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{
"id": "mp-698640",
"created_at": "2022-09-04T14:48:10.735032Z",
"structure_string": "La7 Mn8 O24\n1.0\n-3.886592 3.886592 7.906565\n3.886592 -3.886592 7.906565\n3.886592 3.886592 -7.906565\nLa Mn O\n7 8 24\ndirect\n0.250000 0.750000 0.500000 La\n0.750507 0.750507 0.000000 La\n0.500000 0.500000 0.000000 La\n0.249493 0.249493 0.000000 La\n0.000000 0.000000 0.000000 La\n0.501969 0.001969 0.500000 La\n0.998031 0.498031 0.500000 La\n0.873830 0.879971 0.499801 Mn\n0.625971 0.619830 0.499801 Mn\n0.380170 0.374029 0.500199 Mn\n0.873830 0.374029 0.993859 Mn\n0.625971 0.126170 0.006141 Mn\n0.120029 0.126170 0.500199 Mn\n0.380170 0.879971 0.006141 Mn\n0.120029 0.619830 0.993859 Mn\n0.485592 0.514408 0.500000 O\n0.582826 0.877953 0.704873 O\n0.753305 0.246695 0.000000 O\n0.615567 0.334630 0.719063 O\n0.830608 0.625757 0.204850 O\n0.374243 0.169392 0.795150 O\n0.014408 0.985592 0.500000 O\n0.876430 0.074724 0.198294 O\n0.420907 0.625757 0.795150 O\n0.615567 0.896505 0.280937 O\n0.103495 0.384433 0.719063 O\n0.485592 0.985592 0.971184 O\n0.246695 0.753305 0.000000 O\n0.665370 0.384433 0.280937 O\n0.122047 0.826920 0.704873 O\n0.321864 0.123570 0.198294 O\n0.876430 0.678136 0.801706 O\n0.753305 0.753305 0.506609 O\n0.374243 0.579093 0.204850 O\n0.925276 0.123570 0.801706 O\n0.122047 0.417174 0.295127 O\n0.014408 0.514408 0.028816 O\n0.173080 0.877953 0.295127 O\n0.246695 0.246695 0.493391 O\n",
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"formula_full": "La7 Mn8 O24",
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"updated_at": "2021-11-28T01:38:25.588000Z",
"spacegroup": 119
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{
"id": "mp-763767",
"created_at": "2022-09-04T14:42:37.553852Z",
"structure_string": "Fe10 P6 O26\n1.0\n6.321423 0.000000 0.000000\n0.000000 8.548209 0.000000\n0.000000 0.822765 9.813172\nFe P O\n10 6 26\ndirect\n0.999394 0.885910 0.766349 Fe\n0.250000 0.154179 0.908864 Fe\n0.250000 0.232352 0.557810 Fe\n0.250000 0.414433 0.116233 Fe\n0.500606 0.885910 0.766349 Fe\n0.499394 0.114090 0.233651 Fe\n0.750000 0.585567 0.883767 Fe\n0.750000 0.767648 0.442190 Fe\n0.750000 0.845821 0.091136 Fe\n0.000606 0.114090 0.233651 Fe\n0.250000 0.521699 0.777931 P\n0.250000 0.889910 0.480269 P\n0.250000 0.818408 0.083778 P\n0.750000 0.181592 0.916222 P\n0.750000 0.110090 0.519731 P\n0.750000 0.478301 0.222069 P\n0.046429 0.624918 0.785462 O\n0.054294 0.791712 0.461833 O\n0.047733 0.882521 0.150779 O\n0.250000 0.881094 0.929362 O\n0.250000 0.949230 0.631431 O\n0.250000 0.405056 0.910716 O\n0.250000 0.431293 0.652110 O\n0.250000 0.191569 0.111321 O\n0.250000 0.047265 0.383618 O\n0.250000 0.638046 0.100533 O\n0.445706 0.791712 0.461833 O\n0.453571 0.624918 0.785462 O\n0.452267 0.882521 0.150779 O\n0.547733 0.117479 0.849221 O\n0.546429 0.375082 0.214538 O\n0.554294 0.208288 0.538167 O\n0.750000 0.361954 0.899467 O\n0.750000 0.952735 0.616382 O\n0.750000 0.808431 0.888679 O\n0.750000 0.568707 0.347890 O\n0.750000 0.594944 0.089284 O\n0.750000 0.050770 0.368569 O\n0.750000 0.118906 0.070638 O\n0.952267 0.117479 0.849221 O\n0.945706 0.208288 0.538167 O\n0.953571 0.375082 0.214538 O\n",
"nsites": 42,
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"elements": [
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],
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"formula_full": "Fe10 P6 O26",
"formula_reduced": "Fe5P3O13",
"formula_anonymous": "A3B5C13",
"energy": -338.09084093,
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},
{
"id": "mp-1198261",
"created_at": "2022-09-04T14:45:57.389568Z",
"structure_string": "Zn8 P8 N8 O32\n1.0\n5.400086 -9.353224 0.000000\n5.400086 9.353224 0.000000\n0.000000 0.000000 8.852295\nZn P N O\n8 8 8 32\ndirect\n0.146357 0.325712 0.182897 Zn\n0.179355 0.853643 0.182897 Zn\n0.674288 0.820645 0.182897 Zn\n0.853643 0.674288 0.682897 Zn\n0.820645 0.146357 0.682897 Zn\n0.325712 0.179355 0.682897 Zn\n0.333333 0.666667 0.805197 Zn\n0.666667 0.333333 0.305197 Zn\n0.333333 0.666667 0.195814 P\n0.666667 0.333333 0.695814 P\n0.144813 0.324378 0.806085 P\n0.179565 0.855187 0.806085 P\n0.675622 0.820435 0.806085 P\n0.855187 0.675622 0.306085 P\n0.820435 0.144813 0.306085 P\n0.324378 0.179565 0.306085 P\n0.051953 0.516137 0.488430 N\n0.464184 0.948047 0.488430 N\n0.483863 0.535816 0.488430 N\n0.948047 0.483863 0.988430 N\n0.535816 0.051953 0.988430 N\n0.516137 0.464184 0.988430 N\n0.000000 0.000000 0.978449 N\n0.000000 0.000000 0.478449 N\n0.021429 0.210884 0.709619 O\n0.189455 0.978571 0.709619 O\n0.789116 0.810545 0.709619 O\n0.978571 0.789116 0.209619 O\n0.810545 0.021429 0.209619 O\n0.210884 0.189455 0.209619 O\n0.271795 0.297026 0.800612 O\n0.025231 0.728205 0.800612 O\n0.702974 0.974769 0.800612 O\n0.728205 0.702974 0.300612 O\n0.974769 0.271795 0.300612 O\n0.297026 0.025231 0.300612 O\n0.094679 0.317323 0.970952 O\n0.222644 0.905321 0.970952 O\n0.682677 0.777356 0.970952 O\n0.905321 0.682677 0.470952 O\n0.777356 0.094679 0.470952 O\n0.317323 0.222644 0.470952 O\n0.485112 0.767966 0.257723 O\n0.282854 0.514888 0.257723 O\n0.232034 0.717146 0.257723 O\n0.514888 0.232034 0.757723 O\n0.717146 0.485112 0.757723 O\n0.767966 0.282854 0.757723 O\n0.189579 0.474814 0.742991 O\n0.285235 0.810421 0.742991 O\n0.525186 0.714765 0.742991 O\n0.810421 0.525186 0.242991 O\n0.714765 0.189579 0.242991 O\n0.474814 0.285235 0.242991 O\n0.333333 0.666667 0.023166 O\n0.666667 0.333333 0.523166 O\n",
"nsites": 56,
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"elements": [
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"P",
"N",
"O"
],
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"density_atomic": 0.06262390446329134,
"volume": 894.2272200997286,
"volume_molar": 9.616361055114405,
"formula_full": "Zn8 P8 N8 O32",
"formula_reduced": "ZnPNO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 173
},
{
"id": "mp-26555",
"created_at": "2022-09-04T14:41:23.693252Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n6.324982 0.000000 0.000000\n-2.959394 -8.900639 0.000000\n0.619331 4.236679 -9.778132\nLi Mn P O\n4 4 8 28\ndirect\n0.027392 0.196764 0.498083 Li\n0.375794 0.938293 0.405475 Li\n0.537534 0.496642 0.977323 Li\n0.927408 0.858309 0.525793 Li\n0.269417 0.899139 0.783349 Mn\n0.357934 0.510713 0.743592 Mn\n0.637364 0.480785 0.246324 Mn\n0.737850 0.089403 0.212948 Mn\n0.876437 0.553864 0.692896 P\n0.694747 0.188905 0.950304 P\n0.936559 0.802754 0.214923 P\n0.568805 0.297585 0.452094 P\n0.119502 0.435404 0.299037 P\n0.314718 0.796321 0.043538 P\n0.081370 0.182736 0.779583 P\n0.419126 0.700121 0.537798 P\n0.978193 0.099052 0.633533 O\n0.918422 0.263894 0.886618 O\n0.952344 0.506504 0.268143 O\n0.986879 0.729867 0.704346 O\n0.053682 0.873369 0.357060 O\n0.088234 0.715350 0.102018 O\n0.038695 0.470563 0.712164 O\n0.010905 0.262107 0.297500 O\n0.258414 0.879098 0.959554 O\n0.350797 0.848469 0.553934 O\n0.213490 0.537435 0.456979 O\n0.459084 0.923155 0.178543 O\n0.321343 0.455294 0.214296 O\n0.127835 0.064585 0.831378 O\n0.421492 0.696531 0.684676 O\n0.405304 0.657640 0.962726 O\n0.293362 0.333511 0.804178 O\n0.361821 0.308843 0.528787 O\n0.629880 0.685873 0.466084 O\n0.713663 0.660157 0.189455 O\n0.559691 0.304181 0.308954 O\n0.607025 0.331135 0.025149 O\n0.899760 0.932365 0.175556 O\n0.676552 0.533621 0.779468 O\n0.551098 0.053404 0.820002 O\n0.636373 0.143950 0.426437 O\n0.777272 0.455531 0.535243 O\n0.753470 0.115216 0.042617 O\n",
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"spacegroup": 1
},
{
"id": "mp-1197335",
"created_at": "2022-09-04T14:44:10.742859Z",
"structure_string": "Cu16 S4 O40\n1.0\n9.676449 0.000000 0.000000\n0.000000 5.854963 0.000000\n0.000000 3.114749 13.113031\nCu S O\n16 4 40\ndirect\n0.754857 0.305347 0.146248 Cu\n0.254857 0.694653 0.353752 Cu\n0.245143 0.694653 0.853752 Cu\n0.745143 0.305347 0.646248 Cu\n0.990681 0.481591 0.283616 Cu\n0.490681 0.518409 0.216384 Cu\n0.009319 0.518409 0.716384 Cu\n0.509319 0.481591 0.783616 Cu\n0.990342 0.981112 0.283915 Cu\n0.490342 0.018888 0.216085 Cu\n0.009658 0.018888 0.716085 Cu\n0.509658 0.981112 0.783915 Cu\n0.750618 0.803091 0.150171 Cu\n0.250618 0.196909 0.349829 Cu\n0.249382 0.196909 0.849829 Cu\n0.749382 0.803091 0.650171 Cu\n0.713151 0.165734 0.417324 S\n0.213151 0.834266 0.082676 S\n0.286849 0.834266 0.582676 S\n0.786849 0.165734 0.917324 S\n0.633669 0.563826 0.117955 O\n0.133669 0.436174 0.382045 O\n0.366331 0.436174 0.882045 O\n0.866331 0.563826 0.617955 O\n0.872045 0.542273 0.170190 O\n0.372045 0.457727 0.329810 O\n0.127955 0.457727 0.829810 O\n0.627955 0.542273 0.670190 O\n0.909186 0.703338 0.335696 O\n0.409186 0.296662 0.164304 O\n0.090814 0.296662 0.664304 O\n0.590814 0.703338 0.835696 O\n0.080993 0.256916 0.235558 O\n0.580993 0.743084 0.264442 O\n0.919007 0.743084 0.764442 O\n0.419007 0.256916 0.735558 O\n0.871299 0.041402 0.172687 O\n0.371299 0.958598 0.327313 O\n0.128701 0.958598 0.827313 O\n0.628701 0.041402 0.672687 O\n0.632501 0.076831 0.119411 O\n0.132501 0.923169 0.380589 O\n0.367499 0.923169 0.880589 O\n0.867499 0.076831 0.619411 O\n0.641952 0.218293 0.315058 O\n0.141952 0.781707 0.184942 O\n0.358048 0.781707 0.684942 O\n0.858048 0.218293 0.815058 O\n0.827803 0.347970 0.971521 O\n0.327803 0.652030 0.528479 O\n0.172197 0.652030 0.028479 O\n0.672197 0.347970 0.471521 O\n0.865852 0.178119 0.396330 O\n0.365852 0.821881 0.103670 O\n0.134148 0.821881 0.603670 O\n0.634148 0.178119 0.896330 O\n0.823866 0.927655 0.975223 O\n0.323866 0.072345 0.524777 O\n0.176134 0.072345 0.024777 O\n0.676134 0.927655 0.475223 O\n",
"nsites": 60,
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"elements": [
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"density": 3.9896725305233733,
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"volume": 742.9220609237094,
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"formula_full": "Cu16 S4 O40",
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"energy": -338.11666837,
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"updated_at": "2021-11-28T01:36:27.866000Z",
"spacegroup": 14
},
{
"id": "mp-1195652",
"created_at": "2022-09-04T14:42:23.363283Z",
"structure_string": "Lu2 H18 C10 N4 O16\n1.0\n-6.692896 0.000000 0.000000\n0.000000 0.000000 -8.511262\n3.346448 -9.099040 0.000000\nLu H C N O\n2 18 10 4 16\ndirect\n0.857983 0.750000 0.715967 Lu\n0.142017 0.250000 0.284033 Lu\n0.926112 0.561453 0.419514 H\n0.506599 0.438547 0.580486 H\n0.073888 0.061453 0.580486 H\n0.493401 0.938547 0.419514 H\n0.312779 0.750000 0.625559 H\n0.687221 0.250000 0.374441 H\n0.234743 0.000000 0.000000 H\n0.765257 0.500000 0.000000 H\n0.647042 0.170221 0.989405 H\n0.657637 0.829779 0.010595 H\n0.352958 0.670221 0.010595 H\n0.342363 0.329779 0.989405 H\n0.643564 0.101270 0.814767 H\n0.828797 0.898730 0.185233 H\n0.356436 0.601270 0.185233 H\n0.171203 0.398730 0.814767 H\n0.344659 0.250000 0.689317 H\n0.655341 0.750000 0.310683 H\n0.994377 0.476451 0.510358 C\n0.484018 0.523549 0.489642 C\n0.005623 0.976451 0.489642 C\n0.515982 0.023549 0.510358 C\n0.373600 0.750000 0.747199 C\n0.626400 0.250000 0.252801 C\n0.069524 0.000000 0.000000 C\n0.930476 0.500000 0.000000 C\n0.404909 0.250000 0.809819 C\n0.595091 0.750000 0.190181 C\n0.575449 0.165653 0.876784 N\n0.698665 0.834347 0.123216 N\n0.424551 0.665653 0.123216 N\n0.301335 0.334347 0.876784 N\n0.239122 0.764293 0.812146 O\n0.426977 0.235707 0.187854 O\n0.760878 0.264293 0.187854 O\n0.573023 0.735707 0.812146 O\n0.929665 0.925139 0.899802 O\n0.029863 0.074861 0.100198 O\n0.070335 0.425139 0.100198 O\n0.970137 0.574861 0.899802 O\n0.994291 0.516052 0.636376 O\n0.357915 0.483948 0.363624 O\n0.005709 0.016052 0.363624 O\n0.642085 0.983948 0.636376 O\n0.586216 0.652023 0.518684 O\n0.067532 0.347977 0.481316 O\n0.413784 0.152023 0.481316 O\n0.932468 0.847977 0.518684 O\n",
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"elements": [
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"formula_full": "Lu2 H18 C10 N4 O16",
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},
{
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"density": 4.143547106078684,
"density_atomic": 0.09373107360266743,
"volume": 384.07753817700325,
"volume_molar": 6.4249138823782985,
"formula_full": "Ti12 O24",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -338.1416157,
"energy_per_atom": -9.392822658333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.6536157,
"band_gap": 2.0838999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.174000Z",
"spacegroup": 60
}
]
}