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{
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{
"id": "mp-1227439",
"created_at": "2022-09-04T14:39:06.732755Z",
"structure_string": "Bi4 Te3 Se3\n1.0\n2.156499 10.429061 0.000000\n-2.156499 10.429061 0.000000\n0.000000 0.877761 7.418266\nBi Te Se\n4 3 3\ndirect\n0.092422 0.092422 0.298260 Bi\n0.592731 0.592731 0.807720 Bi\n0.410939 0.410939 0.197121 Bi\n0.909179 0.909179 0.695858 Bi\n0.178538 0.178538 0.609017 Te\n0.823342 0.823342 0.389091 Te\n0.323739 0.323739 0.893684 Te\n0.000428 0.000428 0.999086 Se\n0.502615 0.502615 0.499119 Se\n0.666068 0.666068 0.111045 Se\n",
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"formula_full": "Bi4 Te3 Se3",
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{
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"elements": [
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"volume": 176.12945700645253,
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"formula_full": "Sm1 Fe12",
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},
{
"id": "mp-755810",
"created_at": "2022-09-04T14:39:06.726537Z",
"structure_string": "Eu1 Zr4 O9\n1.0\n-1.791094 2.626238 9.536235\n1.791094 -2.626238 9.536235\n1.791094 2.626238 -9.536235\nEu Zr O\n1 4 9\ndirect\n0.465674 0.500000 0.965674 Eu\n0.721786 0.696369 0.025417 Zr\n0.915230 0.888400 0.026830 Zr\n0.329047 0.303631 0.025417 Zr\n0.138430 0.111600 0.026830 Zr\n0.671928 0.400881 0.271047 O\n0.569901 0.799718 0.770184 O\n0.870166 0.599119 0.271047 O\n0.068110 0.796872 0.271237 O\n0.970466 0.200282 0.770184 O\n0.155254 0.389963 0.765291 O\n0.375328 0.610037 0.765291 O\n0.474365 0.203128 0.271237 O\n0.132106 0.000000 0.132106 O\n",
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"elements": [
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],
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"formula_full": "Eu1 Zr4 O9",
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"spacegroup": 44
},
{
"id": "mp-1661499",
"created_at": "2022-09-04T14:39:06.723135Z",
"structure_string": "Li8 Co6 Sb10 O32\n1.0\n-3.093937 5.361230 -0.000210\n-9.341986 -5.395938 -0.002895\n3.126311 5.379447 10.438607\nLi Co Sb O\n8 6 10 32\ndirect\n0.552833 0.785242 0.894526 Li\n0.047163 0.295720 0.905767 Li\n0.506698 0.491372 0.987021 Li\n0.009382 0.016009 0.981328 Li\n0.748554 0.246516 0.502952 Li\n0.246733 0.753670 0.506412 Li\n0.303937 0.375663 0.392243 Li\n0.828365 0.848503 0.342902 Li\n0.892971 0.282931 0.213853 Co\n0.397315 0.771997 0.204835 Co\n0.388016 0.437968 0.716229 Co\n0.882718 0.941759 0.727042 Co\n0.895737 0.437980 0.716038 Co\n0.390517 0.941703 0.726968 Co\n0.739447 0.579119 0.520718 Sb\n0.238089 0.078875 0.523913 Sb\n0.139675 0.686248 0.720834 Sb\n0.633917 0.192966 0.732463 Sb\n0.014361 0.640474 0.971259 Sb\n0.507293 0.153408 0.985973 Sb\n0.141265 0.520538 0.213297 Sb\n0.643227 0.025885 0.205043 Sb\n0.646161 0.520818 0.213205 Sb\n0.151785 0.025903 0.204845 Sb\n0.845347 0.650443 0.310193 O\n0.346945 0.154945 0.305924 O\n0.947739 0.394224 0.104770 O\n0.452261 0.899096 0.095432 O\n0.342217 0.646980 0.316535 O\n0.845594 0.157004 0.309263 O\n0.094502 0.894654 0.812079 O\n0.593715 0.397610 0.812732 O\n0.452585 0.377624 0.095034 O\n0.953791 0.923952 0.092093 O\n0.698640 0.450926 0.601888 O\n0.193847 0.959515 0.611359 O\n0.194271 0.478843 0.612656 O\n0.681682 0.988145 0.636775 O\n0.076530 0.437407 0.843963 O\n0.568885 0.952341 0.862288 O\n0.958272 0.715523 0.613566 O\n0.457008 0.209621 0.616811 O\n0.427771 0.715488 0.613125 O\n0.926721 0.209391 0.616842 O\n0.083061 0.419265 0.314796 O\n0.591411 0.916807 0.299212 O\n0.602139 0.419480 0.314618 O\n0.108331 0.916264 0.298350 O\n0.302684 0.664053 0.838696 O\n0.784792 0.179351 0.864366 O\n0.858992 0.664307 0.838830 O\n0.351383 0.179024 0.864517 O\n0.704685 0.131982 0.093197 O\n0.227920 0.609745 0.101376 O\n0.202083 0.132241 0.093301 O\n0.670790 0.610326 0.101438 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-Li-O-Sb",
"density": 5.095332510149663,
"density_atomic": 0.08034520663991573,
"volume": 696.9924198586731,
"volume_molar": 7.4953329661463375,
"formula_full": "Li8 Co6 Sb10 O32",
"formula_reduced": "Li4Co3Sb5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -361.75243145,
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"updated_at": "2021-11-28T01:34:24.252000Z",
"spacegroup": 8
},
{
"id": "mp-1221567",
"created_at": "2022-09-04T14:39:06.722097Z",
"structure_string": "Mn1 Pt2\n1.0\n1.429202 -2.475451 0.000000\n1.429202 2.475451 0.000000\n0.000000 0.000000 6.532504\nMn Pt\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.683794 Pt\n0.666667 0.333333 0.316206 Pt\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Mn-Pt",
"density": 15.990239202292132,
"density_atomic": 0.06490282869257662,
"volume": 46.2229468334888,
"volume_molar": 9.278703072442195,
"formula_full": "Mn1 Pt2",
"formula_reduced": "MnPt2",
"formula_anonymous": "AB2",
"energy": -21.87387192,
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"updated_at": "2021-11-28T01:34:36.936000Z",
"spacegroup": 164
},
{
"id": "mp-1218883",
"created_at": "2022-09-04T14:39:06.719864Z",
"structure_string": "Sr2 Ce1 Eu1 Cu2 Ru1 O10\n1.0\n2.757917 2.754192 0.000000\n-2.757917 2.754192 0.000000\n0.000000 2.744289 14.470642\nSr Ce Eu Cu Ru O\n2 1 1 2 1 10\ndirect\n0.575212 0.575212 0.841196 Sr\n0.417173 0.417173 0.152500 Sr\n0.293366 0.293366 0.412160 Ce\n0.704135 0.704135 0.590787 Eu\n0.141137 0.141137 0.713880 Cu\n0.854858 0.854858 0.286073 Cu\n0.972774 0.972774 0.000318 Ru\n0.062765 0.062765 0.866099 O\n0.926074 0.926074 0.136416 O\n0.645883 0.146563 0.704518 O\n0.146563 0.645883 0.704518 O\n0.348206 0.848898 0.299535 O\n0.848898 0.348206 0.299535 O\n0.752719 0.252706 0.494105 O\n0.252706 0.752719 0.494105 O\n0.474413 0.954117 0.002127 O\n0.954117 0.474413 0.002127 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
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"O"
],
"chemical_system": "Ce-Cu-Eu-O-Ru-Sr",
"density": 6.461952007932866,
"density_atomic": 0.07733137317971936,
"volume": 219.83315827706465,
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"formula_full": "Sr2 Ce1 Eu1 Cu2 Ru1 O10",
"formula_reduced": "Sr2CeEuCu2RuO10",
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"spacegroup": 8
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{
"id": "mp-1215921",
"created_at": "2022-09-04T14:39:06.719128Z",
"structure_string": "Y1 Ho1 C4\n1.0\n2.590801 -3.100822 0.000000\n2.590801 3.100822 0.000000\n0.000000 0.000000 5.181218\nY Ho C\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Ho\n0.604837 0.395163 0.000000 C\n0.105169 0.894831 0.500000 C\n0.894831 0.105169 0.500000 C\n0.395163 0.604837 0.000000 C\n",
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{
"id": "mp-1073493",
"created_at": "2022-09-04T14:39:06.717315Z",
"structure_string": "Mg8 Si16\n1.0\n6.223385 0.000000 0.000000\n-0.090206 6.861777 0.000000\n-0.271809 -0.050732 10.259640\nMg Si\n8 16\ndirect\n0.681324 0.891020 0.130395 Mg\n0.434025 0.130884 0.625854 Mg\n0.725386 0.453633 0.353299 Mg\n0.112601 0.327484 0.897888 Mg\n0.266542 0.529308 0.406677 Mg\n0.628341 0.444791 0.863494 Mg\n0.184676 0.976449 0.116027 Mg\n0.942573 0.242700 0.608828 Mg\n0.905397 0.273576 0.134911 Si\n0.621341 0.511754 0.604986 Si\n0.944156 0.819446 0.357345 Si\n0.299645 0.731162 0.883567 Si\n0.038746 0.161485 0.347556 Si\n0.439334 0.071519 0.904950 Si\n0.018699 0.609823 0.166962 Si\n0.761820 0.838695 0.637141 Si\n0.560590 0.841066 0.416319 Si\n0.927908 0.723465 0.935048 Si\n0.520425 0.271362 0.111245 Si\n0.256901 0.533404 0.677661 Si\n0.390784 0.600259 0.109169 Si\n0.132873 0.837826 0.575817 Si\n0.425702 0.153441 0.328019 Si\n0.799842 0.025288 0.837592 Si\n",
"nsites": 24,
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"elements": [
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{
"id": "mp-756673",
"created_at": "2022-09-04T14:39:06.715939Z",
"structure_string": "Li9 Cr5 Si2 O16\n1.0\n11.549264 0.000000 0.000000\n0.000000 5.050630 0.000000\n0.000000 1.673960 4.784219\nLi Cr Si O\n9 5 2 16\ndirect\n0.382515 0.000000 0.000000 Li\n0.123920 0.000000 0.000000 Li\n0.257387 0.500000 0.000000 Li\n0.876080 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.617485 0.000000 0.000000 Li\n0.742613 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.259267 0.000000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.129932 0.500000 0.500000 Cr\n0.740733 0.000000 0.500000 Cr\n0.870068 0.500000 0.500000 Cr\n0.382984 0.500000 0.500000 Si\n0.617016 0.500000 0.500000 Si\n0.374588 0.722292 0.712294 O\n0.127740 0.758922 0.728437 O\n0.265167 0.730331 0.281363 O\n0.000000 0.739051 0.272397 O\n0.265167 0.269669 0.718637 O\n0.872260 0.758922 0.728437 O\n0.374588 0.277708 0.287706 O\n0.000000 0.260949 0.727603 O\n0.625412 0.722292 0.712294 O\n0.734833 0.730331 0.281363 O\n0.127740 0.241078 0.271563 O\n0.872260 0.241078 0.271563 O\n0.734833 0.269669 0.718637 O\n0.500000 0.706550 0.285952 O\n0.625412 0.277708 0.287706 O\n0.500000 0.293450 0.714048 O\n",
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"volume": 279.06856188852765,
"volume_molar": 5.251844254323391,
"formula_full": "Li9 Cr5 Si2 O16",
"formula_reduced": "Li9Cr5(SiO8)2",
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"spacegroup": 10
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{
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"created_at": "2022-09-04T14:39:06.700144Z",
"structure_string": "Ce6 Sc2\n1.0\n3.409336 -5.905142 0.000000\n3.409336 5.905142 0.000000\n0.000000 0.000000 5.598210\nCe Sc\n6 2\ndirect\n0.172686 0.345371 0.250000 Ce\n0.654629 0.827314 0.250000 Ce\n0.172686 0.827314 0.250000 Ce\n0.827314 0.654629 0.750000 Ce\n0.345371 0.172686 0.750000 Ce\n0.827314 0.172686 0.750000 Ce\n0.333333 0.666667 0.750000 Sc\n0.666667 0.333333 0.250000 Sc\n",
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{
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"created_at": "2022-09-04T14:39:06.697596Z",
"structure_string": "Ag2 N2 O6\n1.0\n5.928524 -2.619199 0.000000\n5.928524 2.619199 0.000000\n4.771372 0.000000 4.386526\nAg N O\n2 2 6\ndirect\n0.999109 0.999109 0.999109 Ag\n0.499109 0.499109 0.499109 Ag\n0.222373 0.222373 0.222373 N\n0.722373 0.722373 0.722373 N\n0.988580 0.663248 0.513598 O\n0.163248 0.488580 0.013598 O\n0.663248 0.513598 0.988580 O\n0.513598 0.988580 0.663248 O\n0.013598 0.163248 0.488580 O\n0.488580 0.013598 0.163248 O\n",
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"nelements": 3,
"elements": [
"Ag",
"N",
"O"
],
"chemical_system": "Ag-N-O",
"density": 4.141311737454717,
"density_atomic": 0.07340644935134241,
"volume": 136.22781224763224,
"volume_molar": 8.203830607820935,
"formula_full": "Ag2 N2 O6",
"formula_reduced": "AgNO3",
"formula_anonymous": "ABC3",
"energy": -58.85683233,
"energy_per_atom": -5.885683233,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.73483233,
"band_gap": 1.8539,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000654,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.762000Z",
"spacegroup": 161
},
{
"id": "mp-1100452",
"created_at": "2022-09-04T14:39:06.697327Z",
"structure_string": "Mg6 Si6\n1.0\n2.272683 4.963296 0.000000\n-2.272683 4.963296 0.000000\n0.000000 1.203176 9.692496\nMg Si\n6 6\ndirect\n0.090108 0.090108 0.874229 Mg\n0.909892 0.909892 0.125771 Mg\n0.442683 0.442683 0.355578 Mg\n0.557317 0.557317 0.644422 Mg\n0.206550 0.206550 0.165720 Mg\n0.793450 0.793450 0.834280 Mg\n0.258596 0.258596 0.634501 Si\n0.117633 0.117633 0.450033 Si\n0.414318 0.414318 0.915321 Si\n0.585682 0.585682 0.084679 Si\n0.741404 0.741404 0.365499 Si\n0.882367 0.882367 0.549967 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Si"
],
"chemical_system": "Mg-Si",
"density": 2.387141842461987,
"density_atomic": 0.05487904942445585,
"volume": 218.66267958082412,
"volume_molar": 10.973478628287506,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -40.93609304,
"energy_per_atom": -3.411341086666667,
"energy_above_hull": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 0.01984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.332000Z",
"spacegroup": 12
}
]
}