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{
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{
"id": "mp-772540",
"created_at": "2022-09-04T14:45:10.840134Z",
"structure_string": "La16 Mn15 O48\n1.0\n5.534025 0.000000 0.000000\n2.506905 12.172799 0.000000\n2.675014 0.590381 14.568988\nLa Mn O\n16 15 48\ndirect\n0.847121 0.090340 0.205342 La\n0.404288 0.143590 0.027254 La\n0.280620 0.032315 0.405371 La\n0.656231 0.404772 0.280455 La\n0.218551 0.467837 0.093733 La\n0.964140 0.207619 0.853199 La\n0.530080 0.281155 0.656994 La\n0.906605 0.656639 0.531604 La\n0.093395 0.343361 0.468396 La\n0.469920 0.718845 0.343006 La\n0.035860 0.792381 0.146801 La\n0.781449 0.532163 0.906267 La\n0.719380 0.967685 0.594629 La\n0.343769 0.595228 0.719545 La\n0.595712 0.856410 0.972746 La\n0.152879 0.909660 0.794658 La\n0.811316 0.313066 0.062414 Mn\n0.688595 0.186622 0.436222 Mn\n0.251038 0.249608 0.249945 Mn\n0.625818 0.625155 0.125113 Mn\n0.876636 0.874136 0.374439 Mn\n0.562807 0.063479 0.810190 Mn\n0.937719 0.436157 0.688624 Mn\n0.123364 0.125864 0.625561 Mn\n0.500000 0.500000 0.500000 Mn\n0.062281 0.563843 0.311376 Mn\n0.437193 0.936521 0.189810 Mn\n0.374182 0.374845 0.874887 Mn\n0.311405 0.813378 0.563778 Mn\n0.748962 0.750392 0.750055 Mn\n0.188684 0.686934 0.937586 Mn\n0.885397 0.160056 0.053645 O\n0.981449 0.300115 0.172835 O\n0.731499 0.475310 0.067232 O\n0.351606 0.102334 0.193986 O\n0.773999 0.021737 0.432805 O\n0.489760 0.310029 0.150547 O\n0.861898 0.683167 0.022486 O\n0.524583 0.199823 0.325150 O\n0.892948 0.574028 0.202501 O\n0.855520 0.174009 0.547744 O\n0.357144 0.670654 0.047782 O\n0.885246 0.067266 0.728473 O\n0.601692 0.351751 0.443116 O\n0.978442 0.728487 0.316187 O\n0.014093 0.195243 0.353956 O\n0.387558 0.567368 0.227748 O\n0.738956 0.947256 0.110266 O\n0.740313 0.557437 0.397615 O\n0.365566 0.181907 0.522181 O\n0.148687 0.397339 0.307055 O\n0.522190 0.773193 0.182097 O\n0.403431 0.078279 0.700038 O\n0.770276 0.451369 0.576766 O\n0.275081 0.949566 0.086819 O\n0.724919 0.050434 0.913181 O\n0.229724 0.548631 0.423234 O\n0.596569 0.921721 0.299962 O\n0.477810 0.226807 0.817903 O\n0.851313 0.602661 0.692945 O\n0.259687 0.442563 0.602385 O\n0.634434 0.818093 0.477819 O\n0.261044 0.052744 0.889734 O\n0.612442 0.432632 0.772252 O\n0.985907 0.804757 0.646044 O\n0.021558 0.271513 0.683813 O\n0.398308 0.648249 0.556884 O\n0.114754 0.932734 0.271527 O\n0.642856 0.329346 0.952218 O\n0.144480 0.825991 0.452256 O\n0.475417 0.800177 0.674850 O\n0.107052 0.425972 0.797499 O\n0.226001 0.978263 0.567195 O\n0.138102 0.316833 0.977514 O\n0.510240 0.689971 0.849453 O\n0.268501 0.524690 0.932768 O\n0.648394 0.897666 0.806014 O\n0.018551 0.699885 0.827165 O\n0.114603 0.839944 0.946355 O\n",
"nsites": 79,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.45400221587946,
"density_atomic": 0.08049448721057655,
"volume": 981.4336700267819,
"volume_molar": 7.481432541145157,
"formula_full": "La16 Mn15 O48",
"formula_reduced": "La16Mn15O48",
"formula_anonymous": "A15B16C48",
"energy": -690.13490481,
"energy_per_atom": -8.735884871012658,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.13890481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.0016176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.399000Z",
"spacegroup": 2
},
{
"id": "mp-772954",
"created_at": "2022-09-04T14:40:32.574042Z",
"structure_string": "La15 Mn16 O48\n1.0\n5.531288 0.000000 0.000000\n2.583015 12.143084 0.000000\n2.704772 0.620041 14.516812\nLa Mn O\n15 16 48\ndirect\n0.972031 0.214668 0.846446 La\n0.779931 0.542044 0.908444 La\n0.905113 0.656849 0.532158 La\n0.717840 0.968226 0.596240 La\n0.842150 0.093082 0.216697 La\n0.530995 0.281323 0.658474 La\n0.657251 0.406911 0.279571 La\n0.470859 0.720724 0.337411 La\n0.336878 0.597585 0.723494 La\n0.151739 0.902541 0.793605 La\n0.281181 0.030718 0.404769 La\n0.408246 0.144784 0.028179 La\n0.222851 0.468466 0.091591 La\n0.093504 0.343976 0.468931 La\n0.035545 0.784583 0.144371 La\n0.936063 0.437522 0.687972 Mn\n0.875199 0.875377 0.374538 Mn\n0.749841 0.750656 0.752298 Mn\n0.813097 0.312351 0.062115 Mn\n0.561201 0.060702 0.814254 Mn\n0.686920 0.187580 0.437696 Mn\n0.376460 0.375016 0.875464 Mn\n0.621853 0.627850 0.123775 Mn\n0.499243 0.500760 0.500078 Mn\n0.187496 0.690828 0.938049 Mn\n0.442024 0.935443 0.185357 Mn\n0.311817 0.813127 0.562753 Mn\n0.125998 0.123563 0.625578 Mn\n0.249693 0.249960 0.249226 Mn\n0.062717 0.562453 0.311866 Mn\n0.000340 0.996623 0.999028 Mn\n0.951650 0.722651 0.849593 O\n0.960218 0.711067 0.368850 O\n0.834533 0.585410 0.741047 O\n0.664684 0.914661 0.756124 O\n0.830363 0.029968 0.888356 O\n0.957119 0.139415 0.514709 O\n0.696728 0.380440 0.788028 O\n0.946026 0.630368 0.039194 O\n0.822498 0.505910 0.414422 O\n0.580118 0.766360 0.638273 O\n0.706052 0.891306 0.265129 O\n0.928587 0.244868 0.335986 O\n0.803474 0.118069 0.708871 O\n0.668910 0.485627 0.609890 O\n0.546211 0.358507 0.984668 O\n0.794521 0.605232 0.234593 O\n0.430104 0.731871 0.828253 O\n0.687687 0.999618 0.096132 O\n0.553297 0.868682 0.460317 O\n0.788223 0.039673 0.382207 O\n0.909716 0.166137 0.010597 O\n0.461579 0.212793 0.866183 O\n0.715593 0.458392 0.117519 O\n0.584476 0.335724 0.494351 O\n0.415168 0.664542 0.504946 O\n0.292139 0.536937 0.884955 O\n0.533711 0.784215 0.148102 O\n0.087526 0.836956 0.987425 O\n0.209065 0.960261 0.621572 O\n0.444757 0.130934 0.540087 O\n0.572565 0.259215 0.166244 O\n0.295304 0.024233 0.910284 O\n0.206643 0.391240 0.764700 O\n0.330628 0.514039 0.389359 O\n0.439508 0.627892 0.022041 O\n0.066857 0.756761 0.661676 O\n0.197132 0.886164 0.290856 O\n0.418315 0.235028 0.360333 O\n0.300410 0.112130 0.732837 O\n0.050548 0.369991 0.960248 O\n0.175928 0.492557 0.583939 O\n0.302086 0.616520 0.210626 O\n0.046240 0.861047 0.485749 O\n0.171391 0.986014 0.110310 O\n0.332658 0.086732 0.243946 O\n0.165529 0.412447 0.256803 O\n0.039861 0.288850 0.631138 O\n0.083034 0.262342 0.139190 O\n",
"nsites": 79,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.353262983364264,
"density_atomic": 0.08102155383208352,
"volume": 975.0491846123665,
"volume_molar": 7.432763845137845,
"formula_full": "La15 Mn16 O48",
"formula_reduced": "La15Mn16O48",
"formula_anonymous": "A15B16C48",
"energy": -689.7158851199999,
"energy_per_atom": -8.730580824303797,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -630.05188512,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:55.364000Z",
"spacegroup": 1
},
{
"id": "mp-686128",
"created_at": "2022-09-04T14:45:13.400265Z",
"structure_string": "Bi30 Ru32 O110\n1.0\n6.337399 0.011499 3.678204\n2.123407 6.006669 3.678031\n0.099143 0.068155 58.679951\nBi Ru O\n30 32 110\ndirect\n0.461375 0.501092 0.004562 Bi\n0.474390 0.511214 0.064333 Bi\n0.474451 0.999705 0.064334 Bi\n0.501069 0.501736 0.124420 Bi\n0.507564 0.505327 0.185911 Bi\n0.507579 -0.000156 0.185906 Bi\n0.523150 0.500029 0.247090 Bi\n0.501998 0.500802 0.311701 Bi\n0.502487 0.501161 0.374392 Bi\n0.502041 0.003509 0.311705 Bi\n0.005023 0.507213 0.310064 Bi\n0.501123 0.500177 0.437250 Bi\n0.000122 0.500197 0.562435 Bi\n0.500095 0.500272 0.499917 Bi\n0.501132 0.000616 0.437254 Bi\n0.500297 0.000132 0.562428 Bi\n0.000780 0.501210 0.437089 Bi\n0.500303 0.500138 0.562430 Bi\n0.000049 0.499930 0.687513 Bi\n0.500052 0.500087 0.624973 Bi\n0.499814 0.000023 0.687527 Bi\n0.499792 0.499945 0.687527 Bi\n0.998927 0.498454 0.813032 Bi\n0.499926 0.499872 0.750043 Bi\n0.498337 0.999130 0.812906 Bi\n0.498364 0.499354 0.812911 Bi\n0.496349 0.498333 0.875878 Bi\n0.493778 0.994058 0.939441 Bi\n0.493749 0.496673 0.939445 Bi\n0.991817 0.489626 0.941119 Bi\n0.994301 0.998205 0.001146 Ru\n0.501711 0.997932 0.000300 Ru\n0.999493 0.998537 0.125461 Ru\n0.996109 0.003255 0.062181 Ru\n0.503162 0.999524 0.124713 Ru\n0.005749 0.002349 0.248970 Ru\n0.994293 0.498376 0.001144 Ru\n0.001649 0.999565 0.312400 Ru\n0.503267 0.000441 0.249469 Ru\n0.999516 0.498284 0.125458 Ru\n0.000015 0.000284 0.499949 Ru\n0.999488 -0.000110 0.187595 Ru\n0.005755 0.500126 0.248970 Ru\n0.500006 0.000039 0.499987 Ru\n-0.000153 -0.000059 0.625047 Ru\n0.500038 0.001011 0.374742 Ru\n0.000793 0.000066 0.437379 Ru\n0.000425 0.500438 0.374704 Ru\n0.999748 0.999882 0.687565 Ru\n0.499812 -0.000109 0.625051 Ru\n0.000447 0.001507 0.374703 Ru\n0.000093 0.000022 0.562481 Ru\n0.000010 0.500086 0.499949 Ru\n-0.000153 0.499840 0.625048 Ru\n0.499996 0.999758 0.750060 Ru\n0.500402 0.998691 0.875282 Ru\n0.999762 0.499985 0.750077 Ru\n0.999231 0.999908 0.812625 Ru\n0.999751 0.999678 0.750077 Ru\n0.999062 0.998466 0.875317 Ru\n0.999036 0.499975 0.875318 Ru\n0.998915 0.001022 0.937381 Ru\n0.094281 0.058781 0.084093 O\n0.088616 0.684261 0.005359 O\n0.669635 0.074534 0.009991 O\n0.094277 0.674181 0.084092 O\n0.336505 0.331024 0.114484 O\n0.085962 0.050474 0.210038 O\n0.337389 0.913927 0.041842 O\n0.084178 0.682680 0.131302 O\n0.669626 0.675922 0.009990 O\n0.675108 0.073247 0.084796 O\n0.672090 0.077026 0.134486 O\n0.921649 0.313530 0.039371 O\n0.600935 0.633350 0.079045 O\n0.336495 0.916570 0.114485 O\n0.085967 0.683248 0.210042 O\n0.332121 0.921890 0.165514 O\n0.338303 0.330713 0.238868 O\n0.078285 0.074165 0.334080 O\n0.087290 0.665468 0.260219 O\n0.913706 0.322095 0.117761 O\n0.671332 0.077705 0.209153 O\n0.672122 0.674985 0.134483 O\n0.921643 0.949834 0.039371 O\n0.909755 0.322110 0.165307 O\n0.625311 0.644290 0.198271 O\n0.384883 0.382539 0.293756 O\n0.078307 0.674906 0.334078 O\n0.674347 0.079440 0.259222 O\n0.338283 0.920051 0.238867 O\n0.329679 0.328712 0.364851 O\n0.078030 0.077728 0.458938 O\n0.080197 0.670306 0.384901 O\n0.329169 0.923496 0.290481 O\n0.669227 0.081870 0.333376 O\n0.926409 0.309487 0.244326 O\n0.909722 0.945675 0.165310 O\n0.674359 0.672436 0.259220 O\n0.626830 0.628305 0.327071 O\n0.670069 0.079949 0.384767 O\n0.377001 0.376146 0.421332 O\n0.920863 0.334330 0.291271 O\n0.329646 0.922846 0.364853 O\n0.078046 0.672714 0.458938 O\n0.078633 0.079008 0.583877 O\n0.329055 0.328340 0.490159 O\n0.329854 0.921269 0.415955 O\n0.078577 0.671239 0.509867 O\n0.671034 0.079337 0.458780 O\n0.670046 0.671843 0.384765 O\n0.920653 0.324492 0.366296 O\n0.920854 0.914618 0.291271 O\n0.329034 0.921360 0.490158 O\n0.921041 0.330594 0.416133 O\n0.670391 0.079338 0.509896 O\n0.375541 0.374729 0.546874 O\n0.078634 0.671333 0.583877 O\n0.624799 0.625598 0.453001 O\n0.078956 0.079578 0.708868 O\n0.329493 0.328837 0.615136 O\n0.329875 0.920519 0.541139 O\n0.078789 0.671087 0.634880 O\n0.670550 0.079314 0.583849 O\n0.921606 0.327720 0.490367 O\n0.921032 0.919341 0.416131 O\n0.670378 0.671070 0.509897 O\n0.375436 0.374573 0.671925 O\n0.624421 0.625267 0.578133 O\n0.329495 0.920596 0.615133 O\n0.078971 0.670514 0.708863 O\n0.921234 0.329263 0.541125 O\n0.670389 0.079365 0.634899 O\n0.079852 0.081691 0.833784 O\n0.330037 0.329391 0.740054 O\n0.078739 0.672064 0.759645 O\n0.329259 0.920688 0.666175 O\n0.921144 0.328758 0.615168 O\n0.669765 0.079704 0.708850 O\n0.670381 0.671047 0.634898 O\n0.921245 0.920529 0.541122 O\n0.079845 0.668192 0.833780 O\n0.671058 0.079012 0.759767 O\n0.624342 0.625160 0.703169 O\n0.330017 0.920189 0.740054 O\n0.374817 0.374056 0.797135 O\n0.921316 0.328539 0.666155 O\n0.330553 0.329057 0.865207 O\n0.081017 0.085098 0.958768 O\n0.329081 0.920602 0.791221 O\n0.079855 0.676078 0.883502 O\n0.668547 0.079971 0.833935 O\n0.920948 0.329111 0.740106 O\n0.671034 0.671812 0.759764 O\n0.921321 0.920913 0.666155 O\n0.921833 0.327572 0.791076 O\n0.621047 0.621990 0.829383 O\n0.369333 0.368371 0.924241 O\n0.330543 0.918764 0.865207 O\n0.081001 0.663776 0.958770 O\n0.671754 0.077119 0.884787 O\n0.330341 0.330175 0.990763 O\n0.330093 0.918654 0.916579 O\n0.918918 0.329753 0.865197 O\n0.668352 0.079262 0.959137 O\n0.921850 0.921991 0.791075 O\n0.671730 0.672862 0.884784 O\n0.603305 0.607161 0.960300 O\n0.922887 0.324306 0.915854 O\n0.330345 0.913342 0.990763 O\n0.922902 0.925972 0.915855 O\n0.915510 0.333345 0.989724 O\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-O-Ru",
"density": 8.390758813418225,
"density_atomic": 0.07716207676767685,
"volume": 2229.0742707439763,
"volume_molar": 7.8045343156480085,
"formula_full": "Bi30 Ru32 O110",
"formula_reduced": "Bi15Ru16O55",
"formula_anonymous": "A15B16C55",
"energy": -1222.07008075,
"energy_per_atom": -7.1050586090116274,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1146.50008075,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.3871118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.985000Z",
"spacegroup": 8
},
{
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