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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:44:08.463437Z",
"structure_string": "Li2 Ti4 V2 O12\n1.0\n-0.000306 1.567504 -2.561646\n-5.875215 1.332980 2.575674\n6.944733 8.373137 5.125635\nLi Ti V O\n2 4 2 12\ndirect\n0.333372 0.666837 0.083352 Li\n0.333377 0.666849 0.583382 Li\n0.015374 0.030847 0.483894 Ti\n0.015350 0.030798 0.983895 Ti\n0.651226 0.302516 0.182754 Ti\n0.651237 0.302536 0.682759 Ti\n0.333318 0.666798 0.833415 V\n0.333221 0.666811 0.333497 V\n0.814497 0.628944 0.215429 O\n0.814537 0.628972 0.715404 O\n0.852359 0.704371 0.451249 O\n0.852371 0.704328 0.951228 O\n0.161268 0.322575 0.064005 O\n0.161292 0.322625 0.564027 O\n0.505305 0.010502 0.102562 O\n0.505321 0.010538 0.602582 O\n0.164812 0.329447 0.282944 O\n0.164854 0.329518 0.782949 O\n0.501808 0.003808 0.383686 O\n0.501771 0.003717 0.883656 O\n",
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{
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"structure_string": "Li8 V4 P8 O32\n1.0\n-0.000221 7.814068 0.000047\n-7.778245 0.000253 5.189489\n7.699159 -0.000187 5.177634\nLi V P O\n8 4 8 32\ndirect\n0.353364 0.970738 0.045551 Li\n0.353364 0.470754 0.545556 Li\n0.853235 0.029307 0.454545 Li\n0.853323 0.529270 0.954404 Li\n0.146618 0.970738 0.545580 Li\n0.146669 0.470808 0.045585 Li\n0.646732 0.029221 0.954382 Li\n0.646761 0.529324 0.454512 Li\n0.000006 0.500065 0.500147 V\n0.499815 0.999992 0.499953 V\n0.999908 0.999966 0.000066 V\n0.500019 0.499893 0.999942 V\n0.193760 0.153361 0.353453 P\n0.193904 0.653416 0.853522 P\n0.693849 0.846590 0.146518 P\n0.693806 0.346587 0.646502 P\n0.306106 0.153364 0.853497 P\n0.306193 0.653321 0.353465 P\n0.806138 0.846642 0.646506 P\n0.806186 0.346636 0.146530 P\n0.831790 0.907485 0.827102 O\n0.831810 0.407501 0.327160 O\n0.331705 0.092504 0.672829 O\n0.331783 0.592476 0.172841 O\n0.668191 0.907533 0.327129 O\n0.668243 0.407490 0.827131 O\n0.168226 0.092480 0.172798 O\n0.168268 0.592488 0.672858 O\n0.176198 0.333510 0.419270 O\n0.176240 0.833524 0.919259 O\n0.676015 0.166462 0.580737 O\n0.676232 0.666496 0.080712 O\n0.323734 0.833498 0.419265 O\n0.323825 0.333512 0.919281 O\n0.823933 0.666475 0.580755 O\n0.823859 0.166496 0.080699 O\n0.566800 0.916625 0.072131 O\n0.566764 0.416623 0.572191 O\n0.066672 0.083447 0.427840 O\n0.066721 0.583428 0.927795 O\n0.933251 0.916602 0.572185 O\n0.933287 0.416609 0.072152 O\n0.433325 0.083398 0.927779 O\n0.433305 0.583465 0.427887 O\n0.381919 0.110784 0.385729 O\n0.381981 0.610735 0.885778 O\n0.882005 0.889270 0.114252 O\n0.881978 0.389149 0.614228 O\n0.118049 0.110774 0.885799 O\n0.118070 0.610753 0.385782 O\n0.618011 0.889193 0.614193 O\n0.618057 0.389220 0.114238 O\n",
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{
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"energy": -117.77786021,
"energy_per_atom": -9.814821684166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.28186021,
"band_gap": 2.7863,
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"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.648000Z",
"spacegroup": 141
},
{
"id": "mp-1440576",
"created_at": "2022-09-04T14:39:10.148397Z",
"structure_string": "Dy2 Nb2 O8\n1.0\n-2.626351 2.626351 5.561705\n2.626351 -2.626351 5.561705\n2.626351 2.626351 -5.561705\nDy Nb O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Dy\n0.750000 0.250000 0.500000 Dy\n0.493619 0.493619 0.000000 Nb\n0.243619 0.743619 0.500000 Nb\n0.986721 0.406713 0.076534 O\n0.330179 0.910187 0.923466 O\n0.763279 0.843287 0.423466 O\n0.419821 0.339813 0.576534 O\n0.660187 0.236721 0.080008 O\n0.156713 0.580179 0.919992 O\n0.089813 0.013279 0.419992 O\n0.593287 0.669821 0.580008 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Dy",
"Nb",
"O"
],
"chemical_system": "Dy-Nb-O",
"density": 6.912671854956242,
"density_atomic": 0.07820018326501052,
"volume": 153.45232579997312,
"volume_molar": 7.700929215973482,
"formula_full": "Dy2 Nb2 O8",
"formula_reduced": "DyNbO4",
"formula_anonymous": "ABC4",
"energy": -111.68335808999998,
"energy_per_atom": -9.3069465075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -106.18735809,
"band_gap": 3.6435,
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"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.793000Z",
"spacegroup": 80
},
{
"id": "mp-831245",
"created_at": "2022-09-04T14:46:05.211594Z",
"structure_string": "Li8 Mn4 Si4 O16\n1.0\n6.379474 -0.000293 -0.010840\n-0.004941 5.512384 5.075502\n-0.005842 -5.511913 5.075049\nLi Mn Si O\n8 4 4 16\ndirect\n0.250749 0.407668 0.091581 Li\n0.250767 0.907623 0.591581 Li\n0.750709 0.841160 0.158083 Li\n0.750696 0.341173 0.658105 Li\n0.498360 0.575025 0.423776 Li\n0.498403 0.075024 0.923765 Li\n0.998338 0.673349 0.825446 Li\n0.998325 0.173371 0.325434 Li\n0.244285 0.331749 0.665366 Mn\n0.744370 0.914922 0.582239 Mn\n0.244472 0.832382 0.165410 Mn\n0.744233 0.415093 0.082497 Mn\n0.999021 0.087527 0.917146 Si\n0.999148 0.587515 0.417128 Si\n0.499023 0.666696 0.837911 Si\n0.499092 0.166761 0.337938 Si\n0.993130 0.891476 0.003633 O\n0.993123 0.391465 0.503622 O\n0.493150 0.253181 0.141889 O\n0.493184 0.753216 0.641875 O\n0.213710 0.599396 0.293628 O\n0.213708 0.099238 0.793695 O\n0.713677 0.543250 0.849740 O\n0.713661 0.043260 0.349682 O\n0.285257 0.544000 0.864821 O\n0.285266 0.044099 0.364914 O\n0.785244 0.614522 0.294501 O\n0.785260 0.114470 0.794440 O\n0.504646 0.828296 0.002185 O\n0.504601 0.328272 0.502195 O\n0.004632 0.251798 0.078729 O\n0.004654 0.751796 0.578718 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.9941875917043212,
"density_atomic": 0.08965104638729146,
"volume": 356.93950365911377,
"volume_molar": 6.71731229324912,
"formula_full": "Li8 Mn4 Si4 O16",
"formula_reduced": "Li2MnSiO4",
"formula_anonymous": "ABC2D4",
"energy": -238.69995595,
"energy_per_atom": -7.4593736234375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.03595595,
"band_gap": 2.8158000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.138000Z",
"spacegroup": 7
}
]
}