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{
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"results": [
{
"id": "jvasp-97563",
"created_at": "2022-09-04T14:36:19.845849Z",
"updated_at": "2022-09-04T14:36:19.845870Z",
"structure_string": "Li12 H24 Ir4\n1.0\n8.490002 -0.000000 0.000000\n-0.000000 4.751497 0.000000\n0.000000 0.000000 8.469586\nLi H Ir\n12 24 4\ndirect\n0.541478 0.250000 0.869924 Li\n0.771424 0.750000 0.758371 Li\n0.271424 0.750000 0.741630 Li\n0.228576 0.250000 0.241629 Li\n0.602642 0.750000 0.478232 Li\n0.102642 0.750000 0.021768 Li\n0.728576 0.250000 0.258371 Li\n0.897358 0.250000 0.978233 Li\n0.958521 0.750000 0.369923 Li\n0.458522 0.750000 0.130077 Li\n0.041478 0.250000 0.630077 Li\n0.397358 0.250000 0.521768 Li\n0.387414 0.750000 0.559347 H\n0.105140 0.495566 0.820801 H\n0.612586 0.250000 0.440654 H\n0.112586 0.250000 0.059347 H\n0.887414 0.750000 0.940654 H\n0.225879 0.250000 0.896994 H\n0.334526 0.250000 0.733940 H\n0.165473 0.750000 0.233940 H\n0.665473 0.750000 0.266060 H\n0.725879 0.250000 0.603007 H\n0.605140 0.004434 0.679200 H\n0.834526 0.250000 0.766061 H\n0.894859 0.995566 0.179199 H\n0.346030 0.498634 0.971173 H\n0.894859 0.504434 0.179199 H\n0.394860 0.995566 0.320801 H\n0.105140 0.004434 0.820801 H\n0.605140 0.495566 0.679200 H\n0.274121 0.750000 0.396994 H\n0.846030 0.001366 0.528828 H\n0.653969 -0.001366 0.028827 H\n0.153970 0.501367 0.471173 H\n0.653969 0.501367 0.028827 H\n0.153970 -0.001366 0.471173 H\n0.346030 0.001366 0.971173 Ir\n0.846030 0.498634 0.528828 Ir\n0.394860 0.504434 0.320801 Ir\n0.774121 0.750000 0.103007 Ir\n",
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{
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"created_at": "2022-09-04T14:36:19.887861Z",
"updated_at": "2022-09-04T14:36:19.887885Z",
"structure_string": "V6 O10 F2\n1.0\n4.606491 0.015777 -0.012684\n0.141961 5.447965 0.041822\n0.193300 0.731510 7.389851\nV O F\n6 10 2\ndirect\n0.516819 0.838553 0.671505 V\n0.493469 0.504359 0.996681 V\n0.525897 0.182387 0.342349 V\n0.998264 0.315478 0.679108 V\n0.972682 0.650787 0.318820 V\n0.990558 0.009566 0.986989 V\n0.202039 0.301050 0.901601 O\n0.295291 0.801979 0.899526 O\n0.301351 0.467051 0.237853 O\n0.300317 0.132389 0.564334 O\n0.702229 0.865535 0.431746 O\n0.793647 0.030944 0.766290 O\n0.699924 0.200129 0.104997 O\n0.801043 0.702583 0.097542 O\n0.805915 0.367081 0.438081 O\n0.702692 0.532496 0.764237 O\n0.198834 0.966693 0.231391 F\n0.199025 0.630939 0.566951 F\n",
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{
"id": "jvasp-44017",
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"updated_at": "2022-09-04T14:36:20.699556Z",
"structure_string": "Fe6 O7 F5\n1.0\n4.536328 0.015350 0.042652\n0.125370 5.461563 0.052697\n0.127432 0.610956 7.532492\nFe O F\n6 7 5\ndirect\n0.516721 0.152379 0.334991 Fe\n0.458715 0.475820 0.986084 Fe\n0.524638 0.825285 0.662599 Fe\n0.994033 0.671945 0.319793 Fe\n0.964257 0.350539 0.677487 Fe\n0.019015 0.013228 0.021855 Fe\n0.207150 0.695098 0.104759 O\n0.304352 0.199748 0.117873 O\n0.305172 0.553787 0.758018 O\n0.791262 0.304032 0.904649 O\n0.783032 0.954012 0.239586 O\n0.799831 0.637047 0.545071 O\n0.691376 0.122798 0.559272 O\n0.212687 0.040523 0.766103 F\n0.715876 0.804157 0.905712 F\n0.711098 0.436461 0.236309 F\n0.285195 0.887364 0.429895 F\n0.215590 0.375781 0.429941 F\n",
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{
"id": "jvasp-48112",
"created_at": "2022-09-04T14:36:20.639443Z",
"updated_at": "2022-09-04T14:36:20.639473Z",
"structure_string": "Li1 Mn2 B2 O6\n1.0\n5.143232 -0.003258 -0.074782\n-2.563059 4.554459 0.008929\n-2.225093 -1.423151 5.112395\nLi Mn B O\n1 2 2 6\ndirect\n0.449379 0.397311 0.666412 Li\n0.830516 0.224435 0.243777 Mn\n0.146907 0.764251 0.741929 Mn\n0.182248 0.907848 0.256657 B\n0.818059 0.087780 0.746298 B\n0.025599 0.680884 0.365482 O\n0.336689 0.856292 0.123422 O\n0.213628 0.179798 0.298502 O\n0.782492 0.810230 0.724427 O\n0.620763 0.138205 0.830346 O\n0.028456 0.318967 0.671273 O\n",
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"volume": 118.74811511133144,
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{
"id": "jvasp-43823",
"created_at": "2022-09-04T14:36:20.917823Z",
"updated_at": "2022-09-04T14:36:20.917846Z",
"structure_string": "Li1 V1 Fe1 P2 O8 F2\n1.0\n4.796747 -0.295323 1.646984\n-0.942251 4.941394 1.661357\n0.075451 -0.136365 7.350992\nLi V Fe P O F\n1 1 1 2 8 2\ndirect\n0.756391 0.388236 0.173680 Li\n0.002894 0.001450 0.994801 V\n0.000496 -0.006365 0.506123 Fe\n0.675029 0.365865 0.759459 P\n0.319279 0.637202 0.240754 P\n0.355182 0.214793 0.917218 O\n0.759988 0.237051 0.594753 O\n0.682744 0.666513 0.674430 O\n0.107018 0.665829 0.128569 O\n0.854209 0.316748 -0.102470 O\n0.327655 0.337392 0.326342 O\n0.252512 0.776649 0.399297 O\n0.636975 0.774817 0.077120 O\n0.871895 0.062065 0.257070 F\n0.127542 0.946336 0.741441 F\n",
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"density_atomic": 0.08678573872395026,
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{
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"created_at": "2022-09-04T14:36:20.796424Z",
"updated_at": "2022-09-04T14:36:20.796447Z",
"structure_string": "Fe6 O7 F5\n1.0\n4.545762 0.013488 -0.007466\n0.076259 5.458459 0.051898\n0.091241 0.574001 7.508105\nFe O F\n6 7 5\ndirect\n0.531050 0.845252 0.654649 Fe\n0.495968 0.498167 0.003032 Fe\n0.479192 0.162981 0.355917 Fe\n0.005455 0.338765 0.695319 Fe\n0.983466 0.656151 0.311332 Fe\n0.980537 -0.000493 0.982068 Fe\n0.207050 0.303132 0.910227 O\n0.304642 0.447684 0.239003 O\n0.296733 0.135154 0.572001 O\n0.699136 0.550658 0.762702 O\n0.788905 0.695402 0.090663 O\n0.784562 0.038485 0.761139 O\n0.701024 0.869611 0.433757 O\n0.214776 0.953090 0.217229 F\n0.808267 0.364960 0.447114 F\n0.710062 0.191417 0.124280 F\n0.299465 0.806805 0.879341 F\n0.209707 0.642781 0.560220 F\n",
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{
"id": "jvasp-48878",
"created_at": "2022-09-04T14:36:20.976226Z",
"updated_at": "2022-09-04T14:36:20.976250Z",
"structure_string": "Li7 Ni1 O4 F2\n1.0\n5.399724 0.024358 -0.001948\n-1.953829 4.985487 0.036055\n-2.579698 -1.156188 4.746840\nLi Ni O F\n7 1 4 2\ndirect\n0.590252 0.127533 0.311272 Li\n0.751217 0.520618 0.701540 Li\n0.115275 0.197779 0.639276 Li\n0.313029 0.651512 0.984244 Li\n0.901104 0.764745 0.358651 Li\n0.169864 0.455568 0.297695 Li\n0.459137 0.933553 0.682952 Li\n0.013414 0.000283 0.002577 Ni\n0.856201 0.218227 0.763621 O\n0.874208 0.083574 0.227345 O\n0.124307 0.878308 0.767267 O\n0.207982 0.813494 0.254542 O\n0.543589 0.471912 0.289454 F\n0.414984 0.543870 0.711533 F\n",
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{
"id": "jvasp-103855",
"created_at": "2022-09-04T14:36:37.772519Z",
"updated_at": "2022-09-04T14:36:37.772547Z",
"structure_string": "H10 C14 N2 O4\n1.0\n3.542320 -0.090350 0.292810\n-0.139170 7.615961 3.000743\n-0.193452 -0.082865 10.284317\nH C N O\n10 14 2 4\ndirect\n0.683043 0.763915 0.633073 H\n0.730008 0.088810 0.978238 H\n0.248617 0.702506 0.810716 H\n0.248611 0.202508 0.310714 H\n0.307818 0.525765 0.656080 H\n0.730013 0.588810 0.478238 H\n0.959401 0.556271 0.293192 H\n0.959382 0.056273 0.793190 H\n0.683046 0.263913 0.133074 H\n0.307823 0.025765 0.156080 H\n0.069908 0.211626 0.593599 C\n0.846574 0.222500 0.942562 C\n0.846578 0.722500 0.442562 C\n0.817850 0.318879 0.028037 C\n0.817849 0.818881 0.528036 C\n0.069917 0.711623 0.093601 C\n0.027427 0.296149 0.808171 C\n0.965490 0.990353 0.481021 C\n0.965496 0.490351 0.981023 C\n0.171820 0.468424 0.760674 C\n0.171823 0.968424 0.260674 C\n0.138531 0.567948 0.847018 C\n0.138528 0.067949 0.347017 C\n0.027433 0.796149 0.308171 C\n0.045212 0.181540 0.733392 N\n0.045225 0.681538 0.233394 N\n0.199353 0.341056 0.496278 O\n0.905793 0.063295 0.583667 O\n0.905808 0.563291 0.083670 O\n0.199355 0.841054 0.996278 O\n",
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"formula_full": "H10 C14 N2 O4",
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{
"id": "jvasp-101854",
"created_at": "2022-09-04T14:36:40.363133Z",
"updated_at": "2022-09-04T14:36:40.363151Z",
"structure_string": "H2 C6 S4 N2 O2\n1.0\n4.127794 -0.002097 0.356320\n0.113596 4.425245 0.046546\n-0.027881 -0.066929 12.106913\nH C S N O\n2 6 4 2 2\ndirect\n0.921696 0.730591 0.361114 H\n0.421681 0.730600 0.861114 H\n0.857660 0.688396 0.197195 C\n0.357649 0.688405 0.697195 C\n0.389645 0.165489 0.806716 C\n0.889657 0.165480 0.306717 C\n0.734356 0.372850 0.225102 C\n0.234346 0.372859 0.725101 C\n0.464072 0.296460 0.930161 S\n0.964076 0.296451 0.430162 S\n0.916792 0.793562 0.067931 S\n0.416790 0.793569 0.567931 S\n0.895441 0.860450 0.289915 N\n0.395423 0.860459 0.789915 N\n0.482864 0.293576 0.188113 O\n0.982852 0.293583 0.688111 O\n",
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"elements": [
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"density_atomic": 0.07233013977342088,
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"volume_molar": 8.325907815005982,
"formula_full": "H2 C6 S4 N2 O2",
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{
"id": "jvasp-42678",
"created_at": "2022-09-04T14:36:31.020423Z",
"updated_at": "2022-09-04T14:36:31.020446Z",
"structure_string": "Mn8 O13 F3\n1.0\n6.606774 -0.015166 -0.017523\n-0.681801 6.553525 -0.025891\n-2.838161 -3.131239 5.474357\nMn O F\n8 13 3\ndirect\n0.549180 0.302517 0.851578 Mn\n0.937635 0.200029 0.146621 Mn\n0.448659 0.679224 0.643632 Mn\n0.051311 0.800313 0.351529 Mn\n0.950903 0.195056 0.647985 Mn\n0.567886 0.306697 0.362332 Mn\n0.037156 0.785168 0.834408 Mn\n0.428609 0.701203 0.143915 Mn\n0.022334 0.100841 0.385699 O\n0.520606 0.598795 0.384954 O\n0.148205 0.736781 0.115159 O\n0.286282 0.370365 0.887948 O\n0.344919 0.768225 0.881488 O\n0.616719 0.037577 0.386384 O\n0.786986 0.864077 0.883328 O\n0.882900 0.459215 0.613315 O\n0.652733 0.235927 0.118317 O\n0.849485 0.272775 0.887704 O\n0.480384 0.396347 0.612576 O\n0.988858 0.902771 0.618106 O\n0.120016 0.535934 0.384655 O\n0.398167 0.959510 0.619056 F\n0.709122 0.649890 0.120075 F\n0.220950 0.140754 0.119251 F\n",
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],
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"density": 4.955459321540931,
"density_atomic": 0.10166468888752739,
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"formula_full": "Mn8 O13 F3",
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{
"id": "jvasp-103905",
"created_at": "2022-09-04T14:36:31.279112Z",
"updated_at": "2022-09-04T14:36:31.279132Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n4.241832 -0.173245 -0.066512\n-0.174863 4.414892 0.889890\n-0.240506 0.303667 7.155292\nZn H C O\n1 4 4 4\ndirect\n0.403555 0.331442 0.734295 Zn\n0.853994 0.883611 0.225300 H\n0.227162 0.876331 0.347775 H\n-0.016398 0.406925 0.112670 H\n0.356552 0.423729 0.228043 H\n0.897032 0.519317 0.473976 C\n0.036389 0.732713 0.296661 C\n0.165256 0.565646 0.157925 C\n0.290632 0.783810 0.977891 C\n0.642535 0.598317 0.528909 O\n0.025850 0.276650 0.563145 O\n0.285442 0.708066 0.818861 O\n0.395319 0.056086 0.989322 O\n",
"nsites": 13,
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"elements": [
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"volume": 132.605752906441,
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"formula_full": "Zn1 H4 C4 O4",
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{
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"created_at": "2022-09-04T14:36:31.661618Z",
"updated_at": "2022-09-04T14:36:31.661646Z",
"structure_string": "Fe2 Se2 Cl14\n1.0\n6.275703 0.048854 -0.101402\n0.929530 8.083430 -0.000785\n2.228524 0.544213 9.372093\nFe Se Cl\n2 2 14\ndirect\n0.495762 0.124633 0.121580 Fe\n0.763747 0.553654 0.555887 Fe\n0.952372 0.514878 0.077322 Se\n0.181790 0.948331 0.548535 Se\n0.108523 0.614464 0.507527 Cl\n0.661664 0.626922 -0.003633 Cl\n0.179813 0.481462 0.871028 Cl\n0.063718 0.747408 0.125034 Cl\n0.408494 0.045697 0.935355 Cl\n0.483651 0.911848 0.282988 Cl\n0.841828 0.183523 0.069512 Cl\n0.545123 0.767538 0.653276 Cl\n0.724471 0.344219 0.708808 Cl\n0.316398 0.180471 0.570460 Cl\n0.979362 0.930194 0.764503 Cl\n0.921987 0.048591 0.433402 Cl\n0.277551 0.339758 0.215259 Cl\n0.677338 0.486200 0.358458 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-Fe-Se",
"density": 2.667610490083663,
"density_atomic": 0.0377523742550949,
"volume": 476.79120466365885,
"volume_molar": 15.951687486747346,
"formula_full": "Fe2 Se2 Cl14",
"formula_reduced": "FeSeCl7",
"formula_anonymous": "ABC7",
"energy_above_hull": 0.6677430376851851,
"spacegroup": 1
}
]
}