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{
"id": "jvasp-116709",
"created_at": "2022-09-04T14:38:44.037269Z",
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"structure_string": "Cr8 Fe3 Cu1 S16\n1.0\n6.886443 -0.000000 0.000000\n0.000000 9.725987 0.000000\n0.000000 -0.000000 6.886443\nCr Fe Cu S\n8 3 1 16\ndirect\n0.250000 0.748468 0.250074 Cr\n0.750000 0.251463 0.749505 Cr\n0.750000 0.251463 0.250494 Cr\n0.250000 0.748468 0.749926 Cr\n0.500074 0.501532 -0.000000 Cr\n0.999505 -0.001463 0.500000 Cr\n-0.000074 0.501532 -0.000000 Cr\n0.500494 -0.001463 0.500000 Cr\n0.250000 0.374165 0.500000 Fe\n0.750000 0.875835 -0.000000 Fe\n0.750000 0.625000 0.500000 Fe\n0.250000 0.125000 -0.000000 Cu\n0.492779 0.750659 0.500000 S\n0.983326 0.260045 -0.000000 S\n0.250000 0.989955 0.266674 S\n0.750000 0.499342 0.757221 S\n0.250000 0.989955 0.733326 S\n0.750000 0.499342 0.242779 S\n0.994115 0.245429 0.500000 S\n0.750000 0.004571 0.255884 S\n0.505884 0.245429 0.500000 S\n0.007493 0.748331 -0.000000 S\n0.750000 0.004571 0.744115 S\n0.250000 0.501670 0.242507 S\n0.516673 0.260045 -0.000000 S\n0.250000 0.501670 0.757493 S\n0.492506 0.748331 -0.000000 S\n0.007221 0.750659 0.500000 S\n",
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{
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"structure_string": "Tm10 Ni2 Pb6\n1.0\n4.494847 -7.785303 -0.000000\n4.494847 7.785303 0.000000\n-0.000000 0.000000 6.589840\nTm Ni Pb\n10 2 6\ndirect\n0.237748 0.237748 0.750000 Tm\n0.666667 0.333333 0.000000 Tm\n0.000000 0.237748 0.250000 Tm\n0.666667 0.333333 0.500000 Tm\n0.762252 0.000000 0.750000 Tm\n0.333333 0.666667 0.000000 Tm\n0.000000 0.762252 0.750000 Tm\n0.333333 0.666667 0.500000 Tm\n0.237748 0.000000 0.250000 Tm\n0.762253 0.762253 0.250000 Tm\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.600335 0.000000 0.250000 Pb\n0.000000 0.600335 0.250000 Pb\n0.000000 0.399665 0.750000 Pb\n0.600335 0.600335 0.750000 Pb\n0.399665 0.000000 0.750000 Pb\n0.399665 0.399665 0.250000 Pb\n",
"nsites": 18,
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{
"id": "jvasp-20832",
"created_at": "2022-09-04T14:38:30.389087Z",
"updated_at": "2022-09-04T14:38:30.389116Z",
"structure_string": "Rb8 Be4 F16\n1.0\n5.862494 0.000000 0.000000\n0.000000 7.692749 0.000000\n0.000000 0.000000 10.226558\nRb Be F\n8 4 16\ndirect\n0.247528 0.484306 0.810161 Rb\n0.747528 0.515694 0.189839 Rb\n0.747528 0.015694 0.310161 Rb\n0.247528 0.984306 0.689839 Rb\n0.247518 0.161649 0.094552 Rb\n0.747518 0.838351 0.905448 Rb\n0.747518 0.338351 0.594552 Rb\n0.247518 0.661649 0.405448 Rb\n0.247551 0.238945 0.418485 Be\n0.747550 0.261055 0.918486 Be\n0.247551 0.738945 0.081515 Be\n0.747550 0.761055 0.581515 Be\n0.747495 0.693037 0.435903 F\n0.247495 0.306963 0.564097 F\n0.247596 0.535481 0.089388 F\n0.747596 0.464519 0.910613 F\n0.747596 0.964519 0.589388 F\n0.247596 0.035481 0.410613 F\n0.966185 0.187233 0.849166 F\n0.528925 0.187277 0.849117 F\n0.466185 0.812767 0.150834 F\n0.466185 0.312767 0.349166 F\n0.028926 0.312723 0.349117 F\n0.528925 0.687277 0.650883 F\n0.747495 0.193037 0.064097 F\n0.028926 0.812723 0.150883 F\n0.966185 0.687233 0.650834 F\n0.247495 0.806963 0.935903 F\n",
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{
"id": "jvasp-112707",
"created_at": "2022-09-04T14:38:42.438900Z",
"updated_at": "2022-09-04T14:38:42.438931Z",
"structure_string": "Ba6 Bi2 Ru2 Ir2 O18\n1.0\n5.971137 0.003761 0.120662\n-2.966902 5.181890 0.120662\n-0.034362 -0.059312 14.895155\nBa Bi Ru Ir O\n6 2 2 2 18\ndirect\n0.340109 0.673799 0.405803 Ba\n0.325729 0.656831 0.096403 Ba\n0.656832 0.325728 0.596403 Ba\n0.673799 0.340108 0.905803 Ba\n0.994255 0.006292 0.249945 Ba\n0.006293 0.994255 0.749945 Ba\n0.998617 0.999405 0.500661 Bi\n0.999406 0.998615 0.000661 Bi\n0.681453 0.350966 0.335153 Ru\n0.350967 0.681453 0.835153 Ru\n0.649405 0.319218 0.166281 Ir\n0.319218 0.649404 0.666281 Ir\n0.504165 0.026740 0.262792 O\n0.974912 0.497501 0.239977 O\n0.494756 0.508687 0.751445 O\n0.508687 0.494755 0.251445 O\n0.213083 0.866212 0.902987 O\n0.132192 0.787653 0.593966 O\n0.787653 0.132191 0.093966 O\n0.866212 0.213082 0.402987 O\n0.597949 0.786585 0.570430 O\n0.134564 0.318836 0.601044 O\n0.318836 0.134563 0.101044 O\n0.861937 0.677305 0.397033 O\n0.216890 0.403964 0.926075 O\n0.026741 0.504165 0.762792 O\n0.786586 0.597948 0.070430 O\n0.403964 0.216890 0.426075 O\n0.677306 0.861937 0.897033 O\n0.497502 0.974911 0.739977 O\n",
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"density_atomic": 0.06505698616524666,
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"formula_full": "Ba6 Bi2 Ru2 Ir2 O18",
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{
"id": "jvasp-97819",
"created_at": "2022-09-04T14:36:09.417104Z",
"updated_at": "2022-09-04T14:36:09.417139Z",
"structure_string": "K2 Sn4 Se8\n1.0\n6.135939 -0.013875 2.085714\n0.755905 7.417967 0.256946\n-0.018375 -0.006937 10.122541\nK Sn Se\n2 4 8\ndirect\n0.963724 0.032044 0.684074 K\n0.647798 0.032043 0.315925 K\n0.417736 0.629142 0.000000 Sn\n0.139254 0.443460 0.377324 Sn\n0.516577 0.443460 0.622676 Sn\n0.305478 0.135273 -0.000000 Sn\n0.892208 0.537060 0.627365 Se\n0.519574 0.537059 0.372635 Se\n0.646892 0.884070 -0.000000 Se\n0.036740 0.655322 0.194373 Se\n0.638431 0.328926 -0.000000 Se\n0.462771 0.115112 0.671935 Se\n0.134706 0.115112 0.328065 Se\n0.231113 0.655322 0.805628 Se\n",
"nsites": 14,
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},
{
"id": "jvasp-116620",
"created_at": "2022-09-04T14:38:44.507259Z",
"updated_at": "2022-09-04T14:38:44.507285Z",
"structure_string": "Ho3 P6 Pd20\n1.0\n7.509165 -0.000000 4.335418\n2.503055 7.079708 4.335418\n-0.000000 -0.000000 8.670836\nHo P Pd\n3 6 20\ndirect\n0.250000 0.250000 0.250000 Ho\n0.749999 0.750000 0.750001 Ho\n0.000000 0.000000 0.000000 Ho\n0.263593 0.263593 0.736408 P\n0.736406 0.263593 0.736408 P\n0.736406 0.736407 0.263594 P\n0.263592 0.736407 0.736408 P\n0.736406 0.263593 0.263594 P\n0.263592 0.736407 0.263594 P\n-0.000000 0.345345 0.654656 Pd\n0.000000 0.000000 0.654656 Pd\n0.000000 0.000000 0.345345 Pd\n0.345345 0.000000 0.654656 Pd\n-0.000000 0.654655 0.000000 Pd\n0.654655 0.000000 0.345345 Pd\n-0.000000 0.345345 0.000000 Pd\n-0.000000 0.654655 0.345345 Pd\n0.654655 0.000000 0.000000 Pd\n0.616430 0.150709 0.616431 Pd\n0.150709 0.616430 0.616431 Pd\n0.849290 0.383570 0.383571 Pd\n0.654655 0.345345 0.000000 Pd\n0.616429 0.616430 0.150710 Pd\n0.383569 0.849291 0.383571 Pd\n0.383570 0.383570 0.849292 Pd\n0.616429 0.616430 0.616431 Pd\n0.383570 0.383570 0.383571 Pd\n0.345345 0.000000 0.000000 Pd\n0.345344 0.654655 0.000000 Pd\n",
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{
"id": "jvasp-98732",
"created_at": "2022-09-04T14:37:51.714311Z",
"updated_at": "2022-09-04T14:37:51.714336Z",
"structure_string": "Na4 Te8 O18\n1.0\n6.961583 0.027061 0.016237\n2.675046 6.315444 2.648713\n0.006162 0.097505 10.540926\nNa Te O\n4 8 18\ndirect\n0.477402 0.773601 0.489360 Na\n0.522599 0.226398 0.510640 Na\n0.975995 0.818553 0.635693 Na\n0.024006 0.181445 0.364307 Na\n0.004117 0.724770 0.984374 Te\n0.460753 0.354562 0.791828 Te\n0.539247 0.645436 0.208173 Te\n0.508218 0.796356 0.802009 Te\n0.491782 0.203642 0.197992 Te\n0.028178 0.674364 0.329191 Te\n0.971823 0.325635 0.670810 Te\n0.995883 0.275229 0.015627 Te\n0.288965 0.306159 0.670010 O\n0.711035 0.693840 0.329991 O\n0.665912 0.340957 0.298685 O\n0.039860 0.142922 0.867302 O\n0.333747 0.511983 0.103878 O\n0.635164 0.854215 0.644807 O\n0.364836 0.145783 0.355194 O\n0.057467 0.503345 0.880045 O\n0.942533 0.496653 0.119956 O\n0.337689 0.669882 0.334280 O\n0.662312 0.330117 0.665721 O\n0.698238 0.872551 0.905354 O\n0.301762 0.127448 0.094647 O\n0.044261 0.119176 0.598873 O\n0.955739 0.880822 0.401127 O\n0.960141 0.857076 0.132699 O\n0.666253 0.488016 0.896122 O\n0.334089 0.659041 0.701315 O\n",
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{
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"created_at": "2022-09-04T14:35:57.703804Z",
"updated_at": "2022-09-04T14:35:57.703820Z",
"structure_string": "Pb8 I2 F14\n1.0\n6.045216 0.000000 0.000000\n0.000000 5.946629 -1.439267\n0.000000 -0.042077 12.830645\nPb I F\n8 2 14\ndirect\n0.750000 0.058763 0.117526 Pb\n0.750000 0.653683 0.307366 Pb\n0.250000 0.346317 0.692634 Pb\n0.750000 0.452365 0.904732 Pb\n0.250000 0.547634 0.095269 Pb\n0.750000 0.824578 0.649156 Pb\n0.250000 0.175422 0.350844 Pb\n0.250000 0.941237 0.882474 Pb\n0.750000 0.249784 0.499568 I\n0.250000 0.750216 0.500432 I\n0.500000 0.775000 -0.000000 F\n0.000000 0.225000 -0.000000 F\n0.520335 0.112157 0.757030 F\n0.000000 0.775000 -0.000000 F\n0.500000 0.225000 -0.000000 F\n0.020334 0.355128 0.242971 F\n0.520335 0.644872 0.757030 F\n0.979666 0.112157 0.757030 F\n0.479666 0.887843 0.242970 F\n0.979666 0.644872 0.757030 F\n0.479666 0.355128 0.242971 F\n0.020334 0.887843 0.242970 F\n0.750000 0.561765 0.123530 F\n0.250000 0.438235 0.876470 F\n",
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},
{
"id": "jvasp-98284",
"created_at": "2022-09-04T14:35:41.307892Z",
"updated_at": "2022-09-04T14:35:41.307919Z",
"structure_string": "Ce2 Al16 Pt9\n1.0\n4.084155 -0.000000 0.781497\n1.220610 10.078960 4.683792\n-0.022599 -0.021782 11.180888\nCe Al Pt\n2 16 9\ndirect\n0.772977 0.227024 0.227024 Ce\n0.227024 0.772976 0.772976 Ce\n0.413026 0.086975 0.086975 Al\n0.609247 0.508849 0.272657 Al\n0.078687 0.750022 0.092604 Al\n0.921314 0.907396 0.249978 Al\n0.390753 0.491151 0.727343 Al\n-0.000000 0.611433 0.388567 Al\n-0.000000 0.388568 0.611433 Al\n0.203870 0.104316 0.487945 Al\n0.796131 0.895684 0.512055 Al\n0.390753 0.727343 0.491151 Al\n0.586975 0.913026 0.913025 Al\n0.921314 0.249978 0.907397 Al\n0.796131 0.512055 0.895685 Al\n0.078687 0.092604 0.750022 Al\n0.609247 0.272657 0.508849 Al\n0.203870 0.487945 0.104316 Al\n0.660321 0.654873 0.024487 Pt\n0.000000 0.000000 0.000000 Pt\n0.126632 0.373368 0.373368 Pt\n0.500000 0.742094 0.257906 Pt\n0.873368 0.626632 0.626632 Pt\n0.660320 0.024487 0.654874 Pt\n0.339680 0.345127 0.975513 Pt\n0.500000 0.257906 0.742094 Pt\n0.339680 0.975513 0.345127 Pt\n",
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{
"id": "jvasp-102416",
"created_at": "2022-09-04T14:36:47.280964Z",
"updated_at": "2022-09-04T14:36:47.280987Z",
"structure_string": "Rb2 Na1 Nd1 I6\n1.0\n7.508271 -0.000000 4.334902\n2.502757 7.078866 4.334902\n-0.000000 -0.000000 8.669805\nRb Na Nd I\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Nd\n0.748807 0.251193 0.251193 I\n0.251193 0.251193 0.748806 I\n0.251193 0.748807 0.748806 I\n0.251193 0.748807 0.251192 I\n0.748807 0.251193 0.748806 I\n0.748807 0.748807 0.251192 I\n",
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{
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"created_at": "2022-09-04T14:36:05.452629Z",
"updated_at": "2022-09-04T14:36:05.452654Z",
"structure_string": "Zr16 Cu8\n1.0\n7.506850 -0.000000 4.334082\n2.502284 7.077526 4.334082\n-0.000000 -0.000000 8.668163\nZr Cu\n16 8\ndirect\n0.940281 0.940283 0.309717 Zr\n0.500000 0.500000 -0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n-0.000000 0.500000 0.500000 Zr\n0.059717 0.690283 0.059718 Zr\n0.309717 0.940283 0.940282 Zr\n0.059717 0.690283 0.690282 Zr\n0.309717 0.940283 0.309717 Zr\n0.690282 0.059718 0.059718 Zr\n0.309718 0.309718 0.940282 Zr\n0.940282 0.309718 0.940282 Zr\n0.059718 0.059718 0.690282 Zr\n0.690282 0.059718 0.690282 Zr\n0.690282 0.690283 0.059718 Zr\n0.940282 0.309718 0.309717 Zr\n0.500000 0.500000 0.500000 Zr\n0.709407 0.371779 0.709407 Cu\n0.709407 0.709408 0.371778 Cu\n0.371778 0.709408 0.709407 Cu\n0.290593 0.290593 0.290593 Cu\n0.290593 0.290593 0.628221 Cu\n0.628221 0.290593 0.290592 Cu\n0.290592 0.628222 0.290592 Cu\n0.709407 0.709408 0.709407 Cu\n",
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"formula_reduced": "Zr2Cu",
"formula_anonymous": "AB2",
"energy_above_hull": 2.393986483333334,
"spacegroup": 227
},
{
"id": "jvasp-5392",
"created_at": "2022-09-04T14:38:15.763168Z",
"updated_at": "2022-09-04T14:38:15.763196Z",
"structure_string": "Nb4 Cl12 O4\n1.0\n10.922691 0.000000 0.000000\n0.000000 10.922691 0.000000\n0.000000 0.000000 3.860050\nNb Cl O\n4 12 4\ndirect\n0.871567 0.871567 0.000000 Nb\n0.371567 0.628433 0.500000 Nb\n0.628433 0.371567 0.500000 Nb\n0.128433 0.128433 0.000000 Nb\n0.661842 0.891305 0.000000 Cl\n0.338158 0.108695 0.000000 Cl\n0.608695 0.161842 0.500000 Cl\n0.391305 0.838158 0.500000 Cl\n0.891305 0.661842 0.000000 Cl\n0.161842 0.608695 0.500000 Cl\n0.838158 0.391305 0.500000 Cl\n0.108695 0.338158 0.000000 Cl\n0.107272 0.892728 0.000000 Cl\n0.392728 0.392728 0.500000 Cl\n0.607272 0.607272 0.500000 Cl\n0.892728 0.107272 0.000000 Cl\n0.386047 0.613953 0.000000 O\n0.113953 0.113953 0.500000 O\n0.886047 0.886047 0.500000 O\n0.613953 0.386047 0.000000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"Cl",
"O"
],
"chemical_system": "Cl-Nb-O",
"density": 3.1047729265398702,
"density_atomic": 0.043428794059858875,
"volume": 460.5239549694508,
"volume_molar": 13.866700400889671,
"formula_full": "Nb4 Cl12 O4",
"formula_reduced": "NbCl3O",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.4094150204999998,
"spacegroup": 136
}
]
}