
4.55746652691498,
0,
2.1444981414666207
],
[
1.2658093485230795,
4.3809648786405075,
2.1427649267762723
],
[
0,
0,
5.445284666173558
]
] | [
25,
25,
25,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.963602 | 0.3511 | 0.050317 | 15 | 15 | [
"Mn",
"O"
] |
mp-21080 | mp-21080 | La(NiSn)2 | # generated using pymatgen
data_La(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13246904
_cell_length_b 6.13246904
_cell_length_c 6.13246904
_cell_angle_alpha 137.13742762
_cell_angle_beta 137.13742762
_cell_angle_gamma 62.22667058
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48142600
_cell_length_b 4.48142600
_cell_length_c 10.50058799
_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
],
[
0.5608361333385004,
3.0913134589648195,
1.4287880989532658
],
[
2.967988202680845,
1.0304378196549397,
1.4287880993785578
],
[
2.2514852046374147,
2.629788603043929,
-0.3965774467228615
],
[
1.2773391313819304,
1.4919626755758297... | [
[
4.171564237352017,
0,
-1.6374464204087968
],
[
-0.642739901332672,
4.121751278619759,
-1.6374464212593802
],
[
0,
0,
6.132469040000001
]
] | [
57,
28,
28,
50,
50
] | [
1,
1,
1
] | -0.516585 | 0 | 0.048904 | 139 | 139 | [
"La",
"Ni",
"Sn"
] |
mp-1185999 | mp-1185999 | MgPb2 | # generated using pymatgen
data_MgPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51567983
_cell_length_b 3.51567983
_cell_length_c 16.03381500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999688
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51567983
_cell_length_b 3.51567983
_cell_length_c 16.03381500
_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,
10.571174398575002
],
[
0,
0,
5.462640601425
],
[
1.7578399978975907,
1.0148893321638697,
2.968676881065
],
[
0,
0,
0
],
[
1.7578399978975907,
1.0148893321638697,
13.065138118935
],
[
1.7578399978975907,
1.01488933216386... | [
[
3.5156799957951823,
0,
9.959110883930245e-16
],
[
-1.7578399978975916,
3.0446679964916084,
2.1527330253182052e-16
],
[
0,
0,
16.033815
]
] | [
12,
12,
82,
82,
82,
82
] | [
1,
1,
1
] | 0.008314 | 0 | 0.036527 | 187 | 187 | [
"Mg",
"Pb"
] |
mp-866280 | mp-866280 | CaSmRh2 | # generated using pymatgen
data_CaSmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89590694
_cell_length_b 4.89590694
_cell_length_c 4.89590694
_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_CaSmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92385799
_cell_length_b 6.92385799
_cell_length_c 6.92385799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.826653189736356,
1.9987456385251636,
4.89590694
],
[
0,
0,
0
],
[
4.239979784604534,
2.9981184577877444,
7.343860409999999
],
[
1.4133265948681784,
0.9993728192625823,
2.4479534700000007
]
] | [
[
4.239979784604535,
0,
2.4479534699999994
],
[
1.4133265948681775,
3.9974912770503255,
2.4479534699999994
],
[
0,
0,
4.89590694
]
] | [
20,
62,
45,
45
] | [
1,
1,
1
] | -0.551135 | 0 | 0.005023 | 225 | 225 | [
"Ca",
"Rh",
"Sm"
] |
mp-1113034 | mp-1113034 | Cs2KSbBr6 | # generated using pymatgen
data_Cs2KSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46800817
_cell_length_b 8.46800817
_cell_length_c 8.46800817
_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_Cs2KSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.97557200
_cell_length_b 11.97557200
_cell_length_c 11.97557200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4445033982247244,
1.7285249295182628,
4.234004084999999
],
[
7.333510194674174,
5.1855747885547885,
12.702012254999998
],
[
4.889006796449449,
3.4570498590365246,
8.468008169999997
],
[
0,
0,
0
],
[
3.594754694245776,
5.287398735102851,
... | [
[
7.333510194674175,
0,
4.234004084999999
],
[
2.4445033982247235,
6.914099718073051,
4.234004084999999
],
[
0,
0,
8.46800817
]
] | [
55,
55,
19,
51,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.666671 | 2.967 | 0.026241 | 225 | 225 | [
"Br",
"Cs",
"K",
"Sb"
] |
mp-1025296 | mp-1025296 | SnPPd5 | # generated using pymatgen
data_SnPPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00109700
_cell_length_b 4.00109700
_cell_length_c 7.03906900
_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_SnPPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00109700
_cell_length_b 4.00109700
_cell_length_c 7.03906900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0005485,
2.0005485,
2.449965317064039e-16
],
[
0,
0,
3.5195345
],
[
-1.2249826585320194e-16,
2.0005485,
2.108447532915
],
[
-1.2249826585320194e-16,
2.0005485,
4.9306214670849995
],
[
2.0005485,
0,
2.108447532915
],
[
2.0005485,... | [
[
4.001097,
0,
2.449965317064039e-16
],
[
-2.449965317064039e-16,
4.001097,
2.449965317064039e-16
],
[
0,
0,
7.039069
]
] | [
50,
15,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.543686 | 0 | 0 | 123 | 123 | [
"Sn",
"P",
"Pd"
] |
mp-626417 | mp-626417 | CsH3O2 | # generated using pymatgen
data_CsH3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63087534
_cell_length_b 4.63087534
_cell_length_c 4.42664500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 122.76161882
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsH3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43624800
_cell_length_b 8.13017400
_cell_length_c 4.42664500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.4266450000000015,
3.8784436945832614,
2.4770280248840577
],
[
2.2133225000000007,
2.161318070361876,
-0.6698948038211466
],
[
2.2133225000000007,
1.7628400926359873,
1.4491582638542646
],
[
2.2133225,
0.26468751202590574,
2.26662863894364
],
[
... | [
[
4.426645,
0,
2.7105383151058175e-16
],
[
1.4909360495803045e-15,
3.8942387268594034,
-2.124900249770934
],
[
0,
0,
4.63087534
]
] | [
55,
1,
1,
1,
8,
8
] | [
1,
1,
1
] | -1.445242 | 4.1021 | 0 | 38 | 38 | [
"Cs",
"H",
"O"
] |
mp-12978 | mp-12978 | SnO2 | # generated using pymatgen
data_SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79297800
_cell_length_b 5.31340700
_cell_length_c 5.83085000
_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_SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79297800
_cell_length_b 5.31340700
_cell_length_c 5.83085000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | [
[
2.3964889999999994,
3.98505525,
3.8780750116000005
],
[
-8.133808593896425e-17,
1.32835175,
4.8681999884
],
[
2.396489,
1.32835175,
1.9527749884
],
[
-2.4401425781689274e-16,
3.98505525,
0.9626500116000002
],
[
3.4996647813699995,
0.415726277... | [
[
4.792978,
0,
2.934852583041841e-16
],
[
-3.25352343755857e-16,
5.313407,
3.25352343755857e-16
],
[
0,
0,
5.83085
]
] | [
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.089336 | 0.9778 | 0.018145 | 60 | 60 | [
"O",
"Sn"
] |
mp-755744 | mp-755744 | Co3OF5 | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09443500
_cell_length_b 4.76363000
_cell_length_c 14.18754930
_cell_angle_alpha 87.72227283
_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 4.76363000
_cell_length_b 3.09443500
_cell_length_c 14.18754930
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.27772717
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-2.8691159657594256e-16,
4.685621956889147,
4.470296159562393
],
[
-4.5461580567609066e-18,
0.07424439536242047,
9.52793043814504
],
[
1.5472174999999997,
2.498339611504393,
2.3866565709532868
],
[
1.5472174999999997,
2.379933176... | [
[
3.094435,
0,
1.89479495895977e-16
],
[
-2.9145775463270347e-16,
4.759866352251567,
-0.189322702292567
],
[
0,
0,
14.1875493
]
] | [
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.077343 | 0.4055 | 0.062479 | 10 | 10 | [
"Co",
"F",
"O"
] |
mp-10094 | mp-10094 | Tm5(ReO6)2 | # generated using pymatgen
data_Tm5(ReO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75568361
_cell_length_b 6.75568361
_cell_length_c 7.44928657
_cell_angle_alpha 73.76627813
_cell_angle_beta 73.76627813
_cell_angle_gamma 49.20303478
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tm5(ReO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.28487400
_cell_length_b 5.62484800
_cell_length_c 7.44928657
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.90661560
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-8.56569046171377e-16,
2.311478904835603,
1.9310768370206128
],
[
2.812423999350245,
3.5334117438497668,
3.6296161845387296
],
[
2.8124239993502456,
3.674717820172384,
0.13516134359872836
],
[
-1.4261924040050886e-15,
2.1701728285129844,
5.42553167796061... | [
[
5.624847998700496,
0,
3.4442260486494786e-16
],
[
-2.8124239993502513,
5.84489064868537,
-1.8885935484406573
],
[
0,
0,
7.44928657
]
] | [
69,
69,
69,
69,
69,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.395668 | 0 | 0 | 12 | 12 | [
"O",
"Re",
"Tm"
] |
mp-1186840 | mp-1186840 | Pu3Au | # generated using pymatgen
data_Pu3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59494061
_cell_length_b 6.59107596
_cell_length_c 5.32638302
_cell_angle_alpha 90.00614247
_cell_angle_beta 90.00407475
_cell_angle_gamma 120.06856439
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pu3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59300828
_cell_length_b 6.59300828
_cell_length_c 5.32638302
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.331523082558773,
0.9838078585071921,
1.701516730225118
],
[
1.331072183404179,
3.7405051339902,
3.2892424644091935
],
[
1.331421939733423,
0.9834026305541249,
4.88607151081092
],
[
3.994020690074342,
4.723473999411466,
8.174479830291657
],
[
3.... | [
[
5.326382989391417,
0,
-0.000571021951777803
],
[
-0.0008232598373500129,
5.707435958689541,
3.2867733483846524
],
[
0,
0,
6.591075960000001
]
] | [
94,
94,
94,
94,
94,
94,
79,
79
] | [
1,
1,
1
] | -0.089709 | 0 | 0.033153 | 194 | 194 | [
"Au",
"Pu"
] |
mp-30852 | mp-30852 | TiPt8 | # generated using pymatgen
data_TiPt8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27729166
_cell_length_b 6.27729166
_cell_length_c 6.27729166
_cell_angle_alpha 95.65311838
_cell_angle_beta 95.65311838
_cell_angle_gamma 143.41648177
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiPt8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42886000
_cell_length_b 8.42886000
_cell_length_c 3.94033000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
2.4762586929692665,
3.607070348712245e-16,
5.063454659423629
],
[
1.2649689133322404,
1.9528091584671276e-16,
2.4505328046727217
],
[
3.741227605835643,
4.030413091385957,
1.2366958039423555
],
[
2.4859933667385845,
3.99939670983... | [
[
3.7412276063015075,
0,
1.2366958040963503
],
[
1.8706138024618422,
5.960104063969106,
0.6183479018204504
],
[
0,
0,
6.27729166
]
] | [
22,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.434667 | 0 | 0 | 139 | 139 | [
"Ti",
"Pt"
] |
mp-1017629 | mp-1017629 | MgNiH3 | # generated using pymatgen
data_MgNiH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32856400
_cell_length_b 3.32856400
_cell_length_c 3.32856400
_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_MgNiH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32856400
_cell_length_b 3.32856400
_cell_length_c 3.32856400
_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
],
[
1.664282,
1.664282,
1.6642820000000003
],
[
1.664282,
1.664282,
2.0381576241785554e-16
],
[
1.664282,
0,
1.664282
],
[
-1.0190788120892777e-16,
1.664282,
1.664282
]
] | [
[
3.328564,
0,
2.0381576241785554e-16
],
[
-2.0381576241785554e-16,
3.328564,
2.0381576241785554e-16
],
[
0,
0,
3.328564
]
] | [
12,
28,
1,
1,
1
] | [
1,
1,
1
] | -0.25935 | 0 | 0.004985 | 221 | 221 | [
"Mg",
"Ni",
"H"
] |
mp-1276430 | mp-1276430 | FeNiO3 | # generated using pymatgen
data_FeNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05171770
_cell_length_b 5.43156931
_cell_length_c 5.05173500
_cell_angle_alpha 62.28753419
_cell_angle_beta 59.99917527
_cell_angle_gamma 89.99929357
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05169919
_cell_length_b 5.05169919
_cell_length_c 13.74620499
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.191426731521217,
3.5529991642580234,
6.4114844171532575
],
[
0.9205598622363756,
0.630018349421891,
3.679091870765627
],
[
2.150319197084836,
1.4716811756904356,
6.769449225203845
],
[
3.961452660628775,
2.711140401761701,
3.3215847511013195
],
[
... | [
[
4.472253302920317,
0,
2.3492130842074763
],
[
1.6190679062096796,
4.168855910153123,
2.3491620593806517
],
[
0,
0,
5.431564480349896
]
] | [
26,
26,
28,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.280439 | 0 | 0.077534 | 146 | 146 | [
"Fe",
"Ni",
"O"
] |
mp-2583 | mp-2583 | TiRh | # generated using pymatgen
data_TiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98185400
_cell_length_b 2.98185400
_cell_length_c 3.38393200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98185400
_cell_length_b 2.98185400
_cell_length_c 3.38393200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
1.490927,
1.490927,
1.6919660000000003
],
[
0,
0,
0
]
] | [
[
2.981854,
0,
1.8258589783123658e-16
],
[
-1.8258589783123658e-16,
2.981854,
1.8258589783123658e-16
],
[
0,
0,
3.383932
]
] | [
22,
45
] | [
1,
1,
1
] | -0.741372 | 0 | 0 | 123 | 123 | [
"Ti",
"Rh"
] |
mp-16358 | mp-16358 | ZnNi2Ge | # generated using pymatgen
data_ZnNi2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10890841
_cell_length_b 4.10890841
_cell_length_c 4.10890841
_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_ZnNi2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81087400
_cell_length_b 5.81087400
_cell_length_c 5.81087400
_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
],
[
3.558419064883525,
2.5161822510826344,
6.1633626150000005
],
[
1.1861396882945086,
0.8387274170275447,
2.0544542050000008
],
[
2.372279376589016,
1.6774548340550899,
4.10890841
]
] | [
[
3.5584190648835254,
0,
2.0544542050000003
],
[
1.1861396882945086,
3.354909668110179,
2.0544542050000003
],
[
0,
0,
4.10890841
]
] | [
30,
28,
28,
32
] | [
1,
1,
1
] | -0.236882 | 0 | 0.04309 | 225 | 225 | [
"Zn",
"Ni",
"Ge"
] |
mp-568971 | mp-568971 | Ag2Se | # generated using pymatgen
data_Ag2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97040300
_cell_length_b 7.14682900
_cell_length_c 7.77430800
_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_Ag2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97040300
_cell_length_b 7.14682900
_cell_length_c 7.77430800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
1.2426007499999998,
1.8435173937209999,
7.570512290088001
],
[
3.7278022499999994,
5.303311606279,
0.20379570991200058
],
[
1.2426007499999998,
4.387066687992,
1.6396482030480004
],
[
3.7278022499999994,
5.416931893721,
4.0909497099120005
],
[
3.... | [
[
4.970403,
0,
3.043494062211201e-16
],
[
-4.3761706294517397e-16,
7.146829,
4.3761706294517397e-16
],
[
0,
0,
7.774308
]
] | [
47,
47,
47,
47,
47,
47,
47,
47,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.217757 | 0.9933 | 0.006764 | 62 | 62 | [
"Ag",
"Se"
] |
mp-1215580 | mp-1215580 | Zn5SeS4 | # generated using pymatgen
data_Zn5SeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.02683245
_cell_length_b 14.02683245
_cell_length_c 14.02683245
_cell_angle_alpha 164.05017147
_cell_angle_beta 164.05017147
_cell_angle_gamma 22.63051990
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Zn5SeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89215200
_cell_length_b 3.89215200
_cell_length_c 27.50837000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1468047534891932,
1.1695377176821506,
8.18594370313919
],
[
2.6320555745374348,
2.6842304761044056,
4.760898147682904
],
[
0.3748289347972893,
0.38225912090988245,
2.6755457275728447
],
[
1.8894301640133138,
1.9268840968932783,
13.486837150411048
],
... | [
[
3.8545106383391294,
0,
-0.5399952995064294
],
[
-0.07565031031250208,
3.8537681937865575,
-0.5399952996714726
],
[
0,
0,
14.02683245
]
] | [
30,
30,
30,
30,
30,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.025506 | 1.8575 | 0.015306 | 119 | 119 | [
"S",
"Se",
"Zn"
] |
mp-2849 | mp-2849 | US2 | # generated using pymatgen
data_US2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24970191
_cell_length_b 7.24970191
_cell_length_c 3.93395500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999919
_symmetry_Int_Tables_number 1
_chemical_formula_structural US... | # generated using pymatgen
data_US2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24970191
_cell_length_b 7.24970191
_cell_length_c 3.93395500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US... | [
[
1.966977500000001,
2.09280869172323,
3.624850925413613
],
[
1.9669775000000016,
4.185617383446459,
-5.917277041505383e-8
],
[
0,
0,
0
],
[
2.403738554992145e-15,
6.27842607516969,
0.6665375048462445
],
[
1.4228690002420507e-15,
3.716451530935... | [
[
3.933955,
0,
2.408852699369863e-16
],
[
2.403738554992145e-15,
6.27842607516969,
-3.6248510437591563
],
[
0,
0,
7.24970191
]
] | [
92,
92,
92,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.705372 | 0 | 0 | 189 | 189 | [
"U",
"S"
] |
mvc-4111 | mvc-4111 | Ca2VSbO6 | # generated using pymatgen
data_Ca2VSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75325500
_cell_length_b 5.51331800
_cell_length_c 5.68072715
_cell_angle_alpha 89.95019536
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2VSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51331800
_cell_length_b 7.75325500
_cell_length_c 5.68072715
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.04980464
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.656134368027664,
3.202650739022743,
5.81494125
],
[
2.8621216315495857,
2.4780742647868315,
1.9383137500000003
],
[
0.021600854867619677,
0.2469865617156327,
5.81494125
],
[
5.49665514470963,
5.433738442093941,
1.9383137500000005
],
[
2.7615969... | [
[
5.513317999999999,
0,
3.375933620690743e-16
],
[
0.004937999577250073,
5.680725003809575,
3.4784421605384833e-16
],
[
0,
0,
7.753255
]
] | [
20,
20,
20,
20,
23,
23,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.732772 | 0 | 0.012776 | 11 | 11 | [
"Ca",
"O",
"Sb",
"V"
] |
mp-1212668 | mp-1212668 | GaAg(SO4)2 | # generated using pymatgen
data_GaAg(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80046705
_cell_length_b 4.80046705
_cell_length_c 7.45669988
_cell_angle_alpha 87.84630564
_cell_angle_beta 87.84630564
_cell_angle_gamma 65.45927206
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_GaAg(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07660562
_cell_length_b 5.19099000
_cell_length_c 7.45669988
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.56041854
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0,
0,
3.72834994
],
[
4.317501883690927,
2.777714701355779,
1.7961514985088038
],
[
2.4680250826823062,
1.587832441110803,
6.021353467168129
],
[
4.783409736256045,
3.0774618992518183,
3.137084823020713
],
[
2.0021172... | [
[
4.797076069927714,
0,
0.18040254283846588
],
[
1.988450896445519,
4.365547142466581,
0.18040254283846588
],
[
0,
0,
7.45669988
]
] | [
31,
47,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.825963 | 3.1128 | 0.003705 | 12 | 12 | [
"Ag",
"Ga",
"O",
"S"
] |
mp-1227440 | mp-1227440 | Bi2Sb2(TeSe)3 | # generated using pymatgen
data_Bi2Sb2(TeSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.52863898
_cell_length_b 20.52863898
_cell_length_c 20.52863863
_cell_angle_alpha 11.89831786
_cell_angle_beta 11.89831786
_cell_angle_gamma 11.89831749
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Bi2Sb2(TeSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25542005
_cell_length_b 4.25542005
_cell_length_c 61.14326882
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
1.2558997512788448,
0.7303433604536061,
8.476687781538946
],
[
4.4035215524523625,
2.5607798115837657,
19.328542038102864
],
[
1.91038940240843,
1.1109487158582505,
2.1960295536762544
],
[
5.089715971727983,
2.959822440255324,
12.74363635181939
],
[
... | [
[
4.232501531058482,
0,
0.4410566659914151
],
[
2.093270245884078,
3.678625951100329,
0.44105666599141496
],
[
0,
0,
20.52863863
]
] | [
83,
83,
51,
51,
52,
52,
52,
34,
34,
34
] | [
1,
1,
1
] | -0.531776 | 0.3249 | 0.003715 | 160 | 160 | [
"Bi",
"Sb",
"Se",
"Te"
] |
mp-756376 | mp-756376 | Li3Nb4ZnO12 | # generated using pymatgen
data_Li3Nb4ZnO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24293800
_cell_length_b 5.60835221
_cell_length_c 7.67989706
_cell_angle_alpha 95.30269072
_cell_angle_beta 90.07455268
_cell_angle_gamma 90.07808208
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3Nb4ZnO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24293800
_cell_length_b 5.60835221
_cell_length_c 7.67989706
_cell_angle_alpha 95.30269072
_cell_angle_beta 90.07455268
_cell_angle_gamma 90.07808208
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.6224426153804963,
0.3172465987128637,
1.664788042424924
],
[
2.6281403147420646,
0.3128070450079405,
5.522312940540306
],
[
5.245543728412173,
3.1288410895904457,
1.4031605231578776
],
[
2.638782200697654,
2.7549189807501944,
-0.16674532789453286
],
... | [
[
5.242933561605307,
0,
0.0068220551670221015
],
[
0.008317425733648583,
5.58434428292315,
-0.5183090406548675
],
[
0,
0,
7.67989706
]
] | [
3,
3,
3,
41,
41,
41,
41,
30,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.760018 | 0 | 0.038267 | 1 | 1 | [
"Li",
"Nb",
"O",
"Zn"
] |
mp-1246058 | mp-1246058 | Ca4ReN4 | # generated using pymatgen
data_Ca4ReN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09507489
_cell_length_b 6.03998802
_cell_length_c 8.95382858
_cell_angle_alpha 65.78163583
_cell_angle_beta 77.15044155
_cell_angle_gamma 69.40070623
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca4ReN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03998802
_cell_length_b 6.09507489
_cell_length_c 8.50192763
_cell_angle_alpha 89.09832562
_cell_angle_beta 106.16510919
_cell_angle_gamma 110.59929377
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.215592916322753,
4.304296041345299,
8.56480354817612
],
[
1.7904962695635822,
1.3771779269722333,
1.7146100128879314
],
[
2.95917175104145,
4.154918727770294,
0.5535623033395943
],
[
5.046917434844886,
1.5265552405472378,
9.72585125772446
],
[
... | [
[
5.801187441255303,
0,
1.6815705614589216
],
[
2.2049017446310324,
5.681473968317532,
0.0959153718741998
],
[
0,
0,
8.501927627730932
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.914823 | 0 | 0.031072 | 2 | 2 | [
"Ca",
"N",
"Re"
] |
mp-1025386 | mp-1025386 | HgPPt5 | # generated using pymatgen
data_HgPPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98331700
_cell_length_b 3.98331700
_cell_length_c 7.21908500
_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_HgPPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98331700
_cell_length_b 3.98331700
_cell_length_c 7.21908500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9916584999999998,
1.9916585,
2.4390782070196186e-16
],
[
0,
0,
3.6095425
],
[
0,
0,
0
],
[
1.9916585,
0,
5.0339618186049995
],
[
-1.2195391035098093e-16,
1.9916585,
5.0339618186049995
],
[
1.9916585,
0,
2.185123181395
... | [
[
3.983317,
0,
2.4390782070196186e-16
],
[
-2.4390782070196186e-16,
3.983317,
2.4390782070196186e-16
],
[
0,
0,
7.219085
]
] | [
80,
15,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.194435 | 0 | 0.010983 | 123 | 123 | [
"Hg",
"P",
"Pt"
] |
mp-28954 | mp-28954 | Tl2PdSe2 | # generated using pymatgen
data_Tl2PdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74679100
_cell_length_b 6.21106400
_cell_length_c 11.59350600
_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_Tl2PdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74679100
_cell_length_b 6.21106400
_cell_length_c 11.59350600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.3219325585317914e-16,
3.792003637536,
1.7762178672480002
],
[
-1.481247264917887e-16,
2.419060362464,
9.817288132752
],
[
-4.203426468069522e-17,
0.686471637536,
4.020535132751999
],
[
-3.382837176642726e-16,
5.524592362464,
7.572970867248
],
[
... | [
[
3.746791,
0,
2.294247802612055e-16
],
[
-3.8031798234496783e-16,
6.211064,
3.8031798234496783e-16
],
[
0,
0,
11.593506
]
] | [
81,
81,
81,
81,
46,
46,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.558723 | 0 | 0 | 55 | 55 | [
"Tl",
"Pd",
"Se"
] |
mp-12324 | mp-12324 | CsVP2S7 | # generated using pymatgen
data_CsVP2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54141808
_cell_length_b 6.54141808
_cell_length_c 7.17018885
_cell_angle_alpha 85.08386592
_cell_angle_beta 85.08386592
_cell_angle_gamma 96.61383900
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsVP2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70192000
_cell_length_b 9.76919599
_cell_length_c 7.17018885
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.40263696
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.7420727634460995,
0.6848261963217033,
-0.5605830674969281
],
[
2.8452637977013175,
3.243654860759338,
3.024511357503072
],
[
2.180667609771062,
0.3548986438085622,
3.9010982731332993
],
[
5.629901857870684,
4.259721515974129,
2.1479244418728443
],
... | [
[
6.517353536657852,
0,
-0.5605830674969281
],
[
-0.8044213102237595,
6.467519113032795,
-0.5605830674969281
],
[
0,
0,
7.17018885
]
] | [
55,
23,
15,
15,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.926913 | 0 | 0 | 5 | 5 | [
"Cs",
"P",
"S",
"V"
] |
mp-1225054 | mp-1225054 | Fe4TeSe3 | # generated using pymatgen
data_Fe4TeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62618700
_cell_length_b 7.27582713
_cell_length_c 7.27582713
_cell_angle_alpha 60.89835219
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe4TeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37439800
_cell_length_b 12.54467600
_cell_length_c 3.62618700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8130934999999997,
4.7696828106786935,
2.799976632085645
],
[
1.8130934999999995,
1.6437470760796928,
0.8417158965604505
],
[
3.6261869999999994,
6.320911897904009,
3.69773825774827
],
[
3.626187,
3.2307996270028316,
1.8812132433037845
],
[
3.62... | [
[
3.626187,
0,
2.2203991513298715e-16
],
[
-3.892732045422371e-16,
6.357313877164653,
-3.5386749911306836
],
[
0,
0,
7.27582713
]
] | [
26,
26,
26,
26,
52,
34,
34,
34
] | [
1,
1,
1
] | -0.409988 | 0 | 0.057572 | 38 | 38 | [
"Fe",
"Se",
"Te"
] |
mp-11482 | mp-11482 | MoIr3 | # generated using pymatgen
data_MoIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54668465
_cell_length_b 5.54668465
_cell_length_c 4.42308300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000774
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54668465
_cell_length_b 5.54668465
_cell_length_c 4.42308300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3173122500000014,
3.202379626023029,
4.3260462578507984e-7
],
[
1.1057707500000007,
1.6011898130115145,
2.7733425413023136
],
[
3.3173122500000005,
0.7992082761276894,
4.16242085660194
],
[
1.1057707500000016,
4.004361162906854,
1.3890734178965498
],... | [
[
4.423083,
0,
2.708357219156536e-16
],
[
1.839079559740974e-15,
4.803569439034543,
-2.773341676093061
],
[
0,
0,
5.54668465
]
] | [
42,
42,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.341538 | 0 | 0 | 194 | 194 | [
"Mo",
"Ir"
] |
mp-1228081 | mp-1228081 | BaHgPb | # generated using pymatgen
data_BaHgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74149774
_cell_length_b 6.74149774
_cell_length_c 8.59456253
_cell_angle_alpha 50.62009803
_cell_angle_beta 50.62009803
_cell_angle_gamma 47.82835287
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaHgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.32553000
_cell_length_b 5.46557200
_cell_length_c 8.59456253
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.95078376
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.221586084495664,
4.828833086027563,
3.9707433606597062
],
[
3.199007549093977,
1.330785621833351,
6.287234456900753
],
[
5.67263223978745,
3.7565235440321794,
7.450668013203168
],
[
1.7479613938021916,
2.4030951638287332,
2.807309804357292
],
[
... | [
[
5.00007298868234,
0,
2.207203525178706
],
[
2.4205206449073016,
6.159618707860914,
1.2837324330920798
],
[
0,
0,
6.767041859289674
]
] | [
56,
56,
80,
80,
82,
82
] | [
1,
1,
1
] | -0.50036 | 0 | 0 | 12 | 12 | [
"Ba",
"Hg",
"Pb"
] |
mp-13683 | mp-13683 | HfGe2 | # generated using pymatgen
data_HfGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72109571
_cell_length_b 7.72109571
_cell_length_c 3.79449700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.20995079
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83901800
_cell_length_b 14.95738001
_cell_length_c 3.79449700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8458727500000003,
3.3312251110156357,
5.257848344133111
],
[
0.9486242500000001,
0.38726597237031246,
1.5088453112468616
],
[
2.8458727500000003,
2.0859247581361817,
0.4059746124035499
],
[
0.9486242500000002,
1.632566325249767,
6.360719042976424
],
... | [
[
3.794497,
0,
2.323459302712117e-16
],
[
5.979789733813558e-16,
3.718491083385949,
-0.9544020546200273
],
[
0,
0,
7.721095710000001
]
] | [
72,
72,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.471527 | 0 | 0 | 63 | 63 | [
"Hf",
"Ge"
] |
mp-1095029 | mp-1095029 | Dy(BIr)2 | # generated using pymatgen
data_Dy(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20728154
_cell_length_b 6.20596620
_cell_length_c 5.47611031
_cell_angle_alpha 75.90121884
_cell_angle_beta 56.62949380
_cell_angle_gamma 47.46928737
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75445800
_cell_length_b 9.31865600
_cell_length_c 10.99737601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.223655782113201,
2.2364461675225877,
4.87201650474581
],
[
3.2674051529903054,
1.1182230837612945,
1.7690334046386618
],
[
-1.392531437551614,
3.6678745912607504,
4.872016504882968
],
[
-2.2914051108532987,
4.159686995068308,
1.7690334049300929
],
... | [
[
5.311154523867411,
0,
-1.3339496954684835
],
[
-2.8638429596410084,
4.472892335045176,
-1.333949695039896
],
[
0,
0,
6.2059662
]
] | [
66,
66,
5,
5,
5,
5,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.742674 | 0 | 0 | 70 | 70 | [
"B",
"Dy",
"Ir"
] |
mp-5544 | mp-5544 | U(Al2Cr)4 | # generated using pymatgen
data_U(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75254880
_cell_length_b 6.75254880
_cell_length_c 6.75254880
_cell_angle_alpha 97.87261603
_cell_angle_beta 97.87261603
_cell_angle_gamma 136.55691129
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_U(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87146600
_cell_length_b 8.87146600
_cell_length_c 4.99818400
_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
],
[
3.84958583794884,
2.144563182226967,
3.842093622797524
],
[
5.436974792831962,
2.144563182226967,
6.610072022286833
],
[
6.171225995617633,
4.128510583749864,
4.766997834058094
],
[
3.1153346350482347,
4.128510583749863,
5.68... | [
[
4.643280315452522,
0,
1.849808422566927
],
[
2.321640157544553,
6.2730737659768305,
0.9249042112110748
],
[
0,
0,
6.7525488
]
] | [
92,
13,
13,
13,
13,
13,
13,
13,
13,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.117593 | 0 | 0.031307 | 139 | 139 | [
"Al",
"Cr",
"U"
] |
mp-1188762 | mp-1188762 | TaNiP2 | # generated using pymatgen
data_TaNiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34778300
_cell_length_b 5.41713700
_cell_length_c 12.15044900
_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_TaNiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34778300
_cell_length_b 5.41713700
_cell_length_c 12.15044900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.83694575,
0.082860527552,
10.079368516603001
],
[
0.8369457499999998,
2.791429027552,
8.146304983397
],
[
2.51083725,
5.334276472448001,
2.0710804833970005
],
[
2.5108372500000002,
2.625707972448,
4.004144016603
],
[
0.83694575,
0.117703552... | [
[
3.347783,
0,
2.049925867594962e-16
],
[
-3.3170397437963478e-16,
5.417137,
3.3170397437963478e-16
],
[
0,
0,
12.150449
]
] | [
73,
73,
73,
73,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.695591 | 0 | 0 | 62 | 62 | [
"Ni",
"P",
"Ta"
] |
mp-1222968 | mp-1222968 | LaSm3Cr4O12 | # generated using pymatgen
data_LaSm3Cr4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79154000
_cell_length_b 5.45994500
_cell_length_c 5.61053127
_cell_angle_alpha 89.93809373
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LaSm3Cr4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45994500
_cell_length_b 7.79154000
_cell_length_c 5.61053127
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.06190627
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.678235285546272,
3.05333349285369,
3.8957700000000006
],
[
0.08044244248269587,
0.304191606838366,
3.89577
],
[
2.814087324914457,
2.4852226491257903,
7.79154
],
[
5.392277981824527,
5.309253862819717,
7.791540000000001
],
[
0.00677468116999708... | [
[
5.459945000000001,
0,
3.3432520838852986e-16
],
[
0.006061999662397268,
5.6105279951006315,
3.435459580660817e-16
],
[
0,
0,
7.79154
]
] | [
57,
62,
62,
62,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.176127 | 0 | 0.001333 | 6 | 6 | [
"Cr",
"La",
"O",
"Sm"
] |
mp-4448 | mp-4448 | Y3AlC | # generated using pymatgen
data_Y3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89527100
_cell_length_b 4.89527100
_cell_length_c 4.89527100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Y3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89527100
_cell_length_b 4.89527100
_cell_length_c 4.89527100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
-1.4987444902772158e-16,
2.4476355,
2.4476355
],
[
2.4476355,
2.4476355,
2.9974889805544317e-16
],
[
2.4476355,
0,
2.4476355
],
[
0,
0,
0
],
[
2.4476355,
2.4476355,
2.4476355000000005
]
] | [
[
4.895271,
0,
2.9974889805544317e-16
],
[
-2.9974889805544317e-16,
4.895271,
2.9974889805544317e-16
],
[
0,
0,
4.895271
]
] | [
39,
39,
39,
13,
6
] | [
1,
1,
1
] | -0.418434 | 0.0762 | 0 | 221 | 221 | [
"Y",
"Al",
"C"
] |
mp-13065 | mp-13065 | Ho2O3 | # generated using pymatgen
data_Ho2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65583390
_cell_length_b 3.65583390
_cell_length_c 5.85859000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999818
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65583390
_cell_length_b 3.65583390
_cell_length_c 5.85859000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.0930790436299844e-16,
2.11069666692297,
1.4652275004100004
],
[
1.8279170002846976,
1.0553483334614846,
4.39336249959
],
[
-2.0930790436299844e-16,
2.11069666692297,
3.781848733980001
],
[
1.8279170002846976,
1.0553483334614846,
2.076741266020001
],... | [
[
3.655834000569395,
0,
1.0356134866784967e-15
],
[
-1.8279170002846976,
3.1660450003844547,
2.2385526419246924e-16
],
[
0,
0,
5.85859
]
] | [
67,
67,
8,
8,
8
] | [
1,
1,
1
] | -3.965858 | 4.2423 | 0.067809 | 164 | 164 | [
"Ho",
"O"
] |
mp-1227366 | mp-1227366 | BeZn3S4 | # generated using pymatgen
data_BeZn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75161301
_cell_length_b 3.75161301
_cell_length_c 12.48649123
_cell_angle_alpha 81.35992244
_cell_angle_beta 98.64007756
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BeZn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75161301
_cell_length_b 3.75161301
_cell_length_c 36.89157542
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3835171410464824,
0.8110679068764348,
3.381486469103161
],
[
5.5047386108007705,
3.227085996904692,
1.2324769407661424
],
[
4.1414623915326345,
2.4278797352547796,
10.204274838333939
],
[
2.7792921315059274,
1.6293240031247942,
6.682303337990622
],
... | [
[
3.709038015816018,
0,
0.5635930926056897
],
[
1.8116996928645086,
3.2364652732666186,
0.5635928802026634
],
[
0,
0,
12.486491017596979
]
] | [
4,
30,
30,
30,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.082198 | 2.9164 | 0.042202 | 160 | 160 | [
"Be",
"S",
"Zn"
] |
mp-1189731 | mp-1189731 | PBr3O | # generated using pymatgen
data_PBr3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56422700
_cell_length_b 10.25191100
_cell_length_c 10.60044400
_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_PBr3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56422700
_cell_length_b 10.25191100
_cell_length_c 10.60044400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7569538365049995,
8.321199357103,
8.002285776044001
],
[
5.807273163495,
1.930711642897,
2.702063776044
],
[
4.039067336504999,
7.056667142897,
2.7020637760440005
],
[
2.5251596634949998,
3.1952438571029997,
8.002285776044001
],
[
2.08862543954... | [
[
6.564227,
0,
4.0194297922133166e-16
],
[
-6.27748499564677e-16,
10.251911,
6.27748499564677e-16
],
[
0,
0,
10.600444
]
] | [
15,
15,
15,
15,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.255036 | 3.2974 | 0.000386 | 33 | 33 | [
"Br",
"O",
"P"
] |
mp-1103090 | mp-1103090 | Pr3(NiGe)4 | # generated using pymatgen
data_Pr3(NiGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16747200
_cell_length_b 4.17389200
_cell_length_c 12.38237659
_cell_angle_alpha 80.29696253
_cell_angle_beta 80.31203108
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr3(NiGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16747200
_cell_length_b 4.17389200
_cell_length_c 24.05210599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.332765783764799,
3.4925052948394133,
7.806871141453035
],
[
2.655178092247213,
0.6199240490091004,
3.1707186920965102
],
[
0,
0,
0
],
[
0.9910281009473262,
1.0219592540930749,
5.8050801372354
],
[
2.9969157750646853,
3.090470089755439,
... | [
[
4.108038961203317,
0,
-0.7013121730153944
],
[
-0.1200950851913045,
4.112429343848514,
-0.7034745837843615
],
[
0,
0,
12.3823765903493
]
] | [
59,
59,
59,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.699181 | 0 | 0 | 71 | 71 | [
"Ge",
"Ni",
"Pr"
] |
mp-20909 | mp-20909 | La3In | # generated using pymatgen
data_La3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07676600
_cell_length_b 5.07676600
_cell_length_c 5.07676600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_La3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07676600
_cell_length_b 5.07676600
_cell_length_c 5.07676600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.538383,
2.538383,
3.108622615960056e-16
],
[
2.538383,
0,
2.538383
],
[
-1.554311307980028e-16,
2.538383,
2.538383
],
[
0,
0,
0
]
] | [
[
5.076766,
0,
3.108622615960056e-16
],
[
-3.108622615960056e-16,
5.076766,
3.108622615960056e-16
],
[
0,
0,
5.076766
]
] | [
57,
57,
57,
49
] | [
1,
1,
1
] | -0.294564 | 0 | 0 | 221 | 221 | [
"In",
"La"
] |
mp-16753 | mp-16753 | LuCuPb | # generated using pymatgen
data_LuCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57031261
_cell_length_b 4.57031261
_cell_length_c 7.25051800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000884
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57031261
_cell_length_b 4.57031261
_cell_length_c 7.25051800
_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,
0.021418030172000085
],
[
0,
0,
3.646677030172
],
[
-6.346197642706371e-17,
2.6386713331876175,
4.851241838102001
],
[
2.285155999665285,
1.3193356665938087,
1.225982838102002
],
[
2.285155999665285,
1.3193356665938087,
5.5898376057... | [
[
4.570311999330569,
0,
1.2946640203297323e-15
],
[
-2.285155999665284,
3.9580069997814267,
2.798509354469643e-16
],
[
0,
0,
7.250518
]
] | [
71,
71,
29,
29,
82,
82
] | [
1,
1,
1
] | -0.33229 | 0 | 0 | 186 | 186 | [
"Lu",
"Cu",
"Pb"
] |
mp-1215200 | mp-1215200 | ZrTi | # generated using pymatgen
data_ZrTi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10899419
_cell_length_b 3.10899419
_cell_length_c 4.92046700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000398
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrTi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10899419
_cell_length_b 3.10899419
_cell_length_c 4.92046700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
1.554497001485063,
0.8974893342496985,
2.4602335000000006
]
] | [
[
3.1089940029701246,
0,
8.807063228190769e-16
],
[
-1.554497001485062,
2.692468002749096,
1.9037098916756088e-16
],
[
0,
0,
4.920467
]
] | [
40,
22
] | [
1,
1,
1
] | 0.079636 | 0 | 0.079636 | 187 | 187 | [
"Ti",
"Zr"
] |
mp-1209373 | mp-1209373 | Rb3GdV2O8 | # generated using pymatgen
data_Rb3GdV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13734106
_cell_length_b 6.13734106
_cell_length_c 7.90922300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998988
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb3GdV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13734106
_cell_length_b 6.13734106
_cell_length_c 7.90922300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.6662773187514404e-15,
3.54339533242918,
5.460946748019
],
[
3.068670999395329,
1.7716976662145902,
2.4482762519810004
],
[
0,
0,
0
],
[
0,
0,
3.9546115
],
[
3.6662773187514404e-15,
3.54339533242918,
1.9916530805219999
],
[
3.068... | [
[
6.137341998790655,
0,
1.7385674911158527e-15
],
[
-3.0686709993953247,
5.31509299864377,
3.758037542202312e-16
],
[
0,
0,
7.909223
]
] | [
37,
37,
37,
64,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.700597 | 3.2957 | 0 | 164 | 164 | [
"Gd",
"O",
"Rb",
"V"
] |
mp-1217358 | mp-1217358 | Te3Au | # generated using pymatgen
data_Te3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13167100
_cell_length_b 3.13167100
_cell_length_c 12.68450200
_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_Te3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13167100
_cell_length_b 3.13167100
_cell_length_c 12.68450200
_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,
2.64325994927
],
[
0,
0,
6.342251
],
[
0,
0,
10.04124205073
],
[
0,
0,
0
]
] | [
[
3.131671,
0,
1.9175954330662952e-16
],
[
-1.9175954330662952e-16,
3.131671,
1.9175954330662952e-16
],
[
0,
0,
12.684502
]
] | [
52,
52,
52,
79
] | [
1,
1,
1
] | -0.302096 | 0 | 0 | 123 | 123 | [
"Au",
"Te"
] |
mp-755167 | mp-755167 | InCoO3 | # generated using pymatgen
data_InCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12414200
_cell_length_b 5.31383300
_cell_length_c 7.43516900
_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_InCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12414200
_cell_length_b 5.31383300
_cell_length_c 7.43516900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.11104015713999968,
4.975246188906,
1.8587922500000003
],
[
2.45103084286,
2.318329688906,
1.8587922500000003
],
[
2.6731111571399997,
2.995503311094,
5.5763767500000005
],
[
5.01310184286,
0.33858681109399996,
5.5763767500000005
],
[
-1.6268921... | [
[
5.124142,
0,
3.137632049338258e-16
],
[
-3.2537842873267884e-16,
5.313833,
3.2537842873267884e-16
],
[
0,
0,
7.435169
]
] | [
49,
49,
49,
49,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.539617 | 1.2726 | 0.078911 | 62 | 62 | [
"Co",
"In",
"O"
] |
mp-510456 | mp-510456 | Zr(MoO4)2 | # generated using pymatgen
data_Zr(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95986569
_cell_length_b 5.95986569
_cell_length_c 6.58136000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999655
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95986569
_cell_length_b 5.95986569
_cell_length_c 6.58136000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.9799330003937565,
1.7204650003222137,
4.766332795120001
],
[
-1.2567675049086445e-15,
3.4409300006444283,
1.815027204880001
],
[
-1.2567675049086445e-15,
3.4409300006444283,
3.541535117760001
],
[
2.9799330003937565,
1.72046500... | [
[
5.959866000787514,
0,
1.6882926326115682e-15
],
[
-2.9799330003937587,
5.161395000966642,
3.6493652203033165e-16
],
[
0,
0,
6.58136
]
] | [
40,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.466073 | 3.1226 | 0 | 164 | 164 | [
"Zr",
"Mo",
"O"
] |
mp-29828 | mp-29828 | K2Cu2Te5 | # generated using pymatgen
data_K2Cu2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95441065
_cell_length_b 6.95441065
_cell_length_c 12.18505900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.24080175
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K2Cu2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75346600
_cell_length_b 11.54725400
_cell_length_c 12.18505900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.6770942068687057,
5.124215110808595,
12.185059
],
[
4.999260242007978,
1.31279629017324,
12.185059
],
[
4.999260242007978,
1.31279629017324,
6.0925295
],
[
-0.6770942068687057,
5.124215110808595,
6.0925295
],
[
3.5423510121359425,
2.974961... | [
[
6.954410649999999,
0,
4.2583483712393815e-16
],
[
-2.632244614860726,
6.437011400981834,
4.258348371239382e-16
],
[
0,
0,
12.185059
]
] | [
19,
19,
19,
19,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.645499 | 0 | 0.01061 | 63 | 63 | [
"Cu",
"K",
"Te"
] |
mp-672702 | mp-672702 | UInNi4 | # generated using pymatgen
data_UInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95677752
_cell_length_b 4.95677752
_cell_length_c 4.95677752
_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_UInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00994199
_cell_length_b 7.00994199
_cell_length_c 7.00994199
_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
],
[
4.292695253227628,
3.0353939231245595,
7.435166280000001
],
[
2.8617996972819206,
3.5353880573335346,
4.956777520000001
],
[
2.1491335858331593,
1.5196638968244638,
3.7224036061382
],
[
2.1491335858331593,
1.5196638968244638,
... | [
[
4.292695253227628,
0,
2.4783887600000005
],
[
1.430898417742543,
4.047191897499413,
2.4783887600000005
],
[
0,
0,
4.95677752
]
] | [
92,
49,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.220687 | 0 | 0.011629 | 216 | 216 | [
"In",
"Ni",
"U"
] |
mp-1206921 | mp-1206921 | TiAsPd | # generated using pymatgen
data_TiAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59438841
_cell_length_b 6.59438841
_cell_length_c 3.82517100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000408
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59438841
_cell_length_b 6.59438841
_cell_length_c 3.82517100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
8.874995115190073e-16,
2.3180973917687586,
1.3383543732393386
],
[
3.8251710000000023,
5.710907650690326,
0.6204861953326328
],
[
3.8251710000000014,
3.3928102589215685,
4.635548654769034
],
[
1.9125855000000016,
3.8072717671268848,
2.711136690922855e-7
... | [
[
3.825171,
0,
2.34224171067064e-16
],
[
2.186460227389543e-15,
5.710907650690327,
-3.2971937983294968
],
[
0,
0,
6.594388409999999
]
] | [
22,
22,
22,
33,
33,
33,
46,
46,
46
] | [
1,
1,
1
] | -0.71718 | 0 | 0.020624 | 189 | 189 | [
"As",
"Pd",
"Ti"
] |
mp-567517 | mp-567517 | Er5(CoTe)2 | # generated using pymatgen
data_Er5(CoTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72046423
_cell_length_b 7.72046423
_cell_length_c 14.94901500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.66123904
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Er5(CoTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91027600
_cell_length_b 14.93760400
_cell_length_c 14.94901500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-4.566749147708192e-16,
5.877812736138736,
11.21176125
],
[
-2.8929919293900497e-16,
3.865478475477969,
5.512867853670003
],
[
-4.363508355406781e-17,
0.5745301251041779,
13.056544446075
],
[
1.9551380003970302,
6.894271875626127,
1.8924705539250033
],... | [
[
3.9102760007940613,
0,
1.1076910391519068e-15
],
[
-1.9551380003970311,
7.468802000730305,
4.727420903600567e-16
],
[
0,
0,
14.949015
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
27,
27,
27,
27,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.835472 | 0 | 0 | 63 | 63 | [
"Co",
"Er",
"Te"
] |
mp-23516 | mp-23516 | Cu2Cl2O | # generated using pymatgen
data_Cu2Cl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85116421
_cell_length_b 6.40079332
_cell_length_c 6.19251964
_cell_angle_alpha 65.89288702
_cell_angle_beta 58.51537853
_cell_angle_gamma 55.59173445
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu2Cl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04723600
_cell_length_b 9.41441400
_cell_length_c 9.95603401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2076550966050128,
4.560426868155277,
2.2712988539276235
],
[
-0.11382149703667921,
1.9544686577808332,
0.33555026164600754
],
[
-1.2076550966050124,
4.560426868155277,
-0.9290978060723765
],
[
1.61855971395327,
4.560426868155278,
1.0066507836668053
... | [
[
5.652429621116568,
0,
-2.5292961405216365
],
[
-2.1876671991366665,
5.211916420748889,
-2.529296135436768
],
[
0,
0,
6.40079332
]
] | [
29,
29,
29,
29,
17,
17,
17,
17,
8,
8
] | [
1,
1,
1
] | -0.90562 | 0 | 0.021538 | 70 | 70 | [
"Cl",
"Cu",
"O"
] |
mp-1186631 | mp-1186631 | PmPrTl2 | # generated using pymatgen
data_PmPrTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53234547
_cell_length_b 5.53234547
_cell_length_c 5.53234547
_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_PmPrTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82391800
_cell_length_b 7.82391800
_cell_length_c 7.82391800
_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
],
[
3.194101146354506,
2.258570580382996,
5.53234547
],
[
1.597050573177253,
1.1292852901914983,
2.766172735
],
[
4.791151719531759,
3.3878558705744948,
8.298518204999999
]
] | [
[
4.7911517195317606,
0,
2.7661727349999996
],
[
1.597050573177252,
4.517141160765993,
2.766172735
],
[
0,
0,
5.532345469999999
]
] | [
61,
59,
81,
81
] | [
1,
1,
1
] | -0.393086 | 0 | 0 | 225 | 225 | [
"Pm",
"Pr",
"Tl"
] |
mp-755549 | mp-755549 | Y2TeO6 | # generated using pymatgen
data_Y2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00483000
_cell_length_b 5.00483000
_cell_length_c 10.11392900
_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_Y2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00483000
_cell_length_b 5.00483000
_cell_length_c 10.11392900
_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,
3.3840093901810007
],
[
0,
0,
6.729919609819
],
[
2.502415,
2.502415,
1.6729551098190005
],
[
2.502415,
2.502415,
8.440973890181
],
[
0,
0,
0
],
[
2.502415,
2.502415,
5.0569645
],
[
0.9140571270499999,
0.... | [
[
5.00483,
0,
3.064574519888324e-16
],
[
-3.064574519888324e-16,
5.00483,
3.064574519888324e-16
],
[
0,
0,
10.113929
]
] | [
39,
39,
39,
39,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.937961 | 2.5519 | 0.066948 | 136 | 136 | [
"O",
"Te",
"Y"
] |
mp-1185080 | mp-1185080 | KRb3 | # generated using pymatgen
data_KRb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01945000
_cell_length_b 7.01945000
_cell_length_c 7.01945000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KR... | # generated using pymatgen
data_KRb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01945000
_cell_length_b 7.01945000
_cell_length_c 7.01945000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KR... | [
[
0,
0,
0
],
[
-2.1490867435687222e-16,
3.509725,
3.509725
],
[
3.509725,
0,
3.509725
],
[
3.509725,
3.509725,
4.2981734871374443e-16
]
] | [
[
7.01945,
0,
4.2981734871374443e-16
],
[
-4.2981734871374443e-16,
7.01945,
4.2981734871374443e-16
],
[
0,
0,
7.01945
]
] | [
19,
37,
37,
37
] | [
1,
1,
1
] | 0.01747 | 0 | 0.01747 | 221 | 221 | [
"K",
"Rb"
] |
mp-1424 | mp-1424 | GePd | # generated using pymatgen
data_GePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60861300
_cell_length_b 5.84837400
_cell_length_c 6.31480700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge... | # generated using pymatgen
data_GePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60861300
_cell_length_b 5.84837400
_cell_length_c 6.31480700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge... | [
[
2.7064597499999996,
4.759710876648,
3.6593864528510007
],
[
0.9021532499999999,
1.088663123352,
2.655420547149
],
[
2.70645975,
1.835523876648,
5.812824047149
],
[
0.9021532499999998,
4.012850123352,
0.5019829528510003
],
[
2.7064597499999996,
... | [
[
3.608613,
0,
2.209638179905764e-16
],
[
-3.5810962496583013e-16,
5.848374,
3.5810962496583013e-16
],
[
0,
0,
6.314807
]
] | [
32,
32,
32,
32,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.461166 | 0 | 0 | 62 | 62 | [
"Ge",
"Pd"
] |
mp-1084828 | mp-1084828 | La3Al | # generated using pymatgen
data_La3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26543004
_cell_length_b 7.26543004
_cell_length_c 5.46261900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000040
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26543004
_cell_length_b 7.26543004
_cell_length_c 5.46261900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.09696425,
1.1390933052617125,
1.9729674951795926
],
[
4.09696425,
1.1390933052617116,
5.292462560725152
],
[
4.096964250000002,
4.013860348174032,
3.632715048022031
],
[
1.3656547500000014,
5.152953653435742,
1.6597475687471823
],
[
1.365654750... | [
[
5.462619,
0,
3.344889436655758e-16
],
[
2.408953403824758e-15,
6.292046958697454,
-3.6327149760732276
],
[
0,
0,
7.265430040000001
]
] | [
57,
57,
57,
57,
57,
57,
13,
13
] | [
1,
1,
1
] | -0.20139 | 0 | 0.004364 | 194 | 194 | [
"Al",
"La"
] |
mp-568388 | mp-568388 | BiI | # generated using pymatgen
data_BiI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11462044
_cell_length_b 8.11462044
_cell_length_c 11.03965279
_cell_angle_alpha 74.31796653
_cell_angle_beta 74.31796653
_cell_angle_gamma 31.59599554
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | # generated using pymatgen
data_BiI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.61622201
_cell_length_b 4.41835600
_cell_length_c 11.03965279
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.31447591
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.099520902509411e-16,
2.7025623934638006,
10.119860480485242
],
[
2.2091780010036532,
4.5071232622707615,
6.680452326011108
],
[
-6.287088776378368e-16,
2.98658907860778,
2.165830272408834
],
[
2.2091780010036532,
4.791149947414741,
-1.2735778820653
... | [
[
4.418356002007307,
0,
2.705462767675873e-16
],
[
-2.209178001003654,
7.493712340878542,
-2.1933701915800587
],
[
0,
0,
11.03965279
]
] | [
83,
83,
83,
83,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.483925 | 0.8341 | 0.027 | 12 | 12 | [
"Bi",
"I"
] |
mp-7090 | mp-7090 | NaMgSb | # generated using pymatgen
data_NaMgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65876600
_cell_length_b 4.65876600
_cell_length_c 7.71906400
_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_NaMgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65876600
_cell_length_b 4.65876600
_cell_length_c 7.71906400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.329383,
0,
2.7607000824080004
],
[
-1.4263357174691296e-16,
2.329383,
4.958363917592
],
[
2.329383,
2.329383,
2.852671434938259e-16
],
[
0,
0,
0
],
[
2.329383,
0,
5.961409970008001
],
[
-1.4263357174691296e-16,
2.329383,
... | [
[
4.658766,
0,
2.852671434938259e-16
],
[
-2.852671434938259e-16,
4.658766,
2.852671434938259e-16
],
[
0,
0,
7.719064
]
] | [
11,
11,
12,
12,
51,
51
] | [
1,
1,
1
] | -0.573006 | 1.076 | 0 | 129 | 129 | [
"Na",
"Mg",
"Sb"
] |
mp-1211687 | mp-1211687 | La5Ge3O | # generated using pymatgen
data_La5Ge3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05225270
_cell_length_b 9.05225270
_cell_length_c 6.62877600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000510
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La5Ge3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05225270
_cell_length_b 9.05225270
_cell_length_c 6.62877600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6571940000000016,
6.045626973961204,
3.490445078346055
],
[
4.971582000000001,
1.7938534228364251,
1.0356819694601596
],
[
1.6571940000000025,
7.839480396797627,
-2.454762032621683
],
[
4.971582000000002,
7.839480396797627,
2.4547634282341173
],
[
... | [
[
6.628776,
0,
4.0589546553323978e-16
],
[
3.0013989263030815e-15,
7.839480396797627,
-4.526125652193783
],
[
0,
0,
9.0522527
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
32,
32,
32,
32,
32,
32,
8,
8
] | [
1,
1,
1
] | -1.333434 | 0 | 0 | 193 | 193 | [
"Ge",
"La",
"O"
] |
mp-1189098 | mp-1189098 | Eu3(AlAs2)2 | # generated using pymatgen
data_Eu3(AlAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44842860
_cell_length_b 8.44842860
_cell_length_c 6.76969469
_cell_angle_alpha 89.63839424
_cell_angle_beta 89.63839424
_cell_angle_gamma 75.85526218
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Eu3(AlAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.32803401
_cell_length_b 10.38591800
_cell_length_c 6.76969469
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.45843412
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0.2734887375461537,
8.14272961154652,
4.159662810040917
],
[
3.1815849694752893,
6.149972214401654,
1.6207831924053064
],
[
6.536361598383273,
0.04945622590066834,
6.396051858731378
],
[
3.628265366454137,
2.042213623045534,
8.934931476366987
],
[
... | [
[
6.7695598672876285,
0,
0.042724688681044155
],
[
0.040290468641797916,
8.192185837447187,
2.0645613800912503
],
[
0,
0,
8.4484286
]
] | [
63,
63,
63,
63,
63,
63,
13,
13,
13,
13,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.956864 | 0.0478 | 0 | 15 | 15 | [
"Al",
"As",
"Eu"
] |
mp-20217 | mp-20217 | EuPS3 | # generated using pymatgen
data_EuPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56796100
_cell_length_b 6.69120100
_cell_length_c 11.34753534
_cell_angle_alpha 55.74037134
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69120100
_cell_length_b 7.56796100
_cell_length_c 11.34753534
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.25962866
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.431080262197282,
4.671694757339,
6.833689087969071
],
[
3.087226427915756,
6.680246742661,
2.249991769417379
],
[
3.600481240647296,
0.8877142573390003,
6.917402867686004
],
[
0.2566274063657698,
2.896266242660999,
2.3337055491343124
],
[
3.772... | [
[
6.6877076685630525,
0,
-0.21618733136784377
],
[
-4.634039607361002e-16,
7.567961,
4.634039607361002e-16
],
[
0,
0,
9.383581968471226
]
] | [
63,
63,
63,
63,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.389754 | 0.7967 | 0 | 14 | 14 | [
"Eu",
"P",
"S"
] |
mp-1181189 | mp-1181189 | H2 | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37263900
_cell_length_b 6.03940400
_cell_length_c 9.85426600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_... | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37263900
_cell_length_b 6.03940400
_cell_length_c 9.85426600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_... | [
[
1.122495785051,
3.232959394644,
7.390699500000001
],
[
1.0638237149490002,
0.213257394644,
7.390699500000001
],
[
3.2501432149490004,
2.8064446053560004,
2.4635665000000007
],
[
3.3088152850509998,
5.8261466053560005,
2.4635665000000007
],
[
1.75... | [
[
4.372639,
0,
2.6774691775884417e-16
],
[
-3.698068388678861e-16,
6.039404,
3.698068388678861e-16
],
[
0,
0,
9.854266
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | 0.003673 | 8.1932 | 0.003673 | 62 | 62 | [
"H"
] |
mp-1103859 | mp-1103859 | Tl(Mo3S4)2 | # generated using pymatgen
data_Tl(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66215198
_cell_length_b 6.66215198
_cell_length_c 6.66215193
_cell_angle_alpha 88.98488101
_cell_angle_beta 88.98488101
_cell_angle_gamma 88.98487958
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tl(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33787405
_cell_length_b 9.33787405
_cell_length_c 11.74183730
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
2.7764151014067933,
1.5272668133909366,
3.8283603125507994
],
[
1.5928122595448255,
3.751412880820671,
2.8438034558388146
],
[
3.7998499888258173,
2.749407940878176,
1.642943680630187
],
[
4.000646930047831,
5.132830229078568,
... | [
[
6.661106389040687,
0,
0.11802829533320063
],
[
0.11595564241393791,
6.660097042469505,
0.11802829533320064
],
[
0,
0,
6.66215193
]
] | [
81,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.915858 | 0 | 0.045388 | 148 | 148 | [
"Mo",
"S",
"Tl"
] |
mp-1227795 | mp-1227795 | BaSr3(SnO3)4 | # generated using pymatgen
data_BaSr3(SnO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37362900
_cell_length_b 5.79494100
_cell_length_c 5.80979860
_cell_angle_alpha 89.85896451
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_BaSr3(SnO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79494100
_cell_length_b 8.37362900
_cell_length_c 5.80979860
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.14103549
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.8950641676285223,
0.02296025450723461,
4.1868145
],
[
0.01348396764293288,
2.9400396744397965,
4.1868145
],
[
2.8909992444745582,
5.784944185024338,
5.303774505121222e-16
],
[
5.786356265352428,
2.8570062844050303,
5.288232195466546e-16
],
[
2.... | [
[
5.794941000000001,
0,
3.548377973448881e-16
],
[
0.014301000385204779,
5.809780998794183,
3.5574756295903866e-16
],
[
0,
0,
8.373629
]
] | [
56,
38,
38,
38,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.604181 | 1.2101 | 0.021145 | 6 | 6 | [
"Ba",
"O",
"Sn",
"Sr"
] |
mp-567404 | mp-567404 | YbIn4Pd | # generated using pymatgen
data_YbIn4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72488941
_cell_length_b 8.72488941
_cell_length_c 7.63680400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.17986039
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbIn4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48987400
_cell_length_b 16.86226000
_cell_length_c 7.63680400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5563389801840315,
5.727603,
2.0893977272275417
],
[
3.782364882372458,
1.909201,
5.480235289621264
],
[
2.959369162795705,
3.447604618584,
2.3893762140395944
],
[
1.3793346997607847,
7.266006618584,
5.180256802809211
],
[
0.2834084750060532,
... | [
[
4.338703862556488,
0,
-1.1552563931511937
],
[
1.2280917483541134e-15,
7.636804,
4.676193787157851e-16
],
[
0,
0,
8.72488941
]
] | [
70,
70,
49,
49,
49,
49,
49,
49,
49,
49,
46,
46
] | [
1,
1,
1
] | -0.443494 | 0 | 0.005651 | 63 | 63 | [
"In",
"Pd",
"Yb"
] |
mp-1227213 | mp-1227213 | Ce4UC10 | # generated using pymatgen
data_Ce4UC10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73153400
_cell_length_b 6.23027500
_cell_length_c 9.95741253
_cell_angle_alpha 108.23082958
_cell_angle_beta 100.79960723
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce4UC10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73153400
_cell_length_b 6.23027500
_cell_length_c 18.54345200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3293109831842767,
2.3835940757314313,
6.968747667592725
],
[
2.6513792456184473,
4.754201193188603,
3.9421134282369534
],
[
0.6422636602962771,
1.151646134806342,
3.3669874403262865
],
[
1.9643319227304477,
3.5222532522635133,
0.3403532009705161
],
... | [
[
3.6654430712129664,
0,
-0.6991945972709283
],
[
-0.37180016529824195,
5.9058473279949455,
-1.9491173774619484
],
[
0,
0,
9.957412843296117
]
] | [
58,
58,
58,
58,
92,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.120881 | 0 | 0.072775 | 71 | 71 | [
"C",
"Ce",
"U"
] |
mp-3615 | mp-3615 | Nd(BO2)3 | # generated using pymatgen
data_Nd(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42380852
_cell_length_b 6.42380852
_cell_length_c 6.43835572
_cell_angle_alpha 62.41178654
_cell_angle_beta 62.41178654
_cell_angle_gamma 79.03304693
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91117999
_cell_length_b 8.17494800
_cell_length_c 6.43835572
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.89302293
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.9427904839296746,
1.697429095967484,
4.584542796025645
],
[
1.5749959014327892,
3.993275628662928,
7.803720656025646
],
[
4.0641916185251965,
1.579716868738504,
7.803720656025646
],
[
3.87370121312712,
4.782451178465224,
5.14940588328373
],
[
0... | [
[
5.693414212635829,
0,
2.9749538660256456
],
[
-0.17562782727336518,
5.690704724630412,
2.9749538660256456
],
[
0,
0,
6.43835572
]
] | [
60,
60,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.1633 | 5.5189 | 0.01197 | 15 | 15 | [
"B",
"Nd",
"O"
] |
mp-9529 | mp-9529 | DyGeRh | # generated using pymatgen
data_DyGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34508100
_cell_length_b 6.96246400
_cell_length_c 7.55707300
_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_DyGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34508100
_cell_length_b 6.96246400
_cell_length_c 7.55707300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0862702499999997,
6.951324057599999,
2.2925287794260005
],
[
1.0862702499999999,
3.4700920576,
1.4860077205740003
],
[
3.2588107500000003,
0.0111399424,
5.264544220574
],
[
3.2588107500000003,
3.4923719424,
6.0710652794260005
],
[
1.08627024999... | [
[
4.345081,
0,
2.6605947693429904e-16
],
[
-4.2632796258893385e-16,
6.962464,
4.2632796258893385e-16
],
[
0,
0,
7.557073
]
] | [
66,
66,
66,
66,
32,
32,
32,
32,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.979021 | 0 | 0 | 62 | 62 | [
"Dy",
"Ge",
"Rh"
] |
mp-1188019 | mp-1188019 | Zr2ReRh | # generated using pymatgen
data_Zr2ReRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68118124
_cell_length_b 4.68118124
_cell_length_c 4.68118124
_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_Zr2ReRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62019000
_cell_length_b 6.62019000
_cell_length_c 6.62019000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.0540218735591385,
2.866626357872259,
7.0217718599999985
],
[
1.3513406245197128,
0.9555421192907532,
2.34059062
],
[
2.7026812490394256,
1.9110842385815054,
4.681181239999999
],
[
0,
0,
0
]
] | [
[
4.054021873559139,
0,
2.3405906199999995
],
[
1.3513406245197122,
3.8221684771630127,
2.34059062
],
[
0,
0,
4.681181239999999
]
] | [
40,
40,
75,
45
] | [
1,
1,
1
] | -0.550965 | 0 | 0.010192 | 225 | 225 | [
"Re",
"Rh",
"Zr"
] |
mp-11387 | mp-11387 | HfGa3 | # generated using pymatgen
data_HfGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31806082
_cell_length_b 5.31806082
_cell_length_c 5.31806082
_cell_angle_alpha 136.94656275
_cell_angle_beta 136.94656275
_cell_angle_gamma 62.52027980
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90276600
_cell_length_b 3.90276600
_cell_length_c 9.09197001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0,
0,
0
],
[
1.5328294785844867,
1.79316042331343,
-1.4320617033291339
],
[
2.581682057490661,
0.8965802116567149,
1.2269687065088235
],
[
0.4839768996783127,
2.6897406349701454,
1.2269687068329094
]
] | [
[
3.6305346363968347,
0,
-1.4320617036532197
],
[
-0.5648756792278612,
3.5863208466268603,
-1.432061703005048
],
[
0,
0,
5.31806082
]
] | [
72,
31,
31,
31
] | [
1,
1,
1
] | -0.385067 | 0 | 0 | 139 | 139 | [
"Hf",
"Ga"
] |
mp-568814 | mp-568814 | HoSnAu | # generated using pymatgen
data_HoSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70036432
_cell_length_b 4.70036432
_cell_length_c 7.43229200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000450
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70036432
_cell_length_b 4.70036432
_cell_length_c 7.43229200
_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,
1.8569878853680002
],
[
0,
0,
5.573133885368001
],
[
2.3501820001465386,
1.3568783334844678,
3.890931210964001
],
[
-1.4322011724833303e-15,
2.7137566669689357,
0.1747852109640007
],
[
2.3501820001465386,
1.3568783334844678,
6.84164... | [
[
4.700364000293079,
0,
1.3315047538382349e-15
],
[
-2.3501820001465408,
4.070635000453403,
2.8781430596572135e-16
],
[
0,
0,
7.432292
]
] | [
67,
67,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.807349 | 0 | 0.043189 | 186 | 186 | [
"Au",
"Ho",
"Sn"
] |
mp-758134 | mp-758134 | Li2AgF5 | # generated using pymatgen
data_Li2AgF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59856528
_cell_length_b 5.59856528
_cell_length_c 9.76911500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.90929470
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2AgF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47297200
_cell_length_b 10.26490401
_cell_length_c 9.76911500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.005807388874173e-16,
1.4325289434175335,
5.662032517275
],
[
-4.005807388874173e-16,
1.4325289434175335,
8.991639982725
],
[
2.236486001059186,
3.69992305942553,
0.7774750172750015
],
[
2.236486001059186,
3.69992305942553,
4.1070824827250005
],
[
... | [
[
4.472972002118373,
0,
1.2670898433046003e-15
],
[
-2.236486001059187,
5.1324520028430625,
3.428132524984753e-16
],
[
0,
0,
9.769115
]
] | [
3,
3,
3,
3,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.226325 | 0.1627 | 0.055911 | 63 | 63 | [
"Ag",
"F",
"Li"
] |
mp-21199 | mp-21199 | Na3(GePt)4 | # generated using pymatgen
data_Na3(GePt)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68903992
_cell_length_b 6.68903992
_cell_length_c 6.68903992
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Na3(GePt)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72383800
_cell_length_b 7.72383800
_cell_length_c 7.72383800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.5766218293256637,
2.730789112108863,
2.2296799735804758
],
[
-4.440892098500626e-16,
5.461578224217726,
-4.440892098500626e-16
],
[
1.5766218293256626,
2.730789112108863,
4.459359946419523
],
[
3.566703957383349e-17,
1.168425801761757e-16,
2.455118456... | [
[
6.306487317302655,
0,
-2.2296799743219045
],
[
-3.153243658651328,
5.461578224217726,
-2.229679972839048
],
[
0,
0,
6.68903992
]
] | [
11,
11,
11,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.50308 | 0 | 0 | 217 | 217 | [
"Na",
"Ge",
"Pt"
] |
mp-1187834 | mp-1187834 | Tm3In | # generated using pymatgen
data_Tm3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82963799
_cell_length_b 6.82963799
_cell_length_c 5.47671500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999994
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82963799
_cell_length_b 6.82963799
_cell_length_c 5.47671500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3691787500000006,
1.0021529433055547,
1.735779812661009
],
[
1.369178750000001,
3.910334114956174,
3.414818990905109
],
[
1.3691787500000006,
1.0021529433055547,
5.09385817524009
],
[
4.1075362500000026,
4.9124870582617275,
1.679039176145196
],
[
... | [
[
5.476715,
0,
3.3535207472961486e-16
],
[
2.2644605575421737e-15,
5.914640001567282,
-3.4148190011937967
],
[
0,
0,
6.829637990000001
]
] | [
69,
69,
69,
69,
69,
69,
49,
49
] | [
1,
1,
1
] | -0.241784 | 0 | 0.010791 | 194 | 194 | [
"In",
"Tm"
] |
mp-1225314 | mp-1225314 | DyB4(IrRh)2 | # generated using pymatgen
data_DyB4(IrRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38017200
_cell_length_b 5.38017200
_cell_length_c 7.47309900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_DyB4(IrRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38017200
_cell_length_b 5.38017200
_cell_length_c 7.47309900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.690086,
0,
1.8521552754570003
],
[
-1.6472026046655533e-16,
2.690086,
5.588704775457001
],
[
1.7686723631079997,
2.690086,
3.018123127635
],
[
3.611499636892,
2.690086,
3.0181231276350005
],
[
2.690086,
1.768672363108,
6.754672627635001... | [
[
5.380172,
0,
3.2944052093311067e-16
],
[
-3.2944052093311067e-16,
5.380172,
3.2944052093311067e-16
],
[
0,
0,
7.473099
]
] | [
66,
66,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.558785 | 0 | 0.021795 | 105 | 105 | [
"B",
"Dy",
"Ir",
"Rh"
] |
mp-1079659 | mp-1079659 | Ta(BMo)2 | # generated using pymatgen
data_Ta(BMo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12653300
_cell_length_b 6.12653300
_cell_length_c 3.19233200
_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_Ta(BMo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12653300
_cell_length_b 6.12653300
_cell_length_c 3.19233200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.192332,
3.0632665,
3.0632665000000006
],
[
0,
0,
0
],
[
3.192332,
0.6696239303670001,
3.7328904303670014
],
[
3.1923319999999995,
5.456909069633,
2.3936425696330006
],
[
3.1923319999999995,
3.7328904303670005,
5.456909069633001
],
[... | [
[
3.192332,
0,
1.9547395828078341e-16
],
[
-3.7514195141603157e-16,
6.126533,
3.7514195141603157e-16
],
[
0,
0,
6.126533
]
] | [
73,
73,
5,
5,
5,
5,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.455188 | 0 | 0.075419 | 127 | 127 | [
"B",
"Mo",
"Ta"
] |
mp-545482 | mp-545482 | PdSeO3 | # generated using pymatgen
data_PdSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56547600
_cell_length_b 4.03054100
_cell_length_c 6.26215924
_cell_angle_alpha 84.08991158
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PdSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03054100
_cell_length_b 6.56547600
_cell_length_c 6.26215924
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.91008842
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.692870499920725,
3.1144369999613457,
3.1512306008747986e-16
],
[
1.692870499920725,
3.1144369999613457,
3.2827380000000006
],
[
3.698232496837781,
1.1086399100022404,
1.6413689999999996
],
[
-0.31249149699633105,
5.120234089920451,
4.924107
],
[
... | [
[
4.030541,
0,
2.4679945672410864e-16
],
[
-0.6448000001585504,
6.228873999922691,
3.834466634508511e-16
],
[
0,
0,
6.565476
]
] | [
46,
46,
34,
34,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.032894 | 1.0809 | 0 | 11 | 11 | [
"Pd",
"Se",
"O"
] |
mp-1229192 | mp-1229192 | Cs2BaCl4 | # generated using pymatgen
data_Cs2BaCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68669802
_cell_length_b 8.68669802
_cell_length_c 8.68669802
_cell_angle_alpha 110.54873202
_cell_angle_beta 110.54873202
_cell_angle_gamma 107.33704669
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cs2BaCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.89670800
_cell_length_b 9.89670800
_cell_length_c 10.29297000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.7916005032342746,
6.242254760266,
3.007106141426924
],
[
3.6423695519166905,
2.6752520401139996,
1.5664915250411786
],
[
0.029081549587970573,
1.9094379581136869,
4.301390040389532
],
[
4.934979103690102,
3.441066122114315,
-2.776857484986686
],
[... | [
[
8.133998060171558,
0,
-3.0490651111950346
],
[
-4.226583209191315,
7.1340054403040005,
-2.5885677978694925
],
[
0,
0,
8.686698020000001
]
] | [
55,
55,
55,
55,
56,
56,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.520362 | 4.9334 | 0.040282 | 122 | 122 | [
"Ba",
"Cl",
"Cs"
] |
mp-1206450 | mp-1206450 | Lu2NiGe6 | # generated using pymatgen
data_Lu2NiGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00239400
_cell_length_b 3.98273800
_cell_length_c 10.76081990
_cell_angle_alpha 100.66447705
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Lu2NiGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98273800
_cell_length_b 21.14991200
_cell_length_c 4.00239400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.039829585885443,
2.001197,
5.38186520403801
],
[
0.44559112780049603,
2.001197,
2.3662756624976846
],
[
2.1792622239720796,
4.002394,
0.811912579360171
],
[
1.94982273498429,
2.001197,
10.354328922707907
],
[
1.4876521275544417,
2.001197,
... | [
[
3.913947032425062,
0,
-0.7370350086766903
],
[
-2.450759500513286e-16,
4.002394,
2.450759500513286e-16
],
[
0,
0,
10.7608199
]
] | [
71,
71,
28,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.463342 | 0 | 0.021187 | 38 | 38 | [
"Ge",
"Lu",
"Ni"
] |
mp-755117 | mp-755117 | Ba2IrO4 | # generated using pymatgen
data_Ba2IrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33181762
_cell_length_b 7.33181762
_cell_length_c 7.33181762
_cell_angle_alpha 147.82801894
_cell_angle_beta 147.82801894
_cell_angle_gamma 46.13930968
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2IrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06299600
_cell_length_b 4.06299600
_cell_length_c 13.49097200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2697880666859904,
1.3801606762010024,
4.403324617049059
],
[
2.3094894375661417,
2.510235044300976,
0.6769453854603472
],
[
0,
0,
0
],
[
1.6273188841564687,
3.8903957205019792,
5.643156907102762
],
[
0.5538108704004198,
0.6019492586461096,
... | [
[
3.9039172401913262,
0,
-1.1257738091867069
],
[
-0.32463973593919443,
3.8903957205019792,
-1.1257738083038837
],
[
0,
0,
7.33181762
]
] | [
56,
56,
77,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.259271 | 0 | 0.019474 | 139 | 139 | [
"Ba",
"Ir",
"O"
] |
mp-568598 | mp-568598 | Cu2HgI4 | # generated using pymatgen
data_Cu2HgI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15228700
_cell_length_b 6.15228700
_cell_length_c 6.43982200
_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_Cu2HgI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15228700
_cell_length_b 6.15228700
_cell_length_c 6.43982200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.8835946454964682e-16,
3.0761435,
3.219911
],
[
3.0761435,
0,
3.219911
],
[
0,
0,
0
],
[
1.6228256557120002,
1.6228256557120002,
1.7463831290700003
],
[
4.529461344288,
4.529461344288,
1.7463831290700007
],
[
1.622825655712,
... | [
[
6.152287,
0,
3.7671892909929364e-16
],
[
-3.7671892909929364e-16,
6.152287,
3.7671892909929364e-16
],
[
0,
0,
6.439822
]
] | [
29,
29,
80,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.443802 | 0.3983 | 0.001812 | 111 | 111 | [
"Cu",
"Hg",
"I"
] |
mp-1018105 | mp-1018105 | Zr2Zn | # generated using pymatgen
data_Zr2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13570289
_cell_length_b 6.13570289
_cell_length_c 6.13570289
_cell_angle_alpha 148.75627448
_cell_angle_beta 148.75627448
_cell_angle_gamma 44.77018156
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30453400
_cell_length_b 3.30453400
_cell_length_c 11.34669599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.926628406178738,
2.0836408217509126,
0.7545528964303335
],
[
1.0070137364459062,
1.0890812792926006,
3.6014117731831696
],
[
0,
0,
0
]
] | [
[
3.1824641254521953,
0,
-0.8898691101364946
],
[
-0.24882198282755066,
3.1727221010435125,
-0.8898691102500023
],
[
0,
0,
6.13570289
]
] | [
40,
40,
30
] | [
1,
1,
1
] | -0.177591 | 0 | 0.01387 | 139 | 139 | [
"Zn",
"Zr"
] |
mp-13931 | mp-13931 | Ba2TbReO6 | # generated using pymatgen
data_Ba2TbReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00495726
_cell_length_b 6.00495726
_cell_length_c 6.00495726
_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_Ba2TbReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49229200
_cell_length_b 8.49229200
_cell_length_c 8.49229200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.200445535799795,
3.6772703035553445,
9.007435889999998
],
[
1.733481845266598,
1.2257567678517804,
3.002478629999999
],
[
3.4669636905331966,
2.4515135357035627,
6.004957259999998
],
[
0,
0,
0
],
[
4.388118608289415,
1.1488037579660462,
... | [
[
5.200445535799796,
0,
3.002478629999999
],
[
1.7334818452665977,
4.903027071407126,
3.002478629999999
],
[
0,
0,
6.004957259999999
]
] | [
56,
56,
65,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.032966 | 0 | 0 | 225 | 225 | [
"Ba",
"O",
"Re",
"Tb"
] |
mp-554858 | mp-554858 | Cs2NaMnF6 | # generated using pymatgen
data_Cs2NaMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.04863772
_cell_length_b 11.04863772
_cell_length_c 11.04863734
_cell_angle_alpha 33.53787469
_cell_angle_beta 33.53787469
_cell_angle_gamma 33.53787653
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cs2NaMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37534577
_cell_length_b 6.37534577
_cell_length_c 31.25246287
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.1259936467232972,
0.6894790568266544,
7.311845843756241
],
[
7.753242125311661,
4.747538392836267,
7.415527726541209
],
[
2.5254499967537267,
1.5464073770680273,
2.6675242675412214
],
[
6.353785775281231,
3.8906100725948933,
12.059849302756225
],
[... | [
[
6.104240805539539,
0,
1.8393681151487244
],
[
2.7749949664954188,
5.437017449662921,
1.8393681151487244
],
[
0,
0,
11.04863734
]
] | [
55,
55,
55,
55,
11,
11,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.92859 | 0 | 0.04406 | 166 | 166 | [
"Cs",
"F",
"Mn",
"Na"
] |
mp-1222557 | mp-1222557 | Lu4CoSn8 | # generated using pymatgen
data_Lu4CoSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35541000
_cell_length_b 4.39724500
_cell_length_c 16.66052300
_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_Lu4CoSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35541000
_cell_length_b 4.39724500
_cell_length_c 16.66052300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.0888525,
0,
1.6807968628550003
],
[
1.0888524999999998,
2.1986225,
10.033816637273
],
[
3.2665575000000002,
2.1986225,
6.620342042941001
],
[
3.2665575000000002,
0,
14.989972358790002
],
[
1.0888525,
0,
5.163512590775
],
[
1.088... | [
[
4.35541,
0,
2.6669194577371867e-16
],
[
-2.6925360071583514e-16,
4.397245,
2.6925360071583514e-16
],
[
0,
0,
16.660523
]
] | [
71,
71,
71,
71,
27,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.428856 | 0 | 0.038566 | 25 | 25 | [
"Co",
"Lu",
"Sn"
] |
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