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{
"id": "jvasp-112118",
"created_at": "2022-09-04T14:38:42.728773Z",
"updated_at": "2022-09-04T14:38:42.728807Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.983606 0.101715 0.447062\n1.088914 4.288569 0.573912\n0.230135 -0.074990 15.660498\nCd H C O\n1 18 11 4\ndirect\n0.042472 0.940553 0.144939 Cd\n0.907798 0.670362 0.485841 H\n0.183625 0.216676 0.397842 H\n0.933116 0.283720 0.883779 H\n0.213563 0.363004 0.741124 H\n0.100165 0.728307 0.679572 H\n0.950822 0.109023 0.548441 H\n0.322429 0.107114 0.597956 H\n0.313136 0.637461 0.523623 H\n0.536042 0.290224 0.845530 H\n0.211054 0.719369 0.937506 H\n0.608494 0.760359 0.964456 H\n0.495693 0.831607 0.770662 H\n0.866518 0.839814 0.818958 H\n0.720862 0.217998 0.688502 H\n0.609144 0.583328 0.626998 H\n0.166225 0.771427 0.333984 H\n0.570148 0.732199 0.370562 H\n0.591848 0.178717 0.435702 H\n0.484078 0.356692 0.027112 C\n0.482052 0.588843 0.947400 C\n0.680177 0.440009 0.866365 C\n0.745989 0.682704 0.792558 C\n0.991556 0.543783 0.715423 C\n0.343349 0.349017 0.420623 C\n0.075397 0.261423 0.575624 C\n0.155660 0.500059 0.502286 C\n0.410964 0.596051 0.348803 C\n0.605106 0.481121 0.264563 C\n0.830630 0.401799 0.652638 C\n0.236181 0.416809 0.088013 O\n0.575002 0.683436 0.196911 O\n0.800367 0.203442 0.264465 O\n0.736866 0.107466 0.030218 O\n",
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{
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"created_at": "2022-09-04T14:38:42.722593Z",
"updated_at": "2022-09-04T14:38:42.722620Z",
"structure_string": "Li6 Si2 Ni6 O16\n1.0\n5.029030 -0.012362 0.000002\n-1.301772 9.463353 0.000007\n-0.000000 -0.000000 5.551767\nLi Si Ni O\n6 2 6 16\ndirect\n0.000000 0.000000 0.499999 Li\n0.500000 0.499999 0.500000 Li\n0.500001 0.000000 0.244124 Li\n-0.000002 0.500000 0.244123 Li\n0.500001 0.000000 0.755876 Li\n-0.000001 0.500000 0.755877 Li\n0.750000 0.250000 -0.000000 Si\n0.250000 0.750000 0.000000 Si\n0.250000 0.250000 0.753918 Ni\n0.250000 0.250000 0.246084 Ni\n0.250001 0.749999 0.500001 Ni\n0.750000 0.750000 0.753917 Ni\n0.750000 0.750000 0.246084 Ni\n0.750001 0.250000 0.500000 Ni\n0.140712 0.858140 0.760139 O\n0.640712 0.358141 0.760141 O\n0.359287 0.641859 0.239862 O\n0.859288 0.141860 0.239860 O\n0.140712 0.858140 0.239862 O\n0.640712 0.358140 0.239860 O\n0.623495 0.860331 0.500001 O\n0.420244 0.148465 0.000001 O\n0.876505 0.639669 0.500000 O\n0.376501 0.139670 0.500001 O\n0.579756 0.851534 0.000000 O\n0.079758 0.351535 0.000000 O\n0.920243 0.648465 0.000000 O\n0.859289 0.141860 0.760140 O\n0.123499 0.360330 0.500000 O\n0.359288 0.641860 0.760138 O\n",
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"formula_full": "Li6 Si2 Ni6 O16",
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{
"id": "jvasp-116869",
"created_at": "2022-09-04T14:38:46.017553Z",
"updated_at": "2022-09-04T14:38:46.017580Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.817048 0.000142 2.476994\n-2.414046 5.568852 1.469493\n-0.011345 0.000543 5.417085\nLi Fe P O\n2 2 2 8\ndirect\n0.437095 0.249976 0.436971 Li\n0.187095 0.750021 0.186933 Li\n0.808247 0.249994 0.808198 Fe\n0.558253 0.750004 0.558195 Fe\n0.129492 0.250010 0.129512 P\n0.879488 0.749988 0.879526 P\n0.797735 0.090977 0.245908 O\n0.322551 0.103675 0.133980 O\n0.737769 0.603720 0.218889 O\n0.836728 0.590899 0.706931 O\n0.134052 0.396292 0.322587 O\n0.245822 0.409085 0.797819 O\n0.706788 0.909039 0.836874 O\n0.218886 0.896309 0.737666 O\n",
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{
"id": "jvasp-45577",
"created_at": "2022-09-04T14:37:28.219562Z",
"updated_at": "2022-09-04T14:37:28.219571Z",
"structure_string": "Mg2 Ni2 Ge4 O12\n1.0\n5.113223 -0.217625 0.908672\n1.050079 6.467582 0.611204\n-0.286781 -0.044294 6.574317\nMg Ni Ge O\n2 2 4 12\ndirect\n0.750000 0.266652 0.733348 Mg\n0.250000 0.733348 0.266651 Mg\n0.750000 0.909318 0.090680 Ni\n0.250000 0.090681 0.909319 Ni\n0.795232 0.397161 0.205596 Ge\n0.704768 0.794403 0.602838 Ge\n0.204768 0.602839 0.794403 Ge\n0.295232 0.205597 0.397162 Ge\n0.628077 0.975343 0.794987 O\n0.871923 0.205012 0.024656 O\n0.617317 0.629376 0.136469 O\n0.882683 0.863530 0.370623 O\n0.382683 0.370624 0.863530 O\n0.894410 0.564291 0.708733 O\n0.105590 0.435709 0.291267 O\n0.394410 0.708733 0.564291 O\n0.128077 0.794987 0.975343 O\n0.605590 0.291267 0.435709 O\n0.117317 0.136470 0.629377 O\n0.371923 0.024656 0.205013 O\n",
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{
"id": "jvasp-57518",
"created_at": "2022-09-04T14:37:28.803373Z",
"updated_at": "2022-09-04T14:37:28.803389Z",
"structure_string": "Sr2 Ca2 C4 O12\n1.0\n5.290251 0.000000 0.000000\n0.000000 6.432407 0.000000\n0.000000 0.000000 7.315047\nSr Ca C O\n2 2 4 12\ndirect\n0.000000 0.112407 0.255679 Sr\n0.000000 0.887594 0.755680 Sr\n0.500000 0.482120 0.549420 Ca\n0.500000 0.517880 0.049420 Ca\n0.500000 0.962269 0.076696 C\n0.500000 0.037731 0.576696 C\n0.000000 0.587619 0.338053 C\n0.000000 0.412381 0.838053 C\n0.000000 0.241114 0.924481 O\n0.210757 0.506912 0.795769 O\n0.500000 0.151979 0.134371 O\n0.711475 0.137319 0.551882 O\n0.711475 0.862681 0.051882 O\n0.288524 0.862681 0.051882 O\n0.210757 0.493088 0.295768 O\n0.789242 0.506912 0.795769 O\n0.500000 0.848021 0.634371 O\n0.789242 0.493088 0.295768 O\n0.000000 0.758886 0.424480 O\n0.288524 0.137319 0.551882 O\n",
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"formula_full": "Sr2 Ca2 C4 O12",
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"spacegroup": 26
},
{
"id": "jvasp-29522",
"created_at": "2022-09-04T14:37:08.872477Z",
"updated_at": "2022-09-04T14:37:08.872496Z",
"structure_string": "V2 Te2 O7 F2\n1.0\n4.836173 -0.062334 -0.173749\n-0.197752 4.700901 -1.690451\n-0.015259 0.031607 7.274469\nV Te O F\n2 2 7 2\ndirect\n0.782397 0.377938 0.379860 V\n0.217603 0.622063 0.620141 V\n0.705433 0.271525 0.838505 Te\n0.294567 0.728477 0.161495 Te\n0.126143 0.930364 0.767944 O\n0.084501 0.635619 0.372857 O\n0.873857 0.069637 0.232057 O\n0.472615 0.581649 0.846959 O\n0.527385 0.418352 0.153041 O\n0.915499 0.364382 0.627143 O\n0.000000 0.500000 0.000000 O\n0.423265 0.246148 0.464902 F\n0.576735 0.753853 0.535098 F\n",
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"formula_full": "V2 Te2 O7 F2",
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{
"id": "jvasp-47885",
"created_at": "2022-09-04T14:37:06.193566Z",
"updated_at": "2022-09-04T14:37:06.193580Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.598137 0.000000 0.000000\n0.000000 5.885690 0.000000\n0.000000 0.000000 9.990649\nLi Co Si O\n4 4 4 16\ndirect\n0.019371 0.006527 0.220829 Li\n0.480629 0.006527 0.720829 Li\n0.519371 0.506527 0.279171 Li\n0.980630 0.506527 0.779171 Li\n-0.000002 0.256525 0.500002 Co\n0.500002 0.256525 0.000001 Co\n0.499998 0.756524 -0.000001 Co\n0.000002 0.756524 0.499999 Co\n0.922799 0.006529 0.912504 Si\n0.577202 0.006529 0.412504 Si\n0.422799 0.506529 0.587497 Si\n0.077202 0.506529 0.087497 Si\n0.778321 0.238887 0.852280 O\n0.782653 0.506531 0.581356 O\n0.717348 0.506531 0.081356 O\n0.721680 0.238887 0.352280 O\n0.721680 0.774172 0.352279 O\n0.760515 0.006531 0.561995 O\n0.239486 0.506531 0.438005 O\n0.221679 0.274172 0.147721 O\n0.278321 0.738887 0.647720 O\n0.282652 0.006531 0.918644 O\n0.217348 0.006531 0.418644 O\n0.221679 0.738887 0.147720 O\n0.778321 0.774172 0.852279 O\n0.260515 0.506531 0.938005 O\n0.278321 0.274172 0.647721 O\n0.739486 0.006531 0.061995 O\n",
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"formula_full": "Li4 Co4 Si4 O16",
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"created_at": "2022-09-04T14:37:08.881174Z",
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"structure_string": "Bi4 Te4 W2 O20\n1.0\n5.632874 0.000000 -0.000000\n-2.816437 6.283831 -0.085120\n-0.000000 0.026467 12.306690\nBi Te W O\n4 4 2 20\ndirect\n0.154925 0.813916 0.452623 Bi\n0.658991 0.813916 0.952623 Bi\n0.341008 0.186084 0.047376 Bi\n0.845074 0.186084 0.547377 Bi\n0.459913 0.389916 0.357160 Te\n0.540086 0.610084 0.642840 Te\n0.930002 0.389916 0.857160 Te\n0.069997 0.610084 0.142840 Te\n0.810861 0.000000 0.250000 W\n0.189139 0.000000 0.750000 W\n0.501822 0.221545 0.738281 O\n0.906486 0.006310 0.399074 O\n0.772985 0.559174 0.049318 O\n0.280275 0.778455 0.761719 O\n0.985178 0.763067 0.256594 O\n0.227014 0.440826 0.950682 O\n0.684337 0.155269 0.938369 O\n0.498177 0.778455 0.261719 O\n0.014821 0.236933 0.743406 O\n0.213809 0.440826 0.450682 O\n0.093513 0.993690 0.600926 O\n0.099823 0.006310 0.899074 O\n0.777887 0.763067 0.756594 O\n0.470931 0.155269 0.438369 O\n0.222112 0.236933 0.243406 O\n0.900176 0.993690 0.100926 O\n0.529068 0.844732 0.561631 O\n0.315662 0.844731 0.061631 O\n0.786190 0.559175 0.549318 O\n0.719724 0.221545 0.238281 O\n",
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{
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"created_at": "2022-09-04T14:37:16.265527Z",
"updated_at": "2022-09-04T14:37:16.265547Z",
"structure_string": "Na4 Al2 Zn2 F14\n1.0\n6.193893 -0.000000 3.520595\n2.133160 6.004192 3.455919\n-0.022644 0.003407 7.248693\nNa Al Zn F\n4 2 2 14\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 -0.000000 Na\n0.500000 0.500000 0.499999 Na\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 -0.000000 Al\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.499999 Zn\n0.201434 0.049035 0.174899 F\n0.701434 0.674899 0.549034 F\n0.574632 0.049035 0.174898 F\n0.250000 0.873164 0.626836 F\n0.750000 0.126836 0.373163 F\n0.798566 0.950966 0.825100 F\n0.925367 0.325101 0.450965 F\n0.074633 0.674899 0.549034 F\n0.582867 0.694282 0.139984 F\n0.298566 0.325101 0.450965 F\n0.082867 0.639984 0.194282 F\n0.425368 0.950966 0.825101 F\n0.417133 0.305718 0.860015 F\n0.917133 0.360016 0.805717 F\n",
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{
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"created_at": "2022-09-04T14:37:06.200982Z",
"updated_at": "2022-09-04T14:37:06.200992Z",
"structure_string": "K2 Na4 B2 O6\n1.0\n5.582349 0.000000 0.000000\n0.000000 5.611800 0.000000\n0.000000 0.000000 6.006990\nK Na B O\n2 4 2 6\ndirect\n0.918858 0.500000 0.000000 K\n0.081142 0.000000 0.500000 K\n0.373870 0.500000 0.270242 Na\n0.373870 0.500000 0.729758 Na\n0.626131 0.000000 0.229758 Na\n0.626131 0.000000 0.770242 Na\n0.796537 0.500000 0.500000 B\n0.203463 0.000000 0.000000 B\n0.665460 0.287069 0.500000 O\n0.334541 0.212931 0.000000 O\n0.044813 0.500000 0.500000 O\n0.955188 0.000000 0.000000 O\n0.334541 0.787069 0.000000 O\n0.665460 0.712931 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:37:28.235058Z",
"updated_at": "2022-09-04T14:37:28.235081Z",
"structure_string": "Te2 Mo2 W1 Se4\n1.0\n3.405283 -0.000540 -0.001245\n-1.702263 2.946101 -0.136943\n0.010262 -1.022129 20.470708\nTe Mo W Se\n2 2 1 4\ndirect\n0.525050 0.049875 -0.077057 Te\n0.586477 0.173091 0.106747 Te\n0.222430 0.444790 0.014789 Mo\n0.668901 0.337632 0.353042 Mo\n0.441988 0.884198 0.673088 W\n0.362551 0.725092 0.433784 Se\n0.748185 0.496450 0.591972 Se\n0.802452 0.605287 0.754254 Se\n0.308563 0.616781 0.272222 Se\n",
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{
"id": "jvasp-47706",
"created_at": "2022-09-04T14:37:28.121647Z",
"updated_at": "2022-09-04T14:37:28.121667Z",
"structure_string": "Li1 Co1 Si1 O4\n1.0\n-0.000000 4.424258 -0.000000\n2.212128 -2.212129 4.276360\n4.424258 0.000000 -0.000000\nLi Co Si O\n1 1 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.750000 0.500000 0.750001 Co\n0.000000 0.000000 0.000000 Si\n0.351143 0.215817 0.084639 O\n0.699545 0.784183 0.351143 O\n0.864675 0.215817 0.699545 O\n0.084639 0.784183 0.864675 O\n",
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"density": 3.1335284132962986,
"density_atomic": 0.08362630184820345,
"volume": 83.70572230619787,
"volume_molar": 7.201252030648505,
"formula_full": "Li1 Co1 Si1 O4",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4443305,
"spacegroup": 82
}
]
}