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{
"id": "jvasp-42683",
"created_at": "2022-09-04T14:37:30.451150Z",
"updated_at": "2022-09-04T14:37:30.451172Z",
"structure_string": "Fe6 O8 F4\n1.0\n4.403454 0.001825 -0.002588\n0.001825 4.403454 -0.002588\n-0.002872 -0.002872 8.692314\nFe O F\n6 8 4\ndirect\n0.983449 0.960813 0.008793 Fe\n0.039186 0.016549 0.324540 Fe\n0.016385 0.983614 0.666666 Fe\n0.508100 0.491898 0.166667 Fe\n0.488234 0.530743 0.826365 Fe\n0.469256 0.511764 0.506967 Fe\n0.810220 0.189778 0.166667 O\n0.693656 0.703056 0.666922 O\n0.688851 0.683493 0.998774 O\n0.296943 0.306343 0.666411 O\n0.191543 0.805526 0.835206 O\n0.194472 0.808455 0.498126 O\n0.204239 0.795759 0.166667 O\n0.316506 0.311147 0.334559 O\n0.792054 0.195848 0.837448 F\n0.295640 0.292898 0.998891 F\n0.707100 0.704359 0.334441 F\n0.804151 0.207945 0.495884 F\n",
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{
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"structure_string": "Li3 Fe3 O8\n1.0\n4.949538 0.045802 2.981427\n1.706825 4.646157 2.981427\n0.064978 0.045802 5.777769\nLi Fe O\n3 3 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.379216 0.379216 0.379216 Li\n0.620784 0.620784 0.620785 Li\n-0.000001 0.500000 0.000000 Fe\n0.500000 -0.000000 0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n0.249196 0.249196 0.789809 O\n0.789809 0.249196 0.249197 O\n0.249195 0.789809 0.249197 O\n0.761705 0.761705 0.761706 O\n0.750804 0.750804 0.210192 O\n0.210191 0.750804 0.750805 O\n0.750804 0.210191 0.750805 O\n0.238295 0.238295 0.238295 O\n",
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{
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"updated_at": "2022-09-04T14:35:50.595425Z",
"structure_string": "Co6 B4 O12\n1.0\n4.618195 -0.000000 0.000000\n0.000000 5.417994 0.000000\n0.000000 0.000000 8.230972\nCo B O\n6 4 12\ndirect\n0.000000 0.000000 0.000000 Co\n0.499999 0.000000 0.324430 Co\n0.000000 0.499999 0.175570 Co\n0.499999 0.000000 0.675569 Co\n0.000000 0.499999 0.824430 Co\n0.499999 0.499999 0.500000 Co\n0.039364 0.249044 0.500000 B\n0.539363 0.250955 0.000000 B\n0.960634 0.750955 0.500000 B\n0.460635 0.749043 0.000000 B\n0.307869 0.794763 0.142535 O\n0.807869 0.705234 0.642535 O\n0.192130 0.294763 0.642535 O\n0.807869 0.705234 0.357463 O\n0.192130 0.294763 0.357463 O\n0.250647 0.815254 0.500000 O\n0.750646 0.684745 0.000000 O\n0.692132 0.205236 0.142535 O\n0.749351 0.184745 0.500000 O\n0.692132 0.205236 0.857463 O\n0.307869 0.794763 0.857463 O\n0.249352 0.315255 0.000000 O\n",
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{
"id": "jvasp-50720",
"created_at": "2022-09-04T14:35:48.805271Z",
"updated_at": "2022-09-04T14:35:48.805291Z",
"structure_string": "Li6 Cu2 F8\n1.0\n2.843226 -0.001044 0.392161\n-1.422363 -2.484939 -0.197788\n-2.785888 0.015824 -21.579442\nLi Cu F\n6 2 8\ndirect\n0.000612 0.999392 -0.000007 Li\n0.999386 0.000648 0.500006 Li\n0.886606 0.333820 0.610615 Li\n0.446693 0.332725 0.889385 Li\n0.554478 0.666158 0.110606 Li\n0.112232 0.667375 0.389395 Li\n0.500009 0.000117 0.249998 Cu\n0.499993 -0.000077 0.750001 Cu\n0.676729 0.000669 0.338095 F\n0.777068 0.332769 0.055061 F\n0.556292 0.334015 0.444940 F\n0.677769 -0.000609 0.838093 F\n0.323314 -0.000428 0.161902 F\n0.442527 0.667237 0.555073 F\n0.322186 0.000440 0.661909 F\n0.224118 0.666053 0.944927 F\n",
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"elements": [
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"volume": 149.78070934071243,
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{
"id": "jvasp-46642",
"created_at": "2022-09-04T14:38:15.901369Z",
"updated_at": "2022-09-04T14:38:15.901389Z",
"structure_string": "Li4 V2 Cr3 Fe3 O16\n1.0\n5.693578 -0.012893 0.000850\n-2.857894 4.950010 0.000064\n0.001146 0.000523 9.311598\nLi V Cr Fe O\n4 2 3 3 16\ndirect\n0.343996 0.672007 0.891123 Li\n0.990189 0.995108 0.995884 Li\n0.987206 0.993618 0.494398 Li\n0.675571 0.337795 0.396464 Li\n0.335948 0.667986 0.497635 V\n0.673219 0.336622 0.993200 V\n0.179411 0.833294 0.214562 Cr\n0.179414 0.346137 0.214565 Cr\n0.336730 0.168375 0.714441 Cr\n0.829950 0.177968 0.714836 Fe\n0.647821 0.823919 0.212842 Fe\n0.829948 0.651999 0.714834 Fe\n0.339166 0.169600 0.095463 O\n0.826352 0.661442 0.099901 O\n0.668663 0.334342 0.603855 O\n0.520969 0.042426 0.840061 O\n0.520967 0.478563 0.840056 O\n0.659600 0.829809 0.601535 O\n0.486823 0.523127 0.344276 O\n0.045706 0.522861 0.341194 O\n0.165230 0.336705 0.595829 O\n0.986883 0.993448 0.807217 O\n0.992419 0.996219 0.304348 O\n0.332906 0.666466 0.097193 O\n0.966532 0.483275 0.842115 O\n0.165233 0.828543 0.595831 O\n0.486822 0.963712 0.344272 O\n0.826355 0.164937 0.099904 O\n",
"nsites": 28,
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"elements": [
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"formula_full": "Li4 V2 Cr3 Fe3 O16",
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{
"id": "jvasp-112202",
"created_at": "2022-09-04T14:38:45.572543Z",
"updated_at": "2022-09-04T14:38:45.572572Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.493628 0.122147 1.562128\n0.488003 5.774428 2.247119\n0.124896 -0.029411 6.539599\nSn H C F\n2 8 4 4\ndirect\n0.698331 0.496390 0.463159 Sn\n0.936795 -0.002703 0.937927 Sn\n0.012761 0.652294 0.766593 H\n0.622271 0.841327 0.634590 H\n0.503083 0.586728 0.862281 H\n0.131952 0.906874 0.538872 H\n0.539630 0.145695 0.400048 H\n0.115722 0.091047 0.230283 H\n0.095442 0.347949 0.001121 H\n0.519322 0.402586 0.170879 H\n0.479502 0.701507 0.695933 C\n0.155551 0.792107 0.705219 C\n0.666435 0.286556 0.271003 C\n0.968627 0.207084 0.130150 C\n0.561993 0.831883 0.185789 F\n0.573615 0.153028 0.793872 F\n0.073200 0.661695 0.215397 F\n0.061457 0.340518 0.607307 F\n",
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{
"id": "jvasp-63134",
"created_at": "2022-09-04T14:35:43.946558Z",
"updated_at": "2022-09-04T14:35:43.946585Z",
"structure_string": "Li6 Cu1 B4 O10\n1.0\n4.715464 -0.092307 -0.013840\n1.540149 6.074883 -0.029432\n2.313896 0.573689 6.818345\nLi Cu B O\n6 1 4 10\ndirect\n0.452662 0.633175 0.282560 Li\n0.523278 0.146445 0.219648 Li\n0.868789 0.373272 0.439925 Li\n0.946829 0.837427 0.341906 Li\n0.742165 0.834376 0.001629 Li\n0.893249 0.971187 0.629099 Li\n0.751318 0.327446 0.842012 Cu\n0.388739 0.114680 0.615067 B\n0.220990 0.016660 0.988528 B\n0.131504 0.538748 0.060099 B\n0.280613 0.610435 0.679523 B\n0.442578 0.026972 0.800370 O\n0.100543 0.208687 0.608790 O\n0.915874 0.087788 0.010470 O\n0.406428 0.423418 0.077821 O\n0.571623 0.500549 0.652054 O\n0.078217 0.619572 0.876154 O\n0.887611 0.598055 0.218173 O\n0.168868 0.717090 0.532949 O\n0.328414 0.922512 0.141441 O\n0.639907 0.090098 0.456290 O\n",
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],
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{
"id": "jvasp-62327",
"created_at": "2022-09-04T14:35:42.848609Z",
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"structure_string": "Na2 Al2 B2 P4 H6 O20\n1.0\n4.001468 5.214294 -0.002673\n-4.001468 5.214294 -0.002673\n0.000000 4.126659 8.072413\nNa Al B P H O\n2 2 2 4 6 20\ndirect\n0.135133 0.864866 0.250000 Na\n0.864866 0.135134 0.750000 Na\n-0.000000 0.500000 0.000000 Al\n0.500000 -0.000000 0.500000 Al\n0.530917 0.469082 0.250000 B\n0.469082 0.530917 0.750000 B\n0.289867 0.156529 0.819333 P\n0.843470 0.710132 0.680667 P\n0.156529 0.289867 0.319334 P\n0.710132 0.843470 0.180667 P\n-0.000000 0.500000 0.500000 H\n0.314005 0.676276 0.565538 H\n0.676276 0.314004 0.065538 H\n0.685995 0.323723 0.434462 H\n0.323723 0.685995 0.934462 H\n0.500000 -0.000000 0.000000 H\n0.635303 0.042467 0.043492 O\n0.957532 0.364696 0.456508 O\n0.364696 0.957532 0.956508 O\n0.042467 0.635303 0.543492 O\n0.933291 0.715287 0.108885 O\n0.284712 0.066708 0.391116 O\n0.066708 0.284712 0.891115 O\n0.715287 0.933291 0.608885 O\n0.078805 0.274495 0.184841 O\n0.274495 0.078805 0.684841 O\n0.921195 0.725504 0.815160 O\n0.528204 0.689193 0.256572 O\n0.310806 0.471795 0.243428 O\n0.689193 0.528204 0.756572 O\n0.432700 0.700661 0.597640 O\n0.299339 0.567299 0.902360 O\n0.567299 0.299338 0.402360 O\n0.700661 0.432700 0.097641 O\n0.725504 0.921194 0.315160 O\n0.471795 0.310806 0.743428 O\n",
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{
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"created_at": "2022-09-04T14:37:41.312200Z",
"updated_at": "2022-09-04T14:37:41.312211Z",
"structure_string": "Zn6 B14 Cl2 O26\n1.0\n7.441320 -0.004019 4.310332\n2.482598 7.014981 4.310332\n-0.005689 -0.004019 8.599545\nZn B Cl O\n6 14 2 26\ndirect\n0.471649 0.472979 0.034311 Zn\n0.472980 0.034311 0.471648 Zn\n0.972980 0.971648 0.534310 Zn\n0.534311 0.972979 0.971648 Zn\n0.971649 0.534311 0.972979 Zn\n0.034311 0.471648 0.472979 Zn\n0.747423 0.747827 0.253869 B\n0.747828 0.253869 0.747422 B\n0.253870 0.747423 0.747827 B\n0.753870 0.247827 0.247423 B\n0.573519 0.573586 0.267179 B\n0.247423 0.753869 0.247827 B\n0.073519 0.767179 0.073586 B\n0.073586 0.073519 0.767179 B\n0.602627 0.602626 0.602626 B\n0.102627 0.102627 0.102627 B\n0.573586 0.267179 0.573519 B\n0.267179 0.573519 0.573586 B\n0.247828 0.247423 0.753869 B\n0.767179 0.073586 0.073519 B\n0.266525 0.266525 0.266525 Cl\n0.766525 0.766525 0.766524 Cl\n0.935745 0.701382 0.254445 O\n0.435745 0.754445 0.201382 O\n0.201382 0.435745 0.754445 O\n0.191170 0.610367 0.434500 O\n0.110367 0.691169 0.934500 O\n0.934500 0.110367 0.691169 O\n0.691170 0.934500 0.110367 O\n0.754445 0.201382 0.435744 O\n0.701382 0.254445 0.935744 O\n0.445087 0.605382 0.765306 O\n0.605382 0.765306 0.445087 O\n0.765306 0.445087 0.605381 O\n0.265306 0.105382 0.945087 O\n0.105382 0.945087 0.265306 O\n0.945087 0.265306 0.105381 O\n0.989032 0.989031 0.989030 O\n0.750834 0.598679 0.214575 O\n0.598679 0.214576 0.750834 O\n0.214576 0.750834 0.598678 O\n0.098679 0.250834 0.714575 O\n0.250834 0.714576 0.098679 O\n0.714576 0.098679 0.250834 O\n0.610367 0.434500 0.191169 O\n0.434500 0.191169 0.610367 O\n0.254445 0.935745 0.701382 O\n0.489031 0.489031 0.489031 O\n",
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"formula_full": "Zn6 B14 Cl2 O26",
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{
"id": "jvasp-43016",
"created_at": "2022-09-04T14:38:16.332393Z",
"updated_at": "2022-09-04T14:38:16.332417Z",
"structure_string": "Li2 Fe2 Ni2 O8\n1.0\n5.742663 0.000000 0.000000\n2.871331 4.949848 0.083718\n2.871331 1.728880 4.638856\nLi Fe Ni O\n2 2 2 8\ndirect\n0.123170 0.126830 0.126830 Li\n0.876829 0.873170 0.873171 Li\n0.500000 -0.000000 0.500000 Fe\n0.499999 0.500000 0.000000 Fe\n-0.000000 0.500000 0.500001 Ni\n0.499999 0.500000 0.500001 Ni\n0.264127 0.262762 0.262763 O\n0.267874 0.253887 0.710364 O\n0.267874 0.710363 0.253888 O\n0.710348 0.262762 0.262763 O\n0.289651 0.737238 0.737239 O\n0.732124 0.746113 0.289637 O\n0.732124 0.289636 0.746114 O\n0.735872 0.737238 0.737239 O\n",
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],
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"volume": 131.02973132956666,
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{
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"created_at": "2022-09-04T14:36:48.127595Z",
"updated_at": "2022-09-04T14:36:48.127619Z",
"structure_string": "Sn1 H18 C10 O4\n1.0\n5.153430 -0.027427 -0.137901\n-0.065008 6.363885 -1.189401\n-0.155731 0.197830 9.384912\nSn H C O\n1 18 10 4\ndirect\n0.723986 0.328315 0.679467 Sn\n0.144310 0.934302 0.251713 H\n0.032457 0.204392 0.463505 H\n0.804870 0.483338 0.959771 H\n0.923850 0.671707 0.853646 H\n0.108033 0.440079 0.873117 H\n0.099340 0.709010 0.118647 H\n0.816430 0.989632 0.481197 H\n0.274178 0.491784 0.306424 H\n0.702933 0.202380 0.392563 H\n0.113229 0.792659 0.557142 H\n0.376771 0.903021 0.476976 H\n0.453525 0.741473 0.887973 H\n0.227958 0.943908 0.934503 H\n0.513086 0.107074 0.140866 H\n0.779303 0.956230 0.075286 H\n0.622895 0.819420 0.281474 H\n0.560154 0.630340 0.126604 H\n0.968129 0.603177 0.340926 H\n0.502450 0.786588 0.180590 C\n0.568202 0.950249 0.086386 C\n0.435232 0.908097 0.933977 C\n0.276292 0.756355 0.486881 C\n0.174545 0.642137 0.335044 C\n0.565883 0.034806 0.835215 C\n0.461619 0.622464 0.556794 C\n0.831950 0.157052 0.477646 C\n0.914644 0.506892 0.866230 C\n0.216328 0.774917 0.216441 C\n0.364954 0.476717 0.620996 O\n0.423709 0.161469 0.771376 O\n0.806398 0.026712 0.816463 O\n0.704869 0.639801 0.551414 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 1.7256805454880808,
"density_atomic": 0.10685077829781564,
"volume": 308.8419244642472,
"volume_molar": 5.636028914281772,
"formula_full": "Sn1 H18 C10 O4",
"formula_reduced": "SnH18(C5O2)2",
"formula_anonymous": "AB4C10D18",
"energy_above_hull": 4.552987445454545,
"spacegroup": 1
},
{
"id": "jvasp-85646",
"created_at": "2022-09-04T14:35:56.181220Z",
"updated_at": "2022-09-04T14:35:56.181240Z",
"structure_string": "H8 S2 N4 O4\n1.0\n4.473350 8.366970 -0.000315\n0.000114 8.366810 2.249906\n4.473285 -0.000125 2.250698\nH S N O\n8 2 4 4\ndirect\n0.686200 0.707134 0.098262 H\n0.510196 0.099500 0.705875 H\n0.151930 0.741421 0.564048 H\n0.544352 0.565373 0.740070 H\n0.407946 0.879865 0.049442 H\n0.664531 0.050727 0.878576 H\n0.200777 0.587044 0.842274 H\n0.371644 0.843615 0.585690 H\n0.989586 0.011978 0.010602 S\n0.239629 0.261926 0.260629 S\n0.436158 0.919413 0.192307 N\n0.453918 0.193578 0.918117 N\n0.057906 0.797680 0.814069 N\n0.332094 0.815417 0.796316 N\n0.919793 0.515676 0.331635 O\n0.234809 0.332869 0.514293 O\n0.918615 0.016850 0.330403 O\n0.735884 0.331802 0.015459 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S",
"density": 1.8947428731327125,
"density_atomic": 0.10685130149113767,
"volume": 168.45840667175153,
"volume_molar": 5.636001317681172,
"formula_full": "H8 S2 N4 O4",
"formula_reduced": "H4S(NO)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 3.531737055555556,
"spacegroup": 43
}
]
}