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{
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{
"id": "mp-1516713",
"created_at": "2022-09-04T14:44:52.643520Z",
"structure_string": "Na1 Ca1 Ce1 Bi1 O6\n1.0\n0.000000 -4.297939 -4.297939\n4.297939 0.000000 -4.297939\n4.297939 -4.297939 -0.000000\nNa Ca Ce Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Ce\n0.000000 -0.000000 -0.000000 Bi\n0.754886 0.245114 0.245114 O\n0.245114 0.754886 0.754886 O\n0.754886 0.245114 0.754886 O\n0.245114 0.754886 0.245114 O\n0.754886 0.754886 0.245114 O\n0.245114 0.245114 0.754886 O\n",
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"formula_full": "Na1 Ca1 Ce1 Bi1 O6",
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"spacegroup": 216
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{
"id": "mp-864931",
"created_at": "2022-09-04T14:44:52.711084Z",
"structure_string": "Mg4 Co8\n1.0\n2.417133 -4.186598 0.000000\n2.417133 4.186598 0.000000\n0.000000 0.000000 7.855429\nMg Co\n4 8\ndirect\n0.333333 0.666667 0.063343 Mg\n0.333333 0.666667 0.436657 Mg\n0.666667 0.333333 0.563343 Mg\n0.666667 0.333333 0.936657 Mg\n0.000000 0.000000 0.000000 Co\n0.342041 0.171020 0.250000 Co\n0.828980 0.171020 0.250000 Co\n0.828980 0.657959 0.250000 Co\n0.000000 0.000000 0.500000 Co\n0.171020 0.342041 0.750000 Co\n0.171020 0.828980 0.750000 Co\n0.657959 0.828980 0.750000 Co\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.07547785221204546,
"volume": 158.98703590938862,
"volume_molar": 7.978685910512607,
"formula_full": "Mg4 Co8",
"formula_reduced": "MgCo2",
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"updated_at": "2021-11-28T01:36:45.169000Z",
"spacegroup": 194
},
{
"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,
"nelements": 2,
"elements": [
"Te",
"Mo"
],
"chemical_system": "Mo-Te",
"density": 4.830121731456641,
"density_atomic": 0.024851346726222218,
"volume": 362.1534116098237,
"volume_molar": 24.23265357142863,
"formula_full": "Te6 Mo3",
"formula_reduced": "Te2Mo",
"formula_anonymous": "AB2",
"energy": -56.403282110000006,
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"updated_at": "2021-11-28T01:36:45.135000Z",
"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"
],
"chemical_system": "Ac-Ga-Sr",
"density": 6.204356107913191,
"density_atomic": 0.03291460344525335,
"volume": 121.52660464687581,
"volume_molar": 18.296257981708905,
"formula_full": "Sr1 Ac1 Ga2",
"formula_reduced": "SrAcGa2",
"formula_anonymous": "ABC2",
"energy": -13.4525122,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:42.068000Z",
"spacegroup": 225
},
{
"id": "mp-18660",
"created_at": "2022-09-04T14:44:52.491814Z",
"structure_string": "Sr4 Sc8 Te16\n1.0\n4.258945 0.000000 0.000000\n0.000000 13.307240 0.000000\n0.000000 0.000000 15.474038\nSr Sc Te\n4 8 16\ndirect\n0.250000 0.238278 0.326524 Sr\n0.750000 0.761722 0.673476 Sr\n0.250000 0.738278 0.173476 Sr\n0.750000 0.261722 0.826524 Sr\n0.250000 0.553568 0.388112 Sc\n0.750000 0.446432 0.611888 Sc\n0.250000 0.053568 0.111888 Sc\n0.750000 0.946432 0.888112 Sc\n0.750000 0.415848 0.093873 Sc\n0.250000 0.584152 0.906127 Sc\n0.750000 0.915848 0.406127 Sc\n0.250000 0.084152 0.593873 Sc\n0.750000 0.407308 0.426506 Te\n0.250000 0.592692 0.573494 Te\n0.750000 0.907308 0.073494 Te\n0.250000 0.092692 0.926506 Te\n0.750000 0.202004 0.157231 Te\n0.250000 0.797996 0.842769 Te\n0.750000 0.702004 0.342769 Te\n0.250000 0.297996 0.657231 Te\n0.750000 0.124403 0.467686 Te\n0.250000 0.875597 0.532314 Te\n0.750000 0.624403 0.032314 Te\n0.250000 0.375597 0.967686 Te\n0.750000 0.031937 0.714156 Te\n0.250000 0.968063 0.285844 Te\n0.750000 0.531937 0.785844 Te\n0.250000 0.468063 0.214156 Te\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Sc",
"Te"
],
"chemical_system": "Sc-Sr-Te",
"density": 5.210276955427882,
"density_atomic": 0.031927458649608755,
"volume": 876.9880593156172,
"volume_molar": 18.861948350135272,
"formula_full": "Sr4 Sc8 Te16",
"formula_reduced": "Sr(ScTe2)2",
"formula_anonymous": "AB2C4",
"energy": -152.831299,
"energy_per_atom": -5.4582606785714285,
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"updated_at": "2021-11-28T01:36:45.406000Z",
"spacegroup": 62
},
{
"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": [
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"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,
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"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,
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"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,
"energy_per_atom": -6.4831619384375,
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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",
"nsites": 56,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"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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"updated_at": "2021-11-28T01:36:41.121000Z",
"spacegroup": 141
},
{
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