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{
"id": "jvasp-28991",
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"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n3.320941 -0.000000 -0.000000\n-1.660471 2.876254 0.000121\n-0.000000 0.001615 38.755253\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.333269 0.666537 0.708422 Te\n0.333265 0.666531 0.609665 Te\n0.666818 0.333637 0.281782 Mo\n0.333272 0.666545 0.093901 W\n0.333312 0.666625 0.468094 W\n0.666671 0.333342 0.659197 W\n0.666743 0.333486 0.424547 Se\n0.666745 0.333488 0.511429 Se\n0.333297 0.666596 0.321056 S\n0.666648 0.333296 0.054651 S\n0.666648 0.333296 0.133531 S\n0.333303 0.666607 0.242475 S\n",
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"structure_string": "Zn2 Co2 P2 H2 O10\n1.0\n5.164717 0.013338 -0.915075\n-0.329739 5.471305 -0.460465\n0.014869 0.013198 7.460947\nZn Co P H O\n2 2 2 2 10\ndirect\n0.628059 0.207111 0.632416 Zn\n0.371942 0.792890 0.367586 Zn\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 0.000000 Co\n0.554294 0.297416 0.218901 P\n0.445706 0.702586 0.781101 P\n0.113293 0.261601 0.724650 H\n0.886707 0.738401 0.275352 H\n0.731992 0.250823 0.077176 O\n0.596803 0.103990 0.363249 O\n0.037615 0.774365 0.215917 O\n0.735626 0.725810 0.871869 O\n0.378760 0.446100 0.677146 O\n0.962386 0.225637 0.784085 O\n0.621240 0.553901 0.322856 O\n0.403197 0.896012 0.636753 O\n0.264375 0.274192 0.128133 O\n0.268009 0.749179 0.922826 O\n",
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{
"id": "jvasp-28609",
"created_at": "2022-09-04T14:38:01.499852Z",
"updated_at": "2022-09-04T14:38:01.499879Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.410031 0.000001 0.000000\n-1.705016 2.953180 -0.000024\n-0.000001 -0.000358 37.102323\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333330 0.666661 0.326202 Te\n0.666665 0.333331 0.421864 Te\n0.666674 0.333347 0.523396 Te\n0.333315 0.666633 0.224614 Te\n0.333318 0.666637 0.096397 Mo\n0.666687 0.333376 0.658479 Mo\n0.333335 0.666671 0.472642 W\n0.666657 0.333315 0.275435 W\n0.333356 0.666715 0.702799 Se\n0.333349 0.666700 0.614084 Se\n0.666643 0.333287 0.055985 S\n0.666661 0.333321 0.136850 S\n",
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{
"id": "jvasp-45940",
"created_at": "2022-09-04T14:38:00.759059Z",
"updated_at": "2022-09-04T14:38:00.759084Z",
"structure_string": "Na2 V2 P2 C2 O14\n1.0\n0.000000 5.171873 -0.271637\n6.234166 0.000000 0.000000\n0.000000 0.062932 -8.865331\nNa V P C O\n2 2 2 2 14\ndirect\n0.820169 0.547414 0.214213 Na\n0.179830 0.047413 0.785787 Na\n0.233571 0.226668 0.329972 V\n0.766428 0.726669 0.670028 V\n0.297277 0.734860 0.439547 P\n0.702722 0.234859 0.560454 P\n0.365686 0.258866 0.067465 C\n0.634313 0.758867 0.932535 C\n0.476243 0.764049 0.819299 O\n0.759010 0.436546 0.660130 O\n0.774040 0.043424 0.658336 O\n0.125703 0.749215 0.585950 O\n0.414273 0.233244 0.527639 O\n0.585726 0.733244 0.472361 O\n0.523756 0.264048 0.180701 O\n0.225959 0.543424 0.341665 O\n0.240989 0.936546 0.339870 O\n0.880104 0.752932 0.874010 O\n0.119895 0.252931 0.125991 O\n0.569228 0.754938 0.067862 O\n0.874296 0.249215 0.414050 O\n0.430771 0.254938 0.932139 O\n",
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{
"id": "jvasp-32899",
"created_at": "2022-09-04T14:37:55.873545Z",
"updated_at": "2022-09-04T14:37:55.873571Z",
"structure_string": "Co1 Sn2 H12 O6 F6\n1.0\n6.146463 -0.023640 2.214333\n0.790788 6.910172 1.626801\n0.174235 0.113491 6.909515\nCo Sn H O F\n1 2 12 6 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.351229 0.371657 0.323850 Sn\n0.648770 0.628342 0.676150 Sn\n0.886227 0.262882 0.253347 H\n0.274412 0.271003 0.899324 H\n0.345516 0.818171 0.092342 H\n0.725587 0.728996 0.100676 H\n0.758116 0.032489 0.745742 H\n0.754829 0.075794 0.370844 H\n0.083335 0.363981 0.800989 H\n0.654483 0.181829 0.907658 H\n0.916664 0.636018 0.199011 H\n0.245170 0.924205 0.629157 H\n0.241883 0.967511 0.254259 H\n0.113772 0.737117 0.746654 H\n0.821586 0.758214 0.171041 O\n0.178413 0.241785 0.828960 O\n0.207569 0.892951 0.166999 O\n0.204279 0.826113 0.764910 O\n0.795720 0.173887 0.235090 O\n0.792430 0.107049 0.833002 O\n0.700393 0.926515 0.595961 F\n0.030047 0.421247 0.287182 F\n0.969952 0.578752 0.712819 F\n0.440894 0.321841 0.006411 F\n0.559105 0.678159 0.993589 F\n0.299606 0.073485 0.404040 F\n",
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{
"id": "jvasp-46796",
"created_at": "2022-09-04T14:38:04.293644Z",
"updated_at": "2022-09-04T14:38:04.293663Z",
"structure_string": "Li6 Cr2 P2 C2 O14\n1.0\n0.000000 4.944552 0.122823\n6.435871 0.000000 0.000000\n0.000000 -0.960971 -8.526783\nLi Cr P C O\n6 2 2 2 14\ndirect\n0.831180 0.109224 0.929087 Li\n0.262675 0.530968 0.689400 Li\n0.776683 0.767990 0.619872 Li\n0.223317 0.267990 0.380128 Li\n0.737325 0.030968 0.310600 Li\n0.168820 0.609224 0.070913 Li\n0.262393 0.987221 0.738602 Cr\n0.737607 0.487221 0.261398 Cr\n0.245092 0.796662 0.389286 P\n0.754908 0.296662 0.610714 P\n0.664656 0.724817 0.947893 C\n0.335344 0.224817 0.052107 C\n0.493553 0.242839 0.186725 O\n0.133383 0.594128 0.300356 O\n0.118721 0.987018 0.303112 O\n0.838291 0.287310 0.440972 O\n0.562057 0.794283 0.403859 O\n0.437943 0.294283 0.596141 O\n0.903786 0.802806 0.968473 O\n0.881279 0.487018 0.696888 O\n0.866617 0.094128 0.699644 O\n0.506447 0.742839 0.813275 O\n0.433872 0.124733 0.940430 O\n0.566128 0.624733 0.059570 O\n0.161709 0.787310 0.559028 O\n0.096214 0.302806 0.031527 O\n",
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{
"id": "jvasp-32877",
"created_at": "2022-09-04T14:37:55.833085Z",
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"structure_string": "Ni4 H16 C8 S16 N8\n1.0\n7.032317 0.041532 0.000000\n0.006073 8.448827 0.000000\n0.000000 0.000000 12.732671\nNi H C S N\n4 16 8 16 8\ndirect\n0.861224 0.975495 0.873391 Ni\n0.638776 0.524505 0.373391 Ni\n0.138776 0.024505 0.126609 Ni\n0.361224 0.475495 0.626608 Ni\n0.514194 0.883351 0.853347 H\n0.309650 0.446884 0.912742 H\n0.014194 0.383351 0.646653 H\n0.190350 0.053116 0.412742 H\n0.682876 0.042878 0.487584 H\n0.866224 0.484305 0.736120 H\n0.633777 0.015695 0.236120 H\n0.182875 0.542879 0.012416 H\n0.809651 0.946884 0.587258 H\n0.985806 0.616649 0.353347 H\n0.485806 0.116649 0.146653 H\n0.817125 0.457122 0.987584 H\n0.690349 0.553116 0.087258 H\n0.317124 0.957122 0.512416 H\n0.133776 0.515695 0.263880 H\n0.366223 0.984306 0.763880 H\n0.604021 0.254125 0.261776 C\n0.191726 0.300869 0.025043 C\n0.395979 0.745875 0.738224 C\n0.808274 0.699131 0.974957 C\n0.691726 0.800869 0.474957 C\n0.104020 0.754126 0.238224 C\n0.308274 0.199131 0.525043 C\n0.895980 0.245874 0.761776 C\n0.282578 0.121500 0.985940 S\n0.782578 0.621500 0.514060 S\n0.506679 0.434498 0.228217 S\n0.051523 0.275922 0.133761 S\n0.448477 0.224078 0.633761 S\n0.493321 0.565502 0.771783 S\n0.993322 0.065503 0.728217 S\n0.948477 0.724078 0.866239 S\n0.258883 0.724588 0.627755 S\n0.217422 0.378500 0.485940 S\n0.717422 0.878500 0.014060 S\n0.006678 0.934498 0.271783 S\n0.741117 0.275412 0.372245 S\n0.241116 0.775413 0.127755 S\n0.758884 0.224587 0.872245 S\n0.551523 0.775922 0.366239 S\n0.575433 0.120564 0.210557 N\n0.225271 0.438012 0.978495 N\n0.075432 0.620565 0.289443 N\n0.924568 0.379435 0.710557 N\n0.274729 0.061988 0.478495 N\n0.424567 0.879436 0.789443 N\n0.725271 0.938012 0.521505 N\n0.774729 0.561988 0.021505 N\n",
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{
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"created_at": "2022-09-04T14:37:49.229395Z",
"updated_at": "2022-09-04T14:37:49.229422Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.348116 0.000000 0.000000\n-1.674058 2.899548 -0.000307\n0.000000 -0.003783 35.741665\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.333333 0.666666 0.332459 Te\n0.333190 0.666381 0.226051 Te\n0.333061 0.666122 0.091608 Mo\n0.333480 0.666960 0.473988 Mo\n0.666596 0.333190 0.279282 Mo\n0.666868 0.333736 0.658064 W\n0.333606 0.667212 0.704879 Se\n0.666764 0.333526 0.427341 Se\n0.666868 0.333732 0.520608 Se\n0.333461 0.666923 0.611196 Se\n0.666341 0.332680 0.049187 S\n0.666441 0.332881 0.134086 S\n",
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{
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"created_at": "2022-09-04T14:37:49.952434Z",
"updated_at": "2022-09-04T14:37:49.952462Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.404621 -0.000000 0.000001\n-1.702311 2.948479 -0.000017\n0.000009 -0.000227 35.927460\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.666661 0.333318 0.044023 Te\n0.666666 0.333337 0.414110 Te\n0.666661 0.333319 0.148475 Te\n0.666666 0.333337 0.518600 Te\n0.333328 0.666654 0.096174 Mo\n0.333334 0.666672 0.466390 Mo\n0.666670 0.333336 0.281306 Mo\n0.666666 0.333335 0.659047 W\n0.333347 0.666697 0.705003 Se\n0.333325 0.666651 0.613006 Se\n0.333331 0.666657 0.323089 S\n0.333346 0.666685 0.239522 S\n",
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{
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"created_at": "2022-09-04T14:37:56.696911Z",
"updated_at": "2022-09-04T14:37:56.696922Z",
"structure_string": "Li4 Ti3 Co3 Ni2 O16\n1.0\n5.696647 -0.015190 0.056707\n2.788546 4.967183 0.059999\n0.129287 0.065771 9.388334\nLi Ti Co Ni O\n4 3 3 2 16\ndirect\n0.324579 0.324669 0.892056 Li\n0.022906 0.022672 0.994469 Li\n0.016709 0.016181 0.496181 Li\n0.656086 0.656313 0.401854 Li\n0.660322 0.162469 0.212488 Ti\n0.161970 0.660351 0.212467 Ti\n0.832526 0.832619 0.709980 Ti\n0.828471 0.341361 0.713361 Co\n0.341518 0.828288 0.713365 Co\n0.174748 0.174680 0.212958 Co\n0.332012 0.331958 0.489640 Ni\n0.664404 0.664441 0.981674 Ni\n0.838102 0.838209 0.099550 O\n0.836721 0.336390 0.103026 O\n0.664584 0.664323 0.604333 O\n0.511786 0.953363 0.842546 O\n0.953336 0.511829 0.842536 O\n0.166935 0.166712 0.608289 O\n0.030685 0.471836 0.342285 O\n0.473861 0.474102 0.343705 O\n0.166005 0.675835 0.599582 O\n0.003179 0.003122 0.811460 O\n0.002832 0.002947 0.311110 O\n0.338682 0.338604 0.096492 O\n0.513145 0.513088 0.827508 O\n0.676138 0.165782 0.599541 O\n0.471675 0.030942 0.342325 O\n0.336409 0.836607 0.103062 O\n",
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{
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"created_at": "2022-09-04T14:37:39.943762Z",
"updated_at": "2022-09-04T14:37:39.943793Z",
"structure_string": "K2 Sn2 S2 O8 F2\n1.0\n6.045359 -0.007108 0.036065\n-2.379128 6.711920 0.004350\n-1.512703 -2.812699 6.398006\nK Sn S O F\n2 2 2 8 2\ndirect\n0.690080 0.338738 0.130603 K\n0.309921 0.661262 0.869399 K\n0.877854 0.945924 0.707507 Sn\n0.122146 0.054076 0.292495 Sn\n0.672517 0.357275 0.656633 S\n0.327484 0.642725 0.343368 S\n0.522335 0.645391 0.249513 O\n0.477666 0.354609 0.750489 O\n0.182760 0.423810 0.335821 O\n0.146647 0.706139 0.230838 O\n0.553711 0.198767 0.431606 O\n0.446290 0.801233 0.568396 O\n0.817241 0.576190 0.664181 O\n0.853353 0.293861 0.769164 O\n0.233168 0.025319 0.024098 F\n0.766832 0.974681 0.975904 F\n",
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"created_at": "2022-09-04T14:37:56.840972Z",
"updated_at": "2022-09-04T14:37:56.840995Z",
"structure_string": "Li4 Dy2 P2 C2 O14\n1.0\n9.545472 0.000000 0.343865\n0.000000 6.593651 0.000000\n0.477684 0.000000 4.666770\nLi Dy P C O\n4 2 2 2 14\ndirect\n0.163051 0.997016 0.209214 Li\n0.163051 0.502984 0.209214 Li\n0.836949 0.497016 0.790785 Li\n0.836949 0.002984 0.790785 Li\n0.373804 0.750000 0.735575 Dy\n0.626196 0.250000 0.264424 Dy\n0.385506 0.250000 0.756337 P\n0.614494 0.750000 0.243662 P\n0.074695 0.750000 0.718488 C\n0.925305 0.250000 0.281511 C\n0.822983 0.250000 0.502246 O\n0.690682 0.940865 0.112930 O\n0.690682 0.559135 0.112930 O\n0.545479 0.250000 0.800374 O\n0.607802 0.750000 0.575834 O\n0.392198 0.250000 0.424165 O\n0.114650 0.750000 0.971092 O\n0.309318 0.440865 0.887069 O\n0.309318 0.059135 0.887069 O\n0.177017 0.750000 0.497753 O\n0.885350 0.250000 0.028907 O\n0.055050 0.250000 0.320432 O\n0.454521 0.750000 0.199625 O\n0.944950 0.750000 0.679567 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Dy",
"P",
"C",
"O"
],
"chemical_system": "C-Dy-Li-O-P",
"density": 3.7605098876726717,
"density_atomic": 0.08201170432894753,
"volume": 292.641156483426,
"volume_molar": 7.343025985468242,
"formula_full": "Li4 Dy2 P2 C2 O14",
"formula_reduced": "Li2DyPCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.7071497083333336,
"spacegroup": 11
}
]
}