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{
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"nsites": 296,
"nelements": 5,
"elements": [
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"C",
"N",
"F",
"Al"
],
"chemical_system": "Al-C-F-H-N",
"density": 1.5292931760882689,
"density_atomic": 0.10608598190270076,
"volume": 2790.189567849627,
"volume_molar": 5.6766602448223065,
"formula_full": "Al8 H144 C24 N72 F48",
"formula_reduced": "AlH18C3(N3F2)3",
"formula_anonymous": "AB3C6D9E18",
"energy": -1750.5146188499998,
"energy_per_atom": -5.913900739358107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1702.34661885,
"band_gap": 5.3017,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.098000Z",
"spacegroup": 205
},
{
"id": "mp-1205213",
"created_at": "2022-09-04T14:47:39.371248Z",
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"nsites": 296,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-Fe-H-N",
"density": 1.578433128345505,
"density_atomic": 0.10046690010527495,
"volume": 2946.243983738269,
"volume_molar": 5.994154048437503,
"formula_full": "Fe8 H144 C24 N72 F48",
"formula_reduced": "FeH18C3(N3F2)3",
"formula_anonymous": "AB3C6D9E18",
"energy": -1749.66057325,
"energy_per_atom": -5.911015450168919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1683.44457325,
"band_gap": 3.0483,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.396000Z",
"spacegroup": 205
},
{
"id": "mp-1198755",
"created_at": "2022-09-04T14:47:38.558559Z",
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"nsites": 344,
"nelements": 6,
"elements": [
"Cd",
"Si",
"As",
"H",
"C",
"I"
],
"chemical_system": "As-C-Cd-H-I-Si",
"density": 1.7038270802763547,
"density_atomic": 0.06677821960663781,
"volume": 5151.380225863436,
"volume_molar": 9.018121171055292,
"formula_full": "Cd8 Si24 As8 H216 C72 I16",
"formula_reduced": "CdSi3AsH27C9I2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -1687.21259428,
"energy_per_atom": -4.904687774069767,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1681.14859428,
"band_gap": 3.2149,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.022565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.211000Z",
"spacegroup": 19
},
{
"id": "mp-23984",
"created_at": "2022-09-04T14:47:29.470762Z",
"structure_string": "Ga8 H144 C24 N72 F48\n1.0\n14.229827 0.000000 0.000000\n0.000000 14.229827 0.000000\n0.000000 0.000000 14.229827\nH C N F Ga\n144 24 72 48 8\ndirect\n0.897332 0.814276 0.530302 H\n0.530302 0.897332 0.814276 H\n0.814276 0.530302 0.897332 H\n0.685724 0.469698 0.397332 H\n0.030302 0.602668 0.185724 H\n0.185724 0.030302 0.602668 H\n0.969698 0.102668 0.314276 H\n0.469698 0.397332 0.685724 H\n0.314276 0.969698 0.102668 H\n0.397332 0.685724 0.469698 H\n0.102668 0.314276 0.969698 H\n0.602668 0.185724 0.030302 H\n0.102668 0.185724 0.469698 H\n0.469698 0.102668 0.185724 H\n0.185724 0.469698 0.102668 H\n0.314276 0.530302 0.602668 H\n0.969698 0.397332 0.814276 H\n0.814276 0.969698 0.397332 H\n0.030302 0.897332 0.685724 H\n0.530302 0.602668 0.314276 H\n0.685724 0.030302 0.897332 H\n0.602668 0.314276 0.530302 H\n0.897332 0.685724 0.030302 H\n0.397332 0.814276 0.969698 H\n0.898683 0.693031 0.512280 H\n0.512280 0.898683 0.693031 H\n0.693031 0.512280 0.898683 H\n0.806969 0.487720 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{
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{
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C\n0.426447 0.687876 0.925133 C\n0.073553 0.187876 0.425133 C\n0.573553 0.312124 0.074867 C\n0.926447 0.812124 0.574867 C\n",
"nsites": 328,
"nelements": 6,
"elements": [
"K",
"Si",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-K-P-Si",
"density": 0.9530539863069554,
"density_atomic": 0.08639753953010698,
"volume": 3796.4044090133116,
"volume_molar": 6.970268821025236,
"formula_full": "K8 Si16 B8 P8 H216 C72",
"formula_reduced": "KSi2BP(H3C)9",
"formula_anonymous": "ABCD2E9F27",
"energy": -1656.61096414,
"energy_per_atom": -5.0506431833536585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1656.61096414,
"band_gap": 2.7658,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.467000Z",
"spacegroup": 14
},
{
"id": "mp-1205289",
"created_at": "2022-09-04T14:43:53.217794Z",
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C\n0.423919 0.690832 0.929073 C\n0.076081 0.190832 0.429073 C\n0.576081 0.309168 0.070927 C\n0.923919 0.809168 0.570927 C\n",
"nsites": 328,
"nelements": 6,
"elements": [
"Rb",
"Si",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-P-Rb-Si",
"density": 1.1003357879944706,
"density_atomic": 0.08523761216568139,
"volume": 3848.0665010001335,
"volume_molar": 7.065121378921795,
"formula_full": "Rb8 Si16 B8 P8 H216 C72",
"formula_reduced": "RbSi2BP(H3C)9",
"formula_anonymous": "ABCD2E9F27",
"energy": -1655.91252405,
"energy_per_atom": -5.048513792835366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1655.91252405,
"band_gap": 2.6448,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.055000Z",
"spacegroup": 14
}
]
}