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{
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{
"id": "mp-1176754",
"created_at": "2022-09-04T14:45:03.233156Z",
"structure_string": "Li1 Cu5 P2 O8\n1.0\n6.195103 0.000000 0.000000\n0.000000 5.150496 0.000000\n0.000000 0.201489 5.688174\nLi Cu P O\n1 5 2 8\ndirect\n0.000000 0.505846 0.853542 Li\n0.739195 0.020851 0.630017 Cu\n0.703405 0.454468 0.352022 Cu\n0.500000 0.974528 0.271140 Cu\n0.296595 0.454468 0.352022 Cu\n0.260805 0.020851 0.630017 Cu\n0.000000 0.996107 0.147986 P\n0.500000 0.517019 0.824674 P\n0.000000 0.890153 0.895255 O\n0.000000 0.297073 0.149192 O\n0.802198 0.880216 0.291144 O\n0.712523 0.418987 0.703258 O\n0.500000 0.816832 0.826840 O\n0.500000 0.395988 0.078487 O\n0.287477 0.418987 0.703258 O\n0.197802 0.880216 0.291144 O\n",
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"formula_full": "Li1 Cu5 P2 O8",
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"updated_at": "2021-11-28T01:36:54.023000Z",
"spacegroup": 6
},
{
"id": "mp-18405",
"created_at": "2022-09-04T14:43:13.246231Z",
"structure_string": "Cr4 W4 O16\n1.0\n0.000000 6.509331 6.660727\n3.139563 0.000000 6.660727\n3.139563 6.509331 0.000000\nCr W O\n4 4 16\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.500000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.347223 0.347223 0.152777 O\n0.847223 0.847223 0.652777 O\n0.845442 0.646932 0.353068 O\n0.154558 0.353068 0.646932 O\n0.850597 0.149403 0.850597 O\n0.330280 0.865886 0.669720 O\n0.865886 0.330280 0.134114 O\n0.646932 0.845442 0.154558 O\n0.149403 0.850597 0.149403 O\n0.669720 0.134114 0.330280 O\n0.347011 0.652989 0.347011 O\n0.134114 0.669720 0.865886 O\n0.152777 0.152777 0.347223 O\n0.353068 0.154558 0.845442 O\n0.652989 0.347011 0.652989 O\n0.652777 0.652777 0.847223 O\n",
"nsites": 24,
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"elements": [
"Cr",
"W",
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],
"chemical_system": "Cr-O-W",
"density": 7.3153034347013195,
"density_atomic": 0.08815644205659376,
"volume": 272.2432920397664,
"volume_molar": 6.831197606788586,
"formula_full": "Cr4 W4 O16",
"formula_reduced": "CrWO4",
"formula_anonymous": "ABC4",
"energy": -223.5677896,
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"energy_uncorrected": -186.8277896,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.894000Z",
"spacegroup": 69
},
{
"id": "mp-770286",
"created_at": "2022-09-04T14:44:30.922372Z",
"structure_string": "Li6 Sn2 B4 O12\n1.0\n-5.014354 0.000000 0.000000\n-0.047710 -7.254236 0.000000\n0.360324 2.834546 7.484251\nLi Sn B O\n6 2 4 12\ndirect\n0.820168 0.089074 0.938971 Li\n0.680522 0.942952 0.252296 Li\n0.672358 0.239754 0.622329 Li\n0.327642 0.760246 0.377671 Li\n0.319478 0.057048 0.747704 Li\n0.179832 0.910926 0.061029 Li\n0.867400 0.448009 0.326928 Sn\n0.132600 0.551991 0.673072 Sn\n0.833664 0.866901 0.573231 B\n0.657117 0.685205 0.896865 B\n0.342883 0.314795 0.103135 B\n0.166336 0.133099 0.426769 B\n0.895413 0.168160 0.392726 O\n0.776955 0.517635 0.776045 O\n0.796048 0.840959 0.010249 O\n0.716204 0.741410 0.406357 O\n0.692267 0.008937 0.690591 O\n0.626357 0.315711 0.108780 O\n0.373643 0.684289 0.891220 O\n0.307733 0.991063 0.309409 O\n0.283796 0.258590 0.593643 O\n0.203952 0.159041 0.989751 O\n0.223045 0.482365 0.223955 O\n0.104587 0.831840 0.607274 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Sn",
"B",
"O"
],
"chemical_system": "B-Li-O-Sn",
"density": 3.136988821919251,
"density_atomic": 0.08815688308757923,
"volume": 272.24193006185646,
"volume_molar": 6.831163431694064,
"formula_full": "Li6 Sn2 B4 O12",
"formula_reduced": "Li3Sn(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -164.55883782,
"energy_per_atom": -6.856618242500001,
"energy_above_hull": null,
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"energy_uncorrected": -156.31483782,
"band_gap": 1.5029,
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"total_magnetization": 9.33e-05,
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"updated_at": "2021-11-28T01:36:44.281000Z",
"spacegroup": 2
},
{
"id": "mp-989178",
"created_at": "2022-09-04T14:40:09.998618Z",
"structure_string": "Sc2 O2 F2\n1.0\n3.627520 0.000000 0.000000\n0.000000 3.627520 0.000000\n0.000000 0.000000 5.172196\nSc O F\n2 2 2\ndirect\n0.500000 0.000000 0.705854 Sc\n0.000000 0.500000 0.294146 Sc\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
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"elements": [
"Sc",
"O",
"F"
],
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"density": 3.901423870148798,
"density_atomic": 0.08815696804010191,
"volume": 68.06041692893348,
"volume_molar": 6.831156848838739,
"formula_full": "Sc2 O2 F2",
"formula_reduced": "ScOF",
"formula_anonymous": "ABC",
"energy": -50.64037504,
"energy_per_atom": -8.440062506666667,
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"energy_uncorrected": -48.34237503999999,
"band_gap": 4.333399999999999,
"is_gap_direct": false,
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"total_magnetization": 1.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.029000Z",
"spacegroup": 129
},
{
"id": "mp-1277413",
"created_at": "2022-09-04T14:42:46.602297Z",
"structure_string": "Co4 Pt4 O8\n1.0\n1.495074 -2.499028 0.009371\n4.370871 2.529350 24.091068\n-2.846212 -0.011626 0.656399\nCo Pt O\n4 4 8\ndirect\n0.372955 0.875203 0.746801 Co\n0.628536 0.124868 0.253555 Co\n0.876183 0.375030 0.753055 Co\n0.120780 0.624908 0.244931 Co\n0.012225 0.000031 0.011626 Pt\n0.252820 0.249940 0.503891 Pt\n0.499331 0.500033 0.999383 Pt\n0.736627 0.749989 0.486220 Pt\n0.768085 0.669040 0.540998 O\n0.036220 0.919334 0.058231 O\n0.277334 0.168992 0.550958 O\n0.524097 0.419212 0.048717 O\n0.981063 0.080807 0.957807 O\n0.228455 0.330838 0.457174 O\n0.473925 0.580828 0.949681 O\n0.711366 0.830948 0.436970 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Co",
"Pt",
"O"
],
"chemical_system": "Co-O-Pt",
"density": 10.46748546193382,
"density_atomic": 0.08815824566287378,
"volume": 181.49181485740596,
"volume_molar": 6.831057849119738,
"formula_full": "Co4 Pt4 O8",
"formula_reduced": "CoPtO2",
"formula_anonymous": "ABC2",
"energy": -108.18574567,
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"updated_at": "2021-11-28T01:35:57.898000Z",
"spacegroup": 166
},
{
"id": "mp-1290926",
"created_at": "2022-09-04T14:47:07.115859Z",
"structure_string": "Na6 Co10 O20\n1.0\n4.282757 2.473460 0.035017\n-1.362809 -0.783581 11.171380\n1.549705 -7.631557 -0.019588\nNa Co O\n6 10 20\ndirect\n0.812084 0.251380 0.799972 Na\n0.317874 0.750764 0.800211 Na\n0.018769 0.249114 0.194929 Na\n0.505355 0.744194 0.193507 Na\n0.622781 0.248718 0.404508 Na\n0.111146 0.744424 0.406847 Na\n0.908957 0.507388 0.799938 Co\n0.397673 0.015286 0.800181 Co\n0.496110 0.498095 0.996048 Co\n0.994627 0.990325 0.998478 Co\n0.299964 0.498067 0.603828 Co\n0.797498 0.990137 0.602401 Co\n0.604944 0.002961 0.204691 Co\n0.098601 0.502147 0.195837 Co\n0.199457 0.002695 0.394206 Co\n0.702706 0.502004 0.404140 Co\n0.088275 0.094326 0.799846 O\n0.588862 0.585717 0.799992 O\n0.209626 0.416045 0.799879 O\n0.683814 0.907636 0.801183 O\n0.305988 0.092843 0.213979 O\n0.786497 0.586871 0.200098 O\n0.892820 0.092388 0.384705 O\n0.386463 0.586970 0.400101 O\n0.707804 0.094789 0.018450 O\n0.211560 0.594983 0.988073 O\n0.491086 0.094588 0.582044 O\n0.023447 0.594910 0.611952 O\n0.811185 0.416098 0.995443 O\n0.325155 0.910832 0.018388 O\n0.615524 0.416043 0.604297 O\n0.106351 0.910285 0.582770 O\n0.004465 0.407555 0.416079 O\n0.487003 0.908164 0.382260 O\n0.388249 0.407744 0.183738 O\n0.905281 0.907518 0.217000 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 4.258589977573013,
"density_atomic": 0.08815872687048337,
"volume": 408.35435444625557,
"volume_molar": 6.831020562317454,
"formula_full": "Na6 Co10 O20",
"formula_reduced": "Na3(CoO2)5",
"formula_anonymous": "A3B5C10",
"energy": -228.51275583,
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"energy_above_hull": null,
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"energy_uncorrected": -198.39275583,
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"updated_at": "2021-11-28T01:37:50.392000Z",
"spacegroup": 8
},
{
"id": "mp-1177564",
"created_at": "2022-09-04T14:42:08.227420Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.569279 0.000000 0.000000\n-0.105954 8.725068 0.000000\n-0.293601 -0.053177 12.136968\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.935224 0.486606 0.654497 Li\n0.919212 0.914381 0.308160 Li\n0.818910 0.220611 0.822255 Li\n0.680528 0.719473 0.677362 Li\n0.579097 0.414361 0.190783 Li\n0.565146 0.987464 0.845955 Li\n0.434985 0.014565 0.153223 Li\n0.420449 0.584695 0.808248 Li\n0.318774 0.280397 0.322243 Li\n0.180623 0.779214 0.177189 Li\n0.081531 0.084750 0.691721 Li\n0.064556 0.512577 0.345352 Li\n0.746128 0.472800 0.393443 Mn\n0.254087 0.527463 0.605532 Mn\n0.246477 0.463364 0.109899 Mn\n0.247538 0.029517 0.894338 Mn\n0.756358 0.973061 0.104383 V\n0.754919 0.535193 0.891610 V\n0.744694 0.036332 0.609238 V\n0.254883 0.963813 0.390262 V\n0.956534 0.751118 0.510001 P\n0.885576 0.618242 0.152277 P\n0.885281 0.890406 0.853020 P\n0.614963 0.118483 0.348581 P\n0.615886 0.389516 0.646742 P\n0.542665 0.251231 0.990929 P\n0.456965 0.749872 0.009192 P\n0.381889 0.611158 0.351449 P\n0.385165 0.880828 0.649294 P\n0.116403 0.109844 0.148237 P\n0.115769 0.381488 0.852037 P\n0.044174 0.248587 0.490152 P\n0.948629 0.108955 0.103275 O\n0.951689 0.130082 0.556613 O\n0.949999 0.331629 0.399651 O\n0.943685 0.419023 0.813695 O\n0.896606 0.638434 0.416303 O\n0.873621 0.796043 0.169199 O\n0.861132 0.579924 0.029943 O\n0.871513 0.006827 0.754140 O\n0.826146 0.730495 0.812302 O\n0.813096 0.824078 0.564805 O\n0.768219 0.527508 0.221661 O\n0.764724 0.950789 0.937203 O\n0.738401 0.451945 0.564518 O\n0.729330 0.030564 0.276216 O\n0.687569 0.322025 0.933688 O\n0.673541 0.230141 0.687687 O\n0.640790 0.079588 0.469969 O\n0.628126 0.505611 0.747077 O\n0.622818 0.297822 0.332958 O\n0.600645 0.138905 0.081754 O\n0.554125 0.836280 0.099187 O\n0.557904 0.919348 0.688191 O\n0.548343 0.612732 0.396360 O\n0.548453 0.631919 0.943395 O\n0.454486 0.372369 0.054417 O\n0.448832 0.386138 0.601683 O\n0.442070 0.079832 0.311034 O\n0.446397 0.166647 0.898506 O\n0.397771 0.862526 0.916691 O\n0.377560 0.701165 0.665997 O\n0.370982 0.493613 0.250224 O\n0.362087 0.918110 0.527288 O\n0.325542 0.770448 0.310508 O\n0.312509 0.677550 0.064892 O\n0.270063 0.969032 0.719079 O\n0.259978 0.547879 0.433176 O\n0.237706 0.048547 0.067188 O\n0.230666 0.470724 0.780771 O\n0.188200 0.175574 0.436279 O\n0.171847 0.271377 0.189445 O\n0.125622 0.994717 0.248393 O\n0.137290 0.418327 0.974962 O\n0.123577 0.202131 0.834062 O\n0.103545 0.361641 0.584070 O\n0.055963 0.582910 0.191628 O\n0.051161 0.667389 0.600536 O\n0.048652 0.870140 0.444206 O\n0.053002 0.889142 0.897574 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.012858201690921,
"density_atomic": 0.08815900437595937,
"volume": 907.4512645223986,
"volume_molar": 6.830999059742348,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.44905296,
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"updated_at": "2021-11-28T01:35:40.936000Z",
"spacegroup": 1
},
{
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