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{
"count": 146323,
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"results": [
{
"id": "mp-1247717",
"created_at": "2022-09-04T14:41:20.228176Z",
"structure_string": "Ca32 Mn24 Al8 O88\n1.0\n10.824257 -0.016325 -0.060800\n-0.022623 15.228153 0.045775\n-0.059590 0.032394 10.760565\nCa Mn Al O\n32 24 8 88\ndirect\n0.010276 0.112635 0.500502 Ca\n0.021339 0.120764 0.991920 Ca\n0.021050 0.627842 0.501667 Ca\n0.023600 0.626142 0.995569 Ca\n0.522131 0.127400 0.505432 Ca\n0.525352 0.121649 0.975284 Ca\n0.520844 0.625305 0.499390 Ca\n0.527052 0.629404 0.996009 Ca\n0.496076 0.365729 0.005768 Ca\n0.476717 0.382500 0.509064 Ca\n0.499439 0.874587 0.978502 Ca\n0.481757 0.872484 0.508247 Ca\n0.970195 0.379724 0.001629 Ca\n0.974298 0.387027 0.508629 Ca\n0.982780 0.874804 0.011068 Ca\n0.973018 0.873081 0.507151 Ca\n0.229604 0.385018 0.257170 Ca\n0.239785 0.378637 0.744256 Ca\n0.227860 0.881244 0.242490 Ca\n0.239554 0.877703 0.758780 Ca\n0.729705 0.385249 0.249677 Ca\n0.727765 0.374906 0.752040 Ca\n0.739564 0.866814 0.242177 Ca\n0.726688 0.874913 0.742177 Ca\n0.248068 0.120100 0.251955 Ca\n0.273789 0.119621 0.735937 Ca\n0.265805 0.620936 0.257653 Ca\n0.256378 0.630897 0.747281 Ca\n0.755721 0.119479 0.255393 Ca\n0.765115 0.119258 0.754232 Ca\n0.777340 0.626365 0.255502 Ca\n0.777087 0.624321 0.757552 Ca\n0.997096 0.993722 0.254337 Mn\n0.998675 0.997921 0.754316 Mn\n0.998383 0.501976 0.252390 Mn\n0.006761 0.499073 0.753865 Mn\n0.496471 0.501721 0.247007 Mn\n0.505371 0.500548 0.742823 Mn\n0.258894 0.004209 0.003688 Mn\n0.248947 0.500254 0.501471 Mn\n0.751062 0.997529 0.994801 Mn\n0.742919 0.000036 0.500322 Mn\n0.748688 0.501166 0.004201 Mn\n0.751128 0.501177 0.498752 Mn\n0.253140 0.745204 0.998236 Mn\n0.250645 0.753915 0.496872 Mn\n0.753286 0.243371 0.004234 Mn\n0.752628 0.251183 0.504787 Mn\n0.752947 0.749415 0.998426 Mn\n0.751959 0.747871 0.500827 Mn\n0.992306 0.249099 0.755464 Mn\n0.004901 0.747398 0.252839 Mn\n0.001474 0.752217 0.750387 Mn\n0.499318 0.248890 0.743675 Mn\n0.506564 0.746981 0.254491 Mn\n0.499170 0.749059 0.747931 Mn\n0.510353 0.981536 0.227134 Al\n0.497807 0.999059 0.741456 Al\n0.230066 0.995705 0.514349 Al\n0.232975 0.493778 0.016956 Al\n0.251647 0.253793 0.954914 Al\n0.270545 0.240796 0.469926 Al\n0.985767 0.265340 0.283785 Al\n0.518300 0.261475 0.272328 Al\n0.116748 0.767327 0.113576 O\n0.103979 0.770396 0.600419 O\n0.561241 0.242374 0.117942 O\n0.605946 0.275975 0.603352 O\n0.602171 0.768897 0.102162 O\n0.599357 0.762983 0.600146 O\n0.392489 0.216650 0.356082 O\n0.395872 0.229373 0.886895 O\n0.390924 0.727483 0.389810 O\n0.401549 0.733283 0.899288 O\n0.899203 0.228126 0.411539 O\n0.900534 0.233562 0.900845 O\n0.897449 0.729186 0.397397 O\n0.897027 0.727893 0.896422 O\n0.136345 0.232069 0.337319 O\n0.153318 0.234585 0.823355 O\n0.148395 0.728151 0.354205 O\n0.144347 0.735827 0.851695 O\n0.653480 0.233406 0.356879 O\n0.646543 0.232325 0.853252 O\n0.653216 0.727727 0.357781 O\n0.646446 0.730903 0.850507 O\n0.359373 0.263512 0.625603 O\n0.349717 0.769872 0.646208 O\n0.893303 0.243941 0.149190 O\n0.861037 0.278718 0.644192 O\n0.859285 0.768133 0.142750 O\n0.855074 0.772384 0.646900 O\n0.360247 0.477272 0.133557 O\n0.357147 0.479586 0.642735 O\n0.366021 0.014099 0.163238 O\n0.359631 0.989551 0.627022 O\n0.854372 0.480026 0.148252 O\n0.858189 0.479486 0.649716 O\n0.855956 0.983955 0.145082 O\n0.858782 0.979647 0.646132 O\n0.139110 0.015613 0.363832 O\n0.149478 0.025188 0.863044 O\n0.148779 0.515621 0.352756 O\n0.163169 0.512621 0.859167 O\n0.590027 0.037573 0.345652 O\n0.643156 0.012881 0.852464 O\n0.646077 0.521356 0.349905 O\n0.637332 0.520895 0.862086 O\n0.394275 0.015548 0.888381 O\n0.392621 0.517232 0.394846 O\n0.881264 0.025556 0.383877 O\n0.894905 0.021687 0.895439 O\n0.900074 0.523052 0.396835 O\n0.899693 0.513200 0.898562 O\n0.100259 0.475563 0.111377 O\n0.109856 0.479782 0.606976 O\n0.108407 0.998000 0.113402 O\n0.101670 0.980027 0.613832 O\n0.602689 0.479542 0.107747 O\n0.612444 0.481461 0.599574 O\n0.609885 0.977289 0.098929 O\n0.603531 0.983611 0.602392 O\n0.004977 0.379048 0.290818 O\n0.021169 0.373444 0.783644 O\n0.008902 0.868115 0.287131 O\n0.017296 0.876392 0.797505 O\n0.500044 0.376352 0.287702 O\n0.497017 0.377581 0.790417 O\n0.488813 0.871426 0.278242 O\n0.502915 0.874401 0.769699 O\n0.499219 0.125531 0.717300 O\n0.480797 0.626144 0.205989 O\n0.475735 0.623233 0.722469 O\n0.988703 0.128681 0.710104 O\n0.996051 0.622233 0.209025 O\n0.999198 0.624470 0.717278 O\n0.210895 0.176019 0.064766 O\n0.238416 0.126073 0.517452 O\n0.253615 0.617961 0.032291 O\n0.239689 0.623858 0.536060 O\n0.737547 0.120781 0.037139 O\n0.738253 0.128192 0.541383 O\n0.741988 0.625799 0.038851 O\n0.743808 0.624294 0.543486 O\n0.246726 0.363216 0.469250 O\n0.257038 0.367962 0.985906 O\n0.262964 0.879899 0.457570 O\n0.282374 0.868192 0.005206 O\n0.763586 0.377168 0.458216 O\n0.748498 0.369656 0.982767 O\n0.751326 0.875512 0.457585 O\n0.763541 0.874140 0.958885 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.9554338302907825,
"density_atomic": 0.08570014895744513,
"volume": 1773.6258553701746,
"volume_molar": 7.026989839878021,
"formula_full": "Ca32 Mn24 Al8 O88",
"formula_reduced": "Ca4Mn3AlO11",
"formula_anonymous": "AB3C4D11",
"energy": -1160.0723558900002,
"energy_per_atom": -7.632054972960527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1059.58435589,
"band_gap": 0.0741,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.088000Z",
"spacegroup": 1
},
{
"id": "mp-565814",
"created_at": "2022-09-04T14:40:55.836530Z",
"structure_string": "Fe16 O24\n1.0\n-4.778057 4.778057 4.778057\n4.778057 -4.778057 4.778057\n4.778057 4.778057 -4.778057\nFe O\n16 24\ndirect\n0.250000 0.211939 0.961939 Fe\n0.288061 0.538061 0.750000 Fe\n0.750000 0.788061 0.038061 Fe\n0.038061 0.750000 0.788061 Fe\n0.250000 0.711939 0.461939 Fe\n0.961939 0.250000 0.211939 Fe\n0.538061 0.750000 0.288061 Fe\n0.461939 0.250000 0.711939 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.288061 0.538061 Fe\n0.211939 0.961939 0.250000 Fe\n0.788061 0.038061 0.750000 Fe\n0.711939 0.461939 0.250000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.273582 0.006498 0.047562 O\n0.267084 0.773582 0.726019 O\n0.726019 0.267084 0.773582 O\n0.047562 0.273582 0.006498 O\n0.493502 0.767084 0.041064 O\n0.006498 0.047562 0.273582 O\n0.226019 0.452438 0.458936 O\n0.547562 0.541064 0.773981 O\n0.506498 0.232916 0.958936 O\n0.232916 0.958936 0.506498 O\n0.541064 0.773981 0.547562 O\n0.958936 0.506498 0.232916 O\n0.952438 0.726418 0.993502 O\n0.041064 0.493502 0.767084 O\n0.732916 0.226418 0.273981 O\n0.773981 0.547562 0.541064 O\n0.452438 0.458936 0.226019 O\n0.767084 0.041064 0.493502 O\n0.458936 0.226019 0.452438 O\n0.773582 0.726019 0.267084 O\n0.993502 0.952438 0.726418 O\n0.226418 0.273981 0.732916 O\n0.726418 0.993502 0.952438 O\n0.273981 0.732916 0.226418 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.861809518610571,
"density_atomic": 0.09167396613994874,
"volume": 436.32889122454156,
"volume_molar": 6.5690850015222955,
"formula_full": "Fe16 O24",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -319.70310177,
"energy_per_atom": -7.9925775442499996,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -267.11910177,
"band_gap": 1.3902,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9999999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.851000Z",
"spacegroup": 206
},
{
"id": "mp-1215070",
"created_at": "2022-09-04T14:42:26.671879Z",
"structure_string": "Ca8 Al16 Si16 W16 O64\n1.0\n9.480928 0.000000 0.000000\n0.000000 14.257246 0.000000\n0.000000 0.000000 14.579099\nCa Al Si W O\n8 16 16 16 64\ndirect\n0.365753 0.138397 0.596525 Ca\n0.134247 0.861603 0.096525 Ca\n0.634247 0.638397 0.903475 Ca\n0.865753 0.361603 0.403475 Ca\n0.609622 0.335722 0.119047 Ca\n0.890378 0.664278 0.619047 Ca\n0.390378 0.835722 0.380953 Ca\n0.109622 0.164278 0.880953 Ca\n0.073693 0.032446 0.643778 Al\n0.426307 0.967554 0.143778 Al\n0.926307 0.532446 0.856222 Al\n0.573693 0.467554 0.356222 Al\n0.240549 0.248001 0.074328 Al\n0.259451 0.751999 0.574328 Al\n0.759451 0.748001 0.425672 Al\n0.740549 0.251999 0.925672 Al\n0.080896 0.518556 0.148859 Al\n0.419104 0.481444 0.648859 Al\n0.919104 0.018556 0.351141 Al\n0.580896 0.981444 0.851141 Al\n0.242062 0.249908 0.371643 Al\n0.257938 0.750092 0.871643 Al\n0.757938 0.749908 0.128357 Al\n0.742062 0.250092 0.628357 Al\n0.172635 0.094230 0.223937 Si\n0.327365 0.905770 0.723937 Si\n0.827365 0.594230 0.276063 Si\n0.672635 0.405770 0.776063 Si\n0.995303 0.177903 0.496452 Si\n0.504697 0.822097 0.996452 Si\n0.004697 0.677903 0.003548 Si\n0.495303 0.322097 0.503548 Si\n0.331653 0.399579 0.220952 Si\n0.168347 0.600421 0.720952 Si\n0.668347 0.899579 0.279048 Si\n0.831653 0.100421 0.779048 Si\n0.497322 0.129019 0.002390 Si\n0.002678 0.870981 0.502390 Si\n0.502678 0.629019 0.497610 Si\n0.997322 0.370981 0.997610 Si\n0.679015 0.172355 0.273263 W\n0.820985 0.827645 0.773263 W\n0.320985 0.672355 0.226737 W\n0.179015 0.327645 0.726737 W\n0.431557 0.062207 0.391789 W\n0.068443 0.937793 0.891789 W\n0.568443 0.562207 0.108211 W\n0.931557 0.437793 0.608211 W\n0.121272 0.523907 0.458782 W\n0.378728 0.476093 0.958782 W\n0.878728 0.023907 0.041218 W\n0.621272 0.976093 0.541218 W\n0.075366 0.792306 0.305772 W\n0.424634 0.207694 0.805772 W\n0.924634 0.292306 0.194228 W\n0.575366 0.707694 0.694228 W\n0.017589 0.409287 0.104169 O\n0.482411 0.590713 0.604169 O\n0.982411 0.909287 0.395831 O\n0.517589 0.090713 0.895831 O\n0.243896 0.346903 0.300369 O\n0.256104 0.653097 0.800369 O\n0.756104 0.846903 0.199631 O\n0.743896 0.153097 0.699631 O\n0.089115 0.597937 0.058897 O\n0.410885 0.402063 0.558897 O\n0.910885 0.097937 0.441103 O\n0.589115 0.902063 0.941103 O\n0.615581 0.214099 0.010297 O\n0.884419 0.785901 0.510297 O\n0.384419 0.714099 0.489703 O\n0.115581 0.285901 0.989703 O\n0.520311 0.053722 0.083639 O\n0.979689 0.946278 0.583639 O\n0.479689 0.553722 0.416361 O\n0.020311 0.446278 0.916361 O\n0.255385 0.006981 0.172575 O\n0.244615 0.993019 0.672575 O\n0.744615 0.506981 0.327425 O\n0.755385 0.493019 0.827425 O\n0.252101 0.495560 0.189700 O\n0.247899 0.504440 0.689700 O\n0.747899 0.995560 0.310300 O\n0.752101 0.004440 0.810300 O\n0.109384 0.130662 0.569762 O\n0.390616 0.869338 0.069762 O\n0.890616 0.630662 0.930238 O\n0.609384 0.369338 0.430238 O\n0.142798 0.183271 0.154837 O\n0.357202 0.816729 0.654837 O\n0.857202 0.683271 0.345163 O\n0.642798 0.316729 0.845163 O\n0.376921 0.251749 0.455886 O\n0.123079 0.748251 0.955886 O\n0.623079 0.751749 0.044114 O\n0.876921 0.248251 0.544114 O\n0.974080 0.553990 0.238561 O\n0.525920 0.446010 0.738561 O\n0.025920 0.053990 0.261439 O\n0.474080 0.946010 0.761439 O\n0.356033 0.327959 0.130989 O\n0.143967 0.672041 0.630989 O\n0.643967 0.827959 0.369011 O\n0.856033 0.172041 0.869011 O\n0.838338 0.326016 0.998096 O\n0.661662 0.673984 0.498096 O\n0.161662 0.826016 0.501904 O\n0.338338 0.173984 0.001904 O\n0.493879 0.424840 0.254129 O\n0.006121 0.575160 0.754129 O\n0.506121 0.924840 0.245871 O\n0.993879 0.075160 0.745871 O\n0.270235 0.140012 0.310023 O\n0.229765 0.859988 0.810023 O\n0.729765 0.640012 0.189977 O\n0.770235 0.359988 0.689977 O\n0.075280 0.249873 0.425148 O\n0.424720 0.750127 0.925148 O\n0.924720 0.749873 0.074852 O\n0.575280 0.250127 0.574852 O\n",
"nsites": 120,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Si",
"W",
"O"
],
"chemical_system": "Al-Ca-O-Si-W",
"density": 4.35390188079258,
"density_atomic": 0.06089253709429469,
"volume": 1970.6848445840726,
"volume_molar": 9.88978460640334,
"formula_full": "Ca8 Al16 Si16 W16 O64",
"formula_reduced": "CaAl2Si2(WO4)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -944.38444448,
"energy_per_atom": -7.869870370666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -829.40844448,
"band_gap": 0.7232999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.402000Z",
"spacegroup": 19
},
{
"id": "mp-27085",
"created_at": "2022-09-04T14:40:39.145496Z",
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{
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"structure_string": "Li8 Mn16 F40\n1.0\n10.930012 0.000000 0.000000\n0.000000 5.520591 0.000000\n0.000000 5.018632 13.388659\nLi Mn F\n8 16 40\ndirect\n0.415676 0.278709 0.530045 Li\n0.934106 0.040789 0.731356 Li\n0.434106 0.959211 0.768644 Li\n0.915676 0.721291 0.969955 Li\n0.084324 0.278709 0.030045 Li\n0.565894 0.040789 0.231356 Li\n0.065894 0.959211 0.268644 Li\n0.584324 0.721291 0.469955 Li\n0.022588 0.572189 0.174499 Mn\n0.719362 0.165405 0.544883 Mn\n0.037446 0.360744 0.412428 Mn\n0.197662 0.089745 0.662523 Mn\n0.537446 0.639256 0.087572 Mn\n0.219362 0.834595 0.955117 Mn\n0.697662 0.910255 0.837477 Mn\n0.522588 0.427811 0.325501 Mn\n0.477412 0.572189 0.674499 Mn\n0.302338 0.089745 0.162523 Mn\n0.780638 0.165405 0.044883 Mn\n0.462554 0.360744 0.912428 Mn\n0.802338 0.910255 0.337477 Mn\n0.962554 0.639256 0.587572 Mn\n0.280638 0.834595 0.455117 Mn\n0.977412 0.427811 0.825501 Mn\n0.661600 0.904906 0.987574 F\n0.685810 0.518403 0.411193 F\n0.903679 0.850514 0.075401 F\n0.873647 0.043743 0.862012 F\n0.545197 0.186039 0.805417 F\n0.940955 0.695868 0.300252 F\n0.150688 0.478240 0.289936 F\n0.562823 0.361246 0.587583 F\n0.902097 0.346642 0.523593 F\n0.271982 0.973638 0.806194 F\n0.650688 0.521760 0.210064 F\n0.440955 0.304132 0.199748 F\n0.771982 0.026362 0.693806 F\n0.403679 0.149486 0.424599 F\n0.185810 0.481597 0.088807 F\n0.402097 0.653358 0.976407 F\n0.161600 0.095094 0.512426 F\n0.062823 0.638754 0.912417 F\n0.626353 0.043743 0.362012 F\n0.045197 0.813961 0.694583 F\n0.954803 0.186039 0.305417 F\n0.373647 0.956257 0.637988 F\n0.937177 0.361246 0.087583 F\n0.838400 0.904906 0.487574 F\n0.597903 0.346642 0.023593 F\n0.814190 0.518403 0.911193 F\n0.596321 0.850514 0.575401 F\n0.228018 0.973638 0.306194 F\n0.559045 0.695868 0.800252 F\n0.349312 0.478240 0.789936 F\n0.728018 0.026362 0.193806 F\n0.097903 0.653358 0.476407 F\n0.437177 0.638754 0.412417 F\n0.849312 0.521760 0.710064 F\n0.059045 0.304132 0.699748 F\n0.454803 0.813961 0.194583 F\n0.126353 0.956257 0.137988 F\n0.096321 0.149486 0.924599 F\n0.314190 0.481597 0.588807 F\n0.338400 0.095094 0.012426 F\n",
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{
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{
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"structure_string": "Li8 Mn16 O4 F32\n1.0\n8.275419 0.000000 0.000000\n0.113679 10.090070 0.000000\n0.092089 4.129355 9.618946\nLi Mn O F\n8 16 4 32\ndirect\n0.534583 0.773441 0.716251 Li\n0.027690 0.721764 0.766652 Li\n0.936489 0.897723 0.261557 Li\n0.537922 0.415133 0.773839 Li\n0.467833 0.593486 0.239678 Li\n0.023093 0.066560 0.722517 Li\n0.968245 0.255719 0.210483 Li\n0.473020 0.223545 0.286211 Li\n0.760608 0.841195 0.927360 Mn\n0.775934 0.955030 0.485996 Mn\n0.516680 0.924772 0.191399 Mn\n0.702120 0.505456 0.032999 Mn\n0.277180 0.698156 0.493266 Mn\n0.638678 0.686068 0.446930 Mn\n0.182855 0.821463 0.027103 Mn\n0.971348 0.430231 0.673478 Mn\n0.043126 0.550625 0.304329 Mn\n0.843320 0.183986 0.967821 Mn\n0.357688 0.306649 0.543175 Mn\n0.755825 0.309578 0.462125 Mn\n0.309848 0.500993 0.992142 Mn\n0.460450 0.031575 0.824954 Mn\n0.179891 0.013072 0.490883 Mn\n0.238181 0.162300 0.032550 Mn\n0.616055 0.919739 0.765739 O\n0.719308 0.893253 0.325390 O\n0.339545 0.979277 0.011550 O\n0.426226 0.728699 0.326918 O\n0.984012 0.950501 0.908459 F\n0.992707 0.921115 0.646229 F\n0.209542 0.711729 0.890486 F\n0.358322 0.852766 0.573817 F\n0.879116 0.650885 0.920959 F\n0.719703 0.739565 0.615097 F\n0.093732 0.860150 0.408802 F\n0.527038 0.586394 0.872896 F\n0.100040 0.604149 0.670797 F\n0.995339 0.760802 0.183925 F\n0.463515 0.551089 0.607048 F\n0.766804 0.383530 0.805612 F\n0.380572 0.339446 0.913099 F\n0.845342 0.530500 0.468887 F\n0.168021 0.462527 0.495883 F\n0.646451 0.675605 0.103984 F\n0.242635 0.590150 0.167730 F\n0.541576 0.428090 0.406395 F\n0.062485 0.256872 0.853356 F\n0.526390 0.251341 0.699164 F\n0.884856 0.414422 0.269296 F\n0.681951 0.020277 0.999157 F\n0.491035 0.415668 0.151071 F\n0.913061 0.243962 0.625305 F\n0.246852 0.104483 0.676426 F\n0.289215 0.218849 0.401679 F\n0.139708 0.343061 0.088621 F\n0.630679 0.147453 0.435591 F\n0.779446 0.292624 0.094608 F\n0.958555 0.125148 0.397993 F\n0.389504 0.098405 0.214068 F\n0.008056 0.078960 0.130262 F\n",
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{
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"structure_string": "Li16 Mn16 B16 O48\n1.0\n9.110288 0.000000 0.000000\n0.000000 10.537913 0.000000\n0.000000 0.407187 10.543610\nLi Mn B O\n16 16 16 48\ndirect\n0.737353 0.161687 0.542387 Li\n0.762647 0.661687 0.542387 Li\n0.237353 0.338313 0.457613 Li\n0.262647 0.838313 0.457613 Li\n0.255398 0.090211 0.295484 Li\n0.244602 0.590211 0.295484 Li\n0.739398 0.339020 0.207297 Li\n0.760602 0.839020 0.207297 Li\n0.756050 0.089989 0.046118 Li\n0.743950 0.589989 0.046118 Li\n0.256050 0.410011 0.953882 Li\n0.243950 0.910011 0.953882 Li\n0.239398 0.160980 0.792703 Li\n0.260602 0.660980 0.792703 Li\n0.755398 0.409789 0.704516 Li\n0.744602 0.909789 0.704516 Li\n0.413175 0.119415 0.547004 Mn\n0.086825 0.619415 0.547004 Mn\n0.913175 0.380585 0.452996 Mn\n0.586825 0.880585 0.452996 Mn\n0.916996 0.122356 0.296093 Mn\n0.583004 0.622356 0.296093 Mn\n0.412616 0.372717 0.208928 Mn\n0.087384 0.872717 0.208928 Mn\n0.415962 0.130192 0.039920 Mn\n0.084038 0.630192 0.039920 Mn\n0.915962 0.369808 0.960080 Mn\n0.584038 0.869808 0.960080 Mn\n0.912616 0.127283 0.791072 Mn\n0.587384 0.627283 0.791072 Mn\n0.416996 0.377644 0.703907 Mn\n0.083004 0.877644 0.703907 Mn\n0.080166 0.130145 0.541893 B\n0.419834 0.630145 0.541893 B\n0.580166 0.369855 0.458107 B\n0.919834 0.869855 0.458107 B\n0.580742 0.131136 0.291534 B\n0.919258 0.631136 0.291534 B\n0.080967 0.380798 0.208762 B\n0.419033 0.880798 0.208762 B\n0.081560 0.119809 0.041116 B\n0.418440 0.619809 0.041116 B\n0.581560 0.380191 0.958884 B\n0.918440 0.880191 0.958884 B\n0.580967 0.119202 0.791238 B\n0.919033 0.619202 0.791238 B\n0.080742 0.368864 0.708466 B\n0.419258 0.868864 0.708466 B\n0.089833 0.409581 0.580778 O\n0.410167 0.909581 0.580778 O\n0.705018 0.355763 0.532321 O\n0.794982 0.855763 0.532321 O\n0.442761 0.339951 0.509658 O\n0.057239 0.839951 0.509658 O\n0.942761 0.160049 0.490342 O\n0.557239 0.660049 0.490342 O\n0.205018 0.144237 0.467679 O\n0.294982 0.644237 0.467679 O\n0.589833 0.090419 0.419222 O\n0.910167 0.590419 0.419222 O\n0.592227 0.409913 0.330144 O\n0.907773 0.909913 0.330144 O\n0.202702 0.394579 0.285848 O\n0.297298 0.894579 0.285848 O\n0.946600 0.340325 0.260275 O\n0.553400 0.840325 0.260275 O\n0.443602 0.161272 0.237896 O\n0.706607 0.145384 0.218761 O\n0.056398 0.661272 0.237896 O\n0.793393 0.645384 0.218761 O\n0.089991 0.087931 0.170575 O\n0.410009 0.587931 0.170575 O\n0.092064 0.411511 0.078919 O\n0.407936 0.911511 0.078919 O\n0.704463 0.392643 0.034781 O\n0.795537 0.892643 0.034781 O\n0.447066 0.340268 0.012176 O\n0.052934 0.840268 0.012176 O\n0.947066 0.159732 0.987824 O\n0.552934 0.659732 0.987824 O\n0.204463 0.107357 0.965219 O\n0.295537 0.607357 0.965219 O\n0.592064 0.088489 0.921081 O\n0.907936 0.588489 0.921081 O\n0.589991 0.412069 0.829425 O\n0.910009 0.912069 0.829425 O\n0.206607 0.354616 0.781239 O\n0.943602 0.338728 0.762104 O\n0.293393 0.854616 0.781239 O\n0.556398 0.838728 0.762104 O\n0.446600 0.159675 0.739725 O\n0.053400 0.659675 0.739725 O\n0.702702 0.105421 0.714152 O\n0.797298 0.605421 0.714152 O\n0.092227 0.090087 0.669856 O\n0.407773 0.590087 0.669856 O\n",
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{
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{
"id": "mp-759023",
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"structure_string": "Li16 Mn16 F48\n1.0\n-6.139209 6.139209 6.196351\n6.139209 -6.139209 6.196351\n6.139209 6.139209 -6.196351\nLi Mn F\n16 16 48\ndirect\n0.748643 0.871965 0.371365 Li\n0.375000 0.625000 0.250000 Li\n0.621965 0.750600 0.623322 Li\n0.875000 0.625000 0.250000 Li\n0.750000 0.250000 0.500000 Li\n0.375000 0.625000 0.750000 Li\n0.250000 0.750000 0.500000 Li\n0.127278 0.998643 0.376678 Li\n0.249400 0.872722 0.871365 Li\n0.375000 0.125000 0.750000 Li\n0.500600 0.377278 0.628635 Li\n0.622722 0.251357 0.123322 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.128035 0.499400 0.876678 Li\n0.001357 0.378035 0.128635 Li\n0.744669 0.744669 0.000000 Mn\n0.375000 0.125000 0.250000 Mn\n0.494669 0.994669 0.500000 Mn\n0.633392 0.521681 0.365914 Mn\n0.594233 0.982521 0.865914 Mn\n0.732521 0.366608 0.888289 Mn\n0.271681 0.405767 0.388289 Mn\n0.875000 0.125000 0.250000 Mn\n0.875000 0.625000 0.750000 Mn\n0.478319 0.844233 0.111711 Mn\n0.017479 0.883392 0.611711 Mn\n0.155767 0.267479 0.634086 Mn\n0.116608 0.728319 0.134086 Mn\n0.005331 0.505331 0.500000 Mn\n0.875000 0.125000 0.750000 Mn\n0.255331 0.255331 0.000000 Mn\n0.799743 0.726829 0.385114 F\n0.782543 0.715336 0.618231 F\n0.290583 0.757261 0.344921 F\n0.556640 0.082587 0.345511 F\n0.579746 0.760972 0.779342 F\n0.650977 0.941026 0.647510 F\n0.293517 0.003467 0.352490 F\n0.054339 0.709417 0.466678 F\n0.507261 0.662340 0.966678 F\n0.981630 0.800404 0.220658 F\n0.737076 0.211129 0.654489 F\n0.832587 0.987076 0.025946 F\n0.788871 0.443360 0.525946 F\n0.412340 0.945661 0.655079 F\n0.408284 0.835370 0.885114 F\n0.465336 0.347105 0.432793 F\n0.835689 0.217457 0.932793 F\n0.753467 0.900977 0.209951 F\n0.058974 0.706483 0.709951 F\n0.550404 0.829746 0.318774 F\n0.239028 0.018370 0.818774 F\n0.097105 0.164311 0.381769 F\n0.164630 0.049743 0.572914 F\n0.273171 0.658284 0.072914 F\n0.476829 0.591716 0.427086 F\n0.585370 0.200257 0.927086 F\n0.652895 0.085689 0.118231 F\n0.199596 0.420254 0.181226 F\n0.510972 0.231630 0.681226 F\n0.691026 0.543517 0.790049 F\n0.996532 0.349023 0.290049 F\n0.284664 0.902895 0.067207 F\n0.914311 0.032543 0.567207 F\n0.341716 0.414630 0.614886 F\n0.337660 0.304339 0.844921 F\n0.917413 0.262924 0.474054 F\n0.961129 0.806640 0.974054 F\n0.012924 0.038871 0.845511 F\n0.768370 0.449596 0.279342 F\n0.695661 0.540583 0.033322 F\n0.242739 0.587660 0.533322 F\n0.456483 0.246533 0.147510 F\n0.099023 0.308974 0.852490 F\n0.170254 0.489028 0.720658 F\n0.193360 0.167413 0.154489 F\n0.459417 0.492739 0.155079 F\n0.967457 0.534664 0.881769 F\n0.950257 0.523171 0.114886 F\n",
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{
"id": "mp-831260",
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"structure_string": "Li4 Mn16 P12 O48\n1.0\n6.590078 0.000000 0.000000\n0.000000 10.166244 0.000000\n0.000000 0.000000 15.969270\nLi Mn P O\n4 16 12 48\ndirect\n0.750000 0.258315 0.211890 Li\n0.750000 0.758315 0.288110 Li\n0.250000 0.741685 0.788110 Li\n0.250000 0.241685 0.711890 Li\n0.999961 0.745193 0.552562 Mn\n0.999961 0.245193 0.947438 Mn\n0.750000 0.427800 0.626343 Mn\n0.750000 0.034887 0.631928 Mn\n0.750000 0.534887 0.868072 Mn\n0.750000 0.927800 0.873657 Mn\n0.500039 0.745193 0.552562 Mn\n0.500039 0.245193 0.947438 Mn\n0.499961 0.254807 0.447438 Mn\n0.499961 0.754807 0.052562 Mn\n0.250000 0.572200 0.373657 Mn\n0.250000 0.465113 0.131928 Mn\n0.250000 0.965113 0.368072 Mn\n0.250000 0.072200 0.126343 Mn\n0.000039 0.754807 0.052562 Mn\n0.000039 0.254807 0.447438 Mn\n0.750000 0.473370 0.063253 P\n0.750000 0.051476 0.056397 P\n0.750000 0.551476 0.443603 P\n0.750000 0.204191 0.774090 P\n0.750000 0.973370 0.436747 P\n0.750000 0.704191 0.725910 P\n0.250000 0.295809 0.274090 P\n0.250000 0.795809 0.225910 P\n0.250000 0.448524 0.556397 P\n0.250000 0.526630 0.936747 P\n0.250000 0.948524 0.943603 P\n0.250000 0.026630 0.563253 P\n0.940026 0.610097 0.402373 O\n0.940026 0.110097 0.097627 O\n0.938775 0.444109 0.114988 O\n0.938775 0.944109 0.385012 O\n0.945742 0.756413 0.682687 O\n0.945742 0.256413 0.817313 O\n0.750000 0.897720 0.053382 O\n0.750000 0.620570 0.029825 O\n0.750000 0.242305 0.680188 O\n0.750000 0.550262 0.729782 O\n0.750000 0.599571 0.538659 O\n0.750000 0.385405 0.980139 O\n0.750000 0.099571 0.961341 O\n0.750000 0.885405 0.519861 O\n0.750000 0.050263 0.770218 O\n0.750000 0.397720 0.446618 O\n0.750000 0.120570 0.470175 O\n0.750000 0.742305 0.819812 O\n0.554258 0.756413 0.682687 O\n0.554258 0.256413 0.817313 O\n0.561225 0.444109 0.114988 O\n0.561225 0.944109 0.385012 O\n0.559974 0.110097 0.097627 O\n0.559974 0.610097 0.402373 O\n0.440026 0.389903 0.597627 O\n0.440026 0.889903 0.902373 O\n0.438775 0.055891 0.614988 O\n0.438775 0.555891 0.885012 O\n0.445742 0.743587 0.182687 O\n0.445742 0.243587 0.317313 O\n0.250000 0.400429 0.461341 O\n0.250000 0.379430 0.970175 O\n0.250000 0.614595 0.019861 O\n0.250000 0.900429 0.038659 O\n0.250000 0.949738 0.229782 O\n0.250000 0.449738 0.270218 O\n0.250000 0.757695 0.319812 O\n0.250000 0.257695 0.180188 O\n0.250000 0.879430 0.529825 O\n0.250000 0.602280 0.553382 O\n0.250000 0.114595 0.480139 O\n0.250000 0.102280 0.946618 O\n0.054258 0.743587 0.182687 O\n0.054258 0.243587 0.317313 O\n0.061225 0.555891 0.885012 O\n0.061225 0.055891 0.614988 O\n0.059974 0.389903 0.597627 O\n0.059974 0.889903 0.902373 O\n",
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{
"id": "mp-568508",
"created_at": "2022-09-04T14:40:21.152360Z",
"structure_string": "Cs8 Rb8 Mn16 Cl48\n1.0\n7.333763 -12.702450 0.000000\n7.333763 12.702450 0.000000\n0.000000 0.000000 12.110848\nCs Rb Mn Cl\n8 8 16 48\ndirect\n0.500000 0.000000 0.000000 Cs\n0.666667 0.333333 0.750000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.500000 Cs\n0.333333 0.666667 0.250000 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.500000 0.500000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Rb\n0.166300 0.332601 0.750000 Rb\n0.833700 0.166300 0.250000 Rb\n0.166300 0.833700 0.750000 Rb\n0.667399 0.833700 0.750000 Rb\n0.000000 0.000000 0.500000 Rb\n0.332601 0.166300 0.250000 Rb\n0.833700 0.667399 0.250000 Rb\n0.834046 0.668092 0.882816 Mn\n0.668092 0.834046 0.382816 Mn\n0.834046 0.668092 0.617184 Mn\n0.668092 0.834046 0.117184 Mn\n0.165954 0.331908 0.117184 Mn\n0.165954 0.331908 0.382816 Mn\n0.165954 0.834046 0.382816 Mn\n0.666667 0.333333 0.117297 Mn\n0.331908 0.165954 0.617184 Mn\n0.165954 0.834046 0.117184 Mn\n0.834046 0.165954 0.617184 Mn\n0.834046 0.165954 0.882816 Mn\n0.331908 0.165954 0.882816 Mn\n0.333333 0.666667 0.617297 Mn\n0.666667 0.333333 0.382703 Mn\n0.333333 0.666667 0.882703 Mn\n0.411170 0.822340 0.750000 Cl\n0.000000 0.752529 0.000000 Cl\n0.678276 0.087089 0.750000 Cl\n0.000000 0.247471 0.500000 Cl\n0.247471 0.000000 0.500000 Cl\n0.249285 0.750715 0.501552 Cl\n0.501430 0.750715 0.501552 Cl\n0.176005 0.088003 0.750000 Cl\n0.591187 0.678276 0.250000 Cl\n0.249285 0.498570 0.501552 Cl\n0.591187 0.912911 0.250000 Cl\n0.678276 0.591187 0.750000 Cl\n0.588830 0.177660 0.250000 Cl\n0.000000 0.247471 0.000000 Cl\n0.321724 0.912911 0.250000 Cl\n0.247471 0.000000 0.000000 Cl\n0.822340 0.411170 0.250000 Cl\n0.501430 0.750715 0.998448 Cl\n0.588830 0.411170 0.250000 Cl\n0.408813 0.087089 0.750000 Cl\n0.087089 0.678276 0.250000 Cl\n0.750715 0.249285 0.498448 Cl\n0.911997 0.088003 0.750000 Cl\n0.408813 0.321724 0.750000 Cl\n0.247471 0.247471 0.000000 Cl\n0.752529 0.000000 0.000000 Cl\n0.088003 0.176005 0.250000 Cl\n0.498570 0.249285 0.001552 Cl\n0.752529 0.000000 0.500000 Cl\n0.247471 0.247471 0.500000 Cl\n0.823995 0.911997 0.250000 Cl\n0.321724 0.408813 0.250000 Cl\n0.752529 0.752529 0.000000 Cl\n0.088003 0.911997 0.250000 Cl\n0.750715 0.501430 0.001552 Cl\n0.912911 0.591187 0.750000 Cl\n0.498570 0.249285 0.498448 Cl\n0.249285 0.750715 0.998448 Cl\n0.000000 0.752529 0.500000 Cl\n0.177660 0.588830 0.750000 Cl\n0.911997 0.823995 0.750000 Cl\n0.087089 0.408813 0.250000 Cl\n0.912911 0.321724 0.750000 Cl\n0.750715 0.249285 0.001552 Cl\n0.750715 0.501430 0.498448 Cl\n0.411170 0.588830 0.750000 Cl\n0.752529 0.752529 0.500000 Cl\n0.249285 0.498570 0.998448 Cl\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Mn",
"Cl"
],
"chemical_system": "Cl-Cs-Mn-Rb",
"density": 3.1848663904601304,
"density_atomic": 0.03545447613234584,
"volume": 2256.414668245919,
"volume_molar": 16.985558431382035,
"formula_full": "Cs8 Rb8 Mn16 Cl48",
"formula_reduced": "CsRb(MnCl3)2",
"formula_anonymous": "ABC2D6",
"energy": -397.59934161,
"energy_per_atom": -4.9699917701250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.1273416099999,
"band_gap": 1.2133000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0000004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.261000Z",
"spacegroup": 194
}
]
}