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{
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{
"id": "jvasp-113109",
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"structure_string": "Co2 Ni4 P4 O16\n1.0\n4.707140 0.001890 0.004292\n-0.002263 5.846887 -0.114735\n-0.009208 -0.069963 10.173873\nCo Ni P O\n2 4 4 16\ndirect\n0.517275 0.238955 0.775738 Co\n0.017269 0.761041 0.724263 Co\n0.500504 0.501808 0.498769 Ni\n0.000477 0.498192 0.001233 Ni\n0.485602 0.755868 0.225732 Ni\n0.985598 0.244139 0.274268 Ni\n0.423493 0.248397 0.096217 P\n0.923517 0.751607 0.403780 P\n0.076032 0.253824 0.593500 P\n0.576005 0.746174 0.906498 P\n0.197614 0.055835 0.675594 O\n0.250977 0.732009 0.900276 O\n0.751006 0.267993 0.599725 O\n0.298805 0.048808 0.174100 O\n0.798826 0.951190 0.325896 O\n0.697595 0.944161 0.824404 O\n0.194726 0.252665 0.451361 O\n0.766178 0.533569 0.336835 O\n0.808581 0.747511 0.546903 O\n0.308554 0.252495 0.953095 O\n0.266160 0.466436 0.163166 O\n0.249109 0.735176 0.398403 O\n0.731140 0.529217 0.839156 O\n0.231167 0.470782 0.660841 O\n0.694702 0.747332 0.048636 O\n0.749086 0.264829 0.101597 O\n",
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{
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"structure_string": "Li4 Si4 Ni2 O12\n1.0\n4.656917 0.000000 0.000000\n0.000000 5.318425 0.274083\n0.000000 0.137835 9.539309\nLi Si Ni O\n4 4 2 12\ndirect\n0.195900 0.670559 0.674598 Li\n0.708173 0.839120 0.517845 Li\n0.208172 0.160878 0.482155 Li\n0.695900 0.329439 0.325402 Li\n0.218730 0.134332 0.824587 Si\n0.715339 0.309601 0.656737 Si\n0.215339 0.690397 0.343263 Si\n0.718730 0.865666 0.175413 Si\n0.620390 0.618092 0.889107 Ni\n0.120390 0.381906 0.110893 Ni\n0.368331 0.850802 0.206325 O\n0.857567 0.728432 0.325953 O\n0.278750 0.394977 0.318976 O\n0.301326 0.802076 0.490095 O\n0.801326 0.197923 0.509905 O\n0.323352 0.328970 0.941501 O\n0.357566 0.271566 0.674047 O\n0.868331 0.149196 0.793675 O\n0.307847 0.842823 0.838203 O\n0.807847 0.157175 0.161797 O\n0.778750 0.605021 0.681023 O\n0.823353 0.671028 0.058499 O\n",
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{
"id": "jvasp-112777",
"created_at": "2022-09-04T14:38:43.261770Z",
"updated_at": "2022-09-04T14:38:43.261790Z",
"structure_string": "Cr2 P4 O14\n1.0\n4.753131 -0.034470 -0.000466\n-1.981992 6.649283 0.000125\n0.000762 0.000079 7.782821\nCr P O\n2 4 14\ndirect\n0.218290 0.727989 0.505432 Cr\n0.781710 0.272011 0.005431 Cr\n0.604492 0.492655 0.687060 P\n0.395507 0.507345 0.187060 P\n0.220339 0.101024 0.772009 P\n0.779662 0.898976 0.272009 P\n0.405841 0.631291 0.687797 O\n0.594158 0.368708 0.187797 O\n0.590565 0.732236 0.139264 O\n0.409436 0.267763 0.639263 O\n0.589774 0.903900 0.431330 O\n0.410226 0.096100 0.931329 O\n0.865973 0.092827 0.169768 O\n0.945650 0.161710 0.818979 O\n0.156785 0.455967 0.050073 O\n0.134031 0.907173 0.669769 O\n0.724988 0.484276 0.867888 O\n0.275010 0.515724 0.367888 O\n0.054349 0.838289 0.318982 O\n0.843215 0.544032 0.550072 O\n",
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"elements": [
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{
"id": "jvasp-112697",
"created_at": "2022-09-04T14:38:43.454267Z",
"updated_at": "2022-09-04T14:38:43.454330Z",
"structure_string": "Be4 B2 H6 O10\n1.0\n10.543668 0.000000 0.000000\n-0.000000 3.851505 2.209628\n-0.000000 0.009647 4.453186\nBe B H O\n4 2 6 10\ndirect\n0.800102 0.014490 0.976846 Be\n0.300102 0.985512 0.023154 Be\n0.696829 0.349782 0.311081 Be\n0.196829 0.650220 0.688919 Be\n0.751080 0.683020 0.644066 B\n0.251080 0.316982 0.355934 B\n0.011366 0.768619 0.449771 H\n0.496655 0.747042 0.141964 H\n0.511366 0.231383 0.550229 H\n0.996655 0.252960 0.858037 H\n0.994766 0.872556 0.857370 H\n0.494766 0.127446 0.142631 H\n0.958155 0.007095 -0.029329 O\n0.753109 0.992760 0.334725 O\n0.748680 0.683460 0.952992 O\n0.750749 0.373128 0.644851 O\n0.253109 0.007242 0.665276 O\n0.248680 0.316542 0.047008 O\n0.250749 0.626874 0.355149 O\n0.543288 0.352363 0.310041 O\n0.043288 0.647639 0.689959 O\n0.458155 0.992907 0.029329 O\n",
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{
"id": "jvasp-112853",
"created_at": "2022-09-04T14:38:43.839901Z",
"updated_at": "2022-09-04T14:38:43.839923Z",
"structure_string": "Li4 Mn2 P4 H2 O16\n1.0\n8.242590 0.000000 0.000000\n-0.000000 4.591828 1.191482\n-0.000000 0.022659 7.548485\nLi Mn P H O\n4 2 4 2 16\ndirect\n0.637517 0.137055 0.401978 Li\n0.137517 0.862946 0.598022 Li\n0.861094 0.648145 0.902311 Li\n0.361094 0.351856 0.097688 Li\n-0.001099 0.247655 0.246392 Mn\n0.498901 0.752345 0.753608 Mn\n0.855399 0.619549 0.504890 P\n0.355399 0.380452 0.495109 P\n0.641581 0.122663 0.010766 P\n0.141581 0.877338 0.989233 P\n0.490941 0.727097 0.260766 H\n0.990941 0.272904 0.739233 H\n0.335609 0.618598 0.601839 O\n0.835609 0.381402 0.398160 O\n0.445545 0.506397 0.306963 O\n0.026447 0.633447 0.099274 O\n0.307477 0.758147 0.956200 O\n0.945545 0.493604 0.693036 O\n0.662347 0.886724 0.899895 O\n0.807477 0.241853 0.043799 O\n0.692600 0.738326 0.545435 O\n0.973246 0.861723 0.402745 O\n0.551393 0.002158 0.193894 O\n0.162347 0.113276 0.100104 O\n0.192600 0.261674 0.454564 O\n0.473246 0.138277 0.597254 O\n0.051393 -0.002158 0.806105 O\n0.526447 0.366553 0.900725 O\n",
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"formula_full": "Li4 Mn2 P4 H2 O16",
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{
"id": "jvasp-112243",
"created_at": "2022-09-04T14:38:44.096450Z",
"updated_at": "2022-09-04T14:38:44.096479Z",
"structure_string": "H20 C18 O4\n1.0\n6.099964 0.000000 -0.983144\n0.000000 7.081703 0.000000\n-0.073870 0.000000 8.549584\nH C O\n20 18 4\ndirect\n0.739838 0.837501 0.112183 H\n0.388832 0.776638 0.915929 H\n0.611167 0.276639 0.084071 H\n0.519859 0.366567 0.707021 H\n0.480141 0.866567 0.292979 H\n0.580762 0.371158 0.427722 H\n0.301108 0.228871 0.216105 H\n0.698891 0.728871 0.783895 H\n0.963065 0.084021 0.287241 H\n0.036934 0.584020 0.712759 H\n0.419238 0.871158 0.572278 H\n0.089903 0.568555 0.434384 H\n0.910097 0.068555 0.565616 H\n0.107370 0.538724 0.181919 H\n0.892629 0.038724 0.818081 H\n0.145369 0.787971 0.183696 H\n0.260162 0.337502 0.887817 H\n0.035901 0.671022 0.003906 H\n0.964099 0.171022 -0.003906 H\n0.854630 0.287971 0.816304 H\n0.911582 0.642651 0.620794 C\n0.400331 0.300766 0.614870 C\n0.599669 0.800765 0.385130 C\n0.433532 0.305445 0.457582 C\n0.566467 0.805445 0.542418 C\n0.276600 0.225763 0.339275 C\n0.723399 0.725763 0.660725 C\n0.088418 0.142651 0.379206 C\n0.057302 0.135409 0.537154 C\n0.653330 0.550754 0.090579 C\n0.213823 0.214325 0.656442 C\n0.786176 0.714325 0.343558 C\n0.962321 0.172520 0.867488 C\n0.037678 0.672520 0.132512 C\n0.194965 0.205056 0.831877 C\n0.805034 0.705055 0.168123 C\n0.346669 0.050755 0.909421 C\n0.942698 0.635409 0.462846 C\n0.490975 0.580276 0.985879 O\n0.709360 0.378923 0.142806 O\n0.290640 0.878923 0.857194 O\n0.509025 0.080276 0.014121 O\n",
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{
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"structure_string": "H28 C12 O10\n1.0\n4.762648 0.000000 -0.372675\n0.000000 4.679964 0.000000\n0.224052 0.000000 16.801764\nH C O\n28 12 10\ndirect\n0.517808 0.444866 0.207579 H\n0.953675 0.803650 0.006455 H\n0.046325 0.303650 0.993545 H\n0.289105 0.508504 0.793906 H\n0.486957 0.266220 0.680435 H\n0.513043 0.766219 0.319565 H\n0.912682 0.331965 0.802924 H\n0.087317 0.831965 0.197076 H\n0.109106 0.088665 0.689609 H\n0.890894 0.588665 0.310391 H\n0.515791 0.839589 0.935815 H\n0.484209 0.339590 0.064185 H\n0.534346 0.462760 0.920871 H\n0.465654 0.962760 0.079129 H\n0.710895 0.008504 0.206094 H\n0.042060 0.397674 0.136270 H\n0.875617 0.129160 0.564191 H\n0.124383 0.629160 0.435809 H\n0.883262 0.753278 0.547237 H\n0.116738 0.253279 0.452763 H\n0.602747 0.960235 0.503400 H\n0.397253 0.460235 0.496600 H\n0.441989 0.700721 0.620667 H\n0.558011 0.200721 0.379333 H\n0.957940 0.897674 0.863730 H\n0.914137 0.652844 0.692101 H\n0.085863 0.152844 0.307899 H\n0.482192 0.944865 0.792421 H\n0.745015 0.936589 0.556790 C\n0.179273 0.211044 0.146890 C\n0.660081 0.659197 0.927398 C\n0.339919 0.159197 0.072602 C\n0.820727 0.711044 0.853110 C\n0.254985 0.436589 0.443210 C\n0.419807 0.387088 0.369814 C\n0.776549 0.834791 0.704811 C\n0.223451 0.334792 0.295189 C\n0.621016 0.764262 0.779363 C\n0.378984 0.264262 0.220637 C\n0.580193 0.887087 0.630186 C\n0.152884 0.121586 0.002658 O\n0.542022 0.012628 0.238965 O\n0.457978 0.512627 0.761035 O\n0.058464 0.584921 0.277129 O\n0.941536 0.084922 0.722871 O\n0.604125 0.628003 0.357888 O\n0.395875 0.128003 0.642112 O\n-0.004691 0.971649 0.159359 O\n0.004690 0.471650 0.840641 O\n0.847116 0.621585 -0.002658 O\n",
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{
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"structure_string": "H28 C18 O12\n1.0\n8.631297 0.000000 -1.377282\n0.000000 5.005919 0.000000\n0.002244 0.000000 10.383371\nH C O\n28 18 12\ndirect\n0.152849 0.216807 0.639910 H\n0.821691 0.128556 0.280660 H\n0.178309 0.628556 0.719340 H\n0.963202 0.256848 0.106229 H\n0.036798 0.756848 0.893771 H\n0.071191 0.367061 0.254775 H\n0.928809 0.867061 0.745225 H\n0.591986 0.692012 0.008921 H\n0.408014 0.192012 -0.008921 H\n0.719683 0.435840 0.970861 H\n0.574137 0.949573 0.315889 H\n0.425863 0.449572 0.684112 H\n0.645262 0.193497 0.524849 H\n0.354737 0.693497 0.475151 H\n0.280316 0.935840 0.029139 H\n0.004174 0.070367 0.485063 H\n0.847151 0.716807 0.360090 H\n0.377824 0.135805 0.527781 H\n0.995826 0.570367 0.514937 H\n0.392609 0.726594 0.866229 H\n0.607391 0.226594 0.133771 H\n0.650371 0.027428 0.869328 H\n0.622175 0.635805 0.472219 H\n0.617618 0.768599 0.749491 H\n0.382381 0.268599 0.250509 H\n0.776683 0.225636 0.739109 H\n0.223316 0.725636 0.260891 H\n0.349629 0.527428 0.130672 H\n0.349739 0.994123 0.601720 C\n0.396488 0.483529 0.233287 C\n0.603512 0.983529 0.766713 C\n0.666096 0.413070 0.168241 C\n0.333904 0.913071 0.831759 C\n0.567307 0.562894 0.259394 C\n0.432693 0.062894 0.740606 C\n0.650261 0.494123 0.398280 C\n0.820256 0.506605 0.378723 C\n0.307972 0.069526 0.952400 C\n0.822075 0.341104 0.254732 C\n0.177924 0.841105 0.745268 C\n0.962343 0.396548 0.187734 C\n0.037656 0.896548 0.812266 C\n0.957578 0.674319 0.134472 C\n0.042422 0.174318 0.865528 C\n0.692028 0.569526 0.047600 C\n0.179744 0.006605 0.621277 C\n0.928861 0.414126 0.487761 O\n0.071138 0.914126 0.512239 O\n0.069790 0.828151 0.145204 O\n0.930210 0.328151 0.854796 O\n0.820629 0.763908 0.072329 O\n0.580812 0.843732 0.236389 O\n0.311051 0.634778 0.316172 O\n0.688948 0.134778 0.683828 O\n0.419187 0.343732 0.763611 O\n0.392633 0.727965 0.569671 O\n0.179371 0.263908 0.927671 O\n0.607367 0.227965 0.430329 O\n",
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{
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"created_at": "2022-09-04T14:38:46.367292Z",
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"structure_string": "Li2 P4 W2 O14\n1.0\n8.478305 0.000000 0.000000\n-0.000000 4.601045 1.642042\n-0.000000 0.012538 7.074897\nLi P W O\n2 4 2 14\ndirect\n0.888223 0.185827 0.329343 Li\n0.388223 0.814173 0.670657 Li\n0.461622 0.806987 0.076161 P\n0.068176 0.591214 0.532964 P\n0.568176 0.408785 0.467036 P\n0.961622 0.193013 0.923839 P\n0.245821 0.215701 0.271778 W\n0.745821 0.784299 0.728223 W\n0.544120 0.875532 0.873319 O\n0.931849 0.921968 0.869834 O\n0.712734 0.208538 0.506455 O\n0.412258 0.241673 0.487537 O\n0.563069 0.607313 0.594279 O\n0.063069 0.392687 0.405721 O\n0.044120 0.124467 0.126681 O\n0.212734 0.791462 0.493546 O\n0.431849 0.078032 0.130166 O\n0.090085 0.392579 0.764752 O\n0.590085 0.607421 0.235248 O\n0.311193 0.631623 0.080477 O\n0.912258 0.758326 0.512463 O\n0.811193 0.368376 0.919523 O\n",
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{
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"created_at": "2022-09-04T14:38:53.616762Z",
"updated_at": "2022-09-04T14:38:53.616802Z",
"structure_string": "V4 O6 F6\n1.0\n5.078412 -0.000000 0.000000\n0.000000 5.280136 0.303410\n0.000000 0.118606 7.189306\nV O F\n4 6 6\ndirect\n0.525133 0.534362 0.270094 V\n0.525133 0.465640 0.729906 V\n0.012489 0.050031 0.231790 V\n0.012489 0.949971 0.768211 V\n0.180563 0.314487 0.200206 O\n0.180563 0.685515 0.799794 O\n0.389708 0.500001 0.500000 O\n0.795756 0.304901 0.698080 O\n0.795756 0.695100 0.301920 O\n0.913514 0.000000 -0.000000 O\n0.099971 0.000000 0.500000 F\n0.307911 0.178839 0.803520 F\n0.307911 0.821162 0.196481 F\n0.583727 0.500000 -0.000000 F\n0.684686 0.196536 0.304866 F\n0.684686 0.803465 0.695135 F\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "F-O-V",
"density": 3.5673190840003874,
"density_atomic": 0.08307529199156645,
"volume": 192.59637392095198,
"volume_molar": 7.249015460109788,
"formula_full": "V4 O6 F6",
"formula_reduced": "V2(OF)3",
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{
"id": "jvasp-120497",
"created_at": "2022-09-04T14:38:53.079719Z",
"updated_at": "2022-09-04T14:38:53.079743Z",
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"elements": [
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],
"chemical_system": "Mo-Si-Ta",
"density": 7.542033818899117,
"density_atomic": 0.0700139300042228,
"volume": 257.0916958798678,
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"formula_full": "Ta3 Si12 Mo3",
"formula_reduced": "TaSi4Mo",
"formula_anonymous": "ABC4",
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},
{
"id": "jvasp-116642",
"created_at": "2022-09-04T14:38:51.138650Z",
"updated_at": "2022-09-04T14:38:51.138677Z",
"structure_string": "Ta3 V3 Si12\n1.0\n12.997086 -0.000000 0.000000\n-0.000000 4.092169 2.324545\n-0.000000 -0.000179 4.728557\nTa V Si\n3 3 12\ndirect\n0.082527 0.500000 0.500000 Ta\n0.585574 0.500000 0.500000 Ta\n0.248519 -0.000000 0.500000 Ta\n0.748927 -0.000000 0.500000 V\n0.418746 0.500000 -0.000001 V\n0.915726 0.500000 -0.000001 V\n0.753361 0.679290 0.152814 Si\n0.253493 0.675996 0.156344 Si\n0.584817 0.163925 0.162720 Si\n0.078231 0.165205 0.154875 Si\n0.912073 0.844020 0.325091 Si\n0.253493 0.324004 0.843656 Si\n0.753361 0.320710 0.847186 Si\n0.418018 0.157042 0.684349 Si\n0.584817 0.836074 0.837280 Si\n0.078231 0.834795 0.845124 Si\n0.418018 0.842957 0.315651 Si\n0.912073 0.155979 0.674909 Si\n",
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"elements": [
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],
"chemical_system": "Si-Ta-V",
"density": 6.818412774415659,
"density_atomic": 0.071570653729773,
"volume": 251.49972875701283,
"volume_molar": 8.414259820425285,
"formula_full": "Ta3 V3 Si12",
"formula_reduced": "TaVSi4",
"formula_anonymous": "ABC4",
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"spacegroup": 3
}
]
}