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{
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"results": [
{
"id": "mp-1518323",
"created_at": "2022-09-04T14:40:55.605744Z",
"structure_string": "Sm1 Ti4 Zn1 O12\n1.0\n0.000000 -3.750789 -3.767649\n0.000000 -3.750789 3.767649\n-7.865473 0.000000 0.000000\nSm Ti Zn O\n1 4 1 12\ndirect\n0.532615 0.467385 0.500000 Sm\n0.495283 0.987082 0.233330 Ti\n0.495283 0.987082 0.766670 Ti\n0.012918 0.504717 0.766670 Ti\n0.012918 0.504717 0.233330 Ti\n0.983406 0.016594 -0.000000 Zn\n0.293502 0.299810 0.269440 O\n0.700190 0.706498 0.269440 O\n0.700190 0.706498 0.730560 O\n0.293502 0.299810 0.730560 O\n0.179528 0.820472 0.179317 O\n0.767867 0.232133 0.292529 O\n0.767867 0.232133 0.707471 O\n0.179528 0.820472 0.820683 O\n0.599475 0.012392 -0.000000 O\n0.452665 0.949445 0.500000 O\n0.987608 0.400525 0.000000 O\n0.050556 0.547335 0.500000 O\n",
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"density": 4.476046503999946,
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"volume": 222.30432411318765,
"volume_molar": 7.437488507590434,
"formula_full": "Sm1 Ti4 Zn1 O12",
"formula_reduced": "SmTi4ZnO12",
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"spacegroup": 38
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{
"id": "mp-1176226",
"created_at": "2022-09-04T14:40:55.614021Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.962598 0.000000 0.000000\n-1.691934 7.570434 0.000000\n-1.523336 -1.481566 7.524449\nLi Mn Co O\n9 2 5 16\ndirect\n0.477968 0.738740 0.737147 Li\n0.000173 0.383862 0.140716 Li\n0.515163 0.993284 0.499611 Li\n0.997656 0.855463 0.615057 Li\n0.502735 0.505465 0.006631 Li\n0.015605 0.134218 0.386708 Li\n0.989286 0.620448 0.864322 Li\n0.512636 0.259885 0.259513 Li\n0.997056 0.496356 0.498120 Li\n0.996999 0.999643 0.994032 Mn\n0.999723 0.255008 0.750129 Mn\n0.500845 0.616831 0.382854 Co\n0.501152 0.877702 0.121953 Co\n0.497173 0.126112 0.872468 Co\n0.999439 0.748285 0.258663 Co\n0.490302 0.376428 0.622589 Co\n0.751027 0.772576 0.004249 O\n0.264597 0.372882 0.381516 O\n0.759573 0.017447 0.768729 O\n0.239907 0.896531 0.872108 O\n0.740324 0.511513 0.250704 O\n0.265387 0.144191 0.648082 O\n0.254111 0.651602 0.131162 O\n0.761024 0.249727 0.531021 O\n0.264803 0.748517 0.487383 O\n0.753663 0.353624 0.872129 O\n0.246333 0.995558 0.218808 O\n0.770752 0.873955 0.367299 O\n0.248456 0.479028 0.756158 O\n0.730884 0.108250 0.098833 O\n0.720473 0.605892 0.621047 O\n0.234774 0.230973 0.980257 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.247014053359131,
"density_atomic": 0.11319973277394296,
"volume": 282.6861796918125,
"volume_molar": 5.319924890658589,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.42814149,
"energy_per_atom": -6.4821294215625,
"energy_above_hull": null,
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"band_gap": 0.5449999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.520000Z",
"spacegroup": 1
},
{
"id": "mp-13933",
"created_at": "2022-09-04T14:40:55.628640Z",
"structure_string": "Ba2 Ho1 Re1 O6\n1.0\n0.000000 4.223855 4.223855\n4.223855 0.000000 4.223855\n4.223855 4.223855 0.000000\nBa Ho Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Re\n0.764402 0.764402 0.235598 O\n0.235598 0.235598 0.764402 O\n0.235598 0.764402 0.235598 O\n0.764402 0.235598 0.764402 O\n0.764402 0.235598 0.235598 O\n0.235598 0.764402 0.764402 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Ho",
"Re",
"O"
],
"chemical_system": "Ba-Ho-O-Re",
"density": 7.952461732009897,
"density_atomic": 0.06635031689819695,
"volume": 150.71518068773153,
"volume_molar": 9.07628032770353,
"formula_full": "Ba2 Ho1 Re1 O6",
"formula_reduced": "Ba2HoReO6",
"formula_anonymous": "ABC2D6",
"energy": -81.07559984,
"energy_per_atom": -8.107559984,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -76.95359984,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:22.818000Z",
"spacegroup": 225
},
{
"id": "mp-1175042",
"created_at": "2022-09-04T14:40:55.644056Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-3.025647 0.000000 0.000000\n-0.081391 -8.043985 0.000000\n0.622935 3.937653 8.991891\nLi Mn Co O\n7 2 3 12\ndirect\n0.000180 0.823072 0.660044 Li\n0.495851 0.338776 0.169089 Li\n0.499528 0.999844 0.499001 Li\n0.000255 0.501943 0.000648 Li\n0.999853 0.174199 0.339201 Li\n0.504460 0.661188 0.831418 Li\n0.499709 0.500077 0.499210 Li\n0.996408 0.999085 0.000780 Mn\n0.502198 0.168163 0.830353 Mn\n0.999698 0.662311 0.342262 Co\n0.005131 0.340290 0.657243 Co\n0.495956 0.829749 0.170076 Co\n0.528314 0.927023 0.836088 O\n0.003747 0.439808 0.330228 O\n0.022281 0.106259 0.671035 O\n0.527317 0.596966 0.175637 O\n0.523923 0.256620 0.512146 O\n0.992225 0.761433 0.007929 O\n0.480161 0.744387 0.487628 O\n0.972583 0.238000 0.993832 O\n0.009110 0.893607 0.327882 O\n0.476005 0.404841 0.823674 O\n0.470734 0.071508 0.165813 O\n0.994374 0.560849 0.668782 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.000641649676229,
"density_atomic": 0.10966567045546044,
"volume": 218.84697280674857,
"volume_molar": 5.491363646425551,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.31819208,
"energy_per_atom": -6.513258003333333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -139.82419208,
"band_gap": 0.0537999999999998,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.749000Z",
"spacegroup": 1
},
{
"id": "mp-772616",
"created_at": "2022-09-04T14:40:55.657686Z",
"structure_string": "Cr12 Fe8 O48\n1.0\n9.013340 0.000000 0.000000\n0.000000 9.120733 0.000000\n0.000000 0.000000 12.529122\nCr Fe O\n12 8 48\ndirect\n0.250000 0.462353 0.000000 Cr\n0.750000 0.537647 0.000000 Cr\n0.606213 0.102834 0.143787 Cr\n0.106213 0.897166 0.143787 Cr\n0.106213 0.397166 0.356213 Cr\n0.606213 0.602834 0.356213 Cr\n0.750000 0.037647 0.500000 Cr\n0.250000 0.962353 0.500000 Cr\n0.393787 0.397166 0.643787 Cr\n0.893787 0.602834 0.643787 Cr\n0.893787 0.102834 0.856213 Cr\n0.393787 0.897166 0.856213 Cr\n0.969779 0.250463 0.122985 Fe\n0.469779 0.749537 0.122985 Fe\n0.969779 0.750463 0.377015 Fe\n0.469779 0.249537 0.377015 Fe\n0.030221 0.249537 0.622985 Fe\n0.530221 0.750463 0.622985 Fe\n0.530221 0.250463 0.877015 Fe\n0.030221 0.749537 0.877015 Fe\n0.564374 0.150937 0.019846 O\n0.064374 0.849063 0.019846 O\n0.366029 0.567999 0.068340 O\n0.866029 0.432001 0.068340 O\n0.157557 0.355822 0.084948 O\n0.657557 0.644178 0.084948 O\n0.098828 0.078604 0.158826 O\n0.598828 0.921396 0.158826 O\n0.776642 0.160114 0.172736 O\n0.276642 0.839886 0.172736 O\n0.983039 0.822427 0.226861 O\n0.483039 0.177573 0.226861 O\n0.983039 0.322427 0.273139 O\n0.483039 0.677573 0.273139 O\n0.776642 0.660114 0.327264 O\n0.276642 0.339886 0.327264 O\n0.598828 0.421396 0.341174 O\n0.098828 0.578604 0.341174 O\n0.657557 0.144178 0.415052 O\n0.157557 0.855822 0.415052 O\n0.366029 0.067999 0.431660 O\n0.866029 0.932001 0.431660 O\n0.564374 0.650937 0.480154 O\n0.064374 0.349063 0.480154 O\n0.435626 0.349063 0.519846 O\n0.935626 0.650937 0.519846 O\n0.133971 0.067999 0.568340 O\n0.633971 0.932001 0.568340 O\n0.842443 0.144178 0.584948 O\n0.342443 0.855822 0.584948 O\n0.901172 0.421396 0.658826 O\n0.401172 0.578604 0.658826 O\n0.223358 0.339886 0.672736 O\n0.723358 0.660114 0.672736 O\n0.516961 0.322427 0.726861 O\n0.016961 0.677573 0.726861 O\n0.016961 0.177573 0.773139 O\n0.516961 0.822427 0.773139 O\n0.723358 0.160114 0.827264 O\n0.223358 0.839886 0.827264 O\n0.401172 0.078604 0.841174 O\n0.901172 0.921396 0.841174 O\n0.342443 0.355822 0.915052 O\n0.842443 0.644178 0.915052 O\n0.633971 0.432001 0.931660 O\n0.133971 0.567999 0.931660 O\n0.935626 0.150937 0.980154 O\n0.435626 0.849063 0.980154 O\n",
"nsites": 68,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 2.96428635271873,
"density_atomic": 0.06601958323640539,
"volume": 1029.9974138961627,
"volume_molar": 9.121749130762751,
"formula_full": "Cr12 Fe8 O48",
"formula_reduced": "Cr3(FeO6)2",
"formula_anonymous": "A2B3C12",
"energy": -532.32565251,
"energy_per_atom": -7.828318419264707,
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"updated_at": "2021-11-28T01:34:57.706000Z",
"spacegroup": 60
},
{
"id": "mp-1246557",
"created_at": "2022-09-04T14:40:55.617537Z",
"structure_string": "Sr12 Co8 N16\n1.0\n5.879176 0.000000 0.000000\n0.000000 9.743598 0.000000\n0.000000 0.000000 9.422899\nSr Co N\n12 8 16\ndirect\n0.605313 0.155969 0.417357 Sr\n0.894687 0.844031 0.417357 Sr\n0.605313 0.344031 0.082643 Sr\n0.894687 0.655969 0.082643 Sr\n0.394687 0.844031 0.582643 Sr\n0.105313 0.155969 0.582643 Sr\n0.394687 0.655969 0.917357 Sr\n0.105313 0.344031 0.917357 Sr\n0.750000 0.500000 0.400473 Sr\n0.750000 0.000000 0.099527 Sr\n0.250000 0.500000 0.599527 Sr\n0.250000 0.000000 0.900473 Sr\n0.750000 0.500000 0.732788 Co\n0.750000 0.000000 0.767212 Co\n0.250000 0.500000 0.267212 Co\n0.250000 0.000000 0.232788 Co\n0.650000 0.250000 0.750000 Co\n0.850000 0.750000 0.750000 Co\n0.350000 0.750000 0.250000 Co\n0.150000 0.250000 0.250000 Co\n0.853271 0.352686 0.627860 N\n0.646729 0.647314 0.627860 N\n0.853271 0.147314 0.872140 N\n0.646729 0.852686 0.872140 N\n0.146729 0.647314 0.372140 N\n0.353271 0.352686 0.372140 N\n0.146729 0.852686 0.127860 N\n0.353271 0.147314 0.127860 N\n0.503557 0.406750 0.827408 N\n0.996443 0.593250 0.827408 N\n0.503557 0.093250 0.672592 N\n0.996443 0.906750 0.672592 N\n0.496443 0.593250 0.172592 N\n0.003557 0.406750 0.172592 N\n0.496443 0.906750 0.327408 N\n0.003557 0.093250 0.327408 N\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Co-N-Sr",
"density": 5.3743360559930275,
"density_atomic": 0.06669329057156083,
"volume": 539.7844324591028,
"volume_molar": 9.029605089792861,
"formula_full": "Sr12 Co8 N16",
"formula_reduced": "Sr3(CoN2)2",
"formula_anonymous": "A2B3C4",
"energy": -228.04068099,
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"updated_at": "2021-11-28T01:35:00.191000Z",
"spacegroup": 52
},
{
"id": "mp-1190690",
"created_at": "2022-09-04T14:41:01.063985Z",
"structure_string": "Dy2 Fe17 N3\n1.0\n4.871338 -4.299636 0.000000\n4.871338 4.299636 0.000000\n1.076310 0.000000 6.407680\nDy Fe N\n2 17 3\ndirect\n0.658549 0.658549 0.658549 Dy\n0.341451 0.341451 0.341451 Dy\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.717550 0.282450 0.000000 Fe\n0.000000 0.717550 0.282450 Fe\n0.282450 0.000000 0.717550 Fe\n0.000000 0.282450 0.717550 Fe\n0.717550 0.000000 0.282450 Fe\n0.282450 0.717550 0.000000 Fe\n0.342949 0.342949 0.855473 Fe\n0.855473 0.342949 0.342949 Fe\n0.342949 0.855473 0.342949 Fe\n0.657051 0.657051 0.144527 Fe\n0.144527 0.657051 0.657051 Fe\n0.657051 0.144527 0.657051 Fe\n0.904915 0.904915 0.904915 Fe\n0.095085 0.095085 0.095085 Fe\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n",
"nsites": 22,
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"elements": [
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],
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"density": 8.14369106221068,
"density_atomic": 0.08196188074369441,
"volume": 268.4174618783687,
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"formula_full": "Dy2 Fe17 N3",
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"energy": -184.34413303,
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"updated_at": "2021-11-28T01:35:12.224000Z",
"spacegroup": 166
},
{
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}