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{
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"formula_full": "Li16 V16 F48",
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{
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"created_at": "2022-09-04T14:42:42.776964Z",
"structure_string": "Mg2 Sn2 O6\n1.0\n4.995027 -2.669709 0.000000\n4.995027 2.669709 0.000000\n3.568138 0.000000 4.398412\nMg Sn O\n2 2 6\ndirect\n0.356844 0.356844 0.356844 Mg\n0.643156 0.643156 0.643156 Mg\n0.146984 0.146984 0.146984 Sn\n0.853016 0.853016 0.853016 Sn\n0.448505 0.756011 0.048252 O\n0.756011 0.048252 0.448505 O\n0.951748 0.551495 0.243989 O\n0.048252 0.448505 0.756011 O\n0.243989 0.951748 0.551495 O\n0.551495 0.243989 0.951748 O\n",
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{
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{
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"structure_string": "Cl4\n1.0\n2.331638 -3.740204 0.000000\n2.331638 3.740204 0.000000\n0.000000 0.000000 8.260659\nCl\n4\ndirect\n0.388552 0.388552 0.604044 Cl\n0.611448 0.611448 0.395956 Cl\n0.111448 0.111448 0.104044 Cl\n0.888552 0.888552 0.895956 Cl\n",
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{
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{
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"id": "mp-582587",
"created_at": "2022-09-04T14:42:17.009183Z",
"structure_string": "Sb8 H48 C16 I8\n1.0\n7.023057 0.000000 0.000000\n0.000000 11.095329 0.000000\n0.000000 0.000000 17.616801\nSb H C I\n8 48 16 8\ndirect\n0.205943 0.867629 0.675704 Sb\n0.794057 0.367629 0.824296 Sb\n0.205943 0.632371 0.175704 Sb\n0.294057 0.367629 0.675704 Sb\n0.294057 0.132371 0.175704 Sb\n0.705943 0.632371 0.324296 Sb\n0.794057 0.132371 0.324296 Sb\n0.705943 0.867629 0.824296 Sb\n0.999142 0.653724 0.424750 H\n0.514758 0.650537 0.460613 H\n0.526358 0.985274 0.626280 H\n0.087790 0.702875 0.571706 H\n0.618032 0.272841 0.612437 H\n0.499142 0.846276 0.575250 H\n0.026358 0.514726 0.373720 H\n0.118032 0.227159 0.387563 H\n0.499142 0.653724 0.075250 H\n0.985242 0.150537 0.460613 H\n0.618032 0.227159 0.112437 H\n0.014758 0.650537 0.039387 H\n0.412210 0.202875 0.571706 H\n0.118032 0.272841 0.887563 H\n0.973642 0.485274 0.626280 H\n0.881968 0.772841 0.612437 H\n0.858461 0.525336 0.450898 H\n0.141539 0.025336 0.049102 H\n0.641539 0.025336 0.450898 H\n0.473642 0.485274 0.873720 H\n0.587790 0.702875 0.928294 H\n0.881968 0.727159 0.112437 H\n0.087790 0.797125 0.071706 H\n0.912210 0.297125 0.428294 H\n0.985242 0.349463 0.960613 H\n0.973642 0.014726 0.126280 H\n0.587790 0.797125 0.428294 H\n0.000858 0.346276 0.575250 H\n0.412210 0.297125 0.071706 H\n0.485242 0.349463 0.539387 H\n0.000858 0.153724 0.075250 H\n0.485242 0.150537 0.039387 H\n0.999142 0.846276 0.924750 H\n0.912210 0.202875 0.928294 H\n0.358461 0.525336 0.049102 H\n0.026358 0.985274 0.873720 H\n0.014758 0.849463 0.539387 H\n0.141539 0.474664 0.549102 H\n0.500858 0.153724 0.424750 H\n0.473642 0.014726 0.373720 H\n0.526358 0.514726 0.126280 H\n0.514758 0.849463 0.960613 H\n0.381968 0.772841 0.887563 H\n0.858461 0.974664 0.950898 H\n0.641539 0.474664 0.950898 H\n0.500858 0.346276 0.924750 H\n0.381968 0.727159 0.387563 H\n0.358461 0.974664 0.549102 H\n0.476284 0.210981 0.088446 C\n0.925407 0.926683 0.903557 C\n0.523716 0.710981 0.411554 C\n0.074593 0.426683 0.596443 C\n0.074593 0.073317 0.096443 C\n0.476284 0.289019 0.588446 C\n0.023716 0.710981 0.088446 C\n0.425407 0.926683 0.596443 C\n0.523716 0.789019 0.911554 C\n0.023716 0.789019 0.588446 C\n0.425407 0.573317 0.096443 C\n0.976284 0.210981 0.411554 C\n0.574593 0.426683 0.903557 C\n0.925407 0.573317 0.403557 C\n0.976284 0.289019 0.911554 C\n0.574593 0.073317 0.403557 C\n0.509906 0.093743 0.830528 I\n0.490094 0.593743 0.669472 I\n0.009906 0.406257 0.169472 I\n0.509906 0.406257 0.330528 I\n0.490094 0.906257 0.169472 I\n0.990094 0.593743 0.830528 I\n0.990094 0.906257 0.330528 I\n0.009906 0.093743 0.669472 I\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Sb",
"H",
"C",
"I"
],
"chemical_system": "C-H-I-Sb",
"density": 2.697334715541407,
"density_atomic": 0.05827691596693342,
"volume": 1372.7562392867933,
"volume_molar": 10.33366412769164,
"formula_full": "Sb8 H48 C16 I8",
"formula_reduced": "SbH6C2I",
"formula_anonymous": "ABC2D6",
"energy": -369.20771541,
"energy_per_atom": -4.615096442625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.17571541000007,
"band_gap": 2.5638,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.189000Z",
"spacegroup": 61
}
]
}