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{
"id": "mp-775157",
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"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n5.912350 -8.390683 0.000000\n5.912350 8.390683 0.000000\n-5.995531 0.000000 8.331449\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.373217 0.126783 0.250000 Li\n0.623904 0.250000 0.876096 Li\n0.250000 0.876096 0.623904 Li\n0.126783 0.250000 0.373217 Li\n0.750000 0.626783 0.873217 Li\n0.876096 0.623904 0.250000 Li\n0.123904 0.376096 0.750000 Li\n0.250000 0.373217 0.126783 Li\n0.873217 0.750000 0.626783 Li\n0.750000 0.123904 0.376096 Li\n0.376096 0.750000 0.123904 Li\n0.626783 0.873217 0.750000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.751911 0.376027 0.625456 P\n0.123973 0.748089 0.874544 P\n0.374544 0.248089 0.623973 P\n0.125456 0.876027 0.251911 P\n0.623973 0.374544 0.248089 P\n0.251911 0.125456 0.876027 P\n0.748089 0.874544 0.123973 P\n0.874544 0.123973 0.748089 P\n0.376027 0.625456 0.751911 P\n0.625456 0.751911 0.376027 P\n0.876027 0.251911 0.125456 P\n0.248089 0.623973 0.374544 P\n0.591121 0.200315 0.204616 O\n0.795384 0.408879 0.799685 O\n0.882331 0.390147 0.090518 O\n0.611505 0.201342 0.494419 O\n0.298658 0.888495 0.005581 O\n0.299685 0.908879 0.295384 O\n0.409482 0.109853 0.617669 O\n0.379680 0.287231 0.492504 O\n0.505581 0.388495 0.798658 O\n0.617669 0.409482 0.109853 O\n0.992504 0.787231 0.879680 O\n0.109853 0.617669 0.409482 O\n0.390147 0.090518 0.882331 O\n0.994419 0.701342 0.111505 O\n0.120320 0.007496 0.212769 O\n0.090518 0.882331 0.390147 O\n0.712769 0.507496 0.620320 O\n0.091121 0.704616 0.700315 O\n0.200315 0.204616 0.591121 O\n0.492504 0.379680 0.287231 O\n0.295384 0.299685 0.908879 O\n0.111505 0.994419 0.701342 O\n0.787231 0.879680 0.992504 O\n0.798658 0.505581 0.388495 O\n0.201342 0.494419 0.611505 O\n0.212769 0.120320 0.007496 O\n0.888495 0.005581 0.298658 O\n0.704616 0.700315 0.091121 O\n0.507496 0.620320 0.712769 O\n0.799685 0.795384 0.408879 O\n0.908879 0.295384 0.299685 O\n0.287231 0.492504 0.379680 O\n0.909482 0.117669 0.609853 O\n0.879680 0.992504 0.787231 O\n0.005581 0.298658 0.888495 O\n0.609853 0.909482 0.117669 O\n0.890147 0.382331 0.590518 O\n0.007496 0.212769 0.120320 O\n0.382331 0.590518 0.890147 O\n0.494419 0.611505 0.201342 O\n0.620320 0.712769 0.507496 O\n0.590518 0.890147 0.382331 O\n0.700315 0.091121 0.704616 O\n0.701342 0.111505 0.994419 O\n0.388495 0.798658 0.505581 O\n0.117669 0.609853 0.909482 O\n0.204616 0.591121 0.200315 O\n0.408879 0.799685 0.795384 O\n",
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"formula_full": "Li12 Mn2 V6 P12 O48",
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"updated_at": "2021-11-28T01:36:20.200000Z",
"spacegroup": 167
},
{
"id": "mp-1244919",
"created_at": "2022-09-04T14:42:24.243057Z",
"structure_string": "Be50 O50\n1.0\n9.396338 -0.509131 -0.135702\n-0.510472 9.826972 -0.097921\n-0.151761 -0.069161 8.980518\nBe O\n50 50\ndirect\n0.059251 0.040467 0.422456 Be\n0.210175 0.340991 0.929323 Be\n0.838915 0.119136 0.286949 Be\n0.891326 0.390681 0.827119 Be\n0.091656 0.224546 0.181497 Be\n0.979738 0.950010 0.736024 Be\n0.750072 0.360027 0.363748 Be\n0.478830 0.440358 0.845416 Be\n0.085259 0.790953 0.641774 Be\n0.210561 0.981809 0.154520 Be\n0.301143 0.211066 0.404590 Be\n0.984993 0.071847 0.023402 Be\n0.016067 0.301078 0.441893 Be\n0.737100 0.227831 0.557979 Be\n0.549254 0.654723 0.620798 Be\n0.822851 0.857962 0.946968 Be\n0.426332 0.600626 0.303413 Be\n0.726507 0.461676 0.084550 Be\n0.878017 0.821939 0.413430 Be\n0.492822 0.352045 0.563736 Be\n0.646016 0.231548 0.782735 Be\n0.193004 0.495766 0.244783 Be\n0.908612 0.690899 0.144952 Be\n0.109977 0.193278 0.688035 Be\n0.329694 0.602925 0.838543 Be\n0.649610 0.608037 0.836384 Be\n0.469974 0.515618 0.078708 Be\n0.611701 0.953140 0.731259 Be\n0.944919 0.664234 0.846295 Be\n0.502747 0.076363 0.523856 Be\n0.806985 0.488166 0.612780 Be\n0.135059 0.759554 0.969604 Be\n0.519358 0.312474 0.271436 Be\n0.132033 0.793134 0.272393 Be\n0.297979 0.940432 0.482745 Be\n0.080583 0.467664 0.715664 Be\n0.676194 0.703107 0.197135 Be\n0.209802 0.428668 0.535822 Be\n0.482702 0.023945 0.253213 Be\n0.355036 0.201937 0.712683 Be\n0.301845 0.675617 0.563345 Be\n0.623923 0.048756 0.015740 Be\n0.356088 0.745475 0.131263 Be\n0.570158 0.821839 0.456478 Be\n0.771918 0.743712 0.664086 Be\n0.415318 0.877028 0.962745 Be\n0.018328 0.458294 0.021646 Be\n0.755809 0.915491 0.241715 Be\n0.972491 0.563454 0.385960 Be\n0.777764 0.257197 0.066643 Be\n0.067092 0.393147 0.867773 O\n0.605445 0.493451 0.961535 O\n0.554008 0.938055 0.893198 O\n0.076949 0.329219 0.606410 O\n0.916450 0.808670 0.588706 O\n0.841197 0.484202 0.444610 O\n0.846763 0.230482 0.418441 O\n0.142238 0.105752 0.081504 O\n0.654839 0.030998 0.194488 O\n0.627736 0.824228 0.631190 O\n0.774318 0.589865 0.175734 O\n0.131529 0.383185 0.128185 O\n0.228444 0.557914 0.667261 O\n0.682156 0.331548 0.197681 O\n0.449268 0.664351 0.474823 O\n0.259895 0.655092 0.245859 O\n0.786797 0.727097 0.846760 O\n0.348499 0.100990 0.570549 O\n0.631564 0.096605 0.645781 O\n0.049837 0.052391 0.619185 O\n0.475225 0.943957 0.420599 O\n0.183617 0.948219 0.350460 O\n0.689109 0.583949 0.644774 O\n0.802722 0.826702 0.108720 O\n0.420105 0.170566 0.288435 O\n0.120396 0.198168 0.362178 O\n0.342215 0.463282 0.940882 O\n0.106180 0.474254 0.392451 O\n0.064091 0.798685 0.810283 O\n0.116861 0.845898 0.109089 O\n0.898863 0.981221 0.348541 O\n0.904167 0.990505 0.885244 O\n0.610198 0.308817 0.466545 O\n0.780809 0.321006 0.704394 O\n0.382799 0.927271 0.126500 O\n0.235856 0.808900 0.573726 O\n0.483072 0.611855 0.772458 O\n0.668196 0.183252 0.944794 O\n0.496719 0.310635 0.738417 O\n0.341119 0.354438 0.500157 O\n0.506258 0.678694 0.154086 O\n0.905770 0.170628 0.133682 O\n0.700986 0.793769 0.354991 O\n0.438822 0.448746 0.237359 O\n0.232205 0.216943 0.811144 O\n0.307956 0.737980 0.944235 O\n0.010115 0.625658 0.010929 O\n0.937688 0.540926 0.727613 O\n0.851558 0.396617 0.996984 O\n0.984152 0.714865 0.324646 O\n",
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{
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"structure_string": "K8 P8 H16 O28\n1.0\n0.000000 -7.836889 0.000000\n-10.171352 0.000000 0.496091\n0.111835 0.000000 -10.375982\nK P H O\n8 8 16 28\ndirect\n0.777222 0.927605 0.893140 K\n0.722778 0.427605 0.393140 K\n0.222778 0.072395 0.106860 K\n0.277222 0.572395 0.606860 K\n0.994351 0.275149 0.772583 K\n0.505649 0.775149 0.272583 K\n0.005649 0.724851 0.227417 K\n0.494351 0.224851 0.727417 K\n0.744459 0.083935 0.209318 P\n0.755541 0.583935 0.709318 P\n0.255541 0.916065 0.790682 P\n0.244459 0.416065 0.290682 P\n0.753708 0.242842 0.073257 P\n0.746292 0.742842 0.573257 P\n0.246292 0.757158 0.926743 P\n0.253708 0.257158 0.426743 P\n0.956507 0.147409 0.346097 H\n0.543493 0.647409 0.846097 H\n0.043493 0.852591 0.653903 H\n0.456507 0.352591 0.153903 H\n0.989624 0.348810 0.142392 H\n0.510376 0.848810 0.642392 H\n0.010376 0.651190 0.857608 H\n0.489624 0.151190 0.357608 H\n0.304147 0.471909 0.882932 H\n0.195853 0.971909 0.382932 H\n0.695853 0.528091 0.117068 H\n0.804147 0.028091 0.617068 H\n0.280355 0.362904 0.978909 H\n0.219645 0.862904 0.478909 H\n0.719645 0.637096 0.021091 H\n0.780355 0.137096 0.521091 H\n0.854522 0.971292 0.155874 O\n0.645478 0.471292 0.655874 O\n0.145478 0.028708 0.844126 O\n0.354522 0.528708 0.344126 O\n0.557629 0.057012 0.239908 O\n0.942371 0.557012 0.739908 O\n0.442371 0.942988 0.760092 O\n0.057629 0.442988 0.260092 O\n0.825213 0.152544 0.340676 O\n0.674787 0.652544 0.840676 O\n0.174787 0.847456 0.659324 O\n0.325213 0.347456 0.159324 O\n0.704566 0.187959 0.940134 O\n0.795434 0.687959 0.440134 O\n0.295434 0.812041 0.059866 O\n0.204566 0.312041 0.559866 O\n0.651964 0.359259 0.135380 O\n0.848036 0.859259 0.635380 O\n0.348036 0.640741 0.864620 O\n0.151964 0.140741 0.364620 O\n0.952024 0.283451 0.068697 O\n0.547976 0.783451 0.568697 O\n0.047976 0.716549 0.931303 O\n0.452024 0.216549 0.431303 O\n0.282386 0.376459 0.885854 O\n0.217614 0.876459 0.385854 O\n0.717614 0.623541 0.114146 O\n0.782386 0.123541 0.614146 O\n",
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{
"id": "mp-1204373",
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{
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"structure_string": "Ti1 Cd1 Rh2\n1.0\n-4.842857 5.493734 7.768107\n4.842857 -5.493734 7.768107\n4.842857 5.493734 -7.768107\nTi Cd Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Cd\n0.000000 0.213337 0.213337 Rh\n0.000000 0.786663 0.786663 Rh\n",
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{
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"id": "mp-532236",
"created_at": "2022-09-04T14:45:30.052890Z",
"structure_string": "Mn17 Fe13 O40\n1.0\n6.199281 0.000000 0.000000\n0.043078 -6.209827 0.000000\n-3.097849 2.962214 -21.477367\nMn Fe O\n17 13 40\ndirect\n0.701692 0.703533 0.899483 Mn\n0.470213 0.221906 0.949388 Mn\n0.080468 0.820522 0.149927 Mn\n0.919532 0.179478 0.850073 Mn\n0.673704 0.428264 0.350513 Mn\n0.605970 0.601314 0.199533 Mn\n0.529787 0.778094 0.050612 Mn\n0.298308 0.296467 0.100517 Mn\n0.271081 0.023432 0.549438 Mn\n0.205828 0.198426 0.400257 Mn\n0.122331 0.371237 0.249563 Mn\n0.000000 0.500000 0.500000 Mn\n0.877669 0.628763 0.750437 Mn\n0.794172 0.801574 0.599743 Mn\n0.728919 0.976568 0.450562 Mn\n0.394030 0.398686 0.800467 Mn\n0.326296 0.571736 0.649487 Mn\n0.200716 0.702305 0.900742 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.902334 0.903431 0.299526 Fe\n0.799284 0.297695 0.099258 Fe\n0.600969 0.100410 0.200692 Fe\n0.500000 0.500000 0.500000 Fe\n0.403315 0.895383 0.300669 Fe\n0.199651 0.700129 0.399806 Fe\n0.097666 0.096569 0.700474 Fe\n0.800349 0.299871 0.600194 Fe\n0.596685 0.104617 0.699331 Fe\n0.399031 0.899590 0.799308 Fe\n0.637686 0.672110 0.807526 O\n0.428207 0.462627 0.892429 O\n0.452558 0.913696 0.896160 O\n0.186278 0.648049 0.803891 O\n0.226939 0.253327 0.007360 O\n0.220377 0.742265 0.996425 O\n0.024127 0.061756 0.092978 O\n0.051680 0.512298 0.095792 O\n0.975873 0.938244 0.907022 O\n0.948320 0.487702 0.904208 O\n0.779623 0.257735 0.003575 O\n0.773061 0.746673 0.992640 O\n0.840016 0.878208 0.207020 O\n0.813722 0.351951 0.196109 O\n0.653136 0.672786 0.292865 O\n0.645059 0.119644 0.296451 O\n0.571793 0.537373 0.107571 O\n0.547442 0.086304 0.103840 O\n0.389318 0.845943 0.204430 O\n0.362314 0.327890 0.192474 O\n0.418007 0.446887 0.403879 O\n0.433072 0.920012 0.393398 O\n0.264194 0.262663 0.491846 O\n0.245606 0.713990 0.496418 O\n0.158280 0.126835 0.307404 O\n0.150807 0.679942 0.303912 O\n0.969368 0.475183 0.408113 O\n0.983912 0.955614 0.395970 O\n0.016088 0.044386 0.604030 O\n0.030632 0.524817 0.591887 O\n0.841720 0.873165 0.692596 O\n0.849193 0.320058 0.696088 O\n0.735806 0.737337 0.508154 O\n0.754394 0.286010 0.503582 O\n0.566928 0.079988 0.606602 O\n0.581993 0.553113 0.596121 O\n0.610682 0.154057 0.795570 O\n0.346864 0.327214 0.707135 O\n0.354941 0.880356 0.703549 O\n0.159984 0.121792 0.792980 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.619103089037007,
"density_atomic": 0.08466349213669974,
"volume": 826.8026540527798,
"volume_molar": 7.113031376353463,
"formula_full": "Mn17 Fe13 O40",
"formula_reduced": "Mn17Fe13O40",
"formula_anonymous": "A13B17C40",
"energy": -594.08946897,
"energy_per_atom": -8.486992413857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.92546897,
"band_gap": 0.7313000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 143.0002225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.117000Z",
"spacegroup": 2
}
]
}