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{
"id": "mp-752632",
"created_at": "2022-09-04T14:44:28.034292Z",
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{
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"structure_string": "Sr3 Y1 Co2 O8\n1.0\n2.705663 -6.213494 0.000000\n2.705663 6.213494 0.000000\n0.000000 0.000000 5.373127\nSr Y Co O\n3 1 2 8\ndirect\n0.644996 0.355004 0.000000 Sr\n0.357107 0.642893 0.000000 Sr\n0.855128 0.144872 0.500000 Sr\n0.135127 0.864873 0.500000 Y\n0.502148 0.497852 0.500000 Co\n0.000208 0.999792 0.000000 Co\n0.846882 0.153118 0.000000 O\n0.315894 0.684106 0.500000 O\n0.662678 0.337322 0.500000 O\n0.157794 0.842206 0.000000 O\n0.764885 0.753865 0.743742 O\n0.246135 0.235115 0.256258 O\n0.246135 0.235115 0.743742 O\n0.764885 0.753865 0.256258 O\n",
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"spacegroup": 38
},
{
"id": "mp-1225326",
"created_at": "2022-09-04T14:44:28.043015Z",
"structure_string": "Eu1 Y1 Al6 B8 O24\n1.0\n4.680831 3.647040 0.000000\n-4.680831 3.647040 0.000000\n0.000000 2.554681 10.882304\nEu Y Al B O\n1 1 6 8 24\ndirect\n0.499123 0.500877 0.000000 Eu\n0.999968 0.000032 0.500000 Y\n0.277530 0.834275 0.222647 Al\n0.778321 0.333360 0.721522 Al\n0.666640 0.221679 0.278478 Al\n0.165725 0.722470 0.777353 Al\n0.056632 0.943368 0.000000 Al\n0.555807 0.444193 0.500000 Al\n0.970857 0.412477 0.029437 B\n0.471012 0.913769 0.528749 B\n0.086231 0.528988 0.471251 B\n0.587523 0.029143 0.970563 B\n0.191887 0.307760 0.251289 B\n0.692240 0.808113 0.748711 B\n0.749908 0.749746 0.250181 B\n0.250254 0.250092 0.749819 B\n0.545487 0.136726 0.454606 O\n0.045489 0.635399 0.954860 O\n0.364601 0.954511 0.045140 O\n0.863274 0.454513 0.545394 O\n0.341292 0.159504 0.249940 O\n0.840496 0.658708 0.750060 O\n0.675795 0.527018 0.324662 O\n0.175660 0.027066 0.824198 O\n0.972934 0.824340 0.175802 O\n0.472982 0.324205 0.675338 O\n0.601206 0.898344 0.250207 O\n0.101656 0.398794 0.749793 O\n0.766438 0.357920 0.113639 O\n0.260855 0.860499 0.610205 O\n0.235748 0.386736 0.485663 O\n0.740870 0.892310 0.985726 O\n0.279976 0.535935 0.190704 O\n0.787536 0.036065 0.684962 O\n0.963935 0.212464 0.315038 O\n0.464065 0.720024 0.809296 O\n0.139501 0.739145 0.389795 O\n0.642080 0.233562 0.886361 O\n0.107690 0.259130 0.014274 O\n0.613264 0.764252 0.514337 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Eu1 Y1 Al6 B8 O24",
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{
"id": "mp-1074350",
"created_at": "2022-09-04T14:44:28.023393Z",
"structure_string": "Mg8 Si6\n1.0\n5.481718 0.000000 0.000000\n-1.940277 7.263935 0.000000\n-2.691099 -2.725303 6.761431\nMg Si\n8 6\ndirect\n0.292272 0.758669 0.316628 Mg\n0.037308 0.963345 0.031732 Mg\n0.479310 0.596105 0.676206 Mg\n0.946560 0.388308 0.884472 Mg\n0.573433 0.495688 0.053182 Mg\n0.380682 0.026256 0.752423 Mg\n0.898132 0.597651 0.529014 Mg\n0.722173 0.196733 0.201683 Mg\n0.051810 0.234121 0.567788 Si\n0.490161 0.222697 0.494747 Si\n0.424273 0.796537 0.001698 Si\n0.292441 0.374961 0.258499 Si\n0.805772 0.958775 0.653482 Si\n0.855574 0.890082 0.328295 Si\n",
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"elements": [
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"density": 2.2385779831441552,
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"volume": 269.2323610693077,
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"formula_full": "Mg8 Si6",
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"formula_anonymous": "A3B4",
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{
"id": "mp-561478",
"created_at": "2022-09-04T14:44:28.023210Z",
"structure_string": "K4 Sb4 Mo4 O20\n1.0\n11.721678 0.000000 0.000000\n0.000000 5.829244 0.000000\n0.000000 2.861318 8.855018\nK Sb Mo O\n4 4 4 20\ndirect\n0.143970 0.456991 0.107422 K\n0.356030 0.956991 0.107422 K\n0.856030 0.543009 0.892578 K\n0.643970 0.043009 0.892578 K\n0.668736 0.784977 0.536959 Sb\n0.168736 0.715023 0.463041 Sb\n0.831264 0.284977 0.536959 Sb\n0.331264 0.215023 0.463041 Sb\n0.912979 0.927786 0.216720 Mo\n0.587021 0.427786 0.216720 Mo\n0.412979 0.572214 0.783280 Mo\n0.087021 0.072214 0.783280 Mo\n0.761839 0.964054 0.648264 O\n0.947949 0.224240 0.732659 O\n0.820868 0.826856 0.383084 O\n0.552051 0.724240 0.732659 O\n0.066788 0.757428 0.831306 O\n0.052051 0.775760 0.267341 O\n0.238161 0.035946 0.351736 O\n0.433212 0.257428 0.831306 O\n0.851773 0.861257 0.060611 O\n0.447949 0.275760 0.267341 O\n0.351773 0.638743 0.939389 O\n0.320868 0.673144 0.616916 O\n0.933212 0.242572 0.168694 O\n0.679132 0.326856 0.383084 O\n0.738161 0.464054 0.648264 O\n0.566788 0.742572 0.168694 O\n0.648227 0.361257 0.060611 O\n0.261839 0.535946 0.351736 O\n0.148227 0.138743 0.939389 O\n0.179132 0.173144 0.616916 O\n",
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"formula_full": "K4 Sb4 Mo4 O20",
"formula_reduced": "KSbMoO5",
"formula_anonymous": "ABCD5",
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{
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"structure_string": "Tb1 Ag1\n1.0\n3.660131 0.000000 0.000000\n0.000000 3.660131 0.000000\n0.000000 0.000000 3.660131\nTb Ag\n1 1\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Ag\n",
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{
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"structure_string": "Tm2 Cu1 Os1\n1.0\n0.000000 3.385347 3.385347\n3.385347 0.000000 3.385347\n3.385347 3.385347 0.000000\nTm Cu Os\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Tm\n0.250000 0.250000 0.250000 Tm\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Os\n",
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{
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{
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"structure_string": "Cr1 Co5 O12\n1.0\n4.265236 2.460022 0.000000\n-4.265236 2.460022 0.000000\n0.000000 0.014634 9.796119\nCr Co O\n1 5 12\ndirect\n0.000000 0.000000 0.000000 Cr\n0.833379 0.166621 0.500000 Co\n0.333399 0.666601 0.000000 Co\n0.666601 0.333399 0.000000 Co\n0.166621 0.833379 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.999624 0.340180 0.901578 O\n0.659820 0.000376 0.098422 O\n0.833124 0.499875 0.596843 O\n0.499875 0.833124 0.596843 O\n0.500125 0.166876 0.403157 O\n0.833548 0.833548 0.403154 O\n0.166876 0.500125 0.403157 O\n0.340180 0.999624 0.901578 O\n0.659919 0.659919 0.901696 O\n0.000376 0.659820 0.098422 O\n0.340081 0.340081 0.098304 O\n0.166452 0.166452 0.596846 O\n",
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{
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{
"id": "mp-1173467",
"created_at": "2022-09-04T14:44:28.093857Z",
"structure_string": "Rb2 Na2 Mg10 Si24 O60\n1.0\n5.113514 -8.856866 0.000000\n5.113514 8.856866 0.000000\n0.000000 0.000000 14.614221\nRb Na Mg Si O\n2 2 10 24 60\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.333333 0.666667 0.750000 Na\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.002847 Mg\n0.333333 0.666667 0.497153 Mg\n0.666667 0.333333 0.502847 Mg\n0.666667 0.333333 0.997153 Mg\n0.500440 0.500440 0.000000 Mg\n0.499560 0.000000 0.000000 Mg\n0.000000 0.499560 0.000000 Mg\n0.500440 0.500440 0.500000 Mg\n0.499560 0.000000 0.500000 Mg\n0.000000 0.499560 0.500000 Mg\n0.760013 0.643636 0.858484 Si\n0.356364 0.116377 0.858484 Si\n0.883623 0.239987 0.858484 Si\n0.760013 0.643636 0.641516 Si\n0.356364 0.116377 0.641516 Si\n0.883623 0.239987 0.641516 Si\n0.643636 0.760013 0.358484 Si\n0.116377 0.356364 0.358484 Si\n0.239987 0.883623 0.358484 Si\n0.643636 0.760013 0.141516 Si\n0.116377 0.356364 0.141516 Si\n0.239987 0.883623 0.141516 Si\n0.238417 0.353471 0.640845 Si\n0.646529 0.884945 0.640845 Si\n0.115055 0.761583 0.640845 Si\n0.238417 0.353471 0.859155 Si\n0.646529 0.884945 0.859155 Si\n0.115055 0.761583 0.859155 Si\n0.353471 0.238417 0.140845 Si\n0.884945 0.646529 0.140845 Si\n0.761583 0.115055 0.140845 Si\n0.353471 0.238417 0.359155 Si\n0.884945 0.646529 0.359155 Si\n0.761583 0.115055 0.359155 Si\n0.735747 0.602857 0.750000 O\n0.397143 0.132891 0.750000 O\n0.867109 0.264253 0.750000 O\n0.602857 0.735747 0.250000 O\n0.132891 0.397143 0.250000 O\n0.264253 0.867109 0.250000 O\n0.264318 0.401330 0.750000 O\n0.598670 0.862989 0.750000 O\n0.137011 0.735682 0.750000 O\n0.401330 0.264318 0.250000 O\n0.862989 0.598670 0.250000 O\n0.735682 0.137011 0.250000 O\n0.655691 0.500984 0.921635 O\n0.499016 0.154706 0.921635 O\n0.845294 0.344309 0.921635 O\n0.655691 0.500984 0.578365 O\n0.499016 0.154706 0.578365 O\n0.845294 0.344309 0.578365 O\n0.500984 0.655691 0.421635 O\n0.154706 0.499016 0.421635 O\n0.344309 0.845294 0.421635 O\n0.500984 0.655691 0.078365 O\n0.154706 0.499016 0.078365 O\n0.344309 0.845294 0.078365 O\n0.344434 0.500906 0.580976 O\n0.499094 0.843528 0.580976 O\n0.156472 0.655566 0.580976 O\n0.344434 0.500906 0.919024 O\n0.499094 0.843528 0.919024 O\n0.156472 0.655566 0.919024 O\n0.500906 0.344434 0.080976 O\n0.843528 0.499094 0.080976 O\n0.655566 0.156472 0.080976 O\n0.500906 0.344434 0.419024 O\n0.843528 0.499094 0.419024 O\n0.655566 0.156472 0.419024 O\n0.941241 0.721239 0.881698 O\n0.278761 0.220002 0.881698 O\n0.779998 0.058759 0.881698 O\n0.941241 0.721239 0.618302 O\n0.278761 0.220002 0.618302 O\n0.779998 0.058759 0.618302 O\n0.721239 0.941241 0.381698 O\n0.220002 0.278761 0.381698 O\n0.058759 0.779998 0.381698 O\n0.721239 0.941241 0.118302 O\n0.220002 0.278761 0.118302 O\n0.058759 0.779998 0.118302 O\n0.057444 0.278171 0.618537 O\n0.721829 0.779273 0.618537 O\n0.220727 0.942556 0.618537 O\n0.057444 0.278171 0.881463 O\n0.721829 0.779273 0.881463 O\n0.220727 0.942556 0.881463 O\n0.278171 0.057444 0.118537 O\n0.779273 0.721829 0.118537 O\n0.942556 0.220727 0.118537 O\n0.278171 0.057444 0.381463 O\n0.779273 0.721829 0.381463 O\n0.942556 0.220727 0.381463 O\n",
"nsites": 98,
"nelements": 5,
"elements": [
"Rb",
"Na",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-Na-O-Rb-Si",
"density": 2.626737494466929,
"density_atomic": 0.07403223931922544,
"volume": 1323.7476118671232,
"volume_molar": 8.134484132018022,
"formula_full": "Rb2 Na2 Mg10 Si24 O60",
"formula_reduced": "RbNaMg5(Si2O5)6",
"formula_anonymous": "ABC5D12E30",
"energy": -760.10325011,
"energy_per_atom": -7.756155613367347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -718.88325011,
"band_gap": 4.792400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3044375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.019000Z",
"spacegroup": 190
},
{
"id": "mp-1094430",
"created_at": "2022-09-04T14:44:28.141223Z",
"structure_string": "Mg1 Zn3\n1.0\n-1.460979 2.423608 4.695450\n1.460979 -2.423608 4.695450\n1.460979 2.423608 -4.695450\nMg Zn\n1 3\ndirect\n0.336646 0.000000 0.336646 Mg\n0.830951 0.500000 0.330951 Zn\n0.248101 0.248567 0.999534 Zn\n0.750968 0.751433 0.999534 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 5.506519114635221,
"density_atomic": 0.060147340462923506,
"volume": 66.50335607882299,
"volume_molar": 10.012314282976844,
"formula_full": "Mg1 Zn3",
"formula_reduced": "MgZn3",
"formula_anonymous": "AB3",
"energy": -5.46385219,
"energy_per_atom": -1.3659630475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.46385219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.68e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.050000Z",
"spacegroup": 44
}
]
}