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{
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"results": [
{
"id": "mp-4936",
"created_at": "2022-09-04T14:42:04.536657Z",
"structure_string": "Yb1 Si2 Pt2\n1.0\n-2.115654 2.115654 4.904131\n2.115654 -2.115654 4.904131\n2.115654 2.115654 -4.904131\nYb Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.621775 0.621775 0.000000 Si\n0.378225 0.378225 0.000000 Si\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n",
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"Si",
"Pt"
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"density": 11.713703671020465,
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"volume": 87.80340150452525,
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"formula_full": "Yb1 Si2 Pt2",
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{
"id": "mp-557523",
"created_at": "2022-09-04T14:42:04.537175Z",
"structure_string": "V2 S4\n1.0\n1.594074 -2.761017 0.000000\n1.594074 2.761017 0.000000\n0.000000 0.000000 22.838696\nV S\n2 4\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.333333 0.666667 0.935641 S\n0.333333 0.666667 0.564359 S\n0.666667 0.333333 0.064359 S\n0.666667 0.333333 0.435641 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"V",
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"chemical_system": "S-V",
"density": 1.9009382480025607,
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"volume": 201.03832557742766,
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"formula_full": "V2 S4",
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"updated_at": "2021-11-28T01:35:36.994000Z",
"spacegroup": 194
},
{
"id": "mp-1229121",
"created_at": "2022-09-04T14:42:04.544160Z",
"structure_string": "Ag1 Bi1 Pb1 S3\n1.0\n-2.049602 2.898944 6.139965\n2.049602 -2.898944 6.139965\n2.049602 2.898944 -6.139965\nAg Bi Pb S\n1 1 1 3\ndirect\n0.000140 0.000140 0.000000 Ag\n0.332695 0.332695 0.000000 Bi\n0.668123 0.668123 0.000000 Pb\n0.840702 0.340702 0.500000 S\n0.489450 0.989450 0.500000 S\n0.168890 0.668890 0.500000 S\n",
"nsites": 6,
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"elements": [
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"Bi",
"Pb",
"S"
],
"chemical_system": "Ag-Bi-Pb-S",
"density": 7.057910390573253,
"density_atomic": 0.04111648699787027,
"volume": 145.92686384687448,
"volume_molar": 14.64653524585389,
"formula_full": "Ag1 Bi1 Pb1 S3",
"formula_reduced": "AgBiPbS3",
"formula_anonymous": "ABCD3",
"energy": -26.16624765,
"energy_per_atom": -4.361041275,
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"updated_at": "2021-11-28T01:35:43.071000Z",
"spacegroup": 44
},
{
"id": "mp-850930",
"created_at": "2022-09-04T14:42:04.549082Z",
"structure_string": "Li24 Mn8 F40\n1.0\n9.227043 0.000000 0.000000\n3.430803 8.611596 0.000000\n3.063758 2.045883 9.662542\nLi Mn F\n24 8 40\ndirect\n0.398545 0.900286 0.285466 Li\n0.056516 0.564075 0.093273 Li\n0.188755 0.722908 0.852637 Li\n0.311828 0.794055 0.111301 Li\n0.431294 0.924977 0.880810 Li\n0.144822 0.642542 0.287586 Li\n0.392928 0.406508 0.791413 Li\n0.200009 0.207897 0.369304 Li\n0.712206 0.716220 0.356687 Li\n0.028321 0.043574 0.633806 Li\n0.552527 0.567191 0.598081 Li\n0.972798 0.951117 0.367302 Li\n0.462467 0.455386 0.360218 Li\n0.315129 0.302790 0.597259 Li\n0.821433 0.807677 0.615187 Li\n0.147006 0.150667 0.788095 Li\n0.649677 0.642618 0.787469 Li\n0.902218 0.408909 0.277971 Li\n0.554497 0.064307 0.098459 Li\n0.729750 0.226275 0.866162 Li\n0.815772 0.303225 0.098097 Li\n0.971434 0.469524 0.865329 Li\n0.602428 0.085156 0.744640 Li\n0.650019 0.143995 0.285731 Li\n0.237922 0.735663 0.516268 Mn\n0.986100 0.486452 0.522600 Mn\n0.745338 0.748609 0.003620 Mn\n0.984127 0.981068 0.021609 Mn\n0.237366 0.230731 0.021176 Mn\n0.485668 0.483916 0.021525 Mn\n0.485438 0.982176 0.520990 Mn\n0.743942 0.249288 0.501548 Mn\n0.102073 0.951713 0.807944 F\n0.005625 0.872081 0.577428 F\n0.279263 0.967426 0.484926 F\n0.110659 0.747308 0.099277 F\n0.201496 0.838304 0.302098 F\n0.090962 0.445487 0.307503 F\n0.593587 0.944833 0.307790 F\n0.320135 0.630461 0.699233 F\n0.500629 0.860092 0.093942 F\n0.001580 0.359139 0.095720 F\n0.413156 0.723687 0.916144 F\n0.223274 0.521385 0.488692 F\n0.280124 0.458261 0.988382 F\n0.769795 0.973730 0.996631 F\n0.109858 0.248726 0.600450 F\n0.608781 0.748951 0.601238 F\n0.484329 0.669797 0.413063 F\n0.379150 0.567692 0.202779 F\n0.667238 0.855226 0.805591 F\n0.195595 0.337075 0.808019 F\n0.822727 0.636472 0.192501 F\n0.324789 0.131887 0.200771 F\n0.593424 0.446421 0.807033 F\n0.506228 0.348126 0.606975 F\n0.426510 0.229178 0.416003 F\n0.926966 0.729865 0.413018 F\n0.219187 0.021083 0.991389 F\n0.718278 0.532621 0.983060 F\n0.775627 0.476912 0.482627 F\n0.614499 0.250429 0.096582 F\n0.991993 0.655545 0.913783 F\n0.485880 0.172164 0.906042 F\n0.693067 0.345644 0.299369 F\n0.398102 0.070552 0.706832 F\n0.884313 0.576668 0.702795 F\n0.794267 0.146333 0.699380 F\n0.920600 0.229536 0.913859 F\n0.709589 0.030081 0.505611 F\n0.983374 0.181717 0.402805 F\n0.883202 0.067374 0.205463 F\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.9544047690937867,
"density_atomic": 0.09377669223090475,
"volume": 767.7813994837398,
"volume_molar": 6.421788417501212,
"formula_full": "Li24 Mn8 F40",
"formula_reduced": "Li3MnF5",
"formula_anonymous": "AB3C5",
"energy": -415.32923833,
"energy_per_atom": -5.7684616434722225,
"energy_above_hull": null,
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"energy_uncorrected": -383.50523833,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.854000Z",
"spacegroup": 1
},
{
"id": "mp-1181401",
"created_at": "2022-09-04T14:42:04.538041Z",
"structure_string": "Ga20 Ir12\n1.0\n5.875908 0.000000 0.000000\n0.000000 5.875908 0.000000\n0.000000 0.000000 15.160554\nGa Ir\n20 12\ndirect\n0.327838 0.686775 0.653340 Ga\n0.741515 0.157610 0.442742 Ga\n0.816867 0.683133 0.750000 Ga\n0.842390 0.741515 0.557258 Ga\n0.313225 0.327838 0.346660 Ga\n0.672162 0.313225 0.653340 Ga\n0.813225 0.172162 0.846660 Ga\n0.342390 0.758485 0.057258 Ga\n0.316867 0.816867 0.250000 Ga\n0.183133 0.316867 0.750000 Ga\n0.157610 0.258485 0.557258 Ga\n0.258485 0.842390 0.442742 Ga\n0.683133 0.183133 0.250000 Ga\n0.758485 0.657610 0.942742 Ga\n0.686775 0.672162 0.346660 Ga\n0.186775 0.827838 0.846660 Ga\n0.657610 0.241515 0.057258 Ga\n0.172162 0.186775 0.153340 Ga\n0.241515 0.342390 0.942742 Ga\n0.827838 0.813225 0.153340 Ga\n0.500000 0.500000 0.823972 Ir\n0.500000 0.000000 0.939502 Ir\n0.000000 0.000000 0.323972 Ir\n0.500000 0.500000 0.176028 Ir\n0.500000 0.000000 0.560498 Ir\n0.000000 0.500000 0.439502 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.060498 Ir\n0.000000 0.000000 0.676028 Ir\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.750000 Ir\n0.000000 0.500000 0.250000 Ir\n",
"nsites": 32,
"nelements": 2,
"elements": [
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"Ir"
],
"chemical_system": "Ga-Ir",
"density": 11.741150263907826,
"density_atomic": 0.061134298329776605,
"volume": 523.437757106207,
"volume_molar": 9.85067453872584,
"formula_full": "Ga20 Ir12",
"formula_reduced": "Ga5Ir3",
"formula_anonymous": "A3B5",
"energy": -175.3792315,
"energy_per_atom": -5.480600984375,
"energy_above_hull": null,
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"energy_uncorrected": -175.3792315,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:31.593000Z",
"spacegroup": 118
},
{
"id": "mp-1191976",
"created_at": "2022-09-04T14:42:04.559715Z",
"structure_string": "Ti6 H2 O13\n1.0\n1.885190 7.457249 0.000000\n-1.885190 7.457249 0.000000\n0.000000 1.244028 9.302010\nTi H O\n6 2 13\ndirect\n0.114507 0.114507 0.908020 Ti\n0.885493 0.885493 0.091980 Ti\n0.166453 0.166453 0.551678 Ti\n0.833547 0.833547 0.448322 Ti\n0.228735 0.228735 0.227108 Ti\n0.771265 0.771265 0.772892 Ti\n0.999828 0.999828 0.686863 H\n0.000172 0.000172 0.313137 H\n0.000000 0.000000 0.000000 O\n0.237375 0.237375 0.751489 O\n0.762625 0.762625 0.248511 O\n0.064369 0.064369 0.698307 O\n0.935631 0.935631 0.301693 O\n0.297026 0.297026 0.434212 O\n0.702974 0.702974 0.565788 O\n0.125496 0.125496 0.381640 O\n0.874504 0.874504 0.618360 O\n0.357501 0.357501 0.125084 O\n0.642499 0.642499 0.874916 O\n0.169806 0.169806 0.076066 O\n0.830194 0.830194 0.923934 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Ti",
"H",
"O"
],
"chemical_system": "H-O-Ti",
"density": 3.1568100633284675,
"density_atomic": 0.08029319232041382,
"volume": 261.54147559856006,
"volume_molar": 7.500188479203019,
"formula_full": "Ti6 H2 O13",
"formula_reduced": "Ti6H2O13",
"formula_anonymous": "A2B6C13",
"energy": -184.71142726,
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"updated_at": "2021-11-28T01:35:38.110000Z",
"spacegroup": 12
},
{
"id": "mp-1219118",
"created_at": "2022-09-04T14:42:04.573668Z",
"structure_string": "Sr18 Co14 O45\n1.0\n4.788191 8.871585 0.000000\n-4.788191 8.871585 0.000000\n0.000000 0.588598 11.848479\nSr Co O\n18 14 45\ndirect\n0.114462 0.771250 0.730326 Sr\n0.784657 0.423593 0.074289 Sr\n0.458007 0.092838 0.409896 Sr\n0.652436 0.347564 0.500000 Sr\n0.302281 0.024111 0.828186 Sr\n0.975889 0.697719 0.171814 Sr\n0.228750 0.885538 0.269674 Sr\n0.907162 0.541993 0.590104 Sr\n0.576407 0.215343 0.925711 Sr\n0.220846 0.552352 0.452328 Sr\n0.894685 0.218938 0.785621 Sr\n0.560209 0.879922 0.120126 Sr\n0.661550 0.000698 0.667058 Sr\n0.317313 0.682687 0.000000 Sr\n0.999302 0.338450 0.332942 Sr\n0.447648 0.779154 0.547672 Sr\n0.120078 0.439791 0.879874 Sr\n0.781062 0.105315 0.214379 Sr\n0.272812 0.268996 0.635178 Co\n0.932400 0.937344 0.967595 Co\n0.599254 0.599556 0.300903 Co\n0.731004 0.727188 0.364822 Co\n0.400444 0.400746 0.699097 Co\n0.062656 0.067600 0.032405 Co\n0.133366 0.137078 0.566219 Co\n0.810944 0.799124 0.905383 Co\n0.468373 0.473980 0.236733 Co\n0.862922 0.866634 0.433781 Co\n0.526020 0.531627 0.763267 Co\n0.200876 0.189056 0.094617 Co\n0.332525 0.330447 0.167500 Co\n0.669553 0.667475 0.832500 Co\n0.973990 0.793101 0.558775 O\n0.658360 0.476888 0.890797 O\n0.343556 0.143599 0.225801 O\n0.744460 0.068054 0.464434 O\n0.434099 0.738286 0.807655 O\n0.108248 0.412165 0.150106 O\n0.007210 0.864024 0.341913 O\n0.676939 0.560028 0.688422 O\n0.347580 0.237484 0.019363 O\n0.135976 0.992790 0.658087 O\n0.762516 0.652420 0.980637 O\n0.439972 0.323061 0.311578 O\n0.206899 0.026010 0.441225 O\n0.856401 0.656444 0.774199 O\n0.523112 0.341640 0.109203 O\n0.931946 0.255540 0.535566 O\n0.587835 0.891752 0.849894 O\n0.261714 0.565901 0.192345 O\n0.730197 0.898220 0.298582 O\n0.401222 0.574207 0.625325 O\n0.060772 0.239247 0.956634 O\n0.947107 0.636350 0.388508 O\n0.621600 0.311425 0.721845 O\n0.287863 0.967034 0.058607 O\n0.696049 0.830940 0.504111 O\n0.363467 0.510495 0.835955 O\n0.024778 0.169594 0.173911 O\n0.169060 0.303951 0.495889 O\n0.830406 0.975222 0.826089 O\n0.489505 0.636533 0.164045 O\n0.101780 0.269803 0.701418 O\n0.760753 0.939228 0.043366 O\n0.425793 0.598778 0.374675 O\n0.363650 0.052893 0.611492 O\n0.032966 0.712137 0.941393 O\n0.688575 0.378400 0.278155 O\n0.387971 0.232066 0.769348 O\n0.715472 0.564803 0.433770 O\n0.049419 0.901258 0.099355 O\n0.845456 0.154544 0.000000 O\n0.183462 0.485940 0.667657 O\n0.514060 0.816538 0.332343 O\n0.435197 0.284528 0.566230 O\n0.767934 0.612029 0.230652 O\n0.098742 0.950581 0.900645 O\n",
"nsites": 77,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 5.150438649414037,
"density_atomic": 0.07649366022244344,
"volume": 1006.6193691880362,
"volume_molar": 7.87273186102956,
"formula_full": "Sr18 Co14 O45",
"formula_reduced": "Sr18Co14O45",
"formula_anonymous": "A14B18C45",
"energy": -518.6045012,
"energy_per_atom": -6.735123392207791,
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"updated_at": "2021-11-28T01:35:31.405000Z",
"spacegroup": 5
},
{
"id": "mp-1093802",
"created_at": "2022-09-04T14:42:04.575347Z",
"structure_string": "Li1 Ag1 Pd2\n1.0\n-5.010514 5.466515 7.716296\n5.010514 -5.466515 7.716296\n5.010514 5.466515 -7.716296\nLi Ag Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Ag\n0.000000 0.237546 0.237546 Pd\n0.000000 0.762454 0.762454 Pd\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.6435710724339665,
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"volume": 845.3989311274729,
"volume_molar": 127.2777840400797,
"formula_full": "Li1 Ag1 Pd2",
"formula_reduced": "LiAgPd2",
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{
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{
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{
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