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{
"id": "jvasp-48249",
"created_at": "2022-09-04T14:35:57.704881Z",
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"structure_string": "Li2 Ti3 V3 O12\n1.0\n5.106353 0.018203 -0.019972\n1.724757 5.724442 -0.076109\n1.784504 1.178871 7.468301\nLi Ti V O\n2 3 3 12\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.508782 0.667177 0.835224 Ti\n0.491218 0.332822 0.164776 Ti\n0.499999 -0.000000 0.500000 Ti\n0.997376 0.839072 0.661602 V\n0.000000 0.500000 -0.000000 V\n0.002624 0.160928 0.338398 V\n0.271455 0.306470 0.406586 O\n0.260911 0.643772 0.068590 O\n0.754141 0.146658 0.569862 O\n0.761129 0.464606 0.240619 O\n0.238871 0.535393 0.759381 O\n0.259835 0.970292 0.742397 O\n0.739088 0.356228 0.931410 O\n0.728544 0.693530 0.593414 O\n0.740164 0.029707 0.257603 O\n0.769351 0.806775 0.904443 O\n0.245858 0.853341 0.430138 O\n0.230649 0.193224 0.095557 O\n",
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{
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"structure_string": "Na2 Hf1 H6 O6\n1.0\n2.986175 1.723998 4.719139\n-2.986171 1.724068 4.719118\n0.000062 -3.447979 4.719106\nNa Hf H O\n2 1 6 6\ndirect\n0.168028 0.168018 0.168030 Na\n0.831972 0.831984 0.831970 Na\n0.500000 0.500001 0.500000 Hf\n0.077485 0.646998 0.325024 H\n0.646979 0.325041 0.077483 H\n0.325032 0.077490 0.646967 H\n0.922515 0.353004 0.674976 H\n0.353020 0.674961 0.922517 H\n0.674968 0.922511 0.353033 H\n0.128188 0.712646 0.414211 O\n0.712651 0.414225 0.128164 O\n0.414206 0.128190 0.712633 O\n0.871812 0.287355 0.585789 O\n0.287349 0.585777 0.871836 O\n0.585794 0.871811 0.287367 O\n",
"nsites": 15,
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"formula_full": "Na2 Hf1 H6 O6",
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{
"id": "jvasp-90335",
"created_at": "2022-09-04T14:35:54.768729Z",
"updated_at": "2022-09-04T14:35:54.768751Z",
"structure_string": "K2 Cu1 Cl4 O2\n1.0\n-3.746532 -3.746532 3.847972\n-3.746532 3.746532 -3.847972\n3.746532 -3.746532 -3.847972\nK Cu Cl O\n2 1 4 2\ndirect\n0.500000 0.750000 0.250000 K\n0.500000 0.250000 0.750000 K\n0.000000 0.000000 0.000000 Cu\n0.000000 0.215298 0.784702 Cl\n0.000000 0.784702 0.215298 Cl\n0.569404 0.784702 0.784702 Cl\n0.430595 0.215298 0.215298 Cl\n0.000000 0.419873 0.419873 O\n0.000000 0.580126 0.580126 O\n",
"nsites": 9,
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"formula_full": "K2 Cu1 Cl4 O2",
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{
"id": "jvasp-98072",
"created_at": "2022-09-04T14:35:57.568571Z",
"updated_at": "2022-09-04T14:35:57.568589Z",
"structure_string": "Cu8 Te10 Cl8 O24\n1.0\n6.391629 0.000000 -0.000000\n-0.000000 11.374098 0.000001\n-0.000000 -0.000001 11.374098\nCu Te Cl O\n8 10 8 24\ndirect\n0.351008 0.755959 0.407936 Cu\n0.648992 0.592064 0.255959 Cu\n0.648992 0.907936 0.244041 Cu\n0.351008 0.092064 0.755959 Cu\n0.351008 0.744041 0.092064 Cu\n0.648992 0.244041 0.592064 Cu\n0.648992 0.255959 0.907936 Cu\n0.351008 0.407936 0.744041 Cu\n0.128424 0.519467 0.325189 Te\n0.128424 0.980534 0.174811 Te\n0.871576 0.480534 0.674811 Te\n0.871576 0.019467 0.825189 Te\n0.128424 0.325189 0.980534 Te\n0.623869 0.750000 0.750000 Te\n0.871576 0.674811 0.019467 Te\n0.376131 0.250000 0.250000 Te\n0.871576 0.825189 0.480533 Te\n0.128424 0.174811 0.519467 Te\n0.672230 0.442429 0.386696 Cl\n0.672230 0.057571 0.113304 Cl\n0.672230 0.386696 0.057571 Cl\n0.327770 0.886696 0.557571 Cl\n0.327770 0.613304 0.942429 Cl\n0.327770 0.942429 0.886696 Cl\n0.327770 0.557571 0.613304 Cl\n0.672230 0.113304 0.442429 Cl\n0.355702 0.872208 0.214106 O\n0.060317 0.791781 0.076751 O\n0.355702 0.285894 0.872208 O\n0.644298 0.127792 0.785894 O\n0.765279 0.791161 0.904771 O\n0.765279 0.904771 0.708839 O\n0.234721 0.095229 0.291161 O\n0.060317 0.423249 0.791781 O\n0.060317 0.076751 0.708219 O\n0.234721 0.208839 0.095229 O\n0.765279 0.708839 0.595229 O\n0.234721 0.291161 0.404771 O\n0.355702 0.627792 0.285894 O\n0.939684 0.923249 0.291781 O\n0.939684 0.208219 0.923249 O\n0.939684 0.291781 0.576752 O\n0.234721 0.404771 0.208839 O\n0.355702 0.214107 0.627792 O\n0.644298 0.785894 0.372208 O\n0.765279 0.595229 0.791161 O\n0.939684 0.576752 0.208219 O\n0.644298 0.372208 0.714107 O\n0.644298 0.714107 0.127792 O\n0.060317 0.708219 0.423249 O\n",
"nsites": 50,
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"formula_full": "Cu8 Te10 Cl8 O24",
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{
"id": "jvasp-48340",
"created_at": "2022-09-04T14:36:01.559226Z",
"updated_at": "2022-09-04T14:36:01.559254Z",
"structure_string": "Li6 Co1 O1 F6\n1.0\n-0.000000 -2.014613 -2.014613\n-0.000000 2.014613 -2.014613\n14.505165 -2.014613 0.000000\nLi Co O F\n6 1 1 6\ndirect\n0.004059 0.995939 0.991879 Li\n0.853082 0.146917 0.293835 Li\n0.282049 0.717949 0.435899 Li\n0.713209 0.286790 0.573579 Li\n0.143932 0.856066 0.712135 Li\n0.575092 0.424907 0.849816 Li\n0.428570 0.571428 0.142857 Co\n0.928570 0.071429 0.142857 O\n0.506174 0.493824 0.987650 F\n0.350967 0.649032 0.298064 F\n0.782442 0.217556 0.435114 F\n0.213127 0.786872 0.573745 F\n0.644014 0.355984 0.711968 F\n0.074699 0.925300 0.850600 F\n",
"nsites": 14,
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"elements": [
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{
"id": "jvasp-97415",
"created_at": "2022-09-04T14:35:57.322360Z",
"updated_at": "2022-09-04T14:35:57.322394Z",
"structure_string": "Sr10 B6 Cl2 O18\n1.0\n7.424135 0.000000 0.000000\n0.000000 8.209886 -2.932579\n0.000000 0.006462 8.717924\nSr B Cl O\n10 6 2 18\ndirect\n0.000000 0.760645 0.760645 Sr\n0.062607 0.004588 0.260678 Sr\n0.500000 0.239355 0.239355 Sr\n0.250000 0.365042 0.634958 Sr\n0.750001 0.634958 0.365042 Sr\n0.250000 0.637718 0.362282 Sr\n0.562607 0.995412 0.739321 Sr\n0.750001 0.362282 0.637718 Sr\n0.437393 0.739322 0.995411 Sr\n0.937394 0.260679 0.004588 Sr\n0.528973 0.409347 0.985306 B\n0.971028 0.014693 0.590653 B\n0.000000 0.369446 0.369445 B\n0.471028 0.985307 0.409347 B\n0.500000 0.630555 0.630554 B\n0.028972 0.590654 0.014694 B\n0.750001 0.946922 0.053079 Cl\n0.250000 0.053079 0.946921 Cl\n0.385792 0.970991 0.264396 O\n0.990277 0.478659 0.859804 O\n0.013481 0.153606 0.554121 O\n0.009723 0.859804 0.478659 O\n0.663368 0.696474 0.697132 O\n0.885792 0.029009 0.735603 O\n0.509724 0.140196 0.521341 O\n0.986520 0.554122 0.153606 O\n0.163367 0.303526 0.302868 O\n0.614209 0.264396 0.970990 O\n0.114209 0.735604 0.029009 O\n0.486520 0.445878 0.846393 O\n0.836633 0.302868 0.303526 O\n0.000000 0.508740 0.508739 O\n0.513481 0.846394 0.445878 O\n0.500000 0.491260 0.491260 O\n0.336633 0.697133 0.696473 O\n0.490277 0.521341 0.140196 O\n",
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],
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"density": 4.0613315922975906,
"density_atomic": 0.0677316199199571,
"volume": 531.5095082997211,
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"formula_full": "Sr10 B6 Cl2 O18",
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{
"id": "jvasp-85542",
"created_at": "2022-09-04T14:35:54.741620Z",
"updated_at": "2022-09-04T14:35:54.741646Z",
"structure_string": "Cu1 H4 O2 F2\n1.0\n3.111306 3.680802 -1.088031\n-3.111306 3.680802 1.088031\n0.037275 0.000000 3.332279\nCu H O F\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.445642 0.229819 0.208343 H\n0.770181 0.554358 0.208343 H\n0.554359 0.770180 0.791658 H\n0.229819 0.445641 0.791658 H\n0.260553 0.260553 -0.000000 O\n0.739446 0.739446 -0.000000 O\n0.237445 0.762554 0.526630 F\n0.762555 0.237444 0.473371 F\n",
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"volume": 76.62175348076369,
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"formula_full": "Cu1 H4 O2 F2",
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{
"id": "jvasp-95549",
"created_at": "2022-09-04T14:35:48.521011Z",
"updated_at": "2022-09-04T14:35:48.521041Z",
"structure_string": "Li4 Ga4 Si8 O24\n1.0\n5.150852 0.000000 -1.123759\n0.000000 8.671083 0.000000\n-0.002998 0.000000 9.243300\nLi Ga Si O\n4 4 8 24\ndirect\n0.019185 0.004738 0.249041 Li\n0.480815 0.504738 0.750959 Li\n0.980815 0.995262 0.750959 Li\n0.519184 0.495262 0.249041 Li\n0.521243 0.850337 0.250181 Ga\n0.021243 0.649663 0.250181 Ga\n0.978756 0.350337 0.749819 Ga\n0.478756 0.149663 0.749819 Ga\n0.769415 0.340652 0.049120 Si\n0.730584 0.840652 0.950880 Si\n0.269415 0.159348 0.049120 Si\n0.305711 0.839192 0.551077 Si\n0.194289 0.339192 0.448923 Si\n0.694289 0.160808 0.448923 Si\n0.805711 0.660808 0.551077 Si\n0.230585 0.659348 0.950880 Si\n0.699504 0.332286 0.865303 O\n0.304820 0.987271 0.115257 O\n0.199504 0.167714 0.865303 O\n0.804820 0.512728 0.115257 O\n0.740711 0.997780 0.374128 O\n0.240711 0.502219 0.374128 O\n0.259289 0.002220 0.625872 O\n0.021718 0.229361 0.110707 O\n0.759288 0.497780 0.625872 O\n0.978281 0.770638 0.889293 O\n0.478281 0.729361 0.889293 O\n0.300496 0.667714 0.134697 O\n0.887897 0.287801 0.394795 O\n0.387897 0.212199 0.394795 O\n0.112103 0.712198 0.605205 O\n0.695179 0.012728 0.884743 O\n0.195179 0.487271 0.884743 O\n0.521718 0.270639 0.110707 O\n0.240649 0.833464 0.366529 O\n0.259350 0.333464 0.633470 O\n0.759350 0.166536 0.633470 O\n0.740649 0.666536 0.366529 O\n0.800495 0.832286 0.134697 O\n0.612103 0.787801 0.605205 O\n",
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},
{
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"created_at": "2022-09-04T14:35:56.420327Z",
"updated_at": "2022-09-04T14:35:56.420356Z",
"structure_string": "Li2 Fe3 Sb1 O8\n1.0\n5.964008 0.147028 0.103964\n3.109334 5.091468 0.103964\n3.109334 1.795175 4.765628\nLi Fe Sb O\n2 3 1 8\ndirect\n0.125932 0.125932 0.125931 Li\n0.874068 0.874069 0.874067 Li\n-0.000000 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 0.500001 -0.000001 Fe\n0.500000 0.500000 0.499999 Sb\n0.265920 0.265920 0.265920 O\n0.255030 0.255029 0.719407 O\n0.255030 0.719407 0.255029 O\n0.719407 0.255030 0.255029 O\n0.280592 0.744970 0.744969 O\n0.744970 0.280593 0.744969 O\n0.744970 0.744971 0.280592 O\n0.734079 0.734080 0.734079 O\n",
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"density_atomic": 0.09971426086991067,
"volume": 140.401181113549,
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"formula_full": "Li2 Fe3 Sb1 O8",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-85679",
"created_at": "2022-09-04T14:35:55.556054Z",
"updated_at": "2022-09-04T14:35:55.556082Z",
"structure_string": "Li2 H4 I2 O2\n1.0\n6.301453 0.000448 0.000000\n-0.000188 5.561005 0.000000\n0.000000 0.000000 4.346521\nLi H I O\n2 4 2 2\ndirect\n0.253160 0.746941 0.500000 Li\n0.753168 0.746503 0.500000 Li\n0.003440 0.400757 0.320892 H\n0.003440 0.400757 0.679108 H\n0.503319 0.092622 0.320884 H\n0.503319 0.092622 0.679116 H\n0.003237 0.005899 0.000000 I\n0.503268 0.487513 0.000000 I\n0.003370 0.511687 0.500000 O\n0.503274 0.981703 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:35:48.308207Z",
"updated_at": "2022-09-04T14:35:48.308239Z",
"structure_string": "Na8 Li4 Al4 P8\n1.0\n5.773610 0.000000 0.000000\n-0.000000 8.803502 -1.418024\n0.000000 0.009024 8.916970\nNa Li Al P\n8 4 4 8\ndirect\n0.713077 0.820944 0.179056 Na\n0.286923 0.179055 0.820944 Na\n0.250000 0.067805 0.432195 Na\n0.250000 0.567805 0.932195 Na\n0.750000 0.932194 0.567806 Na\n0.786923 0.320944 0.679056 Na\n0.213077 0.679055 0.320944 Na\n0.750000 0.432195 0.067805 Na\n0.500000 0.881477 0.881478 Li\n0.000000 0.618522 0.618522 Li\n0.500000 0.118522 0.118522 Li\n0.000000 0.381478 0.381478 Li\n0.000000 0.870060 0.870061 Al\n0.000000 0.129939 0.129939 Al\n0.500000 0.370061 0.370061 Al\n0.500000 0.629939 0.629939 Al\n0.250000 0.852405 0.647595 P\n0.214721 0.895219 0.104781 P\n0.285279 0.395219 0.604781 P\n0.785279 0.104780 0.895219 P\n0.714721 0.604780 0.395220 P\n0.750000 0.147594 0.352406 P\n0.250000 0.352405 0.147594 P\n0.750000 0.647594 0.852406 P\n",
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{
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"created_at": "2022-09-04T14:35:55.613615Z",
"updated_at": "2022-09-04T14:35:55.613625Z",
"structure_string": "Sn4 H32 C16 O16\n1.0\n5.771032 0.000000 0.000000\n0.000000 9.509983 0.000000\n0.000000 0.000000 12.079946\nSn H C O\n4 32 16 16\ndirect\n0.068476 0.250000 0.696864 Sn\n0.568476 0.750000 0.803137 Sn\n0.931524 0.750000 0.303137 Sn\n0.431524 0.250000 0.196863 Sn\n0.657332 0.250000 0.591427 H\n0.772155 0.750000 0.089396 H\n0.370554 0.655478 0.988296 H\n0.342668 0.750000 0.408573 H\n0.870554 0.344522 0.511705 H\n0.272156 0.250000 0.410604 H\n0.227844 0.250000 0.910604 H\n0.034771 0.440379 0.914262 H\n0.870554 0.155478 0.511705 H\n0.370554 0.844522 0.988296 H\n0.034771 0.059620 0.914262 H\n0.921212 0.655607 0.678481 H\n0.629446 0.155478 0.011705 H\n0.157332 0.750000 0.908573 H\n0.965229 0.559620 0.085738 H\n0.727844 0.750000 0.589396 H\n0.465229 0.440379 0.414262 H\n0.578787 0.655607 0.178481 H\n0.534770 0.559620 0.585738 H\n0.129446 0.844522 0.488296 H\n0.078787 0.155607 0.321519 H\n0.965229 0.940379 0.085738 H\n0.465229 0.059620 0.414262 H\n0.129446 0.655478 0.488296 H\n0.421213 0.344393 0.821520 H\n0.842667 0.250000 0.091427 H\n0.629446 0.344522 0.011705 H\n0.578787 0.844392 0.178481 H\n0.921212 0.844392 0.678481 H\n0.421213 0.155607 0.821520 H\n0.534770 0.940379 0.585738 H\n0.078787 0.344393 0.321519 H\n0.105354 0.516099 0.137602 C\n0.685366 0.750000 0.169884 C\n0.185366 0.250000 0.330117 C\n0.814633 0.750000 0.669884 C\n0.394646 0.983901 0.637603 C\n0.164833 0.750000 0.439533 C\n0.394646 0.516099 0.637603 C\n0.664833 0.250000 0.060467 C\n0.894646 0.016099 0.862398 C\n0.605353 0.016099 0.362398 C\n0.105354 0.983901 0.137602 C\n0.335166 0.750000 0.939534 C\n0.605353 0.483901 0.362398 C\n0.314634 0.250000 0.830117 C\n0.835166 0.250000 0.560467 C\n0.894646 0.483901 0.862398 C\n0.844312 0.423098 0.771591 O\n0.292941 0.092336 0.600285 O\n0.655688 0.076902 0.271591 O\n0.292941 0.407664 0.600285 O\n0.707059 0.592335 0.399715 O\n0.792940 0.907664 0.899715 O\n0.792940 0.592335 0.899715 O\n0.344312 0.576902 0.728409 O\n0.844312 0.076902 0.771591 O\n0.207059 0.092336 0.100285 O\n0.155688 0.923098 0.228409 O\n0.207059 0.407664 0.100285 O\n0.344312 0.923098 0.728409 O\n0.655688 0.423098 0.271591 O\n0.707059 0.907664 0.399715 O\n0.155688 0.576902 0.228409 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 2.392602268828433,
"density_atomic": 0.10256771885805954,
"volume": 662.9766241959929,
"volume_molar": 5.871380222791017,
"formula_full": "Sn4 H32 C16 O16",
"formula_reduced": "SnH8(CO)4",
"formula_anonymous": "AB4C4D8",
"energy_above_hull": 4.002217982352941,
"spacegroup": 62
}
]
}