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{
"id": "mp-1245279",
"created_at": "2022-09-04T14:39:24.144899Z",
"structure_string": "Al40 O60\n1.0\n10.362789 0.104942 -0.558821\n0.142560 10.465856 -0.657360\n-0.608346 -0.659269 10.587280\nAl O\n40 60\ndirect\n0.675776 0.390385 0.681854 Al\n0.731406 0.697234 0.664034 Al\n0.209115 0.665807 0.662174 Al\n0.619711 0.462077 0.963879 Al\n0.820857 0.741417 0.388208 Al\n0.234106 0.424226 0.475963 Al\n0.431692 0.431925 0.250567 Al\n0.887721 0.166492 0.145629 Al\n0.393407 0.636627 0.052498 Al\n0.913141 0.089349 0.833818 Al\n0.499458 0.564518 0.476819 Al\n0.384038 0.900237 0.818099 Al\n0.565744 0.199197 0.223102 Al\n0.952602 0.843919 0.676681 Al\n0.664332 0.863252 0.880563 Al\n0.130715 0.818799 0.905391 Al\n0.165459 0.185175 0.454788 Al\n0.084574 0.359810 0.784302 Al\n0.199493 0.927203 0.552519 Al\n0.503531 0.873591 0.562340 Al\n0.619634 0.093510 0.703060 Al\n0.112196 0.675334 0.102811 Al\n0.883942 0.430499 0.547568 Al\n0.977947 0.989069 0.393466 Al\n0.294237 0.891553 0.297442 Al\n0.866286 0.154211 0.563857 Al\n0.905531 0.923858 0.071369 Al\n0.747814 0.442763 0.253927 Al\n0.609332 0.168338 0.988153 Al\n0.485277 0.616019 0.755302 Al\n0.659063 0.985161 0.393032 Al\n0.480691 0.933507 0.115103 Al\n0.597496 0.688470 0.232405 Al\n0.388195 0.362353 0.691489 Al\n0.322766 0.135514 0.109016 Al\n0.172827 0.074614 0.834305 Al\n0.345852 0.348618 0.961955 Al\n0.031275 0.416537 0.289148 Al\n0.927543 0.437987 0.039595 Al\n0.105826 0.699388 0.374364 Al\n0.169502 0.007414 0.398785 O\n0.370478 0.461244 0.403295 O\n0.033956 0.415316 0.635938 O\n0.799823 0.843509 0.759375 O\n0.778554 0.300449 0.568375 O\n0.802520 0.104470 0.698127 O\n0.882999 0.412890 0.371143 O\n0.009432 0.164563 0.491172 O\n0.394659 0.260521 0.217713 O\n0.111018 0.538404 0.403665 O\n0.264673 0.348162 0.805254 O\n0.021731 0.939763 0.566241 O\n0.596721 0.007052 0.539651 O\n0.022017 0.442467 0.917392 O\n0.282146 0.515476 0.629741 O\n0.667915 0.067379 0.869279 O\n0.363309 0.885207 0.458327 O\n0.252109 0.197965 0.973039 O\n0.723145 0.415261 0.845759 O\n0.186521 0.753374 0.527692 O\n0.562708 0.041522 0.268723 O\n0.042536 0.191001 0.793773 O\n0.027002 0.807058 0.031218 O\n0.028262 0.957008 0.819329 O\n0.544492 0.254857 0.694234 O\n0.673519 0.823138 0.338296 O\n0.569143 0.714219 0.554748 O\n0.769005 0.530969 0.627307 O\n0.195173 0.749387 0.253884 O\n0.313949 0.993671 0.179441 O\n0.750828 0.869318 0.034432 O\n0.507817 0.590629 0.314919 O\n0.605422 0.364166 0.284484 O\n0.081273 0.730241 0.749133 O\n0.852797 0.736195 0.552156 O\n0.971061 0.311099 0.147155 O\n0.964561 0.801414 0.341662 O\n0.524605 0.484749 0.624616 O\n0.346484 0.477933 0.097459 O\n0.753490 0.610153 0.286935 O\n0.501168 0.866384 0.952029 O\n0.764554 0.438831 0.086146 O\n0.566437 0.603822 0.069664 O\n0.913331 0.077179 0.998141 O\n0.265044 0.004209 0.704798 O\n0.232861 0.686977 0.992355 O\n0.445314 0.785415 0.180208 O\n0.813787 0.039628 0.429266 O\n0.522296 0.315933 0.983190 O\n0.715188 0.186305 0.137113 O\n0.253458 0.940897 0.920590 O\n0.355862 0.735389 0.746530 O\n0.457849 0.500510 0.856477 O\n0.511976 0.937467 0.725210 O\n0.289275 0.274255 0.553376 O\n0.023626 0.552990 0.160962 O\n0.485350 0.095266 0.059038 O\n0.631443 0.697660 0.798842 O\n0.148583 0.304819 0.350788 O\n0.943885 0.028151 0.223464 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.970009967083141,
"density_atomic": 0.08770887624070778,
"volume": 1140.135460469936,
"volume_molar": 6.86605622841737,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -769.99864039,
"energy_per_atom": -7.6999864039,
"energy_above_hull": null,
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"energy_uncorrected": -728.77864039,
"band_gap": 3.4984,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.131000Z",
"spacegroup": 1
},
{
"id": "mp-1219627",
"created_at": "2022-09-04T14:39:24.286110Z",
"structure_string": "Rb1 As4 H3 O12\n1.0\n5.193526 0.002459 0.890834\n0.103208 6.451964 3.305883\n-0.081507 0.034099 8.060790\nRb As H O\n1 4 3 12\ndirect\n0.003089 0.994507 0.001308 Rb\n0.845157 0.688082 0.678831 As\n0.147509 0.324340 0.310653 As\n0.399937 0.880411 0.433912 As\n0.596926 0.125881 0.562597 As\n0.490722 0.657705 0.299880 H\n0.508440 0.342676 0.702539 H\n0.976864 0.499876 0.979608 H\n0.886988 0.468533 0.884703 O\n0.091364 0.534321 0.110017 O\n0.780110 0.892125 0.736114 O\n0.220226 0.110625 0.264114 O\n0.584652 0.631839 0.603803 O\n0.413829 0.368425 0.392438 O\n0.313893 0.961665 0.621949 O\n0.690103 0.034726 0.380354 O\n0.112444 0.710009 0.512825 O\n0.888689 0.287147 0.489646 O\n0.495766 0.811142 0.245589 O\n0.500293 0.189966 0.754119 O\n",
"nsites": 20,
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"elements": [
"Rb",
"As",
"H",
"O"
],
"chemical_system": "As-H-O-Rb",
"density": 3.568293514148361,
"density_atomic": 0.07407737542754232,
"volume": 269.98796710289366,
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"formula_full": "Rb1 As4 H3 O12",
"formula_reduced": "RbAs4(HO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -121.78935068,
"energy_per_atom": -6.089467534,
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"updated_at": "2021-11-28T01:34:44.532000Z",
"spacegroup": 1
},
{
"id": "mp-1216748",
"created_at": "2022-09-04T14:39:24.308490Z",
"structure_string": "Tl1 Mo6 Se4 S4\n1.0\n6.798786 0.000000 0.000000\n-0.006169 6.828895 0.000000\n-0.040363 -0.165076 6.846179\nTl Mo Se S\n1 6 4 4\ndirect\n0.992309 0.003316 0.001022 Tl\n0.442980 0.764558 0.413920 Mo\n0.587501 0.438374 0.245411 Mo\n0.763912 0.586286 0.561713 Mo\n0.563077 0.231196 0.584587 Mo\n0.419095 0.560341 0.756768 Mo\n0.232003 0.413054 0.443562 Mo\n0.255872 0.601604 0.119856 Se\n0.121456 0.747309 0.609192 Se\n0.388066 0.115931 0.256541 Se\n0.746963 0.391255 0.881473 Se\n0.753513 0.752192 0.256243 S\n0.254460 0.243600 0.745737 S\n0.874290 0.276243 0.403333 S\n0.604506 0.874740 0.720643 S\n",
"nsites": 15,
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"elements": [
"Tl",
"Mo",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Tl",
"density": 6.395053841778589,
"density_atomic": 0.047191219727961635,
"volume": 317.8557385562178,
"volume_molar": 12.761146659728682,
"formula_full": "Tl1 Mo6 Se4 S4",
"formula_reduced": "TlMo6(SeS)4",
"formula_anonymous": "AB4C4D6",
"energy": -110.58212159,
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"updated_at": "2021-11-28T01:34:30.523000Z",
"spacegroup": 1
},
{
"id": "mp-1234466",
"created_at": "2022-09-04T14:39:24.600453Z",
"structure_string": "Lu4 Mg1 Te10 O26\n1.0\n6.876641 -0.065924 0.303937\n2.174502 8.371483 0.118893\n-0.184075 -0.057897 11.205910\nLu Mg Te O\n4 1 10 26\ndirect\n0.989062 0.273771 0.764288 Lu\n0.552776 0.528367 0.185524 Lu\n0.999459 0.735470 0.247170 Lu\n0.436478 0.431245 0.812173 Lu\n0.390158 0.015588 0.783467 Mg\n0.861075 0.651307 0.896572 Te\n0.654910 0.075162 0.611706 Te\n0.118124 0.355293 0.105955 Te\n0.703176 0.115503 0.012461 Te\n0.447090 0.902291 0.303337 Te\n0.724879 0.604090 0.508053 Te\n0.841411 0.197342 0.344953 Te\n0.280681 0.867021 0.003780 Te\n0.158895 0.801333 0.655253 Te\n0.252357 0.402814 0.490605 Te\n0.526292 0.321684 0.988944 O\n0.675905 0.765537 0.230719 O\n0.926529 0.979617 0.304349 O\n0.649993 0.491994 0.379711 O\n0.235405 0.499643 0.187873 O\n0.034003 0.345079 0.569116 O\n0.043491 0.815656 0.062634 O\n0.660230 0.264651 0.220554 O\n0.930578 0.741494 0.735434 O\n0.865667 0.508991 0.107446 O\n0.465354 0.669480 0.022072 O\n0.936254 0.170366 0.943109 O\n0.113082 0.017183 0.710154 O\n0.962951 0.642757 0.433747 O\n0.296009 0.245972 0.784009 O\n0.347485 0.987620 0.135483 O\n0.753042 0.499976 0.816169 O\n0.311896 0.737608 0.288702 O\n0.330013 0.514633 0.620118 O\n0.359475 0.746995 0.771138 O\n0.471567 0.201400 0.491273 O\n0.068309 0.265633 0.267628 O\n0.118338 0.506932 0.902849 O\n0.687828 0.256348 0.703160 O\n0.547666 0.812048 0.477850 O\n0.623957 0.991249 0.889213 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Lu",
"Mg",
"Te",
"O"
],
"chemical_system": "Lu-Mg-O-Te",
"density": 6.199360004670834,
"density_atomic": 0.06335142577634592,
"volume": 647.1835400318414,
"volume_molar": 9.505927745431325,
"formula_full": "Lu4 Mg1 Te10 O26",
"formula_reduced": "Lu4Mg(Te5O13)2",
"formula_anonymous": "AB4C10D26",
"energy": -268.56755580000004,
"energy_per_atom": -6.550428190243903,
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"updated_at": "2021-11-28T01:34:31.704000Z",
"spacegroup": 1
},
{
"id": "mp-1177650",
"created_at": "2022-09-04T14:39:24.436162Z",
"structure_string": "Li12 Co6 Ni15 O36\n1.0\n5.060863 0.000000 0.000000\n0.897949 9.680958 0.000000\n2.258267 2.038214 12.814203\nLi Co Ni O\n12 6 15 36\ndirect\n0.777057 0.997479 0.944059 Li\n0.811853 0.754842 0.641393 Li\n0.729926 0.504493 0.554955 Li\n0.603377 0.500950 0.778628 Li\n0.441735 0.998382 0.613451 Li\n0.466352 0.759031 0.308766 Li\n0.139000 0.746292 0.973342 Li\n0.395516 0.498056 0.218000 Li\n0.264027 0.501268 0.442496 Li\n0.059276 0.503567 0.891762 Li\n0.231421 0.999020 0.053984 Li\n0.111678 0.001105 0.285724 Li\n0.910170 0.751852 0.417911 Co\n0.749021 0.249209 0.250815 Co\n0.414373 0.248316 0.917239 Co\n0.593249 0.747777 0.086333 Co\n0.247025 0.747829 0.752872 Co\n0.077160 0.251987 0.583368 Co\n0.996399 0.996934 0.504090 Ni\n0.966171 0.246290 0.805535 Ni\n0.695474 0.752033 0.858755 Ni\n0.823017 0.503177 0.330562 Ni\n0.858671 0.251186 0.028549 Ni\n0.670714 0.996351 0.172108 Ni\n0.531361 0.250379 0.693588 Ni\n0.634810 0.249861 0.471803 Ni\n0.328099 0.997555 0.831451 Ni\n0.369749 0.748969 0.526430 Ni\n0.494837 0.502812 0.001018 Ni\n0.153004 0.503631 0.667233 Ni\n0.194720 0.250517 0.362070 Ni\n0.300218 0.249913 0.139693 Ni\n0.044564 0.746326 0.191412 Ni\n0.945660 0.634418 0.765980 O\n0.789728 0.640828 0.981563 O\n0.956286 0.368649 0.463799 O\n0.858966 0.369830 0.675445 O\n0.705162 0.366712 0.905227 O\n0.825287 0.859258 0.295999 O\n0.707091 0.862528 0.505985 O\n0.791263 0.138032 0.593969 O\n0.486664 0.862589 0.959562 O\n0.978026 0.135199 0.160034 O\n0.896105 0.141344 0.372245 O\n0.879035 0.870454 0.074568 O\n0.620978 0.134570 0.829219 O\n0.540975 0.861044 0.745868 O\n0.612358 0.637537 0.432789 O\n0.708434 0.637363 0.196848 O\n0.380750 0.633752 0.866046 O\n0.448802 0.631055 0.656783 O\n0.603082 0.358449 0.129453 O\n0.518336 0.364704 0.341126 O\n0.288700 0.365574 0.798202 O\n0.365619 0.369892 0.571516 O\n0.376000 0.867738 0.169765 O\n0.447397 0.136490 0.254310 O\n0.166866 0.857672 0.620807 O\n0.537577 0.133037 0.035573 O\n0.041022 0.860720 0.836501 O\n0.121934 0.128886 0.928256 O\n0.289821 0.141767 0.489707 O\n0.213227 0.139154 0.700219 O\n0.204753 0.861186 0.411922 O\n0.308746 0.638247 0.095444 O\n0.038549 0.633418 0.532053 O\n0.118796 0.628293 0.326583 O\n0.203855 0.360836 0.009829 O\n0.050206 0.361323 0.248004 O\n",
"nsites": 69,
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],
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"density": 5.007572720797182,
"density_atomic": 0.1099042720697272,
"volume": 627.8190892909416,
"volume_molar": 5.47944192394936,
"formula_full": "Li12 Co6 Ni15 O36",
"formula_reduced": "Li4Co2Ni5O12",
"formula_anonymous": "A2B4C5D12",
"energy": -428.00777199,
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"updated_at": "2021-11-28T01:34:39.046000Z",
"spacegroup": 1
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{
"id": "mp-676816",
"created_at": "2022-09-04T14:39:24.481220Z",
"structure_string": "La2 Pb1 F8\n1.0\n-4.121806 0.000000 0.000000\n-0.041820 -5.980714 0.000000\n2.060389 2.932244 6.654975\nLa Pb F\n2 1 8\ndirect\n0.643513 0.651388 0.325693 La\n0.331871 0.316187 0.657139 La\n0.025231 0.990052 0.011464 Pb\n0.051736 0.666488 0.145562 F\n0.801806 0.563855 0.630228 F\n0.597411 0.050798 0.336323 F\n0.496479 0.283870 0.018059 F\n0.250826 0.875456 0.537123 F\n0.141724 0.379725 0.347679 F\n0.870476 0.173378 0.739746 F\n0.450260 0.718137 0.917650 F\n",
"nsites": 11,
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"elements": [
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"Pb",
"F"
],
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"volume": 164.05407037974481,
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"formula_full": "La2 Pb1 F8",
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{
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