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{
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{
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{
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"structure_string": "Ca6 In4 Ga8\n1.0\n2.339238 -4.051680 0.000000\n2.339238 4.051680 0.000000\n0.000000 0.000000 22.731081\nCa In Ga\n6 4 8\ndirect\n0.000000 0.000000 0.255394 Ca\n0.000000 0.000000 0.587148 Ca\n0.000000 0.000000 0.919556 Ca\n0.000000 0.000000 0.078674 Ca\n0.000000 0.000000 0.415924 Ca\n0.000000 0.000000 0.749255 Ca\n0.666667 0.333333 0.185068 In\n0.666667 0.333333 0.513780 In\n0.666667 0.333333 0.846813 In\n0.333333 0.666667 0.148674 In\n0.333333 0.666667 0.481230 Ga\n0.333333 0.666667 0.814376 Ga\n0.333333 0.666667 0.013678 Ga\n0.333333 0.666667 0.349150 Ga\n0.333333 0.666667 0.682383 Ga\n0.666667 0.333333 0.320449 Ga\n0.666667 0.333333 0.652919 Ga\n0.666667 0.333333 0.985531 Ga\n",
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{
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"structure_string": "Na2 Al6 Si6 O22\n1.0\n5.229231 0.000000 -0.154248\n-2.614616 -4.641148 0.077125\n-0.381310 0.000000 -20.439838\nNa Al Si O\n2 6 6 22\ndirect\n0.015856 0.998868 0.262662 Na\n0.016988 0.001132 0.762662 Na\n0.362315 0.176807 0.497153 Al\n0.825864 0.201357 0.996659 Al\n0.624507 0.798643 0.496659 Al\n0.185508 0.823193 0.997153 Al\n0.661100 0.498737 0.363184 Al\n0.162363 0.501263 0.863184 Al\n0.841898 0.504864 0.134131 Si\n0.337034 0.495136 0.634131 Si\n0.364573 0.855086 0.361294 Si\n0.496348 0.858507 0.133831 Si\n0.637841 0.141493 0.633831 Si\n0.509487 0.144914 0.861294 Si\n0.594121 0.764079 0.328586 O\n0.166086 0.705916 0.168459 O\n0.460170 0.294084 0.668459 O\n0.830042 0.235921 0.828586 O\n0.564784 0.484254 0.446232 O\n0.888999 0.483888 0.056913 O\n0.405111 0.516112 0.556913 O\n0.080530 0.515746 0.946232 O\n0.432548 0.918933 0.441543 O\n0.476980 0.905984 0.056428 O\n0.570996 0.094016 0.556428 O\n0.513615 0.081067 0.941543 O\n0.029313 0.610222 0.345699 O\n0.649434 0.663528 0.153933 O\n0.985906 0.336472 0.653933 O\n0.419091 0.389778 0.845699 O\n0.993349 0.985662 0.506581 O\n0.007688 0.014338 0.006581 O\n0.422059 0.159493 0.328962 O\n0.692714 0.180501 0.167749 O\n0.512214 0.819499 0.667749 O\n0.262566 0.840507 0.828962 O\n",
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{
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"structure_string": "Li6 Co4 C8 O24\n1.0\n-0.875198 4.210181 -4.724503\n8.592345 0.076392 -0.034670\n-2.861047 -8.334112 -4.569177\nLi Co C O\n6 4 8 24\ndirect\n0.366476 0.308357 0.414943 Li\n0.879646 0.318730 0.918239 Li\n0.779349 0.675945 0.733115 Li\n0.284846 0.674842 0.228891 Li\n0.057478 0.858710 0.538058 Li\n0.558282 0.841633 0.028991 Li\n0.562222 0.002641 0.570159 Co\n0.692486 0.479485 0.175356 Co\n0.071480 0.001665 0.069336 Co\n0.166845 0.492939 0.660323 Co\n0.748393 0.205455 0.134037 C\n0.245486 0.213600 0.639165 C\n0.748989 0.296211 0.626566 C\n0.259683 0.299706 0.133063 C\n0.414188 0.697180 0.536056 C\n0.925167 0.696914 0.044825 C\n0.222907 0.788524 0.827545 C\n0.712960 0.795412 0.327612 C\n0.776592 0.057120 0.110617 O\n0.282735 0.068137 0.631046 O\n0.147585 0.247945 0.527808 O\n0.643906 0.256422 0.033763 O\n0.596853 0.231551 0.513721 O\n0.104594 0.243657 0.021202 O\n0.299295 0.202367 0.209473 O\n0.792192 0.209558 0.711294 O\n0.857777 0.448523 0.658665 O\n0.375597 0.450460 0.174308 O\n0.820992 0.324041 0.256696 O\n0.303814 0.339180 0.757431 O\n0.342220 0.543808 0.526846 O\n0.865202 0.544965 0.043210 O\n0.085336 0.750919 0.703292 O\n0.579258 0.778150 0.209922 O\n0.576690 0.788026 0.637324 O\n0.083054 0.797060 0.144994 O\n0.798216 0.666643 0.341179 O\n0.322514 0.670183 0.847387 O\n0.323380 0.762721 0.444604 O\n0.830793 0.751435 0.946302 O\n0.263872 0.928013 0.927796 O\n0.773435 0.926799 0.438720 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "C-Co-Li-O",
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"density_atomic": 0.08340706288870663,
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"volume_molar": 7.220180823338167,
"formula_full": "Li6 Co4 C8 O24",
"formula_reduced": "Li3Co2(CO3)4",
"formula_anonymous": "A2B3C4D12",
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -287.35850842,
"band_gap": 0.7432,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.760000Z",
"spacegroup": 1
},
{
"id": "mp-1176577",
"created_at": "2022-09-04T14:42:42.320908Z",
"structure_string": "Li2 V2 P8 O24\n1.0\n4.150656 5.948129 0.000000\n-4.150656 5.948129 0.000000\n0.000000 4.923841 8.800938\nLi V P O\n2 2 8 24\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.555607 0.444393 0.250000 V\n0.444393 0.555607 0.750000 V\n0.751180 0.228874 0.978208 P\n0.789397 0.808513 0.199060 P\n0.191487 0.210603 0.300940 P\n0.771126 0.248820 0.521792 P\n0.228874 0.751180 0.478208 P\n0.808513 0.789397 0.699060 P\n0.210603 0.191487 0.800940 P\n0.248820 0.771126 0.021792 P\n0.770441 0.311824 0.087879 O\n0.310039 0.149970 0.653886 O\n0.379542 0.229583 0.319890 O\n0.966373 0.198195 0.850036 O\n0.716388 0.999553 0.061637 O\n0.587729 0.348035 0.901669 O\n0.000447 0.283612 0.438363 O\n0.149970 0.310039 0.153886 O\n0.311824 0.770441 0.587879 O\n0.651965 0.412271 0.598331 O\n0.770417 0.620458 0.180110 O\n0.198195 0.966373 0.350036 O\n0.801805 0.033627 0.649964 O\n0.229583 0.379542 0.819890 O\n0.348035 0.587729 0.401669 O\n0.688176 0.229559 0.412121 O\n0.850030 0.689961 0.846114 O\n0.999553 0.716388 0.561637 O\n0.412271 0.651965 0.098331 O\n0.283612 0.000447 0.938363 O\n0.033627 0.801805 0.149964 O\n0.620458 0.770417 0.680110 O\n0.689961 0.850030 0.346114 O\n0.229559 0.688176 0.912121 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.856458119275806,
"density_atomic": 0.08284120808717321,
"volume": 434.56633276179963,
"volume_molar": 7.269498959579325,
"formula_full": "Li2 V2 P8 O24",
"formula_reduced": "LiV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -279.57390662999995,
"energy_per_atom": -7.765941850833332,
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"formation_energy": null,
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"energy_uncorrected": -259.68590663,
"band_gap": 2.2645,
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"is_magnetic": true,
"total_magnetization": 4.0000062,
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"updated_at": "2021-11-28T01:35:47.887000Z",
"spacegroup": 15
}
]
}