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{
"id": "jvasp-117342",
"created_at": "2022-09-04T14:38:26.368490Z",
"updated_at": "2022-09-04T14:38:26.368523Z",
"structure_string": "U6 Al8 Fe5 Si9\n1.0\n10.209228 0.012822 -4.414004\n-0.496789 3.998724 -10.367032\n0.000328 -0.012822 11.122580\nU Al Fe Si\n6 8 5 9\ndirect\n0.872715 0.872714 -0.000001 U\n0.127285 0.127285 -0.000000 U\n0.189145 0.874758 0.314386 U\n0.439628 0.125241 0.314386 U\n0.560373 0.874758 0.685614 U\n0.810856 0.125241 0.685614 U\n0.150834 0.000000 0.150834 Al\n0.263980 0.763980 0.500000 Al\n0.736020 0.236019 0.500000 Al\n0.849166 0.000000 0.849166 Al\n0.336453 0.500000 0.836453 Al\n0.617121 0.617120 -0.000000 Al\n0.382879 0.382879 -0.000000 Al\n0.663547 0.499999 0.163547 Al\n0.028388 0.713559 0.314829 Fe\n0.601270 0.286440 0.314829 Fe\n0.000000 0.500000 0.500000 Fe\n0.971612 0.286440 0.685171 Fe\n0.398731 0.713559 0.685171 Fe\n0.933711 0.588507 0.345202 Si\n0.871215 0.739493 0.131720 Si\n0.392227 0.260506 0.131720 Si\n0.607774 0.739493 0.868279 Si\n0.128786 0.260506 0.868280 Si\n0.066290 0.411492 0.654798 Si\n0.243305 0.588508 0.654798 Si\n0.756695 0.411491 0.345202 Si\n0.500000 0.000000 0.500000 Si\n",
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{
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"structure_string": "Li3 Ti3 Co3 F18\n1.0\n8.624911 -0.000000 0.000000\n-4.312455 7.469393 0.000000\n-0.000000 -0.000000 4.598238\nLi Ti Co F\n3 3 3 18\ndirect\n0.683268 0.000000 0.500000 Li\n0.000000 0.683268 0.500000 Li\n0.316732 0.316732 0.500000 Li\n0.338882 0.000000 -0.000000 Ti\n0.000000 0.338882 -0.000000 Ti\n0.661118 0.661118 -0.000000 Ti\n0.333334 0.666666 0.497672 Co\n0.666667 0.333333 0.502329 Co\n0.000000 0.000000 0.000000 Co\n0.122078 0.886826 0.244079 F\n0.772356 0.561727 0.249363 F\n0.210629 0.438273 0.750638 F\n0.789371 0.227644 0.249363 F\n0.438273 0.210629 0.249363 F\n0.886826 0.122078 0.755922 F\n0.877922 0.764748 0.755922 F\n0.235252 0.113174 0.755922 F\n0.554260 0.450390 0.752437 F\n0.113174 0.235252 0.244079 F\n0.896130 0.445740 0.752437 F\n0.227644 0.789371 0.750638 F\n0.445740 0.896130 0.247563 F\n0.549610 0.103870 0.752437 F\n0.450390 0.554260 0.247563 F\n0.103870 0.549610 0.247563 F\n0.764748 0.877922 0.244079 F\n0.561727 0.772356 0.750638 F\n",
"nsites": 27,
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"Ti",
"Co",
"F"
],
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"density_atomic": 0.09114490264486874,
"volume": 296.2315962440719,
"volume_molar": 6.6072161857084755,
"formula_full": "Li3 Ti3 Co3 F18",
"formula_reduced": "LiTiCoF6",
"formula_anonymous": "ABCD6",
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"spacegroup": 150
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{
"id": "jvasp-112351",
"created_at": "2022-09-04T14:38:26.382160Z",
"updated_at": "2022-09-04T14:38:26.382184Z",
"structure_string": "Rb12 Sn2 Sb6 O1\n1.0\n12.392288 0.000000 0.000000\n-6.196144 10.732036 0.000000\n-0.000000 -0.000000 6.215280\nRb Sn Sb O\n12 2 6 1\ndirect\n0.454281 0.545720 0.250124 Rb\n0.222520 0.111259 0.728218 Rb\n0.888741 0.111259 0.728218 Rb\n0.777481 0.888741 0.271782 Rb\n0.111259 0.222520 0.271782 Rb\n0.111260 0.888741 0.271782 Rb\n0.888741 0.777481 0.728218 Rb\n0.545720 0.091439 0.749876 Rb\n0.545720 0.454281 0.749876 Rb\n0.091439 0.545720 0.250124 Rb\n0.454281 0.908561 0.250124 Rb\n0.908561 0.454281 0.749876 Rb\n0.333334 0.666667 0.752283 Sn\n0.666667 0.333333 0.247717 Sn\n0.590018 0.795009 0.758900 Sb\n0.795009 0.204992 0.241100 Sb\n0.795009 0.590018 0.241100 Sb\n0.409982 0.204992 0.241100 Sb\n0.204992 0.795009 0.758900 Sb\n0.204992 0.409982 0.758900 Sb\n0.000000 0.000000 0.500000 O\n",
"nsites": 21,
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"O"
],
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"volume": 826.5979374866199,
"volume_molar": 23.704233959381458,
"formula_full": "Rb12 Sn2 Sb6 O1",
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"spacegroup": 164
},
{
"id": "jvasp-119248",
"created_at": "2022-09-04T14:38:28.203105Z",
"updated_at": "2022-09-04T14:38:28.203126Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n5.153546 -0.013083 -2.566766\n1.957263 6.225366 0.669987\n0.046528 0.029919 6.549613\nLi V O F\n8 4 8 4\ndirect\n1.000000 0.666672 0.333335 Li\n0.499999 0.666671 0.333335 Li\n0.250001 0.666671 0.833335 Li\n0.750002 0.666672 0.833335 Li\n0.243017 -0.000967 0.485447 Li\n0.743017 -0.000968 0.485446 Li\n0.256984 0.334310 0.181224 Li\n0.756983 0.334310 0.181224 Li\n0.498284 0.015781 0.004427 V\n0.501715 0.317563 0.662242 V\n0.998281 0.015779 0.004428 V\n0.001721 0.317565 0.662240 V\n0.871061 0.991064 0.237636 O\n0.371060 0.991063 0.237638 O\n0.128938 0.342282 0.429032 O\n0.628938 0.342282 0.429029 O\n0.629191 0.000419 0.758561 O\n0.129190 0.000417 0.758561 O\n0.370809 0.332927 0.908106 O\n0.870810 0.332930 0.908107 O\n0.378904 0.660600 0.588089 F\n0.121096 0.672746 0.078580 F\n0.621097 0.672745 0.078580 F\n0.878903 0.660599 0.588089 F\n",
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"elements": [
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"V",
"O",
"F"
],
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"density": 3.64966067018032,
"density_atomic": 0.11385928257595253,
"volume": 210.78650292733255,
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"formula_full": "Li8 V4 O8 F4",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 12
},
{
"id": "jvasp-12582",
"created_at": "2022-09-04T14:38:28.634526Z",
"updated_at": "2022-09-04T14:38:28.634555Z",
"structure_string": "Zn2 H4 Se2 O10\n1.0\n5.125008 -0.061436 -1.596573\n-1.231402 4.975252 -1.596573\n0.006371 0.008040 7.681996\nZn H Se O\n2 4 2 10\ndirect\n-0.000000 0.000000 0.500000 Zn\n0.500000 0.499999 0.000000 Zn\n0.628871 0.036987 0.202307 H\n0.463013 0.871129 0.297694 H\n0.371130 0.963012 0.797695 H\n0.536988 0.128870 0.702307 H\n0.912283 0.587717 0.750001 Se\n0.087718 0.412282 0.250000 Se\n0.196385 0.291573 0.426985 O\n0.813659 0.248397 0.656307 O\n0.748397 0.313658 0.156307 O\n0.186342 0.751602 0.343694 O\n0.381558 0.118442 0.750001 O\n0.618443 0.881557 0.250001 O\n0.791573 0.696384 0.926985 O\n0.803616 0.708426 0.573016 O\n0.208427 0.303615 0.073016 O\n0.251603 0.686341 0.843695 O\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.0921051634364429,
"volume": 195.42878301737,
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"formula_full": "Zn2 H4 Se2 O10",
"formula_reduced": "ZnH2SeO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 2.125142362962963,
"spacegroup": 15
},
{
"id": "jvasp-117378",
"created_at": "2022-09-04T14:38:26.393333Z",
"updated_at": "2022-09-04T14:38:26.393361Z",
"structure_string": "Na2 Lu2 Ti4 O12\n1.0\n5.244559 -0.000000 0.000000\n0.000000 5.496092 0.000000\n-0.000000 -0.000000 7.541518\nNa Lu Ti O\n2 2 4 12\ndirect\n0.493242 0.711521 0.500000 Na\n0.993242 0.288479 -0.000000 Na\n0.020181 0.172994 0.500000 Lu\n0.520181 0.827006 -0.000000 Lu\n0.510924 0.265041 0.752266 Ti\n0.010924 0.734959 0.252265 Ti\n0.510924 0.265041 0.247735 Ti\n0.010924 0.734959 0.747735 Ti\n0.683888 0.561484 0.191929 O\n0.782549 0.037556 0.795295 O\n0.683888 0.561484 0.808072 O\n0.782549 0.037556 0.204706 O\n0.282549 0.962443 0.295294 O\n0.615617 0.279627 0.500000 O\n0.416238 0.220231 -0.000000 O\n0.115617 0.720373 -0.000000 O\n0.183888 0.438516 0.308071 O\n0.916238 0.779768 0.500000 O\n0.183888 0.438516 0.691929 O\n0.282549 0.962443 0.704706 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.953515085785514,
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"volume": 217.38107958681,
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},
{
"id": "jvasp-59408",
"created_at": "2022-09-04T14:38:11.062938Z",
"updated_at": "2022-09-04T14:38:11.062958Z",
"structure_string": "Zn4 Sb4 As4 O20\n1.0\n0.000000 7.622489 -0.000369\n7.632671 0.000000 0.000000\n0.000000 -0.000599 -8.703985\nZn Sb As O\n4 4 4 20\ndirect\n0.928926 0.419608 0.845678 Zn\n0.571073 0.580390 0.345677 Zn\n0.428927 0.080390 0.654324 Zn\n0.071074 0.919608 0.154323 Zn\n0.036902 0.518629 0.510109 Sb\n0.463097 0.481373 0.010099 Sb\n0.536903 0.981373 -0.010099 Sb\n0.963098 0.018629 0.489892 Sb\n0.349890 0.183477 0.323756 As\n0.150112 0.816523 0.823759 As\n0.650110 0.683477 0.676245 As\n0.849888 0.316523 0.176242 As\n0.108305 0.606578 0.761235 O\n0.573846 0.661289 0.139805 O\n0.926158 0.338701 0.639807 O\n0.318911 0.050481 0.164536 O\n0.181083 0.949514 0.664535 O\n0.818917 0.449514 0.335465 O\n0.681089 0.550480 0.835464 O\n0.391694 0.393419 0.261223 O\n0.891695 0.106578 0.238766 O\n0.160452 0.206311 0.433483 O\n0.507822 0.106157 0.445983 O\n0.992178 0.893847 0.945975 O\n0.007822 0.393847 0.054025 O\n0.492178 0.606157 0.554017 O\n0.426154 0.161289 0.860195 O\n0.339556 0.793690 0.933483 O\n0.660444 0.293690 0.066517 O\n0.839548 0.706310 0.566518 O\n0.608306 0.893419 0.738778 O\n0.073842 0.838701 0.360194 O\n",
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"density_atomic": 0.06319147515913326,
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"formula_full": "Zn4 Sb4 As4 O20",
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"formula_anonymous": "ABCD5",
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"spacegroup": 19
},
{
"id": "jvasp-117311",
"created_at": "2022-09-04T14:38:26.431324Z",
"updated_at": "2022-09-04T14:38:26.431359Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n2.837012 0.001232 0.006664\n1.420461 9.346562 0.853019\n0.011734 -0.020727 4.959867\nLi Mn Co O\n4 2 2 8\ndirect\n0.124998 0.749997 0.375000 Li\n0.624997 0.749998 0.875002 Li\n0.874185 0.252417 0.629633 Li\n0.375816 0.247587 0.120366 Li\n0.499917 0.000320 0.499781 Mn\n0.750081 0.499679 0.250219 Mn\n0.000096 -0.000239 -0.000045 Co\n0.249903 0.500238 0.750045 Co\n0.446414 0.110533 0.813711 O\n0.803585 0.389467 0.936287 O\n0.696363 0.610687 0.563254 O\n0.553634 0.889312 0.186748 O\n0.943681 0.112496 0.312059 O\n0.306317 0.387506 0.437940 O\n0.193684 0.612268 0.063104 O\n0.056315 0.887729 0.686897 O\n",
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"density_atomic": 0.12161942736500128,
"volume": 131.5579290797118,
"volume_molar": 4.95162729382576,
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"spacegroup": 12
},
{
"id": "jvasp-57317",
"created_at": "2022-09-04T14:38:12.783811Z",
"updated_at": "2022-09-04T14:38:12.783837Z",
"structure_string": "Ba2 Tb4 Mn4 O14\n1.0\n5.516159 0.002468 0.000015\n0.003124 5.601981 -0.000163\n0.001696 2.800567 9.906744\nTb Ba Mn O\n4 2 4 14\ndirect\n0.734436 0.541741 0.365659 Tb\n0.265565 0.458259 0.634341 Tb\n0.265574 0.092600 0.365659 Tb\n0.734426 0.907401 0.634341 Tb\n0.747020 0.742450 0.000003 Ba\n0.252980 0.257550 -0.000003 Ba\n0.753613 0.349200 0.793458 Mn\n0.246384 0.857349 0.793459 Mn\n0.246388 0.650801 0.206543 Mn\n0.753616 0.142652 0.206542 Mn\n0.000000 0.393512 0.212968 O\n-0.000000 0.606488 0.787032 O\n0.726978 0.530367 0.580492 O\n0.759587 0.222846 -0.000004 O\n0.273023 0.469634 0.419509 O\n0.500003 0.399186 0.201625 O\n0.499998 0.600815 0.798376 O\n0.000000 0.875672 0.248649 O\n0.273026 0.889139 0.580489 O\n0.726974 0.110861 0.419512 O\n0.240413 0.777153 0.000005 O\n0.500005 0.882370 0.235251 O\n-0.000000 0.124328 0.751351 O\n0.499996 0.117630 0.764750 O\n",
"nsites": 24,
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],
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"density_atomic": 0.07839681693005228,
"volume": 306.13487817258493,
"volume_molar": 7.681613866253159,
"formula_full": "Ba2 Tb4 Mn4 O14",
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"formula_anonymous": "AB2C2D7",
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"spacegroup": 12
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{
"id": "jvasp-9753",
"created_at": "2022-09-04T14:38:11.376845Z",
"updated_at": "2022-09-04T14:38:11.376874Z",
"structure_string": "K2 Ta2 Cu4 Se8\n1.0\n5.455367 0.000000 -1.639884\n-0.000000 7.719726 -0.000000\n0.000146 -0.000000 9.894552\nK Ta Cu Se\n2 2 4 8\ndirect\n0.442050 0.750000 0.364946 K\n0.077104 0.250000 0.635054 K\n0.610632 0.250000 0.220608 Ta\n0.390024 0.750000 0.779392 Ta\n0.109112 0.250000 0.217863 Cu\n0.891249 0.750000 0.782137 Cu\n0.519235 0.500000 0.000000 Cu\n0.519235 0.000000 0.000000 Cu\n0.254136 0.250000 0.006369 Se\n0.247767 0.750000 0.993631 Se\n0.468258 0.250000 0.428343 Se\n0.039916 0.750000 0.571658 Se\n0.637944 0.008421 0.780645 Se\n0.857301 0.991580 0.219356 Se\n0.637944 0.491580 0.780645 Se\n0.857301 0.508421 0.219356 Se\n",
"nsites": 16,
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],
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"volume": 416.7004023911464,
"volume_molar": 15.683927987175775,
"formula_full": "K2 Ta2 Cu4 Se8",
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{
"id": "jvasp-21042",
"created_at": "2022-09-04T14:38:12.743802Z",
"updated_at": "2022-09-04T14:38:12.743826Z",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Ca-Co-Ge-O",
"density": 4.715607636602344,
"density_atomic": 0.08764652758492154,
"volume": 912.7572101756941,
"volume_molar": 6.870940499228668,
"formula_full": "Ca12 Co8 Ge12 O48",
"formula_reduced": "Ca3Co2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.2053161455,
"spacegroup": 230
},
{
"id": "jvasp-111400",
"created_at": "2022-09-04T14:38:26.410692Z",
"updated_at": "2022-09-04T14:38:26.410712Z",
"structure_string": "Li1 Co2 Cu1 O6\n1.0\n6.390753 0.004789 -1.428908\n0.613847 2.737756 -0.000001\n0.128428 -0.028796 5.606375\nLi Co Cu O\n1 2 1 6\ndirect\n0.634697 0.682652 0.135883 Li\n-0.000841 0.000421 0.000280 Co\n0.689886 0.655057 0.648844 Co\n0.318332 0.340835 0.366847 Cu\n0.968167 0.515917 0.203538 O\n0.390033 0.804983 0.591847 O\n0.697361 0.151319 0.882108 O\n0.294393 0.852805 0.131730 O\n0.684793 0.157604 0.432900 O\n0.989846 0.505077 0.772694 O\n",
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"elements": [
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],
"chemical_system": "Co-Cu-Li-O",
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"density_atomic": 0.10141768599521216,
"volume": 98.60213139227109,
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"formula_full": "Li1 Co2 Cu1 O6",
"formula_reduced": "LiCo2CuO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 8
}
]
}