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"formula_anonymous": "A2B6C7",
"energy_above_hull": 1.4855224866666663,
"spacegroup": 147
},
{
"id": "jvasp-112093",
"created_at": "2022-09-04T14:38:44.005383Z",
"updated_at": "2022-09-04T14:38:44.005393Z",
"structure_string": "H12 C14 O4\n1.0\n5.914565 -0.027223 2.308017\n0.687643 4.969047 3.361943\n0.249072 -0.184402 8.924809\nH C O\n12 14 4\ndirect\n0.128906 0.964201 0.553590 H\n0.406866 0.254453 0.864424 H\n0.406865 0.754453 0.364424 H\n0.684250 0.275099 0.517120 H\n0.960650 0.576149 0.817321 H\n0.960651 0.076149 0.317321 H\n0.684248 0.775100 0.017120 H\n0.068680 0.920594 0.819329 H\n0.038288 0.118641 0.922661 H\n0.038288 0.618640 0.422661 H\n0.128906 0.464199 0.053590 H\n0.068681 0.420593 0.319328 H\n0.698502 0.898353 0.334623 C\n0.465392 0.370235 0.897575 C\n0.465393 0.870235 0.397574 C\n0.311083 0.487893 0.003783 C\n0.311082 0.987895 0.503783 C\n0.698503 0.398353 0.834623 C\n0.392705 0.629193 0.048451 C\n0.625316 0.164288 0.480218 C\n0.778306 0.550947 0.871187 C\n0.778306 0.050946 0.371187 C\n0.625316 0.664289 0.980217 C\n0.051839 0.622347 0.295434 C\n0.051843 0.122347 0.795434 C\n0.392705 0.129193 0.548451 C\n0.847840 0.764553 0.237760 O\n0.252092 0.243536 0.659835 O\n0.252092 0.743537 0.159834 O\n0.847840 0.264553 0.737760 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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],
"chemical_system": "C-H-O",
"density": 1.5423445113326264,
"density_atomic": 0.11408590526686369,
"volume": 262.9597401171126,
"volume_molar": 5.278601897327569,
"formula_full": "H12 C14 O4",
"formula_reduced": "H6C7O2",
"formula_anonymous": "A2B6C7",
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"spacegroup": 1
},
{
"id": "jvasp-23037",
"created_at": "2022-09-04T14:38:29.124133Z",
"updated_at": "2022-09-04T14:38:29.124156Z",
"structure_string": "Na12 Ge4 Se14\n1.0\n7.146832 -0.022423 -1.183403\n-1.275444 7.032138 -1.183403\n0.024758 0.029559 15.814210\nNa Ge Se\n12 4 14\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500001 0.500000 Na\n0.737297 0.026056 0.924835 Na\n0.973945 0.262703 0.575165 Na\n0.262703 0.973945 0.075165 Na\n0.026056 0.737298 0.424835 Na\n0.419821 0.580181 0.750000 Na\n0.580180 0.419820 0.250000 Na\n0.495164 0.048808 0.640426 Na\n0.951193 0.504837 0.859574 Na\n0.504837 0.951193 0.359574 Na\n0.048808 0.495164 0.140426 Na\n0.075561 0.241379 0.362280 Ge\n0.758622 0.924440 0.137720 Ge\n0.241379 0.075561 0.862280 Ge\n0.924440 0.758622 0.637721 Ge\n0.958508 0.041493 0.750000 Se\n0.505819 0.249451 0.820463 Se\n0.750550 0.494182 0.679537 Se\n0.494181 0.750550 0.179537 Se\n0.249451 0.505819 0.320463 Se\n0.129154 0.264494 0.974931 Se\n0.735507 0.870847 0.525069 Se\n0.870846 0.735507 0.025069 Se\n0.264494 0.129154 0.474931 Se\n0.313108 0.786040 0.897395 Se\n0.213961 0.686893 0.602605 Se\n0.686893 0.213961 0.102605 Se\n0.786040 0.313108 0.397395 Se\n0.041493 0.958508 0.250000 Se\n",
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"elements": [
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"Ge",
"Se"
],
"chemical_system": "Ge-Na-Se",
"density": 3.4928362995198325,
"density_atomic": 0.03774383332711177,
"volume": 794.8318269636566,
"volume_molar": 15.955297141677011,
"formula_full": "Na12 Ge4 Se14",
"formula_reduced": "Na6Ge2Se7",
"formula_anonymous": "A2B6C7",
"energy_above_hull": 0.5289239644444444,
"spacegroup": 15
}
]
}