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{
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"results": [
{
"id": "jvasp-117128",
"created_at": "2022-09-04T14:38:46.311535Z",
"updated_at": "2022-09-04T14:38:46.311555Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n4.744310 -0.020120 -1.605130\n-0.355502 5.571451 -1.053197\n-0.008434 -0.016689 7.512637\nLi Mn Co O\n7 4 1 12\ndirect\n0.489652 0.248967 0.991847 Li\n0.508976 0.580757 0.335625 Li\n0.493450 0.748936 0.997815 Li\n0.516322 0.091269 0.345391 Li\n0.500170 0.930416 0.667512 Li\n0.492625 0.401631 0.663580 Li\n-0.000244 0.167977 0.664315 Li\n0.999480 0.002137 -0.004021 Mn\n0.995631 0.664320 0.666012 Mn\n-0.001972 0.495744 0.994178 Mn\n0.004362 0.838139 0.341332 Mn\n0.002513 0.332458 0.336165 Co\n0.227412 0.946886 0.835479 O\n0.221901 0.289830 0.157244 O\n0.229169 0.470052 0.835224 O\n0.220917 0.788185 0.159927 O\n0.223520 0.624051 0.495713 O\n0.232423 0.116180 0.483160 O\n0.782076 0.546251 0.172656 O\n0.770877 0.863960 0.497844 O\n0.781414 0.041643 0.174541 O\n0.773620 0.389335 0.502088 O\n0.765383 0.211354 0.849309 O\n0.770338 0.709518 0.837071 O\n",
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],
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"formula_anonymous": "AB4C7D12",
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{
"id": "jvasp-104167",
"created_at": "2022-09-04T14:36:56.826449Z",
"updated_at": "2022-09-04T14:36:56.826469Z",
"structure_string": "H16 C14 N4\n1.0\n3.926393 -0.101890 0.987534\n-0.181987 5.818197 -1.127355\n0.320911 0.144846 12.361983\nH C N\n16 14 4\ndirect\n0.509260 0.380287 0.097655 H\n0.146339 0.625037 0.724601 H\n0.146341 0.125036 0.224601 H\n0.618175 0.323324 0.315547 H\n0.618173 0.823325 0.815548 H\n0.287825 0.565519 0.944586 H\n-0.002950 0.008681 0.626234 H\n-0.002949 0.508681 0.126235 H\n0.287826 0.065519 0.444586 H\n0.832808 0.433936 0.916689 H\n0.298758 0.803323 0.280700 H\n0.298758 0.303323 0.780700 H\n0.125985 0.519833 0.288676 H\n0.125985 0.019834 0.788675 H\n0.509259 0.880288 0.597655 H\n0.832809 0.933936 0.416690 H\n0.186445 0.824856 0.094159 C\n0.250372 0.557495 0.634996 C\n0.250373 0.057495 0.134995 C\n0.452663 0.702324 0.563053 C\n0.452664 0.202324 0.063053 C\n0.186447 0.324857 0.594159 C\n0.591607 0.623663 0.446804 C\n0.067048 0.190674 0.778901 C\n0.324278 0.246685 0.478164 C\n0.324278 0.746686 0.978164 C\n0.518798 0.392519 0.405179 C\n0.518797 0.892519 0.905179 C\n0.067047 0.690675 0.278902 C\n0.591608 0.123664 0.946803 C\n0.996726 0.673922 0.167022 N\n0.790337 0.273206 0.876065 N\n0.790339 0.773206 0.376065 N\n0.996725 0.173923 0.667023 N\n",
"nsites": 34,
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"elements": [
"H",
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"N"
],
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"density_atomic": 0.12100394400055672,
"volume": 280.9825768971925,
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{
"id": "jvasp-112158",
"created_at": "2022-09-04T14:38:45.713022Z",
"updated_at": "2022-09-04T14:38:45.713060Z",
"structure_string": "Hf1 H8 C6 O4\n1.0\n3.802183 -0.113754 0.331442\n-1.204652 4.294279 -1.381796\n-0.047605 0.043140 9.679960\nHf H C O\n1 8 6 4\ndirect\n0.034418 0.864668 0.690704 Hf\n0.785779 0.882797 0.083291 H\n0.312735 0.796484 0.117582 H\n0.804614 0.409195 0.146421 H\n0.321416 0.264646 0.143612 H\n0.061603 -0.001280 0.327313 H\n0.674484 0.134087 0.352754 H\n0.256216 0.643490 0.364031 H\n0.601108 0.500664 0.396796 H\n0.533017 0.686902 0.077730 C\n0.553280 0.481328 0.172647 C\n0.539396 0.641976 0.334884 C\n0.886693 0.105077 0.545193 C\n0.796374 0.977267 0.383882 C\n0.440736 0.521673 0.920126 C\n0.206674 0.246490 0.886218 O\n0.978238 0.430581 0.584893 O\n0.586506 0.982237 0.636927 O\n0.578082 0.672270 0.828120 O\n",
"nsites": 19,
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"elements": [
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"volume_molar": 4.976001921145374,
"formula_full": "Hf1 H8 C6 O4",
"formula_reduced": "HfH8(C3O2)2",
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{
"id": "jvasp-36006",
"created_at": "2022-09-04T14:37:14.870267Z",
"updated_at": "2022-09-04T14:37:14.870285Z",
"structure_string": "V1 N1\n1.0\n2.547130 -0.000000 -0.000000\n-0.000000 2.547130 -0.000000\n0.000000 -0.000000 2.547130\nV N\n1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 N\n",
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"elements": [
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],
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},
{
"id": "jvasp-112157",
"created_at": "2022-09-04T14:38:45.684318Z",
"updated_at": "2022-09-04T14:38:45.684348Z",
"structure_string": "Hf1 H8 C6 O4\n1.0\n3.812525 0.090167 0.184696\n1.301535 4.393978 0.893684\n0.196458 -0.008641 9.443689\nHf H C O\n1 8 6 4\ndirect\n0.036060 0.832713 0.307175 Hf\n0.787448 0.207182 0.914603 H\n0.314438 0.327721 0.880226 H\n0.806263 0.743917 0.851551 H\n0.323053 0.885594 0.854309 H\n0.063233 0.335271 0.670621 H\n0.676050 0.225416 0.645094 H\n0.257880 0.727237 0.633830 H\n0.602791 0.902834 0.601133 H\n0.534678 0.397478 0.920147 C\n0.554939 0.697984 0.825276 C\n0.541063 0.699608 0.663016 C\n0.888371 0.446836 0.452700 C\n0.798010 0.413334 0.614008 C\n0.442307 0.405054 0.077750 C\n0.208202 0.646286 0.111662 O\n0.979980 0.161024 0.412989 O\n0.588181 0.661333 0.360939 O\n0.579613 0.162434 0.169749 O\n",
"nsites": 19,
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"elements": [
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"formula_full": "Hf1 H8 C6 O4",
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},
{
"id": "jvasp-97896",
"created_at": "2022-09-04T14:35:55.492893Z",
"updated_at": "2022-09-04T14:35:55.492920Z",
"structure_string": "Ga2 H26 C8 N4\n1.0\n5.811723 -0.018060 1.734694\n1.296025 6.647275 1.038347\n-0.013930 0.069511 8.551755\nGa H C N\n2 26 8 4\ndirect\n0.443774 0.911468 0.872499 Ga\n0.556226 0.088533 0.127501 Ga\n0.130060 0.868043 0.202920 H\n0.349092 0.155600 0.547304 H\n0.181618 0.925110 0.877064 H\n0.655140 0.587169 0.531405 H\n0.314443 0.485204 0.937249 H\n0.001919 0.405069 0.364700 H\n0.134536 0.300446 0.969618 H\n0.604587 0.230567 0.408770 H\n0.030771 0.227102 0.226110 H\n0.685557 0.514797 0.062751 H\n0.865464 0.699555 0.030383 H\n0.699907 0.252318 0.657587 H\n0.986968 0.854314 0.563474 H\n0.869940 0.131958 0.797080 H\n0.650908 0.844401 0.452696 H\n0.281652 0.384849 0.767074 H\n0.013032 0.145687 0.436526 H\n0.718348 0.615152 0.232926 H\n0.969229 0.772898 0.773890 H\n0.395413 0.769434 0.591230 H\n0.265182 0.608269 0.194749 H\n0.344860 0.412831 0.468596 H\n0.300093 0.747683 0.342414 H\n0.734818 0.391732 0.805252 H\n0.818382 0.074891 0.122937 H\n0.998081 0.594932 0.635300 H\n0.286267 0.756820 0.215811 C\n0.587241 0.743344 0.564176 C\n0.296844 0.347523 0.894155 C\n0.703156 0.652478 0.105846 C\n0.913209 0.749135 0.668366 C\n0.713733 0.243181 0.784190 C\n0.086791 0.250866 0.331634 C\n0.412759 0.256657 0.435824 C\n0.499052 0.815185 0.097824 N\n0.661093 0.775724 0.703662 N\n0.338907 0.224277 0.296339 N\n0.500948 0.184816 0.902176 N\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Ga2 H26 C8 N4",
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},
{
"id": "jvasp-104008",
"created_at": "2022-09-04T14:36:48.977277Z",
"updated_at": "2022-09-04T14:36:48.977304Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.298146 -0.084899 0.184445\n1.841660 4.274635 0.420405\n-0.146680 0.136543 18.727665\nSn H C F\n2 24 12 4\ndirect\n0.064248 0.808992 0.528776 Sn\n0.201100 0.002520 0.024003 Sn\n0.523154 0.121310 0.906698 H\n0.087872 0.348805 0.906793 H\n0.014592 0.822797 0.879524 H\n0.434689 0.705779 0.851147 H\n0.369062 0.268852 0.422814 H\n0.851562 0.782706 0.400139 H\n0.132627 0.980064 0.392689 H\n0.118095 0.400177 0.301513 H\n0.559765 0.225203 0.296343 H\n0.146590 0.926233 0.274500 H\n0.587559 0.753419 0.269095 H\n0.626308 0.477620 0.401930 H\n0.267924 0.203365 0.766889 H\n0.856201 0.312160 0.800570 H\n0.459787 0.554922 0.728833 H\n0.434586 0.864183 0.665329 H\n0.985605 0.493349 0.649036 H\n0.090662 0.639510 0.172349 H\n0.407757 0.355832 0.618471 H\n0.530740 0.473256 0.163846 H\n0.558393 -0.000895 0.137363 H\n0.120581 0.179406 0.153326 H\n0.843523 0.810879 0.754238 H\n0.820245 0.119030 0.690102 H\n0.351608 0.437465 0.310629 C\n0.206195 0.912043 0.858916 C\n0.102240 0.766965 0.415176 C\n0.378583 0.474393 0.390743 C\n0.274263 0.109586 0.912317 C\n0.354889 0.713864 0.260519 C\n0.322765 0.679167 0.180763 C\n0.290052 0.730524 0.689673 C\n0.988366 0.944732 0.729654 C\n0.318758 0.968992 0.135660 C\n0.195673 0.562560 0.632999 C\n0.080226 0.109548 0.787761 C\n0.698578 0.251852 0.026914 F\n0.887517 0.276117 0.532945 F\n0.535030 0.904469 0.530667 F\n0.051485 0.632734 0.022034 F\n",
"nsites": 42,
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"elements": [
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],
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"formula_full": "Sn2 H24 C12 F4",
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},
{
"id": "jvasp-117411",
"created_at": "2022-09-04T14:38:26.416869Z",
"updated_at": "2022-09-04T14:38:26.416884Z",
"structure_string": "Li5 Co5 O9 F1\n1.0\n4.679163 -0.062567 1.559449\n0.424863 4.696385 1.628216\n0.140525 0.069237 7.577585\nLi Co O F\n5 5 9 1\ndirect\n0.693116 0.494719 0.090509 Li\n0.111329 0.497697 0.306210 Li\n0.498644 0.499537 0.509475 Li\n0.898981 0.512062 0.695340 Li\n0.296732 0.510571 0.899171 Li\n0.601087 0.004701 0.799496 Co\n0.200145 0.005908 0.599865 Co\n0.002154 0.008119 0.995864 Co\n0.393405 0.006238 0.198315 Co\n0.799985 0.017249 0.397286 Co\n0.947876 0.784329 0.844240 O\n0.049661 0.215084 0.152428 O\n0.346225 0.780198 0.043733 O\n0.451018 0.217138 0.351347 O\n0.855569 0.233281 0.564854 O\n0.147469 0.786799 0.446133 O\n0.254106 0.222156 0.755074 O\n0.550680 0.789297 0.642514 O\n0.650016 0.216399 0.958053 O\n0.751781 0.698510 0.250111 F\n",
"nsites": 20,
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"elements": [
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"F"
],
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"density": 4.9492426962349985,
"density_atomic": 0.12106911757188768,
"volume": 165.19489363688905,
"volume_molar": 4.9741345115728715,
"formula_full": "Li5 Co5 O9 F1",
"formula_reduced": "Li5Co5O9F",
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},
{
"id": "jvasp-111953",
"created_at": "2022-09-04T14:38:42.749913Z",
"updated_at": "2022-09-04T14:38:42.749940Z",
"structure_string": "Li4 Mn3 Fe1 O8\n1.0\n4.960818 0.038305 2.969081\n1.701702 4.659979 2.969081\n0.054320 0.038305 5.781195\nLi Mn Fe O\n4 3 1 8\ndirect\n0.500000 0.500001 0.499999 Li\n-0.000000 0.000000 0.499999 Li\n0.500000 0.000000 -0.000000 Li\n-0.000000 0.500000 -0.000000 Li\n0.500000 0.500001 -0.000000 Mn\n-0.000000 0.500001 0.499999 Mn\n0.500000 0.000001 0.499999 Mn\n0.000000 0.000000 0.000000 Fe\n0.256749 0.256750 0.256749 O\n0.756289 0.756291 0.259500 O\n0.259501 0.756291 0.756289 O\n0.743250 0.743252 0.743249 O\n0.756289 0.259503 0.756288 O\n0.243710 0.243711 0.740498 O\n0.740499 0.243711 0.243709 O\n0.243710 0.740499 0.243710 O\n",
"nsites": 16,
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"elements": [
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],
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"formula_full": "Li4 Mn3 Fe1 O8",
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},
{
"id": "jvasp-119744",
"created_at": "2022-09-04T14:38:53.703512Z",
"updated_at": "2022-09-04T14:38:53.703531Z",
"structure_string": "Li4 Ni3 O6 F1\n1.0\n4.921234 -0.028668 0.635872\n3.217800 3.723591 0.635872\n-0.028453 -0.012917 6.273904\nLi Ni O F\n4 3 6 1\ndirect\n0.424555 0.424553 0.711701 Li\n0.719087 0.719085 0.856832 Li\n0.280914 0.280913 0.143167 Li\n0.575446 0.575445 0.288298 Li\n0.142658 0.142656 0.571890 Ni\n0.000000 0.000000 0.000000 Ni\n0.857343 0.857342 0.428109 Ni\n0.195934 0.195932 0.854374 O\n0.658131 0.658130 0.561043 O\n0.941355 0.941353 0.703697 O\n0.804067 0.804067 0.145625 O\n0.341870 0.341869 0.438956 O\n0.058646 0.058646 0.296302 O\n0.500000 0.500000 -0.000000 F\n",
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],
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{
"id": "jvasp-121316",
"created_at": "2022-09-04T14:38:50.141975Z",
"updated_at": "2022-09-04T14:38:50.142002Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n4.888965 -0.106016 0.427162\n0.798979 4.733614 1.428726\n0.075873 0.134440 8.579456\nLi Mn Co O\n7 4 1 12\ndirect\n0.247131 0.413390 0.080559 Li\n0.752647 0.581809 0.904819 Li\n0.244034 0.750164 0.744144 Li\n0.242949 0.088324 0.425469 Li\n0.751794 0.250034 0.253170 Li\n0.760404 0.920184 0.589094 Li\n0.000356 0.333365 0.667314 Li\n-0.000054 0.005353 0.992089 Mn\n0.500274 0.495298 0.506845 Mn\n0.000012 0.665064 0.336905 Mn\n0.499990 0.830848 0.168749 Mn\n0.499958 0.166636 0.831629 Co\n0.128752 0.022316 0.202135 O\n0.630165 0.183449 0.038322 O\n0.132760 0.343949 0.881660 O\n0.137963 0.703291 0.527140 O\n0.626207 0.856035 0.371226 O\n0.607416 0.523479 0.704568 O\n0.369732 0.811700 0.964793 O\n0.868018 0.963490 0.805321 O\n0.392629 0.145573 0.627355 O\n0.373942 0.476561 0.296327 O\n0.870721 0.646402 0.128809 O\n0.862186 0.323266 0.451571 O\n",
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],
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"density_atomic": 0.12107853030390821,
"volume": 198.2184615204676,
"volume_molar": 4.973747818778748,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy_above_hull": 2.786429661063218,
"spacegroup": 1
},
{
"id": "jvasp-50993",
"created_at": "2022-09-04T14:37:00.934352Z",
"updated_at": "2022-09-04T14:37:00.934376Z",
"structure_string": "Yb2 H6 O6\n1.0\n0.000000 6.147450 0.002512\n3.532262 0.000000 0.000000\n0.000000 -3.070117 -5.326056\nYb H O\n2 6 6\ndirect\n0.666763 0.250000 0.333370 Yb\n0.333237 0.750000 0.666632 Yb\n0.160766 0.250000 0.273949 H\n0.113262 0.250000 0.839548 H\n0.725823 0.250000 0.886682 H\n0.839234 0.750000 0.726053 H\n0.886738 0.750000 0.160453 H\n0.274177 0.750000 0.113319 H\n0.079166 0.250000 0.376265 O\n0.297124 0.250000 0.920913 O\n0.623629 0.250000 0.702805 O\n0.920834 0.750000 0.623736 O\n0.702876 0.750000 0.079088 O\n0.376371 0.750000 0.297197 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Yb",
"H",
"O"
],
"chemical_system": "H-O-Yb",
"density": 6.435703171020617,
"density_atomic": 0.12108119564038833,
"volume": 115.62489060299718,
"volume_molar": 4.973638332648931,
"formula_full": "Yb2 H6 O6",
"formula_reduced": "Yb(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.083080171428572,
"spacegroup": 176
}
]
}