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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
4.625532915,
6.096681714181906,
1.9878273785272365,
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1... | [
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55,
29,
29,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003542591> | Cs3CuO3 | P6_3/mmc | Cs-Cu-O | 14 | # generated using pymatgen
data_Cs3CuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16737722
_cell_length_b 8.58350105
_cell_length_c 8.58347810
_cell_angle_alpha 119.81581696
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
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_chemical_formula_structural ... | 0.049965 | null | null | 0.010118 | 4,922.222982 | 20.702032 |
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2.67514091329144... | [
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] | [
1,
1,
1
] | alex<agm003421783> | Cs3CuO2 | Pnnm | Cs-Cu-O | 12 | # generated using pymatgen
data_Cs3CuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70257939
_cell_length_b 6.19984889
_cell_length_c 11.72901841
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_chemical_formula_structural ... | 0 | null | null | -0.000015 | 5,065.371829 | 16.30962 |
[
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13.871345
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41,
41,
41,
41,
50,
50,
6,
6
] | [
1,
1,
1
] | mp-5443 | Nb2SnC | P6_3/mmc | C-Nb-Sn | 8 | # generated using pymatgen
data_Nb2SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28130796
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_cell_length_c 13.87134500
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 160.087051 | 0.000011 | 5,784.834368 | 166.537048 |
[
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0.34517130801319645,
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41,
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50,
6
] | [
1,
1,
1
] | alex<agm003613726> | Nb2SnC | C2/m | C-Nb-Sn | 4 | # generated using pymatgen
data_Nb2SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20015548
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.047838 | null | null | 0.000001 | 5,784.834368 | 164.578705 |
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41,
41,
41,
41,
41,
50,
50,
50,
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6,
6
] | [
1,
1,
1
] | alex<agm003444030> | Nb4Sn2C | Pbam | C-Nb-Sn | 14 | # generated using pymatgen
data_Nb4Sn2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30918169
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_chemical_formula_structural ... | 0.049665 | null | null | 0.000181 | 5,887.038578 | 153.9198 |
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10.0... | [
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38,
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38,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-4632 | Sr3(PO4)2 | R-3m | O-P-Sr | 13 | # generated using pymatgen
data_Sr3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46055162
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 5.4064 | null | -0 | 2,580.61604 | 64.095947 |
[
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3.088911585945635,
4.085490710957352,
0.10691173480864626,
2.392760729938015,
0.1042310821... | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003573879> | Sr3PO6 | Cmc2_1 | O-P-Sr | 20 | # generated using pymatgen
data_Sr3PO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36396368
_cell_length_b 7.98855655
_cell_length_c 7.98855655
_cell_angle_alpha 103.28335998
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.054164 | null | null | 0.000532 | 2,551.224823 | 54.18573 |
[
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1.9999503318980658,
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3.225433176681814,
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3.731160320964... | [
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38,
38,
38,
38,
38,
38,
15,
15,
15,
8,
8
] | [
1,
1,
1
] | alex<agm003347444> | Sr6P3O2 | I4/mmm | O-P-Sr | 11 | # generated using pymatgen
data_Sr6P3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88740504
_cell_length_b 4.88740504
_cell_length_c 12.64704433
_cell_angle_alpha 101.14094721
_cell_angle_beta 101.14094721
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.071251 | null | null | 0 | 3,176.960662 | 46.218529 |
[
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1.2104902609723003,
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2.40229615811027,
7.17852696212199,
2.518433886874004,
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1.... | [
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] | [
68,
68,
68,
31,
31,
31,
28,
28
] | [
1,
1,
1
] | alex<agm002296443> | Er3Ga3Ni2 | C2/m | Er-Ga-Ni | 8 | # generated using pymatgen
data_Er3Ga3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08447394
_cell_length_b 4.88679975
_cell_length_c 8.12387829
_cell_angle_alpha 100.18262618
_cell_angle_beta 104.55959980
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.071654 | null | null | -0.000011 | 2,570.235055 | 97.457512 |
[
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0.7010567865023039,
3.7082478941839465,
4.2712644454... | [
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6.05040825
] | [
38,
38,
15,
15,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002300066> | Sr2P2O7 | C2/m | O-P-Sr | 11 | # generated using pymatgen
data_Sr2P2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82316397
_cell_length_b 6.05040825
_cell_length_c 6.05040825
_cell_angle_alpha 106.49108385
_cell_angle_beta 95.80516405
_cell_angle_gamma 95.80516405
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.055616 | null | null | -0 | 2,570.713464 | 52.288071 |
[
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3.18... | [
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57,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-542724 | LaNbO4 | C2/c | La-Nb-O | 12 | # generated using pymatgen
data_LaNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41854654
_cell_length_b 5.48245030
_cell_length_c 7.01229055
_cell_angle_alpha 112.72149152
_cell_angle_beta 112.43533511
_cell_angle_gamma 90.69184273
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000073 | 3.6083 | null | null | 4,327.724828 | 106.088348 |
[
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3.7224543879808576,... | [
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57,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-5295 | LaNbO4 | I4_1/a | La-Nb-O | 12 | # generated using pymatgen
data_LaNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44981733
_cell_length_b 5.44981733
_cell_length_c 7.02596368
_cell_angle_alpha 112.81980099
_cell_angle_beta 112.81980099
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 3.9322 | null | null | 4,327.724828 | 106.097191 |
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0.376128063231647... | [
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41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002173548> | LaNbO4 | I4_1/amd | La-Nb-O | 12 | # generated using pymatgen
data_LaNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42072613
_cell_length_b 6.42072613
_cell_length_c 6.42072613
_cell_angle_alpha 106.91550881
_cell_angle_beta 106.91550881
_cell_angle_gamma 114.71328110
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.042935 | null | null | 0 | 4,327.724828 | 80.158463 |
[
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0.351885564592... | [
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41,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002173547> | LaNbO4 | P2/c | La-Nb-O | 12 | # generated using pymatgen
data_LaNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33246784
_cell_length_b 5.54529760
_cell_length_c 5.77010942
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 95.88627235
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008471 | null | null | 0 | 4,327.724828 | 109.211006 |
[
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6.022119293540876,
3.499998602895472,
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57,
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41,
41,
8,
8,
8,
8,
8,
8,
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8
] | [
1,
1,
1
] | alex<agm002173549> | LaNbO4 | Cmc2_1 | La-Nb-O | 12 | # generated using pymatgen
data_LaNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97482057
_cell_length_b 5.70836946
_cell_length_c 7.75270719
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.85362274
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046266 | null | null | -0 | 4,327.724828 | 140.529892 |
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1,
1
] | alex<agm003368531> | La5Nb2O12 | C2/m | La-Nb-O | 19 | # generated using pymatgen
data_La5Nb2O12
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1,
1,
1
] | mp-4744 | Ca(NiAs)2 | I4/mmm | As-Ca-Ni | 5 | # generated using pymatgen
data_Ca(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08575600
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1,
1
] | alex<agm002141585> | Ca(NiAs)2 | P4/nmm | As-Ca-Ni | 10 | # generated using pymatgen
data_Ca(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16306706
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1,
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] | alex<agm002203791> | Ca(NiAs)2 | C2/m | As-Ca-Ni | 5 | # generated using pymatgen
data_Ca(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
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1,
1
] | alex<agm003477911> | Er5GaNi2 | I4/mcm | Er-Ga-Ni | 16 | # generated using pymatgen
data_Er5GaNi2
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1,
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] | alex<agm002141586> | Ca(NiAs)2 | P-3m1 | As-Ca-Ni | 5 | # generated using pymatgen
data_Ca(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
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1,
1,
1
] | alex<agm002203819> | CaNiAs | P-6m2 | As-Ca-Ni | 3 | # generated using pymatgen
data_CaNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02677848
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1,
1,
1
] | alex<agm002203821> | CaNiAs | P2_13 | As-Ca-Ni | 12 | # generated using pymatgen
data_CaNiAs
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_cell_length_a 6.22783900
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33
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1,
1,
1
] | alex<agm002141609> | CaNiAs | P6_3/mmc | As-Ca-Ni | 6 | # generated using pymatgen
data_CaNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04923533
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1,
1
] | alex<agm002203818> | CaNiAs | I4_1md | As-Ca-Ni | 6 | # generated using pymatgen
data_CaNiAs
_symmetry_space_group_name_H-M 'P 1'
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1,
1,
1
] | alex<agm003598278> | CaNiAs | P4/nmm | As-Ca-Ni | 6 | # generated using pymatgen
data_CaNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10474137
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1,
1,
1
] | alex<agm003483889> | Ca(Ni3As)2 | P4/mmm | As-Ca-Ni | 9 | # generated using pymatgen
data_Ca(Ni3As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78975667
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] | [
1,
1,
1
] | alex<agm002141604> | Ca(Ni2As)2 | R-3m | As-Ca-Ni | 7 | # generated using pymatgen
data_Ca(Ni2As)2
_symmetry_space_group_name_H-M 'P 1'
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33,
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33
] | [
1,
1,
1
] | alex<agm003331112> | Ca3Ni2As3 | Cmcm | As-Ca-Ni | 16 | # generated using pymatgen
data_Ca3Ni2As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19226763
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] | [
1,
1,
1
] | alex<agm002261188> | Ca3(NiAs)4 | P-3m1 | As-Ca-Ni | 11 | # generated using pymatgen
data_Ca3(NiAs)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98835243
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1,
1,
1
] | alex<agm003695921> | Er(GaNi)6 | Immm | Er-Ga-Ni | 13 | # generated using pymatgen
data_Er(GaNi)6
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12.250096740643443
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20,
20,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm003380779> | Ca3(NiAs)4 | Immm | As-Ca-Ni | 11 | # generated using pymatgen
data_Ca3(NiAs)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06456992
_cell_length_b 4.07995435
_cell_length_c 12.25009674
_cell_angle_alpha 99.52687925
_cell_angle_beta 99.54949239
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | -0.000004 | 2,644.375846 | 68.365021 |
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20,
20,
20,
20,
28,
33,
33
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1,
1,
1
] | alex<agm002260766> | Ca6NiAs2 | P-62m | As-Ca-Ni | 9 | # generated using pymatgen
data_Ca6NiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42256882
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_chemical_formula_structural... | 0.072102 | null | null | 0.000021 | 2,334.307711 | 36.037693 |
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28,
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33,
33
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1,
1,
1
] | alex<agm003476098> | CaNi5As2 | Immm | As-Ca-Ni | 8 | # generated using pymatgen
data_CaNi5As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73182656
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_chemical_formula_structural ... | 0.044791 | null | null | 0.002268 | 2,274.963063 | 111.865593 |
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28,
28,
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33,
33,
33,
33
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1,
1,
1
] | alex<agm003342517> | Ca2Ni3As4 | Fmmm | As-Ca-Ni | 9 | # generated using pymatgen
data_Ca2Ni3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45591395
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6,
6,
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7,
7
] | [
1,
1,
1
] | mp-5496 | Al5C3N | P6_3/mmc | Al-C-N | 18 | # generated using pymatgen
data_Al5C3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34562755
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_chemical_formula_structural ... | 0.045596 | 1.4427 | null | null | 864.720874 | 160.960983 |
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13,
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6,
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6,
6,
6,
6,
7,
7
] | [
1,
1,
1
] | mp-570079 | Al5C3N | P6_3mc | Al-C-N | 18 | # generated using pymatgen
data_Al5C3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30871004
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_chemical_formula_structural ... | 0.049027 | 0.8374 | null | 0.000001 | 864.720874 | 165.523148 |
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76,
76
] | [
1,
1,
1
] | alex<agm002254527> | Ca(BOs)2 | I4/mmm | B-Ca-Os | 5 | # generated using pymatgen
data_Ca(BOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02086836
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.039594 | null | null | -0.000004 | 8,063.929347 | 126.280762 |
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76,
76,
76,
76
] | [
1,
1,
1
] | alex<agm002136903> | Ca(BOs)2 | Fddd | B-Ca-Os | 10 | # generated using pymatgen
data_Ca(BOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61941657
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_chemical_formula_structur... | 0.055315 | null | null | 0.000121 | 8,063.929347 | 140.279388 |
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20,
20,
5,
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76,
76
] | [
1,
1,
1
] | alex<agm001024637> | CaBOs | P4/nmm | B-Ca-Os | 6 | # generated using pymatgen
data_CaBOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03876200
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_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.033087 | null | null | -0.000003 | 7,518.41207 | 98.126244 |
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57,
57,
29,
29,
34,
34,
8,
8
] | [
1,
1,
1
] | mp-552488 | LaCuSeO | P4/nmm | Cu-La-O-Se | 8 | # generated using pymatgen
data_LaCuSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06951200
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_cell_length_c 8.82454000
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.027603 | 1.5381 | null | -0 | 2,299.67942 | 75.894981 |
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28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003346345> | Er2Ga5Ni3 | Ibam | Er-Ga-Ni | 20 | # generated using pymatgen
data_Er2Ga5Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46537656
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.003077 | null | null | 0.000001 | 2,285.22397 | 92.101593 |
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29,
34,
34,
8,
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8,
8,
8,
8,
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] | [
1,
1,
1
] | alex<agm004892822> | LaCu(SeO4)2 | P-3m1 | Cu-La-O-Se | 12 | # generated using pymatgen
data_LaCu(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52510808
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.048618 | null | null | -0.000024 | 1,822.342948 | 41.304607 |
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8,
8,
8,
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8
] | [
1,
1,
1
] | alex<agm004976401> | LiAl2AsO6 | C2/c | Al-As-Li-O | 20 | # generated using pymatgen
data_LiAl2AsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55294569
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.068337 | null | null | 0 | 1,858.321185 | 78.710159 |
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63,
63,
29,
29,
34,
34,
8,
8
] | [
1,
1,
1
] | mp-510596 | EuCuSeO | P4/nmm | Cu-Eu-O-Se | 8 | # generated using pymatgen
data_EuCuSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01377697
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.031503 | 0 | null | null | 2,333.341386 | 63.18375 |
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1,
1,
1
] | [
1,
1,
1
] | mp-510579 | PrNiSnH | Pnma | H-Ni-Pr-Sn | 16 | # generated using pymatgen
data_PrNiSnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40555505
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | null | 2,245.570221 | 66.407585 |
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59,
28,
50,
1
] | [
1,
1,
1
] | alex<agm005180551> | PrNiSnH | P3m1 | H-Ni-Pr-Sn | 4 | # generated using pymatgen
data_PrNiSnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36722826
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.042532 | null | null | 0.000002 | 2,245.570221 | 63.139389 |
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28,
28,
28,
28,
50,
50,
1,
1
] | [
1,
1,
1
] | alex<agm005008650> | PrNi2SnH | Cmcm | H-Ni-Pr-Sn | 10 | # generated using pymatgen
data_PrNi2SnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22726222
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_chemical_formula_structural... | 0.052095 | null | null | 0.000002 | 2,129.497185 | 80.655388 |
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56,
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29,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-551613 | Ba2CuWO6 | I4/mmm | Ba-Cu-O-W | 10 | # generated using pymatgen
data_Ba2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62792000
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_chemical_formula_structura... | 0.039826 | 0 | null | 0.007062 | 2,533.076369 | 105.882378 |
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56,
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29,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-505618 | Ba2CuWO6 | I4/m | Ba-Cu-O-W | 10 | # generated using pymatgen
data_Ba2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61308600
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.039546 | 0 | null | 0.00701 | 2,533.076369 | 101.698204 |
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8,
8,
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8
] | [
1,
1,
1
] | alex<agm004922773> | Ba2CuWO6 | R-3m | Ba-Cu-O-W | 20 | # generated using pymatgen
data_Ba2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88772761
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_chemical_formula_structural... | 0.058547 | null | null | 0.006915 | 2,533.076369 | 104.717552 |
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8,
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] | [
1,
1,
1
] | alex<agm002304720> | BaCu(WO4)2 | P-1 | Ba-Cu-O-W | 12 | # generated using pymatgen
data_BaCu(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96453368
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68,
68,
68,
31,
31,
31,
31,
28,
28
] | [
1,
1,
1
] | alex<agm003339314> | Er3(Ga2Ni)2 | C2/m | Er-Ga-Ni | 9 | # generated using pymatgen
data_Er3(Ga2Ni)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29241276
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_chemical_formula_struct... | 0.030594 | null | null | -0.000011 | 2,518.199537 | 88.843987 |
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37,
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73,
73,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002301988> | Rb2LaTa2O7 | I4/mmm | La-O-Rb-Ta | 12 | # generated using pymatgen
data_Rb2LaTa2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06077927
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_cell_length_c 11.72057438
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_chemical_formula_structur... | 0.021946 | null | null | 0.000008 | 4,145.952306 | 82.599976 |
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83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004674624> | Ba3DyBi2O9 | P-3m1 | Ba-Bi-Dy-O | 15 | # generated using pymatgen
data_Ba3DyBi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20309538
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.024269 | null | null | 0.000015 | 3,547.113063 | 95.233437 |
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51,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004668935> | K3Sb(PO4)2 | P-3m1 | K-O-P-Sb | 14 | # generated using pymatgen
data_K3Sb(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71220827
_cell_length_b 5.71220827
_cell_length_c 7.83409773
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.03134 | null | null | 0.000023 | 3,819.222207 | 38.343025 |
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55,
69,
69,
30,
30,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-505713 | CsTmZnSe3 | Cmcm | Cs-Se-Tm-Zn | 12 | # generated using pymatgen
data_CsTmZnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14865318
_cell_length_b 8.40780291
_cell_length_c 10.91984918
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 104.28523786
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 2.1716 | null | null | 3,137.540034 | 17.331562 |
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11,
11,
29,
29,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-551283 | Na2Cu2TeO6 | C2/m | Cu-Na-O-Te | 11 | # generated using pymatgen
data_Na2Cu2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27209881
_cell_length_b 5.27209881
_cell_length_c 6.04133806
_cell_angle_alpha 103.55253862
_cell_angle_beta 103.55253862
_cell_angle_gamma 112.43155799
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.004503 | 0.0664 | null | 0.000004 | 2,235.789392 | 74.136971 |
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29,
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52,
8,
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004570653> | Na2Cu2TeO6 | P-31m | Cu-Na-O-Te | 11 | # generated using pymatgen
data_Na2Cu2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29267484
_cell_length_b 5.29267484
_cell_length_c 5.54721078
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.083376 | null | null | 0.014828 | 2,235.789392 | 85.448586 |
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8,
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004707514> | NaCu4(TeO4)3 | R32 | Cu-Na-O-Te | 20 | # generated using pymatgen
data_NaCu4(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94409034
_cell_length_b 6.94409034
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_cell_angle_alpha 107.50597808
_cell_angle_beta 107.50597808
_cell_angle_gamma 107.50597808
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0.079821 | null | null | 0.003694 | 2,775.328716 | 72.396065 |
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11,
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11,
11,
29,
52,
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8
] | [
1,
1,
1
] | alex<agm002228216> | Na5CuTeO2 | P4/mmm | Cu-Na-O-Te | 9 | # generated using pymatgen
data_Na5CuTeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74371968
_cell_length_b 4.74371968
_cell_length_c 8.44557261
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.026489 | null | null | 0.000066 | 2,348.558844 | 30.013235 |
[
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0,
4.356799
] | [
76,
76
] | [
1,
1,
1
] | mp-49 | Os | P6_3/mmc | Os | 2 | # generated using pymatgen
data_Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75851560
_cell_length_b 2.75851560
_cell_length_c 4.35679900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Os
... | 0 | 0 | 401.328642 | -0 | 9,100 | 382.529114 |
[
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1.11163982630... | [
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75,
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75,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-541582 | ReSe2 | P-1 | Re-Se | 12 | # generated using pymatgen
data_ReSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66991000
_cell_length_b 6.79280701
_cell_length_c 7.19998214
_cell_angle_alpha 91.82630115
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_cell_angle_gamma 118.81264141
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.1434 | null | 0.000002 | 2,657.539513 | 26.169012 |
[
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7.230894879972399,
2.0667970022359485,
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2.10346511370886,
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2.4889711826437835,
3.2850584522293604,
5.33409161686370... | [
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56,
56,
56,
56,
56,
56,
56,
56,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm003288743> | Ba5N2 | C2/c | Ba-N | 14 | # generated using pymatgen
data_Ba5N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55928372
_cell_length_b 9.16338588
_cell_length_c 10.95285260
_cell_angle_alpha 114.72796639
_cell_angle_beta 95.41129243
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.067403 | null | null | -0.000017 | 2,229.442059 | 14.58448 |
[
0,
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1.443766654250681,
1.0488401564066199,
3.51974108141186,
2.170212070978909,
5.7436... | [
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68,
68,
68,
31,
31,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003352225> | Er3Ga2Ni7 | R-3m | Er-Ga-Ni | 12 | # generated using pymatgen
data_Er3Ga2Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09916612
_cell_length_b 5.09916612
_cell_length_c 8.38718874
_cell_angle_alpha 72.30286546
_cell_angle_beta 72.30286546
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.012823 | null | null | -0 | 2,316.120648 | 124.57724 |
[
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3.9314859037955174,
5.746111906688... | [
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44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-547094 | RuO4 | C2/c | O-Ru | 10 | # generated using pymatgen
data_RuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76697452
_cell_length_b 5.45260245
_cell_length_c 8.48102093
_cell_angle_alpha 77.03202653
_cell_angle_beta 73.67784783
_cell_angle_gamma 64.07919668
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru... | 0.000423 | 2.3853 | null | null | 5,092.209495 | 3.898565 |
[
1.5698979999999998,
2.2716335,
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0,
0,
0,
1.5698979999999998,
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3.15443571077,
3.15443571077,
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1.38883128923,
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0,
0,
4.543267
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44,
44,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-825 | RuO2 | P4_2/mnm | O-Ru | 6 | # generated using pymatgen
data_RuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13979600
_cell_length_b 4.54326700
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_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru... | 0 | 0 | 251.974443 | 0 | 6,196.489335 | 229.825378 |
[
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2.1762043391967802,
3.169438639661779,
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0,
6.429992510440411
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30,
14,
14,
15,
15,
15
] | [
1,
1,
1
] | alex<agm002186375> | ZnSi2P3 | Imm2 | P-Si-Zn | 6 | # generated using pymatgen
data_ZnSi2P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13250872
_cell_length_b 4.97571196
_cell_length_c 6.42999251
_cell_angle_alpha 112.76263318
_cell_angle_beta 108.74436350
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.095855 | null | null | -0.000141 | 3,050.548884 | 89.938194 |
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2.129262,
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2.129262
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0,
4.258524
] | [
63,
5,
45,
45,
45
] | [
1,
1,
1
] | mp-510377 | EuBRh3 | Pm-3m | B-Eu-Rh | 5 | # generated using pymatgen
data_EuBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25852400
_cell_length_b 4.25852400
_cell_length_c 4.25852400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0.073547 | 6,283.130025 | 161.210358 |
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5.620513101042928,
3.385068796739789,
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1.8435112135059606,
1.6182... | [
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2.43633817415354,
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5.003286355877589,
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6.29971672985541
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63,
63,
5,
5,
5,
5,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-570529 | Eu2B4Rh5 | Fmmm | B-Eu-Rh | 11 | # generated using pymatgen
data_Eu2B4Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54044048
_cell_length_b 5.71900293
_cell_length_c 6.29971673
_cell_angle_alpha 77.70156184
_cell_angle_beta 63.91288083
_cell_angle_gamma 61.02757236
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.084672 | 5,970.625259 | 161.497971 |
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55,
55,
55,
55,
55,
55,
39,
39,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-755541 | Cs3YO3 | C2/m | Cs-O-Y | 14 | # generated using pymatgen
data_Cs3YO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63033316
_cell_length_b 7.63033316
_cell_length_c 7.76501707
_cell_angle_alpha 95.60513564
_cell_angle_beta 95.60513564
_cell_angle_gamma 117.16302010
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.009991 | 2.2826 | null | null | 4,942.777415 | 25.744846 |
[
1.7993429448364204,
6.526910147214883,
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2.044000892785117,
1.8666065597634085,
... | [
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55,
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55,
55,
55,
55,
55,
39,
39,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-769228 | Cs5YO4 | Pmmn | Cs-O-Y | 20 | # generated using pymatgen
data_Cs5YO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02300791
_cell_length_b 8.57091104
_cell_length_c 9.98713683
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.013736 | 1.6241 | null | null | 5,199.605933 | 23.324245 |
[
0.4503698172677841,
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2.296448634889184,
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6.656046496477052,
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3.9542059200114954,
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2.9527880336263426,
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5.187908739... | [
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7.908411840022991,
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0,
0,
9.868443009270514
] | [
55,
55,
55,
55,
55,
39,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003655490> | Cs5YO4 | C2/m | Cs-O-Y | 10 | # generated using pymatgen
data_Cs5YO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79835872
_cell_length_b 8.08583926
_cell_length_c 9.86844301
_cell_angle_alpha 101.79688914
_cell_angle_beta 101.09578328
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.063006 | null | null | 0.000024 | 5,199.605933 | 31.301701 |
[
0,
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2.0351226150000024,
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] | [
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0,
0,
4.070245229999999
] | [
13,
23,
27,
27
] | [
1,
1,
1
] | mp-4955 | AlVCo2 | Fm-3m | Al-Co-V | 4 | # generated using pymatgen
data_AlVCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07024523
_cell_length_b 4.07024523
_cell_length_c 4.07024523
_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 | 192.224486 | 0.041989 | 2,647.854357 | 200.101105 |
[
1.3986307999999998,
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] | [
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0,
4.12301615
] | [
13,
23,
27,
27
] | [
1,
1,
1
] | alex<agm001197913> | AlVCo2 | P4/mmm | Al-Co-V | 4 | # generated using pymatgen
data_AlVCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.79726160
_cell_length_b 4.12301615
_cell_length_c 4.12301615
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.079668 | null | null | 0.041401 | 2,647.854357 | 206.438965 |
[
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2.628626100414366... | [
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] | [
68,
68,
68,
68,
68,
68,
68,
68,
31,
28,
28
] | [
1,
1,
1
] | alex<agm003530358> | Er8GaNi2 | C2/m | Er-Ga-Ni | 11 | # generated using pymatgen
data_Er8GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95641449
_cell_length_b 6.71186568
_cell_length_c 8.94694254
_cell_angle_alpha 107.13095110
_cell_angle_beta 106.08059789
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.039258 | null | null | -0.000012 | 2,921.997299 | 83.993919 |
[
1.35156449,
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3.19402967,
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0,
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] | [
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0,
0,
6.38805934
] | [
13,
23,
27,
27
] | [
1,
1,
1
] | alex<agm001155274> | AlVCo2 | P4/mmm | Al-Co-V | 4 | # generated using pymatgen
data_AlVCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70312898
_cell_length_b 2.70312898
_cell_length_c 6.38805934
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062194 | null | null | 0.010113 | 2,647.854357 | 209.895966 |
[
0,
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0,
0,
6.6769007
] | [
13,
13,
23,
27
] | [
1,
1,
1
] | alex<agm001155273> | Al2VCo | P4/mmm | Al-Co-V | 4 | # generated using pymatgen
data_Al2VCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77969259
_cell_length_b 2.77969259
_cell_length_c 6.67690070
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019717 | null | null | -0.000361 | 2,357.72129 | 165.965439 |
[
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] | [
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2.4680238179298835e-16,
0,
0,
6.40298598
] | [
13,
13,
13,
13,
13,
23,
27
] | [
1,
1,
1
] | alex<agm002196512> | Al5VCo | P4/mmm | Al-Co-V | 7 | # generated using pymatgen
data_Al5VCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03058877
_cell_length_b 4.03058877
_cell_length_c 6.40298598
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.081616 | null | null | 0.011395 | 1,908.750149 | 115.315323 |
[
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3.578580695537804,
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2.36425239,
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-... | [
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-2.8953741217899794e-16,
4.72850478,
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0,
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4.72850478
] | [
13,
23,
23,
23,
23,
23,
23,
27
] | [
1,
1,
1
] | alex<agm003769282> | AlV6Co | Pm-3 | Al-Co-V | 8 | # generated using pymatgen
data_AlV6Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72850478
_cell_length_b 4.72850478
_cell_length_c 4.72850478
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.00384 | null | null | -0.000012 | 3,129.267754 | 191.23024 |
[
1.40785407,
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0,
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0,
15.368039
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13,
13,
13,
13,
23,
27,
27,
27,
27
] | [
1,
1,
1
] | alex<agm003650511> | Al5VCo4 | P4/mmm | Al-Co-V | 10 | # generated using pymatgen
data_Al5VCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81570814
_cell_length_b 2.81570814
_cell_length_c 15.36803900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.01485 | null | null | 0.000688 | 2,240.578012 | 181.605408 |
[
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70,
70,
70,
82,
82,
82,
82,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002323937> | YbPbAu | Pnma | Au-Pb-Yb | 12 | # generated using pymatgen
data_YbPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81934491
_cell_length_b 7.45753551
_cell_length_c 8.48473463
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.063368 | null | null | -0 | 1,916.732464 | 48.142605 |
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0,
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70,
70,
82,
82,
79,
79
] | [
1,
1,
1
] | alex<agm002192869> | YbPbAu | P6_3/mmc | Au-Pb-Yb | 6 | # generated using pymatgen
data_YbPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96170516
_cell_length_b 4.96170516
_cell_length_c 6.99925845
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.091464 | null | null | -0.000328 | 1,916.732464 | 50.879486 |
[
2.8222634859431563,
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0,
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2.4441518749999998,
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0,
4.88830375
] | [
70,
82,
79
] | [
1,
1,
1
] | alex<agm002192870> | YbPbAu | F-43m | Au-Pb-Yb | 3 | # generated using pymatgen
data_YbPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88830375
_cell_length_b 4.88830375
_cell_length_c 4.88830375
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.058114 | null | null | -0.000003 | 1,916.732464 | 53.972076 |
[
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5.1713663972285016,
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1.98470879,
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5.97137... | [
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70,
70,
70,
82,
82,
82,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002323936> | YbPbAu | P-62m | Au-Pb-Yb | 9 | # generated using pymatgen
data_YbPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96941758
_cell_length_b 8.16116856
_cell_length_c 8.16116856
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.036826 | null | null | -0 | 1,916.732464 | 51.329872 |
[
0,
0,
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2.7910338362333302,
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0,
4.83421241
] | [
11,
3,
3,
51
] | [
1,
1,
1
] | mp-5077 | NaLi2Sb | Fm-3m | Li-Na-Sb | 4 | # generated using pymatgen
data_NaLi2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83421241
_cell_length_b 4.83421241
_cell_length_c 4.83421241
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.6796 | 29.413976 | null | 3,049.725076 | 29.423733 |
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1.5083897992964082,
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3.0167795985... | [
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] | [
68,
31,
31,
31,
28,
28
] | [
1,
1,
1
] | alex<agm002294805> | ErGa3Ni2 | P6/mmm | Er-Ga-Ni | 6 | # generated using pymatgen
data_ErGa3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98223535
_cell_length_b 5.22521554
_cell_length_c 5.22521554
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.011998 | null | null | 0.000002 | 2,211.363855 | 109.862854 |
[
0.3037753051108206,
4.9545924,
0.7863545274919426,
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0.204537861661152,
0.5279275099217672,
1.7665260473111382,
6.401... | [
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6.6061232,
4.045083815826535e-16,
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0,
6.8902336
] | [
11,
11,
3,
3,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003618171> | NaLiSb2 | Cmcm | Li-Na-Sb | 8 | # generated using pymatgen
data_NaLiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96585223
_cell_length_b 6.60612320
_cell_length_c 6.89023360
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.12196360
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061637 | null | null | 0.000001 | 3,176.495305 | 29.358337 |
[
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0.9656858068295278,
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0.8187981172839784,
0.5770615581035148,
7.474932962363951,
2.4586132388470885,
2.885307790517573... | [
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4.616492464828117,
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0,
10.412604720389997
] | [
11,
11,
3,
3,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm002847107> | NaLiSb2 | I-42d | Li-Na-Sb | 8 | # generated using pymatgen
data_NaLiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74854349
_cell_length_b 4.74854349
_cell_length_c 10.41260472
_cell_angle_alpha 103.18047016
_cell_angle_beta 103.18047016
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.089236 | null | null | -0 | 3,176.495305 | 26.447363 |
[
1.9589034049999998,
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2.3989647847721013e-16,
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0,
5.154659899733274,
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] | [
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3.91780681,
2.3989647847721013e-16,
0,
0,
6.54677954
] | [
11,
3,
51,
51
] | [
1,
1,
1
] | alex<agm001141828> | NaLiSb2 | P4/mmm | Li-Na-Sb | 4 | # generated using pymatgen
data_NaLiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91780681
_cell_length_b 3.91780681
_cell_length_c 6.54677954
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.054117 | null | null | 0 | 3,176.495305 | 30.070671 |
[
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1.3800775135654443e-16,
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2.3157581000000005,
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2.3157581,
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] | [
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4.6315162,
2.835985744764556e-16,
0,
0,
4.6315162
] | [
11,
3,
51,
51
] | [
1,
1,
1
] | alex<agm001212079> | NaLiSb2 | P4/mmm | Li-Na-Sb | 4 | # generated using pymatgen
data_NaLiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50767524
_cell_length_b 4.63151620
_cell_length_c 4.63151620
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.03328 | null | null | 0 | 3,176.495305 | 45.424194 |
[
3.2144498325003688,
5.791277533495183,
2.7360988845029324,
0.49089386311641614,
0.8844134296491418,
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3.2009456850958595,
0.8031780303754971,
1.3654652399311664,
0.8345262581092021,
4.92870... | [
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6.675690963144325,
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0,
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] | [
11,
11,
11,
3,
3,
3,
3,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003381639> | Na3(LiSb)4 | Immm | Li-Na-Sb | 11 | # generated using pymatgen
data_Na3(LiSb)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73452726
_cell_length_b 7.40783426
_cell_length_c 8.86659439
_cell_angle_alpha 114.69188662
_cell_angle_beta 105.48504206
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.078773 | null | null | -0.000001 | 3,095.430075 | 26.753643 |
[
1.4699894196377123,
2.6439222244058698,
2.901754483656207,
4.583011573451462,
2.9380008160621935,
8.171318662853995,
2.2205120683189166,
5.528583579374111,
8.0235053616426,
3.8324889247702574,
0.0533394610939527,
3.049567784867602,
2.18129972983834,
0,
0.7069257760898995,
2.99056275229... | [
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1.413851552179799,
1.690401533412494,
5.581923040468063,
2.2216478843304035,
0,
0,
7.43757371
] | [
11,
11,
3,
3,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003312871> | Na2Li2Sb3 | C2/m | Li-Na-Sb | 7 | # generated using pymatgen
data_Na2Li2Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58598411
_cell_length_b 6.24107695
_cell_length_c 7.43757371
_cell_angle_alpha 69.14697969
_cell_angle_beta 72.04328609
_cell_angle_gamma 68.44444116
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.053201 | null | null | -0 | 3,112.483842 | 25.581966 |
[
2.060980732895739,
1.6595306071763425,
1.5709581160643886,
3.029264184933812,
1.9758150731876178,
7.603632224390716,
4.771874477859634,
4.2679146123865115,
10.474985770728871,
3.803591025821561,
3.9516301463752357,
4.4423116624025445,
3.7554946309269512,
0.45223052091270305,
4.6383877084... | [
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1.1300660792579904,
2.2182172583042803,
5.927445219562854,
0.9288809375352691,
0,
0,
9.98699687
] | [
11,
11,
11,
11,
3,
3,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003392187> | Na2LiSb2 | C2/m | Li-Na-Sb | 10 | # generated using pymatgen
data_Na2LiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75099282
_cell_length_b 6.39671122
_cell_length_c 9.98699687
_cell_angle_alpha 81.65042871
_cell_angle_beta 76.23979281
_cell_angle_gamma 68.20035106
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.031797 | null | null | -0 | 2,968.925821 | 23.049911 |
[
1.2273622999999998,
5.0075833727448416,
6.001189905712203,
3.6820869,
1.21533680940808,
0.2306518448566163,
1.2273622999999998,
3.9265956140881313,
2.1902755422785924,
3.6820869,
2.2963245680647897,
4.041566208290227,
1.2273623,
0.3271946713406112,
4.966128801308799,
3.6820868999999994... | [
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3.006170624178267e-16,
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6.222920182152921,
-1.74098597943118,
0,
0,
7.97282773
] | [
11,
11,
11,
11,
3,
3,
51,
51
] | [
1,
1,
1
] | alex<agm003622650> | Na2LiSb | P2_1/m | Li-Na-Sb | 8 | # generated using pymatgen
data_Na2LiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90944920
_cell_length_b 6.46187030
_cell_length_c 7.97282773
_cell_angle_alpha 105.63002233
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.076863 | null | null | 0.000002 | 2,668.448203 | 18.827822 |
[
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2.803537609162714,
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1.2934723826963797,
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2.803537609162714,
11.58129237730362,
2.4279347900000006,
... | [
4.855869580000001,
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2.9733625691120014e-16,
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] | [
11,
11,
3,
3,
3,
3,
3,
3,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003435491> | NaLi3Sb2 | P6_3/mmc | Li-Na-Sb | 12 | # generated using pymatgen
data_NaLi3Sb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85586958
_cell_length_b 4.85586958
_cell_length_c 12.87476476
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.045744 | null | null | 0.000081 | 3,225.944214 | 29.250568 |
[
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2.0873031892082645,
0.32436773750061204,
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3.4526196542897374,
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0.6353198936218626,
4.339397765347537,
5.2229203994271725,
5.027720724965623,
6.427716013... | [
4.498743152464334,
0,
2.0148622916621264,
1.8036847679772208,
5.393957493259993,
2.002551496186355,
0,
0,
6.02978181
] | [
11,
11,
3,
3,
51,
51
] | [
1,
1,
1
] | alex<agm003608470> | NaLiSb | Imm2 | Li-Na-Sb | 6 | # generated using pymatgen
data_NaLiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92933667
_cell_length_b 6.02978181
_cell_length_c 6.02978181
_cell_angle_alpha 70.60309932
_cell_angle_beta 65.87371595
_cell_angle_gamma 65.87371595
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.048457 | null | null | 0.000029 | 2,997.091298 | 23.747871 |
[
0,
0,
0,
-1.3123142057070318e-16,
2.14317174,
2.06367062745503,
-1.3123142057070318e-16,
2.14317174,
4.706047642544971,
2.14317174,
0,
2.06367062745503,
2.14317174,
0,
4.706047642544971,
2.14317174,
2.14317174,
2.6246284114140635e-16,
0,
0,
3.384859135
] | [
4.28634348,
0,
2.6246284114140635e-16,
-2.6246284114140635e-16,
4.28634348,
2.6246284114140635e-16,
0,
0,
6.76971827
] | [
68,
31,
31,
31,
31,
31,
28
] | [
1,
1,
1
] | alex<agm002168086> | ErGa5Ni | P4/mmm | Er-Ga-Ni | 7 | # generated using pymatgen
data_ErGa5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28634348
_cell_length_b 4.28634348
_cell_length_c 6.76971827
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000155 | null | null | -0.000028 | 2,208.464142 | 78.564911 |
[
5.0382950977306,
1.353198634440522,
6.776056644838,
0.9725899021106309,
2.0355418668104037,
3.212445644838,
0.5293909019518617,
5.424282368061329,
0.3511653551620004,
4.595096097571831,
4.741939135691448,
3.914776355162,
1.8869508785143652,
6.438037643972549,
4.720409021154,
3.68073512... | [
6.454084,
0,
3.951986656014073e-16,
-0.8863980003175383,
6.777481002501851,
4.1853525027557846e-16,
0,
0,
7.127222
] | [
62,
62,
62,
62,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-5081 | SmCuS2 | P2_1/c | Cu-S-Sm | 16 | # generated using pymatgen
data_SmCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45408400
_cell_length_b 6.83519935
_cell_length_c 7.12722200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 97.45118017
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.1678 | null | 0.000001 | 2,249.942453 | 47.3685 |
[
3.0098667246725603,
1.5908935269748972,
8.742651609249334,
1.0003448246725601,
1.5586835580251028,
5.052800950750666,
1.0091770753274398,
4.740470611974898,
11.950527230750666,
3.01869897532744,
4.708260643025103,
1.844925329249334,
1.0116422362230462,
0.7514118018593341,
0.5757781823607... | [
4.0190438,
0,
2.460954562651508e-16,
-3.8571194958131016e-16,
6.29915417,
3.8571194958131016e-16,
0,
0,
13.79545256
] | [
62,
62,
62,
62,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002181595> | SmCuS2 | Pnma | Cu-S-Sm | 16 | # generated using pymatgen
data_SmCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01904380
_cell_length_b 6.29915417
_cell_length_c 13.79545256
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.04642 | null | null | 0 | 2,249.942453 | 48.67355 |
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