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{
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{
"id": "mp-772117",
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"structure_string": "Na8 Co4 C4 S4 O28\n1.0\n0.150369 6.750946 5.267944\n0.150971 -6.754157 5.269108\n9.066822 -0.000477 0.030235\nNa Co C S O\n8 4 4 4 28\ndirect\n0.366894 0.864754 0.213836 Na\n0.866872 0.364206 0.212727 Na\n0.614907 0.618171 0.213158 Na\n0.114690 0.117600 0.213679 Na\n0.632575 0.134278 0.785242 Na\n0.131904 0.635898 0.787594 Na\n0.386002 0.382651 0.787709 Na\n0.884628 0.883155 0.785403 Na\n0.262498 0.512344 0.355085 Co\n0.738826 0.486287 0.644392 Co\n0.762723 0.011628 0.355503 Co\n0.237461 0.988121 0.644799 Co\n0.737726 0.988089 0.083460 C\n0.237854 0.488019 0.083217 C\n0.261901 0.011991 0.916774 C\n0.761714 0.511939 0.916541 C\n0.484955 0.235683 0.421423 S\n0.985498 0.734770 0.420971 S\n0.515091 0.764792 0.579068 S\n0.015052 0.264917 0.578671 S\n0.276518 0.026488 0.054546 O\n0.776416 0.527136 0.054261 O\n0.723112 0.973441 0.945745 O\n0.223175 0.473413 0.945425 O\n0.850015 0.098488 0.144425 O\n0.349443 0.599159 0.144021 O\n0.149851 0.901340 0.855822 O\n0.652618 0.398259 0.855996 O\n0.640479 0.892671 0.180480 O\n0.141313 0.391857 0.180141 O\n0.358884 0.107793 0.819894 O\n0.855955 0.610115 0.819376 O\n0.456295 0.706484 0.430694 O\n0.956337 0.205944 0.430526 O\n0.543271 0.294384 0.569834 O\n0.044179 0.793790 0.569131 O\n0.341988 0.093337 0.441811 O\n0.843680 0.591415 0.441662 O\n0.658185 0.907254 0.558612 O\n0.157341 0.407749 0.558153 O\n0.436418 0.365364 0.335959 O\n0.935705 0.864021 0.335929 O\n0.614818 0.186441 0.336967 O\n0.115487 0.686606 0.335744 O\n0.385604 0.814261 0.664081 O\n0.885013 0.313125 0.663910 O\n0.563836 0.634901 0.663738 O\n0.064293 0.135479 0.663867 O\n",
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"formula_full": "Na8 Co4 C4 S4 O28",
"formula_reduced": "Na2CoCSO7",
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"updated_at": "2021-11-28T01:38:07.772000Z",
"spacegroup": 11
},
{
"id": "mp-774705",
"created_at": "2022-09-04T14:47:23.264684Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n-8.908442 5.252384 0.071694\n-0.072115 -5.243143 6.545078\n-0.021477 5.265635 6.561952\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.918712 0.722135 0.539597 Na\n0.910117 0.183440 0.076124 Na\n0.743031 0.494160 0.006721 Na\n0.742647 0.243000 0.754278 Na\n0.262891 0.751357 0.238604 Na\n0.263234 0.252774 0.738219 Na\n0.080109 0.279633 0.437701 Na\n0.082827 0.795265 0.949145 Na\n0.654208 0.310068 0.438791 Fe\n0.654099 0.811236 0.939018 Fe\n0.342340 0.195571 0.069115 Fe\n0.348376 0.696850 0.565420 Fe\n0.574740 0.554248 0.695033 P\n0.576232 0.060876 0.188351 P\n0.424165 0.445799 0.310319 P\n0.423856 0.943644 0.808311 P\n0.936501 0.481070 0.275366 C\n0.936350 0.977525 0.772581 C\n0.064664 0.019424 0.223092 C\n0.063510 0.518559 0.724377 C\n0.924331 0.939831 0.305897 O\n0.920887 0.433147 0.812161 O\n0.872458 0.339826 0.423511 O\n0.872867 0.822424 0.904839 O\n0.843160 0.520007 0.215937 O\n0.842516 0.028939 0.724325 O\n0.680143 0.994828 0.065668 O\n0.670900 0.662497 0.775589 O\n0.677816 0.478852 0.583346 O\n0.672766 0.180298 0.259940 O\n0.568355 0.593479 0.152721 O\n0.568391 0.097001 0.656445 O\n0.533876 0.185073 0.064101 O\n0.526537 0.671395 0.577488 O\n0.469429 0.828264 0.934344 O\n0.469441 0.330375 0.436333 O\n0.433285 0.905363 0.337617 O\n0.430489 0.397812 0.844797 O\n0.327001 0.827736 0.735113 O\n0.323697 0.523569 0.420264 O\n0.324926 0.325883 0.241680 O\n0.320904 0.016572 0.922409 O\n0.158177 0.969315 0.274824 O\n0.156309 0.469240 0.774557 O\n0.131599 0.165825 0.077976 O\n0.124643 0.662740 0.581564 O\n0.076448 0.571067 0.196089 O\n0.076041 0.069543 0.697841 O\n",
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"elements": [
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],
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"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
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"energy": -349.03144821,
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"updated_at": "2021-11-28T01:37:59.205000Z",
"spacegroup": 1
},
{
"id": "mp-559384",
"created_at": "2022-09-04T14:47:22.961890Z",
"structure_string": "Ba8 Na8 Nd8 Si16 O56\n1.0\n9.428997 0.000000 0.000000\n0.000000 10.649101 0.000000\n0.000000 0.000000 14.368346\nBa Na Nd Si O\n8 8 8 16 56\ndirect\n0.083309 0.821047 0.395263 Ba\n0.583309 0.678953 0.395263 Ba\n0.916691 0.678953 0.895263 Ba\n0.416691 0.821047 0.895263 Ba\n0.416691 0.321047 0.604737 Ba\n0.916691 0.178953 0.604737 Ba\n0.083309 0.321047 0.104737 Ba\n0.583309 0.178953 0.104737 Ba\n0.561658 0.586977 0.694752 Na\n0.438342 0.413023 0.305248 Na\n0.938342 0.586977 0.194752 Na\n0.438342 0.913023 0.194752 Na\n0.561658 0.086977 0.805248 Na\n0.061658 0.913023 0.694752 Na\n0.061658 0.413023 0.805248 Na\n0.938342 0.086977 0.305248 Na\n0.899372 0.081924 0.895946 Nd\n0.100628 0.918076 0.104054 Nd\n0.899372 0.581924 0.604054 Nd\n0.600628 0.081924 0.395946 Nd\n0.600628 0.581924 0.104054 Nd\n0.399372 0.918076 0.604054 Nd\n0.399372 0.418076 0.895946 Nd\n0.100628 0.418076 0.395946 Nd\n0.279419 0.106085 0.983114 Si\n0.720581 0.393915 0.483114 Si\n0.752894 0.852235 0.222853 Si\n0.220581 0.106085 0.483114 Si\n0.220581 0.606085 0.016886 Si\n0.779419 0.393915 0.983114 Si\n0.252894 0.647765 0.222853 Si\n0.247106 0.147765 0.777147 Si\n0.720581 0.893915 0.016886 Si\n0.747106 0.352235 0.777147 Si\n0.279419 0.606085 0.516886 Si\n0.752894 0.352235 0.277147 Si\n0.247106 0.647765 0.722853 Si\n0.252894 0.147765 0.277147 Si\n0.747106 0.852235 0.722853 Si\n0.779419 0.893915 0.516886 Si\n0.105164 0.599778 0.508669 O\n0.265298 0.300328 0.787485 O\n0.579968 0.891842 0.729602 O\n0.158134 0.989235 0.544517 O\n0.852951 0.400224 0.694354 O\n0.765298 0.699672 0.712515 O\n0.677327 0.422554 0.371474 O\n0.340293 0.745228 0.490085 O\n0.352951 0.599776 0.805646 O\n0.920032 0.891842 0.229602 O\n0.579968 0.391842 0.770398 O\n0.394836 0.099778 0.491331 O\n0.341866 0.489235 0.455483 O\n0.394836 0.599778 0.008669 O\n0.340293 0.245228 0.009915 O\n0.677327 0.922554 0.128526 O\n0.147049 0.599776 0.305646 O\n0.840293 0.254772 0.009915 O\n0.158134 0.489235 0.955483 O\n0.852951 0.900224 0.805646 O\n0.234702 0.800328 0.212515 O\n0.265298 0.800328 0.712515 O\n0.658134 0.510765 0.544517 O\n0.147049 0.099776 0.194354 O\n0.841866 0.510765 0.044517 O\n0.647049 0.900224 0.305646 O\n0.822673 0.422554 0.871474 O\n0.734702 0.699672 0.212515 O\n0.894836 0.900222 0.008669 O\n0.177327 0.077446 0.371474 O\n0.105164 0.099778 0.991331 O\n0.159707 0.245228 0.509915 O\n0.605164 0.400222 0.991331 O\n0.322673 0.077446 0.871474 O\n0.079968 0.608158 0.729602 O\n0.765298 0.199672 0.787485 O\n0.734702 0.199672 0.287485 O\n0.159707 0.745228 0.990085 O\n0.658134 0.010765 0.955483 O\n0.322673 0.577446 0.628526 O\n0.079968 0.108158 0.770398 O\n0.234702 0.300328 0.287485 O\n0.647049 0.400224 0.194354 O\n0.659707 0.754772 0.990085 O\n0.352951 0.099776 0.694354 O\n0.659707 0.254772 0.509915 O\n0.341866 0.989235 0.044517 O\n0.894836 0.400222 0.491331 O\n0.920032 0.391842 0.270398 O\n0.420032 0.608158 0.229602 O\n0.177327 0.577446 0.128526 O\n0.605164 0.900222 0.508669 O\n0.822673 0.922554 0.628526 O\n0.841866 0.010765 0.455483 O\n0.420032 0.108158 0.270398 O\n0.840293 0.754772 0.490085 O\n",
"nsites": 96,
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],
"chemical_system": "Ba-Na-Nd-O-Si",
"density": 4.352742308597087,
"density_atomic": 0.06654049263303925,
"volume": 1442.7305269503408,
"volume_molar": 9.05033990837909,
"formula_full": "Ba8 Na8 Nd8 Si16 O56",
"formula_reduced": "BaNaNdSi2O7",
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"energy": -749.73741921,
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"updated_at": "2021-11-28T01:38:02.008000Z",
"spacegroup": 61
},
{
"id": "mp-40668",
"created_at": "2022-09-04T14:47:26.804626Z",
"structure_string": "Na4 Co4 P8 H4 O28\n1.0\n-0.058856 -0.038433 6.683660\n5.969222 6.508170 3.223857\n-6.130439 6.635299 -1.814744\nNa Co P H O\n4 4 8 4 28\ndirect\n0.752538 0.177734 0.944440 Na\n0.752542 0.679565 0.443374 Na\n0.246874 0.819837 0.056983 Na\n0.248143 0.319990 0.556203 Na\n0.111069 0.965484 0.681741 Co\n0.888770 0.034569 0.320295 Co\n0.108094 0.465273 0.178628 Co\n0.887405 0.534648 0.819383 Co\n0.217677 0.199496 0.946038 P\n0.217346 0.699334 0.445767 P\n0.782605 0.801389 0.053310 P\n0.783951 0.300545 0.554092 P\n0.637363 0.393554 0.226684 P\n0.637870 0.893530 0.726210 P\n0.362062 0.606375 0.773309 P\n0.363948 0.105572 0.273672 P\n0.309071 0.373932 0.825008 H\n0.310540 0.872521 0.325769 H\n0.688047 0.631182 0.172838 H\n0.689638 0.130340 0.674035 H\n0.377082 0.115026 0.098918 O\n0.376826 0.615201 0.599178 O\n0.621756 0.884550 0.900624 O\n0.624086 0.384316 0.401604 O\n0.110590 0.589306 0.375411 O\n0.109613 0.090099 0.875884 O\n0.889946 0.410711 0.624554 O\n0.887960 0.912128 0.123264 O\n0.756737 0.234452 0.188764 O\n0.757882 0.734223 0.688893 O\n0.241246 0.765014 0.811214 O\n0.245629 0.264151 0.311914 O\n0.049923 0.346805 0.981799 O\n0.050186 0.846278 0.481233 O\n0.950133 0.654907 0.018156 O\n0.951605 0.153485 0.519226 O\n0.404847 0.469578 0.145513 O\n0.406317 0.969180 0.643342 O\n0.593189 0.530760 0.857173 O\n0.595735 0.028452 0.356188 O\n0.369360 0.237231 0.856430 O\n0.370158 0.736627 0.356582 O\n0.630720 0.762832 0.143546 O\n0.631646 0.262200 0.643929 O\n0.777627 0.496165 0.217118 O\n0.779017 0.995779 0.718420 O\n0.221550 0.503123 0.781533 O\n0.223081 0.002552 0.281811 O\n",
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"formula_full": "Na4 Co4 P8 H4 O28",
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"spacegroup": 2
},
{
"id": "mp-1211605",
"created_at": "2022-09-04T14:46:28.192080Z",
"structure_string": "K4 Rb4 Mn4 V8 O28\n1.0\n8.700949 0.000000 0.000000\n0.000000 8.700949 0.000000\n0.000000 0.000000 11.785426\nK Rb Mn V O\n4 4 4 8 28\ndirect\n0.180911 0.819089 0.000000 K\n0.819089 0.180911 0.000000 K\n0.680911 0.680911 0.500000 K\n0.319089 0.319089 0.500000 K\n0.353256 0.353256 0.000000 Rb\n0.646744 0.646744 0.000000 Rb\n0.146744 0.853256 0.500000 Rb\n0.853256 0.146744 0.500000 Rb\n0.000000 0.500000 0.250000 Mn\n0.000000 0.500000 0.750000 Mn\n0.500000 0.000000 0.250000 Mn\n0.500000 0.000000 0.750000 Mn\n0.139944 0.139944 0.211602 V\n0.860056 0.860056 0.788398 V\n0.860056 0.860056 0.211602 V\n0.360056 0.639944 0.711602 V\n0.360056 0.639944 0.288398 V\n0.139944 0.139944 0.788398 V\n0.639944 0.360056 0.288398 V\n0.639944 0.360056 0.711602 V\n0.000000 0.000000 0.156711 O\n0.000000 0.000000 0.843289 O\n0.500000 0.500000 0.656711 O\n0.500000 0.500000 0.343289 O\n0.087127 0.318588 0.157467 O\n0.912873 0.681412 0.842533 O\n0.912873 0.681412 0.157467 O\n0.181412 0.587127 0.657467 O\n0.412873 0.818588 0.342533 O\n0.087127 0.318588 0.842533 O\n0.818588 0.412873 0.342533 O\n0.587127 0.181412 0.657467 O\n0.818588 0.412873 0.657467 O\n0.587127 0.181412 0.342533 O\n0.181412 0.587127 0.342533 O\n0.412873 0.818588 0.657467 O\n0.318588 0.087127 0.842533 O\n0.681412 0.912873 0.157467 O\n0.681412 0.912873 0.842533 O\n0.318588 0.087127 0.157467 O\n0.142235 0.142235 0.354320 O\n0.857765 0.857765 0.645680 O\n0.857765 0.857765 0.354320 O\n0.357765 0.642235 0.854320 O\n0.357765 0.642235 0.145680 O\n0.142235 0.142235 0.645680 O\n0.642235 0.357765 0.145680 O\n0.642235 0.357765 0.854320 O\n",
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{
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