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-1187429 | mp-1187429 | Ti2FeCo | # generated using pymatgen
data_Ti2FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20256187
_cell_length_b 4.20256187
_cell_length_c 4.20256187
_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_Ti2FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94331999
_cell_length_b 5.94331999
_cell_length_c 5.94331999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.639525340395835,
2.5735330484941725,
6.303842805
],
[
1.2131751134652777,
0.8578443494980564,
2.1012809349999992
],
[
0,
0,
0
],
[
2.4263502269305564,
1.7156886989961146,
4.20256187
]
] | [
[
3.6395253403958354,
0,
2.1012809350000006
],
[
1.2131751134652775,
3.43137739799223,
2.101280935000001
],
[
0,
0,
4.202561869999999
]
] | [
22,
22,
26,
27
] | [
1,
1,
1
] | -0.406154 | 0 | 0.004523 | 225 | 225 | [
"Co",
"Fe",
"Ti"
] |
mp-1114410 | mp-1114410 | KRb2ScCl6 | # generated using pymatgen
data_KRb2ScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76320231
_cell_length_b 7.76320231
_cell_length_c 7.76320231
_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_KRb2ScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.97882599
_cell_length_b 10.97882599
_cell_length_c 10.97882599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.482086943452025,
3.169314071582613,
7.763202309999999
],
[
2.2410434717260124,
1.5846570357913068,
3.881601155000001
],
[
6.723130415178036,
4.753971107373919,
11.644803464999997
],
[
0,
0,
0
],
[
3.260848231882708,
4.896406420378984,
5... | [
[
6.723130415178037,
0,
3.881601154999999
],
[
2.241043471726011,
6.3386281431652245,
3.8816011549999985
],
[
0,
0,
7.76320231
]
] | [
19,
37,
37,
21,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.411312 | 4.0632 | 0 | 225 | 225 | [
"Cl",
"K",
"Rb",
"Sc"
] |
mp-18802 | mp-18802 | BaPr2NiO5 | # generated using pymatgen
data_BaPr2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87899955
_cell_length_b 6.02595402
_cell_length_c 6.94121642
_cell_angle_alpha 115.72307446
_cell_angle_beta 106.22043938
_cell_angle_gamma 90.00775263
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaPr2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87899955
_cell_length_b 6.02595402
_cell_length_c 11.89008170
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.743541651815071,
1.5985367116236253,
2.4864569124394187
],
[
0.22047561244105507,
3.7765026684154654,
0.7552359304107928
],
[
1.482008632128063,
2.687519690019545,
5.0916008327052005
],
[
-0.3802242334294192,
2.687519690019545,... | [
[
3.7244731800613247,
0,
-1.0839451277182304
],
[
-0.7604559158051987,
5.37503938003909,
-2.6158708519917484
],
[
0,
0,
6.94150882256019
]
] | [
56,
59,
59,
28,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.980792 | 2.1674 | 0 | 71 | 71 | [
"Ba",
"Pr",
"Ni",
"O"
] |
mp-975958 | mp-975958 | KNaMo(OF2)2 | # generated using pymatgen
data_KNaMo(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07679100
_cell_length_b 6.07679100
_cell_length_c 8.46392100
_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_KNaMo(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07679100
_cell_length_b 6.07679100
_cell_length_c 8.46392100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
4.2319605
],
[
3.0383955,
3.0383955,
4.2319605
],
[
3.0383955,
0,
1.921911005391
],
[
-1.860480661809361e-16,
3.0383955,
6.542009994608999
],
[
-1.860480661809361e-16,
3.0383955,
2.149285779135
],
[
3.0383955,
0,
6.3... | [
[
6.076791,
0,
3.720961323618722e-16
],
[
-3.720961323618722e-16,
6.076791,
3.720961323618722e-16
],
[
0,
0,
8.463921
]
] | [
19,
19,
11,
11,
42,
42,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.55217 | 2.2296 | 0.031789 | 129 | 129 | [
"F",
"K",
"Mo",
"Na",
"O"
] |
mp-1114592 | mp-1114592 | Rb2NaNdBr6 | # generated using pymatgen
data_Rb2NaNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18912950
_cell_length_b 8.18912950
_cell_length_c 8.18912950
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2NaNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.58117800
_cell_length_b 11.58117800
_cell_length_c 11.58117800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.363998060626853,
1.6715990593810963,
4.094564750000003
],
[
7.0919941818805565,
5.014797178143285,
12.283694249999998
],
[
4.727996121253704,
3.343198118762191,
8.1891295
],
[
0,
0,
0
],
[
3.5391556805528244,
5.024472393498983,
6.129997... | [
[
7.091994181880558,
0,
4.094564749999999
],
[
2.3639980606268516,
6.686396237524379,
4.094564749999999
],
[
0,
0,
8.1891295
]
] | [
37,
37,
11,
60,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.107767 | 4.0601 | 0.032341 | 225 | 225 | [
"Br",
"Na",
"Nd",
"Rb"
] |
mp-1188999 | mp-1188999 | Ce5Sb3 | # generated using pymatgen
data_Ce5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28881800
_cell_length_b 9.28881769
_cell_length_c 6.34791500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000111
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28881785
_cell_length_b 9.28881785
_cell_length_c 6.34791500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0266118433607443e-15,
2.681450756384435,
4.644408948614827
],
[
2.053223686721488e-15,
5.362901512768869,
2.0722965252519787e-7
],
[
3.1739575000000024,
5.362901512768869,
2.0722965296928708e-7
],
[
3.173957500000001,
2.681450756384435,
4.6444089486148... | [
[
6.347915,
0,
3.8869768930047356e-16
],
[
3.079835530082232e-15,
8.044352269153304,
-4.644408534155521
],
[
0,
0,
9.28881769
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.879932 | 0 | 0.018126 | 193 | 193 | [
"Ce",
"Sb"
] |
mp-31491 | mp-31491 | Sm(GePd)2 | # generated using pymatgen
data_Sm(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94258571
_cell_length_b 5.94258571
_cell_length_c 5.94258571
_cell_angle_alpha 137.33280134
_cell_angle_beta 137.33280134
_cell_angle_gamma 61.92639648
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32379600
_cell_length_b 4.32379600
_cell_length_c 10.19151000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.1212686805813026,
2.473788663915126,
-0.5112260806159084
],
[
1.2919077629262818,
1.5066015955485632,
3.307839187312597
],
[
0.5461217998941901,
2.985292694597767,
1.3983065532960945
],
[
2.8670546436133937,
0.9950975648659223,... | [
[
4.027521065472996,
0,
-1.5729863015471568
],
[
-0.6143446219654116,
3.9803902594636895,
-1.5729863017561554
],
[
0,
0,
5.94258571
]
] | [
62,
32,
32,
46,
46
] | [
1,
1,
1
] | -0.828721 | 0 | 0 | 139 | 139 | [
"Ge",
"Pd",
"Sm"
] |
mp-1111181 | mp-1111181 | K3AsBr6 | # generated using pymatgen
data_K3AsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17013944
_cell_length_b 8.17013944
_cell_length_c 8.17013944
_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_K3AsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.55432200
_cell_length_b 11.55432200
_cell_length_c 11.55432200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.358516102500389,
1.667722729615691,
4.08506972
],
[
7.075548307501168,
5.0031681888470745,
12.255209160000001
],
[
4.717032205000779,
3.335445459231383,
8.17013944
],
[
0,
0,
0
],
[
3.4440514408694236,
5.135712120506011,
5.9652720794666... | [
[
7.075548307501167,
0,
4.085069720000001
],
[
2.3585161025003893,
6.670890918462766,
4.085069720000001
],
[
0,
0,
8.17013944
]
] | [
19,
19,
19,
33,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.491031 | 2.9907 | 0.07141 | 225 | 225 | [
"As",
"Br",
"K"
] |
mp-1103847 | mp-1103847 | Tm3Ga8Ag3 | # generated using pymatgen
data_Tm3Ga8Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36009900
_cell_length_b 8.26204067
_cell_length_c 8.26204067
_cell_angle_alpha 70.55916471
_cell_angle_beta 74.70058142
_cell_angle_gamma 74.70058142
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tm3Ga8Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36009900
_cell_length_b 9.54376000
_cell_length_c 12.76524401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.856736654129657,
3.8218357569831607,
6.081196404352372
],
[
2.058703054507333,
6.083001951587706,
8.998431130007084
],
[
3.654770253751981,
1.5606695623786155,
3.163961678697662
],
[
2.0500804502955194,
2.7596788070739144,
9.029951900757895
],
[
... | [
[
4.2055775104931525,
0,
1.1504699444293265
],
[
1.5078957977661611,
7.643671513966321,
2.7498821942754197
],
[
0,
0,
8.26204067
]
] | [
69,
69,
69,
31,
31,
31,
31,
31,
31,
31,
31,
47,
47,
47
] | [
1,
1,
1
] | -0.418279 | 0 | 0.006636 | 71 | 71 | [
"Ag",
"Ga",
"Tm"
] |
mp-1226630 | mp-1226630 | CeCo2SiB | # generated using pymatgen
data_CeCo2SiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71484300
_cell_length_b 3.71484300
_cell_length_c 5.54576514
_cell_angle_alpha 70.43195022
_cell_angle_beta 70.43195022
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeCo2SiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71484300
_cell_length_b 3.71484300
_cell_length_c 9.76841400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0186176309797315,
3.4274846913702426,
2.946483094975237
],
[
2.5547443341278187,
0.913577165751099,
1.6414670562420404
],
[
0.5834707788412504,
2.649696351622922,
1.6414673910912092
],
[
1.9300370872238892,
2.191461581465542,
-0.11600451571413757
],
... | [
[
3.5002898619530582,
0,
-1.2441982948700905
],
[
-0.44225724862007754,
3.472238371743646,
-1.244197625171753
],
[
0,
0,
5.54576480515084
]
] | [
58,
27,
27,
14,
5
] | [
1,
1,
1
] | -0.559302 | 0 | 0.062283 | 107 | 107 | [
"B",
"Ce",
"Co",
"Si"
] |
mp-1215591 | mp-1215591 | YbAg(MoO4)2 | # generated using pymatgen
data_YbAg(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82342493
_cell_length_b 6.82342493
_cell_length_c 6.82342493
_cell_angle_alpha 134.70947333
_cell_angle_beta 134.70947333
_cell_angle_gamma 65.98194901
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_YbAg(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25437200
_cell_length_b 5.25437200
_cell_length_c 11.44638200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.0026489928578246,
2.3876409269396754,
4.800362802286011
],
[
3.4259711067337038,
1.1938204634698377,
1.3886503372203296
],
[
0.5793268789819458,
3.581461390409513,
1.3886503373516939
],
[
0,
0,
0
],
[
3.5456151357227914,
0.7772583015103797,... | [
[
4.8492932206095825,
0,
-2.023062127845353
],
[
-0.8439952348939332,
4.775281853879352,
-2.0230621275826244
],
[
0,
0,
6.82342493
]
] | [
70,
47,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.025809 | 0 | 0.072229 | 82 | 82 | [
"Ag",
"Mo",
"O",
"Yb"
] |
mp-1207418 | mp-1207418 | ZrFeAs | # generated using pymatgen
data_ZrFeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93079900
_cell_length_b 6.49078400
_cell_length_c 7.26774500
_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_ZrFeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93079900
_cell_length_b 6.49078400
_cell_length_c 7.26774500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9826997499999998,
3.159376130432,
1.3713871427750002
],
[
2.94809925,
3.3314078695680003,
5.896357857225
],
[
2.94809925,
0.08601586956799999,
5.005259642774999
],
[
0.9826997499999995,
6.404768130431999,
2.2624853572250005
],
[
0.9826997499999... | [
[
3.930799,
0,
2.4069202067208085e-16
],
[
-3.9744589247784265e-16,
6.490784,
3.9744589247784265e-16
],
[
0,
0,
7.267745
]
] | [
40,
40,
40,
40,
26,
26,
26,
26,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.759 | 0 | 0.002519 | 62 | 62 | [
"As",
"Fe",
"Zr"
] |
mp-11833 | mp-11833 | UCuGe | # generated using pymatgen
data_UCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13996400
_cell_length_b 4.13996400
_cell_length_c 3.90798600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000007
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13996400
_cell_length_b 4.13996400
_cell_length_c 3.90798600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.575540308817976e-16,
1.1951046640746927,
2.0699820014600965
],
[
1.953993,
0,
1.196475636503167e-16
],
[
1.953993000000001,
2.390209328149386,
2.9201924633945886e-9
]
] | [
[
3.907986,
0,
2.392951273006334e-16
],
[
1.372662092645393e-15,
3.585313992224079,
-2.069981995619712
],
[
0,
0,
4.139964
]
] | [
92,
29,
32
] | [
1,
1,
1
] | -0.096834 | 0 | 0.077983 | 187 | 187 | [
"U",
"Cu",
"Ge"
] |
mp-1223364 | mp-1223364 | KNaNb2O6 | # generated using pymatgen
data_KNaNb2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00250500
_cell_length_b 4.08376200
_cell_length_c 8.16265028
_cell_angle_alpha 89.61499761
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KNaNb2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08376200
_cell_length_b 4.00250500
_cell_length_c 8.16265028
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.38500239
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0012525,
1.9858110361343335,
2.00259001180726
],
[
2.0012525,
2.0658877173280423,
6.152578719153349
],
[
-2.4988712287483237e-16,
4.080966414950229,
8.160140550122367
],
[
-2.496328193219166e-16,
4.076813322759195,
4.1274695490228615
],
[
2.001... | [
[
4.002505,
0,
2.4508274684106387e-16
],
[
-2.5005265773425245e-16,
4.083669804360716,
0.027440874558085238
],
[
0,
0,
8.16265028
]
] | [
19,
11,
41,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.834886 | 2.0319 | 0.016034 | 6 | 6 | [
"K",
"Na",
"Nb",
"O"
] |
mp-1227987 | mp-1227987 | BaAlGaO4 | # generated using pymatgen
data_BaAlGaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35129636
_cell_length_b 5.35129636
_cell_length_c 9.09050948
_cell_angle_alpha 89.12965030
_cell_angle_beta 89.12965030
_cell_angle_gamma 59.43152860
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaAlGaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29514999
_cell_length_b 5.30525000
_cell_length_c 9.09050948
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.00214790
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6349081157925687,
4.643420778437565,
6.7704461969133
],
[
5.287533113947815,
0.003443326301611691,
2.238777713655892
],
[
2.5912618240729226,
1.539622249502708,
8.583762267334976
],
[
-0.06136317408232525,
3.1072418552364693,
0.42546164323421404
],
... | [
[
5.305249996310495,
0,
3.2485287133290777e-16
],
[
-2.652624998155247,
4.646864104739176,
-0.08128556943080882
],
[
0,
0,
9.09050948
]
] | [
56,
56,
13,
13,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.015531 | 3.3621 | 0.015079 | 5 | 5 | [
"Al",
"Ba",
"Ga",
"O"
] |
mp-1225256 | mp-1225256 | Eu2ZnSb2 | # generated using pymatgen
data_Eu2ZnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67518304
_cell_length_b 4.67518304
_cell_length_c 8.13355700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998638
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu2ZnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67518304
_cell_length_b 4.67518304
_cell_length_c 8.13355700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.9028040795271276e-17,
2.6992180014287994,
6.292095294529
],
[
4.9028040795271276e-17,
2.6992180014287994,
1.8414617054710007
],
[
0,
0,
4.0667785
],
[
0,
0,
0
],
[
2.337592001231133,
1.3496090007143995,
4.066778500000001
]
] | [
[
4.675184002462265,
0,
1.3243718409805765e-15
],
[
-2.3375920012311324,
4.048827002143199,
2.8627239726819966e-16
],
[
0,
0,
8.133557
]
] | [
63,
63,
30,
51,
51
] | [
1,
1,
1
] | -0.818231 | 0 | 0.028939 | 187 | 187 | [
"Eu",
"Sb",
"Zn"
] |
mp-1219023 | mp-1219023 | SmGa3Ni | # generated using pymatgen
data_SmGa3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04668604
_cell_length_b 6.04668604
_cell_length_c 6.04668604
_cell_angle_alpha 140.37908903
_cell_angle_beta 140.37908903
_cell_angle_gamma 57.27815595
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SmGa3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09856000
_cell_length_b 4.09856000
_cell_length_c 10.61382401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.0717430049608545,
2.360540272324111,
-0.29549160625239346
],
[
1.283887857327598,
1.4628595270323947,
3.5640949099080657
],
[
2.766909153441547,
0.9558499498391264,
1.6343016518406723
],
[
0.5887217088469051,
2.8675498495173795... | [
[
3.856002875738869,
0,
-1.3890413681464922
],
[
-0.500372013450416,
3.8233997993565056,
-1.389041368197835
],
[
0,
0,
6.04668604
]
] | [
62,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.532267 | 0 | 0.071236 | 119 | 119 | [
"Ga",
"Ni",
"Sm"
] |
mp-1105712 | mp-1105712 | Er5Ge3C | # generated using pymatgen
data_Er5Ge3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43945352
_cell_length_b 8.43945352
_cell_length_c 6.41026100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999621
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er5Ge3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43945352
_cell_length_b 8.43945352
_cell_length_c 6.41026100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.327390592556827e-16,
2.436260473834793,
4.219726598846298
],
[
6.410261000000002,
4.872520947669588,
-3.223074039097017e-7
],
[
3.205130500000002,
4.872520947669588,
-3.223074039097017e-7
],
[
3.205130500000001,
2.436260473834793,
4.219726598846298
]... | [
[
6.410261,
0,
3.925152807674556e-16
],
[
2.7982171777670484e-15,
7.3087814215043805,
-4.219727243461105
],
[
0,
0,
8.43945352
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
32,
32,
32,
32,
32,
32,
6,
6
] | [
1,
1,
1
] | -0.738828 | 0 | 0 | 193 | 193 | [
"C",
"Er",
"Ge"
] |
mp-28214 | mp-28214 | TiBr3 | # generated using pymatgen
data_TiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51870751
_cell_length_b 6.48822605
_cell_length_c 7.78059473
_cell_angle_alpha 65.49547895
_cell_angle_beta 65.49632537
_cell_angle_gamma 59.78803563
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48267346
_cell_length_b 6.48822605
_cell_length_c 7.79475338
_cell_angle_alpha 65.26814608
_cell_angle_beta 65.55334589
_cell_angle_gamma 60.33954242
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.5775283476498165,
4.1649927006713074,
5.508224982229998
],
[
1.689157579519229,
0.7860291857026095,
-0.4312746324717064
],
[
3.7359314809788966,
1.4841430757688767,
0.9461810553205092
],
[
-0.46924555380985095,
3.466878810605039,
4.130769294437782
],... | [
[
6.482661300347491,
0,
-0.01255501798433041
],
[
-3.2159753731784457,
4.951021886373916,
-2.6910893622573786
],
[
0,
0,
7.78059473
]
] | [
22,
22,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.624829 | 0.0561 | 0 | 2 | 2 | [
"Br",
"Ti"
] |
mp-865792 | mp-865792 | BeSiNi2 | # generated using pymatgen
data_BeSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84096444
_cell_length_b 3.84096444
_cell_length_c 3.84096444
_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_BeSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43194400
_cell_length_b 5.43194400
_cell_length_c 5.43194400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.21758185338178,
1.5680671663624888,
3.8409644399999996
],
[
0,
0,
0
],
[
3.3263727800726697,
2.352100749543733,
5.76144666
],
[
1.1087909266908897,
0.784033583181244,
1.92048222
]
] | [
[
3.3263727800726706,
0,
1.9204822199999996
],
[
1.1087909266908893,
3.1361343327249775,
1.9204822200000002
],
[
0,
0,
3.8409644399999996
]
] | [
4,
14,
28,
28
] | [
1,
1,
1
] | -0.508237 | 0 | 0 | 225 | 225 | [
"Be",
"Si",
"Ni"
] |
mp-1222693 | mp-1222693 | LaTh | # generated using pymatgen
data_LaTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35090024
_cell_length_b 6.35090024
_cell_length_c 6.35089963
_cell_angle_alpha 33.05145464
_cell_angle_beta 33.05145464
_cell_angle_gamma 33.05145040
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_LaTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61297414
_cell_length_b 3.61297414
_cell_length_c 17.99568376
_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
],
[
2.5215679744301687,
1.5413389719199515,
4.203144799554889
]
] | [
[
3.463730093575946,
0,
1.027694984554889
],
[
1.5794058552843917,
3.082677943839903,
1.027694984554889
],
[
0,
0,
6.35089963
]
] | [
57,
90
] | [
1,
1,
1
] | 0.035998 | 0 | 0.035998 | 166 | 166 | [
"La",
"Th"
] |
mp-1219249 | mp-1219249 | Si3P3Ir | # generated using pymatgen
data_Si3P3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92949300
_cell_length_b 4.94762925
_cell_length_c 5.50811470
_cell_angle_alpha 108.70595983
_cell_angle_beta 107.91075111
_cell_angle_gamma 95.35855583
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Si3P3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92949300
_cell_length_b 4.94762925
_cell_length_c 5.50811470
_cell_angle_alpha 108.70595983
_cell_angle_beta 107.91075111
_cell_angle_gamma 95.35855583
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5373842983481625,
1.8405635716774686,
2.2548382411322594
],
[
2.1976249391739926,
2.7035636913757477,
0.16742688929112534
],
[
0.5150825863923654,
3.8609825550221952,
2.8637082091639408
],
[
0.03909480489712491,
3.233839770060909,
-0.507689689567
],
... | [
[
4.690593571075417,
0,
-1.5159924762461605
],
[
-0.9984218287324486,
4.5786871939934795,
-1.5867616793098573
],
[
0,
0,
5.5081147
]
] | [
14,
14,
14,
15,
15,
15,
77
] | [
1,
1,
1
] | -0.366423 | 1.0857 | 0.004605 | 1 | 1 | [
"Ir",
"P",
"Si"
] |
mp-554658 | mp-554658 | Cu(SbO3)2 | # generated using pymatgen
data_Cu(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71053021
_cell_length_b 4.74763400
_cell_length_c 10.50113371
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.47176679
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cu(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71053021
_cell_length_b 4.74763400
_cell_length_c 9.40017967
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.3552534449874605,
2.373817,
4.707500954329823
],
[
4.710492758454251,
0.012324857863999998,
3.141359554561916
],
[
2.35523931346679,
2.361492142136,
7.834038268121933
],
[
2.3552675765081297,
2.386141857864,
1.5809636405377... | [
[
4.710506889974921,
0,
0.014822240769806034
],
[
-2.9070873908115723e-16,
4.747634,
2.9070873908115723e-16
],
[
0,
0,
9.400179667889839
]
] | [
29,
29,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.638681 | 0 | 0.00074 | 58 | 58 | [
"Cu",
"O",
"Sb"
] |
mp-510582 | mp-510582 | NdNiSnH2 | # generated using pymatgen
data_NdNiSnH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39563872
_cell_length_b 4.39563872
_cell_length_c 8.49646500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001077
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NdNiSnH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39563872
_cell_length_b 4.39563872
_cell_length_c 8.49646500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0,
0,
4.2482325
],
[
-1.6267128401491015e-16,
2.5378233359618023,
6.372348750000001
],
[
2.1978190022202893,
1.268911667980901,
2.124116250000001
],
[
2.1978190022202893,
1.268911667980901,
6.372348750000001
],
[
-1.6... | [
[
4.395638004440578,
0,
1.2451829047068917e-15
],
[
-2.1978190022202884,
3.8067350039427033,
2.6915524443280845e-16
],
[
0,
0,
8.496465
]
] | [
60,
60,
28,
28,
50,
50,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.599898 | 0 | 0 | 194 | 194 | [
"H",
"Nd",
"Ni",
"Sn"
] |
mvc-5910 | mvc-5910 | Mg2MoWO6 | # generated using pymatgen
data_Mg2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67150836
_cell_length_b 5.67150836
_cell_length_c 5.67150784
_cell_angle_alpha 55.46886646
_cell_angle_beta 55.46886646
_cell_angle_gamma 55.46886940
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27874575
_cell_length_b 5.27874575
_cell_length_c 14.34916648
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.909797183051531,
3.3612134831460065,
7.676377833592712
],
[
1.72966732146742,
1.184118387281317,
2.3817822495751138
],
[
3.045114924701961,
2.0846647959246156,
5.551386058947764
],
[
6.215007320054056,
4.254751392609118,
5.193944862068221
],
[
... | [
[
4.672292327779086,
0,
2.4565908144258435
],
[
1.6903342924918756,
4.355810553255192,
2.4565908144258435
],
[
0,
0,
5.67150784
]
] | [
12,
12,
42,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.417821 | 2.0029 | 0.036489 | 146 | 146 | [
"Mg",
"Mo",
"O",
"W"
] |
mp-1106144 | mp-1106144 | Ce7Rh3 | # generated using pymatgen
data_Ce7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13704800
_cell_length_b 9.81497144
_cell_length_c 9.81497144
_cell_angle_alpha 120.01082142
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81416872
_cell_length_b 9.81416872
_cell_length_c 6.13704800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7098258184960002,
5.666800639603968,
0.0023561049179765
],
[
5.778349818496,
2.8322869393291437,
4.906734920276048
],
[
1.5077376785439995,
7.4074222748570495,
3.0178588218521787
],
[
1.5069950957359997,
7.408076704600627,
-3.015104642078402
],
[
... | [
[
6.137048,
0,
3.757858094706833e-16
],
[
-5.204190199606732e-16,
8.499087578933112,
-4.905880414805976
],
[
0,
0,
9.81497144
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.453656 | 0 | 0.008823 | 186 | 186 | [
"Ce",
"Rh"
] |
mp-1186754 | mp-1186754 | Pr3In | # generated using pymatgen
data_Pr3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25307904
_cell_length_b 7.25307904
_cell_length_c 5.66105500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000945
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25307904
_cell_length_b 7.25307904
_cell_length_c 5.66105500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4152637500000005,
1.105373147631384,
1.9145628176463154
],
[
1.4152637500000016,
4.070603810895328,
3.6265401913794295
],
[
1.4152637500000005,
1.105373147631383,
5.338516586980076
],
[
4.245791250000002,
5.175976958526711,
1.7119777383595045
],
[
... | [
[
5.661055,
0,
3.46639644277356e-16
],
[
2.4048580403438346e-15,
6.281350106158094,
-3.626538483994177
],
[
0,
0,
7.25307904
]
] | [
59,
59,
59,
59,
59,
59,
49,
49
] | [
1,
1,
1
] | -0.258886 | 0 | 0.014346 | 194 | 194 | [
"In",
"Pr"
] |
mp-1273567 | mp-1273567 | Li5Mn2CoO8 | # generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88823524
_cell_length_b 5.88334469
_cell_length_c 8.36155044
_cell_angle_alpha 89.59901198
_cell_angle_beta 89.58661782
_cell_angle_gamma 90.99568306
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88823524
_cell_length_b 5.88334469
_cell_length_c 8.36155044
_cell_angle_alpha 90.40098802
_cell_angle_beta 90.41338218
_cell_angle_gamma 90.99568306
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8308844933628885,
2.9831120093964874,
0.29190042033627306
],
[
1.41845772225147,
1.4705826389943688,
2.1110251786250265
],
[
1.367194847465932,
4.411800857746348,
6.312413283778143
],
[
-0.09648996210507474,
5.840377942262699,
3.9714920074466376
],
... | [
[
2.8881600675126555,
0,
0.02083809019914227
],
[
-0.10253504644032466,
5.882307026749369,
0.04117461180977101
],
[
0,
0,
8.36155044
]
] | [
3,
3,
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.999475 | 0.9203 | 0.073591 | 2 | 2 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-755768 | mp-755768 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69413500
_cell_length_b 5.63377327
_cell_length_c 7.66450121
_cell_angle_alpha 85.59539664
_cell_angle_beta 87.18235252
_cell_angle_gamma 87.16784950
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69413500
_cell_length_b 5.63377327
_cell_length_c 7.66450121
_cell_angle_alpha 85.59539664
_cell_angle_beta 87.18235252
_cell_angle_gamma 87.16784950
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.535584461528742,
4.65403550668877,
5.578188234993941
],
[
2.5914720238904407,
2.9086277024214415,
0.4070458448933505
],
[
2.476859717242209,
1.0197406611192523,
2.784317846368377
],
[
4.747720465494801,
1.833290941163691,
5.420975898120949
],
[
... | [
[
4.688459996910361,
0,
0.23075150182889945
],
[
0.2574083143508176,
5.6112333607688925,
0.43266891321631823
],
[
0,
0,
7.66450121
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.701207 | 0.5587 | 0.027574 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-23143 | mp-23143 | Ca2Cu(ClO)2 | # generated using pymatgen
data_Ca2Cu(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12907187
_cell_length_b 8.12907187
_cell_length_c 8.12907187
_cell_angle_alpha 152.38450617
_cell_angle_beta 152.38450617
_cell_angle_gamma 39.45206005
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ca2Cu(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88024600
_cell_length_b 3.88024600
_cell_length_c 15.30407200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.4032938931432635,
1.4907766917449505,
5.7098564692084635
],
[
2.1372214887089327,
2.2704580957928013,
0.5670594272735957
],
[
0,
0,
0
],
[
0.6457085737960581,
0.6859627168467726,
2.6273208308876987
],
[
2.894806808056138,
3.075272070690979,... | [
[
3.7681147261247165,
0,
-0.926077986559067
],
[
-0.2275993442725212,
3.7612347875377514,
-0.9260779869588749
],
[
0,
0,
8.12907187
]
] | [
20,
20,
29,
17,
17,
8,
8
] | [
1,
1,
1
] | -2.40744 | 0 | 0.019153 | 139 | 139 | [
"Ca",
"Cu",
"Cl",
"O"
] |
mp-1059528 | mp-1059528 | Pr | # generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71414912
_cell_length_b 3.71414912
_cell_length_c 6.44556477
_cell_angle_alpha 73.13988048
_cell_angle_beta 73.13988048
_cell_angle_gamma 59.96503431
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr
_... | # generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43422799
_cell_length_b 3.71218600
_cell_length_c 6.44556477
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.56316809
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr
... | [
[
3.883462456609854,
2.3107157686248367,
6.416215357663769
],
[
1.2891297137585318,
0.8585947407969456,
2.1565345106425364
]
] | [
[
3.5545856235953117,
0,
1.0701616303325554
],
[
1.6180065467730744,
3.169310509421783,
1.0641566590802716
],
[
0,
0,
6.438431578893479
]
] | [
59,
59
] | [
1,
1,
1
] | 0.009695 | 0 | 0.009695 | 12 | 12 | [
"Pr"
] |
mp-753234 | mp-753234 | LiMn7O12 | # generated using pymatgen
data_LiMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17499403
_cell_length_b 5.17499403
_cell_length_c 9.98316761
_cell_angle_alpha 83.90584038
_cell_angle_beta 83.90584038
_cell_angle_gamma 119.42770785
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21969400
_cell_length_b 8.93739601
_cell_length_c 9.98316761
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.15207322
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.554473183414377,
0.33758403990539704,
9.433776198432653
],
[
-2.0073288275151033,
4.083990954928555,
4.442192393432654
],
[
-0.6463568502626089,
3.306955192764612,
-0.5493914115673466
],
[
0.599209981111541,
2.5958090499198354,
4.442192393432654
],
... | [
[
5.145748953012736,
0,
-0.5493914115673466
],
[
-2.615710854529284,
4.431341671878773,
-0.5493914115673467
],
[
0,
0,
9.98316761
]
] | [
3,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.93384 | 0.4011 | 0.070046 | 5 | 5 | [
"Li",
"Mn",
"O"
] |
mp-1080654 | mp-1080654 | LaPdPb | # generated using pymatgen
data_LaPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90991446
_cell_length_b 7.90991446
_cell_length_c 4.22817800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000387
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90991446
_cell_length_b 7.90991446
_cell_length_c 4.22817800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.114089000000001,
4.036821811791193,
5.579254482067845
],
[
2.1140890000000008,
2.813364785196073,
1.6242971694303652
],
[
2.114089,
4.019355733076929e-16,
4.661320501192461
],
[
4.228178000000001,
2.2833955323290893,
3.954957384230224
],
[
4.22... | [
[
4.228178,
0,
2.5890123269626288e-16
],
[
2.6226409987034367e-15,
6.850186596987267,
-3.954956767309331
],
[
0,
0,
7.90991446
]
] | [
57,
57,
57,
46,
46,
46,
82,
82,
82
] | [
1,
1,
1
] | -0.770372 | 0 | 0 | 189 | 189 | [
"La",
"Pb",
"Pd"
] |
mp-754694 | mp-754694 | Na4WO4 | # generated using pymatgen
data_Na4WO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70313177
_cell_length_b 5.70313177
_cell_length_c 5.70313177
_cell_angle_alpha 100.65057598
_cell_angle_beta 100.65057598
_cell_angle_gamma 129.07684519
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na4WO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28208001
_cell_length_b 7.28208001
_cell_length_c 4.90361800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.338356349805927,
1.0778219521825974,
2.8923600409034806
],
[
3.963986306634681,
3.113139160427044,
3.081230639135472
],
[
2.6770358960253615,
2.036068992634793,
5.784041315390685
],
[
5.3026658528541155,
4.071386200879239,
5.972911913622677
],
[
... | [
[
4.427348135096515,
0,
2.108093456345924
],
[
2.2136740675635282,
5.149208153061838,
1.054046728180233
],
[
0,
0,
5.70313177
]
] | [
11,
11,
11,
11,
74,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.853328 | 3.3935 | 0.053522 | 87 | 87 | [
"Na",
"O",
"W"
] |
mp-2026 | mp-2026 | PrTl3 | # generated using pymatgen
data_PrTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86537500
_cell_length_b 4.86537500
_cell_length_c 4.86537500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86537500
_cell_length_b 4.86537500
_cell_length_c 4.86537500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
-1.4895914801003885e-16,
2.4326875,
2.4326875
],
[
2.4326875,
2.4326875,
2.979182960200777e-16
],
[
2.4326875,
0,
2.4326875
]
] | [
[
4.865375,
0,
2.979182960200777e-16
],
[
-2.979182960200777e-16,
4.865375,
2.979182960200777e-16
],
[
0,
0,
4.865375
]
] | [
59,
81,
81,
81
] | [
1,
1,
1
] | -0.336073 | 0 | 0 | 221 | 221 | [
"Pr",
"Tl"
] |
mp-865364 | mp-865364 | DyTaRu2 | # generated using pymatgen
data_DyTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63105444
_cell_length_b 4.63105444
_cell_length_c 4.63105444
_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_DyTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54930000
_cell_length_b 6.54930000
_cell_length_c 6.54930000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.673740527565811,
1.890620058175083,
4.63105444
],
[
1.3368702637829053,
0.9453100290875408,
2.31552722
],
[
4.010610791348716,
2.8359300872626236,
6.94658166
]
] | [
[
4.010610791348717,
0,
2.3155272200000003
],
[
1.3368702637829049,
3.781240116350165,
2.3155272200000003
],
[
0,
0,
4.631054439999999
]
] | [
66,
73,
44,
44
] | [
1,
1,
1
] | -0.362179 | 0 | 0 | 225 | 225 | [
"Dy",
"Ta",
"Ru"
] |
mp-1079656 | mp-1079656 | TmAgS2 | # generated using pymatgen
data_TmAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09818871
_cell_length_b 7.09818871
_cell_length_c 7.09818871
_cell_angle_alpha 135.45288969
_cell_angle_beta 135.45288969
_cell_angle_gamma 64.82732007
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38084000
_cell_length_b 5.38084000
_cell_length_c 11.98458400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5416003946380337,
1.246063188339385,
1.5484907098239513
],
[
0.015929493586508005,
0.018869332723943037,
0.03889123814084946
],
[
0.48939856851968694,
3.5288695634535405,
1.1948475421170093
],
[
1.9430749864146044,
2.3016757078380983,
4.743941896946644... | [
[
4.979347318946443,
0,
-2.0394948834872633
],
[
-0.8353583526332259,
4.908775422461768,
-2.0394948828058035
],
[
0,
0,
7.09818871
]
] | [
69,
69,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.552238 | 1.044 | 0.017533 | 109 | 109 | [
"Ag",
"S",
"Tm"
] |
mp-754903 | mp-754903 | Y(BO2)3 | # generated using pymatgen
data_Y(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29391737
_cell_length_b 6.29391737
_cell_length_c 6.28516107
_cell_angle_alpha 62.88425224
_cell_angle_beta 62.88425224
_cell_angle_gamma 79.00791031
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71253000
_cell_length_b 8.00751800
_cell_length_c 6.28516107
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.20824987
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2341187661750306,
3.941292181655757,
3.4255791551911727
],
[
4.96863856208239,
1.659544800249462,
6.933132106031532
],
[
2.136151395906968,
1.5837150683514472,
5.569742112960529
],
[
2.7323788180667443,
0.8934511161905023,
3.19318742969744
],
[
... | [
[
5.5943437083510155,
0,
2.864710831598358
],
[
2.608413619906404,
5.6008369819052195,
1.2000830596243461
],
[
0,
0,
6.29391737
]
] | [
39,
39,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.15707 | 5.4641 | 0.00735 | 15 | 15 | [
"B",
"O",
"Y"
] |
mp-1227198 | mp-1227198 | CaLaGaCuO5 | # generated using pymatgen
data_CaLaGaCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94948348
_cell_length_b 8.94948348
_cell_length_c 5.30711110
_cell_angle_alpha 72.69743403
_cell_angle_beta 72.69743403
_cell_angle_gamma 128.85261605
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CaLaGaCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72647600
_cell_length_b 16.14542000
_cell_length_c 5.30711110
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.55024932
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.324058202407413,
2.204859872437675,
0.36719300053580595
],
[
3.0598809886431724,
0.7222890711141724,
5.228566519688934
],
[
0.21652762165083791,
3.059427520727328,
5.1348311534791105
],
[
1.5439811409034514,
4.616205958378455,
0.4778384118409867
],
... | [
[
5.069699119632607,
0,
-1.5695792634141097
],
[
-0.5583412493650683,
5.290719829432849,
-1.7481195927346542
],
[
0,
0,
8.944632171372756
]
] | [
20,
20,
57,
57,
31,
31,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.650034 | 0 | 0.06703 | 8 | 8 | [
"Ca",
"Cu",
"Ga",
"La",
"O"
] |
mp-1100166 | mp-1100166 | YMg3 | # generated using pymatgen
data_YMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05755200
_cell_length_b 5.05755200
_cell_length_c 3.96821700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YM... | # generated using pymatgen
data_YMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05755200
_cell_length_b 5.05755200
_cell_length_c 3.96821700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YM... | [
[
1.9841085,
0,
1.214916061843028e-16
],
[
5.929630933700192e-33,
2.4987263859374262e-33,
2.528776
],
[
-1.5484287170803238e-16,
2.528776,
1.5484287170803238e-16
],
[
1.9841084999999998,
2.528776,
2.5287760000000006
]
] | [
[
3.968217,
0,
2.429832123686056e-16
],
[
-3.0968574341606476e-16,
5.057552,
3.0968574341606476e-16
],
[
0,
0,
5.057552
]
] | [
39,
12,
12,
12
] | [
1,
1,
1
] | -0.05946 | 0 | 0.031334 | 123 | 123 | [
"Mg",
"Y"
] |
mp-867238 | mp-867238 | SmPb3 | # generated using pymatgen
data_SmPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99442800
_cell_length_b 4.99442800
_cell_length_c 4.99442800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SmPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99442800
_cell_length_b 4.99442800
_cell_length_c 4.99442800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.497214,
2.497214,
2.4972140000000005
],
[
2.497214,
0,
1.5291025659429793e-16
],
[
-1.5291025659429793e-16,
2.497214,
1.5291025659429793e-16
],
[
0,
0,
2.497214
]
] | [
[
4.994428,
0,
3.0582051318859586e-16
],
[
-3.0582051318859586e-16,
4.994428,
3.0582051318859586e-16
],
[
0,
0,
4.994428
]
] | [
62,
82,
82,
82
] | [
1,
1,
1
] | -0.342278 | 0 | 0 | 221 | 221 | [
"Pb",
"Sm"
] |
mp-9143 | mp-9143 | LiPF6 | # generated using pymatgen
data_LiPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17418243
_cell_length_b 5.17418243
_cell_length_c 5.17418229
_cell_angle_alpha 58.06191383
_cell_angle_beta 58.06191383
_cell_angle_gamma 58.06191010
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02187612
_cell_length_b 5.02187612
_cell_length_c 12.85658390
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9550401430534863,
2.0598714720623246,
5.024117714209556
],
[
0,
0,
0
],
[
2.5337636522051135,
3.2268092597003517,
6.6887128118281405
],
[
1.0403452971183254,
1.260876166249958,
5.099252402044268
],
[
3.6382811681483496,
0.5398593548839822,
... | [
[
4.390915892961838,
0,
2.4370265692095567
],
[
1.519164393145134,
4.119742944124649,
2.4370265692095563
],
[
0,
0,
5.17418229
]
] | [
3,
15,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.041389 | 7.63 | 0 | 148 | 148 | [
"F",
"Li",
"P"
] |
mp-29652 | mp-29652 | TaSe3 | # generated using pymatgen
data_TaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51916100
_cell_length_b 10.37456500
_cell_length_c 10.89654300
_cell_angle_alpha 70.68957190
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37456500
_cell_length_b 3.51916100
_cell_length_c 10.89654300
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.31042810
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6393707499999994,
6.153433832635961,
-0.08314643960565589
],
[
0.8797902500000002,
3.6374662407722527,
7.548964342521946
],
[
2.6393707499999994,
9.380024951827638,
3.9811631868144057
],
[
0.8797902500000004,
0.410875121580576,
3.4846547161018826
],
... | [
[
3.519161,
0,
2.1548646271670992e-16
],
[
-5.995197217835477e-16,
9.790900073408213,
-3.4307250970837115
],
[
0,
0,
10.896543
]
] | [
73,
73,
73,
73,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.007309 | 0 | 0 | 11 | 11 | [
"Ta",
"Se"
] |
mp-865236 | mp-865236 | Tm2ZnOs | # generated using pymatgen
data_Tm2ZnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84197591
_cell_length_b 4.84197591
_cell_length_c 4.84197591
_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_Tm2ZnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84758800
_cell_length_b 6.84758800
_cell_length_c 6.84758800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.193274142572273,
2.9650925815870615,
7.262963865000001
],
[
1.397758047524091,
0.9883641938623536,
2.4209879549999993
],
[
0,
0,
0
],
[
2.7955160950481823,
1.9767283877247082,
4.8419759099999995
]
] | [
[
4.193274142572274,
0,
2.420987955
],
[
1.3977580475240905,
3.9534567754494145,
2.420987955
],
[
0,
0,
4.8419759099999995
]
] | [
69,
69,
30,
76
] | [
1,
1,
1
] | -0.346594 | 0 | 0.006194 | 225 | 225 | [
"Os",
"Tm",
"Zn"
] |
mp-1181515 | mp-1181515 | Dy4Ge6Rh7 | # generated using pymatgen
data_Dy4Ge6Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29068336
_cell_length_b 7.29068336
_cell_length_c 7.29068336
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Dy4Ge6Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41855600
_cell_length_b 8.41855600
_cell_length_c 8.41855600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7184305481133044,
2.9764090179508544,
1.2151138930639616
],
[
-1.7184305481133046,
2.9764090179508544,
-1.2151138930639611
],
[
2.6892773330673807e-17,
4.657964975483437e-17,
3.64534168
],
[
-6.252097770313883e-17,
5.952818035901708,
3.6453416800000005... | [
[
6.873722192453219,
0,
-2.4302277877441543
],
[
-3.4368610962266097,
5.952818035901709,
-2.4302277861279227
],
[
0,
0,
7.29068336
]
] | [
66,
66,
66,
66,
32,
32,
32,
32,
32,
32,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.942079 | 0 | 0 | 229 | 229 | [
"Dy",
"Ge",
"Rh"
] |
mp-1228901 | mp-1228901 | AlAg | # generated using pymatgen
data_AlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96689573
_cell_length_b 2.96689573
_cell_length_c 4.42762800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999408
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96689573
_cell_length_b 2.96689573
_cell_length_c 4.42762800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
0,
0,
2.213814
],
[
-3.5782339886662514e-17,
1.712937997281378,
4.427628
]
] | [
[
2.9668959954801064,
0,
8.404532333834284e-16
],
[
-1.4834479977400532,
2.569406995922067,
1.816699679574225e-16
],
[
0,
0,
4.427628
]
] | [
13,
47
] | [
1,
1,
1
] | -0.039707 | 0 | 0.0169 | 187 | 187 | [
"Ag",
"Al"
] |
mp-545788 | mp-545788 | Ba3ZnN2O | # generated using pymatgen
data_Ba3ZnN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14976700
_cell_length_b 4.14976700
_cell_length_c 9.29283100
_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_Ba3ZnN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14976700
_cell_length_b 4.14976700
_cell_length_c 9.29283100
_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,
2.024768482435
],
[
0,
0,
7.268062517564999
],
[
2.0748835,
2.0748835,
4.6464155
],
[
2.0748835,
2.0748835,
2.540999436878657e-16
],
[
2.0748835,
2.0748835,
7.43928292874
],
[
2.0748835,
2.0748835,
1.85354807126
],... | [
[
4.149767,
0,
2.540999436878657e-16
],
[
-2.540999436878657e-16,
4.149767,
2.540999436878657e-16
],
[
0,
0,
9.292831
]
] | [
56,
56,
56,
30,
7,
7,
8
] | [
1,
1,
1
] | -1.204801 | 0.6619 | 0.007383 | 123 | 123 | [
"Ba",
"Zn",
"N",
"O"
] |
mp-5878 | mp-5878 | KZnF3 | # generated using pymatgen
data_KZnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13158000
_cell_length_b 4.13158000
_cell_length_c 4.13158000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KZnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13158000
_cell_length_b 4.13158000
_cell_length_c 4.13158000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0,
0,
0
],
[
2.06579,
2.06579,
2.0657900000000002
],
[
-1.2649315556053052e-16,
2.06579,
2.06579
],
[
2.06579,
0,
2.06579
],
[
2.06579,
2.06579,
2.5298631112106105e-16
]
] | [
[
4.13158,
0,
2.5298631112106105e-16
],
[
-2.5298631112106105e-16,
4.13158,
2.5298631112106105e-16
],
[
0,
0,
4.13158
]
] | [
19,
30,
9,
9,
9
] | [
1,
1,
1
] | -2.818 | 3.7864 | 0 | 221 | 221 | [
"K",
"Zn",
"F"
] |
mp-1220340 | mp-1220340 | Nd2Ge3Pd | # generated using pymatgen
data_Nd2Ge3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19507900
_cell_length_b 4.34809900
_cell_length_c 7.38142300
_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_Nd2Ge3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19507900
_cell_length_b 4.34809900
_cell_length_c 7.38142300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3312213806814518e-16,
2.1740495,
7.358821082774
],
[
0,
0,
3.699805413136
],
[
2.0975395,
0,
6.167171535077
],
[
2.0975395,
0,
1.278706050559
],
[
2.0975395,
2.1740495,
4.888207134713
],
[
2.0975395,
2.1740495,
2.442269... | [
[
4.195079,
0,
2.5687450347601396e-16
],
[
-2.6624427613629037e-16,
4.348099,
2.6624427613629037e-16
],
[
0,
0,
7.381423
]
] | [
60,
60,
32,
32,
32,
46
] | [
1,
1,
1
] | -0.81767 | 0 | 0 | 25 | 25 | [
"Ge",
"Nd",
"Pd"
] |
mp-1206945 | mp-1206945 | Gd2Ni2Sn | # generated using pymatgen
data_Gd2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49669796
_cell_length_b 5.49669796
_cell_length_c 5.49669796
_cell_angle_alpha 134.00794913
_cell_angle_beta 117.28508896
_cell_angle_gamma 81.18894878
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Gd2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29476000
_cell_length_b 5.72069600
_cell_length_c 8.34766001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.03714078115156,
3.3207815643499097,
6.977351558583415
],
[
1.1797031469393955,
1.3981413595993957,
2.716955399375266
],
[
2.8745024473333456,
3.3533138189876155,
4.22018622382613
],
[
2.3423414807576095,
1.36560910496169,
5.474120734132551
],
[
... | [
[
3.9534638260641386,
0,
1.6778221778213145
],
[
1.2633801020268176,
4.718922923949306,
2.5197868201688443
],
[
0,
0,
5.496697959968523
]
] | [
64,
64,
28,
28,
50
] | [
1,
1,
1
] | -0.5809 | 0 | 0 | 71 | 71 | [
"Gd",
"Ni",
"Sn"
] |
mp-6389 | mp-6389 | NaLa2RuO6 | # generated using pymatgen
data_NaLa2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01683200
_cell_length_b 5.63976900
_cell_length_c 9.81770555
_cell_angle_alpha 55.57477901
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaLa2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63976900
_cell_length_b 6.01683200
_cell_length_c 9.81770555
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.42522099
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.8197122120025964,
3.008416,
4.018215848869821
],
[
5.537491827541299,
3.4152019778559994,
6.040465699451774
],
[
2.9216448084664908,
0.406785977856,
6.014181847157688
],
[
0.10193259646389406,
2.601630022144,
1.995965998287... | [
[
5.639424424005193,
0,
-0.062342114936105204
],
[
-3.6842470249036837e-16,
6.016832,
3.6842470249036837e-16
],
[
0,
0,
8.098773812675747
]
] | [
11,
11,
57,
57,
57,
57,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.794109 | 0.5039 | 0 | 14 | 14 | [
"La",
"Na",
"O",
"Ru"
] |
mp-1188522 | mp-1188522 | Pr5Si2Ge | # generated using pymatgen
data_Pr5Si2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90005500
_cell_length_b 8.99013376
_cell_length_c 7.90005500
_cell_angle_alpha 116.06392521
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.06392521
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr5Si2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90005500
_cell_length_b 7.90005500
_cell_length_c 14.08787601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.6994503128558573,
3.445291452090506,
-3.471076104047129
],
[
2.784239369234388,
2.214151004600485,
-0.1320551648751924
],
[
4.183225450867853,
6.678380513063856,
-3.6031312689223234
],
[
0.8859519914785666,
5.659442456690992,
... | [
[
7.096654118874471,
0,
-3.4710761040471296
],
[
-1.6977534931627571,
6.890582904181014,
-3.4710761040471296
],
[
0,
0,
8.990133759999999
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
14,
14,
14,
14,
32,
32
] | [
1,
1,
1
] | -0.618682 | 0 | 0 | 140 | 140 | [
"Ge",
"Pr",
"Si"
] |
mp-24095 | mp-24095 | PrH2 | # generated using pymatgen
data_PrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93210484
_cell_length_b 3.93210484
_cell_length_c 3.93210484
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | # generated using pymatgen
data_PrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56083599
_cell_length_b 5.56083599
_cell_length_c 5.56083599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | [
[
0,
0,
0
],
[
3.4053026817837453,
2.4079126182820216,
5.89815726
],
[
1.1351008939279148,
0.8026375394273404,
1.966052419999999
]
] | [
[
3.4053026817837457,
0,
1.9660524199999996
],
[
1.1351008939279144,
3.210550157709363,
1.9660524200000002
],
[
0,
0,
3.9321048399999996
]
] | [
59,
1,
1
] | [
1,
1,
1
] | -0.724931 | 0 | 0 | 225 | 225 | [
"Pr",
"H"
] |
mp-11990 | mp-11990 | Pr2CdNi2 | # generated using pymatgen
data_Pr2CdNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55563800
_cell_length_b 7.55563800
_cell_length_c 3.87191700
_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_Pr2CdNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55563800
_cell_length_b 7.55563800
_cell_length_c 3.87191700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9359584999999997,
2.4355976874900005,
6.2134166874900005
],
[
1.9359584999999995,
6.2134166874900005,
5.120040312510001
],
[
1.9359585,
1.3422213125100002,
2.4355976874900005
],
[
1.9359584999999997,
5.120040312510001,
1.3422213125100007
],
[
0... | [
[
3.871917,
0,
2.370865380307111e-16
],
[
-4.626493946108055e-16,
7.555638,
4.626493946108055e-16
],
[
0,
0,
7.555638
]
] | [
59,
59,
59,
59,
48,
48,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.337239 | 0 | 0 | 127 | 127 | [
"Cd",
"Ni",
"Pr"
] |
mp-505632 | mp-505632 | CsFeS2 | # generated using pymatgen
data_CsFeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48089601
_cell_length_b 7.48089601
_cell_length_c 7.48089601
_cell_angle_alpha 137.49370967
_cell_angle_beta 123.26931669
_cell_angle_gamma 73.39462276
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsFeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42348800
_cell_length_b 7.10822800
_cell_length_c 11.99642001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.012429466254653675,
4.110857843913428,
-0.031957123476928355
],
[
3.753573889362134,
2.0044607987296055,
2.169834906894004
],
[
3.7740260857142873,
1.1443419100836685e-16,
-1.4678769822723547
],
[
1.28059950186418,
9.9841156680791e-18,
6.9828171706906... | [
[
5.054625587578467,
0,
-1.9659558215817294
],
[
-1.3134811644709872,
6.115318642643033,
-3.3770624050011953
],
[
0,
0,
7.48089601
]
] | [
55,
55,
26,
26,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.027873 | 0 | 0 | 71 | 71 | [
"Cs",
"Fe",
"S"
] |
mp-582389 | mp-582389 | Eu2B5Os3 | # generated using pymatgen
data_Eu2B5Os3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74519979
_cell_length_b 5.74519979
_cell_length_c 8.07615672
_cell_angle_alpha 57.56334164
_cell_angle_beta 57.56334164
_cell_angle_gamma 41.53385558
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu2B5Os3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.74387401
_cell_length_b 4.07412000
_cell_length_c 8.07615672
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.00414691
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.451686235727757,
2.337181987751139,
3.2748693261818245
],
[
3.399569911030204,
3.0015314933378536,
6.712834565807726
],
[
1.954864338314885,
2.669356740544497,
4.390741514893243
],
[
4.214967441234873,
5.225618174705604,
4.075431490070592
],
[
... | [
[
3.895775482857513,
0,
1.1922194371333716
],
[
1.773324359585538,
5.338713481088994,
1.1665246287821003
],
[
0,
0,
6.961157183874815
]
] | [
63,
63,
5,
5,
5,
5,
5,
76,
76,
76
] | [
1,
1,
1
] | -0.389478 | 0 | 0 | 5 | 5 | [
"B",
"Eu",
"Os"
] |
mp-1215432 | mp-1215432 | YbTmSe2 | # generated using pymatgen
data_YbTmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11826240
_cell_length_b 7.11826240
_cell_length_c 7.11826186
_cell_angle_alpha 33.11568494
_cell_angle_beta 33.11568494
_cell_angle_gamma 33.11568541
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbTmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05716989
_cell_length_b 4.05716989
_cell_length_c 20.16544152
_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
],
[
2.8307570832137516,
1.7307306516228844,
4.715355533651528
],
[
1.4038969908773609,
0.8583454822884597,
2.396295624989594
],
[
4.257617175550143,
2.60311582095731,
7.034415442313462
]
] | [
[
3.888929331984131,
0,
1.156224603651528
],
[
1.7725848344433728,
3.4614613032457693,
1.156224603651528
],
[
0,
0,
7.11826186
]
] | [
70,
69,
34,
34
] | [
1,
1,
1
] | -2.113007 | 0 | 0 | 166 | 166 | [
"Se",
"Tm",
"Yb"
] |
mp-1189757 | mp-1189757 | Dy2SnS5 | # generated using pymatgen
data_Dy2SnS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82078000
_cell_length_b 7.74016300
_cell_length_c 11.35797700
_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_Dy2SnS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82078000
_cell_length_b 7.74016300
_cell_length_c 11.35797700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9103899999999998,
4.120057804248,
1.9560707989400006
],
[
1.9103899999999998,
3.620105195752,
9.40190620106
],
[
1.9103899999999996,
7.490186695752,
7.635059298940001
],
[
1.91039,
0.249976304248,
3.7229177010600005
],
[
-2.3697414607071935e-16... | [
[
3.82078,
0,
2.339552998623112e-16
],
[
-4.739482921414387e-16,
7.740163,
4.739482921414387e-16
],
[
0,
0,
11.357977
]
] | [
66,
66,
66,
66,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.724736 | 0.1799 | 0.022871 | 55 | 55 | [
"Dy",
"S",
"Sn"
] |
mp-29297 | mp-29297 | Cd3(ClO)2 | # generated using pymatgen
data_Cd3(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83139600
_cell_length_b 6.54679300
_cell_length_c 6.76852371
_cell_angle_alpha 63.87090414
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cd3(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54679300
_cell_length_b 6.83139600
_cell_length_c 6.76852371
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.12909586
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.166751420544377,
1.3956665711165057,
0.866453280264001
],
[
1.889629078352691,
1.6427374309484175,
4.282151280263999
],
[
0.39921657724975795,
4.681141433013341,
5.964942719736
],
[
1.6763389194414438,
4.43407057318143,
2.5492447197360004
],
[
... | [
[
6.546793000000001,
0,
4.0087545460651495e-16
],
[
-2.980825002205866,
6.0768080041298465,
4.1445254482022343e-16
],
[
0,
0,
6.831396
]
] | [
48,
48,
48,
48,
48,
48,
17,
17,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.435819 | 1.7241 | 0 | 14 | 14 | [
"Cd",
"Cl",
"O"
] |
mp-1227141 | mp-1227141 | CaNdCrO4 | # generated using pymatgen
data_CaNdCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54716764
_cell_length_b 6.54716764
_cell_length_c 5.65095800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.98632752
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaNdCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43155400
_cell_length_b 11.91468999
_cell_length_c 5.65095800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.979881051676034,
2.7160764531200003,
-0.010482380471190485
],
[
1.9623539421973981,
5.54155545312,
4.304631582769139
],
[
4.389490489923631,
2.9305529130520003,
3.081645485338503
],
[
0.5527445039497976,
0.10507391305199999,
1.212503716959444
],
[
... | [
[
4.942234993873428,
0,
-2.253018437702052
],
[
2.1635080917750836e-15,
5.650958,
3.4602138134080647e-16
],
[
0,
0,
6.54716764
]
] | [
20,
20,
60,
60,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.14234 | 2.7239 | 0.04641 | 36 | 36 | [
"Ca",
"Cr",
"Nd",
"O"
] |
mp-1113570 | mp-1113570 | Cs2CeAgCl6 | # generated using pymatgen
data_Cs2CeAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81563852
_cell_length_b 7.81563852
_cell_length_c 7.81563852
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2CeAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05298199
_cell_length_b 11.05298199
_cell_length_c 11.05298199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.256180501705404,
1.5953605323367586,
3.907819259999998
],
[
6.768541505116211,
4.786081597010275,
11.723457779999999
],
[
4.512361003410806,
3.1907210646735162,
7.815638519999998
],
[
0,
0,
0
],
[
3.3888914102255976,
4.779547000269824,
... | [
[
6.768541505116213,
0,
3.9078192599999992
],
[
2.256180501705403,
6.381442129347034,
3.907819259999999
],
[
0,
0,
7.815638519999999
]
] | [
55,
55,
58,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.186014 | 0.3084 | 0.024844 | 225 | 225 | [
"Ag",
"Ce",
"Cl",
"Cs"
] |
mp-1104916 | mp-1104916 | V2Pb(OF4)2 | # generated using pymatgen
data_V2Pb(OF4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17209300
_cell_length_b 5.62683631
_cell_length_c 7.52897453
_cell_angle_alpha 73.35068211
_cell_angle_beta 72.45787459
_cell_angle_gamma 89.44150652
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_V2Pb(OF4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17209300
_cell_length_b 5.62683631
_cell_length_c 7.52897453
_cell_angle_alpha 106.64931789
_cell_angle_beta 107.54212541
_cell_angle_gamma 89.44150652
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.9413529239022185,
3.4785568263814906,
7.685921476527984
],
[
1.538120700907543,
1.8933915543102195,
3.014120235211808
],
[
0,
0,
0
],
[
2.8230592883466725,
3.8026088685499566,
6.132108528517889
],
[
1.656414336463088,
1.5693395121417535,
... | [
[
4.931567949034582,
0,
1.5589046041063093
],
[
-0.4520943242248207,
5.37194838069171,
1.6121625776334825
],
[
0,
0,
7.52897453
]
] | [
23,
23,
82,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.757491 | 3.4497 | 0 | 2 | 2 | [
"F",
"O",
"Pb",
"V"
] |
mp-983428 | mp-983428 | PmDyIn2 | # generated using pymatgen
data_PmDyIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38582022
_cell_length_b 5.38582022
_cell_length_c 5.38582022
_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_PmDyIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61670000
_cell_length_b 7.61670000
_cell_length_c 7.61670000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1095047538239315,
2.198751897560706,
5.385820220000001
],
[
0,
0,
0
],
[
1.5547523769119667,
1.099375948780353,
2.692910110000002
],
[
4.664257130735895,
3.2981278463410595,
8.07873033
]
] | [
[
4.664257130735894,
0,
2.6929101100000006
],
[
1.5547523769119649,
4.3975037951214135,
2.6929101100000006
],
[
0,
0,
5.38582022
]
] | [
61,
66,
49,
49
] | [
1,
1,
1
] | -0.473179 | 0 | 0 | 225 | 225 | [
"Pm",
"Dy",
"In"
] |
mp-7003 | mp-7003 | CePPd | # generated using pymatgen
data_CePPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21129076
_cell_length_b 4.21129076
_cell_length_c 7.86339800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001194
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CePPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21129076
_cell_length_b 4.21129076
_cell_length_c 7.86339800
_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,
3.931699
],
[
0,
0,
0
],
[
2.1056449999877733,
1.2156950000942701,
1.965849500000001
],
[
6.58314514013564e-16,
2.4313900001885407,
5.897548500000001
],
[
2.1056449999877733,
1.2156950000942701,
5.897548500000001
],
[
6.5831... | [
[
4.211289999975546,
0,
1.1929613652068706e-15
],
[
-2.1056449999877724,
3.647085000282811,
2.578671874756412e-16
],
[
0,
0,
7.863398
]
] | [
58,
58,
15,
15,
46,
46
] | [
1,
1,
1
] | -1.205448 | 0 | 0 | 194 | 194 | [
"Ce",
"P",
"Pd"
] |
mp-1209013 | mp-1209013 | Sr2EuTaO6 | # generated using pymatgen
data_Sr2EuTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87880771
_cell_length_b 6.07549900
_cell_length_c 8.39717027
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.04397225
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2EuTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87880771
_cell_length_b 6.07549900
_cell_length_c 10.24680812
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.96611926
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.07429634995885975,
2.749795149396,
2.1286340410870666
],
[
5.804509628745042,
3.325703850604,
6.264024476404345
],
[
2.865106639393091,
5.787544649396,
2.0676952176586396
],
[
3.0136993393108114,
0.287954350604,
6.324963299832772
],
[
0,
0,... | [
[
5.878805978703903,
0,
-0.004511752508588586
],
[
-3.7201702017864724e-16,
6.075499,
3.7201702017864724e-16
],
[
0,
0,
8.39717027
]
] | [
38,
38,
38,
38,
63,
63,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.35795 | 0 | 0.004891 | 14 | 14 | [
"Eu",
"O",
"Sr",
"Ta"
] |
mp-1174251 | mp-1174251 | Li6Mn3CoO10 | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87245036
_cell_length_b 8.52079177
_cell_length_c 7.75964455
_cell_angle_alpha 73.73205575
_cell_angle_beta 79.33367851
_cell_angle_gamma 90.00000359
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.25114313
_cell_length_b 2.87245036
_cell_length_c 8.52079177
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.56213224
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-0.0000015747503010383416,
5.853971308531917,
4.231920850613819
],
[
-7.163134367529048e-8,
3.0270887427171465,
0.03567040525575959
],
[
1.4362250081596977,
7.26184663898371,
1.868740773258161
],
[
1.436225075560768,
4.413526202450284,
6.534729195489274
... | [
[
2.8724503599999944,
0,
1.7998004220176118e-7
],
[
-1.4362253529607367,
7.309195608133195,
-2.1737068836422915
],
[
0,
0,
8.52079177
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.028131 | 1.1207 | 0.062409 | 8 | 8 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-19966 | mp-19966 | GdTl | # generated using pymatgen
data_GdTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85820900
_cell_length_b 3.85820900
_cell_length_c 3.85820900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | # generated using pymatgen
data_GdTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85820900
_cell_length_b 3.85820900
_cell_length_c 3.85820900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | [
[
0,
0,
0
],
[
1.9291044999999998,
1.9291045,
1.9291045000000002
]
] | [
[
3.858209,
0,
2.362471651145755e-16
],
[
-2.362471651145755e-16,
3.858209,
2.362471651145755e-16
],
[
0,
0,
3.858209
]
] | [
64,
81
] | [
1,
1,
1
] | -0.380423 | 0 | 0 | 221 | 221 | [
"Gd",
"Tl"
] |
mp-1069765 | mp-1069765 | SmSi3Rh | # generated using pymatgen
data_SmSi3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75015759
_cell_length_b 5.75015759
_cell_length_c 5.75015759
_cell_angle_alpha 137.10139625
_cell_angle_beta 137.10139625
_cell_angle_gamma 62.28207786
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SmSi3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20541000
_cell_length_b 4.20541000
_cell_length_c 9.84308400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.306784605669401,
3.8635315101836007,
2.6664365719348915
],
[
1.3718474843403434,
1.6028186334930916,
3.491695076833303
],
[
0.5693513660429251,
2.9517880075356677,
1.449141676119857
],
[
2.828523216172028,
1.0181698462453517,
1.449141676367251
],
[... | [
[
3.9141496216689387,
0,
-1.5378250942544733
],
[
-0.6041940785892671,
3.867236322580632,
-1.5378250947492618
],
[
0,
0,
5.75015759
]
] | [
62,
14,
14,
14,
45
] | [
1,
1,
1
] | -0.794073 | 0 | 0 | 107 | 107 | [
"Rh",
"Si",
"Sm"
] |
mp-12382 | mp-12382 | ErSi2Ni | # generated using pymatgen
data_ErSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49276983
_cell_length_b 8.49276983
_cell_length_c 3.94250700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.10226723
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95045400
_cell_length_b 16.51976001
_cell_length_c 3.94250700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9568802500000007,
3.4370912597775245,
5.880242157943644
],
[
0.9856267499999997,
0.40503288524402714,
1.6937410371526243
],
[
2.95688025,
0.9634933139711994,
4.029075722856416
],
[
0.98562675,
2.878630831050352,
3.544907472239852
],
[
0.9856267... | [
[
3.942507,
0,
2.414089289083017e-16
],
[
6.178606860478639e-16,
3.8421241450215518,
-0.9187866349037326
],
[
0,
0,
8.49276983
]
] | [
68,
68,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.823977 | 0 | 0 | 63 | 63 | [
"Er",
"Si",
"Ni"
] |
mp-1113792 | mp-1113792 | Rb2CrAgF6 | # generated using pymatgen
data_Rb2CrAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20715900
_cell_length_b 6.20715979
_cell_length_c 6.20715903
_cell_angle_alpha 60.00000139
_cell_angle_beta 59.99999486
_cell_angle_gamma 59.99999887
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2CrAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77824872
_cell_length_b 8.77824872
_cell_length_c 8.77824872
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.375557788321654,
3.8010929970473124,
9.31074028171238
],
[
1.7918525961072163,
1.2670309990157729,
3.103580093904125
],
[
0,
0,
0
],
[
3.583705192214436,
2.5340619980315426,
6.207160187808254
],
[
2.5854784659706125,
3.9457676646389297,
... | [
[
5.375557752013934,
0,
3.1035804344910662
],
[
1.7918526324149369,
5.068123996063083,
3.103580652143336
],
[
0,
0,
6.207159288982104
]
] | [
37,
37,
24,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.739241 | 3.0253 | 0 | 225 | 225 | [
"Ag",
"Cr",
"F",
"Rb"
] |
mp-1219974 | mp-1219974 | PrGa3Pd | # generated using pymatgen
data_PrGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19776332
_cell_length_b 6.19776332
_cell_length_c 6.19776332
_cell_angle_alpha 139.78847130
_cell_angle_beta 139.78847130
_cell_angle_gamma 58.17461593
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_PrGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26101400
_cell_length_b 4.26101400
_cell_length_c 10.83220200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.133197601561681,
2.44106486484152,
-0.3703435992436663
],
[
1.3319624934357945,
1.524193933854284,
3.6386242399078066
],
[
2.866963229753242,
0.9913146996739511,
1.6341403204774652
],
[
0.598196865244233,
2.9739440990218537,
... | [
[
4.001346412007747,
0,
-1.4647413393771396
],
[
-0.5361863170102716,
3.965258798695805,
-1.464741339958719
],
[
0,
0,
6.197763319999999
]
] | [
59,
31,
31,
31,
46
] | [
1,
1,
1
] | -0.688745 | 0 | 0 | 119 | 119 | [
"Ga",
"Pd",
"Pr"
] |
mp-972069 | mp-972069 | Ti3Ga | # generated using pymatgen
data_Ti3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09195230
_cell_length_b 5.09195230
_cell_length_c 5.09195230
_cell_angle_alpha 134.69541683
_cell_angle_beta 134.69541683
_cell_angle_gamma 66.00382309
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92220600
_cell_length_b 3.92220600
_cell_length_c 8.54075600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.55712865541312,
0.8910806258146218,
1.0353865957316561
],
[
0.4320989550885613,
2.673241877443866,
1.0353865958214044
],
[
1.4946138052508406,
1.7821612516292435,
3.58136274577653
],
[
0,
0,
0
]
] | [
[
3.6196435055753993,
0,
-1.5105895543132177
],
[
-0.630415895073718,
3.5643225032584884,
-1.5105895541337218
],
[
0,
0,
5.0919523
]
] | [
22,
22,
22,
31
] | [
1,
1,
1
] | -0.309858 | 0 | 0.011512 | 139 | 139 | [
"Ti",
"Ga"
] |
mp-561048 | mp-561048 | K3VSO3 | # generated using pymatgen
data_K3VSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99378400
_cell_length_b 6.70663800
_cell_length_c 8.86381029
_cell_angle_alpha 77.36141707
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3VSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70663800
_cell_length_b 5.99378400
_cell_length_c 8.86381029
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.63858293
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.498445999999999,
2.046867615926691,
3.689499382542163
],
[
4.495338,
4.929584717414232,
-1.0772449633355174
],
[
4.495338,
4.497266152410351,
3.706896008680116
],
[
1.4984459999999993,
1.6145490509228089,
8.473640354557796
],
[
4.495338,
1.... | [
[
5.993784,
0,
3.6701341951903096e-16
],
[
-4.007126236293032e-16,
6.5441337683370415,
-1.4674148987777205
],
[
0,
0,
8.86381029
]
] | [
19,
19,
19,
19,
19,
19,
23,
23,
16,
16,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.072426 | 3.1414 | 0 | 11 | 11 | [
"K",
"O",
"S",
"V"
] |
mp-1188367 | mp-1188367 | ErZn3 | # generated using pymatgen
data_ErZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37748300
_cell_length_b 6.63745300
_cell_length_c 10.04603800
_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_ErZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37748300
_cell_length_b 6.63745300
_cell_length_c 10.04603800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0943707499999997,
1.851198916606,
6.6726688539420005
],
[
1.0943707499999997,
5.169925416606,
8.396388146058
],
[
3.2831122499999994,
4.786254083394,
3.373369146058
],
[
3.28311225,
1.4675275833939998,
1.6496498539420001
],
[
1.0943707499999997... | [
[
4.377483,
0,
2.6804352721359766e-16
],
[
-4.064267785470498e-16,
6.637453,
4.064267785470498e-16
],
[
0,
0,
10.046038
]
] | [
68,
68,
68,
68,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.361205 | 0 | 0 | 62 | 62 | [
"Er",
"Zn"
] |
mp-17895 | mp-17895 | K3BeF5 | # generated using pymatgen
data_K3BeF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50280527
_cell_length_b 7.50280527
_cell_length_c 7.50280527
_cell_angle_alpha 122.10037136
_cell_angle_beta 122.10037136
_cell_angle_gamma 86.39898841
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3BeF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26336600
_cell_length_b 7.26336600
_cell_length_c 10.93871000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5356297094166701,
1.9261307146095106,
5.744909276867584
],
[
0.431701334296943,
4.951590182993532,
-3.9961948028437484
],
[
3.875328106352268,
4.124776120344861,
-5.27367203115252
],
[
3.979256481471995,
1.0993166519608404,
4.467432048558812
],
[
... | [
[
6.355764974837452,
0,
-3.5157840118502968
],
[
-1.9448071590685139,
6.050906834954373,
-3.5157840124346387
],
[
0,
0,
7.502805269999999
]
] | [
19,
19,
19,
19,
19,
19,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.237531 | 6.3586 | 0.001405 | 140 | 140 | [
"Be",
"F",
"K"
] |
mp-2172 | mp-2172 | AlAs | # generated using pymatgen
data_AlAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05437775
_cell_length_b 4.05437775
_cell_length_c 4.05437775
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al... | # generated using pymatgen
data_AlAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73375600
_cell_length_b 5.73375600
_cell_length_c 5.73375600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al... | [
[
0,
0,
0
],
[
3.5111941280383934,
2.4827891779983347,
6.081566625
]
] | [
[
3.5111941280383934,
0,
2.0271888750000002
],
[
1.1703980426794647,
3.3103855706644465,
2.0271888750000002
],
[
0,
0,
4.05437775
]
] | [
13,
33
] | [
1,
1,
1
] | -0.485142 | 1.6871 | 0 | 216 | 216 | [
"Al",
"As"
] |
mp-1222486 | mp-1222486 | Li5Al(SiO4)2 | # generated using pymatgen
data_Li5Al(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16467285
_cell_length_b 5.16467285
_cell_length_c 6.34127673
_cell_angle_alpha 89.89682422
_cell_angle_beta 89.89682422
_cell_angle_gamma 90.45821368
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li5Al(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27468600
_cell_length_b 7.33309800
_cell_length_c 6.34127673
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.14649964
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.508016201183291,
3.4800616228120322,
6.34127673
],
[
1.595514506034865,
1.582800216036322,
3.170638364999999
],
[
1.6421809509299035,
1.6290947867106291,
6.34127673
],
[
4.246855051260042,
1.0319289107066747,
4.82747828490856
],
[
1.06587293637... | [
[
5.164664476192738,
0,
0.009300316118928864
],
[
0.041320005627643576,
5.164499182765173,
-0.009300316118929378
],
[
0,
0,
6.34127673
]
] | [
3,
3,
3,
3,
3,
13,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.925102 | 4.5604 | 0.015179 | 5 | 5 | [
"Al",
"Li",
"O",
"Si"
] |
mp-7447 | mp-7447 | Rb2Se3 | # generated using pymatgen
data_Rb2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86511349
_cell_length_b 6.86511349
_cell_length_c 8.09180400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.92298386
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88289200
_cell_length_b 11.24184801
_cell_length_c 8.09180400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4732496847783136,
3.7808267874368866,
6.6792906019560006
],
[
3.052530292594996,
2.673420027434827,
2.6333886019560007
],
[
5.958079669020157,
0.6360208438779031,
4.4300603949
],
[
-1.4322996916468476,
5.818225970993809,
0.38415839490000075
],
[
... | [
[
6.86511349,
0,
4.2036696306559076e-16
],
[
-2.33933351262669,
6.454246814871713,
4.2036696306559076e-16
],
[
0,
0,
8.091804
]
] | [
37,
37,
37,
37,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.080183 | 0.6937 | 0 | 36 | 36 | [
"Rb",
"Se"
] |
mp-9985 | mp-9985 | NbNiB | # generated using pymatgen
data_NbNiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88399425
_cell_length_b 6.88399425
_cell_length_c 3.07882600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.25148413
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbNiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30145200
_cell_length_b 13.36629799
_cell_length_c 3.07882600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3091195000000004,
2.8901874007758797,
4.8172529802644215
],
[
0.7697065,
0.31494247151061555,
1.2750798517310373
],
[
0.7697065000000001,
0.9466671590785389,
3.8326879669381784
],
[
2.3091195000000004,
2.258462713207956,
2.2596448650572807
],
[
... | [
[
3.078826,
0,
1.8852372030158244e-16
],
[
5.154241942779099e-16,
3.205129872286496,
-0.7916614180045402
],
[
0,
0,
6.88399425
]
] | [
41,
41,
28,
28,
5,
5
] | [
1,
1,
1
] | -0.560017 | 0 | 0.003985 | 63 | 63 | [
"Nb",
"Ni",
"B"
] |
mp-642736 | mp-642736 | K3H5Pd | # generated using pymatgen
data_K3H5Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40633100
_cell_length_b 7.40633100
_cell_length_c 5.88253600
_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_K3H5Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40633100
_cell_length_b 7.40633100
_cell_length_c 5.88253600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.267534888143953e-16,
3.7031655,
3.7031655000000003
],
[
0,
0,
0
],
[
2.941268,
1.3460117832780003,
5.0491772832779995
],
[
2.9412679999999995,
6.060319216722,
2.3571537167220002
],
[
2.9412679999999995,
5.0491772832779995,
6.0603192167... | [
[
5.882536,
0,
3.6020144416345374e-16
],
[
-4.535069776287908e-16,
7.406331,
4.535069776287908e-16
],
[
0,
0,
7.406331
]
] | [
19,
19,
19,
19,
19,
19,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
46,
46
] | [
1,
1,
1
] | -0.357224 | 2.9628 | 0.007977 | 127 | 127 | [
"H",
"K",
"Pd"
] |
mp-28591 | mp-28591 | Na4HgP2 | # generated using pymatgen
data_Na4HgP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07948238
_cell_length_b 9.07948238
_cell_length_c 9.07948288
_cell_angle_alpha 32.11046730
_cell_angle_beta 32.11046730
_cell_angle_gamma 32.11046744
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na4HgP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02211406
_cell_length_b 5.02211406
_cell_length_c 25.81217039
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.5809306740668685,
3.400195062601044,
7.846005464662545
],
[
4.203972504707419,
2.561280078292089,
3.5511337209735094
],
[
1.4585528225689568,
0.8886267175628354,
4.011349197327839
],
[
2.8355109919284076,
1.727541701871791,
8.306220941016866
],
[
... | [
[
4.826229097197882,
0,
1.3889358909951894
],
[
2.213254399437944,
4.28882178016388,
1.3889358909951894
],
[
0,
0,
9.07948288
]
] | [
11,
11,
11,
11,
80,
15,
15
] | [
1,
1,
1
] | -0.349315 | 0.0412 | 0 | 166 | 166 | [
"Na",
"Hg",
"P"
] |
mp-1102160 | mp-1102160 | EuGaSn | # generated using pymatgen
data_EuGaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58030346
_cell_length_b 4.58030346
_cell_length_c 17.92956400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999223
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuGaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58030346
_cell_length_b 4.58030346
_cell_length_c 17.92956400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
8.964782
],
[
0,
0,
0
],
[
0,
0,
13.447173
],
[
0,
0,
4.482391
],
[
3.4859877954903653e-16,
2.6444393320770865,
11.880684922883999
],
[
2.2901519989634496,
1.3222196660385428,
6.048879077116001
],
[
2.2901519... | [
[
4.580303997926897,
0,
1.2974945231653693e-15
],
[
-2.2901519989634482,
3.9666589981156295,
2.804626985706273e-16
],
[
0,
0,
17.929564
]
] | [
63,
63,
63,
63,
31,
31,
31,
31,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.573588 | 0 | 0 | 194 | 194 | [
"Eu",
"Ga",
"Sn"
] |
mp-1102187 | mp-1102187 | SmFe3 | # generated using pymatgen
data_SmFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18314814
_cell_length_b 5.18314814
_cell_length_c 8.70360883
_cell_angle_alpha 72.67697275
_cell_angle_beta 72.67697275
_cell_angle_gamma 59.99999823
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SmFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18314807
_cell_length_b 5.18314807
_cell_length_c 24.51897601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.161260962183211,
3.7881507293093275,
6.357260343109749
],
[
1.020122735662711,
0.6272058120577318,
5.433002040165281
],
[
0,
0,
0
],
[
4.131683816081012,
4.045844183133132,
4.160661620034746
],
[
3.02644335039951,
1.8607592918717784,
3.... | [
[
4.948046796635933,
0,
1.543326776637515
],
[
2.233336901209989,
4.41535654136706,
1.543326776637515
],
[
0,
0,
8.70360883
]
] | [
62,
62,
62,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.007492 | 0 | 0.007492 | 166 | 166 | [
"Fe",
"Sm"
] |
mp-12924 | mp-12924 | KLaSiS4 | # generated using pymatgen
data_KLaSiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64266600
_cell_length_b 6.64393100
_cell_length_c 8.85169323
_cell_angle_alpha 73.25276438
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KLaSiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64393100
_cell_length_b 6.64266600
_cell_length_c 8.85169323
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.74723562
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6606664999999992,
4.623156590668961,
6.874250086412423
],
[
4.981999500000001,
1.7389738329480986,
0.06299397851496169
],
[
1.6606664999999992,
4.874912453661911,
2.497128165394823
],
[
4.981999500000001,
1.487217969955147,
4.440115899532561
],
[
... | [
[
6.642666,
0,
4.0674598273524763e-16
],
[
-3.8956813295203123e-16,
6.362130423617058,
-1.914449165072617
],
[
0,
0,
8.85169323
]
] | [
19,
19,
57,
57,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.764736 | 2.6869 | 0.002406 | 11 | 11 | [
"K",
"La",
"S",
"Si"
] |
mp-7774 | mp-7774 | Na2SbAu | # generated using pymatgen
data_Na2SbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03921377
_cell_length_b 6.03921377
_cell_length_c 5.92943100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.07587283
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2SbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59498400
_cell_length_b 9.39173200
_cell_length_c 5.92943100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.44707325,
3.87647228202489,
-0.735625922904924
],
[
1.4823577499999998,
2.029102263761182,
5.511395098187281
],
[
4.44707325,
0.09163680022696248,
3.944589401775697
],
[
1.4823577499999996,
5.81393774555911,
0.8311797735066593
],
[
1.4823577499... | [
[
5.929431,
0,
3.630729347457545e-16
],
[
-3.6161214823114984e-16,
5.905574545786072,
-1.2634445947176445
],
[
0,
0,
6.03921377
]
] | [
11,
11,
11,
11,
51,
51,
79,
79
] | [
1,
1,
1
] | -0.509307 | 0.6385 | 0 | 63 | 63 | [
"Au",
"Na",
"Sb"
] |
mp-865856 | mp-865856 | PaBi3 | # generated using pymatgen
data_PaBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38526780
_cell_length_b 6.38526780
_cell_length_c 6.38526780
_cell_angle_alpha 137.44136005
_cell_angle_beta 137.44136005
_cell_angle_gamma 61.75966788
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PaBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63461800
_cell_length_b 4.63461800
_cell_length_c 10.96025600
_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
],
[
3.075211662852642,
1.0671671538944354,
1.5106618458211392
],
[
0.5883543973849987,
3.201501461683306,
1.5106618459360497
],
[
1.8317830301188203,
2.1343343077888703,
-1.6819720541214054
]
] | [
[
4.318640295586463,
0,
-1.6819720542363166
],
[
-0.6550742353488227,
4.268668615577742,
-1.6819720540064944
],
[
0,
0,
6.3852678
]
] | [
91,
83,
83,
83
] | [
1,
1,
1
] | -0.111436 | 0 | 0 | 139 | 139 | [
"Pa",
"Bi"
] |
mp-1188996 | mp-1188996 | Ce5Bi3 | # generated using pymatgen
data_Ce5Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52742300
_cell_length_b 9.52742381
_cell_length_c 6.48753800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000065
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce5Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52742341
_cell_length_b 9.52742341
_cell_length_c 6.48753800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0529827728183418e-15,
2.7503300988525194,
4.763711801201507
],
[
2.1059655456366835e-15,
5.500660197705039,
-2.075969872477259e-7
],
[
3.243769000000002,
5.500660197705039,
-2.075969872477259e-7
],
[
3.243769000000001,
2.7503300988525194,
4.76371180120... | [
[
6.487538,
0,
3.9724713230234106e-16
],
[
3.158948318455025e-15,
8.250990296557557,
-4.763712216395481
],
[
0,
0,
9.52742381
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.58323 | 0 | 0.03154 | 193 | 193 | [
"Bi",
"Ce"
] |
mp-1189298 | mp-1189298 | YbB4 | # generated using pymatgen
data_YbB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12275200
_cell_length_b 7.12275200
_cell_length_c 4.07439200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12275200
_cell_length_b 7.12275200
_cell_length_c 4.07439200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
4.074392,
5.80764268448,
2.2462666844800006
],
[
4.074392,
1.3151093155200002,
4.87648531552
],
[
4.074392,
2.24626668448,
1.3151093155200004
],
[
4.074392,
4.87648531552,
5.807642684480001
],
[
3.239756873192,
3.561376,
3.561376000000000... | [
[
4.074392,
0,
2.4948455606357913e-16
],
[
-4.3614277189602045e-16,
7.122752,
4.3614277189602045e-16
],
[
0,
0,
7.122752
]
] | [
70,
70,
70,
70,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.469266 | 0 | 0 | 127 | 127 | [
"B",
"Yb"
] |
mp-1189382 | mp-1189382 | La2Co7 | # generated using pymatgen
data_La2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03141370
_cell_length_b 5.03141400
_cell_length_c 12.71403454
_cell_angle_alpha 78.58765742
_cell_angle_beta 78.58765765
_cell_angle_gamma 59.99999806
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03141370
_cell_length_b 5.03141370
_cell_length_c 37.13320200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.37711618317997914,
0.22364374166210638,
10.845811121235528
],
[
6.920305992213421,
4.1039955180249414,
3.8593400669402693
],
[
1.0832585374040982,
0.6424120822649845,
7.347650143989069
],
[
6.214163637989303,
3.685227177422065,
7.357501044186729
],
... | [
[
4.931935764375716,
0,
0.9955583636672025
],
[
2.3654864110176854,
4.327639259687049,
0.995558284508594
],
[
0,
0,
12.71403454
]
] | [
57,
57,
57,
57,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.030512 | 0 | 0.029886 | 166 | 166 | [
"Co",
"La"
] |
mp-1024957 | mp-1024957 | TmInCu4 | # generated using pymatgen
data_TmInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08643404
_cell_length_b 5.08643404
_cell_length_c 5.08643404
_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_TmInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19330400
_cell_length_b 7.19330400
_cell_length_c 7.19330400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.404981093313913,
3.1147920020808,
7.6296510600000005
],
[
0,
0,
0
],
[
4.405756369986337,
1.5571218993442162,
5.08643404
],
[
2.936654062209276,
3.634746307516149,
5.086434039999999
],
[
2.202102908320746,
1.5571218993442157,
3.81415412... | [
[
4.404981093313913,
0,
2.5432170200000006
],
[
1.4683270311046377,
4.1530560027744,
2.54321702
],
[
0,
0,
5.086434039999999
]
] | [
69,
49,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.285203 | 0 | 0 | 216 | 216 | [
"Tm",
"In",
"Cu"
] |
mp-1247080 | mp-1247080 | MgVCrS4 | # generated using pymatgen
data_MgVCrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11486136
_cell_length_b 7.24890595
_cell_length_c 7.24858434
_cell_angle_alpha 60.28282620
_cell_angle_beta 60.58981983
_cell_angle_gamma 60.59389286
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgVCrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11486136
_cell_length_b 7.27971082
_cell_length_c 10.32025302
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.1216965367382805,
5.212109171892089,
10.801211399173443
],
[
4.136481420184097,
0.7362269125884087,
3.5271922283467068
],
[
4.129386681221569,
2.974078815592901,
7.164394569032823
],
[
7.228801265222822,
2.974281062660221,
8.909421937098173
],
[
... | [
[
6.199668727768891,
0,
3.4907534771085604
],
[
2.0586454794717604,
5.948443156457313,
3.590379806721188
],
[
0,
0,
7.24718065434358
]
] | [
12,
12,
23,
23,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.236231 | 0 | 0.060053 | 74 | 74 | [
"Cr",
"Mg",
"S",
"V"
] |
mp-1187445 | mp-1187445 | ThPaTc2 | # generated using pymatgen
data_ThPaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96383586
_cell_length_b 4.96383586
_cell_length_c 4.96383586
_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_ThPaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01992399
_cell_length_b 7.01992399
_cell_length_c 7.01992399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.8658719699841164,
2.0264775039882186,
4.963835859999999
],
[
1.4329359849920578,
1.0132387519941082,
2.481917929999999
],
[
4.298807954976175,
3.0397162559823285,
7.4457537899999995
]
] | [
[
4.2988079549761755,
0,
2.4819179300000003
],
[
1.4329359849920578,
4.052955007976438,
2.4819179300000003
],
[
0,
0,
4.963835859999999
]
] | [
90,
91,
43,
43
] | [
1,
1,
1
] | -0.068735 | 0 | 0.036571 | 225 | 225 | [
"Pa",
"Tc",
"Th"
] |
mp-1100392 | mp-1100392 | LiSiB | # generated using pymatgen
data_LiSiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54223445
_cell_length_b 3.54223445
_cell_length_c 3.54223445
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiSiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00947600
_cell_length_b 5.00947600
_cell_length_c 5.00947600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
2.045110013240266,
1.4461111586347017,
3.5422344499999996
],
[
3.0676650198603994,
2.1691667379520525,
5.313351675
]
] | [
[
3.0676650198603994,
0,
1.7711172249999996
],
[
1.022555006620133,
2.8922223172694035,
1.7711172250000002
],
[
0,
0,
3.5422344499999996
]
] | [
3,
14,
5
] | [
1,
1,
1
] | -0.138753 | 0.2875 | 0.050727 | 216 | 216 | [
"B",
"Li",
"Si"
] |
mp-7600 | mp-7600 | Th(FeSi)2 | # generated using pymatgen
data_Th(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58196746
_cell_length_b 5.58196746
_cell_length_c 5.58196746
_cell_angle_alpha 137.62405664
_cell_angle_beta 137.62405664
_cell_angle_gamma 61.47926378
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Th(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03496800
_cell_length_b 4.03496800
_cell_length_c 9.59539000
_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
],
[
0.5165712624806456,
2.789616926349523,
1.332629942356404
],
[
2.680325717812733,
0.9298723087831743,
1.3326299420867458
],
[
2.0393837030506337,
2.372758889811261,
-0.32084670906876006
],
[
1.1575132772427448,
1.346730345321436,
... | [
[
3.762202945478777,
0,
-1.4583537880480835
],
[
-0.565305965185398,
3.7194892351326976,
-1.4583537875087669
],
[
0,
0,
5.58196746
]
] | [
90,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.680191 | 0 | 0 | 139 | 139 | [
"Th",
"Fe",
"Si"
] |
mp-1025065 | mp-1025065 | LaMn2Ni3 | # generated using pymatgen
data_LaMn2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19425184
_cell_length_b 5.19425184
_cell_length_c 3.99697300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999795
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaMn2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19425184
_cell_length_b 5.19425184
_cell_length_c 3.99697300
_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
],
[
1.1481505238105735e-15,
2.998902760011518,
-1.0729849048511656e-7
],
[
3.9969730000000006,
1.4994513800057592,
2.597125866350755
],
[
1.998486500000001,
2.2491770700086384,
1.2985628795261326
],
[
1.9984865000000018,
4.4983541400... | [
[
3.996973,
0,
2.447440095364197e-16
],
[
1.7222257857158603e-15,
4.498354140017277,
-2.597126080947736
],
[
0,
0,
5.194251840000001
]
] | [
57,
25,
25,
28,
28,
28
] | [
1,
1,
1
] | -0.161231 | 0 | 0.055722 | 191 | 191 | [
"La",
"Mn",
"Ni"
] |
mp-22400 | mp-22400 | MnCu2SnSe4 | # generated using pymatgen
data_MnCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05358510
_cell_length_b 7.05358510
_cell_length_c 7.05358510
_cell_angle_alpha 131.49448312
_cell_angle_beta 131.49448312
_cell_angle_gamma 71.02861727
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_MnCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79470000
_cell_length_b 5.79470000
_cell_length_c 11.48281999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
0.5165475598033908,
3.879973694752181,
1.146545656537144
],
[
3.694364468275548,
1.2933245649173934,
1.146545656782476
],
[
2.10545601403947,
2.586649129834787,
4.67333820665981
],
[
1.591168906226132,
1.9548238667848226,
0.1... | [
[
5.2832729225116255,
0,
-2.3802468930948577
],
[
-1.0723608944326875,
5.173298259669575,
-2.3802468935855217
],
[
0,
0,
7.0535851
]
] | [
25,
29,
29,
50,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.559845 | 0 | 0 | 121 | 121 | [
"Mn",
"Cu",
"Sn",
"Se"
] |
mp-1101256 | mp-1101256 | Tl(SbO3)2 | # generated using pymatgen
data_Tl(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41066008
_cell_length_b 7.41066008
_cell_length_c 7.41066008
_cell_angle_alpha 120.65250397
_cell_angle_beta 120.15326430
_cell_angle_gamma 89.30413968
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tl(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33745200
_cell_length_b 7.39348600
_cell_length_c 10.54370400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.324477405434532,
3.0267500251056374,
-1.7712414566281982
],
[
2.1368738758994987,
3.0267500251056374,
0.04500032608412236
],
[
3.1876035295350342,
0,
1.889088257287681
],
[
4.273747751798998,
6.053500050211275,
-3.615329387831755
],
[
1.0861442... | [
[
6.375207059070067,
0,
-3.63248356542464
],
[
-2.1014593072710674,
6.053500050211275,
-3.6881758624071157
],
[
0,
0,
7.410660080000001
]
] | [
81,
81,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.593873 | 0 | 0.055374 | 74 | 74 | [
"O",
"Sb",
"Tl"
] |
mp-1106190 | mp-1106190 | Er4Ga12Ni | # generated using pymatgen
data_Er4Ga12Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42069975
_cell_length_b 7.42069975
_cell_length_c 7.42069975
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Er4Ga12Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56868600
_cell_length_b 8.56868600
_cell_length_c 8.56868600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.749075705130714,
3.0294879868991664,
1.236783291392491
],
[
-1.7490757051307142,
3.0294879868991664,
-1.2367832913924908
],
[
1.1471623583984567e-18,
1.98694348883619e-18,
3.710349875
],
[
-4.440892098500626e-16,
6.058975973798333,
3.7103498749999995
... | [
[
6.996302820522857,
0,
-2.4735665844300363
],
[
-3.498151410261429,
6.058975973798333,
-2.473566582784982
],
[
0,
0,
7.42069975
]
] | [
68,
68,
68,
68,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.555654 | 0 | 0 | 229 | 229 | [
"Er",
"Ga",
"Ni"
] |
mp-1220140 | mp-1220140 | Ni2P2(SeS)3 | # generated using pymatgen
data_Ni2P2(SeS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97154900
_cell_length_b 6.00990883
_cell_length_c 6.99547722
_cell_angle_alpha 82.04836425
_cell_angle_beta 106.61426082
_cell_angle_gamma 119.46965531
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ni2P2(SeS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97154900
_cell_length_b 6.00990883
_cell_length_c 6.99547722
_cell_angle_alpha 82.04836425
_cell_angle_beta 106.61426082
_cell_angle_gamma 119.46965531
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.8310853049096236,
1.7197538848946656,
0.8708510416183473
],
[
5.728137615360002,
3.5427411400855826,
1.7352716283636394
],
[
8.276253741357698,
5.176993935065853,
3.5903784217845525
],
[
3.0875504511756073,
5.229986716330953,
6.751570248286073
],
[... | [
[
5.722245413012767,
0,
1.7074263945058787
],
[
2.8373891178432697,
5.232304627280838,
0.8313936649939604
],
[
0,
0,
6.99547722
]
] | [
28,
28,
15,
15,
34,
34,
34,
16,
16,
16
] | [
1,
1,
1
] | -0.459247 | 0 | 0.066818 | 1 | 1 | [
"Ni",
"P",
"S",
"Se"
] |
mp-1185622 | mp-1185622 | MgZrZn2 | # generated using pymatgen
data_MgZrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66445534
_cell_length_b 4.66445534
_cell_length_c 4.66445534
_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_MgZrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59653600
_cell_length_b 6.59653600
_cell_length_c 6.59653600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6930245461719875,
1.9042559185000376,
4.66445534
],
[
0,
0,
0
],
[
1.3465122730859935,
0.9521279592500184,
2.33222767
],
[
4.039536819257981,
2.8563838777500554,
6.99668301
]
] | [
[
4.039536819257981,
0,
2.3322276700000004
],
[
1.3465122730859937,
3.8085118370000735,
2.3322276700000004
],
[
0,
0,
4.664455339999999
]
] | [
12,
40,
30,
30
] | [
1,
1,
1
] | -0.206415 | 0 | 0.026917 | 225 | 225 | [
"Mg",
"Zn",
"Zr"
] |
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