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{
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{
"id": "mp-1223734",
"created_at": "2022-09-04T14:42:18.083297Z",
"structure_string": "K4 La4 Sb4 S18\n1.0\n4.135781 0.000000 0.000000\n0.000000 11.327862 0.000000\n0.000000 0.000000 17.079509\nK La Sb S\n4 4 4 18\ndirect\n0.500000 0.718321 0.057450 K\n0.500000 0.281679 0.942550 K\n0.500000 0.218321 0.442550 K\n0.500000 0.781679 0.557450 K\n0.500000 0.883536 0.294704 La\n0.500000 0.116464 0.705296 La\n0.500000 0.383536 0.205296 La\n0.500000 0.616464 0.794704 La\n0.000000 0.552490 0.383775 Sb\n0.000000 0.447510 0.616225 Sb\n0.000000 0.052490 0.116225 Sb\n0.000000 0.947510 0.883775 Sb\n0.000000 0.850477 0.172483 S\n0.000000 0.149523 0.827517 S\n0.000000 0.350477 0.327517 S\n0.000000 0.649523 0.672483 S\n0.000000 0.828837 0.411860 S\n0.000000 0.171163 0.588140 S\n0.000000 0.328837 0.088140 S\n0.000000 0.671163 0.911860 S\n0.500000 0.500000 0.500000 S\n0.500000 0.000000 0.000000 S\n0.000000 0.508477 0.120823 S\n0.000000 0.491523 0.879177 S\n0.000000 0.008477 0.379177 S\n0.000000 0.991523 0.620823 S\n0.500000 0.614075 0.288199 S\n0.500000 0.385925 0.711801 S\n0.500000 0.114075 0.211801 S\n0.500000 0.885925 0.788199 S\n",
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"elements": [
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"S"
],
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"volume": 800.1674206959846,
"volume_molar": 16.062402796657853,
"formula_full": "K4 La4 Sb4 S18",
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"spacegroup": 55
},
{
"id": "mp-816836",
"created_at": "2022-09-04T14:45:16.152198Z",
"structure_string": "Li6 Mo12 O39\n1.0\n8.348637 0.000000 0.000000\n-0.965982 8.692179 0.000000\n-0.899539 -4.352081 11.026602\nLi Mo O\n6 12 39\ndirect\n0.691964 0.285672 0.375061 Li\n0.308036 0.714328 0.624939 Li\n0.707272 0.498304 0.989747 Li\n0.292728 0.501696 0.010253 Li\n0.895632 0.751320 0.629821 Li\n0.104368 0.248680 0.370179 Li\n0.029683 0.763358 0.037215 Mo\n0.970317 0.236642 0.962785 Mo\n0.632758 0.783218 0.035813 Mo\n0.367242 0.216782 0.964187 Mo\n0.774064 0.946329 0.365099 Mo\n0.225936 0.053671 0.634901 Mo\n0.377496 0.972102 0.361784 Mo\n0.622504 0.027898 0.638216 Mo\n0.582731 0.397272 0.637564 Mo\n0.417269 0.602728 0.362436 Mo\n0.972901 0.381419 0.636226 Mo\n0.027099 0.618581 0.363774 Mo\n0.935658 0.467921 0.805304 O\n0.064342 0.532079 0.194696 O\n0.981071 0.126969 0.790437 O\n0.018929 0.873031 0.209563 O\n0.889625 0.433406 0.380171 O\n0.110375 0.566594 0.619829 O\n0.500000 0.000000 0.000000 O\n0.491921 0.681723 0.997192 O\n0.508079 0.318277 0.002808 O\n0.403087 0.958692 0.615641 O\n0.596913 0.041308 0.384359 O\n0.439219 0.263751 0.602332 O\n0.560781 0.736249 0.397668 O\n0.452924 0.619382 0.582182 O\n0.547076 0.380618 0.417818 O\n0.394097 0.821604 0.207100 O\n0.605903 0.178396 0.792900 O\n0.340838 0.211274 0.205760 O\n0.659162 0.788726 0.794240 O\n0.345984 0.447652 0.807472 O\n0.654016 0.552348 0.192528 O\n0.240400 0.839979 0.789041 O\n0.759600 0.160021 0.210959 O\n0.214784 0.423322 0.407713 O\n0.785216 0.576678 0.592287 O\n0.258919 0.732878 0.389842 O\n0.741081 0.267122 0.610158 O\n0.266338 0.034307 0.413011 O\n0.733662 0.965693 0.586989 O\n0.151745 0.016931 0.990849 O\n0.848255 0.983069 0.009151 O\n0.189215 0.294460 0.994101 O\n0.810785 0.705540 0.005899 O\n0.136953 0.675756 0.997882 O\n0.863047 0.324244 0.002118 O\n0.083501 0.951398 0.597231 O\n0.916499 0.048602 0.402769 O\n0.087202 0.297573 0.583266 O\n0.912798 0.702427 0.416734 O\n",
"nsites": 57,
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"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 3.770464057076233,
"density_atomic": 0.0712342599726915,
"volume": 800.1767691817339,
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"formula_full": "Li6 Mo12 O39",
"formula_reduced": "Li2Mo4O13",
"formula_anonymous": "A2B4C13",
"energy": -249.32030763,
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"updated_at": "2021-11-28T01:36:58.408000Z",
"spacegroup": 2
},
{
"id": "mp-15003",
"created_at": "2022-09-04T14:43:24.966150Z",
"structure_string": "Ca12 Hf4 Si8 O36\n1.0\n10.259475 0.000000 0.000000\n0.000000 7.423144 0.000000\n0.000000 0.243819 10.507164\nCa Hf Si O\n12 4 8 36\ndirect\n0.922102 0.363988 0.111588 Ca\n0.422102 0.636012 0.388412 Ca\n0.077898 0.636012 0.888412 Ca\n0.577898 0.363988 0.611588 Ca\n0.328753 0.881205 0.087226 Ca\n0.828753 0.118795 0.412774 Ca\n0.671247 0.118795 0.912774 Ca\n0.171247 0.881205 0.587226 Ca\n0.303798 0.372206 0.098560 Ca\n0.803798 0.627794 0.401440 Ca\n0.696202 0.627794 0.901440 Ca\n0.196202 0.372206 0.598560 Ca\n0.560783 0.878388 0.615850 Hf\n0.060783 0.121612 0.884150 Hf\n0.439217 0.121612 0.384150 Hf\n0.939217 0.878388 0.115850 Hf\n0.137086 0.598587 0.308071 Si\n0.637086 0.401413 0.191929 Si\n0.862914 0.401413 0.691929 Si\n0.362914 0.598587 0.808071 Si\n0.124167 0.167319 0.318192 Si\n0.624167 0.832681 0.181808 Si\n0.875833 0.832681 0.681808 Si\n0.375833 0.167319 0.818192 Si\n0.391989 0.339041 0.483141 O\n0.891989 0.660959 0.016859 O\n0.608011 0.660959 0.516859 O\n0.108011 0.339041 0.983141 O\n0.111043 0.907699 0.010746 O\n0.611043 0.092301 0.489254 O\n0.888957 0.092301 0.989254 O\n0.388957 0.907699 0.510746 O\n0.169030 0.620459 0.457983 O\n0.669030 0.379541 0.042017 O\n0.830970 0.379541 0.542017 O\n0.330970 0.620459 0.957983 O\n0.003089 0.697459 0.261010 O\n0.503089 0.302541 0.238990 O\n0.885509 0.856770 0.529123 O\n0.996911 0.302541 0.738990 O\n0.232054 0.642886 0.724095 O\n0.732054 0.357114 0.775905 O\n0.767946 0.357114 0.275905 O\n0.267946 0.642886 0.224095 O\n0.766612 0.893931 0.237970 O\n0.266612 0.106069 0.262030 O\n0.233388 0.106069 0.762030 O\n0.733388 0.893931 0.737970 O\n0.393703 0.383491 0.772432 O\n0.893703 0.616509 0.727568 O\n0.606297 0.616509 0.227568 O\n0.106297 0.383491 0.272432 O\n0.002282 0.916326 0.754210 O\n0.502282 0.083674 0.745790 O\n0.997718 0.083674 0.245790 O\n0.497718 0.916326 0.254210 O\n0.614491 0.856770 0.029123 O\n0.114491 0.143230 0.470877 O\n0.385509 0.143230 0.970877 O\n0.496911 0.697459 0.761010 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
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"Hf",
"Si",
"O"
],
"chemical_system": "Ca-Hf-O-Si",
"density": 4.141093205565741,
"density_atomic": 0.07498125695388708,
"volume": 800.1999758006132,
"volume_molar": 8.03152815069981,
"formula_full": "Ca12 Hf4 Si8 O36",
"formula_reduced": "Ca3HfSi2O9",
"formula_anonymous": "AB2C3D9",
"energy": -500.38350281,
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"updated_at": "2021-11-28T01:36:17.328000Z",
"spacegroup": 14
},
{
"id": "mp-1246831",
"created_at": "2022-09-04T14:40:19.893228Z",
"structure_string": "Mn40 Co4 N36\n1.0\n6.299302 0.000000 0.568676\n0.000000 7.835388 0.000000\n-3.029423 0.000000 15.939635\nMn Co N\n40 4 36\ndirect\n0.437564 0.855112 0.092825 Mn\n0.562436 0.355112 0.407175 Mn\n0.562436 0.144888 0.907175 Mn\n0.437564 0.644888 0.592825 Mn\n0.530273 0.107533 0.569921 Mn\n0.469727 0.607533 0.930079 Mn\n0.469727 0.892467 0.430079 Mn\n0.530273 0.392467 0.069921 Mn\n0.797962 0.788742 0.730699 Mn\n0.202038 0.288742 0.769301 Mn\n0.202038 0.211258 0.269301 Mn\n0.797962 0.711258 0.230699 Mn\n0.746503 0.324440 0.717225 Mn\n0.253497 0.824440 0.782775 Mn\n0.253497 0.675560 0.282775 Mn\n0.746503 0.175560 0.217225 Mn\n0.731629 0.414189 0.867606 Mn\n0.268371 0.914189 0.632394 Mn\n0.268371 0.585811 0.132394 Mn\n0.731629 0.085811 0.367606 Mn\n0.958504 0.112709 0.870293 Mn\n0.041495 0.612709 0.629707 Mn\n0.041495 0.887291 0.129707 Mn\n0.958504 0.387291 0.370293 Mn\n0.968935 0.117229 0.637120 Mn\n0.031065 0.617229 0.862880 Mn\n0.031065 0.882771 0.362880 Mn\n0.968935 0.382771 0.137120 Mn\n0.250835 0.368277 0.597459 Mn\n0.749165 0.868277 0.902541 Mn\n0.749165 0.631723 0.402541 Mn\n0.250835 0.131723 0.097459 Mn\n0.520471 0.055028 0.757266 Mn\n0.479529 0.555028 0.742734 Mn\n0.479529 0.944972 0.242734 Mn\n0.520471 0.444972 0.257266 Mn\n0.766032 0.802769 0.542618 Mn\n0.233968 0.302769 0.957382 Mn\n0.233968 0.197231 0.457382 Mn\n0.766032 0.697231 0.042618 Mn\n0.745293 0.426138 0.568358 Co\n0.254707 0.926138 0.931642 Co\n0.254707 0.573862 0.431642 Co\n0.745293 0.073862 0.068358 Co\n0.524217 0.430592 0.638293 N\n0.475783 0.930592 0.861707 N\n0.475783 0.569408 0.361707 N\n0.524217 0.069408 0.138293 N\n0.518361 0.282573 0.797970 N\n0.481639 0.782573 0.702030 N\n0.481639 0.717427 0.202030 N\n0.518361 0.217427 0.297970 N\n0.811378 0.071687 0.962007 N\n0.188622 0.571687 0.537993 N\n0.188622 0.928313 0.037993 N\n0.811378 0.428313 0.462007 N\n0.478377 0.865928 0.548080 N\n0.521623 0.365928 0.951920 N\n0.521623 0.134072 0.451920 N\n0.478377 0.634072 0.048080 N\n0.694759 0.100661 0.673128 N\n0.305241 0.600661 0.826872 N\n0.305241 0.899339 0.326872 N\n0.694759 0.399339 0.173128 N\n0.996741 0.374011 0.655603 N\n0.003259 0.874011 0.844397 N\n0.003259 0.625989 0.344397 N\n0.996741 0.125989 0.155603 N\n0.035181 0.346636 0.867342 N\n0.964819 0.846636 0.632658 N\n0.964819 0.653364 0.132658 N\n0.035181 0.153364 0.367342 N\n0.221600 0.134872 0.568754 N\n0.778400 0.634872 0.931246 N\n0.778400 0.865128 0.431246 N\n0.221600 0.365128 0.068754 N\n0.219362 0.055508 0.728538 N\n0.780638 0.555508 0.771462 N\n0.780638 0.944492 0.271462 N\n0.219362 0.444492 0.228538 N\n",
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"volume": 800.2386350275036,
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"formula_full": "Mn40 Co4 N36",
"formula_reduced": "Mn10CoN9",
"formula_anonymous": "AB9C10",
"energy": -713.08294901,
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"spacegroup": 14
},
{
"id": "mp-1182476",
"created_at": "2022-09-04T14:46:15.268520Z",
"structure_string": "Na8 Te2 H20 Se4 O32\n1.0\n5.291714 -0.088181 0.000000\n-2.389461 11.134076 0.000000\n0.000000 0.000000 13.631122\nNa Te H Se O\n8 2 20 4 32\ndirect\n0.128555 0.224735 0.666991 Na\n0.871445 0.775265 0.333009 Na\n0.721920 0.138865 0.953967 Na\n0.721920 0.638865 0.546033 Na\n0.871445 0.275265 0.166991 Na\n0.128555 0.724735 0.833009 Na\n0.278080 0.361135 0.453967 Na\n0.278080 0.861135 0.046033 Na\n0.000000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.114136 0.064754 0.090292 H\n0.114136 0.564754 0.409708 H\n0.885864 0.435246 0.590292 H\n0.065549 0.821201 0.649534 H\n0.885864 0.935246 0.909708 H\n0.307441 0.738219 0.503927 H\n0.307441 0.238219 0.996073 H\n0.199027 0.108157 0.943429 H\n0.934451 0.678799 0.149534 H\n0.065549 0.321201 0.850466 H\n0.806046 0.799496 0.705585 H\n0.199027 0.608157 0.556571 H\n0.934451 0.178799 0.350466 H\n0.692559 0.261781 0.496073 H\n0.692559 0.761781 0.003927 H\n0.800973 0.391843 0.443429 H\n0.193954 0.200504 0.294415 H\n0.800973 0.891843 0.056571 H\n0.806046 0.299496 0.794415 H\n0.193954 0.700504 0.205585 H\n0.502330 0.002351 0.686719 Se\n0.497670 0.997649 0.313281 Se\n0.502330 0.502351 0.813281 Se\n0.497670 0.497649 0.186719 Se\n0.262956 0.438461 0.906373 O\n0.195035 0.451547 0.117574 O\n0.805307 0.844220 0.495104 O\n0.737044 0.561539 0.093627 O\n0.303167 0.152275 0.999383 O\n0.804965 0.548453 0.882426 O\n0.241656 0.430497 0.620495 O\n0.303167 0.652275 0.500617 O\n0.464317 0.138227 0.713986 O\n0.535683 0.861773 0.286014 O\n0.758344 0.569503 0.379505 O\n0.021280 0.993444 0.872515 O\n0.758344 0.069503 0.120495 O\n0.978720 0.006556 0.127485 O\n0.696833 0.847725 0.000617 O\n0.464317 0.638227 0.786014 O\n0.737044 0.061539 0.406373 O\n0.696833 0.347725 0.499383 O\n0.938941 0.257628 0.814207 O\n0.195035 0.951547 0.382426 O\n0.262956 0.938461 0.593627 O\n0.194693 0.155780 0.504896 O\n0.061059 0.742372 0.185793 O\n0.061059 0.242372 0.314207 O\n0.241656 0.930497 0.879505 O\n0.978720 0.506556 0.372515 O\n0.938941 0.757628 0.685793 O\n0.805307 0.344220 0.004896 O\n0.535683 0.361773 0.213986 O\n0.021280 0.493444 0.627485 O\n0.804965 0.048453 0.617574 O\n0.194693 0.655780 0.995104 O\n",
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"formula_full": "Na8 Te2 H20 Se4 O32",
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"spacegroup": 14
},
{
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