positions listlengths 3 180 | cell listlengths 9 9 | atomic_numbers listlengths 1 60 | pbc listlengths 3 3 | material_id stringlengths 4 18 | reduced_formula stringlengths 1 18 | space_group stringclasses 174
values | chemical_system stringlengths 1 19 | num_sites int64 1 20 | cif stringlengths 689 3.84k | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.23 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.13 399 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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5
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1,
1,
1
] | alex<agm002254565> | HoFe3B2 | P6/mmm | B-Fe-Ho | 6 | # generated using pymatgen
data_HoFe3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06731452
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48,
78,
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9,
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9
] | [
1,
1,
1
] | mp-5858 | CdPtF6 | R-3 | Cd-F-Pt | 8 | # generated using pymatgen
data_CdPtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28175400
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28,
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50,
50,
50,
50,
79
] | [
1,
1,
1
] | mp-568925 | Ni2Sn4Au | R-3m | Au-Ni-Sn | 7 | # generated using pymatgen
data_Ni2Sn4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29000857
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] | [
1,
1,
1
] | alex<agm003765414> | NiSn6Au | R-3 | Au-Ni-Sn | 8 | # generated using pymatgen
data_NiSn6Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49717478
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50,
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79,
79
] | [
1,
1,
1
] | alex<agm002112362> | Ni2SnAu | I4/mmm | Au-Ni-Sn | 8 | # generated using pymatgen
data_Ni2SnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41598724
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_symmetry_Int_Tables_number 1
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79,
79
] | [
1,
1,
1
] | alex<agm002112359> | Ni2SnAu | Cmcm | Au-Ni-Sn | 8 | # generated using pymatgen
data_Ni2SnAu
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_cell_length_a 4.34677592
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_chemical_formula_structural ... | 0.067698 | null | null | -0.000112 | 1,300.000899 | 147.640793 |
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50,
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79,
79
] | [
1,
1,
1
] | alex<agm002112356> | Ni2SnAu | C2/m | Au-Ni-Sn | 8 | # generated using pymatgen
data_Ni2SnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25855690
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_symmetry_Int_Tables_number 1
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2.06394139... | [
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72,
72,
72,
72,
72,
45
] | [
1,
1,
1
] | alex<agm001193970> | Hf5Rh | Cmmm | Hf-Rh | 6 | # generated using pymatgen
data_Hf5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35307043
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.05802 | null | null | 0.00056 | 3,158.282644 | 140.326981 |
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2.947496885... | [
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28,
28,
28,
28,
50,
50,
79,
79
] | [
1,
1,
1
] | alex<agm003635250> | Ni2SnAu | Pmmn | Au-Ni-Sn | 8 | # generated using pymatgen
data_Ni2SnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45875752
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062991 | null | null | -0.000091 | 1,300.000899 | 149.636856 |
[
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0,
0,
2.524701989624577,
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] | [
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79
] | [
1,
1,
1
] | alex<agm002714495> | Ni2SnAu | Fm-3m | Au-Ni-Sn | 4 | # generated using pymatgen
data_Ni2SnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37291212
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_cell_angle_alpha 60.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066077 | null | null | 0.000213 | 1,300.000899 | 154.512756 |
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0,
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] | [
28,
28,
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79
] | [
1,
1,
1
] | alex<agm001217889> | Ni2SnAu | P4/mmm | Au-Ni-Sn | 4 | # generated using pymatgen
data_Ni2SnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47935038
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.076988 | null | null | 0.000001 | 1,300.000899 | 151.067261 |
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29,
29,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-607477 | CsSc3(CuTe3)2 | C2/m | Cs-Cu-Sc-Te | 12 | # generated using pymatgen
data_CsSc3(CuTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18803394
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_cell_angle_alpha 112.54637856
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_str... | 0 | 0.007 | null | null | 4,607.131329 | 25.06633 |
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6.041172936727977,
1.0317766... | [
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29,
29,
52,
52,
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52,
52,
52
] | [
1,
1,
1
] | alex<agm005025840> | CsScCuTe3 | P2_1/m | Cs-Cu-Sc-Te | 12 | # generated using pymatgen
data_CsScCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12710648
_cell_length_b 10.38681678
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_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.002705 | null | null | 0 | 4,759.273099 | 15.760569 |
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... | [
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9,
9,
9,
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9
] | [
1,
1,
1
] | alex<agm004492373> | Cs2KTi3F12 | R-3m | Cs-F-K-Ti | 18 | # generated using pymatgen
data_Cs2KTi3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69840991
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_cell_angle_alpha 60.78297246
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.009148 | 3,618.829944 | 29.410732 |
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1.65522621... | [
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16,
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16,
16,
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7,
7,
7
] | [
1,
1,
1
] | mp-601401 | KCSN | Pbcm | C-K-N-S | 16 | # generated using pymatgen
data_KCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62090485
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KC... | 0.023015 | 4.0327 | null | null | 3,360.558835 | 16.287653 |
[
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5.406377110... | [
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16,
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7,
7,
7
] | [
1,
1,
1
] | mp-975336 | KCSN | Pbcm | C-K-N-S | 16 | # generated using pymatgen
data_KCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47980500
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.058454 | 4.2439 | null | -0.000008 | 3,360.558835 | 13.839456 |
[
7.049594738585313,
4.984816244270682,
12.210256259999998,
2.349864912861771,
1.6616054147568935,
4.070085420000001,
4.6997298257235425,
3.323210829513789,
8.14017084,
0,
0,
0,
7.111555976607653,
5.028629455846992,
8.14017084,
5.905642901165597,
1.617792203180584,
10.228873556177279... | [
7.049594738585314,
0,
4.070085419999999,
2.34986491286177,
6.646421659027577,
4.070085419999999,
0,
0,
8.14017084
] | [
55,
55,
11,
39,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-571467 | Cs2NaYBr6 | Fm-3m | Br-Cs-Na-Y | 10 | # generated using pymatgen
data_Cs2NaYBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14017084
_cell_length_b 8.14017084
_cell_length_c 8.14017084
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.001478 | 4.2176 | null | -0.000002 | 6,003.217688 | 14.150013 |
[
7.966600311836639,
0.02920714820203516,
2.887881939887798,
4.234848893163361,
4.099277186723786,
8.659598444833014,
0.1676991581633605,
8.110932928841466,
8.655551070002632,
3.8994505768366388,
4.0408628903197155,
2.883834565057418,
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4.0700700385217505,
0.00152707... | [
8.13429947,
0,
4.980821904620756e-16,
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0,
11.54037885
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55,
55,
55,
55,
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11,
39,
39,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004924485> | Cs2NaYBr6 | P2_1/c | Br-Cs-Na-Y | 20 | # generated using pymatgen
data_Cs2NaYBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13429947
_cell_length_b 8.14014065
_cell_length_c 11.54037885
_cell_angle_alpha 89.97850277
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | -0 | 6,003.217688 | 12.359433 |
[
3.000198,
3.000198,
3.674182877508291e-16,
3.000198,
0,
3.000198,
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3.000198,
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0,
0,
0.6004176249479997,
5.399978375052,
2.3997803750520004,
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2.399780375052,
0.600417624948,
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... | [
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6.000396,
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30,
30,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-1102743 | ZnS2 | Pa-3 | S-Zn | 12 | # generated using pymatgen
data_ZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00039600
_cell_length_b 6.00039600
_cell_length_c 6.00039600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn... | 0.02759 | 1.4156 | null | 0 | 1,454.443063 | 50.004662 |
[
4.011423410000001,
2.315996385597066,
6.932795925898964,
0,
0,
0,
-1.3331131317369703e-15,
4.631992771194133,
3.3423150041010374,
4.011423410000001,
2.315996385597066,
1.7602025381298838,
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4.631992771194133,
8.514908391870119,
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0,
5.137555465,
-1.3996202... | [
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2.2726875364290703e-15,
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6.947989156791198,
4.91257683908126e-16,
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0,
10.27511093
] | [
55,
55,
55,
11,
11,
39,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004674711> | Cs3Na2YBr9 | P-3m1 | Br-Cs-Na-Y | 15 | # generated using pymatgen
data_Cs3Na2YBr9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02284682
_cell_length_b 8.02284682
_cell_length_c 10.27511093
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.06278 | null | null | 0.001744 | 6,073.483096 | 9.62225 |
[
4.015562394999999,
2.3183860297009877,
6.7222400315586155,
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4.636772059401976,
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0,
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2.3183860297009877,
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4.636772059401976,
8.71959714885798,
0,
0,
5.383810005,
4.0155623... | [
8.03112479,
0,
2.275032494480498e-15,
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6.955158089102963,
4.91764563381323e-16,
0,
0,
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] | [
55,
55,
55,
11,
11,
39,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004669307> | Cs3Na2YBr8 | P-3m1 | Br-Cs-Na-Y | 14 | # generated using pymatgen
data_Cs3Na2YBr8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03112479
_cell_length_b 8.03112479
_cell_length_c 10.76762001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.072336 | null | null | -0 | 6,017.173319 | 10.92787 |
[
0,
0,
0,
1.0440055621659303,
0.6394876174882863,
5.787098052914378,
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6.548185759260004,
3.7218690662205747,
2.279766763716213,
6.167641906087191,
2.48124604414705,
1.5198445091441422,
1.0324337661030887,
4.962832664126119,
3.0398976321456095,
1... | [
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1.5467479960871906,
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] | [
20,
20,
20,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002141534> | CaIr3 | R-3m | Ca-Ir | 12 | # generated using pymatgen
data_CaIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34690879
_cell_length_b 5.34690879
_cell_length_c 9.24178782
_cell_angle_alpha 73.18520910
_cell_angle_beta 73.18520910
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.08345 | null | null | 0.000002 | 8,606.115652 | 184.525558 |
[
4.59455515873223,
4.8616082543586,
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1.1504737957883897,
3.032214896925072,
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0,
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5.745039103573418,
0.6160216443620617,
3.726634255015297,
5.718092749735121,
4.27087731423801,
... | [
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] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
77,
77
] | [
1,
1,
1
] | alex<agm003285945> | Ca13Ir2 | P-1 | Ca-Ir | 15 | # generated using pymatgen
data_Ca13Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85062618
_cell_length_b 8.75226481
_cell_length_c 10.54395649
_cell_angle_alpha 114.39505833
_cell_angle_beta 90.32114448
_cell_angle_gamma 97.12254782
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.025318 | null | null | 0.000115 | 4,726.798668 | 20.586054 |
[
4.29124542,
4.992085203771697,
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1.7248258499690614,
0.995828668784862,
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6.716911053740758,
1.8863530674302715,
2.14562271,
2.7602312406685883,
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2.1456227099999996,
3.9566798130721708,
2.2843901551743... | [
4.29124542,
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6.716911053740758,
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0,
7.756020809999999
] | [
20,
20,
20,
20,
20,
20,
77,
77,
77
] | [
1,
1,
1
] | alex<agm003284325> | Ca2Ir | P-62m | Ca-Ir | 9 | # generated using pymatgen
data_Ca2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29124542
_cell_length_b 7.75602081
_cell_length_c 7.75602081
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088403 | null | null | 0 | 6,863.414142 | 50.348888 |
[
0.7269101050620752,
1.0153800014828418,
4.961755938331589,
1.8192652006570804,
1.5131374740833055,
1.5746618247013178,
4.201626515096873,
3.7530211655242347,
8.619022052265617,
5.293981610691878,
4.250778638124698,
5.231927938635346,
3.3807647841819604,
2.183245154701808,
3.9485844452839... | [
4.215727510330568,
0,
1.3595936428476447,
1.8051642054233845,
5.26615863960754,
1.61838522411929,
0,
0,
7.21570501
] | [
20,
20,
20,
20,
77,
77
] | [
1,
1,
1
] | alex<agm003196446> | Ca2Ir | C2/m | Ca-Ir | 6 | # generated using pymatgen
data_Ca2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42954324
_cell_length_b 5.79743179
_cell_length_c 7.21570501
_cell_angle_alpha 73.79018860
_cell_angle_beta 72.12522370
_cell_angle_gamma 67.54074486
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.051166 | null | null | -0.000037 | 6,863.414142 | 47.272228 |
[
1.1180858699999996,
7.152416813439744,
2.9892852367090725,
3.3542576100000003,
0.2038719665602566,
6.0898729632909285,
1.1180858699999998,
3.4742724234397433,
1.5502938632909282,
3.35425761,
3.8820163565602566,
7.528864336709073,
3.35425761,
4.786342002875625,
3.9712491275313786,
1.118... | [
4.47234348,
0,
2.7385205637347673e-16,
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7.35628878,
4.504427754015294e-16,
0,
0,
9.0791582
] | [
20,
20,
20,
20,
20,
20,
20,
20,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002259794> | Ca2Ir | Pnma | Ca-Ir | 12 | # generated using pymatgen
data_Ca2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47234348
_cell_length_b 7.35628878
_cell_length_c 9.07915820
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.080064 | null | null | -0 | 6,863.414142 | 50.475307 |
[
1.2738326612832442,
3.7967426936797146,
0.45905140113087617,
1.1939204552298677,
0.8576981585696475,
2.1061943404369585,
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3.184918584694328,
3.6586721262225,
3.590759803005004,
1.4695222675550337,
-1.093426384654665,
0.6169382791282781,
1.1636102130623405,
-0.82357146... | [
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4.654440852249362,
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0,
0,
5.85953162
] | [
20,
20,
20,
20,
77,
77
] | [
1,
1,
1
] | alex<agm002259791> | Ca2Ir | I4/mcm | Ca-Ir | 6 | # generated using pymatgen
data_Ca2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85953162
_cell_length_b 5.85953162
_cell_length_c 5.85953162
_cell_angle_alpha 106.32615853
_cell_angle_beta 106.32615853
_cell_angle_gamma 115.96297440
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.050653 | null | null | 0.00011 | 6,863.414142 | 48.556946 |
[
6.610420052730921,
2.0024480202017823,
2.102204901988124,
3.3050818066861103,
4.005362184454591,
1.051061675449886,
5.190063091597802,
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3.3063340143316893,
1.4203569608432096,
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6.164111397507411,
1.6485358040969638,
2.1446078769168855,
2.175248791105535,
4.961884248965032,
2.1446... | [
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0,
2.1022049018391007,
3.305210027090339,
6.008043276681887,
1.0511024513666731,
0,
0,
7.36824051
] | [
49,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-570219 | InBr3 | C2/m | Br-In | 8 | # generated using pymatgen
data_InBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93663598
_cell_length_b 6.93727711
_cell_length_c 7.36824051
_cell_angle_alpha 81.28525916
_cell_angle_beta 72.35861713
_cell_angle_gamma 60.00305711
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | 0.000167 | 2.489 | 10.514134 | null | 5,313.087186 | 3.579044 |
[
5.794078189536843,
3.8479556455380988,
3.9569170199415638,
2.8986188620670954,
1.9250269757657326,
10.071236437393615,
5.811551122520355,
5.344115247244577,
6.243476495513668,
3.1470335639715317,
3.283740174353941,
4.333704412769442,
2.2100048102767023,
4.145997361598326,
8.6358778330720... | [
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2.966019773667589,
2.4293756836547415,
5.772982621303831,
2.966019773667589,
0,
0,
8.09611391
] | [
49,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002201463> | InBr3 | R-3 | Br-In | 8 | # generated using pymatgen
data_InBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93011312
_cell_length_b 6.93011312
_cell_length_c 8.09611391
_cell_angle_alpha 64.65992600
_cell_angle_beta 64.65992600
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | 0 | null | null | -0 | 5,313.087186 | 5.402786 |
[
0.948183399353313,
0,
2.981150645,
2.8622389406466873,
2.41819151,
3.233331124752341e-16,
2.855953839517974,
3.263798549272238,
3.585635222397928,
0.9544685004820261,
0.8456070392722372,
5.357816712602072,
2.855953839517974,
1.572584470727763,
2.3766660676020726,
0.9544685004820259,
... | [
3.81042234,
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2.333210761040284e-16,
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4.83638302,
2.961430492446805e-16,
0,
0,
5.96230129
] | [
30,
30,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002182108> | ZnS2 | Pnnm | S-Zn | 6 | # generated using pymatgen
data_ZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81042234
_cell_length_b 4.83638302
_cell_length_c 5.96230129
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn... | 0.058966 | null | null | 0.000015 | 1,454.443063 | 49.977722 |
[
1.7009034963221368,
2.923295954377581,
8.535004935,
1.9932433536778624,
7.155292729377581,
2.8450016450000004,
5.3950503463221375,
1.308700820622419,
8.535004935,
5.687390203677863,
5.540697595622419,
2.845001645000001,
5.649448286327946,
7.290199052971998,
8.535004935,
5.4329922636720... | [
7.3882937,
0,
4.524025115432777e-16,
-5.182701304505671e-16,
8.46399355,
5.182701304505671e-16,
0,
0,
11.38000658
] | [
49,
49,
49,
49,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003218522> | InBr3 | Pnma | Br-In | 16 | # generated using pymatgen
data_InBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38829370
_cell_length_b 8.46399355
_cell_length_c 11.38000658
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.050328 | null | null | 0 | 5,313.087186 | 4.072969 |
[
-0.6211448970660296,
5.096401680574051,
1.8480630306496784,
2.117871191816707,
2.8277290692412893,
6.216374854303416,
-0.9256140037259504,
6.8826004371472616,
0.1362272060264319,
1.5844735928828557,
5.835927839070398,
3.2989815009897634,
1.126254247860157,
3.291398169318454,
0.7939967566... | [
3.7558081889750494,
0,
-0.6814279617837392,
-2.259081894224372,
7.92413074981534,
-1.823646063263166,
0,
0,
10.56951191
] | [
49,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002139319> | InBr3 | C2/m | Br-In | 8 | # generated using pymatgen
data_InBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81712447
_cell_length_b 8.43925258
_cell_length_c 10.56951191
_cell_angle_alpha 102.47953850
_cell_angle_beta 100.28348807
_cell_angle_gamma 102.99177512
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.069506 | null | null | 0 | 5,313.087186 | 4.011254 |
[
1.2312737767388933,
2.697721450319299,
6.935807010771286,
2.278185239420017,
4.845761165678543,
1.8458290840647797,
1.5322098449174768,
0.9103428805742239,
8.644790583169803,
2.79619918238656,
1.9445664167997134,
4.808528538574847,
3.2338447064743017,
4.503244660539939,
7.301577114993662... | [
3.76096499863112,
0,
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7.543482615997842,
-1.304774739314641,
0,
0,
10.75340593
] | [
49,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002257864> | InBr3 | P-1 | Br-In | 8 | # generated using pymatgen
data_InBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81965184
_cell_length_b 7.65962286
_cell_length_c 10.75340593
_cell_angle_alpha 99.80785047
_cell_angle_beta 100.05665935
_cell_angle_gamma 90.14810439
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.069052 | null | null | -0.000036 | 5,313.087186 | 3.872022 |
[
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1.871118556104198,
4.790237908861401,
1.960016895,
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1.200164208368242e-16,
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0,
0,
7.54940024
] | [
49,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004239858> | InBr3 | Cmmm | Br-In | 4 | # generated using pymatgen
data_InBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92003379
_cell_length_b 5.49353305
_cell_length_c 7.54940024
_cell_angle_alpha 111.33615260
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.093198 | null | null | -0.000001 | 5,313.087186 | 8.166746 |
[
2.1364657331115673,
3.4112027119823307,
2.7023728252202286,
0.07875958733794486,
4.699961850750625,
6.694722375220229,
4.194171878885189,
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5.820402628118063,
2.7023728252202286,
5.983131354872165,
1.0020027958465971,
2.70237282522... | [
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6.822405423964661,
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49,
49,
49,
49,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003292727> | In5Br6 | C2/m | Br-In | 11 | # generated using pymatgen
data_In5Br6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69192543
_cell_length_b 7.69192543
_cell_length_c 7.98469910
_cell_angle_alpha 99.65442754
_cell_angle_beta 99.65442754
_cell_angle_gamma 113.33514112
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.051356 | null | null | 0.000001 | 4,229.849437 | 8.00393 |
[
3.4717332887403822,
2.052356120655529,
5.456915663121302,
6.943466577478865,
3.9814646933065707,
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1.194380194798663,
2.437026092632548,
0,
6.970965194668943,
4.506440484784931,
0,
3.9428661313377336,
0.7056020864984074,
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9.719451131208013,
... | [
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0.13055112335014618,
0,
0,
10.65272908
] | [
49,
49,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002258006> | InBr4 | C2/m | Br-In | 10 | # generated using pymatgen
data_InBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94837409
_cell_length_b 6.96254043
_cell_length_c 10.65272908
_cell_angle_alpha 88.92561245
_cell_angle_beta 87.84646314
_cell_angle_gamma 60.06728292
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000028 | 5,604.962779 | 4.679548 |
[
5.421627063292134,
5.309574561528597,
5.589141900566439,
3.035382116321541,
3.005629306336958,
3.1271419006846353,
0.2041406465735742,
3.12969098416092,
3.15706437119113,
3.0632366878669375,
0.1742604029051829,
3.1595647340561888,
3.159355924429528,
3.1297045807820134,
0.2989042264594803... | [
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5.7612801248258,
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0,
0,
5.76812667
] | [
49,
49,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002138990> | In2Br3 | R3m | Br-In | 5 | # generated using pymatgen
data_In2Br3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76753198
_cell_length_b 5.76723055
_cell_length_c 5.76812667
_cell_angle_alpha 88.12843793
_cell_angle_beta 88.06593437
_cell_angle_gamma 88.10065923
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.059072 | null | null | -0.000001 | 4,502.596794 | 5.818932 |
[
2.8261450751469805,
1.978282259769431,
3.201730853350383,
7.506891284130589,
5.258007366727878,
11.34645261935613,
9.44519011616367,
6.611225533816114,
7.875189672548102,
4.780338348371367,
3.3455414967071047,
7.96915970359107,
3.07353438488233,
4.433346087977733,
5.54522513541296,
6.6... | [
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3.9271256489509554,
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6.618650468284446,
3.93106765896528,
0,
0,
8.26533567
] | [
49,
49,
49,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002138989> | In2Br3 | R3 | Br-In | 10 | # generated using pymatgen
data_In2Br3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05986315
_cell_length_b 8.06846382
_cell_length_c 8.26533567
_cell_angle_alpha 60.84237732
_cell_angle_beta 60.84035561
_cell_angle_gamma 60.06924552
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.021727 | null | null | -0 | 4,502.596794 | 6.81597 |
[
2.7207886296896613e-8,
1.7596814265489633,
3.4903918657754374,
2.774748615646397,
5.237679520356478,
4.833988941132698,
2.607437831691282e-8,
5.4561465055825344,
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2.7747486167799056,
1.5412144413229067,
8.432981191031882,
2.774748615412913,
5.999092873482987,
1.80524... | [
5.54949729,
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3.398087046537705e-16,
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6.997360946905441,
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0,
0,
9.47957795
] | [
49,
49,
49,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003287889> | In2Br3 | C2/m | Br-In | 10 | # generated using pymatgen
data_In2Br3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54949729
_cell_length_b 7.61556109
_cell_length_c 9.47957795
_cell_angle_alpha 98.72482154
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.36773928
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066635 | null | null | -0.000028 | 4,502.596794 | 7.309161 |
[
0,
0,
0,
0,
0,
5.43691265,
8.97307759002942e-10,
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2.0989379108090427,
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6.501704900431997,
0.19732677644795946,
2.098937931514409,
2.5231725098341737,
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-1.9808058... | [
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8.200324454006958,
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10.8738253
] | [
49,
49,
49,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002201465> | In2Br3 | C2/m | Br-In | 10 | # generated using pymatgen
data_In2Br3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19787582
_cell_length_b 8.48837128
_cell_length_c 10.87382530
_cell_angle_alpha 94.28145639
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.31615123
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.037102 | null | null | -0.000037 | 4,502.596794 | 8.83718 |
[
1.2478081799999998,
2.503530023114549,
3.768857451278175,
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2.919141042549788,
3.74342454,
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1.5914470824502132,
1.2478081799999996,
6.075603038114549,
0.7417306737218254,
3.7434245400000004,
1.0685429918854508,
8.279445576278176,
... | [
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7.14414603,
4.374527784140385e-16,
0,
0,
9.02117625
] | [
65,
65,
65,
65,
65,
65,
65,
65,
79,
79,
79,
79
] | [
1,
1,
1
] | mp-1095658 | Tb2Au | Pnma | Au-Tb | 12 | # generated using pymatgen
data_Tb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99123272
_cell_length_b 7.14414603
_cell_length_c 9.02117625
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0 | 0 | null | null | 2,296.550272 | 62.545094 |
[
0,
0,
0,
2.2478490699999996,
1.2977962656621498,
5.919933554808001,
-6.844783310514895e-16,
2.5955925313242996,
1.7770984451919998
] | [
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1.273527634212684e-15,
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3.893388796986449,
2.752821168541855e-16,
0,
0,
7.697032
] | [
70,
53,
53
] | [
1,
1,
1
] | mp-570418 | YbI2 | P-3m1 | I-Yb | 3 | # generated using pymatgen
data_YbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49569814
_cell_length_b 4.49569814
_cell_length_c 7.69703200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | 0 | 4.007 | 4.336954 | 0 | 4,110.838162 | 4.860807 |
[
2.2595315580228355,
2.5885618336401133,
0.05665617465725561,
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1.3261961377723153,
7.699510669657254,
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1.2832701902545027,
1.817808918793859,
2.259531537389177,
0.02030275693891885,
5.938824903930296,
1.9620698840836333e-8,
3.89445521447351,
13... | [
4.51906312,
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2.767128092526426e-16,
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3.9147579714124285,
2.767729730882677e-16,
0,
0,
15.28570899
] | [
70,
70,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002216853> | YbI2 | P6_3mc | I-Yb | 6 | # generated using pymatgen
data_YbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51906312
_cell_length_b 4.52004567
_cell_length_c 15.28570899
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99280956
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000262 | null | null | 0 | 4,110.838162 | 5.303038 |
[
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1.9746844159905748,
3.4300481699999996,
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13.369492024009427,
1.1433493899999998,
1.9659406277870046,
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1... | [
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] | [
70,
70,
70,
70,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002281107> | YbI2 | Pnma | I-Yb | 12 | # generated using pymatgen
data_YbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57339756
_cell_length_b 7.36231081
_cell_length_c 15.34417644
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | 0.021926 | null | null | -0 | 4,110.838162 | 3.818128 |
[
1.172998085,
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2.0558912077379943,
3.5189942549999995,
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4.080683482262007,
1.1729980849999997,
3.0891266279800873,
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3.5189942549999995,
7.1688492329800875,
10.217258172262007,
1.1729980849999997,
3.0123289505301423,
4.859030660847412,... | [
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8.15944521,
4.996219229622351e-16,
0,
0,
12.27314938
] | [
70,
70,
70,
70,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002216854> | YbI2 | Pnma | I-Yb | 12 | # generated using pymatgen
data_YbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69199234
_cell_length_b 8.15944521
_cell_length_c 12.27314938
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | 0.063345 | null | null | 0.000022 | 4,110.838162 | 8.651141 |
[
-2.2736192426654347e-16,
3.713102005,
3.7131020050000005,
2.32560379,
0,
1.4240216187542267e-16,
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5.94785487384536,
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1.47834913615464,
1.47834913615464,
2.3256037899999997,
5.19145114115464,
2.234752868845361,
2.32560379,
... | [
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2.8480432375084534e-16,
-4.547238485330869e-16,
7.42620401,
4.547238485330869e-16,
0,
0,
7.42620401
] | [
70,
70,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002154518> | YbI2 | P4_2/mnm | I-Yb | 6 | # generated using pymatgen
data_YbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65120758
_cell_length_b 7.42620401
_cell_length_c 7.42620401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | 0.047234 | null | null | 0.000017 | 4,110.838162 | 3.611115 |
[
0,
0,
0,
3.1239641049999998,
6.02093459639191,
3.4761882099999983,
1.5619820524999999,
4.278799689221301,
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4.6859461575,
3.7487852743736736e-16,
4.940732304760811,
4.6859461575,
1.7421349071706087,
1.0058220576195946,
1.5619820525,
4.0390624383531755e-16,
2.011644... | [
6.24792821,
0,
3.825752641839476e-16,
-3.686759140673457e-16,
6.02093459639191,
-3.476188210000002,
0,
0,
6.95237642
] | [
25,
25,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002222158> | MnBr3 | P6_3/mcm | Br-Mn | 8 | # generated using pymatgen
data_MnBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24792821
_cell_length_b 6.95237642
_cell_length_c 6.95237642
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035349 | null | null | 0.030572 | 5,949.095582 | 6.182323 |
[
1.8268954899999998,
2.4247657822368756,
-0.9221486920171539,
-1.0997243091747455e-16,
1.7959860915660197,
4.7224982128930515,
1.82689549,
0,
1.1186508571026177e-16,
-1.8697573447236722e-16,
3.053545472907732,
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] | [
3.65379098,
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2.2373017142052353e-16,
-2.9694816538984176e-16,
4.849531564473751,
-1.844297384034308,
0,
0,
7.29800667
] | [
25,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004380246> | MnBr3 | Cmmm | Br-Mn | 4 | # generated using pymatgen
data_MnBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65379098
_cell_length_b 5.18838985
_cell_length_c 7.29800667
_cell_angle_alpha 110.82202129
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071916 | null | null | 0.030945 | 5,949.095582 | 14.003887 |
[
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4.660922367901019,
1.989725655901949,
4.681491966043343,
0.9601539148853127,
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2.0088578250804137,
4.262710203333235,
3.0796037562726504,
6.799564426905884,
1.358366079453097,
7.224764793441583,
3.622958343078509,
3.3889024843892455,
7.272494869148139,... | [
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0,
1.0514768024602361,
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5.621076282786332,
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0,
0,
7.27376141
] | [
25,
25,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002162189> | MnBr3 | P-1 | Br-Mn | 8 | # generated using pymatgen
data_MnBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44291211
_cell_length_b 6.44400620
_cell_length_c 7.27376141
_cell_angle_alpha 72.11380571
_cell_angle_beta 80.60737343
_cell_angle_gamma 64.81685339
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | 0.000357 | null | null | 0.030794 | 5,949.095582 | 4.852586 |
[
6.73340918964025,
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3.0481275834235633,
4.052781033993992,
6.08740806930659,
1.0908623573445209,
4.617777480762031,
5... | [
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0,
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25,
25,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002289757> | MnBr3 | P-1 | Br-Mn | 8 | # generated using pymatgen
data_MnBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44633049
_cell_length_b 6.44919685
_cell_length_c 7.61114315
_cell_angle_alpha 66.21516001
_cell_angle_beta 71.24430978
_cell_angle_gamma 64.85824890
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | 0 | null | null | 0.031016 | 5,949.095582 | 4.996229 |
[
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1.4334896808... | [
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] | [
25,
25,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002222160> | MnBr4 | P2/c | Br-Mn | 10 | # generated using pymatgen
data_MnBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30932278
_cell_length_b 6.90892036
_cell_length_c 8.14654082
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.67227433
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.017729 | 6,151.953001 | 3.809824 |
[
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6.690268518961538
] | [
65,
65,
79
] | [
1,
1,
1
] | alex<agm002189818> | Tb2Au | I4/mmm | Au-Tb | 3 | # generated using pymatgen
data_Tb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61738050
_cell_length_b 3.61738050
_cell_length_c 6.69026852
_cell_angle_alpha 105.68488286
_cell_angle_beta 105.68488286
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.09197 | null | null | 0.008796 | 2,296.550272 | 51.377884 |
[
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2.03329025,
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0,
5.009227619999999
] | [
64,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | mp-636253 | GdCu5 | P6/mmm | Cu-Gd | 6 | # generated using pymatgen
data_GdCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06658050
_cell_length_b 5.00922762
_cell_length_c 5.00922762
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0.081979 | 2,029.706514 | 115.016525 |
[
0,
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1.127310088158802,
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1.77625527411... | [
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5,
5,
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44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm003592095> | Pr(BRu)4 | P4_2/nmc | B-Pr-Ru | 18 | # generated using pymatgen
data_Pr(BRu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41520803
_cell_length_b 5.41520803
_cell_length_c 7.44434088
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.036122 | null | null | 0.00012 | 6,385.68934 | 230.586807 |
[
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3.2222753878430206,
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0.4243167967051823,
6.814641726530752,
3.5053910694472177,
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2.3183448810402... | [
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] | [
59,
59,
5,
5,
5,
5,
5,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002255019> | Pr2B5Ru3 | C2 | B-Pr-Ru | 10 | # generated using pymatgen
data_Pr2B5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07076159
_cell_length_b 5.72620324
_cell_length_c 6.93195535
_cell_angle_alpha 79.65012618
_cell_angle_beta 72.92502153
_cell_angle_gamma 69.17895381
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026503 | null | null | 0.000022 | 5,331.751628 | 164.591644 |
[
1.5982253850981523,
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3.3782635287534513,
3.6776664688587557,
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3.120367470485497,
2.3681393260493038,
6.8651101446366365,
0.7579531297361036,
3.3254437293640207,
3.1934124496195553,
0.42358... | [
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5.62450462
] | [
59,
5,
5,
5,
5,
5,
5,
44,
44
] | [
1,
1,
1
] | alex<agm002361787> | Pr(B3Ru)2 | Immm | B-Pr-Ru | 9 | # generated using pymatgen
data_Pr(B3Ru)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34820168
_cell_length_b 5.62450462
_cell_length_c 5.62450462
_cell_angle_alpha 70.96086972
_cell_angle_beta 72.68384050
_cell_angle_gamma 72.68384050
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.054558 | null | null | -0.000003 | 5,353.254825 | 241.889572 |
[
1.6302525224999993,
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2.0734930805251306,
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3.2605050449999995,
5.45183643501433,
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4.890757567499999,
6.104261571996362,
3.5242970617959877,
3.2605050449999995,
2.7259182175071643,
4.72142885,... | [
6.52101009,
0,
3.9929670669630467e-16,
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8.177754652521493,
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] | [
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64,
64,
64,
64,
64,
64,
64,
64,
29,
29,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | mp-581831 | Gd5CuBi3 | P6_3/mcm | Bi-Cu-Gd | 18 | # generated using pymatgen
data_Gd5CuBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52101009
_cell_length_b 9.44285770
_cell_length_c 9.44285770
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | -0.027647 | 4,262.329953 | 68.615082 |
[
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3.4586649959096083,
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2.20001813921661,
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1.259983807454182,
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1.5058160306026764,
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2.53336861134763,
2.625568487730327,
3.0... | [
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0,
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-0.13536556810764727,
3.785902028703651,
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10.378477240069135
] | [
57,
57,
57,
24,
24,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | mp-569565 | La3(CrN3)2 | I4/mmm | Cr-La-N | 11 | # generated using pymatgen
data_La3(CrN3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85541000
_cell_length_b 3.85541000
_cell_length_c 10.37847724
_cell_angle_alpha 100.70431635
_cell_angle_beta 100.70431635
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 0 | null | 0.014643 | 2,910.64482 | 131.25882 |
[
2.294157896889241,
3.7985162953555727,
1.6001445086562016,
4.825684344547404,
0.9284266513992672,
5.812077654833842,
3.1659716669175397,
0.904278174585375,
2.998944282526699,
4.1717131047317935,
3.910170595045811,
4.6097711826806185,
2.5677977823096017,
1.2812407723848864,
1.457336512302... | [
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1.7616724951466098,
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5.320020359204907,
0.8700040746619095,
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0,
5.53427444
] | [
57,
57,
24,
24,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm003104349> | LaCrN3 | P1 | Cr-La-N | 10 | # generated using pymatgen
data_LaCrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24651907
_cell_length_b 5.42864683
_cell_length_c 5.53427444
_cell_angle_alpha 80.77791447
_cell_angle_beta 70.38006633
_cell_angle_gamma 80.50232796
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.063615 | null | null | -0 | 2,854.182769 | 73.13887 |
[
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1.3424741520289163,
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3.167264069184613,
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2.845386640495262,
0.908229128177366,
3.7619326107684867,
3.6000489898470067,
4.8403735785109... | [
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5.19949143,
3.1837702684717974e-16,
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0,
6.80011266
] | [
57,
57,
24,
24,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm003104343> | LaCrN3 | Cmc2_1 | Cr-La-N | 10 | # generated using pymatgen
data_LaCrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18229169
_cell_length_b 5.19949143
_cell_length_c 6.80011266
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.90961795
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.092485 | null | null | 0.027994 | 2,854.182769 | 90.056206 |
[
2.587378885,
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2.979542417356214,
2.117717886204703,
2.4484329350000005,
0.3921635323562137,
1.0231998837952974,
7.34529... | [
5.17475777,
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6.28183554,
3.846514893415543e-16,
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] | [
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24,
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24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm003104377> | LaCrN3 | Pnma | Cr-La-N | 20 | # generated using pymatgen
data_LaCrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17475777
_cell_length_b 6.28183554
_cell_length_c 9.79373174
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062706 | null | null | -0.000172 | 2,854.182769 | 71.06234 |
[
3.6155578802574375,
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3.333271667277848,
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1.0351653463967871,
3.0790296181993044,
2.153999826458041,
2.37146903343105,
1.9702055566276,
0.49639111918114176,
0.5717315621107497,
1.864938041363422,
0.7493487721386... | [
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5.049235174826904,
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0,
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6.04077068
] | [
57,
57,
24,
24,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm003104354> | LaCrN3 | P-1 | Cr-La-N | 10 | # generated using pymatgen
data_LaCrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52640250
_cell_length_b 5.55351404
_cell_length_c 6.04077068
_cell_angle_alpha 112.37806377
_cell_angle_beta 106.37460016
_cell_angle_gamma 93.11874473
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.065617 | null | null | 0 | 2,854.182769 | 93.654495 |
[
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3.8925211575,
0.9611154544741549,
5.311509682739991,
1.2975070524999999,
2.2472360368380153,
0.712468883652842... | [
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3.1779757174304837e-16,
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6.346883707586018,
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6.38713498
] | [
12,
12,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003296433> | MgSn3 | Cmcm | Mg-Sn | 8 | # generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19002821
_cell_length_b 6.38713498
_cell_length_c 6.38713498
_cell_angle_alpha 96.43580280
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | 0.083592 | null | null | -0.00014 | 1,529.723869 | 42.050354 |
[
0.3630994228167884,
2.44128834,
1.786482213420845,
2.562857297206298,
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4.197517620720175,
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5.341108663029876,
2.1913330600630445,
0,
2.3695845538971327,
1.455748695825861,
2.44128834,
7.162416101156208... | [
3.283785470133183,
0,
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4.88257668,
2.989715951376755e-16,
0,
0,
8.41197358
] | [
12,
12,
48,
48,
48,
48
] | [
1,
1,
1
] | mp-1039543 | MgCd2 | Amm2 | Cd-Mg | 12 | # generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35092546
_cell_length_b 4.88257668
_cell_length_c 8.41197358
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.48877428
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.040848 | 0.098 | null | -0 | 1,221.951454 | 41.834133 |
[
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3.282297903121502,
0.3490382044616645,
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1.5656126393374836,
3.3011531137663854,
2.187701786089464,
1.205393348953295,
3.02323... | [
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0,
0,
5.99347448
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65,
65,
65,
65,
79,
79
] | [
1,
1,
1
] | alex<agm002244220> | Tb2Au | I4/mcm | Au-Tb | 6 | # generated using pymatgen
data_Tb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96096163
_cell_length_b 5.99347448
_cell_length_c 5.99347448
_cell_angle_alpha 113.01501913
_cell_angle_beta 107.52274733
_cell_angle_gamma 107.52274733
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.087644 | null | null | -0.000004 | 2,296.550272 | 68.464066 |
[
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24,
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7,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm003104345> | LaCrN3 | P1 | Cr-La-N | 10 | # generated using pymatgen
data_LaCrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56104726
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_cell_length_c 5.70486459
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.059323 | null | null | -0.000001 | 2,854.182769 | 92.04776 |
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24,
24,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm003104347> | LaCrN3 | P1 | Cr-La-N | 10 | # generated using pymatgen
data_LaCrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43947744
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_chemical_formula_structural ... | 0.08486 | null | null | -0.000174 | 2,854.182769 | 61.656605 |
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7,
7,
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7,
7,
7,
7,
7
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1,
1,
1
] | alex<agm003104366> | LaCrN3 | P2_1/c | Cr-La-N | 20 | # generated using pymatgen
data_LaCrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33374613
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_chemical_formula_structural ... | 0.079558 | null | null | 0.014909 | 2,854.182769 | 92.610786 |
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7,
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7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm003104337> | LaCrN3 | P2_1 | Cr-La-N | 10 | # generated using pymatgen
data_LaCrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70575918
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_chemical_formula_structural ... | 0.093888 | null | null | 0.002681 | 2,854.182769 | 149.489563 |
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24,
24,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm002163461> | LaCrN3 | Cmcm | Cr-La-N | 10 | # generated using pymatgen
data_LaCrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11926136
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_chemical_formula_structural ... | 0.095869 | null | null | -0.000014 | 2,854.182769 | 82.971169 |
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57,
57,
24,
24,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm002346729> | LaCrN2 | P4/nmm | Cr-La-N | 8 | # generated using pymatgen
data_LaCrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79633591
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_chemical_formula_structural ... | 0.065472 | null | null | 0.05049 | 3,004.808977 | 142.332825 |
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63,
63,
63,
15,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002305267> | Eu3PBr3 | Pm-3m | Br-Eu-P | 7 | # generated using pymatgen
data_Eu3PBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12987770
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.016889 | null | null | 0.091173 | 4,438.952518 | 36.004398 |
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63,
63,
5,
5,
5,
5,
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76,
76,
76
] | [
1,
1,
1
] | mp-582389 | Eu2B5Os3 | C2 | B-Eu-Os | 10 | # generated using pymatgen
data_Eu2B5Os3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07412022
_cell_length_b 5.74519975
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0.093365 | 6,723.104688 | 142.361664 |
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5,
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76,
76
] | [
1,
1,
1
] | alex<agm002257122> | Eu(BOs)2 | I4/mmm | B-Eu-Os | 5 | # generated using pymatgen
data_Eu(BOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02330952
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_cell_angle_beta 110.25736998
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.031449 | null | null | 0.0811 | 7,177.235103 | 139.438889 |
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22,
22,
13,
13,
78,
78
] | [
1,
1,
1
] | mp-570713 | TiAlPt | P6_3/mmc | Al-Pt-Ti | 6 | # generated using pymatgen
data_TiAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45033979
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 161.534448 | 0.000002 | 6,960.380354 | 157.780075 |
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79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003299127> | TbAu5 | P6/mmm | Au-Tb | 6 | # generated using pymatgen
data_TbAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90137712
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.047872 | null | null | -0 | 1,291.795273 | 100.979034 |
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22,
22,
13,
13,
13,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002197848> | TiAlPt | P-62m | Al-Pt-Ti | 9 | # generated using pymatgen
data_TiAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33462788
_cell_length_b 7.07791222
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.013339 | null | null | 0.000169 | 6,960.380354 | 156.351685 |
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13,
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78,
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] | [
1,
1,
1
] | alex<agm003610129> | TiAlPt | P6_3/mmc | Al-Pt-Ti | 12 | # generated using pymatgen
data_TiAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35630852
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_chemical_formula_structural ... | 0.034769 | null | null | 0.008487 | 6,960.380354 | 155.448502 |
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] | [
22,
22,
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78
] | [
1,
1,
1
] | alex<agm001197814> | Ti2AlPt | P4/mmm | Al-Pt-Ti | 4 | # generated using pymatgen
data_Ti2AlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87185190
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.025872 | null | null | 0.009982 | 6,152.9993 | 151.76593 |
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66,
66,
66,
66,
49,
49,
32,
32,
32,
32
] | [
1,
1,
1
] | mp-569877 | Dy2InGe2 | P4/mbm | Dy-Ge-In | 10 | # generated using pymatgen
data_Dy2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18156500
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.000001 | 2,586.178726 | 70.460571 |
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1,
1
] | alex<agm002278404> | Dy2InGe2 | Immm | Dy-Ge-In | 5 | # generated using pymatgen
data_Dy2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29486688
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_cell_length_c 5.73674830
_cell_angle_alpha 66.33596051
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.083024 | null | null | -0.000013 | 2,586.178726 | 68.746895 |
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66,
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32
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1,
1,
1
] | alex<agm001207876> | DyIn2Ge | P4/mmm | Dy-Ge-In | 4 | # generated using pymatgen
data_DyIn2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41914238
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8,
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8,
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8,
8
] | [
1,
1,
1
] | mp-5767 | DyPO4 | I4_1/amd | Dy-O-P | 12 | # generated using pymatgen
data_DyPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78268927
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_chemical_formula_structural ... | 0 | 5.8933 | null | 0 | 2,694.338434 | 116.388451 |
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8,
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1,
1,
1
] | alex<agm002364135> | DyPO4 | I4_1/a | Dy-O-P | 12 | # generated using pymatgen
data_DyPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84577648
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_chemical_formula_structural ... | 0.084343 | null | null | 0.000002 | 2,694.338434 | 135.9039 |
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1,
1,
1
] | alex<agm003573057> | Fe6Rh3N | R-3m | Fe-N-Rh | 20 | # generated using pymatgen
data_Fe6Rh3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31109293
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_chemical_formula_structural ... | 0.067797 | null | null | 0.122043 | 4,478.357864 | 198.497482 |
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83,
83,
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46,
46,
46,
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] | [
1,
1,
1
] | mp-571599 | Ba(BiPd)2 | P2_1/m | Ba-Bi-Pd | 10 | # generated using pymatgen
data_Ba(BiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93026900
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_chemical_formula_structura... | 0 | 0 | 59.942667 | 0.000013 | 5,892.687259 | 55.647373 |
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79
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1,
1,
1
] | alex<agm002321466> | TbAu5 | Cm | Au-Tb | 6 | # generated using pymatgen
data_TbAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48265594
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56,
83,
83,
46,
46
] | [
1,
1,
1
] | alex<agm002179340> | Ba(BiPd)2 | I4/mmm | Ba-Bi-Pd | 5 | # generated using pymatgen
data_Ba(BiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93721907
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_cell_length_c 6.71924415
_cell_angle_alpha 111.55498390
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.038734 | null | null | 0.000063 | 5,892.687259 | 45.893742 |
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56,
83,
83,
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83,
46,
46
] | [
1,
1,
1
] | alex<agm003392438> | Ba2Bi2Pd | C2/m | Ba-Bi-Pd | 10 | # generated using pymatgen
data_Ba2Bi2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05766764
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.032609 | null | null | -0.000001 | 4,994.562189 | 32.079617 |
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46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003331659> | Ba3Bi3Pd2 | Cmcm | Ba-Bi-Pd | 16 | # generated using pymatgen
data_Ba3Bi3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02824641
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_symmetry_Int_Tables_number 1
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83,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003590977> | Ba(Bi3Pd)4 | Im-3 | Ba-Bi-Pd | 17 | # generated using pymatgen
data_Ba(Bi3Pd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69808521
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_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.02976 | null | null | 0.000057 | 6,111.779749 | 35.727478 |
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83,
83,
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46,
46,
46
] | [
1,
1,
1
] | alex<agm003340151> | Ba3(BiPd2)2 | C2/m | Ba-Bi-Pd | 9 | # generated using pymatgen
data_Ba3(BiPd2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86536271
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_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.031898 | null | null | -0 | 5,464.034712 | 43.231735 |
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46
] | [
1,
1,
1
] | alex<agm003359475> | Ba3Bi2Pd9 | Immm | Ba-Bi-Pd | 14 | # generated using pymatgen
data_Ba3Bi2Pd9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61491279
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_cell_angle_alpha 71.57270012
_cell_angle_beta 75.35224090
_cell_angle_gamma 75.35224090
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.072635 | null | null | 0 | 6,218.842943 | 72.146149 |
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83,
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] | [
1,
1,
1
] | alex<agm003755395> | Ba4BiPd | C2/c | Ba-Bi-Pd | 12 | # generated using pymatgen
data_Ba4BiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81281214
_cell_length_b 9.07853441
_cell_length_c 9.50482141
_cell_angle_alpha 113.32404586
_cell_angle_beta 108.42849391
_cell_angle_gamma 101.45812978
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.086387 | null | null | 0.00092 | 3,895.70727 | 17.656792 |
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46,
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] | [
1,
1,
1
] | alex<agm003426953> | BaBi2Pd3 | C2/m | Ba-Bi-Pd | 12 | # generated using pymatgen
data_BaBi2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76358159
_cell_length_b 7.97609704
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_cell_angle_alpha 114.88726207
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.060425 | null | null | 0.000001 | 6,149.117178 | 58.735493 |
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] | [
1,
1,
1
] | alex<agm003471738> | Ba2Bi5Pd | I4mm | Ba-Bi-Pd | 8 | # generated using pymatgen
data_Ba2Bi5Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21446436
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_cell_angle_alpha 118.93832440
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.090084 | null | null | 0.000059 | 5,436.610574 | 40.964134 |
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0,
2.9971885930643026e-16,
-5.671255352717451e-16,
9.261862859831911,
-0.9654575320736819,
0,
0,
9.74490672
] | [
56,
56,
56,
56,
56,
56,
83,
83,
46,
46
] | [
1,
1,
1
] | alex<agm003714818> | Ba3BiPd | P2_1/m | Ba-Bi-Pd | 10 | # generated using pymatgen
data_Ba3BiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89478043
_cell_length_b 9.31204660
_cell_length_c 9.74490672
_cell_angle_alpha 95.95102541
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.073123 | null | null | 0.000382 | 4,196.97108 | 17.88154 |
[
1.600411046192575,
1.1316615034486284,
2.7719932450000018,
5.600180978653361,
3.9599259119278627,
6.932161538831447,
3.203337554451112,
3.9599259119278627,
8.315979735,
3.2008220923851494,
2.263323006897255,
5.543986490000001,
4.801233170585944,
1.700160260333471,
8.315979735,
5.600180... | [
4.801233138577723,
0,
2.7719932449999996,
1.6004110461925736,
4.5266460137945055,
2.7719932449999996,
0,
0,
5.54398649
] | [
65,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002321468> | TbAu5 | F-43m | Au-Tb | 6 | # generated using pymatgen
data_TbAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54398649
_cell_length_b 5.54398649
_cell_length_c 5.54398649
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0.064631 | null | null | -0 | 1,291.795273 | 118.811676 |
[
7.177807944029816,
5.1487383465919,
11.980803674921338,
2.045935980549521,
1.4675774442375715,
3.4149642210487756,
6.907544130144987,
4.9548744715627,
7.726405715169771,
5.832634738597079,
1.7783211180749319,
9.735514276162899,
3.5540502196700814,
4.9548744715627,
9.735514276162899,
3.... | [
6.984858192280646,
0,
3.737025372985056,
2.2388857322986904,
6.616315790829471,
3.737025372985056,
0,
0,
7.92171715
] | [
56,
56,
83,
83,
83,
83,
83,
83,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003411414> | BaBi3Pd2 | R-3m | Ba-Bi-Pd | 12 | # generated using pymatgen
data_BaBi3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92171715
_cell_length_b 7.92171715
_cell_length_c 7.92171715
_cell_angle_alpha 61.85241370
_cell_angle_beta 61.85241370
_cell_angle_gamma 61.85241370
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.091977 | null | null | 0.000065 | 5,915.638923 | 39.804283 |
[
6.756355167543219,
3.3409021105857057,
11.452988535637028,
4.7498236281562995,
7.317840520393598,
7.036095766798414,
2.4692772666657263,
5.140463941112809,
3.2877967920693725,
4.475808806052646,
1.1635255313049178,
7.704689560907985,
5.4312530910177,
4.033942688805284,
5.373413219683773,... | [
6.535699031978916,
0,
2.6785739332905414,
2.68993340223003,
8.481366051698515,
2.749397674415859,
0,
0,
9.31281372
] | [
56,
56,
56,
56,
83,
83,
83,
83,
83,
83,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003346788> | Ba2Bi3Pd5 | Ibam | Ba-Bi-Pd | 20 | # generated using pymatgen
data_Ba2Bi3Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06329386
_cell_length_b 9.31281372
_cell_length_c 9.31281372
_cell_angle_alpha 72.82882692
_cell_angle_beta 67.71434663
_cell_angle_gamma 67.71434663
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.035713 | null | null | 0.000056 | 6,033.466109 | 59.380287 |
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