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{
"id": "mp-1202578",
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"structure_string": "Nd32 Mo42 O112\n1.0\n0.100928 0.000000 -13.595450\n0.000000 -13.780607 0.000000\n-13.546198 0.000000 2.574508\nNd Mo O\n32 42 112\ndirect\n0.228658 0.621688 0.626821 Nd\n0.271342 0.121688 0.373179 Nd\n0.771342 0.378312 0.373179 Nd\n0.728658 0.878312 0.626821 Nd\n0.226873 0.802489 0.865910 Nd\n0.273127 0.302489 0.134090 Nd\n0.773127 0.197511 0.134090 Nd\n0.726873 0.697511 0.865910 Nd\n0.428792 0.811133 0.684691 Nd\n0.071208 0.311133 0.315309 Nd\n0.571208 0.188867 0.315309 Nd\n0.928792 0.688867 0.684691 Nd\n0.455214 0.611405 0.895737 Nd\n0.044786 0.111405 0.104263 Nd\n0.544786 0.388595 0.104263 Nd\n0.955214 0.888595 0.895737 Nd\n0.855813 0.663140 0.350128 Nd\n0.644187 0.163140 0.649872 Nd\n0.144187 0.336860 0.649872 Nd\n0.355813 0.836860 0.350128 Nd\n0.374593 0.586252 0.149913 Nd\n0.125407 0.086252 0.850087 Nd\n0.625407 0.413748 0.850087 Nd\n0.874593 0.913748 0.149913 Nd\n0.362857 0.330811 0.873810 Nd\n0.137143 0.830811 0.126190 Nd\n0.637143 0.669189 0.126190 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Mo\n0.581895 0.987980 0.793884 Mo\n0.935193 0.654811 0.074700 Mo\n0.564807 0.154811 0.925300 Mo\n0.064807 0.345189 0.925300 Mo\n0.435193 0.845189 0.074700 Mo\n0.081832 0.643431 0.951428 Mo\n0.418168 0.143431 0.048572 Mo\n0.918168 0.356569 0.048572 Mo\n0.581832 0.856569 0.951428 Mo\n0.079650 0.489544 0.092525 Mo\n0.420350 0.989544 0.907475 Mo\n0.920350 0.510456 0.907475 Mo\n0.579650 0.010456 0.092525 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.732489 0.606720 0.671498 O\n0.767511 0.106720 0.328502 O\n0.267511 0.393280 0.328502 O\n0.232489 0.893280 0.671498 O\n0.274909 0.441606 0.619281 O\n0.225091 0.941606 0.380719 O\n0.725091 0.558394 0.380719 O\n0.774909 0.058394 0.619281 O\n0.242140 0.066750 0.544552 O\n0.257860 0.566750 0.455448 O\n0.757860 0.933250 0.455448 O\n0.742140 0.433250 0.544552 O\n0.225911 0.766979 0.514818 O\n0.274089 0.266979 0.485182 O\n0.774089 0.233021 0.485182 O\n0.725911 0.733021 0.514818 O\n0.889007 0.590512 0.537637 O\n0.610993 0.090512 0.462363 O\n0.110993 0.409488 0.462363 O\n0.389007 0.909488 0.537637 O\n0.079151 0.750775 0.626762 O\n0.420849 0.250775 0.373238 O\n0.920849 0.249225 0.373238 O\n0.579151 0.749225 0.626762 O\n0.928649 0.212068 0.668821 O\n0.571351 0.712068 0.331179 O\n0.071351 0.787932 0.331179 O\n0.428649 0.287932 0.668821 O\n0.076410 0.219298 0.536978 O\n0.423590 0.719298 0.463022 O\n0.923590 0.780702 0.463022 O\n0.576410 0.280702 0.536978 O\n0.943360 0.373814 0.553399 O\n0.556640 0.873814 0.446601 O\n0.056640 0.626186 0.446601 O\n0.443360 0.126186 0.553399 O\n0.923102 0.901180 0.630559 O\n0.576898 0.401180 0.369441 O\n0.076898 0.098820 0.369441 O\n0.423102 0.598820 0.630559 O\n0.092344 0.049655 0.677435 O\n0.407656 0.549655 0.322565 O\n0.907656 0.950345 0.322565 O\n0.592344 0.450345 0.677435 O\n0.953095 0.044597 0.805958 O\n0.546905 0.544597 0.194042 O\n0.046905 0.955403 0.194042 O\n0.453095 0.455403 0.805958 O\n0.079959 0.885797 0.793709 O\n0.420041 0.385797 0.206291 O\n0.920041 0.114203 0.206291 O\n0.579959 0.614203 0.793709 O\n0.235929 0.641931 0.970382 O\n0.264071 0.141931 0.029618 O\n0.764071 0.358069 0.029618 O\n0.735929 0.858069 0.970382 O\n0.219186 0.346704 0.958095 O\n0.280814 0.846704 0.041905 O\n0.780814 0.653296 0.041905 O\n0.719186 0.153296 0.958095 O\n0.264443 0.978611 0.888833 O\n0.235557 0.478611 0.111167 O\n0.735557 0.021389 0.111167 O\n0.764443 0.521389 0.888833 O\n0.231136 0.481993 0.813136 O\n0.268864 0.981993 0.186864 O\n0.768864 0.518007 0.186864 O\n0.731136 0.018007 0.813136 O\n0.888457 0.006243 0.996637 O\n0.611543 0.506243 0.003363 O\n0.111543 0.993757 0.003363 O\n0.388457 0.493757 0.996637 O\n0.081963 0.660736 0.803059 O\n0.418037 0.160736 0.196941 O\n0.918037 0.339264 0.196941 O\n0.581963 0.839264 0.803059 O\n0.049430 0.364754 0.771824 O\n0.450570 0.864754 0.228176 O\n0.950570 0.635246 0.228176 O\n0.549430 0.135246 0.771824 O\n0.924368 0.527667 0.755123 O\n0.575632 0.027667 0.244877 O\n0.075632 0.472333 0.244877 O\n0.424368 0.972333 0.755123 O\n0.090389 0.518216 0.637785 O\n0.409611 0.018216 0.362215 O\n0.909611 0.481784 0.362215 O\n0.590389 0.981784 0.637785 O\n0.924015 0.665912 0.916233 O\n0.575985 0.165912 0.083767 O\n0.075985 0.334088 0.083767 O\n0.424015 0.834088 0.916233 O\n0.904030 0.353494 0.889838 O\n0.595970 0.853494 0.110162 O\n0.095970 0.646506 0.110162 O\n0.404030 0.146506 0.889838 O\n0.044339 0.196070 0.927721 O\n0.455661 0.696070 0.072279 O\n0.955661 0.803930 0.072279 O\n0.544339 0.303930 0.927721 O\n0.094909 0.790378 0.958594 O\n0.405091 0.290378 0.041406 O\n0.905091 0.209622 0.041406 O\n0.594909 0.709622 0.958594 O\n0.747618 0.267094 0.751914 O\n0.752382 0.767094 0.248086 O\n0.252382 0.732906 0.248086 O\n0.247618 0.232906 0.751914 O\n0.824770 0.793229 0.760855 O\n0.675230 0.293229 0.239145 O\n0.175230 0.206771 0.239145 O\n0.324770 0.706771 0.760855 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 6.838567352032538,
"density_atomic": 0.07339166954082448,
"volume": 2534.347578733532,
"volume_molar": 8.205482717149737,
"formula_full": "Nd32 Mo42 O112",
"formula_reduced": "Nd16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1631.6214539200002,
"energy_per_atom": -8.772158354408603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.19345392,
"band_gap": 1.0632,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.883000Z",
"spacegroup": 14
},
{
"id": "mp-1197528",
"created_at": "2022-09-04T14:48:21.510204Z",
"structure_string": "Li16 Si8 H144 C48 N32\n1.0\n10.213995 6.650486 0.000000\n-10.213995 6.650486 0.000000\n0.094410 -6.650486 18.648654\nLi Si H C N\n16 8 144 48 32\ndirect\n0.497599 0.928302 0.265002 Li\n0.663300 0.732597 0.234998 Li\n0.502401 0.071698 0.734998 Li\n0.336700 0.267403 0.765002 Li\n0.889601 0.139601 0.250000 Li\n0.110399 0.860399 0.750000 Li\n0.422706 0.672706 0.250000 Li\n0.577294 0.327294 0.750000 Li\n0.684961 0.983490 0.355343 Li\n0.628147 0.829618 0.144657 Li\n0.315039 0.016510 0.644657 Li\n0.371853 0.170382 0.855343 Li\n0.628762 0.026090 0.192638 Li\n0.833452 0.936124 0.307362 Li\n0.371238 0.973910 0.807362 Li\n0.166548 0.063876 0.692638 Li\n0.787391 0.210811 0.341101 Si\n0.869710 0.946289 0.158899 Si\n0.212609 0.789189 0.658899 Si\n0.130290 0.053711 0.841101 Si\n0.383882 0.709876 0.126432 Si\n0.583443 0.757449 0.373568 Si\n0.616118 0.290124 0.873568 Si\n0.416557 0.242551 0.626433 Si\n0.998430 0.498105 0.344194 H\n0.153911 0.154236 0.155806 H\n0.001570 0.501895 0.655806 H\n0.846089 0.845764 0.844194 H\n0.041284 0.381470 0.361760 H\n0.019710 0.179525 0.138240 H\n0.958716 0.618530 0.638240 H\n0.980290 0.820475 0.861760 H\n0.040977 0.416491 0.277928 H\n0.138563 0.263049 0.222072 H\n0.959023 0.583509 0.722072 H\n0.861437 0.736951 0.777928 H\n0.788495 0.437696 0.271997 H\n0.165700 0.016498 0.228003 H\n0.211505 0.562304 0.728003 H\n0.834300 0.983502 0.771997 H\n0.837261 0.379335 0.199764 H\n0.179571 0.137498 0.300236 H\n0.162739 0.620665 0.800236 H\n0.820429 0.862502 0.699764 H\n0.695458 0.280943 0.215256 H\n0.065686 0.980202 0.284744 H\n0.304542 0.719057 0.784744 H\n0.934314 0.019798 0.715256 H\n0.838677 0.484945 0.488542 H\n0.996404 0.850135 0.011458 H\n0.161323 0.515055 0.511458 H\n0.003596 0.149865 0.988542 H\n0.892384 0.499388 0.412447 H\n0.086941 0.979937 0.087553 H\n0.107616 0.500612 0.587553 H\n0.913059 0.020063 0.912447 H\n0.729355 0.436772 0.403496 H\n0.033276 0.825859 0.096504 H\n0.270645 0.563228 0.596504 H\n0.966724 0.174141 0.903496 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H\n0.958886 0.777789 0.221099 H\n0.443310 0.762212 0.721099 H\n0.041114 0.222211 0.778901 H\n0.455875 0.039518 0.138595 H\n0.900923 0.817280 0.361405 H\n0.544125 0.960482 0.861405 H\n0.099077 0.182720 0.638595 H\n0.398998 0.914004 0.059546 H\n0.854458 0.839452 0.440454 H\n0.601002 0.085996 0.940454 H\n0.145542 0.160548 0.559546 H\n0.306433 0.915081 0.118876 H\n0.796205 0.687556 0.381124 H\n0.693567 0.084919 0.881124 H\n0.203795 0.312444 0.618876 H\n0.526245 0.540280 0.082408 H\n0.457872 0.943838 0.417592 H\n0.473755 0.459720 0.917592 H\n0.542128 0.056162 0.582408 H\n0.536832 0.513782 0.167346 H\n0.346436 0.869485 0.332654 H\n0.463168 0.486218 0.832654 H\n0.653564 0.130515 0.667346 H\n0.389915 0.468694 0.108816 H\n0.359877 0.781099 0.391184 H\n0.610085 0.531306 0.891184 H\n0.640123 0.218901 0.608816 H\n0.105613 0.684102 0.133497 H\n0.550605 0.472115 0.366503 H\n0.894387 0.315898 0.866503 H\n0.449395 0.527885 0.633497 H\n0.139676 0.680359 0.224064 H\n0.456295 0.415612 0.275936 H\n0.860324 0.319641 0.775936 H\n0.543705 0.584388 0.724064 H\n0.238471 0.811051 0.199489 H\n0.611562 0.538982 0.300511 H\n0.761529 0.188949 0.800511 H\n0.388438 0.461018 0.699489 H\n0.096855 0.477678 0.103923 H\n0.373755 0.492932 0.396077 H\n0.903145 0.522322 0.896077 H\n0.626245 0.507068 0.603923 H\n0.235117 0.461024 0.127773 H\n0.333252 0.607345 0.372227 H\n0.764883 0.538976 0.872227 H\n0.666748 0.392655 0.627773 H\n0.155820 0.480829 0.193351 H\n0.287478 0.462469 0.306649 H\n0.844180 0.519171 0.806649 H\n0.712522 0.537531 0.693351 H\n0.339820 0.615881 0.930838 H\n0.685043 0.908982 0.569162 H\n0.660180 0.384119 0.069162 H\n0.314957 0.091018 0.430838 H\n0.445957 0.767245 0.989637 H\n0.777607 0.956320 0.510363 H\n0.554043 0.232755 0.010363 H\n0.222393 0.043680 0.489637 H\n0.464511 0.632766 0.999924 H\n0.632842 0.964587 0.500076 H\n0.535489 0.367234 0.000076 H\n0.367158 0.035413 0.499924 H\n0.161480 0.568442 0.941104 H\n0.627338 0.720376 0.558896 H\n0.838520 0.431558 0.058896 H\n0.372662 0.279624 0.441104 H\n0.116846 0.541305 0.018526 H\n0.522779 0.598319 0.481474 H\n0.883154 0.458695 0.981474 H\n0.477221 0.401681 0.518526 H\n0.160939 0.691626 0.004987 H\n0.686639 0.655951 0.495013 H\n0.839061 0.308374 0.995013 H\n0.313361 0.344049 0.504987 H\n0.991105 0.404930 0.319528 C\n0.085401 0.171576 0.180472 C\n0.008895 0.595070 0.680472 C\n0.914599 0.828424 0.819528 C\n0.792125 0.353313 0.241809 C\n0.111504 0.050316 0.258191 C\n0.207875 0.646687 0.758191 C\n0.888496 0.949684 0.741809 C\n0.817372 0.437837 0.431302 C\n0.006535 0.886070 0.068698 C\n0.182628 0.562163 0.568698 C\n0.993465 0.113930 0.931302 C\n0.778860 0.259873 0.480646 C\n0.779227 0.798214 0.019354 C\n0.221140 0.740127 0.519354 C\n0.220773 0.201786 0.980646 C\n0.974266 0.157067 0.404116 C\n0.752951 0.070150 0.095884 C\n0.025734 0.842933 0.595884 C\n0.247049 0.929850 0.904116 C\n0.541702 0.155758 0.299562 C\n0.856196 0.742140 0.200438 C\n0.458298 0.844242 0.700438 C\n0.143804 0.257860 0.799562 C\n0.403203 0.935859 0.117119 C\n0.818740 0.786084 0.382881 C\n0.596797 0.064141 0.882881 C\n0.181260 0.213916 0.617119 C\n0.486999 0.544864 0.128588 C\n0.416277 0.858411 0.371412 C\n0.513001 0.455136 0.871412 C\n0.583723 0.141589 0.628588 C\n0.182897 0.708668 0.181706 C\n0.526962 0.501191 0.318294 C\n0.817103 0.291332 0.818294 C\n0.473038 0.498809 0.681706 C\n0.184268 0.510721 0.147251 C\n0.363471 0.537017 0.352749 C\n0.815732 0.489279 0.852749 C\n0.636529 0.462983 0.647251 C\n0.394673 0.666971 0.987145 C\n0.679826 0.907528 0.512855 C\n0.605327 0.333029 0.012855 C\n0.320174 0.092472 0.487145 C\n0.183319 0.611310 0.999032 C\n0.612278 0.684286 0.500968 C\n0.816681 0.388690 0.000968 C\n0.387722 0.315714 0.499032 C\n0.861070 0.308388 0.288242 N\n0.020146 0.072828 0.211758 N\n0.138930 0.691612 0.711758 N\n0.979854 0.927172 0.788242 N\n0.634636 0.108972 0.293980 N\n0.814991 0.840656 0.206020 N\n0.365364 0.891028 0.706020 N\n0.185009 0.159344 0.793980 N\n0.855691 0.112949 0.348797 N\n0.764152 0.006893 0.151203 N\n0.144309 0.887051 0.651203 N\n0.235848 0.993107 0.848797 N\n0.813210 0.314828 0.423650 N\n0.891179 0.889561 0.076350 N\n0.186790 0.685172 0.576350 N\n0.108821 0.110439 0.923650 N\n0.458313 0.870633 0.156451 N\n0.714181 0.801862 0.343549 N\n0.541687 0.129367 0.843549 N\n0.285819 0.198138 0.656451 N\n0.497611 0.669151 0.159836 N\n0.509315 0.837775 0.340164 N\n0.502389 0.330849 0.840164 N\n0.490685 0.162225 0.659836 N\n0.260530 0.646911 0.167697 N\n0.479213 0.592832 0.332303 N\n0.739470 0.353089 0.832303 N\n0.520787 0.407168 0.667697 N\n0.312591 0.642870 0.033468 N\n0.609402 0.779123 0.466532 N\n0.687409 0.357130 0.966532 N\n0.390598 0.220877 0.533468 N\n",
"nsites": 248,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"N"
],
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0.148038 O\n0.668102 0.081806 0.185366 O\n0.918137 0.330999 0.102206 O\n0.667548 0.667548 0.120028 O\n0.919273 0.919273 0.036823 O\n0.081647 0.668213 0.296498 O\n0.626904 0.626904 0.179920 O\n0.331076 0.918714 0.213238 O\n0.668484 0.081513 0.231281 O\n0.375577 0.375577 0.263697 O\n0.917331 0.332986 0.148038 O\n0.081849 0.081849 0.407575 O\n0.081442 0.668443 0.342407 O\n0.331499 0.331499 0.324273 O\n0.331856 0.918246 0.259072 O\n0.668213 0.081647 0.296498 O\n0.918714 0.331076 0.213238 O\n0.668481 0.668481 0.231281 O\n0.917335 0.917335 0.148038 O\n0.375255 0.375255 0.374914 O\n0.624688 0.624688 0.291772 O\n0.331497 0.918527 0.324273 O\n0.918246 0.331856 0.259072 O\n0.668443 0.081442 0.342407 O\n0.081853 0.668134 0.407575 O\n0.331676 0.331676 0.435357 O\n0.081677 0.081677 0.518721 O\n0.081563 0.668358 0.453526 O\n0.331867 0.918229 0.370184 O\n0.668134 0.081853 0.407575 O\n0.668444 0.668444 0.342407 O\n0.918527 0.331497 0.324273 O\n0.918249 0.918249 0.259071 O\n0.668358 0.081563 0.453526 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O\n0.915749 0.334364 0.926015 O\n0.333983 0.918648 0.990375 O\n0.918648 0.333983 0.990375 O\n0.915751 0.915751 0.926015 O\n",
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"elements": [
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],
"chemical_system": "Bi-Ir-O",
"density": 10.763148356218336,
"density_atomic": 0.07701741398429877,
"volume": 2531.8949301485745,
"volume_molar": 7.819193671223119,
"formula_full": "Bi36 Ir36 O123",
"formula_reduced": "Bi12Ir12O41",
"formula_anonymous": "A12B12C41",
"energy": -1347.38475533,
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"updated_at": "2021-11-28T01:36:22.453000Z",
"spacegroup": 156
},
{
"id": "mp-645942",
"created_at": "2022-09-04T14:41:33.290555Z",
"structure_string": "Rb24 U8 W16 O84\n1.0\n10.358581 0.000000 0.000000\n-3.292736 13.025360 0.000000\n-2.177422 -3.301885 18.765147\nRb U W O\n24 8 16 84\ndirect\n0.701792 0.936599 0.651789 Rb\n0.197148 0.571994 0.471085 Rb\n0.909828 0.233848 0.047195 Rb\n0.440105 0.938304 0.899035 Rb\n0.353465 0.764811 0.692705 Rb\n0.267890 0.428705 0.005188 Rb\n0.522567 0.573565 0.263808 Rb\n0.298208 0.063401 0.348211 Rb\n0.477433 0.426435 0.736192 Rb\n0.196304 0.938532 0.144745 Rb\n0.045611 0.068165 0.599640 Rb\n0.559895 0.061696 0.100965 Rb\n0.803696 0.061468 0.855255 Rb\n0.407389 0.211211 0.543783 Rb\n0.802852 0.428006 0.528915 Rb\n0.646535 0.235189 0.307295 Rb\n0.045473 0.564927 0.766077 Rb\n0.145214 0.230926 0.806390 Rb\n0.732110 0.571295 0.994812 Rb\n0.954389 0.931835 0.400360 Rb\n0.090172 0.766152 0.952805 Rb\n0.592611 0.788789 0.456217 Rb\n0.854786 0.769074 0.193610 Rb\n0.954527 0.435073 0.233923 Rb\n0.778687 0.276665 0.703850 U\n0.221313 0.723335 0.296150 U\n0.741895 0.732258 0.792085 U\n0.560264 0.278834 0.909489 U\n0.941903 0.733825 0.602457 U\n0.439736 0.721166 0.090511 U\n0.258105 0.267742 0.207915 U\n0.058097 0.266175 0.397543 U\n0.226089 0.136265 0.992466 W\n0.434745 0.097719 0.727464 W\n0.276493 0.868378 0.511229 W\n0.565255 0.902281 0.272536 W\n0.773911 0.863735 0.007534 W\n0.449343 0.403484 0.405695 W\n0.723507 0.131622 0.488771 W\n0.866578 0.621763 0.383305 W\n0.053757 0.903984 0.769834 W\n0.946243 0.096016 0.230166 W\n0.133422 0.378237 0.616695 W\n0.389298 0.621025 0.874288 W\n0.108893 0.623567 0.115624 W\n0.550657 0.596516 0.594305 W\n0.610702 0.378975 0.125712 W\n0.891107 0.376433 0.884376 W\n0.440599 0.670027 0.560393 O\n0.550719 0.179199 0.679162 O\n0.520210 0.542388 0.427263 O\n0.719868 0.956341 0.331714 O\n0.403363 0.842380 0.067197 O\n0.290817 0.027911 0.011930 O\n0.959802 0.514798 0.906298 O\n0.849356 0.773326 0.699506 O\n0.332160 0.216053 0.938727 O\n0.724510 0.392905 0.687234 O\n0.100253 0.154076 0.433028 O\n0.091888 0.369232 0.520158 O\n0.716109 0.636909 0.566133 O\n0.770978 0.364134 0.955074 O\n0.040198 0.485202 0.093702 O\n0.558565 0.090577 0.436252 O\n0.702831 0.285921 0.147903 O\n0.596637 0.157620 0.932803 O\n0.287193 0.709729 0.177214 O\n0.771695 0.492711 0.341041 O\n0.890047 0.173272 0.303987 O\n0.714408 0.209961 0.573761 O\n0.109953 0.826728 0.696013 O\n0.449281 0.820801 0.320838 O\n0.218337 0.979669 0.492616 O\n0.587132 0.811226 0.196257 O\n0.412868 0.188774 0.803743 O\n0.479863 0.601980 0.112713 O\n0.772884 0.777658 0.923891 O\n0.441435 0.909423 0.563748 O\n0.197320 0.382914 0.200008 O\n0.505788 0.997180 0.755376 O\n0.333100 0.156244 0.212344 O\n0.960098 0.837826 0.835451 O\n0.056225 0.638659 0.209843 O\n0.980674 0.615425 0.627181 O\n0.709183 0.972089 0.988070 O\n0.578492 0.635254 0.691206 O\n0.006606 0.310615 0.923357 O\n0.280846 0.492280 0.844009 O\n0.150644 0.226674 0.300494 O\n0.421508 0.364746 0.308794 O\n0.719154 0.507720 0.155991 O\n0.993394 0.689385 0.076643 O\n0.479790 0.457612 0.572737 O\n0.559401 0.329973 0.439607 O\n0.462766 0.363148 0.170952 O\n0.444104 0.642433 0.970665 O\n0.280132 0.043659 0.668286 O\n0.908112 0.630768 0.479842 O\n0.056924 0.092482 0.946153 O\n0.039902 0.162174 0.164549 O\n0.774363 0.714351 0.360811 O\n0.297169 0.714079 0.852097 O\n0.943775 0.361341 0.790157 O\n0.802680 0.617086 0.799992 O\n0.494212 0.002820 0.244624 O\n0.899747 0.845924 0.566972 O\n0.283891 0.363091 0.433867 O\n0.943076 0.907518 0.053847 O\n0.520137 0.398020 0.887287 O\n0.225637 0.285649 0.639189 O\n0.285592 0.790039 0.426239 O\n0.555896 0.357567 0.029335 O\n0.781663 0.020331 0.507384 O\n0.172512 0.844781 0.285819 O\n0.228305 0.507289 0.658959 O\n0.227116 0.222342 0.076109 O\n0.210813 0.971294 0.824483 O\n0.028274 0.654515 0.350325 O\n0.537234 0.636852 0.829048 O\n0.666900 0.843756 0.787656 O\n0.667840 0.783947 0.061273 O\n0.229022 0.635866 0.044926 O\n0.842940 0.216089 0.443757 O\n0.019326 0.384575 0.372819 O\n0.983730 0.005828 0.742869 O\n0.827488 0.155219 0.714181 O\n0.789187 0.028706 0.175517 O\n0.157060 0.783911 0.556243 O\n0.971726 0.345485 0.649675 O\n0.275490 0.607095 0.312766 O\n0.016270 0.994172 0.257131 O\n0.712807 0.290271 0.822786 O\n",
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"elements": [
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],
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"density": 5.404792594529028,
"density_atomic": 0.05213530980202446,
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"formula_full": "Rb24 U8 W16 O84",
"formula_reduced": "Rb6U2W4O21",
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"energy": -1077.66884935,
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"updated_at": "2021-11-28T01:35:23.463000Z",
"spacegroup": 2
},
{
"id": "mp-1147728",
"created_at": "2022-09-04T14:44:22.128866Z",
"structure_string": "Li32 Zn8 P16 S64\n1.0\n25.597615 0.000000 0.000000\n0.000000 10.065292 0.000000\n0.000000 2.643365 9.826307\nLi Zn P S\n32 8 16 64\ndirect\n0.299140 0.867585 0.881694 Li\n0.298875 0.382817 0.372344 Li\n0.051897 0.883294 0.869857 Li\n0.045349 0.372138 0.387516 Li\n0.796533 0.871510 0.885820 Li\n0.801851 0.382139 0.371341 Li\n0.545696 0.390321 0.379747 Li\n0.199502 0.113254 0.632147 Li\n0.947468 0.618779 0.130432 Li\n0.701484 0.112230 0.623214 Li\n0.449105 0.623991 0.124683 Li\n0.452287 0.125396 0.629551 Li\n0.298516 0.112230 0.123214 Li\n0.052532 0.618779 0.630432 Li\n0.800498 0.113254 0.132147 Li\n0.550895 0.623991 0.624683 Li\n0.547713 0.125396 0.129551 Li\n0.198149 0.382139 0.871341 Li\n0.203467 0.871510 0.385820 Li\n0.954651 0.372138 0.887516 Li\n0.948103 0.883294 0.369857 Li\n0.701125 0.382817 0.872344 Li\n0.700860 0.867585 0.381694 Li\n0.454304 0.390321 0.879747 Li\n0.339059 0.239332 0.761722 Li\n0.085426 0.736756 0.263665 Li\n0.836148 0.238341 0.763866 Li\n0.589697 0.245091 0.760171 Li\n0.163852 0.238341 0.263866 Li\n0.914574 0.736756 0.763665 Li\n0.660941 0.239332 0.261722 Li\n0.410303 0.245091 0.260171 Li\n0.548843 0.875048 0.881612 Zn\n0.203821 0.626433 0.115447 Zn\n0.953662 0.125280 0.615423 Zn\n0.702146 0.623987 0.120057 Zn\n0.297854 0.623987 0.620057 Zn\n0.046338 0.125280 0.115423 Zn\n0.796179 0.626433 0.615447 Zn\n0.451157 0.875048 0.381612 Zn\n0.172643 0.492441 0.493069 P\n0.170879 0.004175 0.007642 P\n0.921013 0.504745 0.509020 P\n0.922859 0.992830 0.991136 P\n0.673460 0.492516 0.489835 P\n0.669621 0.998483 0.004071 P\n0.421999 0.507597 0.502853 P\n0.421711 0.000864 0.004106 P\n0.326540 0.492516 0.989835 P\n0.330379 0.998483 0.504071 P\n0.078987 0.504745 0.009020 P\n0.077141 0.992830 0.491136 P\n0.827357 0.492441 0.993069 P\n0.829121 0.004175 0.507642 P\n0.578001 0.507597 0.002853 P\n0.578289 0.000864 0.504106 P\n0.203714 0.839382 0.950039 S\n0.209370 0.330361 0.444834 S\n0.960635 0.832570 0.942519 S\n0.951986 0.338772 0.449829 S\n0.704096 0.835464 0.949014 S\n0.709718 0.330158 0.441259 S\n0.459560 0.841072 0.951639 S\n0.453821 0.342575 0.445884 S\n0.291999 0.553135 0.149213 S\n0.295615 0.049241 0.666485 S\n0.041833 0.550000 0.170929 S\n0.042399 0.056607 0.648294 S\n0.791706 0.555219 0.149584 S\n0.793490 0.050612 0.670839 S\n0.542230 0.557437 0.158808 S\n0.543579 0.054382 0.671860 S\n0.208294 0.555219 0.649584 S\n0.206510 0.050612 0.170839 S\n0.958167 0.550000 0.670929 S\n0.957601 0.056607 0.148294 S\n0.708001 0.553135 0.649213 S\n0.704385 0.049241 0.166485 S\n0.457770 0.557437 0.658808 S\n0.456421 0.054382 0.171860 S\n0.290282 0.330158 0.941259 S\n0.295904 0.835464 0.449014 S\n0.048014 0.338772 0.949829 S\n0.039365 0.832570 0.442519 S\n0.790630 0.330361 0.944834 S\n0.796286 0.839382 0.450039 S\n0.546179 0.342575 0.945884 S\n0.540440 0.841072 0.451639 S\n0.176455 0.666363 0.323212 S\n0.170522 0.163765 0.840645 S\n0.920125 0.664606 0.342235 S\n0.926871 0.167608 0.822521 S\n0.671012 0.662406 0.323873 S\n0.676634 0.163038 0.834726 S\n0.418475 0.674670 0.333659 S\n0.428244 0.173230 0.842204 S\n0.328988 0.662406 0.823873 S\n0.323366 0.163038 0.334726 S\n0.079875 0.664606 0.842235 S\n0.073129 0.167608 0.322521 S\n0.823545 0.666363 0.823212 S\n0.829478 0.163765 0.340645 S\n0.581525 0.674670 0.833659 S\n0.571756 0.173230 0.342204 S\n0.344248 0.446226 0.557966 S\n0.348227 0.936824 0.056646 S\n0.098682 0.442087 0.553940 S\n0.093257 0.943365 0.063561 S\n0.843353 0.444639 0.565276 S\n0.849090 0.940329 0.052679 S\n0.598431 0.441167 0.557323 S\n0.592987 0.945000 0.056781 S\n0.156647 0.444639 0.065276 S\n0.150910 0.940329 0.552679 S\n0.901318 0.442087 0.053940 S\n0.906743 0.943365 0.563561 S\n0.655752 0.446226 0.057966 S\n0.651773 0.936824 0.556646 S\n0.401569 0.441167 0.057323 S\n0.407013 0.945000 0.556781 S\n",
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"elements": [
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"Zn",
"P",
"S"
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{
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"updated_at": "2021-11-28T01:37:01.161000Z",
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},
{
"id": "mp-707409",
"created_at": "2022-09-04T14:40:59.351237Z",
"structure_string": "Ca24 Bi36 O75\n1.0\n14.340285 0.320785 -4.470890\n7.326040 7.846692 -2.296732\n0.853417 -0.174073 22.701861\nCa Bi O\n24 36 75\ndirect\n0.142377 0.323251 0.841355 Ca\n0.132259 0.312482 0.502403 Ca\n0.534297 0.222788 0.804468 Ca\n0.168349 0.750245 0.844068 Ca\n0.171769 0.381688 0.145678 Ca\n0.270284 0.677897 0.487829 Ca\n0.419544 0.253759 0.506301 Ca\n0.601993 0.497460 0.790931 Ca\n0.305296 0.900393 0.798918 Ca\n0.490272 0.194108 0.178486 Ca\n0.170423 0.701788 0.183792 Ca\n0.655456 0.214829 0.452594 Ca\n0.493726 0.657812 0.492401 Ca\n0.926790 0.244389 0.862309 Ca\n0.623272 0.802768 0.875110 Ca\n0.707257 0.150913 0.113065 Ca\n0.643161 0.508629 0.190216 Ca\n0.924931 0.195020 0.487192 Ca\n0.756489 0.822479 0.489058 Ca\n0.833183 0.837230 0.834870 Ca\n0.953567 0.172445 0.176364 Ca\n0.748330 0.727301 0.204356 Ca\n0.025108 0.733173 0.495841 Ca\n0.908210 0.793988 0.173604 Ca\n0.050404 0.948347 0.631162 Bi\n0.169699 0.018759 0.403064 Bi\n0.117077 0.213400 0.656457 Bi\n0.183488 0.548156 0.951343 Bi\n0.421457 0.899126 0.104836 Bi\n0.085865 0.331586 0.257889 Bi\n0.170325 0.474122 0.753328 Bi\n0.442778 0.005023 0.731552 Bi\n0.337155 0.544725 0.699185 Bi\n0.637193 0.991427 0.662407 Bi\n0.133903 0.255908 0.992616 Bi\n0.192395 0.493575 0.370543 Bi\n0.353002 0.052117 0.398681 Bi\n0.389934 0.498566 0.330284 Bi\n0.552171 0.032242 0.333899 Bi\n0.615370 0.275157 0.604067 Bi\n0.416889 0.731780 0.641103 Bi\n0.618201 0.581055 0.953275 Bi\n0.850867 0.087901 0.928533 Bi\n0.394859 0.537029 0.101845 Bi\n0.106432 -0.011934 0.034622 Bi\n0.689679 0.213122 0.261034 Bi\n0.326116 0.832812 0.257724 Bi\n0.758982 0.516888 0.595813 Bi\n0.862868 0.028227 0.743241 Bi\n0.865290 0.477681 0.762481 Bi\n0.568731 0.231452 0.962723 Bi\n0.325959 0.787502 0.960348 Bi\n0.630449 0.576946 0.361224 Bi\n0.035742 0.916466 0.309301 Bi\n0.893282 0.517878 0.374572 Bi\n0.927685 0.660131 0.628565 Bi\n0.878812 0.472080 0.088691 Bi\n0.572049 0.957532 0.029695 Bi\n0.869400 0.860584 0.350267 Bi\n0.873501 0.784702 0.011482 Bi\n0.215988 0.914937 0.874436 O\n0.039467 0.237917 0.805093 O\n0.189303 0.331355 0.942533 O\n0.268348 0.884098 0.486595 O\n0.013064 0.257711 0.444866 O\n0.072624 0.387245 0.593527 O\n0.301432 0.117367 0.787894 O\n0.212104 0.494528 0.855492 O\n0.126109 0.702032 0.740832 O\n0.359213 0.306607 0.734759 O\n0.276992 0.772551 0.167302 O\n0.608386 0.000825 0.949231 O\n0.200355 0.739860 0.950742 O\n0.030914 0.197361 0.105498 O\n0.252790 0.219997 0.231094 O\n0.344418 0.131694 0.490937 O\n0.222571 0.508548 0.467779 O\n0.136912 0.760925 0.388959 O\n0.142895 0.332455 0.362059 O\n0.699460 0.099016 0.885910 O\n0.427240 0.515518 0.790681 O\n0.007244 0.494104 0.043271 O\n0.492420 0.249820 0.620033 O\n0.144194 0.786184 0.560487 O\n0.703036 0.059689 0.751565 O\n0.228111 0.838166 0.696316 O\n0.732745 0.345372 0.889869 O\n0.510983 0.724941 0.871401 O\n0.554991 0.925489 0.140339 O\n0.289696 0.437196 0.154626 O\n0.005839 0.771797 0.096063 O\n0.271387 0.167088 0.076617 O\n0.627734 0.124541 0.521263 O\n0.468060 0.509359 0.552744 O\n0.533629 0.213516 0.288960 O\n0.221631 0.781348 0.283068 O\n0.506476 0.491998 0.683648 O\n0.424201 0.227721 0.396023 O\n0.465848 0.492665 0.423633 O\n0.557917 0.691693 0.601163 O\n0.725327 0.441340 0.507085 O\n0.940991 0.954019 0.839205 O\n0.793620 0.538210 0.843765 O\n0.802068 0.267758 0.764469 O\n0.484678 0.761110 0.737570 O\n0.719166 0.012946 0.201076 O\n0.543221 0.359363 0.174146 O\n0.490288 0.539281 0.298915 O\n0.982806 0.184008 0.967625 O\n0.693165 0.700849 0.978940 O\n0.513493 0.262647 0.049370 O\n0.513167 0.574197 0.096525 O\n0.797177 0.217374 0.208309 O\n0.573408 0.682826 0.273832 O\n0.878148 0.034947 0.477412 O\n0.703186 0.705053 0.402461 O\n0.836709 0.101849 0.413334 O\n0.470845 0.766285 0.406343 O\n0.951521 0.578014 0.791163 O\n-0.002933 0.168718 0.596429 O\n0.765556 0.697491 0.572170 O\n0.594480 0.951781 0.802385 O\n0.978696 0.747232 0.932052 O\n0.943269 0.937909 0.133743 O\n0.797120 0.477742 0.163226 O\n0.757598 0.099188 0.014775 O\n0.462874 0.844222 0.015869 O\n0.957540 0.586865 0.454529 O\n0.819124 0.712462 0.304498 O\n0.112019 0.109349 0.252892 O\n0.712719 0.973305 0.399400 O\n0.925873 0.775032 0.565422 O\n0.950609 0.548698 0.164762 O\n0.754248 0.877390 0.080243 O\n0.065510 0.711401 0.253339 O\n",
"nsites": 135,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 6.355654865657848,
"density_atomic": 0.053350673662042505,
"volume": 2530.427279235064,
"volume_molar": 11.287843895183244,
"formula_full": "Ca24 Bi36 O75",
"formula_reduced": "Ca8Bi12O25",
"formula_anonymous": "A8B12C25",
"energy": -816.18361876,
"energy_per_atom": -6.045804583407407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -781.30861876,
"band_gap": 0.1833999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.395000Z",
"spacegroup": 1
}
]
}