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"nelements": 6,
"elements": [
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"chemical_system": "Al-C-H-N-O-P",
"density": 2.2210517725430203,
"density_atomic": 0.09376442417954052,
"volume": 2559.606184329005,
"volume_molar": 6.422628638414905,
"formula_full": "Al24 P24 H64 C16 N8 O104",
"formula_reduced": "Al3P3H8C2NO13",
"formula_anonymous": "AB2C3D3E8F13",
"energy": -1638.37494175,
"energy_per_atom": -6.826562257291667,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1564.03894175,
"band_gap": 0.9331,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.314000Z",
"spacegroup": 61
},
{
"id": "mp-1197129",
"created_at": "2022-09-04T14:41:30.344585Z",
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F\n0.412334 0.926013 0.479403 F\n0.930944 0.036754 0.917657 F\n0.430944 0.463246 0.082343 F\n0.069056 0.536754 0.582343 F\n0.569056 0.963246 0.417657 F\n0.069056 0.963246 0.082343 F\n0.569056 0.536754 0.917657 F\n0.930944 0.463246 0.417657 F\n0.430944 0.036754 0.582343 F\n0.892849 0.971980 0.452317 F\n0.392849 0.528020 0.547683 F\n0.107151 0.471980 0.047683 F\n0.607151 0.028020 0.952317 F\n0.107151 0.028020 0.547683 F\n0.607151 0.471980 0.452317 F\n0.892849 0.528020 0.952317 F\n0.392849 0.971980 0.047683 F\n0.038461 0.042246 0.405564 F\n0.538461 0.457754 0.594436 F\n0.961539 0.542246 0.094436 F\n0.461539 0.957754 0.905564 F\n0.961539 0.957754 0.594436 F\n0.461539 0.542246 0.405564 F\n0.038461 0.457754 0.905564 F\n0.538461 0.042246 0.094436 F\n0.952765 0.096801 0.526357 F\n0.452765 0.403199 0.473643 F\n0.047235 0.596801 0.973643 F\n0.547235 0.903199 0.026357 F\n0.047235 0.903199 0.473643 F\n0.547235 0.596801 0.526357 F\n0.952765 0.403199 0.026357 F\n0.452765 0.096801 0.973643 F\n0.868259 0.204746 0.219022 Se\n0.368259 0.295254 0.780978 Se\n0.131741 0.704746 0.280978 Se\n0.631741 0.795254 0.719022 Se\n0.131741 0.795254 0.780978 Se\n0.631741 0.704746 0.219022 Se\n0.868259 0.295254 0.719022 Se\n0.368259 0.204746 0.280978 Se\n0.001352 0.323466 0.313887 Se\n0.501352 0.176534 0.686113 Se\n0.998648 0.823466 0.186113 Se\n0.498648 0.676534 0.813887 Se\n0.998648 0.676534 0.686113 Se\n0.498648 0.823466 0.313887 Se\n0.001352 0.176534 0.813887 Se\n0.501352 0.323466 0.186113 Se\n0.073473 0.213121 0.346876 Se\n0.573473 0.286879 0.653124 Se\n0.926527 0.713121 0.153124 Se\n0.426527 0.786879 0.846876 Se\n0.926527 0.786879 0.653124 Se\n0.426527 0.713121 0.346876 Se\n0.073473 0.286879 0.846876 Se\n0.573473 0.213121 0.153124 Se\n0.066286 0.338510 0.196069 Se\n0.566286 0.161490 0.803931 Se\n0.933714 0.838510 0.303931 Se\n0.433714 0.661490 0.696069 Se\n0.933714 0.661490 0.803931 Se\n0.433714 0.838510 0.196069 Se\n0.066286 0.161490 0.696069 Se\n0.566286 0.338510 0.303931 Se\n0.227996 0.968368 0.296705 Sb\n0.727996 0.531632 0.703295 Sb\n0.772004 0.468368 0.203295 Sb\n0.272004 0.031632 0.796705 Sb\n0.772004 0.031632 0.703295 Sb\n0.272004 0.468368 0.296705 Sb\n0.227996 0.531632 0.796705 Sb\n0.727996 0.968368 0.203295 Sb\n0.243222 0.049757 0.083447 Sb\n0.743222 0.450243 0.916553 Sb\n0.756778 0.549757 0.416553 Sb\n0.256778 0.950243 0.583447 Sb\n0.756778 0.950243 0.916553 Sb\n0.256778 0.549757 0.083447 Sb\n0.243222 0.450243 0.583447 Sb\n0.743222 0.049757 0.416553 Sb\n0.262526 0.274492 0.031098 Sb\n0.762526 0.225508 0.968902 Sb\n0.737474 0.774492 0.468902 Sb\n0.237474 0.725508 0.531098 Sb\n0.737474 0.725508 0.968902 Sb\n0.237474 0.774492 0.031098 Sb\n0.262526 0.225508 0.531098 Sb\n0.762526 0.274492 0.468902 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.994646 0.122199 0.254299 Te\n0.494646 0.377801 0.745701 Te\n0.005354 0.622199 0.245701 Te\n0.505354 0.877801 0.754299 Te\n0.005354 0.877801 0.745701 Te\n0.505354 0.622199 0.254299 Te\n0.994646 0.377801 0.754299 Te\n0.494646 0.122199 0.245701 Te\n0.992696 0.226139 0.128339 Te\n0.492696 0.273861 0.871661 Te\n0.007304 0.726139 0.371661 Te\n0.507304 0.773861 0.628339 Te\n0.007304 0.773861 0.871661 Te\n0.507304 0.726139 0.128339 Te\n0.992696 0.273861 0.628339 Te\n0.492696 0.226139 0.371661 Te\n",
"nsites": 240,
"nelements": 4,
"elements": [
"F",
"Se",
"Sb",
"Te"
],
"chemical_system": "F-Sb-Se-Te",
"density": 3.931876666701004,
"density_atomic": 0.04939678027204472,
"volume": 4858.616263615545,
"volume_molar": 12.191362932632535,
"formula_full": "Sb32 Te16 Se32 F160",
"formula_reduced": "Sb2Te(SeF5)2",
"formula_anonymous": "AB2C2D10",
"energy": -1138.16030747,
"energy_per_atom": -4.742334614458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1049.13630747,
"band_gap": 1.7622000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.370000Z",
"spacegroup": 61
},
{
"id": "mp-1204247",
"created_at": "2022-09-04T14:40:42.333812Z",
"structure_string": "Li16 C64 O16 F144\n1.0\n0.000000 -11.085230 0.000000\n-16.019060 0.000000 4.084797\n-0.002049 0.000000 -16.786588\nLi C O F\n16 64 16 144\ndirect\n0.159572 0.669583 0.371629 Li\n0.659572 0.330417 0.128371 Li\n0.840428 0.330417 0.628371 Li\n0.340428 0.669583 0.871629 Li\n0.935904 0.714803 0.314030 Li\n0.435904 0.285197 0.185970 Li\n0.064096 0.285197 0.685970 Li\n0.564096 0.714803 0.814030 Li\n0.155381 0.769936 0.260221 Li\n0.655381 0.230064 0.239779 Li\n0.844619 0.230064 0.739779 Li\n0.344619 0.769936 0.760221 Li\n0.079161 0.835723 0.422344 Li\n0.579161 0.164277 0.077656 Li\n0.920839 0.164277 0.577656 Li\n0.420839 0.835723 0.922344 Li\n0.807277 0.726657 0.477643 C\n0.307277 0.273343 0.022357 C\n0.192723 0.273343 0.522357 C\n0.692723 0.726657 0.977643 C\n0.968578 0.621449 0.501584 C\n0.468578 0.378551 0.998416 C\n0.031422 0.378551 0.498416 C\n0.531422 0.621449 0.001584 C\n0.991375 0.778594 0.570165 C\n0.491375 0.221406 0.929835 C\n0.008625 0.221406 0.429835 C\n0.508625 0.778594 0.070165 C\n0.086184 0.586379 0.200322 C\n0.586184 0.413621 0.299678 C\n0.913816 0.413621 0.799678 C\n0.413816 0.586379 0.700322 C\n0.103881 0.510368 0.241131 C\n0.603881 0.489632 0.258869 C\n0.896119 0.489632 0.758869 C\n0.396119 0.510368 0.741131 C\n0.962517 0.575740 0.151310 C\n0.462517 0.424260 0.348690 C\n0.037483 0.424260 0.848690 C\n0.537483 0.575740 0.651310 C\n0.349623 0.898570 0.443730 C\n0.849623 0.101430 0.056270 C\n0.650377 0.101430 0.556270 C\n0.150377 0.898570 0.943730 C\n0.385795 0.748678 0.457747 C\n0.885795 0.251322 0.042253 C\n0.614205 0.251322 0.542253 C\n0.114205 0.748678 0.957747 C\n0.434749 0.786384 0.320849 C\n0.934749 0.213616 0.179151 C\n0.565251 0.213616 0.679151 C\n0.065251 0.786384 0.820849 C\n0.058200 0.937948 0.251881 C\n0.558200 0.062052 0.248119 C\n0.941800 0.062052 0.748119 C\n0.441800 0.937948 0.751881 C\n0.870007 0.845667 0.206712 C\n0.370007 0.154333 0.293288 C\n0.129993 0.154333 0.793288 C\n0.629993 0.845667 0.706712 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"nsites": 240,
"nelements": 5,
"elements": [
"Sb",
"P",
"H",
"C",
"F"
],
"chemical_system": "C-F-H-P-Sb",
"density": 2.435114282541371,
"density_atomic": 0.0623558173920247,
"volume": 3848.8790627367507,
"volume_molar": 9.657704785007327,
"formula_full": "Sb16 P8 H24 C32 F160",
"formula_reduced": "Sb2PH3(CF5)4",
"formula_anonymous": "AB2C3D4E20",
"energy": -1264.12939823,
"energy_per_atom": -5.267205825958333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1187.13739823,
"band_gap": 4.5874,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.675000Z",
"spacegroup": 61
},
{
"id": "mp-3974",
"created_at": "2022-09-04T14:41:56.497136Z",
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"elements": [
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"band_gap": 5.6686,
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"is_magnetic": false,
"total_magnetization": 6.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.341000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:46:55.769407Z",
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"elements": [
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"formula_full": "C200 Cl44",
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"updated_at": "2021-11-28T01:37:51.304000Z",
"spacegroup": 9
},
{
"id": "mp-1195359",
"created_at": "2022-09-04T14:39:06.492495Z",
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"updated_at": "2021-11-28T01:34:31.291000Z",
"spacegroup": 14
}
]
}