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{
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{
"id": "mp-1173246",
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"structure_string": "Sr4 Y8 Fe4 Cu4 O26\n1.0\n5.310730 -0.065688 -1.349714\n-1.209624 9.438745 -5.156281\n0.282745 0.341504 11.861995\nSr Y Fe Cu O\n4 8 4 4 26\ndirect\n0.200902 0.359459 0.990505 Sr\n0.298344 0.869637 0.008510 Sr\n0.701656 0.130363 0.991490 Sr\n0.799098 0.640541 0.009495 Sr\n0.022395 0.175435 0.633063 Y\n0.106202 0.678411 0.629280 Y\n0.393063 0.549030 0.370290 Y\n0.522021 0.958036 0.633105 Y\n0.477979 0.041964 0.366895 Y\n0.606937 0.450970 0.629710 Y\n0.893798 0.321589 0.370720 Y\n0.977605 0.824565 0.366937 Y\n0.189663 0.520070 0.809118 Fe\n0.311323 0.210829 0.191299 Fe\n0.688677 0.789171 0.808701 Fe\n0.810337 0.479930 0.190882 Fe\n0.113717 0.013727 0.795733 Cu\n0.385275 0.717980 0.203284 Cu\n0.614725 0.282020 0.796716 Cu\n0.886283 0.986273 0.204267 Cu\n0.063199 0.359157 0.220815 O\n0.103478 0.608591 0.213486 O\n0.154912 0.149844 0.294099 O\n0.147354 0.861445 0.209251 O\n0.249714 0.027441 0.499894 O\n0.249957 0.472269 0.500030 O\n0.250514 0.752141 0.500094 O\n0.352222 0.151399 0.790801 O\n0.346656 0.356519 0.707275 O\n0.199879 0.111146 0.009348 O\n0.393954 0.894842 0.787496 O\n0.436480 0.638224 0.778119 O\n0.300613 0.602650 0.991096 O\n0.563520 0.361776 0.221881 O\n0.606046 0.105158 0.212504 O\n0.653344 0.643481 0.292725 O\n0.647778 0.848601 0.209199 O\n0.749486 0.247859 0.499906 O\n0.750043 0.527731 0.499970 O\n0.750286 0.972559 0.500106 O\n0.852646 0.138555 0.790749 O\n0.845088 0.850156 0.705901 O\n0.699387 0.397350 0.008904 O\n0.896522 0.391409 0.786514 O\n0.936801 0.640843 0.779185 O\n0.800121 0.888854 0.990652 O\n",
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"formula_full": "Sr4 Y8 Fe4 Cu4 O26",
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"spacegroup": 15
},
{
"id": "mp-766703",
"created_at": "2022-09-04T14:47:55.882733Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n6.390673 0.000000 0.000000\n0.000000 9.448495 0.000000\n0.000000 4.365222 8.827152\nLi Co P C O\n12 4 4 4 28\ndirect\n0.250922 0.098255 0.318627 Li\n0.249078 0.098255 0.818627 Li\n0.012988 0.279226 0.491564 Li\n0.487012 0.279226 0.991564 Li\n0.753133 0.346524 0.686840 Li\n0.746867 0.346524 0.186840 Li\n0.246867 0.653476 0.313160 Li\n0.253133 0.653476 0.813160 Li\n0.987012 0.720774 0.508436 Li\n0.512988 0.720774 0.008436 Li\n0.749078 0.901745 0.681373 Li\n0.750922 0.901745 0.181373 Li\n0.493778 0.275766 0.488562 Co\n0.006222 0.275766 0.988562 Co\n0.506222 0.724234 0.511438 Co\n0.993778 0.724234 0.011438 Co\n0.247576 0.408679 0.685717 P\n0.252424 0.408679 0.185717 P\n0.752424 0.591321 0.314283 P\n0.747576 0.591321 0.814283 P\n0.741429 0.038346 0.378361 C\n0.758571 0.038346 0.878361 C\n0.258571 0.961654 0.621639 C\n0.241429 0.961654 0.121639 C\n0.747579 0.068939 0.739232 O\n0.752421 0.068939 0.239232 O\n0.262584 0.110718 0.515055 O\n0.738479 0.148510 0.422985 O\n0.237416 0.110718 0.015055 O\n0.761521 0.148510 0.922985 O\n0.056653 0.314133 0.678362 O\n0.440959 0.309931 0.679271 O\n0.059041 0.309931 0.179271 O\n0.443347 0.314133 0.178362 O\n0.744665 0.420624 0.445635 O\n0.252082 0.420947 0.338934 O\n0.755335 0.420624 0.945635 O\n0.247918 0.420947 0.838934 O\n0.747918 0.579053 0.661066 O\n0.255335 0.579376 0.554365 O\n0.752082 0.579053 0.161066 O\n0.244665 0.579376 0.054365 O\n0.943347 0.685867 0.321638 O\n0.559041 0.690069 0.320729 O\n0.940959 0.690069 0.820729 O\n0.556653 0.685867 0.821638 O\n0.261521 0.851490 0.577015 O\n0.737416 0.889282 0.484945 O\n0.238479 0.851490 0.077015 O\n0.762584 0.889282 0.984945 O\n0.252421 0.931061 0.260768 O\n0.247579 0.931061 0.760768 O\n",
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"elements": [
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"density": 2.92522849606949,
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"formula_full": "Li12 Co4 P4 C4 O28",
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"updated_at": "2021-11-28T01:38:21.381000Z",
"spacegroup": 14
},
{
"id": "mp-776873",
"created_at": "2022-09-04T14:41:54.741684Z",
"structure_string": "Cr16 O24\n1.0\n-4.718437 4.718437 4.718437\n4.718437 -4.718437 4.718437\n4.718437 4.718437 -4.718437\nCr O\n16 24\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.538377 0.288377 0.250000 Cr\n0.038377 0.788377 0.250000 Cr\n0.788377 0.250000 0.038377 Cr\n0.211623 0.750000 0.961623 Cr\n0.750000 0.461623 0.711623 Cr\n0.750000 0.961623 0.211623 Cr\n0.250000 0.538377 0.288377 Cr\n0.250000 0.038377 0.788377 Cr\n0.711623 0.750000 0.461623 Cr\n0.288377 0.250000 0.538377 Cr\n0.461623 0.711623 0.750000 Cr\n0.961623 0.211623 0.750000 Cr\n0.005467 0.458516 0.732132 O\n0.726384 0.958516 0.953049 O\n0.773616 0.726665 0.232132 O\n0.494533 0.226665 0.453049 O\n0.453049 0.494533 0.226665 O\n0.267868 0.994533 0.541484 O\n0.046951 0.273616 0.041484 O\n0.232132 0.773616 0.726665 O\n0.041484 0.046951 0.273616 O\n0.773335 0.546951 0.505467 O\n0.726665 0.232132 0.773616 O\n0.458516 0.732132 0.005467 O\n0.226665 0.453049 0.494533 O\n0.958516 0.953049 0.726384 O\n0.541484 0.267868 0.994533 O\n0.273335 0.767868 0.226384 O\n0.732132 0.005467 0.458516 O\n0.546951 0.505467 0.773335 O\n0.953049 0.726384 0.958516 O\n0.767868 0.226384 0.273335 O\n0.994533 0.541484 0.267868 O\n0.273616 0.041484 0.046951 O\n0.505467 0.773335 0.546951 O\n0.226384 0.273335 0.767868 O\n",
"nsites": 40,
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"elements": [
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"density": 4.805081616474434,
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"volume": 420.1984766840906,
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"formula_full": "Cr16 O24",
"formula_reduced": "Cr2O3",
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"energy": -366.19787239,
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},
{
"id": "mp-1254209",
"created_at": "2022-09-04T14:43:05.265251Z",
"structure_string": "Ca6 Fe4 Si8 O28\n1.0\n3.876974 8.611486 0.000000\n-3.876974 8.611486 0.000000\n0.000000 5.726674 8.414458\nCa Fe Si O\n6 4 8 28\ndirect\n0.234000 0.162400 0.539986 Ca\n0.837600 0.766000 0.960014 Ca\n0.162400 0.234000 0.039986 Ca\n0.652546 0.347454 0.250000 Ca\n0.766000 0.837600 0.460014 Ca\n0.347454 0.652546 0.750000 Ca\n0.208313 0.791687 0.250000 Fe\n0.791687 0.208313 0.750000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.114877 0.534204 0.654151 Si\n0.534204 0.114877 0.154151 Si\n0.215822 0.532358 0.146772 Si\n0.532358 0.215822 0.646772 Si\n0.465796 0.885123 0.845849 Si\n0.784178 0.467642 0.853228 Si\n0.467642 0.784178 0.353228 Si\n0.885123 0.465796 0.345849 Si\n0.290848 0.876150 0.502959 O\n0.894050 0.962633 0.724648 O\n0.647390 0.459343 0.810110 O\n0.962633 0.894050 0.224648 O\n0.928895 0.267013 0.494525 O\n0.502349 0.051197 0.816768 O\n0.459343 0.647390 0.310110 O\n0.732987 0.071105 0.005475 O\n0.497651 0.948803 0.183232 O\n0.672412 0.658256 0.408576 O\n0.105950 0.037367 0.275352 O\n0.071105 0.732987 0.505475 O\n0.948803 0.497651 0.683232 O\n0.876150 0.290848 0.002959 O\n0.658256 0.672412 0.908576 O\n0.267013 0.928895 0.994525 O\n0.470177 0.894314 0.681025 O\n0.327588 0.341744 0.591424 O\n0.105686 0.529823 0.818975 O\n0.341744 0.327588 0.091424 O\n0.051197 0.502349 0.316768 O\n0.037367 0.105950 0.775352 O\n0.894314 0.470177 0.181025 O\n0.352610 0.540657 0.189890 O\n0.529823 0.105686 0.318975 O\n0.540657 0.352610 0.689890 O\n0.123850 0.709152 0.997041 O\n0.709152 0.123850 0.497041 O\n",
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],
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"formula_full": "Ca6 Fe4 Si8 O28",
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{
"id": "mp-1213332",
"created_at": "2022-09-04T14:46:29.268264Z",
"structure_string": "Fe6 Cu1 P4 H16 O28\n1.0\n7.276062 -0.041074 2.765205\n2.421048 6.952086 3.068390\n0.001392 0.030982 10.347185\nFe Cu P H O\n6 1 4 16 28\ndirect\n0.716779 0.317234 0.246015 Fe\n0.283221 0.682766 0.753985 Fe\n0.240770 0.316263 0.724357 Fe\n0.759230 0.683737 0.275643 Fe\n0.246225 0.000956 0.241641 Fe\n0.753775 0.999044 0.758359 Fe\n0.000000 0.500000 0.000000 Cu\n0.653004 0.116548 0.051542 P\n0.346996 0.883452 0.948458 P\n0.160111 0.118250 0.535892 P\n0.839889 0.881750 0.464108 P\n0.155363 0.636656 0.181860 H\n0.844637 0.363344 0.818140 H\n0.658359 0.677431 0.046576 H\n0.341641 0.322569 0.953424 H\n0.130228 0.427657 0.261564 H\n0.869772 0.572343 0.738436 H\n0.409112 0.575475 0.331461 H\n0.590888 0.424525 0.668539 H\n0.162415 0.679506 0.548871 H\n0.837585 0.320494 0.451129 H\n0.353897 0.379494 0.404377 H\n0.646103 0.620506 0.595623 H\n0.575631 0.207912 0.568285 H\n0.424368 0.792088 0.431715 H\n0.017235 0.164582 0.076138 H\n0.982765 0.835418 0.923862 H\n0.194733 0.162478 0.370121 O\n0.805267 0.837522 0.629880 O\n0.217951 0.083289 0.874275 O\n0.782049 0.916711 0.125725 O\n0.538543 0.218107 0.667271 O\n0.461457 0.781893 0.332729 O\n0.271904 0.849520 0.114143 O\n0.728096 0.150480 0.885857 O\n0.422901 0.455460 0.313876 O\n0.577099 0.544540 0.686124 O\n0.676791 0.273317 0.088759 O\n0.323209 0.726683 0.911241 O\n0.070126 0.560275 0.204546 O\n0.929874 0.439725 0.795454 O\n0.233162 0.585167 0.623623 O\n0.766838 0.414833 0.376377 O\n0.216970 0.270674 0.557250 O\n0.783030 0.729326 0.442750 O\n0.016408 0.226089 0.142573 O\n0.983592 0.773911 0.857427 O\n0.434470 0.134573 0.094036 O\n0.565531 0.865427 0.905964 O\n0.055946 0.861379 0.391788 O\n0.944054 0.138621 0.608212 O\n0.704216 0.085271 0.403102 O\n0.295784 0.914729 0.596898 O\n0.741792 0.584513 0.116238 O\n0.258207 0.415487 0.883762 O\n",
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"formula_full": "Fe6 Cu1 P4 H16 O28",
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},
{
"id": "mp-662789",
"created_at": "2022-09-04T14:45:10.254871Z",
"structure_string": "Te12 As8 S12 F48\n1.0\n12.045569 0.000000 0.000000\n0.000000 8.544205 0.000000\n0.000000 8.274275 15.545681\nTe As S F\n12 8 12 48\ndirect\n0.851933 0.337038 0.466792 Te\n0.234491 0.409316 0.180149 Te\n0.265509 0.409316 0.680149 Te\n0.148067 0.662962 0.533208 Te\n0.693921 0.276231 0.830093 Te\n0.806079 0.276231 0.330093 Te\n0.306079 0.723769 0.169907 Te\n0.648067 0.337038 0.966792 Te\n0.765509 0.590684 0.819851 Te\n0.734491 0.590684 0.319851 Te\n0.351933 0.662962 0.033208 Te\n0.193921 0.723769 0.669907 Te\n0.525344 0.081999 0.227193 As\n0.797405 0.707791 0.562739 As\n0.297405 0.292209 0.937261 As\n0.702595 0.707791 0.062739 As\n0.202595 0.292209 0.437261 As\n0.474656 0.918001 0.772807 As\n0.974656 0.081999 0.727193 As\n0.025344 0.918001 0.272807 As\n0.079713 0.778414 0.045022 S\n0.048867 0.514009 0.111712 S\n0.548867 0.485991 0.388288 S\n0.822104 0.214234 0.050242 S\n0.677896 0.214234 0.550242 S\n0.420287 0.778414 0.545022 S\n0.322104 0.785766 0.449758 S\n0.920287 0.221586 0.954978 S\n0.951133 0.485991 0.888288 S\n0.579713 0.221586 0.454978 S\n0.451133 0.514009 0.611712 S\n0.177896 0.785766 0.949758 S\n0.883590 0.982656 0.266007 F\n0.832767 0.143220 0.721730 F\n0.616060 0.648581 0.154838 F\n0.004616 0.286074 0.634740 F\n0.553362 0.986611 0.158739 F\n0.714650 0.762159 0.470982 F\n0.504503 0.819018 0.706419 F\n0.370115 0.087990 0.993238 F\n0.285350 0.237841 0.529018 F\n0.667233 0.143220 0.221730 F\n0.785350 0.762159 0.970982 F\n0.271317 0.499970 0.380591 F\n0.056773 0.124353 0.180946 F\n0.896466 0.605032 0.524363 F\n0.870115 0.912010 0.506762 F\n0.700885 0.805484 0.602957 F\n0.446638 0.013389 0.841261 F\n0.943227 0.875647 0.819054 F\n0.116060 0.351419 0.345162 F\n0.396466 0.394968 0.975637 F\n0.995384 0.713926 0.365260 F\n0.116410 0.017344 0.733993 F\n0.383590 0.017344 0.233993 F\n0.603534 0.605032 0.024363 F\n0.004503 0.180982 0.793581 F\n0.103534 0.394968 0.475637 F\n0.495384 0.286074 0.134740 F\n0.616410 0.982656 0.766007 F\n0.728683 0.500030 0.619409 F\n0.556773 0.875647 0.319054 F\n0.995497 0.819018 0.206419 F\n0.946638 0.986611 0.658739 F\n0.443227 0.124353 0.680946 F\n0.799115 0.805484 0.102957 F\n0.495497 0.180982 0.293581 F\n0.129885 0.087990 0.493238 F\n0.200885 0.194516 0.897043 F\n0.214650 0.237841 0.029018 F\n0.504616 0.713926 0.865260 F\n0.332767 0.856780 0.778270 F\n0.299115 0.194516 0.397043 F\n0.167233 0.856780 0.278270 F\n0.053362 0.013389 0.341261 F\n0.771317 0.500030 0.119409 F\n0.629885 0.912010 0.006762 F\n0.883940 0.648581 0.654838 F\n0.383940 0.351419 0.845162 F\n0.228683 0.499970 0.880591 F\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -338.86814309,
"band_gap": 2.627,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.86e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.444000Z",
"spacegroup": 11
}
]
}