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{
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{
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{
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"structure_string": "Mn1 Sn1 B2 O6\n1.0\n4.409406 0.001385 3.907045\n1.759066 4.043334 3.907045\n0.002113 0.001385 5.891338\nMn Sn B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.499999 Sn\n0.755429 0.755429 0.755429 B\n0.244572 0.244571 0.244571 B\n0.046766 0.742095 0.473486 O\n0.742094 0.473486 0.046767 O\n0.526513 0.953233 0.257906 O\n0.473485 0.046767 0.742094 O\n0.953235 0.257905 0.526512 O\n0.257905 0.526514 0.953234 O\n",
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{
"id": "mp-1222343",
"created_at": "2022-09-04T14:41:45.587309Z",
"structure_string": "Li1 Zn1 Fe1 O3\n1.0\n-1.506718 2.098597 4.549039\n1.506718 -2.098597 4.549039\n1.506718 2.098597 -4.549039\nLi Zn Fe O\n1 1 1 3\ndirect\n0.999441 0.999441 0.000000 Li\n0.663607 0.663607 0.000000 Zn\n0.336438 0.336438 0.000000 Fe\n0.490256 0.990256 0.500000 O\n0.179582 0.679582 0.500000 O\n0.830675 0.330675 0.500000 O\n",
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{
"id": "mp-555914",
"created_at": "2022-09-04T14:41:33.709614Z",
"structure_string": "K8 Ca4 P8 O28\n1.0\n5.745482 0.000000 0.000000\n0.000000 9.932116 0.000000\n0.000000 6.692812 12.787443\nK Ca P O\n8 4 8 28\ndirect\n0.731083 0.465652 0.177882 K\n0.238001 0.987004 0.140056 K\n0.768917 0.465652 0.677882 K\n0.268917 0.534348 0.822118 K\n0.261999 0.987004 0.640056 K\n0.761999 0.012996 0.859944 K\n0.738001 0.012996 0.359944 K\n0.231083 0.534348 0.322118 K\n0.238423 0.732883 0.518318 Ca\n0.261577 0.732883 0.018318 Ca\n0.761577 0.267117 0.481682 Ca\n0.738423 0.267117 0.981682 Ca\n0.755161 0.828163 0.641448 P\n0.255161 0.171837 0.858552 P\n0.780077 0.678682 0.874136 P\n0.719923 0.678682 0.374136 P\n0.280077 0.321318 0.625864 P\n0.219923 0.321318 0.125864 P\n0.744839 0.828163 0.141448 P\n0.244839 0.171837 0.358552 P\n0.603012 0.696901 0.946332 O\n0.704008 0.817385 0.757683 O\n0.261942 0.470408 0.632406 O\n0.103012 0.303099 0.553668 O\n0.795992 0.817385 0.257683 O\n0.970924 0.281019 0.109279 O\n0.204008 0.182615 0.742317 O\n0.236762 0.000074 0.429631 O\n0.738058 0.529592 0.367594 O\n0.455079 0.249309 0.378775 O\n0.736762 0.999926 0.070369 O\n0.029076 0.718981 0.890721 O\n0.896988 0.696901 0.446332 O\n0.544921 0.750691 0.621225 O\n0.012438 0.251382 0.352438 O\n0.487562 0.251382 0.852438 O\n0.044921 0.249309 0.878775 O\n0.987562 0.748618 0.647562 O\n0.295992 0.182615 0.242317 O\n0.512438 0.748618 0.147562 O\n0.529076 0.281019 0.609279 O\n0.396988 0.303099 0.053668 O\n0.470924 0.718981 0.390721 O\n0.761942 0.529592 0.867594 O\n0.263238 0.000074 0.929631 O\n0.763238 0.999926 0.570369 O\n0.238058 0.470408 0.132406 O\n0.955079 0.750691 0.121225 O\n",
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"formula_full": "K8 Ca4 P8 O28",
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{
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"created_at": "2022-09-04T14:41:36.885046Z",
"structure_string": "Y4 Ti3 Sn1 O14\n1.0\n6.292066 -3.629802 0.000000\n6.292066 3.629802 0.000000\n4.198085 0.000000 5.928038\nY Ti Sn O\n4 3 1 14\ndirect\n0.500000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Sn\n0.624017 0.624017 0.624017 O\n0.375983 0.375983 0.375983 O\n0.911634 0.911634 0.344622 O\n0.344622 0.911634 0.911634 O\n0.911634 0.344622 0.911634 O\n0.324717 0.324717 0.919562 O\n0.919562 0.324717 0.324717 O\n0.324717 0.919562 0.324717 O\n0.088366 0.088366 0.655378 O\n0.655378 0.088366 0.088366 O\n0.088366 0.655378 0.088366 O\n0.675283 0.675283 0.080438 O\n0.080438 0.675283 0.675283 O\n0.675283 0.080438 0.675283 O\n",
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{
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"structure_string": "Li2 Ge1 Sb2 Te5\n1.0\n18.010370 -2.167643 0.000000\n18.010370 2.167643 0.000000\n17.749482 0.000000 3.745393\nLi Ge Sb Te\n2 1 2 5\ndirect\n0.411753 0.411753 0.411753 Li\n0.786680 0.786680 0.786680 Li\n0.005637 0.005637 0.005637 Ge\n0.195702 0.195702 0.195702 Sb\n0.602582 0.602582 0.602582 Sb\n0.301402 0.301402 0.301402 Te\n0.496933 0.496933 0.496933 Te\n0.899677 0.899677 0.899677 Te\n0.698768 0.698768 0.698768 Te\n0.100867 0.100867 0.100867 Te\n",
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{
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{
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"updated_at": "2021-11-28T01:35:25.882000Z",
"spacegroup": 4
},
{
"id": "mp-1218687",
"created_at": "2022-09-04T14:41:33.941229Z",
"structure_string": "Sr4 La1 Co5 O15\n1.0\n2.729183 8.257701 0.000000\n-2.729183 8.257701 0.000000\n0.000000 1.854201 6.447548\nSr La Co O\n4 1 5 15\ndirect\n0.099644 0.099644 0.099861 Sr\n0.700158 0.700158 0.697777 Sr\n0.299842 0.299842 0.302223 Sr\n0.900356 0.900356 0.900139 Sr\n0.500000 0.500000 0.500000 La\n0.899381 0.899381 0.400106 Co\n0.500000 0.500000 0.000000 Co\n0.100619 0.100619 0.599894 Co\n0.701813 0.701813 0.199743 Co\n0.298187 0.298187 0.800257 Co\n0.697828 0.200975 0.212717 O\n0.302172 0.799025 0.787283 O\n0.891086 0.399825 0.398132 O\n0.500000 0.000000 0.000000 O\n0.108914 0.600175 0.601868 O\n0.799634 0.799634 0.306348 O\n0.405942 0.405942 0.900804 O\n0.000000 0.000000 0.500000 O\n0.594058 0.594058 0.099196 O\n0.200366 0.200366 0.693652 O\n0.600175 0.108914 0.601868 O\n0.200975 0.697828 0.212717 O\n0.799025 0.302172 0.787283 O\n0.399825 0.891086 0.398132 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 25,
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"elements": [
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],
"chemical_system": "Co-La-O-Sr",
"density": 5.851277087355872,
"density_atomic": 0.08602478937774183,
"volume": 290.6139053735194,
"volume_molar": 7.000471379890618,
"formula_full": "Sr4 La1 Co5 O15",
"formula_reduced": "Sr4La(CoO3)5",
"formula_anonymous": "AB4C5D15",
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"energy_per_atom": -6.9559109084,
"energy_above_hull": null,
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},
{
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"created_at": "2022-09-04T14:41:33.970249Z",
"structure_string": "Li1 Mn3 Cr1 O8\n1.0\n2.920522 5.074926 0.000000\n-2.920522 5.074926 0.000000\n0.000000 3.393174 5.095710\nLi Mn Cr O\n1 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Cr\n0.725060 0.232301 0.805150 O\n0.232301 0.725060 0.805150 O\n0.264471 0.264471 0.198794 O\n0.765488 0.765488 0.189451 O\n0.234512 0.234512 0.810549 O\n0.735529 0.735529 0.801207 O\n0.767699 0.274940 0.194850 O\n0.274940 0.767699 0.194850 O\n",
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"elements": [
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],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.866819554704907,
"density_atomic": 0.08606339153942252,
"volume": 151.05144902458522,
"volume_molar": 6.997331446369362,
"formula_full": "Li1 Mn3 Cr1 O8",
"formula_reduced": "LiMn3CrO8",
"formula_anonymous": "ABC3D8",
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"updated_at": "2021-11-28T01:35:24.938000Z",
"spacegroup": 12
}
]
}