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{
"id": "mp-758301",
"created_at": "2022-09-04T14:45:16.224358Z",
"structure_string": "La16 Mn15 O48\n1.0\n5.535847 0.000000 0.000000\n2.514814 12.163570 0.000000\n2.676404 0.621321 14.568546\nLa Mn O\n16 15 48\ndirect\n0.402456 0.142533 0.029770 La\n0.846605 0.089345 0.206459 La\n0.280790 0.031483 0.405299 La\n0.656911 0.404641 0.280987 La\n0.219536 0.467788 0.093150 La\n0.963533 0.208153 0.854164 La\n0.529367 0.281964 0.657952 La\n0.906922 0.656319 0.531337 La\n0.036467 0.791847 0.145836 La\n0.470633 0.718036 0.342048 La\n0.093078 0.343681 0.468663 La\n0.780464 0.532212 0.906850 La\n0.343089 0.595359 0.719013 La\n0.719210 0.968517 0.594701 La\n0.597544 0.857467 0.970230 La\n0.153395 0.910655 0.793541 La\n0.811664 0.312862 0.062520 Mn\n0.688749 0.186537 0.436413 Mn\n0.249846 0.249770 0.249618 Mn\n0.623985 0.625236 0.124858 Mn\n0.563418 0.063077 0.810676 Mn\n0.937850 0.436126 0.688716 Mn\n0.436582 0.936923 0.189324 Mn\n0.126148 0.123758 0.625251 Mn\n0.873852 0.876242 0.374749 Mn\n0.500000 0.500000 0.500000 Mn\n0.062150 0.563874 0.311284 Mn\n0.311251 0.813463 0.563587 Mn\n0.376015 0.374764 0.875142 Mn\n0.750154 0.750230 0.750382 Mn\n0.188336 0.687138 0.937480 Mn\n0.900647 0.173373 0.013229 O\n0.790707 0.039528 0.378466 O\n0.571584 0.258429 0.165434 O\n0.948039 0.628893 0.038683 O\n0.713716 0.457168 0.119504 O\n0.927742 0.245917 0.336979 O\n0.335247 0.085356 0.244893 O\n0.955446 0.138914 0.513586 O\n0.454992 0.635416 0.015728 O\n0.083784 0.262851 0.139069 O\n0.416715 0.236467 0.361355 O\n0.790349 0.607703 0.235671 O\n0.449010 0.130657 0.538701 O\n0.823376 0.506265 0.414699 O\n0.538190 0.790206 0.132584 O\n0.165512 0.414093 0.256141 O\n0.958488 0.711338 0.369949 O\n0.793197 0.118738 0.708385 O\n0.584753 0.335675 0.494797 O\n0.299042 0.621067 0.209604 O\n0.664396 0.989792 0.094280 O\n0.814277 0.022510 0.884091 O\n0.332170 0.514187 0.389413 O\n0.707508 0.889698 0.262414 O\n0.292492 0.110302 0.737586 O\n0.667830 0.485813 0.610587 O\n0.185723 0.977490 0.115909 O\n0.041512 0.288662 0.630051 O\n0.700958 0.378933 0.790396 O\n0.335604 0.010208 0.905720 O\n0.415247 0.664325 0.505203 O\n0.206803 0.881262 0.291615 O\n0.461810 0.209794 0.867416 O\n0.834488 0.585907 0.743859 O\n0.176624 0.493735 0.585301 O\n0.550990 0.869343 0.461299 O\n0.583285 0.763533 0.638645 O\n0.209651 0.392297 0.764329 O\n0.545008 0.364584 0.984272 O\n0.044554 0.861086 0.486414 O\n0.916216 0.737149 0.860931 O\n0.664753 0.914644 0.755107 O\n0.286284 0.542832 0.880496 O\n0.072258 0.754083 0.663021 O\n0.209293 0.960472 0.621534 O\n0.051961 0.371107 0.961317 O\n0.428416 0.741571 0.834566 O\n0.099353 0.826627 0.986771 O\n",
"nsites": 79,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.45696922464789,
"density_atomic": 0.08053149182281179,
"volume": 980.9826964812545,
"volume_molar": 7.477994786499331,
"formula_full": "La16 Mn15 O48",
"formula_reduced": "La16Mn15O48",
"formula_anonymous": "A15B16C48",
"energy": -690.1477148199999,
"energy_per_atom": -8.736047023037974,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.15171482,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 57.0012521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.309000Z",
"spacegroup": 2
},
{
"id": "mp-758162",
"created_at": "2022-09-04T14:44:58.613007Z",
"structure_string": "Sr16 Ru15 O48\n1.0\n7.894973 0.000000 0.000000\n-0.003610 7.899519 0.000000\n-0.010721 -0.014541 16.142894\nSr Ru O\n16 15 48\ndirect\n0.249239 0.748306 0.126303 Sr\n0.270852 0.762613 0.615812 Sr\n0.729148 0.237387 0.384188 Sr\n0.750761 0.251694 0.873697 Sr\n0.264377 0.228095 0.383731 Sr\n0.249014 0.249869 0.874033 Sr\n0.750018 0.750817 0.874132 Sr\n0.737157 0.767903 0.383105 Sr\n0.262843 0.232097 0.616895 Sr\n0.735623 0.771905 0.616269 Sr\n0.249982 0.249183 0.125868 Sr\n0.750986 0.750131 0.125967 Sr\n0.750417 0.249414 0.125617 Sr\n0.724920 0.235938 0.616653 Sr\n0.275080 0.764062 0.383347 Sr\n0.249583 0.750586 0.874383 Sr\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.999987 0.999969 0.748356 Ru\n0.000013 0.000031 0.251644 Ru\n0.500000 0.000000 0.000000 Ru\n0.499653 0.000086 0.750232 Ru\n0.000071 0.500128 0.746166 Ru\n0.000000 0.500000 0.500000 Ru\n0.999929 0.499872 0.253834 Ru\n0.500347 0.999914 0.249768 Ru\n0.000000 0.500000 0.000000 Ru\n0.499936 0.499495 0.250742 Ru\n0.500000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.500064 0.500505 0.749258 Ru\n0.962423 0.748230 0.499756 O\n0.952813 0.750413 0.750214 O\n0.952950 0.750796 0.249914 O\n0.954348 0.749768 0.999750 O\n0.000064 0.999321 0.125271 O\n0.004210 0.997331 0.624308 O\n0.999936 0.000679 0.874729 O\n0.995790 0.002669 0.375692 O\n0.250296 0.954591 0.249359 O\n0.249935 0.953512 0.000088 O\n0.250736 0.954704 0.752239 O\n0.750202 0.452356 0.746052 O\n0.239763 0.976275 0.498503 O\n0.751807 0.459605 0.504786 O\n0.749361 0.453550 0.246830 O\n0.749984 0.454184 0.002516 O\n0.047050 0.249204 0.750086 O\n0.037577 0.251770 0.500244 O\n0.047187 0.249587 0.249786 O\n0.045652 0.250232 0.000250 O\n0.500876 0.998215 0.877943 O\n0.992786 0.498369 0.874547 O\n0.501979 0.998780 0.366303 O\n0.983570 0.499146 0.376237 O\n0.499124 0.001785 0.122057 O\n0.016430 0.500854 0.623763 O\n0.498021 0.001220 0.633697 O\n0.007214 0.501631 0.125453 O\n0.454256 0.249788 0.249862 O\n0.453602 0.250189 0.998963 O\n0.474104 0.259739 0.499014 O\n0.455475 0.250018 0.752789 O\n0.749264 0.045296 0.247761 O\n0.750065 0.046488 0.999912 O\n0.749704 0.045409 0.750641 O\n0.760237 0.023725 0.501497 O\n0.248193 0.540395 0.495214 O\n0.250639 0.546450 0.753170 O\n0.250016 0.545816 0.997484 O\n0.249798 0.547644 0.253948 O\n0.490470 0.495649 0.625257 O\n0.492471 0.497078 0.124800 O\n0.507529 0.502922 0.875200 O\n0.509530 0.504351 0.374743 O\n0.544525 0.749982 0.247211 O\n0.545744 0.750212 0.750138 O\n0.546398 0.749811 0.001037 O\n0.525896 0.740261 0.500986 O\n",
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"elements": [
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"Ru",
"O"
],
"chemical_system": "O-Ru-Sr",
"density": 6.079457239773535,
"density_atomic": 0.07846832806618244,
"volume": 1006.775624598107,
"volume_molar": 7.674613322869265,
"formula_full": "Sr16 Ru15 O48",
"formula_reduced": "Sr16(Ru5O16)3",
"formula_anonymous": "A15B16C48",
"energy": -575.95612741,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:48.017000Z",
"spacegroup": 2
},
{
"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 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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": [
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"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,
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"updated_at": "2021-11-28T01:36:58.985000Z",
"spacegroup": 8
},
{
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