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{
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{
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{
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"structure_string": "Th9 Mo18 O72\n1.0\n8.997565 -15.584239 0.000000\n8.997565 15.584239 0.000000\n0.000000 0.000000 6.305789\nTh Mo O\n9 18 72\ndirect\n0.333732 0.000318 0.246851 Th\n0.999682 0.333414 0.246851 Th\n0.666667 0.333333 0.496320 Th\n0.000318 0.666586 0.753149 Th\n0.333333 0.666667 0.503680 Th\n0.666268 0.999682 0.753149 Th\n0.666586 0.666268 0.246851 Th\n0.333414 0.333732 0.753149 Th\n0.000000 0.000000 0.000000 Th\n0.102603 0.503816 0.742873 Mo\n0.170444 0.734423 0.240959 Mo\n0.265577 0.436021 0.240959 Mo\n0.231167 0.164799 0.257673 Mo\n0.164799 0.933632 0.742327 Mo\n0.066368 0.231167 0.742327 Mo\n0.829556 0.265577 0.759041 Mo\n0.563979 0.829556 0.240959 Mo\n0.401213 0.897397 0.742873 Mo\n0.503816 0.401213 0.257127 Mo\n0.496184 0.598787 0.742873 Mo\n0.598787 0.102603 0.257127 Mo\n0.835201 0.066368 0.257673 Mo\n0.897397 0.496184 0.257127 Mo\n0.734423 0.563979 0.759041 Mo\n0.436021 0.170444 0.759041 Mo\n0.768833 0.835201 0.742327 Mo\n0.933632 0.768833 0.257673 Mo\n0.546952 0.253352 0.706079 O\n0.587654 0.372602 0.282886 O\n0.757784 0.787185 0.487515 O\n0.036109 0.119388 0.792449 O\n0.216906 0.847307 0.220698 O\n0.881856 0.179348 0.238920 O\n0.632151 0.082021 0.007720 O\n0.630401 0.783094 0.220698 O\n0.083279 0.963891 0.792449 O\n0.297492 0.118144 0.238920 O\n0.702508 0.881856 0.761080 O\n0.242216 0.212815 0.512485 O\n0.654089 0.081789 0.463997 O\n0.917979 0.550129 0.007720 O\n0.696606 0.599181 0.541260 O\n0.453048 0.746648 0.293921 O\n0.246606 0.983966 0.940050 O\n0.549044 0.513612 0.287008 O\n0.303394 0.400819 0.458740 O\n0.599181 0.902575 0.458740 O\n0.550129 0.632151 0.992280 O\n0.570749 0.887217 0.003026 O\n0.572300 0.654089 0.536003 O\n0.215052 0.587654 0.717114 O\n0.513612 0.964568 0.712992 O\n0.784948 0.412346 0.282886 O\n0.029401 0.242216 0.487515 O\n0.345911 0.918211 0.536003 O\n0.427700 0.345911 0.463997 O\n0.706400 0.453048 0.706079 O\n0.880612 0.916721 0.792449 O\n0.916721 0.036109 0.207551 O\n0.783094 0.152693 0.779302 O\n0.118144 0.820652 0.761080 O\n0.887217 0.316469 0.996974 O\n0.035432 0.549044 0.712992 O\n0.316469 0.429251 0.003026 O\n0.450956 0.486388 0.712992 O\n0.983966 0.737360 0.059950 O\n0.449871 0.367849 0.007720 O\n0.372602 0.784948 0.717114 O\n0.970599 0.757784 0.512485 O\n0.369599 0.216906 0.779302 O\n0.847307 0.630401 0.779302 O\n0.918211 0.572300 0.463997 O\n0.787185 0.029401 0.512485 O\n0.081789 0.427700 0.536003 O\n0.737360 0.753394 0.940050 O\n0.293600 0.546952 0.293921 O\n0.119388 0.083279 0.207551 O\n0.097425 0.696606 0.458740 O\n0.400819 0.097425 0.541260 O\n0.016034 0.262640 0.940050 O\n0.253352 0.706400 0.293921 O\n0.964568 0.450956 0.287008 O\n0.746648 0.293600 0.706079 O\n0.429251 0.112783 0.996974 O\n0.683531 0.570749 0.996974 O\n0.112783 0.683531 0.003026 O\n0.963891 0.880612 0.207551 O\n0.367849 0.917979 0.992280 O\n0.152693 0.369599 0.220698 O\n0.820652 0.702508 0.238920 O\n0.486388 0.035432 0.287008 O\n0.753394 0.016034 0.059950 O\n0.412346 0.627398 0.717114 O\n0.179348 0.297492 0.761080 O\n0.627398 0.215052 0.282886 O\n0.262640 0.246606 0.059950 O\n0.902575 0.303394 0.541260 O\n0.212815 0.970599 0.487515 O\n0.082021 0.449871 0.992280 O\n",
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"structure_string": "Nd4 Mo31 O56\n1.0\n11.736151 -0.315887 11.630526\n5.076892 8.052766 5.042917\n-0.817965 -0.145517 12.441995\nNd Mo O\n4 31 56\ndirect\n0.300895 0.980474 0.495029 Nd\n0.553775 0.473525 0.988923 Nd\n0.798761 0.980706 0.507748 Nd\n0.032918 0.443404 0.014454 Nd\n0.007200 0.010745 0.141162 Mo\n0.024788 0.117357 0.372431 Mo\n0.250682 0.246745 0.147555 Mo\n0.141318 0.621763 0.132206 Mo\n0.015207 0.229667 0.871428 Mo\n0.502353 0.008284 0.143779 Mo\n0.001980 0.599784 0.651783 Mo\n0.255661 0.373597 0.375272 Mo\n0.155499 0.739139 0.353767 Mo\n0.256074 0.333510 0.644800 Mo\n0.526469 0.119769 0.371246 Mo\n0.130220 0.735902 0.628075 Mo\n0.410100 0.505767 0.348769 Mo\n0.385993 0.865442 0.133611 Mo\n0.400503 0.099059 0.856626 Mo\n0.390453 0.459167 0.635569 Mo\n0.756251 0.258247 0.140372 Mo\n0.151552 0.834100 0.855578 Mo\n0.510462 0.238136 0.875189 Mo\n0.506360 0.599281 0.642144 Mo\n0.277896 0.958332 0.869353 Mo\n0.765367 0.368895 0.368925 Mo\n0.656928 0.742374 0.337189 Mo\n0.754731 0.333167 0.644689 Mo\n0.635115 0.740684 0.621478 Mo\n0.898406 0.510026 0.357741 Mo\n0.883323 0.874824 0.129994 Mo\n0.905348 0.094660 0.851822 Mo\n0.893641 0.457177 0.632339 Mo\n0.649723 0.817068 0.869576 Mo\n0.769797 0.963479 0.874468 Mo\n0.082344 0.166118 0.990991 O\n0.221444 0.276625 -0.000064 O\n0.207412 0.075556 0.242369 O\n0.079922 0.457962 0.248910 O\n0.316574 0.392904 0.034152 O\n0.075496 0.426103 0.532398 O\n0.303709 0.188842 0.289742 O\n0.188182 0.813069 0.000796 O\n0.201205 0.015549 0.747204 O\n0.208129 0.561689 0.255479 O\n0.059128 0.409626 0.786795 O\n0.072918 0.954558 0.260933 O\n0.328186 0.179927 0.494049 O\n0.578191 0.161685 0.001806 O\n0.435677 0.343289 0.267819 O\n0.098894 0.892990 0.482910 O\n0.336825 0.125215 0.747584 O\n0.353624 0.677386 0.206587 O\n0.194929 0.518778 0.748337 O\n0.733447 0.276763 0.991371 O\n0.438397 0.312835 0.498832 O\n0.091022 0.908817 0.718266 O\n0.067498 0.693905 0.006412 O\n0.711158 0.081129 0.242922 O\n0.320941 0.650258 0.502709 O\n0.576668 0.461359 0.218091 O\n0.453557 0.257273 0.754686 O\n0.416175 0.868306 0.262119 O\n0.333186 0.632271 0.745771 O\n0.844955 0.376276 0.021370 O\n0.571189 0.432617 0.532188 O\n0.808575 0.188716 0.282146 O\n0.476932 0.776449 0.496635 O\n0.680772 0.827061 0.992662 O\n0.697348 0.003671 0.755346 O\n0.744969 0.564028 0.232231 O\n0.556225 0.418799 0.787421 O\n0.572526 0.960412 0.257640 O\n0.827840 0.171833 0.502233 O\n0.466101 0.755781 0.745972 O\n0.955146 0.329990 0.249943 O\n0.609695 0.887377 0.469263 O\n0.345714 0.938573 0.979090 O\n0.826347 0.133341 0.758039 O\n0.851844 0.687228 0.207674 O\n0.698500 0.517756 0.746400 O\n0.935861 0.311292 0.501938 O\n0.591604 0.906297 0.728634 O\n0.562816 0.693864 0.986079 O\n0.820307 0.661282 0.510656 O\n0.964315 0.251544 0.750175 O\n0.945095 0.844118 0.248658 O\n0.831992 0.623171 0.754440 O\n0.972633 0.770548 0.509407 O\n0.959779 0.754509 0.754540 O\n0.848736 0.936954 0.977875 O\n",
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"elements": [
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],
"chemical_system": "Mo-Nd-O",
"density": 5.7974374990481286,
"density_atomic": 0.07144206100432725,
"volume": 1273.7594453565405,
"volume_molar": 8.429405136611665,
"formula_full": "Nd4 Mo31 O56",
"formula_reduced": "Nd4Mo31O56",
"formula_anonymous": "A4B31C56",
"energy": -802.1804370599999,
"energy_per_atom": -8.815169638021978,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -664.44643706,
"band_gap": 1.003,
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"is_magnetic": true,
"total_magnetization": 78.000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.008000Z",
"spacegroup": 1
},
{
"id": "mp-1222581",
"created_at": "2022-09-04T14:40:18.719835Z",
"structure_string": "Li1 Co4 O5\n1.0\n-3.356466 3.356466 2.095063\n3.356466 -3.356466 2.095063\n3.356466 3.356466 -2.095063\nLi Co O\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Li\n0.598538 0.203589 0.802127 Co\n0.203589 0.401462 0.605051 Co\n0.796411 0.598538 0.394949 Co\n0.401462 0.796411 0.197873 Co\n0.691575 0.892372 0.583948 O\n0.308425 0.107628 0.416052 O\n0.892372 0.308425 0.200797 O\n0.500000 0.500000 0.000000 O\n0.107628 0.691575 0.799203 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Co",
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],
"chemical_system": "Co-Li-O",
"density": 5.675278175616337,
"density_atomic": 0.10592010853145283,
"volume": 94.4107793944576,
"volume_molar": 5.685550027747312,
"formula_full": "Li1 Co4 O5",
"formula_reduced": "LiCo4O5",
"formula_anonymous": "AB4C5",
"energy": -68.47830851,
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"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.468000Z",
"spacegroup": 87
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{
"id": "mp-867343",
"created_at": "2022-09-04T14:40:18.736444Z",
"structure_string": "Li3 Cd1\n1.0\n0.000000 3.339959 3.339959\n3.339959 0.000000 3.339959\n3.339959 3.339959 0.000000\nLi Cd\n3 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Cd\n",
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"elements": [
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],
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"density": 2.9690038556149365,
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"volume": 74.5166637560871,
"volume_molar": 11.21874595261867,
"formula_full": "Li3 Cd1",
"formula_reduced": "Li3Cd",
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"energy": -7.37364343,
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"updated_at": "2021-11-28T01:35:01.502000Z",
"spacegroup": 225
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{
"id": "mp-1221885",
"created_at": "2022-09-04T14:40:18.739083Z",
"structure_string": "Mn2 Cu2 O8\n1.0\n-2.903859 2.927414 3.982651\n2.903859 -2.927414 3.982651\n2.903859 2.927414 -3.982651\nMn Cu O\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.125955 0.875955 0.250000 Cu\n0.874045 0.124045 0.750000 Cu\n0.266168 0.265160 0.001008 O\n0.764152 0.265160 0.498992 O\n0.750350 0.719367 0.469017 O\n0.750350 0.281334 0.030983 O\n0.733832 0.734840 0.998992 O\n0.235848 0.734840 0.501008 O\n0.249650 0.280633 0.530983 O\n0.249650 0.718666 0.969017 O\n",
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"elements": [
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"density": 4.475137337244217,
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"volume": 135.42283850735654,
"volume_molar": 6.796128296750412,
"formula_full": "Mn2 Cu2 O8",
"formula_reduced": "MnCuO4",
"formula_anonymous": "ABC4",
"energy": -78.26585216999999,
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"updated_at": "2021-11-28T01:34:54.045000Z",
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}
]
}