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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:47:01.273957Z",
"structure_string": "Nd1 Ti1 Fe11 C1\n1.0\n0.000000 0.000000 4.954673\n-4.284734 4.259618 2.477336\n-4.284734 -4.259618 -2.477336\nNd Ti Fe C\n1 1 11 1\ndirect\n0.006706 0.993294 0.006706 Nd\n0.633498 0.366502 0.633498 Ti\n0.724873 0.775127 0.224873 Fe\n0.276914 0.223086 0.776914 Fe\n0.497772 0.780821 0.776366 Fe\n0.497772 0.223634 0.219179 Fe\n0.500136 0.997507 0.499029 Fe\n0.001386 0.997507 0.499029 Fe\n0.500136 0.500971 0.002493 Fe\n0.001386 0.500971 0.002493 Fe\n0.358417 0.641583 0.358417 Fe\n0.999761 0.360288 0.359810 Fe\n0.999761 0.640190 0.639712 Fe\n0.501482 0.998518 0.001482 C\n",
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"density": 7.514204440245755,
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{
"id": "mp-673310",
"created_at": "2022-09-04T14:47:01.285008Z",
"structure_string": "Y2 H6 O6\n1.0\n3.484431 0.000000 0.000000\n0.000000 6.366912 0.000000\n0.000000 3.065955 5.689206\nY H O\n2 6 6\ndirect\n0.500000 0.340653 0.322514 Y\n0.000000 0.651569 0.671587 Y\n0.500000 0.846603 0.861284 H\n0.500000 0.261562 0.865506 H\n0.500000 0.854195 0.305643 H\n0.000000 0.131179 0.140328 H\n0.000000 0.729699 0.129259 H\n0.000000 0.139152 0.691559 H\n0.500000 0.899656 0.693053 O\n0.500000 0.385334 0.913103 O\n0.500000 0.681856 0.405079 O\n0.000000 0.088539 0.306119 O\n0.000000 0.605419 0.082329 O\n0.000000 0.310928 0.588982 O\n",
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{
"id": "mp-1234310",
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"structure_string": "Mg1 Tl4 V4 Te4 O20\n1.0\n7.094754 -0.063771 -0.043489\n-0.089954 8.170060 0.007861\n-0.048378 0.012952 9.177503\nMg Tl V Te O\n1 4 4 4 20\ndirect\n0.400516 0.096248 0.526472 Mg\n0.986233 0.920844 0.891856 Tl\n0.552561 0.756982 0.597274 Tl\n0.524674 0.426696 0.347250 Tl\n0.001727 0.417355 0.097020 Tl\n0.309910 0.800375 0.254078 V\n0.178420 0.304555 0.759663 V\n0.802145 0.799084 0.232124 V\n0.675869 0.295752 0.739767 V\n0.944380 0.095689 0.463310 Te\n0.020964 0.589557 0.519796 Te\n0.507853 0.608667 0.961356 Te\n0.475864 0.107709 0.027061 Te\n0.935871 0.263601 0.800482 O\n0.128552 0.050372 0.609277 O\n0.052479 0.785330 0.189780 O\n0.873724 0.543425 0.353050 O\n0.326819 0.992545 0.338397 O\n0.573241 0.739284 0.313817 O\n0.877318 0.866546 0.439541 O\n0.212098 0.497943 0.820832 O\n0.410927 0.264152 0.675887 O\n0.596840 0.387058 0.939806 O\n0.242184 0.170625 0.926173 O\n0.354592 0.568959 0.125797 O\n0.743393 0.669700 0.061680 O\n0.385522 0.883674 0.049673 O\n0.710852 0.137715 0.566187 O\n0.703643 0.486756 0.658391 O\n0.621396 0.072138 0.860201 O\n0.761683 0.991793 0.173366 O\n0.254070 0.650458 0.422457 O\n0.094750 0.364742 0.551036 O\n",
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{
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"structure_string": "Y2 Cu3 Si1\n1.0\n0.000000 0.000000 -3.651662\n-2.082246 -3.601158 0.000000\n-6.395320 3.687018 0.000000\nY Cu Si\n2 3 1\ndirect\n0.000000 0.000102 0.998104 Y\n0.000000 0.499754 0.500856 Y\n0.500000 0.499811 0.837785 Cu\n0.500000 0.500087 0.174416 Cu\n0.500000 0.000282 0.658022 Cu\n0.500000 0.999764 0.330816 Si\n",
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{
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"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n-5.256926 0.000000 0.000000\n-0.019200 -9.116813 0.000000\n2.470723 4.232526 10.515578\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.030149 0.040088 0.418300 Li\n0.296293 0.284929 0.917877 Li\n0.481233 0.507153 0.667477 Li\n0.272261 0.244826 0.168001 Li\n0.529314 0.539749 0.417603 Li\n0.796708 0.784434 0.917821 Li\n0.980484 0.008464 0.667841 Li\n0.772262 0.744215 0.167840 Li\n0.023071 0.356088 0.383111 Mn\n0.273360 0.939883 0.883310 Mn\n0.477307 0.156867 0.635323 Mn\n0.241601 0.564496 0.131643 Mn\n0.522947 0.856274 0.383408 Mn\n0.744591 0.065616 0.133327 Mn\n0.975635 0.654888 0.632811 Mn\n0.766569 0.441415 0.883087 Fe\n0.024445 0.685659 0.375750 B\n0.263828 0.602178 0.875594 B\n0.236299 0.892142 0.125572 B\n0.470403 0.814551 0.626138 B\n0.524321 0.185524 0.375724 B\n0.768366 0.106373 0.876397 B\n0.735211 0.392140 0.124551 B\n0.971205 0.314844 0.626651 B\n0.021905 0.109857 0.861284 O\n0.100962 0.711361 0.845725 O\n0.168020 0.490928 0.915316 O\n0.072001 0.170124 0.611729 O\n0.101768 0.424941 0.596032 O\n0.238074 0.849855 0.666832 O\n0.268447 0.654025 0.345247 O\n0.521280 0.605853 0.863112 O\n0.602522 0.214979 0.847237 O\n0.402755 0.085192 0.417739 O\n0.404807 0.315137 0.361181 O\n0.676331 0.994303 0.917021 O\n0.336494 0.012999 0.095725 O\n0.571409 0.670060 0.612189 O\n0.600704 0.925127 0.596143 O\n0.405158 0.793340 0.166160 O\n0.468310 0.370562 0.110977 O\n0.739793 0.350547 0.667846 O\n0.768648 0.154091 0.345204 O\n0.902664 0.585225 0.417866 O\n0.904522 0.814947 0.360977 O\n0.834609 0.512055 0.093598 O\n0.905278 0.294336 0.166249 O\n0.968876 0.870554 0.111052 O\n",
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{
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"nelements": 4,
"elements": [
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"Si",
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],
"chemical_system": "O-Si-Sr-Ti",
"density": 3.357396307957181,
"density_atomic": 0.07047119999564859,
"volume": 1319.6880428564082,
"volume_molar": 8.545534573516345,
"formula_full": "Sr12 Ti4 Si16 O61",
"formula_reduced": "Sr12Ti4Si16O61",
"formula_anonymous": "A4B12C16D61",
"energy": -703.5705226800001,
"energy_per_atom": -7.5652744374193555,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -661.66352268,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:51.126000Z",
"spacegroup": 8
},
{
"id": "mp-1399724",
"created_at": "2022-09-04T14:47:00.894289Z",
"structure_string": "Mn1 Al1 O3\n1.0\n3.759200 0.000000 0.000000\n0.000000 3.759200 0.000000\n0.000000 0.000000 3.759200\nMn Al O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Al-Mn-O",
"density": 4.06098517730827,
"density_atomic": 0.09412038788227665,
"volume": 53.123452978688,
"volume_molar": 6.39833822989801,
"formula_full": "Mn1 Al1 O3",
"formula_reduced": "MnAlO3",
"formula_anonymous": "ABC3",
"energy": -34.90464661,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:37:47.176000Z",
"spacegroup": 221
},
{
"id": "mp-1021397",
"created_at": "2022-09-04T14:46:58.771953Z",
"structure_string": "Mg12 Nb2 Sn2\n1.0\n4.988995 0.000000 0.000000\n0.000000 6.351768 0.000000\n0.000000 0.000000 10.817070\nMg Nb Sn\n12 2 2\ndirect\n0.000000 0.255327 0.084520 Mg\n0.000000 0.744673 0.084520 Mg\n0.000000 0.500000 0.833549 Mg\n0.500000 0.253881 0.918670 Mg\n0.500000 0.746119 0.918670 Mg\n0.500000 0.500000 0.665709 Mg\n0.000000 0.755327 0.584520 Mg\n0.000000 0.244673 0.584520 Mg\n0.000000 0.000000 0.333549 Mg\n0.500000 0.753881 0.418670 Mg\n0.500000 0.246119 0.418670 Mg\n0.500000 0.000000 0.165709 Mg\n0.500000 0.500000 0.167455 Nb\n0.500000 0.000000 0.667455 Nb\n0.000000 0.500000 0.326907 Sn\n0.000000 0.000000 0.826907 Sn\n",
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"elements": [
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],
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"density": 3.4631608276508876,
"density_atomic": 0.046676968972720355,
"volume": 342.7814691513272,
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"formula_full": "Mg12 Nb2 Sn2",
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}
]
}