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{
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{
"id": "mp-1175320",
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.865736 0.000000 0.000000\n0.000000 8.687069 0.000000\n0.000000 4.227036 8.760965\nLi Mn Co O\n7 4 1 12\ndirect\n0.500000 0.828985 0.833299 Li\n0.500000 0.505085 0.505644 Li\n0.500000 0.167297 0.158387 Li\n0.000000 0.471278 0.993484 Li\n0.000000 0.194243 0.668900 Li\n0.000000 0.832337 0.335176 Li\n0.500000 0.337328 0.834195 Li\n0.000000 0.021807 0.993768 Mn\n0.000000 0.332431 0.334007 Mn\n0.500000 0.675834 0.160848 Mn\n0.500000 0.986474 0.507483 Mn\n0.000000 0.646601 0.671488 Co\n0.500000 0.079208 0.845149 O\n0.500000 0.729039 0.523813 O\n0.500000 0.405150 0.179214 O\n0.000000 0.768603 0.008256 O\n0.000000 0.441718 0.667125 O\n0.000000 0.063862 0.356373 O\n0.500000 0.590330 0.816438 O\n0.500000 0.260316 0.488974 O\n0.500000 0.936312 0.145915 O\n0.000000 0.229826 0.999891 O\n0.000000 0.894685 0.659800 O\n0.000000 0.601251 0.312373 O\n",
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{
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{
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"structure_string": "Li4 Mn28 O48\n1.0\n-4.793757 4.793757 9.292356\n4.793757 -4.793757 9.292356\n4.793757 4.793757 -9.292356\nLi Mn O\n4 28 48\ndirect\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.375000 0.625000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.975727 0.975727 0.451454 Mn\n0.571641 0.875000 0.196641 Mn\n0.375000 0.125000 0.750000 Mn\n0.875000 0.125000 0.250000 Mn\n0.071641 0.875000 0.696641 Mn\n0.475727 0.024273 0.000000 Mn\n0.125000 0.321641 0.696641 Mn\n0.375000 0.125000 0.250000 Mn\n0.000000 0.500000 0.500000 Mn\n0.250000 0.250000 0.000000 Mn\n0.875000 0.125000 0.750000 Mn\n0.625000 0.428359 0.303359 Mn\n0.225727 0.725727 0.951454 Mn\n0.024273 0.475727 0.000000 Mn\n0.375000 0.625000 0.250000 Mn\n0.875000 0.625000 0.750000 Mn\n0.678359 0.375000 0.803359 Mn\n0.178359 0.375000 0.303359 Mn\n0.725727 0.774273 0.500000 Mn\n0.524273 0.524273 0.548546 Mn\n0.125000 0.821641 0.196641 Mn\n0.500000 0.000000 0.500000 Mn\n0.750000 0.750000 0.000000 Mn\n0.625000 0.928359 0.803359 Mn\n0.274273 0.225727 0.500000 Mn\n0.774273 0.274273 0.048546 Mn\n0.057021 0.798857 0.456588 O\n0.498629 0.828284 0.954992 O\n0.769244 0.823271 0.231516 O\n0.171716 0.126708 0.670345 O\n0.078284 0.248629 0.454992 O\n0.269244 0.037728 0.945973 O\n0.998629 0.043637 0.670345 O\n0.899567 0.157731 0.456588 O\n0.350433 0.307021 0.758164 O\n0.462272 0.230756 0.054027 O\n0.787728 0.341755 0.268484 O\n0.557021 0.100433 0.258164 O\n0.407731 0.649567 0.956588 O\n0.842269 0.298857 0.741836 O\n0.176729 0.408245 0.945973 O\n0.073271 0.519244 0.731516 O\n0.548857 0.592269 0.241836 O\n0.701143 0.442979 0.543412 O\n0.876708 0.706363 0.454992 O\n0.373292 0.328284 0.329655 O\n0.091755 0.323271 0.054027 O\n0.158245 0.712272 0.731516 O\n0.456363 0.501371 0.329655 O\n0.793637 0.623292 0.545008 O\n0.293637 0.748629 0.170345 O\n0.956363 0.626708 0.954992 O\n0.658245 0.926729 0.445973 O\n0.591755 0.537728 0.768484 O\n0.376708 0.921716 0.170345 O\n0.873292 0.543637 0.045008 O\n0.201143 0.657731 0.258164 O\n0.048857 0.807021 0.956588 O\n0.573271 0.841755 0.554027 O\n0.676729 0.730756 0.768484 O\n0.342269 0.600433 0.543412 O\n0.907731 0.951143 0.758164 O\n0.192979 0.149567 0.241836 O\n0.287728 0.019244 0.445973 O\n0.962272 0.908245 0.231516 O\n0.399567 0.942979 0.741836 O\n0.850433 0.092269 0.043412 O\n0.751371 0.206363 0.829655 O\n0.480756 0.212272 0.554027 O\n0.671716 0.001371 0.045008 O\n0.578284 0.123292 0.829655 O\n0.980756 0.426729 0.268484 O\n0.251371 0.421716 0.545008 O\n0.692979 0.451143 0.043412 O\n",
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{
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"structure_string": "Yb3 Mn1\n1.0\n0.000000 3.913083 3.913083\n3.913083 0.000000 3.913083\n3.913083 3.913083 0.000000\nYb Mn\n3 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Mn\n",
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{
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"created_at": "2022-09-04T14:45:57.969826Z",
"structure_string": "Sm1 V2 Fe10 N1\n1.0\n-2.385004 4.230513 4.268104\n2.385004 -4.230513 4.268104\n2.385004 4.230513 -4.268104\nSm V Fe N\n1 2 10 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.639827 0.000000 0.639827 V\n0.360173 0.000000 0.360173 V\n0.772003 0.272003 0.500000 Fe\n0.227997 0.727997 0.500000 Fe\n0.222983 0.500000 0.722983 Fe\n0.777017 0.500000 0.277017 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.371274 0.371274 0.000000 Fe\n0.628726 0.628726 0.000000 Fe\n0.000000 0.500000 0.500000 N\n",
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{
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"structure_string": "Y8 Si4 O20\n1.0\n3.417693 7.282169 0.000000\n-3.417693 7.282169 0.000000\n0.000000 5.614958 8.939901\nY Si O\n8 4 20\ndirect\n0.781253 0.292665 0.032402 Y\n0.707335 0.218747 0.467598 Y\n0.218747 0.707335 0.967598 Y\n0.292665 0.781253 0.532402 Y\n0.239312 0.475407 0.337488 Y\n0.524593 0.760688 0.162512 Y\n0.760688 0.524593 0.662512 Y\n0.475407 0.239312 0.837488 Y\n0.728118 0.908332 0.305678 Si\n0.091668 0.271882 0.194322 Si\n0.271882 0.091668 0.694322 Si\n0.908332 0.728118 0.805678 Si\n0.422872 0.610458 0.104224 O\n0.389542 0.577128 0.395776 O\n0.577128 0.389542 0.895776 O\n0.610458 0.422872 0.604224 O\n0.871811 0.725827 0.431958 O\n0.274173 0.128189 0.068042 O\n0.128189 0.274173 0.568042 O\n0.725827 0.871811 0.931958 O\n0.554943 0.850995 0.323694 O\n0.149005 0.445057 0.176306 O\n0.445057 0.149005 0.676306 O\n0.850995 0.554943 0.823694 O\n0.162948 0.595854 0.824225 O\n0.404146 0.837052 0.675775 O\n0.837052 0.404146 0.175775 O\n0.595854 0.162948 0.324225 O\n0.918441 0.900155 0.637565 O\n0.099845 0.081559 0.862435 O\n0.081559 0.099845 0.362435 O\n0.900155 0.918441 0.137565 O\n",
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{
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{
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"structure_string": "Eu1 Ga3 Ag1\n1.0\n-2.194961 2.194961 5.473874\n2.194961 -2.194961 5.473874\n2.194961 2.194961 -5.473874\nEu Ga Ag\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.614356 0.614356 0.000000 Ga\n0.385644 0.385644 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ag\n",
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"formula_full": "Eu1 Ga3 Ag1",
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{
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"structure_string": "Li2 Si4 Bi2 O12\n1.0\n4.945602 5.109388 0.000000\n-4.945602 5.109388 0.000000\n0.000000 1.897119 5.192499\nLi Si Bi O\n2 4 2 12\ndirect\n0.239008 0.760992 0.250000 Li\n0.760992 0.239008 0.750000 Li\n0.776448 0.616537 0.293228 Si\n0.616537 0.776448 0.793228 Si\n0.383463 0.223552 0.206772 Si\n0.223552 0.383463 0.706772 Si\n0.875503 0.124497 0.250000 Bi\n0.124497 0.875503 0.750000 Bi\n0.962171 0.772359 0.188957 O\n0.772359 0.962171 0.688957 O\n0.833529 0.392392 0.393229 O\n0.674982 0.631297 0.048063 O\n0.392392 0.833529 0.893229 O\n0.631297 0.674982 0.548063 O\n0.368703 0.325018 0.451937 O\n0.607608 0.166471 0.106771 O\n0.325018 0.368703 0.951937 O\n0.166471 0.607608 0.606771 O\n0.227641 0.037829 0.311043 O\n0.037829 0.227641 0.811043 O\n",
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{
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"structure_string": "Li4 Ag8 F16\n1.0\n5.589881 0.000000 0.000000\n0.000000 7.279322 0.000000\n0.000000 0.000000 9.950001\nLi Ag F\n4 8 16\ndirect\n0.483543 0.750000 0.176331 Li\n0.983543 0.250000 0.323669 Li\n0.016457 0.750000 0.676331 Li\n0.516457 0.250000 0.823669 Li\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.482167 0.250000 0.149352 Ag\n0.982167 0.750000 0.350648 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.017833 0.250000 0.649352 Ag\n0.517833 0.750000 0.850648 Ag\n0.322479 0.539177 0.108313 F\n0.322479 0.960823 0.108313 F\n0.809422 0.750000 0.130620 F\n0.907870 0.250000 0.135744 F\n0.407870 0.750000 0.364256 F\n0.309422 0.250000 0.369380 F\n0.822479 0.039177 0.391687 F\n0.822479 0.460823 0.391687 F\n0.177521 0.539177 0.608313 F\n0.177521 0.960823 0.608313 F\n0.690578 0.750000 0.630620 F\n0.592130 0.250000 0.635744 F\n0.092130 0.750000 0.864256 F\n0.190578 0.250000 0.869380 F\n0.677521 0.039177 0.891687 F\n0.677521 0.460823 0.891687 F\n",
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"updated_at": "2021-11-28T01:37:09.356000Z",
"spacegroup": 62
},
{
"id": "mp-1185983",
"created_at": "2022-09-04T14:45:57.986944Z",
"structure_string": "Mg1 Ta3\n1.0\n-2.139876 2.139876 4.053515\n2.139876 -2.139876 4.053515\n2.139876 2.139876 -4.053515\nMg Ta\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Ta\n0.750000 0.250000 0.500000 Ta\n0.250000 0.750000 0.500000 Ta\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Ta"
],
"chemical_system": "Mg-Ta",
"density": 12.684606550893623,
"density_atomic": 0.053875461050984966,
"volume": 74.2453042993842,
"volume_molar": 11.17789183149812,
"formula_full": "Mg1 Ta3",
"formula_reduced": "MgTa3",
"formula_anonymous": "AB3",
"energy": -35.94541341,
"energy_per_atom": -8.9863533525,
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"updated_at": "2021-11-28T01:37:08.928000Z",
"spacegroup": 139
},
{
"id": "mp-757149",
"created_at": "2022-09-04T14:45:57.938046Z",
"structure_string": "Sr2 Hf7 O16\n1.0\n9.126948 -3.203126 0.000000\n9.126948 3.203126 0.000000\n8.002803 0.000000 5.432895\nSr Hf O\n2 7 16\ndirect\n0.333366 0.333366 0.333366 Sr\n0.666634 0.666634 0.666634 Sr\n0.000000 0.000000 0.000000 Hf\n0.886235 0.253678 0.513971 Hf\n0.486029 0.113765 0.746322 Hf\n0.746322 0.486029 0.113765 Hf\n0.253678 0.513971 0.886235 Hf\n0.513971 0.886235 0.253678 Hf\n0.113765 0.746322 0.486029 Hf\n0.235547 0.235547 0.235547 O\n0.964685 0.228024 0.678820 O\n0.847982 0.150460 0.412091 O\n0.587909 0.152018 0.849540 O\n0.321180 0.035315 0.771976 O\n0.771976 0.321180 0.035315 O\n0.849540 0.587909 0.152018 O\n0.570895 0.570895 0.570895 O\n0.429105 0.429105 0.429105 O\n0.150460 0.412091 0.847982 O\n0.228024 0.678820 0.964685 O\n0.678820 0.964685 0.228024 O\n0.412091 0.847982 0.150460 O\n0.152018 0.849540 0.587909 O\n0.035315 0.771976 0.321180 O\n0.764453 0.764453 0.764453 O\n",
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"elements": [
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"Hf",
"O"
],
"chemical_system": "Hf-O-Sr",
"density": 8.785533894799228,
"density_atomic": 0.07870079193945988,
"volume": 317.6588110985097,
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"formula_full": "Sr2 Hf7 O16",
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"total_magnetization": 2.77e-05,
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"updated_at": "2021-11-28T01:37:12.024000Z",
"spacegroup": 148
}
]
}