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{
"id": "mp-558636",
"created_at": "2022-09-04T14:48:22.279497Z",
"structure_string": "Ca2 Al4 O8\n1.0\n3.807164 0.000000 0.000000\n0.000000 5.611053 0.000000\n0.000000 1.372039 6.978744\nCa Al O\n2 4 8\ndirect\n0.750000 0.731693 0.571991 Ca\n0.250000 0.268307 0.428009 Ca\n0.750000 0.847272 0.129009 Al\n0.250000 0.152728 0.870991 Al\n0.750000 0.344943 0.112448 Al\n0.250000 0.655057 0.887552 Al\n0.250000 0.941408 0.692611 O\n0.250000 0.858745 0.071163 O\n0.250000 0.455692 0.696729 O\n0.750000 0.642696 0.925505 O\n0.750000 0.544308 0.303271 O\n0.750000 0.141255 0.928837 O\n0.250000 0.357304 0.074495 O\n0.750000 0.058592 0.307389 O\n",
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{
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"structure_string": "Rb2 Ga6 P12 O40\n1.0\n5.076514 -6.638100 0.000000\n5.076514 6.638100 0.000000\n0.000000 0.000000 12.219339\nRb Ga P O\n2 6 12 40\ndirect\n0.473623 0.473623 0.000000 Rb\n0.526377 0.526377 0.500000 Rb\n0.706281 0.293720 0.750000 Ga\n0.864525 0.864525 0.000000 Ga\n0.293719 0.706280 0.250000 Ga\n0.243695 0.756305 0.750000 Ga\n0.756305 0.243695 0.250000 Ga\n0.135475 0.135475 0.500000 Ga\n0.149847 0.741127 0.487867 P\n0.697030 0.825643 0.223288 P\n0.093875 0.367379 0.817030 P\n0.906125 0.632621 0.317030 P\n0.174357 0.302970 0.276712 P\n0.632621 0.906125 0.682970 P\n0.850153 0.258873 0.987867 P\n0.302970 0.174357 0.723288 P\n0.258873 0.850153 0.012133 P\n0.825643 0.697030 0.776712 P\n0.367379 0.093875 0.182970 P\n0.741127 0.149847 0.512133 P\n0.949594 0.334066 0.739691 O\n0.749428 0.737616 0.886486 O\n0.010345 0.730992 0.790559 O\n0.210365 0.172238 0.186254 O\n0.768001 0.476069 0.301480 O\n0.172238 0.210365 0.813746 O\n0.034787 0.362357 0.942592 O\n0.637643 0.965213 0.557408 O\n0.678652 0.161367 0.397352 O\n0.728726 0.531077 0.732833 O\n0.723820 0.304332 0.912022 O\n0.922838 0.146300 0.521810 O\n0.362357 0.034787 0.057408 O\n0.523931 0.231999 0.198520 O\n0.146300 0.922838 0.478190 O\n0.531077 0.728726 0.267167 O\n0.853700 0.077162 0.978190 O\n0.269008 0.989655 0.709441 O\n0.321348 0.838633 0.897352 O\n0.077162 0.853700 0.021810 O\n0.250572 0.262384 0.386486 O\n0.695668 0.276180 0.587978 O\n0.838633 0.321348 0.102648 O\n0.827762 0.789635 0.313746 O\n0.050406 0.665934 0.239691 O\n0.730992 0.010345 0.209441 O\n0.231999 0.523931 0.801480 O\n0.262384 0.250572 0.613514 O\n0.304332 0.723820 0.087978 O\n0.334066 0.949594 0.260309 O\n0.476069 0.768001 0.698520 O\n0.789635 0.827762 0.686254 O\n0.271274 0.468923 0.232833 O\n0.161367 0.678652 0.602648 O\n0.276180 0.695668 0.412022 O\n0.665934 0.050406 0.760309 O\n0.989655 0.269008 0.290559 O\n0.965213 0.637643 0.442592 O\n0.468923 0.271274 0.767167 O\n0.737616 0.749428 0.113514 O\n",
"nsites": 60,
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"elements": [
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"P",
"O"
],
"chemical_system": "Ga-O-P-Rb",
"density": 3.228015707775892,
"density_atomic": 0.07285580519989769,
"volume": 823.5445320434707,
"volume_molar": 8.265835156823519,
"formula_full": "Rb2 Ga6 P12 O40",
"formula_reduced": "RbGa3(P3O10)2",
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"energy": -439.27914382,
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"updated_at": "2021-11-28T01:37:26.649000Z",
"spacegroup": 20
},
{
"id": "mp-1096614",
"created_at": "2022-09-04T14:41:48.478990Z",
"structure_string": "Ta2 Re1 Tc1\n1.0\n-4.600181 5.564384 7.928266\n4.600181 -5.564384 7.928266\n4.600181 5.564384 -7.928266\nTa Re Tc\n2 1 1\ndirect\n0.000000 0.246820 0.246820 Ta\n0.000000 0.753180 0.753180 Ta\n0.000000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Tc\n",
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"elements": [
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"Re",
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"formula_full": "Ta2 Re1 Tc1",
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"formula_anonymous": "ABC2",
"energy": -27.84037127,
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"updated_at": "2021-11-28T01:35:30.432000Z",
"spacegroup": 71
},
{
"id": "mp-772206",
"created_at": "2022-09-04T14:39:13.637500Z",
"structure_string": "Hg4 W4 O14\n1.0\n7.279047 0.257891 0.029058\n3.163016 6.700550 0.050135\n3.450230 2.480612 7.309760\nHg W O\n4 4 14\ndirect\n0.174957 0.321478 0.373708 Hg\n0.372588 0.176303 0.621163 Hg\n0.627412 0.823697 0.378837 Hg\n0.825043 0.678522 0.626292 Hg\n0.325916 0.858539 0.117783 W\n0.164710 0.646795 0.874666 W\n0.835290 0.353205 0.125334 W\n0.674084 0.141461 0.882217 W\n0.102609 0.115567 0.051271 O\n0.025859 0.452821 0.154424 O\n0.465218 0.002165 0.161775 O\n0.180002 0.755173 0.345019 O\n0.710828 0.281587 0.007670 O\n0.238029 0.810818 0.645982 O\n0.597156 0.605391 0.143110 O\n0.402844 0.394609 0.856890 O\n0.761971 0.189182 0.354018 O\n0.289172 0.718413 0.992330 O\n0.819998 0.244827 0.654981 O\n0.534782 0.997835 0.838225 O\n0.974141 0.547179 0.845576 O\n0.897391 0.884433 0.948729 O\n",
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"density": 8.376056721184753,
"density_atomic": 0.06299098202766593,
"volume": 349.25634260373175,
"volume_molar": 9.560322074920263,
"formula_full": "Hg4 W4 O14",
"formula_reduced": "Hg2W2O7",
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{
"id": "mp-768867",
"created_at": "2022-09-04T14:39:19.492951Z",
"structure_string": "Na4 Sn2 C2 S2 O14\n1.0\n7.106612 0.000000 0.000000\n0.000000 5.476595 0.000000\n0.000000 0.436907 9.369289\nNa Sn C S O\n4 2 2 2 14\ndirect\n0.495937 0.234955 0.789955 Na\n0.004063 0.234955 0.789955 Na\n0.504063 0.765045 0.210045 Na\n0.995937 0.765045 0.210045 Na\n0.750000 0.766553 0.625969 Sn\n0.250000 0.233447 0.374031 Sn\n0.750000 0.736831 0.917336 C\n0.250000 0.263169 0.082664 C\n0.250000 0.731934 0.606479 S\n0.750000 0.268066 0.393521 S\n0.250000 0.266144 0.948118 O\n0.750000 0.945705 0.838510 O\n0.750000 0.536602 0.843694 O\n0.081217 0.859399 0.663060 O\n0.418783 0.859399 0.663060 O\n0.750000 0.245168 0.554800 O\n0.250000 0.470331 0.653386 O\n0.750000 0.529669 0.346614 O\n0.250000 0.754832 0.445200 O\n0.581217 0.140601 0.336940 O\n0.918783 0.140601 0.336940 O\n0.250000 0.463398 0.156306 O\n0.250000 0.054295 0.161490 O\n0.750000 0.733856 0.051882 O\n",
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"density_atomic": 0.06581598359817416,
"volume": 364.6530627959163,
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"formula_full": "Na4 Sn2 C2 S2 O14",
"formula_reduced": "Na2SnCSO7",
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{
"id": "mp-1206808",
"created_at": "2022-09-04T14:41:46.876668Z",
"structure_string": "Cs2 Li1 Al1 F6\n1.0\n3.148948 -5.454138 0.000000\n3.148948 5.454138 0.000000\n0.000000 0.000000 5.103297\nCs Li Al F\n2 1 1 6\ndirect\n0.333333 0.666667 0.228655 Cs\n0.666667 0.333333 0.771345 Cs\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Al\n0.865846 0.134154 0.281880 F\n0.134154 0.865846 0.718120 F\n0.865846 0.731691 0.281880 F\n0.134154 0.268309 0.718120 F\n0.268309 0.134154 0.281880 F\n0.731691 0.865846 0.718120 F\n",
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"formula_full": "Cs2 Li1 Al1 F6",
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{
"id": "mp-1212900",
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"structure_string": "Cu4 Pd6 Se8\n1.0\n9.993199 0.000000 0.000000\n0.000000 5.721829 0.000000\n0.000000 2.711284 5.688487\nCu Pd Se\n4 6 8\ndirect\n0.192925 0.382339 0.983577 Cu\n0.807075 0.617661 0.016423 Cu\n0.692925 0.617661 0.516423 Cu\n0.307075 0.382339 0.483577 Cu\n0.128431 0.739711 0.500949 Pd\n0.871569 0.260289 0.499051 Pd\n0.628431 0.260289 0.999051 Pd\n0.371569 0.739711 0.000949 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.187142 0.986656 0.734389 Se\n0.812858 0.013344 0.265611 Se\n0.687142 0.013344 0.765611 Se\n0.312858 0.986656 0.234389 Se\n0.444840 0.529750 0.739847 Se\n0.555160 0.470250 0.260153 Se\n0.944840 0.470250 0.760153 Se\n0.055160 0.529750 0.239847 Se\n",
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{
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"structure_string": "Dy14 Pb3 S24\n1.0\n4.194534 5.980365 0.000000\n-4.194534 5.980365 0.000000\n0.000000 5.944141 17.909242\nDy Pb S\n14 3 24\ndirect\n0.790376 0.292552 0.803197 Dy\n0.814115 0.828286 0.962699 Dy\n0.133413 0.618578 0.121355 Dy\n0.381422 0.866587 0.878645 Dy\n0.458659 0.962153 0.460522 Dy\n0.164258 0.172269 0.286624 Dy\n0.171714 0.185885 0.037301 Dy\n0.707448 0.209624 0.196803 Dy\n0.204632 0.457259 0.837524 Dy\n0.496267 0.491989 0.629431 Dy\n0.508011 0.503733 0.370569 Dy\n0.037847 0.541341 0.539478 Dy\n0.542741 0.795368 0.162476 Dy\n0.827731 0.835742 0.713376 Dy\n0.958565 0.714081 0.331411 Pb\n0.285919 0.041435 0.668589 Pb\n0.876819 0.123181 0.500000 Pb\n0.042495 0.160725 0.914924 S\n0.517371 0.163250 0.917401 S\n0.374285 0.500919 0.244150 S\n0.416555 0.802891 0.037776 S\n0.858227 0.497783 0.245425 S\n0.836750 0.482629 0.082599 S\n0.767276 0.622581 0.865997 S\n0.037761 0.904331 0.803517 S\n0.693631 0.815952 0.588934 S\n0.197109 0.583445 0.962224 S\n0.749615 0.130001 0.363599 S\n0.196301 0.815424 0.583114 S\n0.184576 0.803699 0.416886 S\n0.095669 0.962239 0.196483 S\n0.377419 0.232724 0.134003 S\n0.839275 0.957505 0.085076 S\n0.536141 0.913361 0.293271 S\n0.086639 0.463859 0.706729 S\n0.502217 0.141773 0.754575 S\n0.419132 0.299980 0.532481 S\n0.700020 0.580868 0.467519 S\n0.184048 0.306369 0.411066 S\n0.869999 0.250385 0.636401 S\n0.499081 0.625715 0.755850 S\n",
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{
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"formula_full": "Al4 H24 Se6 O30",
"formula_reduced": "Al2H12(SeO5)3",
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"updated_at": "2021-11-28T01:35:27.517000Z",
"spacegroup": 159
},
{
"id": "mp-1205951",
"created_at": "2022-09-04T14:46:26.465944Z",
"structure_string": "Tb3 Mg3 In3\n1.0\n3.782336 -6.551199 0.000000\n3.782336 6.551199 0.000000\n0.000000 0.000000 4.678369\nTb Mg In\n3 3 3\ndirect\n0.569742 0.000000 0.000000 Tb\n0.000000 0.569742 0.000000 Tb\n0.430258 0.430258 0.000000 Tb\n0.242948 0.000000 0.500000 Mg\n0.000000 0.242948 0.500000 Mg\n0.757052 0.757052 0.500000 Mg\n0.333333 0.666667 0.500000 In\n0.666667 0.333333 0.500000 In\n0.000000 0.000000 0.000000 In\n",
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"formula_full": "Tb3 Mg3 In3",
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{
"id": "mp-707729",
"created_at": "2022-09-04T14:46:42.389962Z",
"structure_string": "Ba2 H12 C4 S4 N4 O6\n1.0\n2.265345 8.178837 0.000000\n-2.265345 8.178837 0.000000\n0.000000 3.375900 13.143808\nBa H C S N O\n2 12 4 4 4 6\ndirect\n0.121038 0.121038 0.728428 Ba\n0.878962 0.878962 0.271572 Ba\n0.792760 0.134808 0.617554 H\n0.134808 0.792760 0.617554 H\n0.207240 0.865192 0.382446 H\n0.865192 0.207240 0.382446 H\n0.939979 0.281629 0.973613 H\n0.281629 0.939979 0.973613 H\n0.060021 0.718371 0.026387 H\n0.718371 0.060021 0.026387 H\n0.768468 0.768468 0.744311 H\n0.231532 0.231532 0.255689 H\n0.728904 0.728904 0.860741 H\n0.271096 0.271096 0.139259 H\n0.341309 0.341309 0.504145 C\n0.658691 0.658691 0.495855 C\n0.435279 0.435279 0.851426 C\n0.564721 0.564721 0.148574 C\n0.345008 0.345008 0.623566 S\n0.654992 0.654992 0.376434 S\n0.336623 0.336623 0.916266 S\n0.663377 0.663377 0.083734 S\n0.339018 0.339018 0.417221 N\n0.660982 0.660982 0.582779 N\n0.507184 0.507184 0.804537 N\n0.492816 0.492816 0.195463 N\n0.999158 0.999158 0.623325 O\n0.000842 0.000842 0.376675 O\n0.099731 0.099731 0.934489 O\n0.900269 0.900269 0.065511 O\n0.714271 0.714271 0.795025 O\n0.285729 0.285729 0.204975 O\n",
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{
"id": "mp-1103982",
"created_at": "2022-09-04T14:45:54.568368Z",
"structure_string": "Lu4 Cd2 Se8\n1.0\n0.000000 5.821453 5.821453\n5.821453 0.000000 5.821453\n5.821453 5.821453 0.000000\nLu Cd Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Lu\n0.625000 0.125000 0.625000 Lu\n0.625000 0.625000 0.125000 Lu\n0.625000 0.625000 0.625000 Lu\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.850715 0.383095 0.383095 Se\n0.383095 0.850715 0.383095 Se\n0.383095 0.383095 0.850715 Se\n0.383095 0.383095 0.383095 Se\n0.399285 0.866905 0.866905 Se\n0.866905 0.399285 0.866905 Se\n0.866905 0.866905 0.399285 Se\n0.866905 0.866905 0.866905 Se\n",
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"volume": 394.57010931275346,
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"formula_full": "Lu4 Cd2 Se8",
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]
}