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{
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{
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{
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"structure_string": "Li14 Co13 O28\n1.0\n7.499182 0.000000 0.000000\n-2.145217 7.768605 0.000000\n-2.145559 -2.555188 7.875040\nLi Co O\n14 13 28\ndirect\n0.932656 0.276513 0.208214 Li\n0.857318 0.070901 0.431767 Li\n0.644887 0.429437 0.072596 Li\n0.577742 0.216799 0.288832 Li\n0.793039 0.860525 0.654104 Li\n0.500000 0.000000 0.500000 Li\n0.723945 0.654576 0.860876 Li\n0.276055 0.345424 0.139124 Li\n0.206961 0.139475 0.345896 Li\n0.422258 0.783201 0.711168 Li\n0.000000 0.500000 0.000000 Li\n0.355113 0.570563 0.927404 Li\n0.142682 0.929099 0.568233 Li\n0.067344 0.723487 0.791786 Li\n0.929146 0.789421 0.211573 Co\n0.857618 0.572031 0.428848 Co\n0.646157 0.929131 0.070455 Co\n0.786008 0.356468 0.643768 Co\n0.571651 0.713815 0.284604 Co\n0.719993 0.139246 0.860337 Co\n0.500000 0.500000 0.500000 Co\n0.280007 0.860754 0.139663 Co\n0.428349 0.286185 0.715396 Co\n0.213992 0.643532 0.356232 Co\n0.353843 0.070869 0.929545 Co\n0.142382 0.427969 0.571152 Co\n0.070854 0.210579 0.788427 Co\n0.907767 0.015138 0.211711 O\n0.937306 0.553370 0.230101 O\n0.865417 0.337464 0.444103 O\n0.637597 0.162929 0.057031 O\n0.847812 0.804195 0.412059 O\n0.652322 0.694325 0.083426 O\n0.982868 0.246880 0.976768 O\n0.794287 0.120027 0.658014 O\n0.777300 0.591341 0.629993 O\n0.580512 0.480577 0.300431 O\n0.558778 0.945201 0.268107 O\n0.704352 0.373412 0.842420 O\n0.508840 0.266101 0.516162 O\n0.300504 0.090702 0.135268 O\n0.699496 0.909298 0.864732 O\n0.491160 0.733899 0.483838 O\n0.295648 0.626588 0.157580 O\n0.441222 0.054799 0.731893 O\n0.419488 0.519423 0.699569 O\n0.222700 0.408659 0.370007 O\n0.205713 0.879973 0.341986 O\n0.017132 0.753120 0.023232 O\n0.347678 0.305675 0.916574 O\n0.152188 0.195805 0.587941 O\n0.362403 0.837071 0.942969 O\n0.134583 0.662536 0.555897 O\n0.062694 0.446630 0.769899 O\n0.092233 0.984862 0.788289 O\n",
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{
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{
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{
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{
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"structure_string": "Li4 V6 Cr2 O16\n1.0\n5.268491 0.000000 0.000000\n-1.746301 5.642461 0.000000\n-2.262412 -2.402077 10.165704\nLi V Cr O\n4 6 2 16\ndirect\n0.996155 0.248177 0.000987 Li\n0.500000 0.000000 0.500000 Li\n0.003845 0.751823 0.999013 Li\n0.500000 0.500000 0.500000 Li\n0.391536 0.065950 0.871915 V\n0.600142 0.431880 0.129312 V\n0.896695 0.819714 0.369099 V\n0.103305 0.180286 0.630901 V\n0.399858 0.568120 0.870688 V\n0.608464 0.934050 0.128085 V\n0.890503 0.316510 0.374155 Cr\n0.109497 0.683490 0.625845 Cr\n0.165414 0.657955 0.444646 O\n0.382914 0.024644 0.684695 O\n0.664026 0.390883 0.943803 O\n0.883912 0.774279 0.182209 O\n0.158664 0.139970 0.442043 O\n0.370581 0.500887 0.675482 O\n0.670784 0.910642 0.945590 O\n0.871440 0.255037 0.178777 O\n0.629419 0.499113 0.324518 O\n0.841336 0.860030 0.557957 O\n0.116088 0.225721 0.817791 O\n0.335974 0.609117 0.056197 O\n0.617086 0.975356 0.315305 O\n0.834586 0.342045 0.555354 O\n0.128560 0.744963 0.821223 O\n0.329216 0.089358 0.054410 O\n",
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"nelements": 4,
"elements": [
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"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.8101134769514426,
"density_atomic": 0.09265433916449853,
"volume": 302.19847502542535,
"volume_molar": 6.499577693073058,
"formula_full": "Li4 V6 Cr2 O16",
"formula_reduced": "Li2V3CrO8",
"formula_anonymous": "AB2C3D8",
"energy": -228.58949883,
"energy_per_atom": -8.1639106725,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.39949883,
"band_gap": 0.9900000000000002,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.455000Z",
"spacegroup": 2
},
{
"id": "mp-1099304",
"created_at": "2022-09-04T14:43:58.965000Z",
"structure_string": "Ce1 Mg6 Cu1\n1.0\n3.172296 -5.932561 0.000000\n3.172296 5.932561 0.000000\n0.000000 0.000000 4.939251\nCe Mg Cu\n1 6 1\ndirect\n0.310440 0.689560 0.500000 Ce\n0.177994 0.311113 0.000000 Mg\n0.688887 0.822006 0.000000 Mg\n0.680829 0.319171 0.000000 Mg\n0.319794 0.172281 0.500000 Mg\n0.827719 0.680206 0.500000 Mg\n0.840836 0.159164 0.500000 Mg\n0.153501 0.846499 0.000000 Cu\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Mg",
"Cu"
],
"chemical_system": "Ce-Cu-Mg",
"density": 3.121614923977072,
"density_atomic": 0.04303115259222663,
"volume": 185.9118224373372,
"volume_molar": 13.994839545822137,
"formula_full": "Ce1 Mg6 Cu1",
"formula_reduced": "CeMg6Cu",
"formula_anonymous": "ABC6",
"energy": -18.91148432,
"energy_per_atom": -2.36393554,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -18.91148432,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.054000Z",
"spacegroup": 38
},
{
"id": "mp-1218300",
"created_at": "2022-09-04T14:43:58.969849Z",
"structure_string": "Sr2 Mn4 Si4 O20\n1.0\n13.529706 0.000000 0.000000\n0.000000 5.340809 0.000000\n0.000000 2.049080 5.217745\nSr Mn Si O\n2 4 4 20\ndirect\n0.750000 0.337082 0.312316 Sr\n0.250000 0.662918 0.687684 Sr\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.633430 0.987721 0.956924 Si\n0.366570 0.012279 0.043076 Si\n0.866570 0.987721 0.956924 Si\n0.133430 0.012279 0.043076 Si\n0.620980 0.098374 0.647249 O\n0.387759 0.335599 0.904817 O\n0.879020 0.098374 0.647249 O\n0.112241 0.335599 0.904817 O\n0.379020 0.901626 0.352751 O\n0.612241 0.664401 0.095183 O\n0.120980 0.901626 0.352751 O\n0.887759 0.664401 0.095183 O\n0.572723 0.159257 0.103243 O\n0.427277 0.840743 0.896757 O\n0.927277 0.159257 0.103243 O\n0.072723 0.840743 0.896757 O\n0.043517 0.364394 0.348418 O\n0.956483 0.635606 0.651582 O\n0.456483 0.364394 0.348418 O\n0.543517 0.635606 0.651582 O\n0.750000 0.025153 0.036356 O\n0.250000 0.974847 0.963644 O\n0.750000 0.569279 0.663221 O\n0.250000 0.430721 0.336779 O\n",
"nsites": 30,
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"elements": [
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"O"
],
"chemical_system": "Mn-O-Si-Sr",
"density": 3.6437242937621264,
"density_atomic": 0.07956883470203889,
"volume": 377.03203914372864,
"volume_molar": 7.568466702511213,
"formula_full": "Sr2 Mn4 Si4 O20",
"formula_reduced": "SrMn2(SiO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -230.06672189,
"energy_per_atom": -7.668890729666667,
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"band_gap": 0.0,
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"total_magnetization": 15.4037933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.403000Z",
"spacegroup": 11
}
]
}