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{
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"results": [
{
"id": "mp-1179716",
"created_at": "2022-09-04T14:46:05.638243Z",
"structure_string": "Rb4 H4 C4 O12\n1.0\n3.435413 4.668937 0.000000\n-3.435413 4.668937 0.000000\n0.000000 3.297989 10.805400\nRb H C O\n4 4 4 12\ndirect\n0.974806 0.303929 0.864556 Rb\n0.696071 0.025194 0.635444 Rb\n0.025194 0.696071 0.135444 Rb\n0.303929 0.974806 0.364556 Rb\n0.371001 0.579569 0.649254 H\n0.420431 0.628999 0.850746 H\n0.628999 0.420431 0.350746 H\n0.579569 0.371001 0.149254 H\n0.087870 0.455660 0.549879 C\n0.544340 0.912130 0.950121 C\n0.912130 0.544340 0.450121 C\n0.455660 0.087870 0.049879 C\n0.165149 0.228021 0.587157 O\n0.771979 0.834851 0.912843 O\n0.834851 0.771979 0.412843 O\n0.228021 0.165149 0.087157 O\n0.136362 0.625771 0.586323 O\n0.374229 0.863638 0.913677 O\n0.863638 0.374229 0.413677 O\n0.625771 0.136362 0.086323 O\n0.526977 0.554452 0.683462 O\n0.445548 0.473023 0.816538 O\n0.473023 0.445548 0.316538 O\n0.554452 0.526977 0.183462 O\n",
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},
{
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"structure_string": "B48 O6\n1.0\n5.318777 0.000000 0.000000\n0.000000 7.358557 0.000000\n0.000000 0.429325 10.262989\nB O\n48 6\ndirect\n0.416106 0.083163 0.209670 B\n0.469242 0.676319 0.300825 B\n0.484735 0.809036 0.441289 B\n0.919336 0.580678 0.456578 B\n0.580664 0.580678 0.456578 B\n0.419336 0.419322 0.543422 B\n0.750000 0.748790 0.538703 B\n0.969242 0.323681 0.699175 B\n0.530758 0.323681 0.699175 B\n0.419612 0.088275 0.713896 B\n0.250000 0.257155 0.796484 B\n0.489932 0.685376 0.801544 B\n0.750000 0.530922 0.800940 B\n0.750000 0.950444 0.936508 B\n0.488254 0.808394 0.943180 B\n0.914935 0.575791 0.954453 B\n0.585065 0.575791 0.954453 B\n0.414935 0.424209 0.045547 B\n0.511746 0.191606 0.056820 B\n0.988254 0.191606 0.056820 B\n0.250000 0.049556 0.063492 B\n0.750000 0.743617 0.039057 B\n0.750000 0.742845 0.203516 B\n0.989932 0.314624 0.198456 B\n0.510068 0.314624 0.198456 B\n0.083894 0.083163 0.209670 B\n0.580388 0.911725 0.286104 B\n0.919612 0.911725 0.286104 B\n0.030758 0.676319 0.300825 B\n0.250000 0.251692 0.296380 B\n0.750000 0.545878 0.312785 B\n0.750000 0.949555 0.433014 B\n0.015265 0.809036 0.441289 B\n0.080664 0.419322 0.543422 B\n0.515265 0.190964 0.558711 B\n0.984735 0.190964 0.558711 B\n0.250000 0.050445 0.566986 B\n0.250000 0.454122 0.687215 B\n0.750000 0.748308 0.703620 B\n0.080388 0.088275 0.713896 B\n0.583894 0.916837 0.790330 B\n0.916106 0.916837 0.790330 B\n0.010068 0.685376 0.801544 B\n0.250000 0.256383 0.960943 B\n0.011746 0.808394 0.943180 B\n0.085065 0.424209 0.045547 B\n0.250000 0.469078 0.199060 B\n0.250000 0.251210 0.461297 B\n0.250000 0.872042 0.502875 O\n0.250000 0.632619 0.743490 O\n0.750000 0.131204 0.996738 O\n0.250000 0.868796 0.003262 O\n0.750000 0.367381 0.256510 O\n0.750000 0.127958 0.497125 O\n",
"nsites": 54,
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"elements": [
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],
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"density": 2.5420993507412026,
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"volume": 401.6782384637485,
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"formula_full": "B48 O6",
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"updated_at": "2021-11-28T01:37:21.021000Z",
"spacegroup": 11
},
{
"id": "mp-761841",
"created_at": "2022-09-04T14:45:54.415896Z",
"structure_string": "Li16 Sn8 P16 O56\n1.0\n10.276958 0.000000 0.000000\n0.000000 10.445558 0.000000\n0.000000 3.086343 11.627721\nLi Sn P O\n16 8 16 56\ndirect\n0.730010 0.587944 0.576895 Li\n0.418002 0.678076 0.436021 Li\n0.111011 0.569403 0.973802 Li\n0.903220 0.858254 0.038732 Li\n0.403220 0.641746 0.961268 Li\n0.611011 0.930597 0.026198 Li\n0.918002 0.821924 0.563979 Li\n0.230010 0.912056 0.423105 Li\n0.769990 0.087944 0.576895 Li\n0.081998 0.178076 0.436021 Li\n0.388989 0.069403 0.973802 Li\n0.596780 0.358254 0.038732 Li\n0.096780 0.141746 0.961268 Li\n0.888989 0.430597 0.026198 Li\n0.581998 0.321924 0.563979 Li\n0.269990 0.412056 0.423105 Li\n0.901086 0.703472 0.329871 Sn\n0.224059 0.756428 0.169918 Sn\n0.724059 0.743572 0.830082 Sn\n0.401086 0.796528 0.670129 Sn\n0.598914 0.203472 0.329871 Sn\n0.275941 0.256428 0.169918 Sn\n0.775941 0.243572 0.830082 Sn\n0.098914 0.296528 0.670129 Sn\n0.466779 0.530958 0.228931 P\n0.697911 0.634195 0.093985 P\n0.953166 0.552264 0.747185 P\n0.146540 0.626667 0.549852 P\n0.646540 0.873333 0.450148 P\n0.453166 0.947736 0.252815 P\n0.033221 0.030958 0.228931 P\n0.197911 0.865805 0.906015 P\n0.802089 0.134195 0.093985 P\n0.966779 0.969042 0.771069 P\n0.546834 0.052264 0.747185 P\n0.353460 0.126667 0.549852 P\n0.853460 0.373333 0.450148 P\n0.046834 0.447736 0.252815 P\n0.302089 0.365805 0.906015 P\n0.533221 0.469042 0.771069 P\n0.419461 0.537962 0.347532 O\n0.846039 0.499495 0.490489 O\n0.083465 0.590292 0.258399 O\n0.378529 0.608572 0.130466 O\n0.609865 0.601144 0.211891 O\n0.822877 0.695472 0.123800 O\n0.618131 0.739649 0.002943 O\n0.284006 0.492298 0.945085 O\n0.096231 0.583613 0.685063 O\n0.967755 0.561396 0.870652 O\n0.513655 0.610657 0.785574 O\n0.282685 0.685679 0.553682 O\n0.858799 0.653538 0.674105 O\n0.054016 0.735587 0.481950 O\n0.554016 0.764413 0.518050 O\n0.358799 0.846462 0.325895 O\n0.782685 0.814321 0.446318 O\n0.013655 0.889343 0.214426 O\n0.596231 0.916387 0.314937 O\n0.467755 0.938604 0.129348 O\n0.784006 0.007702 0.054915 O\n0.118131 0.760351 0.997057 O\n0.322877 0.804528 0.876200 O\n0.109865 0.898856 0.788109 O\n0.583465 0.909708 0.741601 O\n0.878529 0.891428 0.869534 O\n0.080539 0.037962 0.347532 O\n0.346039 0.000505 0.509511 O\n0.653961 0.999495 0.490489 O\n0.919461 0.962038 0.652468 O\n0.121471 0.108572 0.130466 O\n0.416535 0.090292 0.258399 O\n0.890135 0.101144 0.211891 O\n0.677123 0.195472 0.123800 O\n0.881869 0.239649 0.002943 O\n0.215994 0.992298 0.945085 O\n0.532245 0.061396 0.870652 O\n0.403769 0.083613 0.685063 O\n0.986345 0.110657 0.785574 O\n0.217315 0.185679 0.553682 O\n0.641201 0.153538 0.674105 O\n0.445984 0.235587 0.481950 O\n0.945984 0.264413 0.518050 O\n0.141201 0.346462 0.325895 O\n0.717315 0.314321 0.446318 O\n0.486345 0.389343 0.214426 O\n0.032245 0.438604 0.129348 O\n0.903769 0.416387 0.314937 O\n0.715994 0.507702 0.054915 O\n0.381869 0.260351 0.997057 O\n0.177123 0.304528 0.876200 O\n0.390135 0.398856 0.788109 O\n0.621471 0.391428 0.869534 O\n0.916535 0.409708 0.741601 O\n0.153961 0.500505 0.509511 O\n0.580539 0.462038 0.652468 O\n",
"nsites": 96,
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"elements": [
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],
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"density": 3.262336713400801,
"density_atomic": 0.07690957366363975,
"volume": 1248.2191153451363,
"volume_molar": 7.830157512428215,
"formula_full": "Li16 Sn8 P16 O56",
"formula_reduced": "Li2SnP2O7",
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"energy": -670.03599007,
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"updated_at": "2021-11-28T01:37:15.987000Z",
"spacegroup": 14
},
{
"id": "mp-758212",
"created_at": "2022-09-04T14:46:06.307144Z",
"structure_string": "Li8 Co8 Si12 O36\n1.0\n7.230808 0.000000 0.000000\n0.000000 10.568428 0.000000\n0.000000 4.254536 11.422086\nLi Co Si O\n8 8 12 36\ndirect\n0.037490 0.947786 0.632486 Li\n0.462510 0.947786 0.132486 Li\n0.935806 0.542963 0.658998 Li\n0.435806 0.457037 0.841002 Li\n0.564194 0.542963 0.158998 Li\n0.064194 0.457037 0.341002 Li\n0.537490 0.052214 0.867514 Li\n0.962510 0.052214 0.367514 Li\n0.103563 0.944415 0.924214 Co\n0.396437 0.944415 0.424214 Co\n0.366607 0.565236 0.560473 Co\n0.866607 0.434764 0.939527 Co\n0.133393 0.565236 0.060473 Co\n0.633393 0.434764 0.439527 Co\n0.603563 0.055585 0.575786 Co\n0.896437 0.055585 0.075786 Co\n0.453244 0.770854 0.937753 Si\n0.847050 0.760331 0.855016 Si\n0.525997 0.742477 0.702985 Si\n0.046756 0.770854 0.437753 Si\n0.652950 0.760331 0.355016 Si\n0.974003 0.742477 0.202985 Si\n0.025997 0.257523 0.797015 Si\n0.347050 0.239669 0.644984 Si\n0.953244 0.229146 0.562247 Si\n0.474003 0.257523 0.297015 Si\n0.152950 0.239669 0.144984 Si\n0.546756 0.229146 0.062247 Si\n0.368796 0.905271 0.956723 O\n0.988254 0.886755 0.803880 O\n0.505031 0.874335 0.585393 O\n0.680459 0.794798 0.934355 O\n0.131204 0.905271 0.456723 O\n0.400464 0.763823 0.808520 O\n0.748058 0.732354 0.742694 O\n0.511746 0.886755 0.303880 O\n0.392694 0.629330 0.038959 O\n0.994969 0.874335 0.085393 O\n0.945402 0.619736 0.932959 O\n0.819541 0.794798 0.434355 O\n0.099536 0.763823 0.308520 O\n0.467651 0.597664 0.695474 O\n0.751942 0.732354 0.242694 O\n0.107306 0.629330 0.538959 O\n0.554598 0.619736 0.432959 O\n0.032349 0.597664 0.195474 O\n0.967651 0.402336 0.804526 O\n0.445402 0.380264 0.567041 O\n0.892694 0.370670 0.461041 O\n0.248058 0.267646 0.757306 O\n0.532349 0.402336 0.304526 O\n0.900464 0.236177 0.691480 O\n0.180459 0.205202 0.565645 O\n0.054598 0.380264 0.067041 O\n0.005031 0.125665 0.914607 O\n0.607306 0.370670 0.961041 O\n0.488254 0.113245 0.696120 O\n0.251942 0.267646 0.257306 O\n0.599536 0.236177 0.191480 O\n0.868796 0.094729 0.543277 O\n0.319541 0.205202 0.065645 O\n0.494969 0.125665 0.414607 O\n0.011746 0.113245 0.196120 O\n0.631204 0.094729 0.043277 O\n",
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"formula_full": "Li8 Co8 Si12 O36",
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"spacegroup": 14
},
{
"id": "mp-1233690",
"created_at": "2022-09-04T14:46:06.613995Z",
"structure_string": "Rb2 Mg1 Nb2 Te2 O12\n1.0\n-5.167874 -0.033222 -5.308238\n5.134652 -5.134652 0.000000\n-5.327268 -5.327268 0.119165\nRb Mg Nb Te O\n2 1 2 2 12\ndirect\n0.670688 0.335344 0.491165 Rb\n0.329312 0.664656 0.508835 Rb\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.851610 0.925805 0.331384 O\n0.542209 0.271105 0.899922 O\n0.227628 0.840124 0.943521 O\n0.237928 0.306919 0.314104 O\n0.227628 0.387504 0.943521 O\n0.237928 0.931009 0.314104 O\n0.148390 0.074195 0.668616 O\n0.457791 0.728895 0.100078 O\n0.772372 0.159876 0.056479 O\n0.762072 0.693081 0.685896 O\n0.772372 0.612496 0.056479 O\n0.762072 0.068991 0.685896 O\n",
"nsites": 19,
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],
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"formula_full": "Rb2 Mg1 Nb2 Te2 O12",
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},
{
"id": "mp-22458",
"created_at": "2022-09-04T14:46:06.697676Z",
"structure_string": "Sr8 Mn4 Ge8 O28\n1.0\n8.393483 -0.000014 -0.000027\n-0.000014 8.393471 0.000038\n-0.000035 0.000049 10.777582\nSr Mn Ge O\n8 4 8 28\ndirect\n0.833055 0.333063 0.253067 Sr\n0.833053 0.333063 0.753067 Sr\n0.666946 0.833062 0.246937 Sr\n0.666949 0.833064 0.746937 Sr\n0.166946 0.666959 0.253067 Sr\n0.166947 0.666956 0.753067 Sr\n0.333054 0.166958 0.246936 Sr\n0.333053 0.166957 0.746937 Sr\n0.500085 0.499722 0.500133 Mn\n0.000184 0.000098 0.999864 Mn\n0.499925 0.499803 0.999861 Mn\n0.999770 0.999906 0.500061 Mn\n0.359110 0.859116 0.471710 Ge\n0.359109 0.859118 0.971721 Ge\n0.140895 0.359124 0.028289 Ge\n0.140891 0.359120 0.528285 Ge\n0.640896 0.140899 0.471714 Ge\n0.640890 0.140906 0.971720 Ge\n0.859107 0.640903 0.028290 Ge\n0.859113 0.640910 0.528286 Ge\n0.000003 0.500006 0.095176 O\n0.000000 0.500013 0.595179 O\n0.500007 0.000016 0.404827 O\n0.499998 0.000014 0.904828 O\n0.360947 0.860959 0.133272 O\n0.360948 0.860957 0.633273 O\n0.139050 0.360959 0.366731 O\n0.139052 0.360958 0.866728 O\n0.639056 0.139063 0.133274 O\n0.639053 0.139067 0.633275 O\n0.860949 0.639061 0.366732 O\n0.860950 0.639060 0.866726 O\n0.315772 0.418839 0.108509 O\n0.315772 0.418833 0.608518 O\n0.184225 0.918840 0.391495 O\n0.184228 0.918836 0.891486 O\n0.684222 0.581178 0.108506 O\n0.684228 0.581188 0.608517 O\n0.815771 0.081185 0.391494 O\n0.815771 0.081185 0.891488 O\n0.581179 0.315780 0.391486 O\n0.581171 0.315777 0.891492 O\n0.918828 0.815792 0.108512 O\n0.918828 0.815782 0.608511 O\n0.418832 0.684223 0.391493 O\n0.418828 0.684242 0.891495 O\n0.081177 0.184237 0.108517 O\n0.081172 0.184240 0.608511 O\n",
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"elements": [
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],
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"formula_full": "Sr8 Mn4 Ge8 O28",
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"spacegroup": 113
},
{
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"id": "mp-571548",
"created_at": "2022-09-04T14:45:53.301118Z",
"structure_string": "Sb4 H64 C16 N8 Cl20\n1.0\n8.747045 0.000000 0.000000\n0.000000 12.144754 0.000000\n0.000000 0.000000 14.970612\nSb H C N Cl\n4 64 16 8 20\ndirect\n0.303596 0.750000 0.904123 Sb\n0.803596 0.750000 0.595877 Sb\n0.196404 0.250000 0.404123 Sb\n0.696404 0.250000 0.095877 Sb\n0.456757 0.588998 0.183896 H\n0.126264 0.118682 0.067605 H\n0.365643 0.407120 0.145416 H\n0.100601 0.415322 0.183006 H\n0.657467 0.503828 0.939414 H\n0.657467 0.996172 0.939414 H\n0.267623 0.640462 0.164226 H\n0.074436 0.518903 0.097942 H\n0.767623 0.640462 0.335774 H\n0.543243 0.088998 0.816104 H\n0.574436 0.981097 0.402058 H\n0.199176 0.044771 0.754312 H\n0.232377 0.359538 0.664226 H\n0.699176 0.044771 0.745688 H\n0.865643 0.407120 0.354584 H\n0.842533 0.003828 0.439414 H\n0.157467 0.503828 0.560586 H\n0.873736 0.881318 0.932395 H\n0.634357 0.907120 0.854584 H\n0.732377 0.359538 0.835774 H\n0.626264 0.118682 0.432395 H\n0.842533 0.496172 0.439414 H\n0.574436 0.518903 0.402058 H\n0.043243 0.411002 0.683896 H\n0.456757 0.911002 0.183896 H\n0.267623 0.859538 0.164226 H\n0.232377 0.140462 0.664226 H\n0.600601 0.415322 0.316994 H\n0.865643 0.092880 0.354584 H\n0.543243 0.411002 0.816104 H\n0.899399 0.584678 0.816994 H\n0.399399 0.584678 0.683006 H\n0.300824 0.544771 0.254312 H\n0.157467 0.996172 0.560586 H\n0.342533 0.003828 0.060586 H\n0.365643 0.092880 0.145416 H\n0.800824 0.955229 0.245688 H\n0.634357 0.592880 0.854584 H\n0.134357 0.592880 0.645416 H\n0.767623 0.859538 0.335774 H\n0.956757 0.911002 0.316104 H\n0.199176 0.455229 0.754312 H\n0.043243 0.088998 0.683896 H\n0.699176 0.455229 0.745688 H\n0.425564 0.018903 0.597942 H\n0.342533 0.496172 0.060586 H\n0.732377 0.140462 0.835774 H\n0.134357 0.907120 0.645416 H\n0.925564 0.481097 0.902058 H\n0.425564 0.481097 0.597942 H\n0.300824 0.955229 0.254312 H\n0.800824 0.544771 0.245688 H\n0.373736 0.618682 0.567605 H\n0.956757 0.588998 0.316104 H\n0.100601 0.084678 0.183006 H\n0.074436 0.981097 0.097942 H\n0.925564 0.018903 0.902058 H\n0.399399 0.915322 0.683006 H\n0.126264 0.381318 0.067605 H\n0.873736 0.618682 0.932395 H\n0.600601 0.084678 0.316994 H\n0.626264 0.381318 0.432395 H\n0.373736 0.881318 0.567605 H\n0.899399 0.915322 0.816994 H\n0.639422 0.445912 0.381973 C\n0.139422 0.054088 0.118027 C\n0.860578 0.554088 0.881973 C\n0.665327 0.069468 0.813314 C\n0.360578 0.554088 0.618027 C\n0.334673 0.569468 0.186686 C\n0.165327 0.430532 0.686686 C\n0.834673 0.569468 0.313314 C\n0.360578 0.945912 0.618027 C\n0.639422 0.054088 0.381973 C\n0.834673 0.930532 0.313314 C\n0.165327 0.069468 0.686686 C\n0.860578 0.945912 0.881973 C\n0.334673 0.930532 0.186686 C\n0.139422 0.445912 0.118027 C\n0.665327 0.430532 0.813314 C\n0.195714 0.523823 0.624439 N\n0.804286 0.023823 0.375561 N\n0.304286 0.023823 0.124439 N\n0.695714 0.976177 0.875561 N\n0.804286 0.476177 0.375561 N\n0.304286 0.476177 0.124439 N\n0.695714 0.523823 0.875561 N\n0.195714 0.976177 0.624439 N\n0.438111 0.250000 0.216867 Cl\n0.690502 0.031840 0.089255 Cl\n0.061889 0.750000 0.716867 Cl\n0.600988 0.750000 0.475220 Cl\n0.561889 0.750000 0.783133 Cl\n0.690502 0.468160 0.089255 Cl\n0.507015 0.750000 0.014995 Cl\n0.007015 0.750000 0.485005 Cl\n0.938111 0.250000 0.283133 Cl\n0.309498 0.968160 0.910745 Cl\n0.190502 0.468160 0.410745 Cl\n0.100988 0.750000 0.024780 Cl\n0.190502 0.031840 0.410745 Cl\n0.992985 0.250000 0.514995 Cl\n0.309498 0.531840 0.910745 Cl\n0.809498 0.531840 0.589255 Cl\n0.492985 0.250000 0.985005 Cl\n0.809498 0.968160 0.589255 Cl\n0.399012 0.250000 0.524780 Cl\n0.899012 0.250000 0.975220 Cl\n",
"nsites": 112,
"nelements": 5,
"elements": [
"Sb",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sb",
"density": 1.6339074188407083,
"density_atomic": 0.07042524797460471,
"volume": 1590.3387381807604,
"volume_molar": 8.551110479826184,
"formula_full": "Sb4 H64 C16 N8 Cl20",
"formula_reduced": "SbH16C4N2Cl5",
"formula_anonymous": "AB2C4D5E16",
"energy": -547.56330683,
"energy_per_atom": -4.888958096696428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.39530683,
"band_gap": 3.2341,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.591000Z",
"spacegroup": 62
},
{
"id": "mp-695119",
"created_at": "2022-09-04T14:45:56.338131Z",
"structure_string": "Na6 Zr4 Si4 P2 O24\n1.0\n9.136713 0.000000 0.000000\n4.540978 7.963249 0.000000\n4.498411 2.561176 7.737935\nNa Zr Si P O\n6 4 4 2 24\ndirect\n0.053131 0.303255 0.909232 Na\n0.429686 0.012927 0.470794 Na\n0.615190 0.391138 0.245761 Na\n0.390266 0.599931 0.759147 Na\n0.936273 0.711579 0.107375 Na\n0.749493 0.910597 0.671047 Na\n0.159771 0.644862 0.552181 Zr\n0.644580 0.154592 0.054484 Zr\n0.354750 0.846180 0.945888 Zr\n0.851947 0.354692 0.438429 Zr\n0.252586 0.466861 0.237130 Si\n0.468786 0.247942 0.735680 Si\n0.533308 0.752128 0.264393 Si\n0.751981 0.533099 0.757024 Si\n0.044105 0.961679 0.743841 P\n0.953727 0.040550 0.252652 P\n0.106658 0.000826 0.086785 O\n0.007251 0.116246 0.582546 O\n0.067371 0.439116 0.293353 O\n0.269100 0.628195 0.051743 O\n0.425677 0.284024 0.226654 O\n0.253562 0.524694 0.378756 O\n0.049852 0.789232 0.743426 O\n0.427003 0.070875 0.789523 O\n0.287461 0.422670 0.722485 O\n0.475038 0.765779 0.115127 O\n0.776439 0.060459 0.249664 O\n0.372976 0.734305 0.450540 O\n0.637667 0.255947 0.556395 O\n0.224873 0.931874 0.748457 O\n0.521353 0.239627 0.886103 O\n0.713389 0.574166 0.274117 O\n0.585765 0.922234 0.210720 O\n0.936820 0.219440 0.248744 O\n0.749702 0.479855 0.613605 O\n0.579986 0.716990 0.774658 O\n0.738928 0.369500 0.941083 O\n0.931218 0.573522 0.701486 O\n0.993198 0.889187 0.416072 O\n0.893130 0.999228 0.910901 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.1297096007468,
"density_atomic": 0.07104845448244711,
"volume": 562.9960608063925,
"volume_molar": 8.476103813754037,
"formula_full": "Na6 Zr4 Si4 P2 O24",
"formula_reduced": "Na3Zr2Si2PO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -319.21368533,
"energy_per_atom": -7.98034213325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.72568533,
"band_gap": 4.4926,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.548000Z",
"spacegroup": 1
}
]
}