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{
"id": "jvasp-117009",
"created_at": "2022-09-04T14:38:48.034801Z",
"updated_at": "2022-09-04T14:38:48.034828Z",
"structure_string": "Na6 Zr2 Si4 O17\n1.0\n5.352367 0.030409 0.059377\n2.515399 4.724567 0.059377\n-0.058333 -0.035254 14.044758\nNa Zr Si O\n6 2 4 17\ndirect\n0.176911 0.176911 0.111254 Na\n0.823090 0.823091 0.888746 Na\n0.500720 0.500721 0.244004 Na\n0.499281 0.499282 0.755997 Na\n0.817187 0.817188 0.385415 Na\n0.182813 0.182814 0.614585 Na\n0.500000 0.500001 0.000000 Zr\n0.500000 0.500001 0.500000 Zr\n0.153666 0.153667 0.877374 Si\n0.846334 0.846335 0.122627 Si\n0.836952 0.836953 0.629519 Si\n0.163049 0.163049 0.370481 Si\n0.295472 0.295472 0.449083 O\n0.284825 0.284826 0.956221 O\n0.715175 0.715176 0.043779 O\n0.679648 0.188798 0.616778 O\n0.188797 0.679649 0.616778 O\n0.320353 0.811204 0.383222 O\n0.811203 0.320353 0.383222 O\n0.711085 0.190430 0.105578 O\n0.235367 0.235367 0.264080 O\n0.809571 0.288917 0.894423 O\n0.288916 0.809572 0.894423 O\n0.190430 0.711085 0.105578 O\n0.704529 0.704530 0.550917 O\n0.225249 0.225250 0.770032 O\n0.774751 0.774752 0.229969 O\n0.764633 0.764635 0.735920 O\n0.000000 0.000000 0.500000 O\n",
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{
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"structure_string": "Na2 Cd2 Rh8 O16\n1.0\n3.087859 -0.000000 0.000000\n0.000000 9.101029 0.065857\n-0.000000 -0.013475 10.890796\nNa Cd Rh O\n2 2 8 16\ndirect\n0.250000 0.734946 0.842160 Na\n0.750000 0.265055 0.157841 Na\n0.250000 0.236507 0.660922 Cd\n0.750000 0.763494 0.339079 Cd\n0.750000 0.410426 0.901557 Rh\n0.750000 0.908213 0.601326 Rh\n0.250000 0.091788 0.398674 Rh\n0.250000 0.589575 0.098444 Rh\n0.750000 0.949297 0.115704 Rh\n0.250000 0.557336 0.617809 Rh\n0.250000 0.050703 0.884297 Rh\n0.750000 0.442665 0.382191 Rh\n0.250000 0.385501 0.024529 O\n0.250000 0.804465 0.163297 O\n0.250000 0.305652 0.336205 O\n0.750000 0.116797 0.526987 O\n0.750000 0.614499 0.975472 O\n0.250000 0.883204 0.473014 O\n0.750000 0.548484 0.214340 O\n0.250000 0.586216 0.430520 O\n0.250000 0.451517 0.785660 O\n0.250000 0.968522 0.708928 O\n0.750000 0.413785 0.569481 O\n0.750000 0.914720 0.931456 O\n0.750000 0.694348 0.663796 O\n0.250000 0.085281 0.068545 O\n0.750000 0.031478 0.291073 O\n0.750000 0.195536 0.836703 O\n",
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"formula_full": "Na2 Cd2 Rh8 O16",
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{
"id": "jvasp-117015",
"created_at": "2022-09-04T14:38:49.190248Z",
"updated_at": "2022-09-04T14:38:49.190281Z",
"structure_string": "Na6 B4 P2 O10 F8\n1.0\n6.940446 0.000893 0.000000\n-3.695055 5.875063 0.000000\n-0.000000 -0.000000 9.012267\nNa B P O F\n6 4 2 10 8\ndirect\n0.185701 0.814298 -0.000000 Na\n0.185701 0.814298 0.500000 Na\n0.806593 0.193407 -0.000000 Na\n0.806593 0.193407 0.500000 Na\n0.485444 0.514555 -0.000000 Na\n0.485444 0.514555 0.500000 Na\n0.832423 0.619055 0.750000 B\n0.380945 0.167576 0.250000 B\n0.945520 0.917725 0.250000 B\n0.082274 0.054480 0.750000 B\n0.615143 0.856285 0.750000 P\n0.143714 0.384856 0.250000 P\n0.508082 0.860185 0.894403 O\n0.139814 0.491917 0.394403 O\n0.508082 0.860185 0.605597 O\n0.139814 0.491917 0.105597 O\n0.628467 0.632967 0.750000 O\n0.874986 0.065449 0.750000 O\n0.934550 0.125014 0.250000 O\n0.042326 0.830764 0.750000 O\n0.169234 0.957673 0.250000 O\n0.367032 0.371532 0.250000 O\n0.513686 0.184411 0.379049 F\n0.823352 0.786573 0.119942 F\n0.213426 0.176648 0.880058 F\n0.823352 0.786573 0.380058 F\n0.213426 0.176648 0.619943 F\n0.513686 0.184411 0.120951 F\n0.815588 0.486314 0.879049 F\n0.815588 0.486314 0.620951 F\n",
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{
"id": "jvasp-117016",
"created_at": "2022-09-04T14:38:49.207031Z",
"updated_at": "2022-09-04T14:38:49.207059Z",
"structure_string": "Mn2 Ni2 P4 O14\n1.0\n4.511735 -0.007215 -0.002897\n-1.448005 6.391627 0.007667\n0.005433 -0.008442 8.371133\nMn Ni P O\n2 2 4 14\ndirect\n0.538246 0.713491 0.700030 Mn\n0.538242 0.213495 0.200032 Mn\n0.538408 0.713461 0.321490 Ni\n0.538407 0.213459 0.821492 Ni\n0.129488 0.497262 0.998228 P\n0.129489 0.997266 0.498229 P\n0.947163 0.929642 0.998213 P\n0.947163 0.429642 0.498213 P\n0.253187 0.589107 0.506732 O\n0.253191 0.089103 0.006732 O\n0.753810 0.957654 0.851088 O\n0.753808 0.457656 0.351089 O\n0.322912 0.969298 0.351124 O\n0.322912 0.469296 0.851122 O\n0.303960 0.508226 0.154784 O\n0.772661 0.418685 0.654758 O\n0.303962 0.008230 0.654784 O\n0.823511 0.337753 0.006748 O\n0.038250 0.213427 0.456800 O\n0.038250 0.713424 0.956800 O\n0.772661 0.918684 0.154758 O\n0.823512 0.837756 0.506748 O\n",
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"density_atomic": 0.09116752355776546,
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"formula_full": "Mn2 Ni2 P4 O14",
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{
"id": "jvasp-117017",
"created_at": "2022-09-04T14:38:49.213246Z",
"updated_at": "2022-09-04T14:38:49.213266Z",
"structure_string": "Mn4 Si3 Ni5\n1.0\n4.616149 -0.016415 0.000000\n-2.298064 4.003499 0.000000\n-0.000000 -0.000000 7.262061\nMn Si Ni\n4 3 5\ndirect\n0.319233 0.680769 0.825707 Mn\n0.678657 0.321345 0.675654 Mn\n0.678657 0.321345 0.324346 Mn\n0.319233 0.680769 0.174293 Mn\n0.987417 0.012585 0.242601 Si\n0.987417 0.012585 0.757399 Si\n0.193925 0.806076 0.500000 Si\n0.681597 0.811915 0.500000 Ni\n0.188087 0.318405 0.500000 Ni\n0.816435 0.183567 -0.000000 Ni\n0.331876 0.182501 -0.000000 Ni\n0.817501 0.668126 -0.000000 Ni\n",
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"formula_full": "Mn4 Si3 Ni5",
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"formula_anonymous": "A3B4C5",
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},
{
"id": "jvasp-117018",
"created_at": "2022-09-04T14:38:44.973197Z",
"updated_at": "2022-09-04T14:38:44.973224Z",
"structure_string": "Li1 Cr4 In1 S8\n1.0\n6.211893 0.020735 3.847529\n2.152924 5.826917 3.847529\n0.029660 0.020735 7.306861\nLi Cr In S\n1 4 1 8\ndirect\n0.369611 0.369611 0.369612 Li\n0.490236 0.002944 0.002944 Cr\n0.002944 0.002944 0.490236 Cr\n0.002944 0.490236 0.002944 Cr\n0.627404 0.627403 0.627405 Cr\n0.005085 0.005085 0.005085 In\n0.230907 0.745821 0.745822 S\n0.745821 0.745821 0.230909 S\n0.745821 0.230907 0.745822 S\n0.758527 0.758527 0.758529 S\n0.770746 0.256545 0.256546 S\n0.256546 0.256545 0.770747 S\n0.256545 0.770746 0.256546 S\n0.236860 0.236860 0.236861 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.6992098084194267,
"density_atomic": 0.053197977299422244,
"volume": 263.167900561363,
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"formula_full": "Li1 Cr4 In1 S8",
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{
"id": "jvasp-117019",
"created_at": "2022-09-04T14:38:49.121904Z",
"updated_at": "2022-09-04T14:38:49.121931Z",
"structure_string": "Li2 Ru2 Rh2 O8\n1.0\n5.285719 0.017280 -2.865834\n-1.737527 4.838292 -3.118343\n0.021437 -0.017280 6.012601\nLi Ru Rh O\n2 2 2 8\ndirect\n0.877686 0.627686 0.250001 Li\n0.122314 0.372314 0.750000 Li\n0.500000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.723305 0.243258 0.480047 O\n0.263212 0.243258 0.019954 O\n0.262214 0.242480 0.480267 O\n0.262214 0.781947 0.019733 O\n0.276695 0.756741 0.519954 O\n0.736788 0.756741 0.980047 O\n0.737786 0.757519 0.519733 O\n0.737786 0.218053 0.980268 O\n",
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"elements": [
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{
"id": "jvasp-117020",
"created_at": "2022-09-04T14:38:47.125272Z",
"updated_at": "2022-09-04T14:38:47.125299Z",
"structure_string": "La4 Fe2 Co2 O12\n1.0\n5.449357 0.000000 0.000000\n-0.000000 4.519595 3.131402\n-0.000000 0.114217 9.469786\nLa Fe Co O\n4 2 2 12\ndirect\n0.978545 0.245592 0.750599 La\n0.478544 0.754410 0.749400 La\n0.021456 0.754410 0.249400 La\n0.521456 0.245591 0.250599 La\n0.000000 0.500001 -0.000000 Fe\n0.500000 0.500001 0.500000 Fe\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 -0.000000 Co\n0.771485 0.189767 0.032862 O\n0.271485 0.810235 0.467138 O\n0.777026 0.762387 0.466887 O\n0.277026 0.237614 0.033113 O\n0.228516 0.810235 0.967138 O\n0.004841 0.690820 0.746986 O\n0.995160 0.309181 0.253014 O\n0.495160 0.690820 0.246986 O\n0.722975 0.762387 0.966887 O\n0.504841 0.309182 0.753014 O\n0.728516 0.189767 0.532862 O\n0.222974 0.237614 0.533113 O\n",
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{
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"created_at": "2022-09-04T14:38:49.285217Z",
"updated_at": "2022-09-04T14:38:49.285237Z",
"structure_string": "K4 Ba1 U3 O12\n1.0\n7.155993 0.051550 -2.456620\n-3.455254 6.266746 -2.456620\n0.030194 0.051550 7.565865\nK Ba U O\n4 1 3 12\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 -0.000000 K\n-0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.297740 0.297740 0.030760 O\n0.702260 0.969241 0.702260 O\n0.969240 0.702260 0.702260 O\n0.702260 0.702260 0.969240 O\n0.249307 0.500000 0.750692 O\n0.500000 0.249308 0.750692 O\n0.500000 0.750693 0.249308 O\n0.750693 0.500000 0.249307 O\n0.030760 0.297740 0.297740 O\n0.249308 0.750693 0.500000 O\n0.750692 0.249308 0.500000 O\n0.297740 0.030760 0.297740 O\n",
"nsites": 20,
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],
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"formula_full": "K4 Ba1 U3 O12",
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{
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"created_at": "2022-09-04T14:38:47.785042Z",
"updated_at": "2022-09-04T14:38:47.785057Z",
"structure_string": "Dy2 Ga3 Fe14 C2\n1.0\n6.389223 0.013853 0.737914\n0.751448 6.344895 0.737914\n0.013885 0.012365 6.468169\nDy Ga Fe C\n2 3 14 2\ndirect\n0.348536 0.348535 0.336644 Dy\n0.651464 0.651463 0.663355 Dy\n0.000000 -0.000000 0.500000 Ga\n0.000000 0.500000 -0.000000 Ga\n0.500000 -0.000000 -0.000000 Ga\n0.296846 0.703153 -0.000001 Fe\n0.997752 0.283850 0.716870 Fe\n0.716149 0.002248 0.283129 Fe\n0.002249 0.716148 0.283129 Fe\n0.283852 0.997750 0.716870 Fe\n0.703154 0.296845 -0.000001 Fe\n0.846642 0.350540 0.346560 Fe\n0.347509 0.347507 0.845755 Fe\n0.153359 0.649458 0.653440 Fe\n0.649460 0.153357 0.653440 Fe\n0.652492 0.652491 0.154244 Fe\n0.908734 0.908731 0.905178 Fe\n0.091267 0.091267 0.094821 Fe\n0.350541 0.846641 0.346559 Fe\n0.500000 -0.000001 0.500000 C\n0.000001 0.499999 0.500000 C\n",
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"formula_full": "Dy2 Ga3 Fe14 C2",
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},
{
"id": "jvasp-117028",
"created_at": "2022-09-04T14:38:47.860877Z",
"updated_at": "2022-09-04T14:38:47.860893Z",
"structure_string": "Cr3 Cu2 Ni1 Se8\n1.0\n6.295559 0.000000 3.634742\n-4.197039 6.019431 0.000000\n-0.000000 0.000000 7.269485\nCr Cu Ni Se\n3 2 1 8\ndirect\n0.500000 0.500000 0.500000 Cr\n-0.000000 0.500000 0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.247849 0.121774 0.126075 Cu\n0.752151 0.878226 0.873924 Cu\n0.500000 -0.000000 0.499999 Ni\n0.984106 0.726158 0.257946 Se\n0.978237 0.254115 0.260881 Se\n0.514997 0.254115 0.724120 Se\n0.514997 0.254115 0.260881 Se\n0.015894 0.273842 0.742053 Se\n0.021763 0.745884 0.739118 Se\n0.485003 0.745884 0.275879 Se\n0.485003 0.745884 0.739118 Se\n",
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{
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"created_at": "2022-09-04T14:38:46.122197Z",
"updated_at": "2022-09-04T14:38:46.122213Z",
"structure_string": "Cr4 Cd1 Fe1 S8\n1.0\n6.211779 -0.000000 3.586372\n2.070593 5.856521 3.586372\n-0.000000 -0.000000 7.172745\nCr Cd Fe S\n4 1 1 8\ndirect\n0.624014 0.125329 0.125329 Cr\n0.125329 0.624014 0.125329 Cr\n0.125329 0.125329 0.624014 Cr\n0.125329 0.125329 0.125329 Cr\n0.750000 0.750000 0.749999 Cd\n0.500000 0.500000 0.499999 Fe\n0.327800 0.890733 0.890733 S\n0.890734 0.327800 0.890733 S\n0.890733 0.890733 0.327800 S\n0.890733 0.890733 0.890733 S\n0.900564 0.366479 0.366479 S\n0.366479 0.900563 0.366479 S\n0.366479 0.366479 0.900563 S\n0.366479 0.366479 0.366479 S\n",
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"density_atomic": 0.05365212690825938,
"volume": 260.9402610252306,
"volume_molar": 11.224421298893432,
"formula_full": "Cr4 Cd1 Fe1 S8",
"formula_reduced": "Cr4CdFeS8",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 3.1151203464285717,
"spacegroup": 216
}
]
}