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{
"id": "jvasp-34700",
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"updated_at": "2022-09-04T14:38:12.174167Z",
"structure_string": "Na8 Pt4 O12\n1.0\n5.469389 -0.001368 -0.463668\n-2.793728 4.702054 -0.463668\n-0.021160 -0.037173 10.706085\nNa Pt O\n8 4 12\ndirect\n0.084707 0.915292 0.750000 Na\n0.159231 0.318739 -0.000085 Na\n0.915292 0.084707 0.250000 Na\n0.681260 0.840768 0.500085 Na\n0.840768 0.681260 0.000085 Na\n0.500000 -0.000000 -0.000000 Na\n0.318739 0.159232 0.499915 Na\n-0.000000 0.500000 0.500000 Na\n0.750530 0.249470 0.750000 Pt\n0.417463 0.582537 0.750000 Pt\n0.249469 0.750530 0.250000 Pt\n0.582536 0.417463 0.250000 Pt\n0.048979 0.240178 0.645026 O\n0.311870 0.480275 0.355023 O\n0.590787 0.119525 0.355142 O\n0.480275 0.311870 0.855023 O\n0.688130 0.519724 0.644977 O\n0.119525 0.590787 0.855142 O\n0.880474 0.409213 0.144858 O\n0.759822 0.951020 0.854975 O\n0.409213 0.880474 0.644858 O\n0.951020 0.759822 0.354974 O\n0.240177 0.048979 0.145025 O\n0.519724 0.688129 0.144977 O\n",
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{
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"structure_string": "Rb2 C2 S2 O6 F6\n1.0\n5.032536 0.000000 -1.186590\n0.000000 5.905411 0.000000\n-0.058000 0.000000 9.270478\nRb C S O F\n2 2 2 6 6\ndirect\n0.038607 0.830646 0.158571 Rb\n-0.038607 0.330646 0.841429 Rb\n0.368725 0.951703 0.627786 C\n0.631276 0.451703 0.372214 C\n0.593632 0.313510 0.188294 S\n0.406369 0.813510 0.811706 S\n0.480190 0.582752 0.785421 O\n0.519811 0.082752 0.214579 O\n0.387627 0.451298 0.094761 O\n0.143613 0.837015 0.842638 O\n0.856388 0.337015 0.157362 O\n0.612373 0.951298 0.905239 O\n0.396695 0.450545 0.413218 F\n0.817166 0.348697 0.479872 F\n0.603306 0.950545 0.586782 F\n0.293871 0.171232 0.635795 F\n0.706130 0.671232 0.364205 F\n0.182835 0.848697 0.520128 F\n",
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"updated_at": "2022-09-04T14:35:57.224426Z",
"structure_string": "Li8 Mn4 F16\n1.0\n2.941253 0.000000 0.000000\n-0.000000 9.234757 0.000000\n0.000000 0.000000 10.129333\nLi Mn F\n8 4 16\ndirect\n0.749999 0.079773 0.391880 Li\n0.749999 0.059665 0.880630 Li\n0.250000 0.440335 0.380630 Li\n0.250000 0.420227 0.891880 Li\n0.749999 0.579773 0.108119 Li\n0.749999 0.559665 0.619370 Li\n0.250000 0.940336 0.119370 Li\n0.250000 0.920228 0.608119 Li\n0.250000 0.747846 0.345112 Mn\n0.749999 0.752154 0.845112 Mn\n0.250000 0.247846 0.154888 Mn\n0.749999 0.252154 0.654888 Mn\n0.749999 0.876726 0.456475 F\n0.749999 0.803039 0.188819 F\n0.250000 0.696962 0.688818 F\n0.250000 0.623274 0.956475 F\n0.749999 0.600486 0.435260 F\n0.250000 0.553407 0.222290 F\n0.749999 0.446593 0.777710 F\n0.749999 0.100486 0.064740 F\n0.749999 0.376726 0.043525 F\n0.749999 0.303038 0.311181 F\n0.250000 0.196962 0.811181 F\n0.250000 0.123274 0.543525 F\n0.250000 0.899515 0.935259 F\n0.250000 0.053407 0.277710 F\n0.250000 0.399515 0.564740 F\n0.749999 0.946594 0.722290 F\n",
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{
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"structure_string": "K2 In2 Ge4 O12\n1.0\n5.591444 0.005406 1.081730\n1.260740 6.948417 0.593169\n0.011188 0.023849 7.086685\nK In Ge O\n2 2 4 12\ndirect\n0.250000 0.311499 0.688502 K\n0.749999 0.688502 0.311499 K\n0.250000 0.896784 0.103217 In\n0.750000 0.103218 0.896784 In\n0.786735 0.195632 0.375272 Ge\n0.213265 0.804370 0.624729 Ge\n0.713264 0.624729 0.804370 Ge\n0.286735 0.375272 0.195631 Ge\n0.131090 0.963076 0.817668 O\n0.368909 0.182333 0.036925 O\n0.978685 0.665470 0.628666 O\n0.792380 0.395029 0.909877 O\n0.707619 0.090124 0.604972 O\n0.207619 0.604972 0.090124 O\n0.292381 0.909877 0.395029 O\n0.478686 0.628666 0.665469 O\n0.021314 0.334531 0.371335 O\n0.521314 0.371335 0.334532 O\n0.631090 0.817668 0.963076 O\n0.868909 0.036926 0.182333 O\n",
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{
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"created_at": "2022-09-04T14:38:08.322574Z",
"updated_at": "2022-09-04T14:38:08.322599Z",
"structure_string": "Li4 Sc2 P2 C2 O14\n1.0\n0.000000 4.804979 0.090515\n6.528101 0.000000 0.000000\n0.000000 -0.291243 -8.777435\nLi Sc P C O\n4 2 2 2 14\ndirect\n0.789881 0.000680 0.199651 Li\n0.789881 0.499319 0.199651 Li\n0.210120 0.500680 0.800350 Li\n0.210120 -0.000680 0.800350 Li\n0.233850 0.250000 0.359077 Sc\n0.766151 0.750000 0.640924 Sc\n0.280294 0.750000 0.408590 P\n0.719707 0.250000 0.591411 P\n0.261086 0.250000 0.062355 C\n0.738915 0.750000 0.937646 C\n0.525027 0.750000 0.837641 O\n0.832970 0.058897 0.675688 O\n0.832970 0.441103 0.675688 O\n0.197653 0.750000 0.578209 O\n0.394883 0.250000 0.583486 O\n0.605118 0.750000 0.416515 O\n0.018670 0.250000 0.122885 O\n0.167031 0.558897 0.324313 O\n0.167031 0.941103 0.324313 O\n0.474974 0.250000 0.162361 O\n0.981331 0.750000 0.877116 O\n0.709666 0.750000 0.080220 O\n0.802348 0.250000 0.421792 O\n0.290335 0.250000 0.919781 O\n",
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{
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"created_at": "2022-09-04T14:36:50.277702Z",
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"structure_string": "K2 In2 Ge4 O12\n1.0\n5.591488 0.005336 1.081663\n1.260616 6.948563 0.593370\n0.011077 0.024062 7.086823\nK In Ge O\n2 2 4 12\ndirect\n0.250001 0.311515 0.688484 K\n0.750001 0.688485 0.311515 K\n0.250001 0.896778 0.103222 In\n0.750001 0.103222 0.896777 In\n0.786726 0.195600 0.375260 Ge\n0.213276 0.804400 0.624739 Ge\n0.713276 0.624739 0.804399 Ge\n0.286726 0.375261 0.195600 Ge\n0.131104 0.963094 0.817666 O\n0.368898 0.182334 0.036906 O\n0.978715 0.665462 0.628722 O\n0.792338 0.395027 0.909909 O\n0.707663 0.090090 0.604973 O\n0.207663 0.604973 0.090090 O\n0.292338 0.909910 0.395026 O\n0.478715 0.628723 0.665461 O\n0.021286 0.334538 0.371276 O\n0.521287 0.371277 0.334538 O\n0.631104 0.817666 0.963093 O\n0.868898 0.036906 0.182333 O\n",
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"created_at": "2022-09-04T14:36:08.204696Z",
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"structure_string": "K2 Sn1 Hg1 Te4\n1.0\n6.871806 0.030108 -1.908632\n-3.963719 5.613515 -1.908632\n-0.015514 -0.030108 7.131924\nK Sn Hg Te\n2 1 1 4\ndirect\n0.500001 -0.000000 0.500000 K\n-0.000000 0.499999 0.500000 K\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Hg\n0.581411 0.942462 0.000000 Te\n0.942463 0.581411 0.000000 Te\n0.057538 0.057537 0.638949 Te\n0.418589 0.418588 0.361051 Te\n",
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"structure_string": "H8 C15 S2 O1\n1.0\n3.748039 -0.029212 0.031007\n0.018411 5.601699 0.423755\n0.019501 -0.183207 13.092749\nH C S O\n8 15 2 1\ndirect\n0.674022 0.123406 0.861556 H\n0.799461 0.956739 0.197040 H\n0.852866 0.206211 0.334838 H\n0.667414 0.882574 0.007313 H\n0.881981 0.153643 0.531827 H\n0.336120 0.857683 0.656960 H\n0.217196 0.826205 0.843146 H\n0.818578 0.159022 0.679838 H\n0.680619 0.305441 0.713460 C\n0.600342 0.283985 0.816395 C\n0.579992 0.509212 0.652165 C\n0.430085 0.469079 0.865095 C\n0.418333 0.697068 0.701672 C\n0.349805 0.679750 0.807272 C\n0.320264 0.404978 0.973215 C\n0.418580 0.541674 0.059174 C\n0.632964 0.502848 0.541623 C\n0.546744 0.613225 0.241221 C\n0.772773 0.312144 0.492346 C\n0.757551 0.339155 0.385359 C\n0.653994 0.801583 0.173889 C\n0.587014 0.759218 0.070534 C\n0.613959 0.554382 0.348953 C\n0.492493 0.722732 0.451006 S\n0.347568 0.389551 0.176802 S\n0.162292 0.209682 0.990858 O\n",
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"structure_string": "Sr4 Cu2 B4 O12\n1.0\n5.745845 0.035527 0.000000\n-2.720119 5.370853 0.000000\n0.000000 0.000000 8.890350\nSr Cu B O\n4 2 4 12\ndirect\n0.672647 0.337985 0.895726 Sr\n0.327352 0.662015 0.104274 Sr\n0.672647 0.837984 0.604274 Sr\n0.327352 0.162016 0.395726 Sr\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.801141 0.160790 0.247982 B\n0.198858 0.339210 0.747982 B\n0.801141 0.660790 0.252018 B\n0.198858 0.839210 0.752018 B\n0.413411 0.883549 0.836564 O\n0.586588 0.116451 0.163436 O\n0.586588 0.616451 0.336564 O\n0.035115 0.188009 0.186832 O\n0.791664 0.678934 0.094292 O\n0.791664 0.178934 0.405708 O\n0.208335 0.321066 0.905708 O\n0.964884 0.811992 0.813168 O\n0.035115 0.688008 0.313168 O\n0.964884 0.311992 0.686832 O\n0.413411 0.383549 0.663436 O\n0.208335 0.821066 0.594292 O\n",
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"created_at": "2022-09-04T14:37:56.684047Z",
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"structure_string": "Li4 Cr4 O14\n1.0\n6.427631 0.022465 -0.054203\n0.732085 6.339803 -0.146052\n2.720132 0.360078 6.726279\nLi Cr O\n4 4 14\ndirect\n0.085222 0.543601 0.338419 Li\n0.758305 0.841941 0.204231 Li\n0.578947 0.594529 0.902176 Li\n0.051998 0.238490 0.649098 Li\n0.211415 0.031376 0.209477 Cr\n0.612425 0.370688 0.308274 Cr\n0.088135 0.700776 0.778394 Cr\n0.523144 0.141975 0.744243 Cr\n0.291460 0.608290 0.859763 O\n0.288344 0.138875 0.959950 O\n0.638943 0.906945 0.694135 O\n0.746124 0.550395 0.354909 O\n0.053198 0.838996 0.242572 O\n0.455833 0.248229 0.543494 O\n0.442882 0.476085 0.198121 O\n0.126379 0.944422 0.693346 O\n0.788164 0.191245 0.169989 O\n0.703434 0.282054 0.774035 O\n0.084217 0.217296 0.367198 O\n0.440864 0.936658 0.239580 O\n0.087611 0.545510 0.602905 O\n0.835502 0.696868 0.960349 O\n",
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"created_at": "2022-09-04T14:35:59.424841Z",
"updated_at": "2022-09-04T14:35:59.424877Z",
"structure_string": "Sr4 Cu2 B4 O12\n1.0\n0.000000 5.746031 -0.036917\n8.890636 0.000000 0.000000\n0.000000 -2.720921 -5.370465\nSr Cu B O\n4 2 4 12\ndirect\n0.327244 0.895713 0.662016 Sr\n0.672756 0.395713 0.837984 Sr\n0.672756 0.104288 0.337984 Sr\n0.327244 0.604288 0.162016 Sr\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.800982 0.747979 0.660791 B\n0.199018 0.247978 0.839208 B\n0.199018 0.252022 0.339209 B\n0.800982 0.752022 0.160791 B\n0.413617 0.163485 0.883557 O\n0.586383 0.663485 0.616442 O\n0.034919 0.686779 0.688038 O\n0.965081 0.186779 0.811961 O\n0.965081 0.313221 0.311961 O\n0.791591 0.594300 0.178955 O\n0.791591 0.905701 0.678954 O\n0.208409 0.405701 0.821045 O\n0.208409 0.094299 0.321045 O\n0.413617 0.336515 0.383558 O\n0.034919 0.813222 0.188039 O\n0.586383 0.836515 0.116442 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"B",
"O"
],
"chemical_system": "B-Cu-O-Sr",
"density": 4.300293473361257,
"density_atomic": 0.07992794105887654,
"volume": 275.2479259261083,
"volume_molar": 7.534462517386716,
"formula_full": "Sr4 Cu2 B4 O12",
"formula_reduced": "Sr2Cu(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.1687408396969694,
"spacegroup": 14
}
]
}