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{
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{
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{
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{
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{
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"structure_string": "Li4 Ti2 Cr3 Fe3 O16\n1.0\n2.941387 5.088406 0.000000\n-2.941387 5.088406 0.000000\n0.000000 0.005557 9.448943\nLi Ti Cr Fe O\n4 2 3 3 16\ndirect\n0.329415 0.329415 0.895655 Li\n0.003442 0.003442 0.994524 Li\n0.001259 0.001259 0.494185 Li\n0.665444 0.665444 0.396722 Li\n0.338364 0.338364 0.485078 Ti\n0.666922 0.666922 0.999420 Ti\n0.169273 0.659756 0.213723 Cr\n0.659756 0.169273 0.213723 Cr\n0.829960 0.829960 0.713716 Cr\n0.170412 0.170412 0.217162 Fe\n0.339617 0.830248 0.714563 Fe\n0.830248 0.339617 0.714563 Fe\n0.171603 0.671212 0.598408 O\n0.480441 0.480441 0.343314 O\n0.330683 0.330683 0.103921 O\n0.000812 0.000812 0.308284 O\n0.003582 0.003582 0.806594 O\n0.671212 0.171603 0.598408 O\n0.038967 0.484514 0.349503 O\n0.484514 0.038967 0.349503 O\n0.832639 0.832639 0.091840 O\n0.163460 0.163460 0.601463 O\n0.514324 0.957110 0.837095 O\n0.957110 0.514324 0.837095 O\n0.662009 0.662009 0.609825 O\n0.338042 0.826653 0.092142 O\n0.519968 0.519968 0.834911 O\n0.826653 0.338042 0.092142 O\n",
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{
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{
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"structure_string": "Mg3 H6 Se1 O3\n1.0\n0.972641 0.634508 -7.159243\n-2.933220 -5.212608 0.789892\n-3.001288 5.230137 0.038742\nMg H Se O\n3 6 1 3\ndirect\n0.243353 0.824530 0.030607 Mg\n0.160414 0.599585 0.405496 Mg\n0.104836 0.151672 0.575482 Mg\n0.672552 0.968010 0.015080 H\n0.790407 0.534230 0.787412 H\n0.830313 0.804801 0.189960 H\n0.691424 0.864231 0.401511 H\n0.492351 0.716432 0.799115 H\n0.786753 0.429190 0.821578 H\n0.049646 0.115566 0.982643 Se\n0.204885 0.521929 0.670469 O\n0.813660 0.942600 0.362110 O\n0.531136 0.898957 0.958536 O\n",
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{
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{
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"structure_string": "Nb6 Bi1 Se8\n1.0\n5.082689 -8.803476 0.000000\n5.082689 8.803476 0.000000\n0.000000 0.000000 3.468011\nNb Bi Se\n6 1 8\ndirect\n0.512410 0.620384 0.749168 Nb\n0.379616 0.892025 0.749168 Nb\n0.107975 0.487590 0.749168 Nb\n0.487590 0.379616 0.250832 Nb\n0.620384 0.107975 0.250832 Nb\n0.892025 0.512410 0.250832 Nb\n0.000000 0.000000 0.500000 Bi\n0.662644 0.941225 0.749883 Se\n0.058775 0.721418 0.749883 Se\n0.278582 0.337356 0.749883 Se\n0.337356 0.058775 0.250117 Se\n0.941225 0.278582 0.250117 Se\n0.721418 0.662644 0.250117 Se\n0.666667 0.333333 0.750056 Se\n0.333333 0.666667 0.249944 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
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"Bi",
"Se"
],
"chemical_system": "Bi-Nb-Se",
"density": 7.4804674873879735,
"density_atomic": 0.048331811788015204,
"volume": 310.3545976258961,
"volume_molar": 12.45999381610872,
"formula_full": "Nb6 Bi1 Se8",
"formula_reduced": "Nb6BiSe8",
"formula_anonymous": "AB6C8",
"energy": -106.99671356,
"energy_per_atom": -7.133114237333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.22071356,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0111514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.540000Z",
"spacegroup": 147
},
{
"id": "mp-1213397",
"created_at": "2022-09-04T14:40:39.609809Z",
"structure_string": "K8 Be12 Co8 F48\n1.0\n10.254019 0.000000 0.000000\n0.000000 10.254019 0.000000\n0.000000 0.000000 10.254019\nK Be Co F\n8 12 8 48\ndirect\n0.051069 0.051069 0.051069 K\n0.448931 0.948931 0.551069 K\n0.948931 0.551069 0.448931 K\n0.551069 0.448931 0.948931 K\n0.815793 0.815793 0.815793 K\n0.684207 0.184207 0.315793 K\n0.184207 0.315793 0.684207 K\n0.315793 0.684207 0.184207 K\n0.020749 0.214323 0.376146 Be\n0.479251 0.785677 0.876146 Be\n0.979251 0.714323 0.123854 Be\n0.376146 0.020749 0.214323 Be\n0.520749 0.285677 0.623854 Be\n0.876146 0.479251 0.785677 Be\n0.123854 0.979251 0.714323 Be\n0.623854 0.520749 0.285677 Be\n0.214323 0.376146 0.020749 Be\n0.714323 0.123854 0.979251 Be\n0.285677 0.623854 0.520749 Be\n0.785677 0.876146 0.479251 Be\n0.336054 0.336054 0.336054 Co\n0.163946 0.663946 0.836054 Co\n0.663946 0.836054 0.163946 Co\n0.836054 0.163946 0.663946 Co\n0.600134 0.600134 0.600134 Co\n0.899866 0.399866 0.100134 Co\n0.399866 0.100134 0.899866 Co\n0.100134 0.899866 0.399866 Co\n0.016281 0.068726 0.328823 F\n0.483719 0.931274 0.828823 F\n0.983719 0.568726 0.171177 F\n0.328823 0.016281 0.068726 F\n0.516281 0.431274 0.671177 F\n0.828823 0.483719 0.931274 F\n0.171177 0.983719 0.568726 F\n0.671177 0.516281 0.431274 F\n0.068726 0.328823 0.016281 F\n0.568726 0.171177 0.983719 F\n0.431274 0.671177 0.516281 F\n0.931274 0.828823 0.483719 F\n0.267542 0.496479 0.437880 F\n0.232458 0.503521 0.937880 F\n0.732458 0.996479 0.062120 F\n0.437880 0.267542 0.496479 F\n0.767542 0.003521 0.562120 F\n0.937880 0.232458 0.503521 F\n0.062120 0.732458 0.996479 F\n0.562120 0.767542 0.003521 F\n0.496479 0.437880 0.267542 F\n0.996479 0.062120 0.732458 F\n0.003521 0.562120 0.767542 F\n0.503521 0.937880 0.232458 F\n0.047226 0.804320 0.228474 F\n0.452774 0.195680 0.728474 F\n0.952774 0.304320 0.271526 F\n0.228474 0.047226 0.804320 F\n0.547226 0.695680 0.771526 F\n0.728474 0.452774 0.195680 F\n0.271526 0.952774 0.304320 F\n0.771526 0.547226 0.695680 F\n0.804320 0.228474 0.047226 F\n0.304320 0.271526 0.952774 F\n0.695680 0.771526 0.547226 F\n0.195680 0.728474 0.452774 F\n0.163315 0.258156 0.403165 F\n0.336685 0.741844 0.903165 F\n0.836685 0.758156 0.096835 F\n0.403165 0.163315 0.258156 F\n0.663315 0.241844 0.596835 F\n0.903165 0.336685 0.741844 F\n0.096835 0.836685 0.758156 F\n0.596835 0.663315 0.241844 F\n0.258156 0.403165 0.163315 F\n0.758156 0.096835 0.836685 F\n0.241844 0.596835 0.663315 F\n0.741844 0.903165 0.336685 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
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"Be",
"Co",
"F"
],
"chemical_system": "Be-Co-F-K",
"density": 2.778949582209185,
"density_atomic": 0.07049060513083909,
"volume": 1078.157860312517,
"volume_molar": 8.543182100397887,
"formula_full": "K8 Be12 Co8 F48",
"formula_reduced": "K2Be3Co2F12",
"formula_anonymous": "A2B2C3D12",
"energy": -429.96575451,
"energy_per_atom": -5.657444138289474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -394.68575451,
"band_gap": 0.0088,
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"is_magnetic": true,
"total_magnetization": 24.0028279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.494000Z",
"spacegroup": 198
}
]
}