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{
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{
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"formula_full": "Al4 Si1 Pd1",
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{
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{
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{
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{
"id": "mp-1209089",
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"structure_string": "Sc4 Al18 Co6\n1.0\n3.687032 -6.288733 0.000000\n3.687032 6.288733 0.000000\n0.000000 0.000000 9.089756\nSc Al Co\n4 18 6\ndirect\n0.994183 0.678189 0.250000 Sc\n0.005817 0.321811 0.750000 Sc\n0.678189 0.994183 0.250000 Sc\n0.321811 0.005817 0.750000 Sc\n0.995481 0.336843 0.074205 Al\n0.004519 0.663157 0.925795 Al\n0.004519 0.663157 0.574205 Al\n0.336843 0.995481 0.425795 Al\n0.995481 0.336843 0.425795 Al\n0.663157 0.004519 0.574205 Al\n0.663157 0.004519 0.925795 Al\n0.336843 0.995481 0.074205 Al\n0.341186 0.565556 0.250000 Al\n0.658814 0.434444 0.750000 Al\n0.565556 0.341186 0.250000 Al\n0.434444 0.658814 0.750000 Al\n0.329861 0.329861 0.547223 Al\n0.670139 0.670139 0.452777 Al\n0.670139 0.670139 0.047223 Al\n0.329861 0.329861 0.952777 Al\n0.123614 0.123614 0.250000 Al\n0.876386 0.876386 0.750000 Al\n0.671552 0.328448 0.000000 Co\n0.328448 0.671552 0.000000 Co\n0.328448 0.671552 0.500000 Co\n0.671552 0.328448 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
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{
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"created_at": "2022-09-04T14:47:07.741980Z",
"structure_string": "Te2 Mo1 W1 Se2\n1.0\n1.717023 -2.973971 0.000000\n1.717023 2.973971 0.000000\n0.000000 0.000000 24.409239\nTe Mo W Se\n2 1 1 2\ndirect\n0.333333 0.666667 0.527558 Te\n0.333333 0.666667 0.375264 Te\n0.666667 0.333333 0.451426 Mo\n0.333333 0.666667 0.150430 W\n0.666667 0.333333 0.083062 Se\n0.666667 0.333333 0.217865 Se\n",
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{
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{
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{
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"id": "mp-1221392",
"created_at": "2022-09-04T14:47:07.761917Z",
"structure_string": "Na8 Cr2 H12 Cl2 O14\n1.0\n-0.035401 0.033372 -5.943406\n-5.537661 -6.725606 1.595503\n-5.560742 6.725867 1.516626\nNa Cr H Cl O\n8 2 12 2 14\ndirect\n0.733569 0.435551 0.042086 Na\n0.764234 0.954421 0.567308 Na\n0.266431 0.564449 0.957914 Na\n0.235766 0.045579 0.432692 Na\n0.246511 0.683846 0.314141 Na\n0.753489 0.316154 0.685859 Na\n0.250314 0.938620 0.057588 Na\n0.749686 0.061380 0.942412 Na\n0.249176 0.187776 0.813117 Cr\n0.750824 0.812224 0.186883 Cr\n0.412162 0.962320 0.689566 H\n0.081853 0.307204 0.038616 H\n0.587838 0.037680 0.310434 H\n0.918147 0.692796 0.961384 H\n0.402590 0.439669 0.721210 H\n0.086572 0.279686 0.557526 H\n0.597410 0.560331 0.278790 H\n0.913428 0.720314 0.442474 H\n0.413851 0.236005 0.109378 H\n0.074685 0.887976 0.768689 H\n0.586149 0.763995 0.890622 H\n0.925315 0.112024 0.231311 H\n0.989373 0.371867 0.299788 Cl\n0.010627 0.628133 0.700212 Cl\n0.456349 0.188510 0.014025 O\n0.037994 0.988536 0.810832 O\n0.543651 0.811490 0.985975 O\n0.962006 0.011464 0.189168 O\n0.468684 0.075380 0.704505 O\n0.034243 0.299910 0.925880 O\n0.531316 0.924620 0.295495 O\n0.965757 0.700090 0.074120 O\n0.457738 0.391797 0.808172 O\n0.047045 0.191262 0.608914 O\n0.542262 0.608203 0.191828 O\n0.952955 0.808738 0.391086 O\n0.468007 0.732675 0.575807 O\n0.531993 0.267325 0.424193 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Na",
"Cr",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-H-Na-O",
"density": 2.223055912347239,
"density_atomic": 0.08551426257463784,
"volume": 444.37031737054576,
"volume_molar": 7.042264738871841,
"formula_full": "Na8 Cr2 H12 Cl2 O14",
"formula_reduced": "Na4CrH6ClO7",
"formula_anonymous": "ABC4D6E7",
"energy": -200.62138316,
"energy_per_atom": -5.279510083157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.77738316000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.2030683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.737000Z",
"spacegroup": 2
}
]
}