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{
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"results": [
{
"id": "mp-755872",
"created_at": "2022-09-04T14:39:59.423016Z",
"structure_string": "Co8 Te2 O16\n1.0\n-0.183175 -3.242640 5.097139\n8.735057 2.612866 4.714036\n-1.935735 2.608950 5.097203\nCo Te O\n8 2 16\ndirect\n0.499999 0.500000 0.499999 Co\n0.999998 0.000002 0.000000 Co\n0.251324 0.251878 0.251313 Co\n0.748681 0.748119 0.748689 Co\n0.000004 0.000002 0.500000 Co\n0.500023 0.499996 0.999994 Co\n0.500002 0.000001 0.000005 Co\n0.999997 0.499997 0.500021 Co\n0.999961 0.499976 0.999952 Te\n0.499989 0.000008 0.499998 Te\n0.369070 0.894362 0.368919 O\n0.878569 0.388444 0.878371 O\n0.121446 0.611580 0.121642 O\n0.630936 0.105640 0.631087 O\n0.847236 0.899627 0.847139 O\n0.344289 0.407987 0.344217 O\n0.655705 0.592017 0.655776 O\n0.152766 0.100372 0.152861 O\n0.890095 0.393493 0.348437 O\n0.385391 0.889496 0.838426 O\n0.348602 0.393456 0.889972 O\n0.838541 0.889476 0.385274 O\n0.614608 0.110503 0.161585 O\n0.109907 0.606505 0.651564 O\n0.161462 0.110522 0.614728 O\n0.651402 0.606542 0.110031 O\n",
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],
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"volume": 315.7199498832713,
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"formula_full": "Co8 Te2 O16",
"formula_reduced": "Co4TeO8",
"formula_anonymous": "AB4C8",
"energy": -175.86294348,
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"updated_at": "2021-11-28T01:34:41.056000Z",
"spacegroup": 12
},
{
"id": "mp-759959",
"created_at": "2022-09-04T14:40:02.348475Z",
"structure_string": "Li10 Mn5 Fe3 O16\n1.0\n5.967911 0.000000 0.000000\n-2.912045 5.280472 0.000000\n-0.081933 -0.228417 10.018969\nLi Mn Fe O\n10 5 3 16\ndirect\n0.205821 0.394645 0.066364 Li\n0.687355 0.341255 0.775878 Li\n0.818468 0.186786 0.563935 Li\n0.403554 0.185577 0.564134 Li\n0.350036 0.673366 0.273794 Li\n0.213318 0.812263 0.058098 Li\n0.804141 0.602736 0.554671 Li\n0.617689 0.791019 0.056420 Li\n0.019327 0.995827 0.479516 Li\n0.016456 0.013770 0.984586 Li\n0.345697 0.659738 0.523251 Mn\n0.844348 0.167125 0.286381 Mn\n0.681911 0.333309 0.026620 Mn\n0.681755 0.836640 0.784698 Mn\n0.845635 0.662148 0.284634 Mn\n0.187523 0.342149 0.786362 Fe\n0.349411 0.166880 0.286296 Fe\n0.184224 0.834995 0.785099 Fe\n0.332320 0.161192 0.902944 O\n0.166179 0.310011 0.396698 O\n0.025257 0.508108 0.668397 O\n0.524468 0.016460 0.173722 O\n0.849527 0.160578 0.895689 O\n0.327804 0.660123 0.909546 O\n0.179903 0.843136 0.390134 O\n0.511379 0.507782 0.674122 O\n0.666951 0.299653 0.405528 O\n0.516053 0.486871 0.176274 O\n0.510554 0.980198 0.672281 O\n0.849483 0.694441 0.900562 O\n0.003269 0.517503 0.164217 O\n0.692369 0.804356 0.408049 O\n0.040989 0.015735 0.665926 O\n0.026094 0.032790 0.170912 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.0372016927950405,
"density_atomic": 0.10768638604051466,
"volume": 315.7316467766709,
"volume_molar": 5.592295350810919,
"formula_full": "Li10 Mn5 Fe3 O16",
"formula_reduced": "Li10Mn5Fe3O16",
"formula_anonymous": "A3B5C10D16",
"energy": -237.06108981,
"energy_per_atom": -6.972384994411764,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -210.96108981,
"band_gap": 0.2826999999999997,
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"is_magnetic": true,
"total_magnetization": 36.9995095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.703000Z",
"spacegroup": 1
},
{
"id": "mp-1102696",
"created_at": "2022-09-04T14:40:08.865531Z",
"structure_string": "Ni1 N6 O4\n1.0\n0.035897 0.000000 5.676729\n-4.627276 3.227904 2.124031\n-4.627276 -3.227904 2.124031\nNi N O\n1 6 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.005569 0.208722 0.208722 N\n0.994431 0.791278 0.791278 N\n0.757797 0.259764 0.856646 N\n0.757797 0.856646 0.259764 N\n0.242203 0.740236 0.143354 N\n0.242203 0.143354 0.740236 N\n0.793546 0.307406 0.307406 O\n0.206454 0.692594 0.692594 O\n0.220631 0.206165 0.206165 O\n0.779369 0.793835 0.793835 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"N",
"O"
],
"chemical_system": "N-Ni-O",
"density": 2.018469399862232,
"density_atomic": 0.0646784691179471,
"volume": 170.0720525703924,
"volume_molar": 9.31088945382748,
"formula_full": "Ni1 N6 O4",
"formula_reduced": "Ni(N3O2)2",
"formula_anonymous": "AB4C6",
"energy": -59.72318057,
"energy_per_atom": -5.429380051818182,
"energy_above_hull": null,
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"energy_uncorrected": -54.43418057,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.9993232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.555000Z",
"spacegroup": 12
},
{
"id": "mp-755106",
"created_at": "2022-09-04T14:40:07.326878Z",
"structure_string": "Li3 Fe2 Cu2 O8\n1.0\n5.995686 -0.547340 -0.000150\n-0.416016 6.112269 -0.055800\n3.202744 -3.370940 3.971169\nLi Fe Cu O\n3 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.251186 0.733475 0.015935 O\n0.221793 0.258253 0.519910 O\n0.210958 0.815381 0.518694 O\n0.210454 0.269691 0.973281 O\n0.789546 0.730309 0.026719 O\n0.789042 0.184619 0.481306 O\n0.778207 0.741747 0.480090 O\n0.748814 0.266525 0.984065 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Li-O",
"density": 4.482041263450511,
"density_atomic": 0.10445615117054208,
"volume": 143.60092566985355,
"volume_molar": 5.765233251001035,
"formula_full": "Li3 Fe2 Cu2 O8",
"formula_reduced": "Li3Fe2(CuO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -91.74638332,
"energy_per_atom": -6.116425554666667,
"energy_above_hull": null,
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"energy_uncorrected": -81.73838332,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.795000Z",
"spacegroup": 12
},
{
"id": "mp-8124",
"created_at": "2022-09-04T14:39:59.443045Z",
"structure_string": "Yb2 Cu2 Si2\n1.0\n2.041356 -3.535732 0.000000\n2.041356 3.535732 0.000000\n0.000000 0.000000 8.067080\nYb Cu Si\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.750000 Si\n",
"nsites": 6,
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"elements": [
"Yb",
"Cu",
"Si"
],
"chemical_system": "Cu-Si-Yb",
"density": 7.548172621866355,
"density_atomic": 0.051523671447850784,
"volume": 116.45132870767654,
"volume_molar": 11.688104886110949,
"formula_full": "Yb2 Cu2 Si2",
"formula_reduced": "YbCuSi",
"formula_anonymous": "ABC",
"energy": -24.63360259,
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"energy_above_hull": null,
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"energy_uncorrected": -24.77560259,
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"updated_at": "2021-11-28T01:34:50.757000Z",
"spacegroup": 194
},
{
"id": "mp-807569",
"created_at": "2022-09-04T14:39:59.444502Z",
"structure_string": "Li8 Co2 O6 F2\n1.0\n5.225015 0.000000 0.000000\n-2.144947 -4.898018 0.000000\n0.957346 2.475241 -7.290837\nLi Co O F\n8 2 6 2\ndirect\n0.739790 0.764854 0.993821 Li\n0.283746 0.034631 0.780708 Li\n0.243165 0.928066 0.583363 Li\n0.754144 0.368772 0.558031 Li\n0.244797 0.625763 0.427078 Li\n0.770451 0.065085 0.421684 Li\n0.726324 0.971453 0.214314 Li\n0.247129 0.252345 0.000286 Li\n0.740707 0.614168 0.794126 Co\n0.304912 0.360160 0.242492 Co\n0.834451 0.176274 0.985472 O\n0.501507 0.781862 0.801135 O\n0.983849 0.081846 0.606988 O\n0.459996 0.463399 0.375565 O\n0.011532 0.902925 0.398172 O\n0.501056 0.233209 0.192843 O\n0.506572 0.561602 0.621302 F\n0.145872 0.813590 0.002616 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 2.7355844678175014,
"density_atomic": 0.09646887143286043,
"volume": 186.58868640883276,
"volume_molar": 6.24257407654161,
"formula_full": "Li8 Co2 O6 F2",
"formula_reduced": "Li4CoO3F",
"formula_anonymous": "ABC3D4",
"energy": -41.32764858,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:41.690000Z",
"spacegroup": 1
},
{
"id": "mp-1227483",
"created_at": "2022-09-04T14:39:59.449497Z",
"structure_string": "Ca8 Mn4 Sb4 O24\n1.0\n5.555733 0.000022 -0.035199\n0.000045 11.421879 -0.000032\n-0.050165 -0.000022 7.642586\nCa Mn Sb O\n8 4 4 24\ndirect\n0.509896 0.275692 0.248986 Ca\n0.509841 0.775668 0.248909 Ca\n0.990027 0.025793 0.251109 Ca\n0.989942 0.525772 0.251021 Ca\n0.489982 0.224225 0.750989 Ca\n0.489963 0.724205 0.751090 Ca\n0.009840 0.474315 0.748986 Ca\n0.009921 0.974321 0.748960 Ca\n0.000245 0.750190 0.000091 Mn\n0.500016 0.499948 0.500038 Mn\n0.000056 0.250008 0.999771 Mn\n0.500316 0.999854 0.499977 Mn\n0.000015 0.250013 0.499912 Sb\n0.999979 0.750023 0.500008 Sb\n0.500007 0.999958 0.000083 Sb\n0.499986 0.499965 0.999968 Sb\n0.791419 0.402614 0.048879 O\n0.791511 0.902607 0.048917 O\n0.708614 0.152536 0.451150 O\n0.708598 0.652577 0.451115 O\n0.208628 0.097420 0.951108 O\n0.208643 0.597469 0.951123 O\n0.291412 0.347411 0.548883 O\n0.291450 0.847368 0.548949 O\n0.193620 0.104876 0.548033 O\n0.193546 0.604903 0.547999 O\n0.306484 0.354851 0.951961 O\n0.306502 0.854847 0.951954 O\n0.806480 0.395177 0.451995 O\n0.806565 0.895145 0.451999 O\n0.693563 0.145117 0.047984 O\n0.693540 0.645113 0.047979 O\n0.405372 0.483544 0.256255 O\n0.405471 0.983463 0.256377 O\n0.094441 0.233324 0.243661 O\n0.094415 0.733371 0.243744 O\n0.594503 0.016642 0.743781 O\n0.594388 0.516674 0.743700 O\n0.905405 0.266487 0.756256 O\n0.905400 0.766513 0.756300 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.832797118682343,
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"volume": 484.9547243145564,
"volume_molar": 7.301164030123133,
"formula_full": "Ca8 Mn4 Sb4 O24",
"formula_reduced": "Ca2MnSbO6",
"formula_anonymous": "ABC2D6",
"energy": -292.02173828,
"energy_per_atom": -7.300543457000001,
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"updated_at": "2021-11-28T01:34:42.226000Z",
"spacegroup": 14
},
{
"id": "mp-770383",
"created_at": "2022-09-04T14:40:02.010528Z",
"structure_string": "Li4 Cr4 S6 O24\n1.0\n4.331736 6.865846 0.000000\n-4.331736 6.865846 0.000000\n0.000000 4.554402 8.078926\nLi Cr S O\n4 4 6 24\ndirect\n0.672695 0.863268 0.049887 Li\n0.863268 0.672695 0.549887 Li\n0.136732 0.327305 0.450113 Li\n0.327305 0.136732 0.950113 Li\n0.366518 0.867953 0.480125 Cr\n0.867953 0.366518 0.980125 Cr\n0.132047 0.633482 0.019875 Cr\n0.633482 0.132047 0.519875 Cr\n0.755147 0.545322 0.324172 S\n0.545322 0.755147 0.824172 S\n0.053580 0.946420 0.250000 S\n0.946420 0.053580 0.750000 S\n0.454678 0.244853 0.175828 S\n0.244853 0.454678 0.675828 S\n0.865456 0.957691 0.384849 O\n0.957691 0.865456 0.884849 O\n0.870251 0.503305 0.430868 O\n0.610569 0.739618 0.314927 O\n0.874482 0.559841 0.146039 O\n0.503305 0.870251 0.930868 O\n0.204670 0.909883 0.316287 O\n0.663373 0.400245 0.378464 O\n0.739618 0.610569 0.814927 O\n0.559841 0.874482 0.646039 O\n0.909883 0.204670 0.816287 O\n0.599755 0.336627 0.121536 O\n0.400245 0.663373 0.878464 O\n0.090117 0.795330 0.183713 O\n0.440159 0.125518 0.353961 O\n0.260382 0.389431 0.185073 O\n0.336627 0.599755 0.621536 O\n0.795330 0.090117 0.683713 O\n0.496695 0.129749 0.069132 O\n0.125518 0.440159 0.853961 O\n0.389431 0.260382 0.685073 O\n0.129749 0.496695 0.569132 O\n0.042309 0.134544 0.115151 O\n0.134544 0.042309 0.615151 O\n",
"nsites": 38,
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"elements": [
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"S",
"O"
],
"chemical_system": "Cr-Li-O-S",
"density": 2.806285021040882,
"density_atomic": 0.07907586154068383,
"volume": 480.55119804732493,
"volume_molar": 7.615649886914811,
"formula_full": "Li4 Cr4 S6 O24",
"formula_reduced": "Li2Cr2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -269.00599283,
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"updated_at": "2021-11-28T01:34:45.500000Z",
"spacegroup": 15
},
{
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{
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