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{
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"results": [
{
"id": "mp-1025576",
"created_at": "2022-09-04T14:44:53.175330Z",
"structure_string": "Te6 Mo3\n1.0\n1.779355 -3.081934 0.000000\n1.779355 3.081934 0.000000\n0.000000 0.000000 33.019968\nTe Mo\n6 3\ndirect\n0.000000 0.000000 0.945195 Te\n0.333333 0.666667 0.712811 Te\n0.333333 0.666667 0.177579 Te\n0.333333 0.666667 0.822421 Te\n0.333333 0.666667 0.287189 Te\n0.000000 0.000000 0.054805 Te\n0.000000 0.000000 0.767616 Mo\n0.000000 0.000000 0.232384 Mo\n0.333333 0.666667 0.000000 Mo\n",
"nsites": 9,
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"elements": [
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"Mo"
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"chemical_system": "Mo-Te",
"density": 4.830121731456641,
"density_atomic": 0.024851346726222218,
"volume": 362.1534116098237,
"volume_molar": 24.23265357142863,
"formula_full": "Te6 Mo3",
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"spacegroup": 187
},
{
"id": "mp-1187170",
"created_at": "2022-09-04T14:44:53.250333Z",
"structure_string": "Sr1 Ac1 Ga2\n1.0\n0.000000 3.931399 3.931399\n3.931399 0.000000 3.931399\n3.931399 3.931399 0.000000\nSr Ac Ga\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ac\n0.750000 0.750000 0.750000 Ga\n0.250000 0.250000 0.250000 Ga\n",
"nsites": 4,
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"elements": [
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"Ac",
"Ga"
],
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"density": 6.204356107913191,
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"volume": 121.52660464687581,
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"formula_full": "Sr1 Ac1 Ga2",
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"updated_at": "2021-11-28T01:36:42.068000Z",
"spacegroup": 225
},
{
"id": "mp-1204598",
"created_at": "2022-09-04T14:44:52.576606Z",
"structure_string": "Bi24 Mo8 O60\n1.0\n5.745678 0.000000 0.000000\n0.000000 8.782741 0.000000\n0.000000 4.099329 29.149370\nBi Mo O\n24 8 60\ndirect\n0.272330 0.427566 0.608768 Bi\n0.772330 0.572434 0.891232 Bi\n0.727670 0.572434 0.391232 Bi\n0.227670 0.427566 0.108768 Bi\n0.245467 0.765042 0.667066 Bi\n0.745467 0.234958 0.832934 Bi\n0.754533 0.234958 0.332934 Bi\n0.254533 0.765042 0.167066 Bi\n0.241982 0.187332 0.740718 Bi\n0.741982 0.812668 0.759282 Bi\n0.758018 0.812668 0.259282 Bi\n0.258018 0.187332 0.240718 Bi\n0.183464 0.538983 0.796501 Bi\n0.683464 0.461017 0.703499 Bi\n0.816536 0.461017 0.203499 Bi\n0.316536 0.538983 0.296501 Bi\n0.271512 0.290952 0.922599 Bi\n0.771512 0.709048 0.577401 Bi\n0.728488 0.709048 0.077401 Bi\n0.228488 0.290952 0.422599 Bi\n0.248122 0.634591 0.985658 Bi\n0.748122 0.365409 0.514342 Bi\n0.751878 0.365409 0.014342 Bi\n0.251878 0.634591 0.485658 Bi\n0.260597 0.036459 0.549188 Mo\n0.760597 0.963541 0.950812 Mo\n0.739403 0.963541 0.450812 Mo\n0.239403 0.036459 0.049188 Mo\n0.222669 0.913044 0.853473 Mo\n0.722669 0.086956 0.646527 Mo\n0.777331 0.086956 0.146527 Mo\n0.277331 0.913044 0.353473 Mo\n0.511500 0.656572 0.727410 O\n0.011500 0.343428 0.772590 O\n0.488500 0.343428 0.272590 O\n0.988500 0.656572 0.227410 O\n0.031160 0.694082 0.729053 O\n0.531160 0.305918 0.770947 O\n0.968840 0.305918 0.270947 O\n0.468840 0.694082 0.229053 O\n0.522046 0.594142 0.634690 O\n0.022046 0.405858 0.865310 O\n0.477954 0.405858 0.365310 O\n0.977954 0.594142 0.134690 O\n0.034762 0.608949 0.631071 O\n0.534762 0.391051 0.868929 O\n0.965238 0.391051 0.368929 O\n0.465238 0.608949 0.131071 O\n0.484113 0.529601 0.544633 O\n0.984113 0.470399 0.955367 O\n0.515887 0.470399 0.455367 O\n0.015887 0.529601 0.044633 O\n0.976467 0.541459 0.541973 O\n0.476467 0.458541 0.958027 O\n0.023533 0.458541 0.458027 O\n0.523533 0.541459 0.041973 O\n0.065589 0.167855 0.570509 O\n0.565589 0.832145 0.929491 O\n0.934411 0.832145 0.429491 O\n0.434411 0.167855 0.070509 O\n0.405439 0.150213 0.501688 O\n0.905439 0.849787 0.998312 O\n0.594561 0.849787 0.498312 O\n0.094561 0.150213 0.001688 O\n0.102337 0.870185 0.535380 O\n0.602337 0.129815 0.964620 O\n0.897663 0.129815 0.464620 O\n0.397663 0.870185 0.035380 O\n0.464592 0.967576 0.594734 O\n0.964592 0.032424 0.905266 O\n0.535408 0.032424 0.405266 O\n0.035408 0.967576 0.094734 O\n0.386863 0.084300 0.863927 O\n0.886863 0.915700 0.636073 O\n0.613137 0.915700 0.136073 O\n0.113137 0.084300 0.363927 O\n0.992426 0.974522 0.812900 O\n0.492426 0.025478 0.687100 O\n0.007574 0.025478 0.187100 O\n0.507574 0.974522 0.312900 O\n0.419676 0.827558 0.816204 O\n0.919676 0.172442 0.683796 O\n0.580324 0.172442 0.183796 O\n0.080324 0.827558 0.316204 O\n0.134671 0.744234 0.893015 O\n0.634671 0.255766 0.606985 O\n0.865329 0.255766 0.106985 O\n0.365329 0.744234 0.393015 O\n0.336776 0.367477 0.688638 O\n0.836776 0.632523 0.811362 O\n0.663224 0.632523 0.311362 O\n0.163224 0.367477 0.188638 O\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Bi",
"Mo",
"O"
],
"chemical_system": "Bi-Mo-O",
"density": 7.612066977077191,
"density_atomic": 0.06254423648239466,
"volume": 1470.9588792549532,
"volume_molar": 9.628610242440404,
"formula_full": "Bi24 Mo8 O60",
"formula_reduced": "Bi6Mo2O15",
"formula_anonymous": "A2B6C15",
"energy": -644.53958136,
"energy_per_atom": -7.005865014782609,
"energy_above_hull": null,
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"energy_uncorrected": -577.70358136,
"band_gap": 2.6683000000000003,
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"total_magnetization": 0.0198753,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.301000Z",
"spacegroup": 14
},
{
"id": "mp-1176318",
"created_at": "2022-09-04T14:44:52.638149Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.037095 0.078170 -0.626876\n0.114387 5.584559 1.615507\n-0.445469 0.097836 10.157621\nLi Mn Co O\n9 2 5 16\ndirect\n0.258294 0.625986 0.259310 Li\n0.741706 0.385296 0.740690 Li\n0.258294 0.114704 0.259310 Li\n0.752221 0.370492 0.259017 Li\n0.247779 0.129508 0.740983 Li\n0.743312 0.868234 0.263533 Li\n0.741706 0.874014 0.740690 Li\n0.256688 0.631766 0.736467 Li\n0.500000 0.750000 0.500000 Li\n0.000652 0.999461 0.001079 Mn\n0.999348 0.500539 0.998921 Mn\n0.500000 0.250000 0.500000 Co\n0.000000 0.506738 0.500000 Co\n0.500000 0.250000 0.000000 Co\n0.000000 0.993262 0.500000 Co\n0.500000 0.750000 0.000000 Co\n0.896851 0.690889 0.113703 O\n0.366166 0.424753 0.609233 O\n0.896851 0.195409 0.113703 O\n0.355491 0.444408 0.111183 O\n0.855674 0.194146 0.611708 O\n0.357543 0.942328 0.115343 O\n0.366166 0.966014 0.609233 O\n0.895748 0.690787 0.618426 O\n0.633834 0.533986 0.390767 O\n0.103149 0.304591 0.886297 O\n0.633834 0.075247 0.390767 O\n0.144326 0.305854 0.388292 O\n0.644509 0.055592 0.888817 O\n0.104252 0.809213 0.381574 O\n0.103149 0.809111 0.886297 O\n0.642457 0.557672 0.884657 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.238954234796444,
"density_atomic": 0.11298490671119872,
"volume": 283.2236705898723,
"volume_molar": 5.33004003392526,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.46118203,
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"updated_at": "2021-11-28T01:36:43.882000Z",
"spacegroup": 12
},
{
"id": "mp-759389",
"created_at": "2022-09-04T14:44:52.771095Z",
"structure_string": "Li16 Mn8 F32\n1.0\n-6.193433 6.193433 4.262122\n6.193433 -6.193433 4.262122\n6.193433 6.193433 -4.262121\nLi Mn F\n16 8 32\ndirect\n0.767941 0.375000 0.892941 Li\n0.130631 0.869369 0.000000 Li\n0.380631 0.880631 0.761263 Li\n0.125000 0.517941 0.892941 Li\n0.625000 0.232059 0.107059 Li\n0.869369 0.130631 0.000000 Li\n0.119369 0.619369 0.238737 Li\n0.482059 0.875000 0.107059 Li\n0.767941 0.875000 0.392941 Li\n0.130631 0.130631 0.261263 Li\n0.380631 0.619369 0.500000 Li\n0.625000 0.517941 0.392941 Li\n0.125000 0.232059 0.607059 Li\n0.869369 0.869369 0.738737 Li\n0.119369 0.880631 0.500000 Li\n0.482059 0.375000 0.607059 Li\n0.514545 0.650301 0.864245 Mn\n0.463944 0.099699 0.364245 Mn\n0.349699 0.485455 0.135755 Mn\n0.900301 0.536056 0.635755 Mn\n0.349699 0.213944 0.864245 Mn\n0.900301 0.264545 0.364245 Mn\n0.786056 0.650301 0.135755 Mn\n0.735455 0.099699 0.635755 Mn\n0.517444 0.145217 0.884342 F\n0.989125 0.604783 0.872227 F\n0.854783 0.482556 0.115658 F\n0.883102 0.267444 0.872227 F\n0.395217 0.010875 0.127773 F\n0.366898 0.739125 0.884342 F\n0.754773 0.887975 0.866798 F\n0.228823 0.862025 0.366798 F\n0.732556 0.116898 0.127773 F\n0.260875 0.633102 0.115658 F\n0.743962 0.362735 0.381227 F\n0.268492 0.387265 0.881227 F\n0.112025 0.978823 0.866798 F\n0.612735 0.493962 0.881227 F\n0.612735 0.731508 0.118773 F\n0.637265 0.256038 0.618773 F\n0.112025 0.245227 0.133202 F\n0.637265 0.018492 0.381227 F\n0.137975 0.771177 0.633202 F\n0.137975 0.504773 0.366798 F\n0.506038 0.387265 0.118773 F\n0.981508 0.362735 0.618773 F\n0.517444 0.633102 0.372227 F\n0.989125 0.116898 0.384342 F\n0.021177 0.887975 0.133202 F\n0.495227 0.862025 0.633202 F\n0.854783 0.739125 0.372227 F\n0.883102 0.010875 0.615658 F\n0.366898 0.482556 0.627773 F\n0.395217 0.267444 0.384342 F\n0.260875 0.145217 0.627773 F\n0.732556 0.604783 0.615658 F\n",
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"density": 2.9417099673080087,
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"volume": 653.9563419277513,
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"formula_full": "Li16 Mn8 F32",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -335.84642782,
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{
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"created_at": "2022-09-04T14:44:52.865720Z",
"structure_string": "Re14 B6\n1.0\n3.777494 -6.542811 0.000000\n3.777494 6.542811 0.000000\n0.000000 0.000000 4.931986\nRe B\n14 6\ndirect\n0.666667 0.333333 0.586971 Re\n0.333333 0.666667 0.086971 Re\n0.877422 0.754843 0.750515 Re\n0.245157 0.122578 0.750515 Re\n0.877422 0.122578 0.750515 Re\n0.122578 0.245157 0.250515 Re\n0.754843 0.877422 0.250515 Re\n0.122578 0.877422 0.250515 Re\n0.453919 0.907839 0.549815 Re\n0.092161 0.546081 0.549815 Re\n0.453919 0.546081 0.549815 Re\n0.546081 0.092161 0.049815 Re\n0.907839 0.453919 0.049815 Re\n0.546081 0.453919 0.049815 Re\n0.189741 0.379481 0.841341 B\n0.620519 0.810259 0.841341 B\n0.189741 0.810259 0.841341 B\n0.810259 0.620519 0.341341 B\n0.379481 0.189741 0.341341 B\n0.810259 0.189741 0.341341 B\n",
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"volume": 243.7923025401135,
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"formula_full": "Re14 B6",
"formula_reduced": "Re7B3",
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"updated_at": "2021-11-28T01:36:48.688000Z",
"spacegroup": 186
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{
"id": "mp-1228494",
"created_at": "2022-09-04T14:44:52.888688Z",
"structure_string": "Ba2 Pr1 Pb1 O6\n1.0\n3.139971 5.459551 0.000000\n-3.139971 5.459551 0.000000\n0.000000 3.654977 5.199382\nBa Pr Pb O\n2 1 1 6\ndirect\n0.751503 0.751503 0.239805 Ba\n0.248497 0.248497 0.760195 Ba\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pb\n0.786000 0.300235 0.196991 O\n0.699765 0.214000 0.803009 O\n0.214000 0.699765 0.803009 O\n0.300235 0.786000 0.196991 O\n0.259162 0.259162 0.316530 O\n0.740838 0.740838 0.683470 O\n",
"nsites": 10,
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"elements": [
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"density": 6.6952613269575965,
"density_atomic": 0.056096493319075444,
"volume": 178.26426231529751,
"volume_molar": 10.735324801402852,
"formula_full": "Ba2 Pr1 Pb1 O6",
"formula_reduced": "Ba2PrPbO6",
"formula_anonymous": "ABC2D6",
"energy": -67.61932378,
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"spacegroup": 12
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{
"id": "mp-1186158",
"created_at": "2022-09-04T14:44:51.662068Z",
"structure_string": "Na1 In3\n1.0\n-2.341222 2.341222 4.857095\n2.341222 -2.341222 4.857095\n2.341222 2.341222 -4.857095\nNa In\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n",
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"formula_full": "Na1 In3",
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{
"id": "mp-9888",
"created_at": "2022-09-04T14:44:23.579011Z",
"structure_string": "Ir3 Se8\n1.0\n4.267654 -4.304177 0.000000\n4.267654 4.304177 0.000000\n-0.073359 0.000000 6.060811\nIr Se\n3 8\ndirect\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.617808 0.883980 0.121330 Se\n0.883980 0.121330 0.617808 Se\n0.121330 0.617808 0.883980 Se\n0.625238 0.625238 0.625238 Se\n0.374762 0.374762 0.374762 Se\n0.878670 0.382192 0.116020 Se\n0.116020 0.878670 0.382192 Se\n0.382192 0.116020 0.878670 Se\n",
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"volume": 222.6589009653324,
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"formula_full": "Ir3 Se8",
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"formula_anonymous": "A3B8",
"energy": -61.49740107,
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