elements listlengths 1 8 | nsites int32 1 392 | chemical_formula_anonymous stringlengths 1 18 | chemical_formula_reduced stringlengths 1 22 | chemical_formula_descriptive stringlengths 1 30 | nelements int8 1 8 | dimension_types listlengths 3 3 | nperiodic_dimensions int8 3 3 | lattice_vectors listlengths 3 3 | immutable_id stringlengths 4 12 | cartesian_site_positions listlengths 1 392 | species stringlengths 138 1.12k | species_at_sites listlengths 1 392 | last_modified stringdate 2011-05-12 00:00:00 2025-04-16 00:00:00 | elements_ratios listlengths 1 8 | stress_tensor listlengths 3 3 | energy float64 -2,749.01 2.15 | energy_corrected float64 -2,897.4 2.15 ⌀ | forces listlengths 1 392 | functional stringclasses 1 value | cross_compatibility bool 1 class | space_group_it_number int32 1 230 | id stringlengths 12 20 | relaxation_step int32 0 731 | relaxation_number int32 0 2 |
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"Cl",
"Cl",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
-0.43122063,
-0.26503137,
0.16070314
],
[
-0.26503132,
-0.10654634,
0.12152128
],
[
0.16070314,
0.12152131,
-0.23204669
]
] | -61.43047 | -62.71847 | [
[
-0.00252945,
0.004726,
-0.00475386
],
[
0.00252945,
-0.004726,
0.00475386
],
[
0.01888452,
0.00980085,
-0.00227194
],
[
-0.01888452,
-0.00980085,
0.00227194
],
[
0.00716446,
0.00531412,
-0.00400176
],
[
-0.00716446,
-0.0053141... | pbe | true | 2 | agm005266257-pbe-355 | 355 | 2 |
[
"Ca",
"Cl",
"O"
] | 14 | A4B2C | CaCl2O4 | Ca2 Cl4 O8 | 3 | [
1,
1,
1
] | 3 | [
[
5.40329263,
-0.10737942,
0.14462918
],
[
1.29995622,
6.41102185,
0.19446525
],
[
1.27448742,
3.23176464,
7.65088361
]
] | agm005266257 | [
[
1.9894191858210009,
5.958052643746514,
1.8861820738417365
],
[
5.988317084178998,
3.5773544262534864,
6.1037959661582635
],
[
4.418316772716712,
4.4631032197891685,
0.9392732776509114
],
[
3.559419497283288,
5.072303850210831,
7.050704762349088
],
[
... | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Ca",
"Ca",
"Cl",
"Cl",
"Cl",
"Cl",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
-1.06940619,
-0.79255999,
0.42976508
],
[
-0.79255993,
-0.26216794,
0.22007435
],
[
0.4297651,
0.22007434,
-0.09884002
]
] | -61.430446 | -62.718446 | [
[
-0.00373946,
0.00455156,
-0.00408258
],
[
0.00373946,
-0.00455156,
0.00408258
],
[
0.0314671,
0.01903347,
-0.00640076
],
[
-0.0314671,
-0.01903347,
0.00640076
],
[
0.02199841,
0.0169106,
-0.01115621
],
[
-0.02199841,
-0.016910... | pbe | true | 2 | agm005266257-pbe-356 | 356 | 2 |
[
"Ca",
"Cl",
"O"
] | 14 | A4B2C | CaCl2O4 | Ca2 Cl4 O8 | 3 | [
1,
1,
1
] | 3 | [
[
5.40270684,
-0.10712745,
0.14397168
],
[
1.30010131,
6.40990206,
0.19323344
],
[
1.27347367,
3.22989858,
7.65305778
]
] | agm005266257 | [
[
1.9892853751348205,
5.956340647761666,
1.8852921138224774
],
[
5.98699644486518,
3.576332542238334,
6.104970786177523
],
[
4.418212134420469,
4.461901564183867,
0.9365036405840423
],
[
3.55806968557953,
5.070771625816135,
7.0537592594159575
],
[
... | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Ca",
"Ca",
"Cl",
"Cl",
"Cl",
"Cl",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
-0.60923088,
-0.41396372,
0.23509532
],
[
-0.41396378,
-0.15257971,
0.14939334
],
[
0.23509544,
0.14939343,
-0.1924747
]
] | -61.430474 | -62.718474 | [
[
-0.00275389,
0.00502828,
-0.00440383
],
[
0.00275389,
-0.00502828,
0.00440383
],
[
0.02251802,
0.01270242,
-0.00217204
],
[
-0.02251802,
-0.01270242,
0.00217204
],
[
0.01157936,
0.00862995,
-0.00597046
],
[
-0.01157936,
-0.008... | pbe | true | 2 | agm005266257-pbe-357 | 357 | 2 |
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