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{
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{
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{
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{
"id": "mp-1246538",
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"structure_string": "Co2 Si14 N20\n1.0\n6.664457 0.000000 0.060135\n0.000000 6.921650 0.000000\n-2.486074 0.000000 9.381540\nCo Si N\n2 14 20\ndirect\n0.011301 0.898345 0.707613 Co\n0.011301 0.101655 0.207613 Co\n0.540487 0.982269 0.820379 Si\n0.540487 0.017731 0.320379 Si\n0.346054 0.020871 0.018407 Si\n0.346054 0.979129 0.518407 Si\n0.109805 0.402594 0.074869 Si\n0.109805 0.597406 0.574869 Si\n0.658240 0.361214 0.988954 Si\n0.658240 0.638786 0.488954 Si\n0.844337 0.617759 0.808438 Si\n0.844337 0.382241 0.308438 Si\n0.297152 0.618472 0.881074 Si\n0.297152 0.381528 0.381074 Si\n0.486152 0.366632 0.684500 Si\n0.486152 0.633368 0.184500 Si\n0.749445 0.847773 0.809894 N\n0.749445 0.152227 0.309894 N\n0.546879 0.137245 0.964425 N\n0.546879 0.862755 0.464425 N\n0.308585 0.869952 0.862407 N\n0.308585 0.130048 0.362407 N\n0.152975 0.159947 0.049941 N\n0.152975 0.840053 0.549941 N\n0.289959 0.505065 0.722291 N\n0.289959 0.494935 0.222291 N\n0.446495 0.120448 0.667647 N\n0.446495 0.879552 0.167647 N\n0.879514 0.382500 0.130402 N\n0.879514 0.617500 0.630402 N\n0.075298 0.568050 0.935238 N\n0.075298 0.431950 0.435238 N\n0.700264 0.414188 0.822921 N\n0.700264 0.585812 0.322921 N\n0.499358 0.543856 0.019899 N\n0.499358 0.456144 0.519899 N\n",
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"elements": [
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"formula_full": "Co2 Si14 N20",
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{
"id": "mp-1022634",
"created_at": "2022-09-04T14:39:09.180364Z",
"structure_string": "Y2 Mg12 Bi2\n1.0\n5.156460 0.000000 0.000000\n0.000000 6.829206 0.000000\n0.000000 0.000000 11.458226\nY Mg Bi\n2 12 2\ndirect\n0.000000 0.500000 0.331953 Y\n0.000000 0.000000 0.831953 Y\n0.000000 0.237665 0.079558 Mg\n0.000000 0.762335 0.079558 Mg\n0.000000 0.500000 0.836018 Mg\n0.500000 0.262834 0.919698 Mg\n0.500000 0.737166 0.919698 Mg\n0.500000 0.500000 0.668655 Mg\n0.000000 0.737665 0.579558 Mg\n0.000000 0.262335 0.579558 Mg\n0.000000 0.000000 0.336018 Mg\n0.500000 0.762834 0.419698 Mg\n0.500000 0.237166 0.419698 Mg\n0.500000 0.000000 0.168655 Mg\n0.500000 0.500000 0.164864 Bi\n0.500000 0.000000 0.664864 Bi\n",
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{
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{
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{
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{
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{
"id": "mp-1202759",
"created_at": "2022-09-04T14:39:09.229639Z",
"structure_string": "La18 C18 O72\n1.0\n6.395745 -11.077755 0.000000\n6.395745 11.077755 0.000000\n0.000000 0.000000 10.079174\nLa C O\n18 18 72\ndirect\n0.895661 0.451119 0.259844 La\n0.555459 0.104339 0.259844 La\n0.548881 0.444541 0.259844 La\n0.895661 0.451119 0.740156 La\n0.555459 0.104339 0.740156 La\n0.548881 0.444541 0.740156 La\n0.227973 0.117336 0.243643 La\n0.889363 0.772027 0.243643 La\n0.882664 0.110637 0.243643 La\n0.227973 0.117336 0.756357 La\n0.889363 0.772027 0.756357 La\n0.882664 0.110637 0.756357 La\n0.213193 0.437565 0.244333 La\n0.224371 0.786807 0.244333 La\n0.562435 0.775629 0.244333 La\n0.213193 0.437565 0.755667 La\n0.224371 0.786807 0.755667 La\n0.562435 0.775629 0.755667 La\n0.174094 0.976892 0.500000 C\n0.802798 0.825906 0.500000 C\n0.023108 0.197202 0.500000 C\n0.778997 0.534660 0.500000 C\n0.755663 0.221003 0.500000 C\n0.465340 0.244337 0.500000 C\n0.133996 0.498476 0.500000 C\n0.364481 0.866004 0.500000 C\n0.501524 0.635519 0.500000 C\n0.086883 0.202206 0.000000 C\n0.115323 0.913117 0.000000 C\n0.797794 0.884677 0.000000 C\n0.442466 0.572566 0.000000 C\n0.130100 0.557534 0.000000 C\n0.427434 0.869900 0.000000 C\n0.845742 0.536214 0.000000 C\n0.690472 0.154258 0.000000 C\n0.463786 0.309528 0.000000 C\n0.179144 0.081307 0.500000 O\n0.902163 0.820856 0.500000 O\n0.918693 0.097837 0.500000 O\n0.173088 0.927878 0.387227 O\n0.754790 0.826912 0.387227 O\n0.072122 0.245210 0.387227 O\n0.173088 0.927878 0.612773 O\n0.754790 0.826912 0.612773 O\n0.072122 0.245210 0.612773 O\n0.834443 0.472732 0.500000 O\n0.638289 0.165557 0.500000 O\n0.527268 0.361711 0.500000 O\n0.812492 0.247959 0.387517 O\n0.435466 0.187508 0.387517 O\n0.752041 0.564534 0.387517 O\n0.812492 0.247959 0.612483 O\n0.435466 0.187508 0.612483 O\n0.752041 0.564534 0.612483 O\n0.233432 0.494418 0.500000 O\n0.260986 0.766568 0.500000 O\n0.505582 0.739014 0.500000 O\n0.084806 0.498498 0.387778 O\n0.413693 0.915194 0.387778 O\n0.501502 0.586307 0.387778 O\n0.084806 0.498498 0.612222 O\n0.413693 0.915194 0.612222 O\n0.501502 0.586307 0.612222 O\n0.166938 0.029762 0.000000 O\n0.862825 0.833062 0.000000 O\n0.970238 0.137175 0.000000 O\n0.144838 0.234703 0.111925 O\n0.089865 0.855162 0.111925 O\n0.765297 0.910135 0.111925 O\n0.144838 0.234703 0.888075 O\n0.089865 0.855162 0.888075 O\n0.765297 0.910135 0.888075 O\n0.185471 0.495533 0.000000 O\n0.310062 0.814529 0.000000 O\n0.504467 0.689938 0.000000 O\n0.412210 0.515404 0.112406 O\n0.103194 0.587790 0.112406 O\n0.484596 0.896806 0.112406 O\n0.412210 0.515404 0.887594 O\n0.103194 0.587790 0.887594 O\n0.484596 0.896806 0.887594 O\n0.848948 0.436222 0.000000 O\n0.587274 0.151052 0.000000 O\n0.563778 0.412726 0.000000 O\n0.845314 0.585342 0.112079 O\n0.740028 0.154686 0.112079 O\n0.414658 0.259972 0.112079 O\n0.845314 0.585342 0.887921 O\n0.740028 0.154686 0.887921 O\n0.414658 0.259972 0.887921 O\n0.666667 0.333333 0.237616 O\n0.666667 0.333333 0.762384 O\n0.000000 0.000000 0.255488 O\n0.000000 0.000000 0.744512 O\n0.333333 0.666667 0.259632 O\n0.333333 0.666667 0.740368 O\n0.340526 0.010110 0.193620 O\n0.669584 0.659474 0.193620 O\n0.989890 0.330416 0.193620 O\n0.340526 0.010110 0.806380 O\n0.669584 0.659474 0.806380 O\n0.989890 0.330416 0.806380 O\n0.326497 0.335007 0.304508 O\n0.008511 0.673503 0.304508 O\n0.664993 0.991489 0.304508 O\n0.326497 0.335007 0.695492 O\n0.008511 0.673503 0.695492 O\n0.664993 0.991489 0.695492 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"La",
"C",
"O"
],
"chemical_system": "C-La-O",
"density": 4.497674385670641,
"density_atomic": 0.07561812791944046,
"volume": 1428.2289574142521,
"volume_molar": 7.963885017645066,
"formula_full": "La18 C18 O72",
"formula_reduced": "LaCO4",
"formula_anonymous": "ABC4",
"energy": -886.9567929200002,
"energy_per_atom": -8.212562897407409,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -837.49279292,
"band_gap": 0.0405999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0255455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.525000Z",
"spacegroup": 174
}
]
}