elements listlengths 1 9 | nsites int32 1 444 | chemical_formula_anonymous stringlengths 1 18 | chemical_formula_reduced stringlengths 1 23 | chemical_formula_descriptive stringlengths 2 34 | nelements int8 1 9 | dimension_types listlengths 3 3 | nperiodic_dimensions int8 3 3 | lattice_vectors listlengths 3 3 | immutable_id stringlengths 4 13 ⌀ | cartesian_site_positions listlengths 1 444 | species stringlengths 138 1.25k | species_at_sites listlengths 1 444 | last_modified stringlengths 19 19 | elements_ratios listlengths 1 9 | stress_tensor listlengths 0 3 | energy float64 -2,749.01 5.19k | magnetic_moments listlengths 0 444 | forces listlengths 0 444 | total_magnetization float64 -340.3 383 ⌀ | dos_ef float64 -14.23 392 ⌀ | functional stringclasses 1 value | cross_compatibility bool 1 class | entalpic_fingerprint stringlengths 37 62 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
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"Rb"
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1,
1,
1
] | 3 | [
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[
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[
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-0.... | 0 | -1.390068 | pbe | true | cf839375e2a6683ec85596f1667a04e2_62_Rb4Hg4C12N12O12 |
[
"Co",
"Mo",
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1,
1,
1
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[
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0
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[
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"Co",
"Mo",
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[
0,
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] | 0.00609 | 3.174467 | pbe | true | a236112258056f7f49dbfcde32be5999_35_Co1Re1Mo2 |
[
"C",
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] | 30 | A8B6C6D5E5 | C5K6Mo6N5Se8 | C5 K6 Mo6 N5 Se8 | 5 | [
1,
1,
1
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"Se",
"Se",
"Se",
"Se",
"Se",
"N",
"N",
"N",
"N",
"N"
] | 2019-01-13 00:32:35 | [
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[
0.0973... | 0.808 | 2.135823 | pbe | true | 5d4db12235c0038360e7e79b2bb8fb82_79_K6Mo6C5Se8N5 |
[
"C",
"K",
"N",
"Re",
"Se"
] | 56 | A5B3C2D2E2 | C2K2N2Re3Se5 | C8 K8 N8 Re12 Se20 | 5 | [
1,
1,
1
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] | mp-680168 | [
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[
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"Se"... | 2013-10-05 01:38:58 | [
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] | [] | 0 | 2.498055 | pbe | true | 2350941887bb1a6db053ab0a4e7e9682_14_K8Re12C8Se20N8 |
[
"H",
"N",
"V"
] | 8 | A2BC | HNV2 | V4 H2 N2 | 3 | [
1,
1,
1
] | 3 | [
[
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] | agm005744454 | [
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"V",
"V",
"V",
"V",
"H",
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"N",
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] | 2023-11-16 06:57:59 | [
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0
... | 0.000003 | 4.095594 | pbe | true | e15358bcc17888fdf7d39559c116f5b8_141_V4H2N2 |
[
"Co",
"Mo",
"W"
] | 4 | A2BC | Co2MoW | Co2 Mo1 W1 | 3 | [
1,
1,
1
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[
3.76030464,
0,
0
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[
0,
3.75964235,
0
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[
0,
0,
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] | agm003176413 | [
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] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Mo",
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"Co",
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] | 2023-11-16 06:57:59 | [
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] | -37.879433 | [
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[
0,
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] | 0.000017 | 2.251502 | pbe | true | 7503099b7cbe4e357c6df446bdffe38e_123_Co2Mo1W1 |
[
"H",
"Na",
"Pt"
] | 5 | A3BC | H3NaPt | Na1 H3 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
3.61945968,
0,
0
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[
0,
3.61945968,
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[
0,
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] | agm002486518 | [
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Na",
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] | -19.089835 | [
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[
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[
0,
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[
0,
0,
0
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] | 0 | 0.585989 | pbe | true | 904c12fc72217af3f95b73c43fc5e00f_221_Na1H3Pt1 |
[
"C",
"Li",
"Mn",
"O",
"P"
] | 44 | A7BCDE | CLiMnO7P | C4 Li4 Mn4 O28 P4 | 5 | [
1,
1,
1
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] | mp-768688 | [
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[... | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
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] | 2014-02-17 15:23:56 | [
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[
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[
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[
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0.00084402,... | 12.692923 | 3.783594 | pbe | true | 2712e1f2c3dc407a306d053e279b1056_57_Cr4As8 |
[
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[
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1,
1,
1
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[
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0.016... | 0 | 2.619753 | pbe | true | c605cd5fccb9f431f5bc919f552dc8ae_2_Cu2As4 |
[
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1,
1
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0.0268... | 33.432 | 2.435282 | pbe | true | ef8e972b2b114bc7f7d417f25455cf58_1_Ca2Mn7Si10H12O35 |
[
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[
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[
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1
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[
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0.012160... | 0 | -0.485743 | pbe | true | b119ba57b71f93811db564eaae5a90ba_14_Cd12H72S16N8O84 |
[
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