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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
4.314255315800422,
2.096212486660685,
2.2862090725463085,
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0.8721711792532525,
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22,
22,
22,
22,
22,
28,
28,
83,
83,
83,
83
] | [
1,
1,
1
] | mp-571457 | Ti4NiBi2 | I4/mcm | Bi-Ni-Ti | 14 | # generated using pymatgen
data_Ti4NiBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80404705
_cell_length_b 7.93087077
_cell_length_c 7.93087077
_cell_angle_alpha 84.73684277
_cell_angle_beta 72.36993094
_cell_angle_gamma 72.36993094
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | null | 4,343.746848 | 97.845657 |
[
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22,
22,
22,
22,
22,
22,
28,
83,
83
] | [
1,
1,
1
] | alex<agm002244741> | Ti6NiBi2 | P-62m | Bi-Ni-Ti | 9 | # generated using pymatgen
data_Ti6NiBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52565839
_cell_length_b 7.39026013
_cell_length_c 7.39026013
_cell_angle_alpha 120.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.021166 | null | null | -0.000008 | 3,999.873405 | 108.404198 |
[
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3.93758051145022,
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3.10781184270366... | [
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22,
22,
22,
22,
22,
22,
22,
22,
28,
83,
83
] | [
1,
1,
1
] | alex<agm003526458> | Ti8NiBi2 | C2/m | Bi-Ni-Ti | 11 | # generated using pymatgen
data_Ti8NiBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72259488
_cell_length_b 5.42204009
_cell_length_c 8.00296716
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_cell_angle_beta 107.16070032
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.072052 | null | null | -0.000017 | 3,732.595486 | 103.406097 |
[
1.872172325,
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0,
3.8538319
] | [
24,
27,
78,
78
] | [
1,
1,
1
] | mp-570863 | CrCoPt2 | P4/mmm | Co-Cr-Pt | 4 | # generated using pymatgen
data_CrCoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74434465
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_chemical_formula_structural ... | 0 | 0 | null | null | 7,828.484559 | 218.670929 |
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27,
78,
78
] | [
1,
1,
1
] | alex<agm003968428> | CrCoPt2 | I4/mmm | Co-Cr-Pt | 4 | # generated using pymatgen
data_CrCoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81177824
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_cell_length_c 4.62712589
_cell_angle_alpha 114.32391919
_cell_angle_beta 114.32391919
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.076377 | null | null | 0.038057 | 7,828.484559 | 228.591873 |
[
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0,
0,
3.68602449
] | [
24,
27,
27,
78
] | [
1,
1,
1
] | alex<agm002334060> | CrCo2Pt | P4/mmm | Co-Cr-Pt | 4 | # generated using pymatgen
data_CrCo2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67388727
_cell_length_b 3.68602449
_cell_length_c 3.68602449
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.076157 | null | null | 0.04948 | 6,320.618847 | 219.843689 |
[
5.416083747732,
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2.892795,
4.013079,
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2... | [
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21,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-5690 | GdScO3 | Pnma | Gd-O-Sc | 20 | # generated using pymatgen
data_GdScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51888400
_cell_length_b 5.78559000
_cell_length_c 8.02615800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.011745 | 3.1418 | 161.700307 | 0.109257 | 2,852.773675 | 153.726501 |
[
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1... | [
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4.861260476503057e-16,
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20,
20,
20,
20,
12,
12,
12,
12,
13,
13,
13,
13
] | [
1,
1,
1
] | alex<agm002286735> | CaMgAl | Pnma | Al-Ca-Mg | 12 | # generated using pymatgen
data_CaMgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42971048
_cell_length_b 7.93904084
_cell_length_c 8.88509986
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.099336 | null | null | 0.000392 | 1,086.319048 | 36.953823 |
[
0,
0,
0,
0,
0,
6.20062151,
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2.091579412202627,
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0,
... | [
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12.40124302
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64,
64,
21,
21,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002177165> | GdScO3 | P6_3/mmc | Gd-O-Sc | 10 | # generated using pymatgen
data_GdScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62272181
_cell_length_b 3.62272181
_cell_length_c 12.40124302
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.021702 | null | null | 0.09925 | 2,852.773675 | 154.529037 |
[
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1.5069389877740523e-16,
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2.46101813,
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0,
0
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3.0138779755481045e-16,
0,
0,
4.92203626
] | [
64,
64,
64,
21,
8
] | [
1,
1,
1
] | alex<agm001108838> | Gd3ScO | Pm-3m | Gd-O-Sc | 5 | # generated using pymatgen
data_Gd3ScO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92203626
_cell_length_b 4.92203626
_cell_length_c 4.92203626
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.056448 | null | null | 0.184314 | 3,140.059366 | 95.702446 |
[
1.4923540281009245e-10,
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3.6772190163328564,
3.491737636809136,
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1.... | [
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0,
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] | [
63,
63,
6,
7,
7,
17,
17
] | [
1,
1,
1
] | mp-582618 | Eu2C(NCl)2 | C2/m | C-Cl-Eu-N | 7 | # generated using pymatgen
data_Eu2C(NCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22310376
_cell_length_b 5.28033660
_cell_length_c 7.26228723
_cell_angle_alpha 97.49874206
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.57127926
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.072573 | 0.6898 | null | null | 2,575.694798 | 39.93219 |
[
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2.3907176379165165,
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3.9542261906463847,
4.725179678896963,
0.4239467341466895,
5.661349... | [
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0,
6.43230167
] | [
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14,
14,
14,
14,
7,
7,
7,
7,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6015 | LiSiNO | Pca2_1 | Li-N-O-Si | 16 | # generated using pymatgen
data_LiSiNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78050910
_cell_length_b 5.23180143
_cell_length_c 6.43230167
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.072016 | 5.2544 | null | null | 1,110.839025 | 104.186348 |
[
1.590187449636097,
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0.5871767830813129,
2.679165193671075,
4.132885339778963,
2.593198116190881,
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4.132885339778... | [
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3.572488337752965,
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0,
5.81317253
] | [
66,
5,
5,
45,
45,
6
] | [
1,
1,
1
] | mp-571041 | DyB2Rh2C | I4/mmm | B-C-Dy-Rh | 6 | # generated using pymatgen
data_DyB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79997053
_cell_length_b 3.79997053
_cell_length_c 5.81317253
_cell_angle_alpha 71.17293776
_cell_angle_beta 71.17293776
_cell_angle_gamma 89.97392476
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.017328 | 0 | null | null | 5,472.127937 | 173.763199 |
[
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3.060385820720231,
3.174300110756878,
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3.107427913451... | [
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0,
5.84723813
] | [
66,
66,
14,
14,
44,
44,
6
] | [
1,
1,
1
] | alex<agm002258901> | Dy2Si2Ru2C | C2/m | C-Dy-Ru-Si | 7 | # generated using pymatgen
data_Dy2Si2Ru2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05481985
_cell_length_b 5.82355170
_cell_length_c 5.84723813
_cell_angle_alpha 72.05087351
_cell_angle_beta 69.71259363
_cell_angle_gamma 69.62642301
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.000015 | 4,513.183964 | 123.859848 |
[
1.7056307396355177,
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4.5013386658008,
2.598849090413762,
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7.315617... | [
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2.9542390999999997,
1.7056307396355166,
4.824252248786005,
2.9542391,
0,
0,
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] | [
56,
56,
71,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6145 | Ba2LuRuO6 | Fm-3m | Ba-Lu-O-Ru | 10 | # generated using pymatgen
data_Ba2LuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90847820
_cell_length_b 5.90847820
_cell_length_c 5.90847820
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0.0556 | null | 0.02058 | 3,140.095354 | 121.96093 |
[
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] | [
81,
81,
15,
79,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004769490> | Tl2PAuSe4 | C2 | Au-P-Se-Tl | 8 | # generated using pymatgen
data_Tl2PAuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77645918
_cell_length_b 6.77694219
_cell_length_c 6.84101510
_cell_angle_alpha 110.18648124
_cell_angle_beta 113.40206478
_cell_angle_gamma 104.49371870
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.037614 | null | null | -0 | 3,791.951386 | 14.696959 |
[
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81,
15,
79,
79,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004774229> | TlP(AuSe2)2 | I222 | Au-P-Se-Tl | 8 | # generated using pymatgen
data_TlP(AuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52101680
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_chemical_formula_structur... | 0.030775 | null | null | -0 | 2,624.492133 | 17.999708 |
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8,
8,
8,
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8,
8,
8
] | [
1,
1,
1
] | mp-6076 | Ca4LaB3O10 | Cm | B-Ca-La-O | 18 | # generated using pymatgen
data_Ca4LaB3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65555471
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12,
12,
12,
12,
13,
13,
13,
13
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1,
1,
1
] | alex<agm001058448> | CaMgAl | Amm2 | Al-Ca-Mg | 12 | # generated using pymatgen
data_CaMgAl
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_cell_length_a 5.96165056
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_chemical_formula_structural ... | 0.056737 | null | null | 0 | 1,086.319048 | 39.014034 |
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59,
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28,
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5,
6
] | [
1,
1,
1
] | mp-6140 | PrNi2B2C | I4/mmm | B-C-Ni-Pr | 6 | # generated using pymatgen
data_PrNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72571000
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59,
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28,
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6,
6
] | [
1,
1,
1
] | alex<agm002138253> | PrNiBC | P4/nmm | B-C-Ni-Pr | 8 | # generated using pymatgen
data_PrNiBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76502675
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_chemical_formula_structural ... | 0.025601 | null | null | -0.000038 | 2,483.923812 | 136.78833 |
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65,
13,
13,
13,
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28,
32,
32
] | [
1,
1,
1
] | mp-570138 | Tb2Al4NiGe2 | I4/mmm | Al-Ge-Ni-Tb | 9 | # generated using pymatgen
data_Tb2Al4NiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15060200
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_chemical_formula_struc... | 0 | 0 | null | -0.000001 | 2,314.148211 | 87.88604 |
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65,
65,
65,
13,
13,
13,
28,
32,
32
] | [
1,
1,
1
] | alex<agm002133950> | Tb3Al3NiGe2 | P-62m | Al-Ge-Ni-Tb | 9 | # generated using pymatgen
data_Tb3Al3NiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20316056
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65,
65,
13,
28,
28,
28,
28,
32,
32,
32
] | [
1,
1,
1
] | alex<agm004510641> | Tb2AlNi4Ge3 | P-4m2 | Al-Ge-Ni-Tb | 10 | # generated using pymatgen
data_Tb2AlNi4Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05528792
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.039153 | null | null | 0.0003 | 2,230.055783 | 115.690254 |
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-573037 | Tb2MnNiO6 | P2_1/c | Mn-Ni-O-Tb | 20 | # generated using pymatgen
data_Tb2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29363300
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.1853 | null | 0.04441 | 2,313.390682 | 166.634903 |
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65,
65,
25,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002230082> | Tb2MnNiO6 | C2/m | Mn-Ni-O-Tb | 10 | # generated using pymatgen
data_Tb2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35278746
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56,
71,
26,
29,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-611378 | BaLuFeCuO5 | P4mm | Ba-Cu-Fe-Lu-O | 9 | # generated using pymatgen
data_BaLuFeCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85540500
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.01712 | 0 | null | null | 2,094.563225 | 127.626984 |
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7,
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7,
7,
7,
7
] | [
1,
1,
1
] | mp-570545 | Cs2ZnFe(CN)6 | Fm-3m | C-Cs-Fe-N-Zn | 16 | # generated using pymatgen
data_Cs2ZnFe(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39086958
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_cell_angle_alpha 60.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.014401 | 4.1512 | null | null | 3,452.65778 | 25.196045 |
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4,
4,
4,
4,
47
] | [
1,
1,
1
] | alex<agm002138512> | Be5Ag | F-43m | Ag-Be | 6 | # generated using pymatgen
data_Be5Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33563635
_cell_length_b 4.33563635
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_cell_angle_alpha 60.00000000
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | 0.047002 | null | null | -0.000065 | 2,166.095912 | 125.598915 |
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3.214967917159939,
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13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | alex<agm003587199> | Ca3MgAl8 | R3m | Al-Ca-Mg | 12 | # generated using pymatgen
data_Ca3MgAl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68962005
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.025125 | null | null | -0 | 1,133.090057 | 56.121426 |
[
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4,
4,
4,
4,
47
] | [
1,
1,
1
] | alex<agm003204232> | Be5Ag | P6/mmm | Ag-Be | 6 | # generated using pymatgen
data_Be5Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64176392
_cell_length_b 4.31511508
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_cell_angle_alpha 120.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.06239 | null | null | 0.000002 | 2,166.095912 | 117.381172 |
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4,
4,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm002201315> | BeAg3 | Cmcm | Ag-Be | 8 | # generated using pymatgen
data_BeAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98297442
_cell_length_b 5.55333107
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.57950278
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.086193 | null | null | -0 | 1,470.446455 | 82.62365 |
[
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2.3610573946997633,
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4,
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4,
4,
4,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003213617> | Be7Ag6 | R-3m | Ag-Be | 13 | # generated using pymatgen
data_Be7Ag6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68694813
_cell_length_b 4.68694813
_cell_length_c 8.94942890
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.095282 | null | null | -0.000169 | 1,630.920721 | 109.555565 |
[
0,
0,
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0,
7.290054
] | [
26,
53,
53
] | [
1,
1,
1
] | mp-571122 | FeI2 | P-3m1 | Fe-I | 3 | # generated using pymatgen
data_FeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01087241
_cell_length_b 4.01087241
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | 0.001586 | 0 | 8.931529 | 0.039384 | 4,186.821947 | 10.35205 |
[
0,
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0,
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2.079715965,
1.3181807215841648,
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2.0797159649999997,
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1.318180721... | [
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26,
26,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002150350> | FeI2 | P4_2/mnm | Fe-I | 6 | # generated using pymatgen
data_FeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15943193
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | 0.088283 | null | null | 0.040926 | 4,186.821947 | 5.108235 |
[
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6.131285909321017,
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1.4100253811696157,
4.649802914816014,
0.97378508421... | [
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0,
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26,
26,
26,
26,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002150352> | FeI2 | P2_1/c | Fe-I | 12 | # generated using pymatgen
data_FeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44888824
_cell_length_b 8.31828770
_cell_length_c 8.75211982
_cell_angle_alpha 112.93593576
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_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | 0 | null | null | 0.032036 | 4,186.821947 | 4.000195 |
[
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2.705852525837105,
0.37908784282200003,
5.304189691881205,
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7.33676216
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26,
26,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002150353> | FeI3 | C2/m | Fe-I | 8 | # generated using pymatgen
data_FeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81560039
_cell_length_b 6.81560039
_cell_length_c 7.33676216
_cell_angle_alpha 98.09352641
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_cell_angle_gamma 119.92548617
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | 0.051237 | null | null | 0.020572 | 4,365.068509 | 6.01276 |
[
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4.589962114998925,
4.546914013751814,
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... | [
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26,
26,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002272709> | FeI3 | R-3 | Fe-I | 8 | # generated using pymatgen
data_FeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81533974
_cell_length_b 6.81533974
_cell_length_c 8.06586548
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_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | 0 | null | null | 0.007061 | 4,365.068509 | 6.876607 |
[
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2.089309981004282,
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2.9878870368545036,
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0,
7.42174363
] | [
26,
53,
53,
53
] | [
1,
1,
1
] | alex<agm001283160> | FeI3 | Imm2 | Fe-I | 4 | # generated using pymatgen
data_FeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59028203
_cell_length_b 7.42174363
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_cell_angle_alpha 61.25420920
_cell_angle_beta 76.00271525
_cell_angle_gamma 76.00271525
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | 0.043943 | null | null | 0.026611 | 4,365.068509 | 6.058376 |
[
2.6913066,
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2.609258014735386,
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2... | [
3.5884088,
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0,
10.93752253
] | [
26,
26,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002272710> | FeI3 | P6_3/m | Fe-I | 8 | # generated using pymatgen
data_FeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58840880
_cell_length_b 10.93076673
_cell_length_c 10.93752253
_cell_angle_alpha 119.66668141
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.045476 | null | null | 0.02374 | 4,365.068509 | 5.877175 |
[
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2.8... | [
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3.1281012356238943e-16,
0,
0,
8.25035113
] | [
12,
12,
48,
48,
48,
48
] | [
1,
1,
1
] | mp-1094804 | MgCd2 | Cmcm | Cd-Mg | 6 | # generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21565600
_cell_length_b 5.10857700
_cell_length_c 8.25035113
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.23771058
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.001792 | 0 | null | 0.000005 | 1,221.951454 | 43.252205 |
[
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2.8403229032853967,
4.174008130038658,
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] | [
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] | [
20,
12,
13,
13,
13,
13
] | [
1,
1,
1
] | alex<agm003204342> | CaMgAl4 | F-43m | Al-Ca-Mg | 6 | # generated using pymatgen
data_CaMgAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56567496
_cell_length_b 5.56567496
_cell_length_c 5.56567496
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.037146 | null | null | 0.000001 | 1,045.769478 | 60.892063 |
[
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... | [
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7.346576749999999
] | [
26,
26,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002212222> | FeI3 | P6_3/mcm | Fe-I | 8 | # generated using pymatgen
data_FeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33532536
_cell_length_b 7.34657675
_cell_length_c 7.34657675
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | 0.016889 | null | null | 0.006774 | 4,365.068509 | 3.812371 |
[
-6.142709442954104e-16,
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2.143094705772633,
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1.4866856751047939,
2.516645838454733,
1.2570219446384186e-16,
1.4866856751047932,
5.544512330772633,
2.179479228430187,
1.... | [
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5.891428144260262,
4.165535207019642e-16,
0,
0,
7.39010132
] | [
26,
26,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003296426> | FeI3 | P-31m | Fe-I | 8 | # generated using pymatgen
data_FeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80283525
_cell_length_b 6.80283525
_cell_length_c 7.39010132
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | 0.06106 | null | null | 0.020961 | 4,365.068509 | 6.810461 |
[
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6.471212922975539,
2.668175271509157,
4.674249050438037,
8.83111577682133,... | [
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2.032650077400244,
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0,
9.92774898
] | [
26,
26,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002212223> | FeI3 | P2_1/m | Fe-I | 8 | # generated using pymatgen
data_FeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58034361
_cell_length_b 9.80165510
_cell_length_c 9.92774898
_cell_angle_alpha 78.03124494
_cell_angle_beta 89.84946685
_cell_angle_gamma 89.94930894
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | 0.046247 | null | null | 0.025877 | 4,365.068509 | 5.606375 |
[
1.9911154913612163,
5.42413273515546,
3.4441053994784534,
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4.4060706084913095,
5.288340094155551,
1.1853864896768518,
1.9616660261245042,
7.705471289820986... | [
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7.23217698020728,
4.560065901270922e-16,
0,
0,
9.07341339
] | [
26,
26,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003298143> | FeI4 | P2/c | Fe-I | 10 | # generated using pymatgen
data_FeI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64687470
_cell_length_b 7.44715277
_cell_length_c 9.07341339
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.80026972
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | 0 | null | null | 0.018567 | 4,463.02483 | 4.183853 |
[
5.066621904181586,
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5.337411689357833,
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2.5375531209727566,
6.413768049956546,
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1.988822191481798,
5.1073122805643685,
3.854442650718738,
3.439797113646965,
7.548012325531261,
0.4909919325422108,
4.937754172097125,
6.643867458750011,... | [
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0.036819190501463005,
0.022385033062806446,
6.926576363578923,
3.8093535488129158,
0,
0,
7.905007
] | [
26,
26,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002150355> | FeI4 | C2/c | Fe-I | 10 | # generated using pymatgen
data_FeI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73668413
_cell_length_b 7.90500700
_cell_length_c 7.90500700
_cell_angle_alpha 61.19100574
_cell_angle_beta 89.68684969
_cell_angle_gamma 89.68684969
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | 0.009361 | null | null | 0.010832 | 4,463.02483 | 4.585386 |
[
0,
0,
0,
2.883055143751274,
2.038627842681283,
4.99359799
] | [
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2.4967989950000007,
1.441527571875637,
4.077255685362565,
2.4967989950000002,
0,
0,
4.99359799
] | [
55,
17
] | [
1,
1,
1
] | mp-573697 | CsCl | Fm-3m | Cl-Cs | 2 | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99359799
_cell_length_b 4.99359799
_cell_length_c 4.99359799
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | 0 | 4.8482 | 11.780409 | -0.000004 | 5,052.387937 | 12.684641 |
[
5.119391099659284,
5.7907370597456245,
3.3041808805426203,
3.2899438198089097,
4.067502743447027,
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1.646549767462219,
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4.730966511880712,
6.762785152005975,
8.146103794682093,
8.045787594380334,
3.96630267530002,
1.697712910766498,
7.1920773519935945,... | [
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2.803111639187488,
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0.8313584282825057,
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10.282678820586382
] | [
55,
55,
55,
55,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004447686> | CsCl | I4/m | Cl-Cs | 8 | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84759496
_cell_length_b 10.28267882
_cell_length_c 10.28267882
_cell_angle_alpha 85.36255308
_cell_angle_beta 73.48047911
_cell_angle_gamma 73.48047911
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.095671 | null | null | 0 | 5,052.387937 | 6.887673 |
[
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0,
6.95945905
] | [
55,
55,
17,
17
] | [
1,
1,
1
] | alex<agm002143451> | CsCl | Cmcm | Cl-Cs | 4 | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47472116
_cell_length_b 5.50075900
_cell_length_c 6.95945905
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.54421312
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.04216 | null | null | -0 | 5,052.387937 | 10.573855 |
[
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0,
0,
7.0109307
] | [
55,
55,
17,
17
] | [
1,
1,
1
] | alex<agm004447689> | CsCl | P6_3/mmc | Cl-Cs | 4 | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98317831
_cell_length_b 5.98317831
_cell_length_c 7.01093070
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.036956 | null | null | 0.000007 | 5,052.387937 | 12.342059 |
[
2.4329238999999996,
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0,
0,
8.51029501
] | [
55,
55,
17,
17
] | [
1,
1,
1
] | alex<agm004447692> | CsCl | P6_3/mmc | Cl-Cs | 4 | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86584780
_cell_length_b 4.86584780
_cell_length_c 8.51029501
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.020302 | null | null | 0.000033 | 5,052.387937 | 13.320526 |
[
0,
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2.1164148549999995,
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70,
70,
70,
70,
30,
30,
30,
30,
33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm002326121> | YbZnAs | P6_3/mmc | As-Yb-Zn | 12 | # generated using pymatgen
data_YbZnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23282971
_cell_length_b 4.23282971
_cell_length_c 16.07595048
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.045642 | null | null | 0.00004 | 3,064.701985 | 54.061371 |
[
0,
0,
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0,
5.54474359
] | [
55,
17
] | [
1,
1,
1
] | alex<agm004447697> | CsCl | F-43m | Cl-Cs | 2 | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54474359
_cell_length_b 5.54474359
_cell_length_c 5.54474359
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | 0.084876 | null | null | -0 | 5,052.387937 | 5.526549 |
[
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1.7314197607190571,
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4.... | [
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55,
55,
55,
55,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004447687> | CsCl | I4/mcm | Cl-Cs | 8 | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02266793
_cell_length_b 9.07588573
_cell_length_c 9.07588573
_cell_angle_alpha 81.39156829
_cell_angle_beta 67.23911882
_cell_angle_gamma 67.23911882
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | 0.047711 | null | null | 0 | 5,052.387937 | 14.790818 |
[
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7.168168875000001,
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2.38... | [
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55,
55,
55,
55,
55,
55,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004447694> | CsCl | Pm-3n | Cl-Cs | 12 | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55755850
_cell_length_b 9.55755850
_cell_length_c 9.55755850
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | 0.092374 | null | null | -0.000018 | 5,052.387937 | 15.486315 |
[
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1.8120029035436802,
1.8733022850173855,
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0,
9.114461891780167
] | [
55,
55,
55,
17
] | [
1,
1,
1
] | alex<agm001283417> | Cs3Cl | Imm2 | Cl-Cs | 4 | # generated using pymatgen
data_Cs3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71153645
_cell_length_b 8.97010440
_cell_length_c 9.11446189
_cell_angle_alpha 119.47744212
_cell_angle_beta 104.97899254
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.096339 | null | null | 0.000081 | 5,632.543159 | 8.033349 |
[
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2.5210920627116873,
3.45... | [
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] | [
57,
57,
57,
57,
32,
32,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003341365> | La4Ge2Cl3 | P-3m1 | Cl-Ge-La | 9 | # generated using pymatgen
data_La4Ge2Cl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37951411
_cell_length_b 4.37951411
_cell_length_c 17.02974284
_cell_angle_alpha 90.07791581
_cell_angle_beta 89.92208419
_cell_angle_gamma 120.00265578
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.011353 | null | null | -0.000043 | 2,673.235359 | 39.608845 |
[
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] | [
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0,
10.42094797
] | [
57,
57,
32,
17,
17
] | [
1,
1,
1
] | alex<agm002142521> | La2GeCl2 | R-3m | Cl-Ge-La | 5 | # generated using pymatgen
data_La2GeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36863955
_cell_length_b 4.36863955
_cell_length_c 10.42094797
_cell_angle_alpha 77.90058683
_cell_angle_beta 77.90058683
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.001828 | null | null | 0.00003 | 2,623.877309 | 30.52627 |
[
2.1955911150000005,
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3.802875363826801,
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0,
0,
9.71308477
] | [
57,
57,
32,
17,
17
] | [
1,
1,
1
] | alex<agm002142520> | La2GeCl2 | P-3m1 | Cl-Ge-La | 5 | # generated using pymatgen
data_La2GeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39118223
_cell_length_b 4.39118223
_cell_length_c 9.71308477
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.000034 | 2,623.877309 | 29.79648 |
[
3.3188072624999996,
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1.106269087... | [
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0,
8.61333163
] | [
57,
57,
57,
57,
32,
32,
17,
17
] | [
1,
1,
1
] | alex<agm003613541> | La2GeCl | Pmmn | Cl-Ge-La | 8 | # generated using pymatgen
data_La2GeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42507635
_cell_length_b 6.06679059
_cell_length_c 8.61333163
_cell_angle_alpha 89.90644832
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.021888 | null | null | 0.000017 | 2,727.127932 | 52.134098 |
[
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0,
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] | [
57,
57,
32,
17
] | [
1,
1,
1
] | alex<agm001926218> | La2GeCl | R-3m | Cl-Ge-La | 4 | # generated using pymatgen
data_La2GeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40516548
_cell_length_b 4.40516548
_cell_length_c 7.30751594
_cell_angle_alpha 72.45748900
_cell_angle_beta 72.45748900
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000029 | 2,727.127932 | 51.732128 |
[
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2.452314214480267,
9.50031494588118,
3.004670741205664,
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] | [
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0,
7.99198192
] | [
57,
57,
32,
17
] | [
1,
1,
1
] | alex<agm005103215> | La2GeCl | R3m | Cl-Ge-La | 4 | # generated using pymatgen
data_La2GeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29471642
_cell_length_b 4.29471642
_cell_length_c 7.99198192
_cell_angle_alpha 74.41372608
_cell_angle_beta 74.41372608
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.074205 | null | null | 0.001656 | 2,727.127932 | 48.263111 |
[
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10.43339... | [
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12,
12,
12,
12,
12,
12,
12,
12,
12,
40,
50
] | [
1,
1,
1
] | mp-1027918 | Mg14ZrSn | P-6m2 | Mg-Sn-Zr | 16 | # generated using pymatgen
data_Mg14ZrSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35302066
_cell_length_b 6.35302066
_cell_length_c 10.43339395
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.082169 | 0 | null | 0.000001 | 1,085.512646 | 40.811203 |
[
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5.400921774796272,
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1.7694611177... | [
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0,
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] | [
57,
57,
57,
32,
17,
17
] | [
1,
1,
1
] | alex<agm003410539> | La3GeCl2 | Immm | Cl-Ge-La | 6 | # generated using pymatgen
data_La3GeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37429856
_cell_length_b 6.00392951
_cell_length_c 7.29261761
_cell_angle_alpha 114.30817154
_cell_angle_beta 107.45236503
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.006548 | null | null | 0.000046 | 2,741.922077 | 60.430714 |
[
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2.163287485,
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1.324631547070389e-16,
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... | [
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6.783281704978518,
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0,
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] | [
57,
57,
57,
57,
32,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003559535> | La4GeCl3 | Cmmm | Cl-Ge-La | 8 | # generated using pymatgen
data_La4GeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32657497
_cell_length_b 7.25655404
_cell_length_c 7.25655404
_cell_angle_alpha 110.80736589
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.036094 | null | null | 0.000893 | 2,749.693594 | 63.915474 |
[
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57,
57,
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32,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002262370> | La3GeCl3 | Pm-3m | Cl-Ge-La | 7 | # generated using pymatgen
data_La3GeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96772926
_cell_length_b 5.96772926
_cell_length_c 5.96772926
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000004 | 2,668.011175 | 59.93293 |
[
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57,
57,
32,
32,
17,
17
] | [
1,
1,
1
] | alex<agm002143478> | LaGeCl | P-3m1 | Cl-Ge-La | 6 | # generated using pymatgen
data_LaGeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35612504
_cell_length_b 4.35612504
_cell_length_c 10.85271340
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.097798 | null | null | -0.000041 | 2,517.434448 | 41.926796 |
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57,
57,
32,
32,
17,
17
] | [
1,
1,
1
] | alex<agm003602701> | LaGeCl | Cmcm | Cl-Ge-La | 6 | # generated using pymatgen
data_LaGeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22113717
_cell_length_b 4.55071053
_cell_length_c 8.01041334
_cell_angle_alpha 106.50205118
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.087723 | null | null | 0.000011 | 2,517.434448 | 56.658463 |
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63,
14,
14,
44,
44
] | [
1,
1,
1
] | mp-581736 | Eu(SiRu)2 | I4/mmm | Eu-Ru-Si | 5 | # generated using pymatgen
data_Eu(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23872496
_cell_length_b 4.23872496
_cell_length_c 5.78033069
_cell_angle_alpha 111.50920694
_cell_angle_beta 111.50920694
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | -0.078646 | 5,226.687953 | 119.474838 |
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2.041853145... | [
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] | [
63,
14,
14,
14,
44
] | [
1,
1,
1
] | alex<agm002241041> | EuSi3Ru | I4mm | Eu-Ru-Si | 5 | # generated using pymatgen
data_EuSi3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23305153
_cell_length_b 4.23305153
_cell_length_c 5.88406515
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_cell_angle_beta 111.08206046
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.002731 | null | null | 0.069345 | 4,043.709799 | 96.017303 |
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46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003301363> | Pr2Cd2Pd15 | R-3m | Cd-Pd-Pr | 19 | # generated using pymatgen
data_Pr2Cd2Pd15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06727984
_cell_length_b 7.06727984
_cell_length_c 7.06727984
_cell_angle_alpha 81.71207411
_cell_angle_beta 81.71207411
_cell_angle_gamma 81.71207411
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.043439 | null | null | -0 | 6,627.062076 | 113.195389 |
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0,
5.23160864
] | [
59,
59,
48,
46
] | [
1,
1,
1
] | alex<agm001219213> | Pr2CdPd | P4/mmm | Cd-Pd-Pr | 4 | # generated using pymatgen
data_Pr2CdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91892389
_cell_length_b 5.23160864
_cell_length_c 5.23160864
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.092077 | null | null | 0.000001 | 3,737.412481 | 63.523495 |
[
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7.72157513
] | [
59,
59,
48,
46
] | [
1,
1,
1
] | alex<agm001125725> | Pr2CdPd | P4/mmm | Cd-Pd-Pr | 4 | # generated using pymatgen
data_Pr2CdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73669133
_cell_length_b 3.73669133
_cell_length_c 7.72157513
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.0498 | null | null | 0.000694 | 3,737.412481 | 59.241615 |
[
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] | [
12,
40,
40,
50
] | [
1,
1,
1
] | alex<agm002344166> | MgZr2Sn | I4/mmm | Mg-Sn-Zr | 4 | # generated using pymatgen
data_MgZr2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38477727
_cell_length_b 4.38477727
_cell_length_c 5.51099874
_cell_angle_alpha 113.44200202
_cell_angle_beta 113.44200202
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.083528 | null | null | -0.000019 | 2,078.4338 | 87.626709 |
[
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3.722597298161538,
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... | [
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] | [
59,
59,
59,
59,
59,
48,
48,
48,
48,
46
] | [
1,
1,
1
] | alex<agm003641579> | Pr5Cd4Pd | P4/mmm | Cd-Pd-Pr | 10 | # generated using pymatgen
data_Pr5Cd4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83701774
_cell_length_b 3.83701774
_cell_length_c 19.23784318
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.019971 | null | null | 0.003573 | 2,871.616146 | 50.472206 |
[
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2.1509096575,
2.1521139599999994,
5.2... | [
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4.648606707558051e-16,
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59,
59,
48,
48,
48,
48,
48,
48,
48,
48,
46,
46
] | [
1,
1,
1
] | alex<agm003748271> | PrCd4Pd | Pmma | Cd-Pd-Pr | 12 | # generated using pymatgen
data_PrCd4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30422792
_cell_length_b 7.59175088
_cell_length_c 8.60363863
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.02479 | null | null | 0.000207 | 2,686.925523 | 51.306782 |
[
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1.728776633800626,
4.973767... | [
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6.90953899
] | [
59,
59,
48,
48,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003620039> | PrCdPd2 | Pmmn | Cd-Pd-Pr | 8 | # generated using pymatgen
data_PrCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72818736
_cell_length_b 5.31108495
_cell_length_c 6.90953899
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.048813 | null | null | -0.000177 | 4,903.197688 | 90.389061 |
[
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2.808662980894883,
7.484523922811589,
1.6373784613781084,
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] | [
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0,
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] | [
59,
48,
46,
46
] | [
1,
1,
1
] | alex<agm002306920> | PrCdPd2 | R-3m | Cd-Pd-Pr | 4 | # generated using pymatgen
data_PrCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70761581
_cell_length_b 4.70761581
_cell_length_c 5.32211523
_cell_angle_alpha 63.75124202
_cell_angle_beta 63.75124202
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.041196 | null | null | -0 | 4,903.197688 | 89.518494 |
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] | [
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4.93343783
] | [
59,
48,
46,
46
] | [
1,
1,
1
] | alex<agm002350765> | PrCdPd2 | Fm-3m | Cd-Pd-Pr | 4 | # generated using pymatgen
data_PrCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93343783
_cell_length_b 4.93343783
_cell_length_c 4.93343783
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064298 | null | null | -0 | 4,903.197688 | 84.785942 |
[
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59,
59,
59,
59,
48,
48,
46,
46
] | [
1,
1,
1
] | alex<agm003744622> | Pr4CdPd | C2/c | Cd-Pd-Pr | 12 | # generated using pymatgen
data_Pr4CdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08630085
_cell_length_b 8.40753697
_cell_length_c 8.40753697
_cell_angle_alpha 115.06987724
_cell_angle_beta 101.26901650
_cell_angle_gamma 101.26901650
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.090051 | null | null | 0.000167 | 3,507.8388 | 58.481365 |
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4.877595719116081,
2.9705289598414795,
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2.4387978961667... | [
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] | [
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48,
48,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003465138> | Pr(CdPd2)2 | I4/mmm | Cd-Pd-Pr | 7 | # generated using pymatgen
data_Pr(CdPd2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61686944
_cell_length_b 5.66338231
_cell_length_c 5.66338231
_cell_angle_alpha 75.76435772
_cell_angle_beta 60.27131114
_cell_angle_gamma 60.27131114
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.041532 | null | null | -0 | 5,224.25057 | 103.384239 |
[
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0,
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2.162768346469138,
1.6369761... | [
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1,
1,
1
] | alex<agm003307786> | Pr2Cd2Pd3 | C2/m | Cd-Pd-Pr | 7 | # generated using pymatgen
data_Pr2Cd2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32553665
_cell_length_b 5.56961332
_cell_length_c 7.44048982
_cell_angle_alpha 105.12694906
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.84973820
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.028723 | null | null | 0.000006 | 4,504.162963 | 75.901566 |
[
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3.9645384448919447,
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0,
0,
2.047929734170539,
1.9405491207613323,
6.643475577725974,
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0,
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0,
0,
7.80728383
] | [
59,
59,
48,
48,
48,
46,
46
] | [
1,
1,
1
] | alex<agm003310119> | Pr2Cd3Pd2 | C2/m | Cd-Pd-Pr | 7 | # generated using pymatgen
data_Pr2Cd3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09585947
_cell_length_b 5.68654937
_cell_length_c 7.80728383
_cell_angle_alpha 94.42581843
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.10853329
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.062151 | null | null | 0.00008 | 3,623.98453 | 60.557961 |
[
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1.4699190661874768,
3.8838416529410815,
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3.622910718804197,
8.17632705... | [
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8.58497081
] | [
59,
59,
48,
48,
48,
48,
46,
46
] | [
1,
1,
1
] | alex<agm002179656> | PrCd2Pd | Cmcm | Cd-Pd-Pr | 8 | # generated using pymatgen
data_PrCd2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28650837
_cell_length_b 5.52543697
_cell_length_c 8.58497081
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.82318750
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000158 | 3,347.333446 | 69.867851 |
[
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2.197517315,
0,
1.3455912729428179e-16,
0,
0,
2.26723773
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0,
0,
4.53447546
] | [
12,
40,
40,
50
] | [
1,
1,
1
] | alex<agm001215026> | MgZr2Sn | P4/mmm | Mg-Sn-Zr | 4 | # generated using pymatgen
data_MgZr2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39503463
_cell_length_b 4.39503463
_cell_length_c 4.53447546
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.097164 | null | null | -0 | 2,078.4338 | 88.475975 |
[
0,
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3.1474290601998653,
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3.9305562991647154,
2.779323046358397,
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2.7793230463583973,
... | [
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5.451507099999999
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59,
48,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002307109> | PrCdPd4 | F-43m | Cd-Pd-Pr | 6 | # generated using pymatgen
data_PrCdPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45150710
_cell_length_b 5.45150710
_cell_length_c 5.45150710
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004675 | null | null | -0.000014 | 5,873.926281 | 121.0196 |
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3.051961296522917,
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2.4954210808302464,
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10.334066855701252,
3.7398564419663183,
2.289973694623721,
6.2... | [
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48,
48,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003537889> | PrCd2Pd9 | R-3m | Cd-Pd-Pr | 12 | # generated using pymatgen
data_PrCd2Pd9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37032922
_cell_length_b 5.37032922
_cell_length_c 9.30855739
_cell_angle_alpha 73.23410243
_cell_angle_beta 73.23410243
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085281 | null | null | -0 | 6,340.20486 | 111.833969 |
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1.291011806108436,
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3.449868356680282,
0.87058... | [
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0,
5.97797333
] | [
59,
59,
48,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003469652> | Pr2CdPd5 | I4mm | Cd-Pd-Pr | 8 | # generated using pymatgen
data_Pr2CdPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97797333
_cell_length_b 5.97797333
_cell_length_c 5.97797333
_cell_angle_alpha 99.50703772
_cell_angle_beta 114.67153223
_cell_angle_gamma 114.67153223
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.093095 | null | null | 0.000024 | 5,696.223599 | 91.154091 |
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0,
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2.329900042108429,
5.267276346922696,
1.745212350072392,
4.507012188151133,
3.260007929278677,
2.0693126069951377,
1.4929108893643703,
2.... | [
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2.2237422129542344,
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59,
48,
48,
48,
48,
48,
48,
48,
48,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003671904> | Pr(Cd2Pd)4 | I4/mmm | Cd-Pd-Pr | 13 | # generated using pymatgen
data_Pr(Cd2Pd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74281591
_cell_length_b 7.41541317
_cell_length_c 7.41541317
_cell_angle_alpha 81.37651882
_cell_angle_beta 67.21827233
_cell_angle_gamma 67.21827233
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.016924 | null | null | 0.000117 | 3,418.658407 | 63.556602 |
[
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2.9700007685524232,
2.2011797908983195,
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4.055792399425671,
2.102206891123137,
1.3956654871189107,
3.3280574790290185,
4.874916514375532,
2.332689480329415,
5.712541589784791,
0.4993541417685082,
3.09101... | [
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6.25697219032399,
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59,
48,
48,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003528402> | Pr(CdPd4)2 | C2/m | Cd-Pd-Pr | 11 | # generated using pymatgen
data_Pr(CdPd4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21030270
_cell_length_b 6.49141547
_cell_length_c 7.64849128
_cell_angle_alpha 104.83496366
_cell_angle_beta 105.97616602
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.037287 | null | null | -0.00047 | 6,195.075535 | 125.972229 |
[
1.8824591586043251,
3.830696779670633,
6.585074159297759,
2.9753223071242765,
6.64749340131606,
0.646528720260822,
3.830503131991399,
4.859392960395859,
3.638056792873205,
4.96344651261678,
1.5704076577347117,
7.601232535528686,
0.9198594846854986,
2.0656711370776994,
3.217781902410682,
... | [
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6.92506409747356,
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0,
0,
9.761515490082918
] | [
59,
59,
59,
59,
59,
59,
59,
59,
48,
48,
46
] | [
1,
1,
1
] | alex<agm003528401> | Pr8Cd2Pd | C2/m | Cd-Pd-Pr | 11 | # generated using pymatgen
data_Pr8Cd2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36604915
_cell_length_b 7.08314421
_cell_length_c 9.76151549
_cell_angle_alpha 101.65380134
_cell_angle_beta 105.95351514
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.064118 | null | null | 0.00052 | 3,180.067291 | 42.844707 |
[
0,
0,
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2.8802354323402946,
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1.7522764155691173,
0.6226314041381584,
2.982716390701074,
1.752276416202852,
2.1459192756297574,
2.436354333118014,
-0.3143152698718561,
1.3569475608486965,
1.5406008544834182,
3.8188681016438264
] | [
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3.9769551876014324,
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0,
0,
6.353592620633734
] | [
59,
13,
13,
31,
31
] | [
1,
1,
1
] | mp-570255 | Pr(AlGa)2 | I4/mmm | Al-Ga-Pr | 5 | # generated using pymatgen
data_Pr(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25460200
_cell_length_b 4.25460200
_cell_length_c 6.35359262
_cell_angle_alpha 109.56150761
_cell_angle_beta 109.56150761
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | 0.000048 | 2,260.50368 | 68.366379 |
[
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2.16088701,
4.035343674651576,
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2.16088701,
1.5... | [
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4.32177402,
2.646323360115595e-16,
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11.04134393
] | [
59,
59,
13,
13,
13,
13,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm002328107> | Pr(AlGa)2 | P4/nmm | Al-Ga-Pr | 10 | # generated using pymatgen
data_Pr(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32177402
_cell_length_b 4.32177402
_cell_length_c 11.04134393
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.054949 | null | null | 0.000459 | 2,260.50368 | 68.593185 |
[
1.6116910002463662,
3.8538771530219535,
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6.81003883024413,
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3.439296638982525,
5.035246685152816,
2.840170958595075,
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1.6849577857448808,
7.191185139396158,
0.7580197581924952,
2.1252374069121576,
2.72225091295... | [
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0,
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] | [
59,
59,
59,
59,
59,
59,
59,
59,
13,
31,
31
] | [
1,
1,
1
] | alex<agm003531064> | Pr8AlGa2 | C2/m | Al-Ga-Pr | 11 | # generated using pymatgen
data_Pr8AlGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10275201
_cell_length_b 7.64494858
_cell_length_c 9.51125961
_cell_angle_alpha 109.72355687
_cell_angle_beta 105.56003692
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.052957 | null | null | 0.000387 | 2,926.854463 | 48.08382 |
[
0,
0,
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0,
1.3357023235185109e-16,
2.181367435,
2.181367435,
2.2286120950000003
] | [
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4.36273487,
2.6714046470370217e-16,
0,
0,
4.45722419
] | [
59,
13,
13,
31
] | [
1,
1,
1
] | alex<agm001196228> | PrAl2Ga | P4/mmm | Al-Ga-Pr | 4 | # generated using pymatgen
data_PrAl2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36273487
_cell_length_b 4.36273487
_cell_length_c 4.45722419
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.099509 | null | null | 0 | 2,355.499878 | 68.110725 |
[
-1.33483938839796e-16,
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1.33483938839796e-16,
0,
0,
2.265436665,
2.179958155,
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] | [
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2.66967877679592e-16,
0,
0,
4.53087333
] | [
12,
12,
40,
50
] | [
1,
1,
1
] | alex<agm001213573> | Mg2ZrSn | P4/mmm | Mg-Sn-Zr | 4 | # generated using pymatgen
data_Mg2ZrSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35991631
_cell_length_b 4.35991631
_cell_length_c 4.53087333
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.067925 | null | null | 0.000086 | 1,746.021567 | 65.329239 |
[
2.8536719943554547,
4.4296443444169675,
7.5167679640556395,
1.8954521071512913,
3.9387847743326203,
1.5978818282848843,
3.5164253639657055,
1.3124361618114895,
4.461217815171938,
4.4746452511698696,
1.8032957318958367,
10.380103950942694,
5.506631406998479,
3.8036942915108867,
5.62224710... | [
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5.742080506228457,
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0,
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] | [
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59,
59,
59,
13,
13,
13,
13,
31,
31
] | [
1,
1,
1
] | alex<agm003401253> | Pr2Al2Ga | C2/m | Al-Ga-Pr | 10 | # generated using pymatgen
data_Pr2Al2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38217237
_cell_length_b 6.15115731
_cell_length_c 10.33665195
_cell_angle_alpha 83.34901392
_cell_angle_beta 77.76202780
_cell_angle_gamma 69.13255431
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.046753 | null | null | -0.000001 | 2,614.206182 | 69.834015 |
[
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3.3211047812713024,
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7.337321976271302,
5.673839136683817,
0,
0,
0,
2.758006865714833,
4.016217195,
-1.0379... | [
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4.918447532537312e-16,
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] | [
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13,
13,
13,
13,
13,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003335448> | Pr2Al3Ga4 | Cmce | Al-Ga-Pr | 18 | # generated using pymatgen
data_Pr2Al3Ga4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89368351
_cell_length_b 8.03243439
_cell_length_c 8.36662778
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.62278086
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.036147 | null | null | -0.000001 | 2,313.508008 | 70.597931 |
[
0,
0,
0,
3.9863565499999996,
3.632056337257036,
-1.835244586548653,
1.4040201301376576,
6.038496547356822,
-0.45871163017011896,
6.568692969862342,
3.312669719853297,
0.9186235388165264,
5.390376680137658,
6.944726057110333,
-0.9166210477321269,
2.582336419862342,
2.4064402100997855,... | [
7.9727131,
0,
4.881878789217586e-16,
-4.4479861677446885e-16,
7.264112674514072,
-3.6704891730973066,
0,
0,
9.02329643
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
13,
13,
13,
13,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003316130> | Pr5(AlGa)2 | Cmce | Al-Ga-Pr | 18 | # generated using pymatgen
data_Pr5(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97271310
_cell_length_b 8.13878515
_cell_length_c 9.02329643
_cell_angle_alpha 116.80704917
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.079767 | null | null | -0.000009 | 2,787.445295 | 51.97805 |
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