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{
"id": "jvasp-89948",
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"updated_at": "2022-09-04T14:35:42.011598Z",
"structure_string": "Sr2 Ti2 Sb2 O1 F2\n1.0\n4.110878 -0.000000 -0.000000\n-0.000000 4.110878 -0.000000\n-2.055438 -2.055438 10.524532\nSr Ti Sb O F\n2 2 2 1 2\ndirect\n0.316921 0.316921 0.633844 Sr\n0.683079 0.683079 0.366156 Sr\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.903620 0.903620 0.807239 Sb\n0.096380 0.096380 0.192761 Sb\n0.500000 0.500000 0.000000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
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{
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"structure_string": "Li6 Cr2 Si2 C2 O14\n1.0\n0.000000 4.964905 0.016574\n6.376795 0.000000 0.000000\n0.000000 -0.717016 -8.234738\nLi Cr Si C O\n6 2 2 2 14\ndirect\n0.219352 0.749999 0.109002 Li\n0.756628 0.971322 0.287360 Li\n0.756628 0.528677 0.287360 Li\n0.243371 0.471323 0.712641 Li\n0.243371 0.028677 0.712641 Li\n0.780647 0.250000 0.890999 Li\n0.197227 0.250000 0.320997 Cr\n0.802771 0.749999 0.679004 Cr\n0.718423 0.250000 0.579259 Si\n0.281575 0.749999 0.420741 Si\n0.306515 0.250000 0.032927 C\n0.693483 0.749999 0.967074 C\n0.510959 0.749999 0.843830 O\n0.824548 0.054849 0.698975 O\n0.824548 0.445150 0.698975 O\n0.383717 0.250000 0.545043 O\n0.157464 0.749999 0.596606 O\n0.842534 0.250000 0.403395 O\n0.628690 0.749999 0.113658 O\n0.175450 0.554849 0.301026 O\n0.175450 0.945150 0.301026 O\n0.489040 0.250000 0.156171 O\n0.057166 0.250000 0.070085 O\n0.942833 0.749999 0.929916 O\n0.616281 0.749999 0.454958 O\n0.371308 0.250000 0.886343 O\n",
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{
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"structure_string": "Mo2 Pd2 H24 N8 O8\n1.0\n-3.732566 3.732770 7.773051\n3.732566 -3.732273 7.772812\n3.732566 3.732273 -7.772812\nMo Pd H N O\n2 2 24 8 8\ndirect\n0.875001 0.124999 0.750002 Mo\n0.124999 0.875002 0.249998 Mo\n0.375000 0.625001 0.750000 Pd\n0.625000 0.374999 0.250000 Pd\n0.014126 0.708348 0.528781 H\n0.679568 0.708347 0.194224 H\n0.708347 0.014119 0.028777 H\n0.485347 0.014122 0.805778 H\n0.679568 0.485345 0.971221 H\n0.708347 0.679569 0.694227 H\n0.485347 0.679569 0.471224 H\n0.985874 0.291653 0.471220 H\n0.320432 0.291653 0.805777 H\n0.291653 0.985881 0.971223 H\n0.014126 0.485346 0.305779 H\n0.985874 0.514655 0.694221 H\n0.514653 0.985878 0.194223 H\n0.309483 0.249644 0.440166 H\n0.249646 0.309480 0.940168 H\n0.869317 0.309478 0.559838 H\n0.309483 0.869317 0.059841 H\n0.750354 0.690521 0.059832 H\n0.690517 0.750357 0.559835 H\n0.130683 0.690522 0.440162 H\n0.690517 0.130683 0.940160 H\n0.514653 0.320431 0.528776 H\n0.291653 0.320432 0.305774 H\n0.320432 0.514656 0.028780 H\n0.651535 0.625605 0.025932 N\n0.099671 0.625604 0.474068 N\n0.625602 0.099669 0.974065 N\n0.625602 0.651536 0.525933 N\n0.348465 0.374396 0.974069 N\n0.900329 0.374397 0.525932 N\n0.374398 0.348464 0.474067 N\n0.374398 0.900331 0.025936 N\n0.255362 0.809496 0.445868 O\n0.190503 0.136368 0.445862 O\n0.136360 0.190503 0.945858 O\n0.744638 0.190505 0.554133 O\n0.190504 0.744642 0.054136 O\n0.809496 0.863632 0.554139 O\n0.863640 0.809498 0.054143 O\n0.809496 0.255359 0.945864 O\n",
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{
"id": "jvasp-44555",
"created_at": "2022-09-04T14:38:15.447269Z",
"updated_at": "2022-09-04T14:38:15.447293Z",
"structure_string": "K2 Si2 P2 C2 O14\n1.0\n0.000000 4.877628 -0.405292\n5.963782 0.000000 0.000000\n0.000000 0.677289 -9.251108\nK Si P C O\n2 2 2 2 14\ndirect\n0.899059 0.702735 0.158422 K\n0.100941 0.202736 0.841578 K\n0.273745 0.228963 0.343150 Si\n0.726256 0.728963 0.656850 Si\n0.295107 0.729769 0.440719 P\n0.704893 0.229769 0.559281 P\n0.464488 0.230445 0.103134 C\n0.535513 0.730445 0.896866 C\n0.400892 0.730320 0.782401 O\n0.729609 0.430643 0.659635 O\n0.728900 0.028231 0.659279 O\n0.070026 0.730091 0.574356 O\n0.417609 0.229253 0.508436 O\n0.582392 0.729253 0.491564 O\n0.599108 0.230320 0.217599 O\n0.271100 0.528231 0.340721 O\n0.270391 0.930643 0.340365 O\n0.806505 0.730459 0.844346 O\n0.193496 0.230459 0.155654 O\n0.431263 0.731238 0.026701 O\n0.929975 0.230091 0.425644 O\n0.568737 0.231238 -0.026701 O\n",
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"elements": [
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"density_atomic": 0.0822523868510894,
"volume": 267.4694418270078,
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"formula_full": "K2 Si2 P2 C2 O14",
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{
"id": "jvasp-28962",
"created_at": "2022-09-04T14:35:48.176358Z",
"updated_at": "2022-09-04T14:35:48.176368Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.352227 0.000000 0.000000\n-1.676114 2.903123 -0.000022\n0.000000 -0.000285 37.902076\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333355 0.666711 0.707793 Te\n0.333353 0.666705 0.607177 Te\n0.333314 0.666626 0.469600 Mo\n0.666692 0.333381 0.281758 Mo\n0.333309 0.666616 0.093940 W\n0.666687 0.333373 0.657585 W\n0.333357 0.666714 0.325820 Se\n0.666645 0.333289 0.425619 Se\n0.666647 0.333291 0.513612 Se\n0.333354 0.666707 0.237789 Se\n0.666644 0.333285 0.053848 S\n0.666646 0.333289 0.134206 S\n",
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{
"id": "jvasp-12712",
"created_at": "2022-09-04T14:38:14.749412Z",
"updated_at": "2022-09-04T14:38:14.749437Z",
"structure_string": "Li2 V2 P2 O8 F2\n1.0\n5.174304 -0.020492 0.001662\n-0.740951 5.278286 0.009173\n-2.347359 -2.449414 6.431068\nLi V P O F\n2 2 2 8 2\ndirect\n0.264712 0.616831 0.190076 Li\n0.735287 0.383170 0.809923 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.320211 0.637742 0.763354 P\n0.679788 0.362260 0.236645 P\n0.313048 0.336805 0.659621 O\n0.686951 0.663197 0.340378 O\n0.370092 0.239610 0.078941 O\n0.754333 0.221741 0.395774 O\n0.629907 0.760392 0.921059 O\n0.245666 0.778261 0.604225 O\n0.120160 0.657367 0.886084 O\n0.879839 0.342635 0.113915 O\n0.134635 0.932841 0.266265 F\n0.865364 0.067161 0.733734 F\n",
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{
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"created_at": "2022-09-04T14:35:48.193379Z",
"updated_at": "2022-09-04T14:35:48.193414Z",
"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n0.000000 4.039934 0.074966\n6.189252 0.000000 0.000000\n0.000000 -0.353904 -9.049563\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718728 0.647319 0.126651 H\n0.281272 0.147319 0.873348 H\n0.364206 0.793168 0.049680 H\n0.635794 0.293168 0.950319 H\n0.718666 0.939146 0.126586 H\n0.281334 0.439146 0.873413 H\n0.138984 0.793270 0.584827 Au\n0.861016 0.293270 0.415172 Au\n0.323082 0.793292 0.393976 C\n0.676918 0.293293 0.606023 C\n0.565659 0.793225 0.136823 C\n0.434340 0.293225 0.863177 C\n0.430302 0.793275 0.277389 N\n0.569698 0.293275 0.722610 N\n0.920712 0.793212 0.812966 Cl\n0.079288 0.293212 0.187034 Cl\n",
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{
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"created_at": "2022-09-04T14:38:15.155317Z",
"updated_at": "2022-09-04T14:38:15.155341Z",
"structure_string": "K4 Na2 Fe1 H3 F12\n1.0\n0.000000 5.751218 -0.007468\n5.915750 0.000000 0.000000\n0.000000 -0.572973 -8.351328\nK Na Fe H F\n4 2 1 3 12\ndirect\n0.946319 0.499294 0.244050 K\n0.515821 0.985164 0.731543 K\n0.053682 0.499294 0.755951 K\n0.484180 0.985164 0.268458 K\n0.000000 0.008296 0.000000 Na\n0.500000 0.486966 0.500000 Na\n0.000000 0.990162 0.500000 Fe\n0.631384 0.389656 0.874116 H\n0.368617 0.389656 0.125884 H\n0.500000 0.754547 0.000000 H\n0.700409 0.771739 0.011750 F\n0.299592 0.771739 0.988251 F\n0.469509 0.475799 0.236713 F\n0.530492 0.475799 0.763287 F\n0.744265 0.289340 0.963901 F\n0.230877 0.763085 0.504300 F\n0.230059 0.215211 0.504906 F\n0.011425 0.990726 0.725558 F\n0.988576 0.990726 0.274442 F\n0.769124 0.763085 0.495701 F\n0.255736 0.289340 0.036100 F\n0.769942 0.215211 0.495094 F\n",
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{
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"created_at": "2022-09-04T14:38:15.159908Z",
"updated_at": "2022-09-04T14:38:15.159936Z",
"structure_string": "K2 Ti2 P2 C2 O14\n1.0\n0.000000 5.216988 -0.438990\n6.358962 0.000000 0.000000\n0.000000 0.595946 -9.287602\nK Ti P C O\n2 2 2 2 14\ndirect\n0.907024 0.639664 0.153676 K\n0.092977 0.139664 0.846324 K\n0.264268 0.231270 0.338056 Ti\n0.735733 0.731270 0.661944 Ti\n0.296107 0.734411 0.439144 P\n0.703894 0.234411 0.560856 P\n0.473903 0.239125 0.084428 C\n0.526098 0.739125 0.915572 C\n0.399093 0.746625 0.803245 O\n0.735077 0.427834 0.656272 O\n0.738651 0.041246 0.654633 O\n0.088844 0.738302 0.575097 O\n0.434762 0.233213 0.511820 O\n0.565239 0.733213 0.488179 O\n0.600908 0.246625 0.196755 O\n0.261350 0.541245 0.345367 O\n0.264924 0.927834 0.343727 O\n0.783067 0.738142 0.869774 O\n0.216935 0.238142 0.130226 O\n0.429744 0.732313 0.044964 O\n0.911157 0.238303 0.424902 O\n0.570256 0.232313 -0.044964 O\n",
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{
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"created_at": "2022-09-04T14:38:15.395035Z",
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"structure_string": "K4 Nd2 P2 C2 O14\n1.0\n0.000000 5.158188 0.325595\n7.289899 0.000000 0.000000\n0.000000 -1.079775 -9.567859\nK Nd P C O\n4 2 2 2 14\ndirect\n0.144443 0.038237 0.179524 K\n0.144443 0.461763 0.179524 K\n0.855558 0.538238 0.820477 K\n0.855558 0.961763 0.820477 K\n0.743666 0.750000 0.370408 Nd\n0.256336 0.250000 0.629593 Nd\n0.674052 0.250000 0.422301 P\n0.325950 0.750000 0.577700 P\n0.582431 0.750000 0.060295 C\n0.417571 0.250000 0.939706 C\n0.564758 0.250000 0.840628 O\n0.223107 0.925463 0.639688 O\n0.223107 0.574537 0.639688 O\n0.768768 0.250000 0.587368 O\n0.631233 0.750000 0.599290 O\n0.368768 0.250000 0.400710 O\n0.837379 0.750000 0.106965 O\n0.776894 0.425463 0.360312 O\n0.776894 0.074537 0.360312 O\n0.435243 0.750000 0.159373 O\n0.162623 0.250000 0.893036 O\n0.516443 0.250000 0.069172 O\n0.231233 0.750000 0.412632 O\n0.483559 0.750000 0.930828 O\n",
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{
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"updated_at": "2022-09-04T14:38:15.670200Z",
"structure_string": "Cu6 Bi2 Se4 I2 O16\n1.0\n6.446871 -0.000000 0.000000\n0.000000 7.334498 0.000000\n0.000000 0.000000 9.820771\nCu Bi Se I O\n6 2 4 2 16\ndirect\n0.250000 0.794665 0.250000 Cu\n0.750000 0.205335 0.750000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.250000 0.250571 0.250000 Bi\n0.750000 0.749429 0.750000 Bi\n0.250000 0.607112 0.943504 Se\n0.750000 0.392889 0.056496 Se\n0.750000 0.392889 0.443504 Se\n0.250000 0.607112 0.556495 Se\n0.250000 0.168002 0.750000 I\n0.750000 0.831998 0.250000 I\n0.539665 0.247272 0.415599 O\n0.250000 0.992258 0.113727 O\n0.960335 0.247272 0.084401 O\n0.750000 0.007743 0.613727 O\n0.750000 0.411898 0.617668 O\n0.460335 0.752728 0.584401 O\n0.250000 0.588103 0.382332 O\n0.039665 0.752728 0.915599 O\n0.539665 0.247272 0.084401 O\n0.750000 0.411898 0.882332 O\n0.750000 0.007743 0.886273 O\n0.250000 0.992258 0.386273 O\n0.960335 0.247272 0.415599 O\n0.039665 0.752728 0.584401 O\n0.460335 0.752728 0.915599 O\n0.250000 0.588103 0.117668 O\n",
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{
"id": "jvasp-46642",
"created_at": "2022-09-04T14:38:15.901369Z",
"updated_at": "2022-09-04T14:38:15.901389Z",
"structure_string": "Li4 V2 Cr3 Fe3 O16\n1.0\n5.693578 -0.012893 0.000850\n-2.857894 4.950010 0.000064\n0.001146 0.000523 9.311598\nLi V Cr Fe O\n4 2 3 3 16\ndirect\n0.343996 0.672007 0.891123 Li\n0.990189 0.995108 0.995884 Li\n0.987206 0.993618 0.494398 Li\n0.675571 0.337795 0.396464 Li\n0.335948 0.667986 0.497635 V\n0.673219 0.336622 0.993200 V\n0.179411 0.833294 0.214562 Cr\n0.179414 0.346137 0.214565 Cr\n0.336730 0.168375 0.714441 Cr\n0.829950 0.177968 0.714836 Fe\n0.647821 0.823919 0.212842 Fe\n0.829948 0.651999 0.714834 Fe\n0.339166 0.169600 0.095463 O\n0.826352 0.661442 0.099901 O\n0.668663 0.334342 0.603855 O\n0.520969 0.042426 0.840061 O\n0.520967 0.478563 0.840056 O\n0.659600 0.829809 0.601535 O\n0.486823 0.523127 0.344276 O\n0.045706 0.522861 0.341194 O\n0.165230 0.336705 0.595829 O\n0.986883 0.993448 0.807217 O\n0.992419 0.996219 0.304348 O\n0.332906 0.666466 0.097193 O\n0.966532 0.483275 0.842115 O\n0.165233 0.828543 0.595831 O\n0.486822 0.963712 0.344272 O\n0.826355 0.164937 0.099904 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O-V",
"density": 4.493102922447296,
"density_atomic": 0.10683428328866491,
"volume": 262.08815314784624,
"volume_molar": 5.636899106374169,
"formula_full": "Li4 V2 Cr3 Fe3 O16",
"formula_reduced": "Li4V2Cr3Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 3.3510826107142857,
"spacegroup": 8
}
]
}