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{
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{
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{
"id": "mp-755562",
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{
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{
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{
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"structure_string": "Co4 As8\n1.0\n5.891213 0.000000 0.000000\n0.000000 5.938265 0.000000\n0.000000 2.627735 5.387010\nCo As\n4 8\ndirect\n0.999505 0.271824 0.714437 Co\n0.499505 0.728176 0.785563 Co\n0.000495 0.728176 0.285563 Co\n0.500495 0.271824 0.214437 Co\n0.636095 0.343072 0.825430 As\n0.136095 0.656928 0.674570 As\n0.363905 0.656928 0.174570 As\n0.863905 0.343072 0.325430 As\n0.366027 0.153399 0.632108 As\n0.866027 0.846601 0.867892 As\n0.633973 0.846601 0.367892 As\n0.133973 0.153399 0.132108 As\n",
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{
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{
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{
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"volume": 532.460884918157,
"volume_molar": 8.907095550475841,
"formula_full": "Si8 Ag8 O20",
"formula_reduced": "Si2Ag2O5",
"formula_anonymous": "A2B2C5",
"energy": -245.21570789,
"energy_per_atom": -6.811547441388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.47570789,
"band_gap": 1.2165,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:16.675000Z",
"spacegroup": 60
},
{
"id": "mp-1028166",
"created_at": "2022-09-04T14:46:04.674342Z",
"structure_string": "Ca1 Y1 Mg14\n1.0\n6.602551 0.002959 0.000000\n-3.298713 5.713537 0.000000\n0.000000 0.000000 10.531109\nCa Y Mg\n1 1 14\ndirect\n0.169899 0.334949 0.125000 Ca\n0.172700 0.836350 0.125000 Y\n0.165350 0.332674 0.625000 Mg\n0.165163 0.832581 0.625000 Mg\n0.662233 0.333364 0.125000 Mg\n0.667732 0.333726 0.625000 Mg\n0.662233 0.828868 0.125000 Mg\n0.667732 0.834005 0.625000 Mg\n0.337524 0.166330 0.383707 Mg\n0.337524 0.166330 0.866293 Mg\n0.337524 0.671195 0.383707 Mg\n0.337524 0.671195 0.866293 Mg\n0.827150 0.163576 0.379250 Mg\n0.827150 0.163576 0.870750 Mg\n0.831280 0.665640 0.377365 Mg\n0.831280 0.665640 0.872635 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Y",
"Mg"
],
"chemical_system": "Ca-Mg-Y",
"density": 1.9608919708732053,
"density_atomic": 0.04026398067598804,
"volume": 397.3775004700867,
"volume_molar": 14.956645266798928,
"formula_full": "Ca1 Y1 Mg14",
"formula_reduced": "CaYMg14",
"formula_anonymous": "ABC14",
"energy": -30.66412899,
"energy_per_atom": -1.916508061875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.66412899,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.241000Z",
"spacegroup": 38
}
]
}