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{
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{
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{
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{
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{
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"elements": [
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],
"chemical_system": "Cu-H-K-N-Na-O-P",
"density": 2.002389503651201,
"density_atomic": 0.0941265051763746,
"volume": 1869.824016840002,
"volume_molar": 6.397922401044945,
"formula_full": "K4 Na4 Cu4 P16 H72 N16 O60",
"formula_reduced": "KNaCuP4H18N4O15",
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"updated_at": "2021-11-28T01:37:24.421000Z",
"spacegroup": 62
},
{
"id": "mp-600217",
"created_at": "2022-09-04T14:46:21.866939Z",
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C\n0.048178 0.430366 0.896129 C\n0.330429 0.491038 0.212699 C\n0.473459 0.895419 0.345625 C\n0.271599 0.330811 0.146711 C\n0.951822 0.930366 0.603871 C\n0.169571 0.991038 0.212699 C\n0.271599 0.169189 0.646711 C\n0.771599 0.169189 0.853289 C\n0.228401 0.669189 0.646711 C\n0.728401 0.830811 0.353289 C\n0.451822 0.930366 0.896129 C\n0.951822 0.569634 0.103871 C\n0.451822 0.569634 0.396129 C\n0.026541 0.104581 0.845625 C\n0.526541 0.104581 0.654375 C\n0.617826 0.759185 0.658960 C\n0.048178 0.069634 0.396129 C\n0.617826 0.740815 0.158960 C\n0.330429 0.008962 0.712699 C\n0.548178 0.069634 0.103871 C\n0.382174 0.259185 0.841040 C\n0.526541 0.395419 0.154375 C\n0.882174 0.259185 0.658960 C\n0.728401 0.669189 0.853289 C\n0.669571 0.991038 0.287301 C\n0.117826 0.740815 0.341040 C\n0.834440 0.121069 0.037757 Se\n0.334440 0.378931 0.962243 Se\n0.334440 0.121069 0.462243 Se\n0.165560 0.878931 0.962243 Se\n0.665560 0.621069 0.037757 Se\n0.665560 0.878931 0.537757 Se\n0.834440 0.378931 0.537757 Se\n0.165560 0.621069 0.462243 Se\n0.581972 0.370142 0.538032 S\n0.418028 0.870142 0.961968 S\n0.631681 0.787145 0.088805 S\n0.868319 0.212855 0.588805 S\n0.918028 0.629858 0.038032 S\n0.368319 0.212855 0.911195 S\n0.631681 0.712855 0.588805 S\n0.081972 0.129858 0.461968 S\n0.131681 0.787145 0.411195 S\n0.918028 0.870142 0.538032 S\n0.081972 0.370142 0.961968 S\n0.581972 0.129858 0.038032 S\n0.868319 0.287145 0.088805 S\n0.368319 0.287145 0.411195 S\n0.131681 0.712855 0.911195 S\n0.418028 0.629858 0.461968 S\n0.172527 0.409700 0.537991 Br\n0.672527 0.409700 0.962009 Br\n0.827473 0.909700 0.962009 Br\n0.827473 0.590300 0.462009 Br\n0.327473 0.909700 0.537991 Br\n0.172527 0.090300 0.037991 Br\n0.672527 0.090300 0.462009 Br\n0.327473 0.590300 0.037991 Br\n0.392701 0.287649 0.790678 N\n0.368907 0.070472 0.656557 N\n0.131093 0.570472 0.656557 N\n0.392701 0.212351 0.290678 N\n0.521525 0.471901 0.650416 N\n0.631093 0.929528 0.343443 N\n0.868907 0.429528 0.343443 N\n0.631093 0.570472 0.843443 N\n0.021525 0.028099 0.349584 N\n0.607299 0.712351 0.209322 N\n0.107299 0.787649 0.790678 N\n0.978475 0.971901 0.650416 N\n0.107299 0.712351 0.290678 N\n0.368907 0.429528 0.156557 N\n0.892701 0.212351 0.209322 N\n0.868907 0.070472 0.843443 N\n0.607299 0.787649 0.709322 N\n0.892701 0.287649 0.709322 N\n0.021525 0.471901 0.849584 N\n0.521525 0.028099 0.150416 N\n0.478475 0.971901 0.849584 N\n0.978475 0.528099 0.150416 N\n0.478475 0.528099 0.349584 N\n0.131093 0.929528 0.156557 N\n",
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"elements": [
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"Se",
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"Br",
"N"
],
"chemical_system": "Br-C-H-N-S-Se",
"density": 1.8182402425448734,
"density_atomic": 0.07187692891700852,
"volume": 2448.6299380322084,
"volume_molar": 8.378405770443203,
"formula_full": "H80 C40 Se8 S16 Br8 N24",
"formula_reduced": "H10C5SeS2BrN3",
"formula_anonymous": "ABC2D3E5F10",
"energy": -980.09447108,
"energy_per_atom": -5.568718585681818,
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"energy_uncorrected": -955.33447108,
"band_gap": 2.327,
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"updated_at": "2021-11-28T01:37:26.405000Z",
"spacegroup": 61
}
]
}