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{
"id": "jvasp-95090",
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"structure_string": "Sr4 Li4 Fe4 F24\n1.0\n5.227057 0.000000 -0.194495\n0.000000 8.676328 0.000000\n0.020553 0.000000 10.260154\nSr Li Fe F\n4 4 4 24\ndirect\n0.251928 0.285767 0.499857 Sr\n0.748073 0.785767 0.000143 Sr\n0.251927 0.214234 0.999856 Sr\n0.748072 0.714234 0.500143 Sr\n0.285684 0.919385 0.740075 Li\n0.714316 0.419385 0.759924 Li\n0.714316 0.080615 0.259924 Li\n0.285684 0.580615 0.240075 Li\n0.784466 0.417601 0.250304 Fe\n0.215534 0.917601 0.249695 Fe\n0.784466 0.082399 0.750304 Fe\n0.215534 0.582399 0.749695 Fe\n0.074485 0.092921 0.648381 F\n0.490023 0.547074 0.638313 F\n0.391997 0.773812 0.353078 F\n0.509977 0.452927 0.361686 F\n0.006426 0.457516 0.638880 F\n0.074486 0.407079 0.148382 F\n0.608003 0.226188 0.646922 F\n0.006426 0.042485 0.138880 F\n0.364382 0.420485 0.847813 F\n0.993574 0.542485 0.361119 F\n0.880103 0.247889 0.354216 F\n0.635617 0.579516 0.152186 F\n0.993574 0.957516 0.861119 F\n0.490023 0.952927 0.138313 F\n0.635617 0.920485 0.652186 F\n0.364383 0.079516 0.347813 F\n0.119897 0.752112 0.645784 F\n0.509976 0.047074 0.861686 F\n0.880103 0.252111 0.854215 F\n0.925515 0.907079 0.351618 F\n0.119897 0.747889 0.145784 F\n0.391996 0.726188 0.853077 F\n0.925514 0.592921 0.851618 F\n0.608004 0.273812 0.146922 F\n",
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{
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"structure_string": "Li2 Nd2 P8 O24\n1.0\n6.424406 0.000000 2.750081\n2.292592 8.011532 3.523326\n-0.043437 -0.137216 8.980475\nLi Nd P O\n2 2 8 24\ndirect\n0.000000 0.000000 0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.218405 0.250000 0.750000 Nd\n0.781595 0.750000 0.250000 Nd\n0.436294 0.161687 0.102349 P\n0.700330 0.338313 0.397651 P\n0.563706 0.838312 0.897651 P\n0.299670 0.661687 0.602349 P\n0.325515 0.410730 0.286681 P\n0.022926 0.089270 0.213319 P\n0.674485 0.589269 0.713319 P\n0.977074 0.910730 0.786681 P\n0.999922 0.203966 0.043477 O\n0.240480 0.085461 0.238047 O\n0.563988 0.414539 0.261953 O\n0.156793 0.551266 0.655678 O\n0.363737 0.948733 0.844323 O\n0.843207 0.448733 0.344322 O\n0.636263 0.051266 0.155678 O\n0.156607 0.841413 0.634521 O\n0.632541 0.658586 0.865479 O\n0.000078 0.796033 0.956523 O\n0.367459 0.341413 0.134521 O\n0.436280 0.196781 0.926701 O\n0.559762 0.303218 0.573299 O\n0.563720 0.803218 0.073300 O\n0.440238 0.696781 0.426701 O\n0.436012 0.585461 0.738047 O\n0.759520 0.914538 0.761953 O\n0.171512 0.582078 0.262520 O\n0.016111 0.917921 0.237480 O\n0.828488 0.417921 0.737480 O\n-0.016111 0.082078 0.762520 O\n0.247365 0.296034 0.456523 O\n0.752635 0.703965 0.543477 O\n0.843393 0.158586 0.365479 O\n",
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{
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"structure_string": "Mg2 Ag4 P4 S12\n1.0\n6.336286 -0.016425 0.470331\n-3.200546 5.468574 0.470331\n0.032399 0.056333 13.466802\nMg Ag P S\n2 4 4 12\ndirect\n0.418417 0.581582 0.250000 Mg\n0.581582 0.418416 0.750000 Mg\n0.042286 0.875694 0.364725 Ag\n0.957713 0.124304 0.635275 Ag\n0.124304 0.957713 0.135275 Ag\n0.875695 0.042285 0.864725 Ag\n0.219632 0.719988 0.835294 P\n0.780367 0.280010 0.164706 P\n0.280010 0.780366 0.664706 P\n0.719989 0.219632 0.335294 P\n0.870743 0.428885 0.878289 S\n0.129256 0.571113 0.121710 S\n0.262134 0.038909 0.882172 S\n0.737865 0.961089 0.117828 S\n0.961090 0.737864 0.617827 S\n0.480458 0.646256 0.880877 S\n0.646257 0.480457 0.380877 S\n0.353742 0.519541 0.619123 S\n0.519541 0.353742 0.119123 S\n0.428885 0.870743 0.378289 S\n0.038909 0.262134 0.382172 S\n0.571114 0.129255 0.621710 S\n",
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{
"id": "jvasp-98782",
"created_at": "2022-09-04T14:35:51.563034Z",
"updated_at": "2022-09-04T14:35:51.563054Z",
"structure_string": "Ba6 Nb2 Ir1 Cl2 O12\n1.0\n5.983886 -0.000000 -0.000000\n-2.991943 5.182197 0.000000\n-0.000000 0.000000 15.015355\nBa Nb Ir Cl O\n6 2 1 2 12\ndirect\n0.333334 0.666667 0.366378 Ba\n0.333334 0.666667 0.790653 Ba\n0.666668 0.333333 0.633622 Ba\n0.666668 0.333333 0.928517 Ba\n0.333334 0.666667 0.071483 Ba\n0.666668 0.333333 0.209347 Ba\n0.000000 0.000000 0.813913 Nb\n0.000000 0.000000 0.186087 Nb\n0.000000 0.000000 0.000000 Ir\n0.666668 0.333333 0.419673 Cl\n0.333334 0.666667 0.580328 Cl\n0.689207 0.844603 0.917129 O\n0.844604 0.155397 0.082872 O\n0.310795 0.155397 0.082872 O\n0.163971 0.836030 0.242406 O\n0.844604 0.689206 0.082872 O\n0.155397 0.310794 0.917129 O\n0.836030 0.672059 0.757594 O\n0.163971 0.327942 0.242406 O\n0.327942 0.163971 0.757594 O\n0.672060 0.836030 0.242406 O\n0.836030 0.163971 0.757594 O\n0.155398 0.844603 0.917129 O\n",
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{
"id": "jvasp-37805",
"created_at": "2022-09-04T14:37:48.102341Z",
"updated_at": "2022-09-04T14:37:48.102365Z",
"structure_string": "Hf6 Al16 Rh7\n1.0\n0.000000 6.151794 6.151794\n6.151794 0.000000 6.151794\n6.151794 6.151794 -0.000000\nHf Al Rh\n6 16 7\ndirect\n0.683324 0.316674 0.316674 Hf\n0.316674 0.683324 0.683324 Hf\n0.316674 0.683324 0.316674 Hf\n0.316674 0.316674 0.683324 Hf\n0.683324 0.316674 0.683324 Hf\n0.683324 0.683324 0.316674 Hf\n0.358667 0.880444 0.880444 Al\n0.880444 0.358667 0.880444 Al\n0.880444 0.880444 0.358667 Al\n0.880444 0.880444 0.880444 Al\n0.119555 0.641336 0.119555 Al\n0.641336 0.119555 0.119555 Al\n0.119555 0.119555 0.641336 Al\n0.119555 0.119555 0.119555 Al\n0.661962 0.014115 0.661962 Al\n0.661962 0.661962 0.014115 Al\n0.661962 0.661962 0.661962 Al\n0.338038 0.985884 0.338038 Al\n0.985884 0.338038 0.338038 Al\n0.338038 0.338038 0.985884 Al\n0.338038 0.338038 0.338038 Al\n0.014115 0.661962 0.661962 Al\n0.500000 0.000000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n",
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{
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"created_at": "2022-09-04T14:38:35.719888Z",
"updated_at": "2022-09-04T14:38:35.719915Z",
"structure_string": "Pr2 Er6 S12\n1.0\n3.959102 0.000000 0.000000\n-0.000000 10.417110 3.559242\n-0.000000 0.015048 11.295686\nPr Er S\n2 6 12\ndirect\n0.750000 0.550217 0.803778 Pr\n0.250000 0.449783 0.196222 Pr\n0.750000 0.179421 0.998642 Er\n0.250000 0.820579 0.001358 Er\n0.750000 0.942774 0.666868 Er\n0.250000 0.057226 0.333132 Er\n0.750000 0.661357 0.412661 Er\n0.250000 0.338643 0.587339 Er\n0.250000 0.766905 0.771118 S\n0.750000 0.233096 0.228882 S\n0.250000 0.582648 0.592764 S\n0.750000 0.417352 0.407236 S\n0.250000 0.106857 0.557053 S\n0.250000 0.020420 0.112532 S\n0.250000 0.698582 0.250951 S\n0.750000 0.301418 0.749049 S\n0.750000 0.620197 0.036008 S\n0.750000 0.979580 0.887468 S\n0.750000 0.893143 0.442947 S\n0.250000 0.379803 0.963992 S\n",
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"structure_string": "Dy8 Si12 Pd4\n1.0\n8.161605 -0.000000 0.000000\n-4.080802 7.068158 0.000000\n-0.000000 -0.000000 8.072088\nDy Si Pd\n8 12 4\ndirect\n0.499989 -0.000022 0.250000 Dy\n0.500011 0.000022 0.750000 Dy\n0.000022 0.500011 0.250000 Dy\n-0.000022 0.499989 0.750000 Dy\n0.499990 0.500011 0.250000 Dy\n0.500011 0.499989 0.750000 Dy\n0.000000 0.000000 0.250000 Dy\n0.000000 0.000000 0.750000 Dy\n0.165543 0.834458 0.500010 Si\n0.834458 0.165543 0.499990 Si\n0.668915 0.834458 0.500010 Si\n0.834458 0.165543 0.000010 Si\n0.331086 0.165543 0.499990 Si\n0.165543 0.834458 -0.000010 Si\n0.834458 0.668915 0.499990 Si\n0.331086 0.165543 0.000010 Si\n0.668915 0.834458 -0.000010 Si\n0.834458 0.668915 0.000010 Si\n0.165543 0.331086 -0.000010 Si\n0.165543 0.331086 0.500010 Si\n0.666667 0.333333 0.499966 Pd\n0.333334 0.666667 -0.000034 Pd\n0.666667 0.333333 0.000034 Pd\n0.333334 0.666667 0.500034 Pd\n",
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"structure_string": "Hf16 Rh8\n1.0\n7.535261 -0.000000 4.350485\n2.511754 7.104313 4.350485\n-0.000000 -0.000000 8.700970\nHf Rh\n16 8\ndirect\n0.125000 0.625000 0.625001 Hf\n0.435678 0.064322 0.064322 Hf\n0.064322 0.435678 0.435679 Hf\n0.064322 0.435678 0.064322 Hf\n0.435678 0.064322 0.435679 Hf\n0.435678 0.435678 0.064322 Hf\n0.814322 0.185678 0.185679 Hf\n0.185678 0.814321 0.814323 Hf\n0.064322 0.064322 0.435678 Hf\n0.814322 0.185678 0.814322 Hf\n0.185678 0.185678 0.814322 Hf\n0.814321 0.814321 0.185679 Hf\n0.625000 0.625000 0.625001 Hf\n0.625000 0.625000 0.125001 Hf\n0.625000 0.125000 0.625001 Hf\n0.185678 0.814321 0.185679 Hf\n0.846841 0.846841 0.459476 Rh\n0.790525 0.403158 0.403159 Rh\n0.403158 0.790525 0.403160 Rh\n0.403158 0.403158 0.790526 Rh\n0.403158 0.403158 0.403159 Rh\n0.459474 0.846841 0.846842 Rh\n0.846841 0.459475 0.846842 Rh\n0.846841 0.846841 0.846843 Rh\n",
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"created_at": "2022-09-04T14:38:03.653625Z",
"updated_at": "2022-09-04T14:38:03.653645Z",
"structure_string": "Sb8 Br4 O10\n1.0\n5.181829 0.000000 0.000000\n0.000000 6.577290 -0.879948\n0.000000 0.095104 13.656607\nSb Br O\n8 4 10\ndirect\n0.778228 0.820878 0.948397 Sb\n0.278227 0.179121 0.551604 Sb\n0.221773 0.179122 0.051603 Sb\n0.721773 0.820878 0.448397 Sb\n0.876046 0.195568 0.797892 Sb\n0.376046 0.804431 0.702108 Sb\n0.123955 0.804432 0.202108 Sb\n0.623955 0.195568 0.297892 Sb\n0.791400 0.503281 0.617932 Br\n0.291400 0.496718 0.882068 Br\n0.208601 0.496718 0.382068 Br\n0.708601 0.503282 0.117932 Br\n0.162569 0.075036 0.709865 O\n0.337431 0.075036 0.209865 O\n0.837431 0.924964 0.290135 O\n0.993457 0.931997 0.082539 O\n0.493457 0.068003 0.417461 O\n0.006543 0.068003 0.917461 O\n0.506544 0.931996 0.582539 O\n0.500000 0.000000 0.000000 O\n0.000000 -0.000000 0.500000 O\n0.662569 0.924963 0.790135 O\n",
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"created_at": "2022-09-04T14:36:19.556538Z",
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"structure_string": "Ca4 Nb8 O24\n1.0\n5.274679 0.000000 0.000000\n-0.000000 5.831941 0.000000\n0.000000 0.000000 15.146490\nCa Nb O\n4 8 24\ndirect\n0.750000 0.221783 0.000000 Ca\n0.250000 0.778217 0.000000 Ca\n0.750000 0.721783 0.500000 Ca\n0.250000 0.278217 0.500000 Ca\n0.298711 0.812932 0.335183 Nb\n0.701290 0.187068 0.664817 Nb\n0.201289 0.812932 0.664817 Nb\n0.701290 0.687068 0.835183 Nb\n0.298711 0.312932 0.164817 Nb\n0.798711 0.187068 0.335183 Nb\n0.798711 0.687068 0.164817 Nb\n0.201289 0.312932 0.835183 Nb\n0.093004 0.094925 0.912361 O\n0.007139 0.929595 0.401522 O\n0.507139 0.570405 0.098478 O\n0.492862 0.929595 0.598478 O\n0.992862 0.570405 0.901522 O\n0.593004 0.405075 0.587639 O\n0.876227 0.362871 0.757437 O\n0.406996 0.594925 0.412361 O\n0.376227 0.137129 0.742563 O\n0.623773 0.362871 0.242563 O\n0.123773 0.137129 0.257437 O\n0.123773 0.637129 0.242563 O\n0.623773 0.862870 0.257437 O\n0.376227 0.637129 0.757437 O\n0.406996 0.094925 0.087639 O\n0.876227 0.862870 0.742563 O\n0.492862 0.429595 0.901522 O\n0.507139 0.070405 0.401522 O\n0.007139 0.429595 0.098478 O\n0.593004 0.905075 0.912361 O\n0.093004 0.594925 0.587639 O\n0.906996 0.905075 0.087639 O\n0.992862 0.070405 0.598478 O\n0.906996 0.405075 0.412361 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"Nb",
"O"
],
"chemical_system": "Ca-Nb-O",
"density": 4.588720259364143,
"density_atomic": 0.07726473894682175,
"volume": 465.9305200626818,
"volume_molar": 7.7941643783263155,
"formula_full": "Ca4 Nb8 O24",
"formula_reduced": "CaNb2O6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.9558478022222223,
"spacegroup": 60
},
{
"id": "jvasp-29961",
"created_at": "2022-09-04T14:38:01.871251Z",
"updated_at": "2022-09-04T14:38:01.871278Z",
"structure_string": "Nd1 Pb8 F19\n1.0\n3.584819 -0.000754 2.068196\n1.193886 3.375749 2.068213\n-0.522789 -0.350539 38.104091\nNd Pb F\n1 8 19\ndirect\n0.058719 0.030704 0.875218 Nd\n0.032376 0.011766 0.660332 Pb\n0.032276 0.015126 0.548547 Pb\n0.031316 0.017245 0.437122 Pb\n0.034265 0.010944 0.771374 Pb\n0.031814 0.022144 0.213851 Pb\n0.028862 0.019689 0.103639 Pb\n0.015816 0.007409 0.996853 Pb\n0.030652 0.019063 0.325724 Pb\n0.781038 0.764878 0.520990 F\n0.736606 0.711952 0.870844 F\n0.504968 0.479110 0.837187 F\n0.263658 0.251340 0.915038 F\n0.788942 0.766191 0.741924 F\n0.281359 0.256571 0.800400 F\n0.779903 0.760270 0.633192 F\n0.272682 0.250932 0.691566 F\n0.276706 0.266227 0.243481 F\n0.780208 0.767077 0.409532 F\n0.275004 0.259936 0.467198 F\n0.778014 0.767287 0.298662 F\n0.432326 0.426760 0.968585 F\n0.274174 0.261691 0.355833 F\n0.785877 0.776924 0.184587 F\n0.761839 0.753715 0.081365 F\n0.267617 0.258400 0.135185 F\n0.276951 0.258748 0.578305 F\n0.588034 0.581905 0.027911 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Pb",
"F"
],
"chemical_system": "F-Nd-Pb",
"density": 7.698129981495054,
"density_atomic": 0.060017164204392515,
"volume": 466.5332054784212,
"volume_molar": 10.034030830732341,
"formula_full": "Nd1 Pb8 F19",
"formula_reduced": "NdPb8F19",
"formula_anonymous": "AB8C19",
"energy_above_hull": 1.2692857142559966e-06,
"spacegroup": 156
}
]
}