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{
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{
"id": "jvasp-44376",
"created_at": "2022-09-04T14:36:37.103583Z",
"updated_at": "2022-09-04T14:36:37.103619Z",
"structure_string": "Li4 Fe6 Sb2 O16\n1.0\n5.706186 0.000146 0.000046\n-2.852962 4.941515 -0.000173\n-0.000116 0.000088 9.588293\nLi Fe Sb O\n4 6 2 16\ndirect\n0.333340 0.666682 0.899225 Li\n-0.000033 0.000040 0.992253 Li\n0.000018 -0.000010 0.492251 Li\n0.666662 0.333348 0.399223 Li\n0.826191 0.652329 0.715647 Fe\n0.347693 0.173835 0.715645 Fe\n0.826194 0.173835 0.715651 Fe\n0.173809 0.347686 0.215647 Fe\n0.173813 0.826188 0.215645 Fe\n0.652310 0.826189 0.215648 Fe\n0.333345 0.666672 0.493663 Sb\n0.666655 0.333356 0.993662 Sb\n0.316705 0.158387 0.100387 O\n0.841613 0.683303 0.100390 O\n0.666682 0.333326 0.605073 O\n0.515387 0.030710 0.836775 O\n0.515368 0.484667 0.836760 O\n0.683299 0.841637 0.600391 O\n0.484636 0.515364 0.336764 O\n0.030689 0.515377 0.336773 O\n0.158377 0.316720 0.600396 O\n0.000039 0.000001 0.805265 O\n-0.000018 0.000020 0.305262 O\n0.333308 0.666682 0.105073 O\n0.969308 0.484640 0.836784 O\n0.158385 0.841626 0.600411 O\n0.484623 0.969312 0.336774 O\n0.841605 0.158386 0.100411 O\n",
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{
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"structure_string": "Ba2 Si8 O18\n1.0\n3.282380 -5.685249 -0.000000\n3.282380 5.685249 0.000000\n0.000000 0.000000 9.464062\nBa Si O\n2 8 18\ndirect\n0.333333 0.666667 0.500000 Ba\n0.333333 0.666667 0.000000 Ba\n0.666667 0.333333 0.000000 Si\n0.787517 0.699125 0.750000 Si\n0.300875 0.088391 0.750000 Si\n0.666667 0.333333 0.500000 Si\n0.787517 0.088391 0.250000 Si\n0.911609 0.699125 0.250000 Si\n0.300875 0.212483 0.250000 Si\n0.911609 0.212483 0.750000 Si\n0.894295 0.337965 0.606887 O\n0.734885 0.811721 0.250000 O\n0.076836 0.265115 0.250000 O\n0.188279 0.923164 0.250000 O\n0.076836 0.811721 0.750000 O\n0.734885 0.923164 0.750000 O\n0.188279 0.265115 0.750000 O\n0.894295 0.337965 0.893112 O\n0.894295 0.556330 0.393112 O\n0.662035 0.105705 0.106887 O\n0.894295 0.556330 0.106887 O\n0.443670 0.337965 0.106887 O\n0.662035 0.556330 0.893112 O\n0.443670 0.337965 0.393112 O\n0.662035 0.556330 0.606887 O\n0.662035 0.105705 0.393112 O\n0.443670 0.105705 0.893112 O\n0.443670 0.105705 0.606887 O\n",
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{
"id": "jvasp-42255",
"created_at": "2022-09-04T14:36:16.680649Z",
"updated_at": "2022-09-04T14:36:16.680659Z",
"structure_string": "Li4 Ti3 V3 Te2 O16\n1.0\n5.898339 -0.001237 0.002342\n-2.948152 5.164796 0.016094\n-0.004259 0.020967 10.218654\nLi Ti V Te O\n4 3 3 2 16\ndirect\n0.334506 0.669027 0.098114 Li\n0.999443 0.998885 0.011720 Li\n-0.000401 -0.000767 0.507093 Li\n0.663396 0.326827 0.602181 Li\n0.162821 0.816685 0.779360 Ti\n0.653851 0.816691 0.779361 Ti\n0.824896 0.649817 0.273698 Ti\n0.352902 0.173150 0.283272 V\n0.820218 0.173150 0.283275 V\n0.174564 0.349141 0.787949 V\n0.330104 0.660239 0.492207 Te\n0.660263 0.320529 -0.000629 Te\n0.846971 0.693959 0.896959 O\n0.316970 0.154830 0.901457 O\n0.672078 0.344184 0.396058 O\n0.981852 0.497806 0.170346 O\n0.515931 0.497794 0.170335 O\n0.158476 0.316980 0.396387 O\n0.498142 0.512550 0.675251 O\n0.486210 0.972435 0.675136 O\n0.675663 0.839006 0.397770 O\n0.000452 0.000941 0.193813 O\n0.000706 0.001423 0.689833 O\n0.339304 0.678625 0.895261 O\n0.514846 0.029724 0.161453 O\n0.163308 0.839013 0.397774 O\n0.014381 0.512544 0.675254 O\n0.837854 0.154826 0.901458 O\n",
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"formula_full": "Li4 Ti3 V3 Te2 O16",
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{
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"created_at": "2022-09-04T14:36:17.919131Z",
"updated_at": "2022-09-04T14:36:17.919153Z",
"structure_string": "Mg4 Al8 O16\n1.0\n2.808374 0.000000 0.000000\n-0.000000 8.731150 0.000000\n0.000000 0.000000 10.010210\nMg Al O\n4 8 16\ndirect\n0.250000 0.254523 0.151916 Mg\n0.749999 0.745477 0.848084 Mg\n0.250000 0.754523 0.348084 Mg\n0.749999 0.245477 0.651916 Mg\n0.250000 0.912902 0.603475 Al\n0.250000 0.412902 0.896525 Al\n0.749999 0.587098 0.103475 Al\n0.749999 0.558787 0.616814 Al\n0.250000 0.441213 0.383186 Al\n0.749999 0.058787 0.883186 Al\n0.250000 0.941213 0.116814 Al\n0.749999 0.087098 0.396525 Al\n0.250000 0.700826 0.668817 O\n0.749999 0.299174 0.331183 O\n0.250000 0.911523 0.929585 O\n0.749999 0.879886 0.470541 O\n0.250000 0.120114 0.529459 O\n0.749999 0.379886 0.029459 O\n0.250000 0.620114 0.970541 O\n0.749999 0.463279 0.783620 O\n0.250000 0.536721 0.216380 O\n0.749999 0.963279 0.716380 O\n0.250000 0.036721 0.283620 O\n0.749999 0.588477 0.429585 O\n0.250000 0.411523 0.570415 O\n0.749999 0.088477 0.070415 O\n0.749999 0.799174 0.168817 O\n0.250000 0.200826 0.831183 O\n",
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"formula_full": "Mg4 Al8 O16",
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{
"id": "jvasp-99030",
"created_at": "2022-09-04T14:36:31.676034Z",
"updated_at": "2022-09-04T14:36:31.676061Z",
"structure_string": "Rb4 S4 F20\n1.0\n6.018661 -0.000000 0.000000\n-0.000000 7.693199 0.000000\n0.000000 0.000000 9.758248\nRb S F\n4 4 20\ndirect\n0.250000 0.852568 0.156608 Rb\n0.750000 0.352568 0.343392 Rb\n0.250000 0.647433 0.656608 Rb\n0.750000 0.147433 0.843392 Rb\n0.250000 0.354171 0.097026 S\n0.750000 0.645829 0.902974 S\n0.750000 0.854172 0.402974 S\n0.250000 0.145829 0.597026 S\n0.037685 0.309704 0.579248 F\n0.537685 0.690296 0.420752 F\n0.962315 0.809704 0.920752 F\n0.462315 0.190296 0.079248 F\n0.955702 0.006695 0.355101 F\n0.455702 -0.006695 0.644899 F\n0.250000 0.201525 0.757548 F\n0.044298 -0.006695 0.644899 F\n0.544297 0.006695 0.355101 F\n0.955702 0.493305 0.855101 F\n0.455702 0.506695 0.144899 F\n0.537685 0.809704 0.920752 F\n0.037685 0.190296 0.079248 F\n0.462315 0.309704 0.579248 F\n0.962315 0.690296 0.420752 F\n0.250000 0.298475 0.257548 F\n0.750000 0.701525 0.742453 F\n0.750000 0.798475 0.242453 F\n0.544297 0.493305 0.855101 F\n0.044298 0.506695 0.144899 F\n",
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{
"id": "jvasp-99132",
"created_at": "2022-09-04T14:36:17.014748Z",
"updated_at": "2022-09-04T14:36:17.014774Z",
"structure_string": "Rb4 Si4 Bi4 S16\n1.0\n6.524203 0.000000 -0.316337\n0.000000 6.757537 0.000000\n-0.149012 0.000000 16.894253\nRb Si Bi S\n4 4 4 16\ndirect\n0.248187 0.244745 0.965477 Rb\n0.748186 0.255255 0.465477 Rb\n0.251814 0.744746 0.534522 Rb\n0.751813 0.755255 0.034522 Rb\n0.955085 0.268777 0.158661 Si\n0.455085 0.231223 0.658661 Si\n0.544914 0.768778 0.341339 Si\n0.044915 0.731223 0.841339 Si\n0.961870 0.286633 0.722777 Bi\n0.038129 0.713367 0.277222 Bi\n0.461870 0.213367 0.222778 Bi\n0.538129 0.786633 0.777222 Bi\n0.865734 0.992639 0.856110 S\n0.840836 0.494854 0.864762 S\n0.340837 0.005146 0.364762 S\n0.159163 0.505146 0.135238 S\n0.180592 0.240754 0.584582 S\n0.819408 0.759247 0.415418 S\n0.623748 0.813220 0.220146 S\n0.376251 0.186781 0.779853 S\n0.680592 0.259246 0.084582 S\n0.876251 0.313220 0.279853 S\n0.134265 0.007361 0.143889 S\n0.634265 0.492639 0.643889 S\n0.659163 0.994855 0.635237 S\n0.365734 0.507361 0.356111 S\n0.319408 0.740754 0.915418 S\n0.123749 0.686781 0.720146 S\n",
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"formula_full": "Rb4 Si4 Bi4 S16",
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{
"id": "jvasp-42268",
"created_at": "2022-09-04T14:36:18.426890Z",
"updated_at": "2022-09-04T14:36:18.426904Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n4.778685 0.000000 0.000000\n0.000000 6.201839 0.000000\n0.000000 0.000000 9.991484\nLi Mn Si O\n4 4 4 16\ndirect\n0.056126 0.006586 0.219081 Li\n0.443873 0.006586 0.719081 Li\n0.556126 0.506586 0.280919 Li\n0.943873 0.506586 0.780919 Li\n0.000002 0.256522 0.499996 Mn\n0.499997 0.256522 -0.000004 Mn\n0.500002 0.756522 0.000004 Mn\n-0.000002 0.756522 0.500004 Mn\n0.906305 0.006521 0.905884 Si\n0.593694 0.006521 0.405884 Si\n0.406305 0.506521 0.594115 Si\n0.093694 0.506521 0.094116 Si\n0.754978 0.229428 0.850288 O\n0.742905 0.506520 0.594594 O\n0.757094 0.506520 0.094594 O\n0.745021 0.229428 0.350288 O\n0.745004 0.783600 0.350304 O\n0.759655 0.006526 0.558870 O\n0.240344 0.506526 0.441129 O\n0.245004 0.283599 0.149696 O\n0.254978 0.729428 0.649711 O\n0.242905 0.006519 0.905406 O\n0.257094 0.006519 0.405406 O\n0.245021 0.729428 0.149712 O\n0.754995 0.783600 0.850304 O\n0.259655 0.506526 0.941129 O\n0.254995 0.283599 0.649696 O\n0.740344 0.006526 0.058871 O\n",
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"formula_full": "Li4 Mn4 Si4 O16",
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{
"id": "jvasp-91378",
"created_at": "2022-09-04T14:36:17.472920Z",
"updated_at": "2022-09-04T14:36:17.472954Z",
"structure_string": "Ca4 Lu8 O16\n1.0\n3.282141 0.000000 0.000000\n-0.000000 9.683489 0.000000\n0.000000 0.000000 11.528976\nCa Lu O\n4 8 16\ndirect\n0.750000 0.753987 0.350692 Ca\n0.250000 0.246013 0.649309 Ca\n0.750000 0.253987 0.149308 Ca\n0.250000 0.746013 0.850692 Ca\n0.250000 0.077650 0.887155 Lu\n0.750000 0.922350 0.112846 Lu\n0.750000 0.422350 0.387155 Lu\n0.250000 0.577650 0.612846 Lu\n0.750000 0.922801 0.610313 Lu\n0.250000 0.577199 0.110313 Lu\n0.750000 0.422801 0.889687 Lu\n0.250000 0.077199 0.389687 Lu\n0.750000 0.510572 0.214568 O\n0.250000 0.577886 0.420457 O\n0.750000 0.422114 0.579544 O\n0.250000 0.989428 0.714568 O\n0.750000 0.010572 0.285432 O\n0.250000 0.489428 0.785432 O\n0.250000 0.369524 0.021057 O\n0.250000 0.787166 0.180526 O\n0.250000 0.869524 0.478943 O\n0.750000 0.130476 0.521057 O\n0.250000 0.287166 0.319474 O\n0.750000 0.712834 0.680526 O\n0.750000 0.922114 0.920457 O\n0.750000 0.212834 0.819474 O\n0.750000 0.630476 0.978943 O\n0.250000 0.077886 0.079544 O\n",
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"volume": 366.42055903441155,
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"formula_full": "Ca4 Lu8 O16",
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"spacegroup": 62
},
{
"id": "jvasp-42171",
"created_at": "2022-09-04T14:36:39.397533Z",
"updated_at": "2022-09-04T14:36:39.397548Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n4.882162 0.000000 0.000000\n0.000000 6.298709 0.000000\n0.000000 0.000000 8.986213\nLi Mn Si O\n4 4 4 16\ndirect\n0.465512 0.250000 0.835863 Li\n0.034488 0.250000 0.335863 Li\n0.965511 0.750000 0.664137 Li\n0.534488 0.750000 0.164137 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.034352 0.750000 0.319852 Si\n0.465648 0.750000 0.819852 Si\n0.534351 0.250000 0.180148 Si\n0.965648 0.250000 0.680147 Si\n0.103916 0.750000 0.134724 O\n0.709609 0.750000 0.365972 O\n0.396084 0.750000 0.634724 O\n0.790391 0.750000 0.865972 O\n0.185979 0.534889 0.381992 O\n0.314021 0.534889 0.881992 O\n0.685978 0.465112 0.118008 O\n0.685978 0.034889 0.118008 O\n0.603916 0.250000 0.365276 O\n0.209609 0.250000 0.134027 O\n0.290391 0.250000 0.634027 O\n0.896083 0.250000 0.865275 O\n0.314021 0.965112 0.881992 O\n0.814021 0.034889 0.618008 O\n0.814021 0.465112 0.618008 O\n0.185979 0.965112 0.381992 O\n",
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"formula_full": "Li4 Mn4 Si4 O16",
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{
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"created_at": "2022-09-04T14:36:30.993473Z",
"updated_at": "2022-09-04T14:36:30.993503Z",
"structure_string": "Ca4 Sc8 O16\n1.0\n3.151166 0.000000 0.000000\n-0.000000 9.475965 0.000000\n0.000000 0.000000 11.144598\nCa Sc O\n4 8 16\ndirect\n0.750001 0.755481 0.652874 Ca\n0.250000 0.244519 0.347126 Ca\n0.750001 0.255481 0.847126 Ca\n0.250000 0.744519 0.152874 Ca\n0.250000 0.070674 0.112205 Sc\n0.750001 0.929327 0.887795 Sc\n0.750001 0.429327 0.612205 Sc\n0.250000 0.570674 0.387795 Sc\n0.250000 0.580193 0.893022 Sc\n0.750001 0.919807 0.393022 Sc\n0.250000 0.080193 0.606979 Sc\n0.750001 0.419807 0.106979 Sc\n0.250000 0.375958 0.975947 O\n0.250000 0.792100 0.827697 O\n0.750001 0.207901 0.172303 O\n0.750001 0.124042 0.475947 O\n0.250000 0.875958 0.524053 O\n0.750001 0.624043 0.024053 O\n0.750001 0.521817 0.783906 O\n0.750001 0.919833 0.075828 O\n0.750001 0.021816 0.716095 O\n0.250000 0.978184 0.283906 O\n0.750001 0.419833 0.424172 O\n0.250000 0.580168 0.575828 O\n0.750001 0.707901 0.327697 O\n0.250000 0.080168 0.924172 O\n0.250000 0.478184 0.216095 O\n0.250000 0.292100 0.672303 O\n",
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{
"id": "jvasp-43071",
"created_at": "2022-09-04T14:36:16.589076Z",
"updated_at": "2022-09-04T14:36:16.589097Z",
"structure_string": "Li4 Ti6 Sb2 O16\n1.0\n5.970515 -0.000052 -0.000031\n-2.985304 5.170617 0.000056\n0.000078 -0.000138 10.394640\nLi Ti Sb O\n4 6 2 16\ndirect\n0.333337 0.666680 0.889469 Li\n0.999993 0.000011 0.994811 Li\n-0.000002 0.000013 0.494810 Li\n0.666667 0.333341 0.389470 Li\n0.170264 0.340540 0.218820 Ti\n0.170264 0.829745 0.218820 Ti\n0.829739 0.659481 0.718820 Ti\n0.340532 0.170276 0.718819 Ti\n0.659470 0.829745 0.218821 Ti\n0.829739 0.170277 0.718821 Ti\n0.333336 0.666678 0.505927 Sb\n0.666667 0.333344 0.005928 Sb\n0.307392 0.153707 0.105972 O\n0.846301 0.692616 0.105973 O\n0.666672 0.333348 0.612001 O\n0.510281 0.020574 0.820793 O\n0.510279 0.489731 0.820788 O\n0.692604 0.846313 0.605973 O\n0.489719 0.510289 0.320790 O\n0.020560 0.510290 0.320791 O\n0.153700 0.307405 0.605972 O\n0.000001 0.000007 0.814963 O\n-0.000001 0.000012 0.314963 O\n0.333334 0.666677 0.112001 O\n0.979441 0.489731 0.820791 O\n0.153703 0.846316 0.605973 O\n0.489717 0.979448 0.320793 O\n0.846297 0.153711 0.105974 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Sb",
"O"
],
"chemical_system": "Li-O-Sb-Ti",
"density": 4.214695171647925,
"density_atomic": 0.08725626090602122,
"volume": 320.8938786657065,
"volume_molar": 6.9016718083830195,
"formula_full": "Li4 Ti6 Sb2 O16",
"formula_reduced": "Li2Ti3SbO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.7876542214285718,
"spacegroup": 186
},
{
"id": "jvasp-50608",
"created_at": "2022-09-04T14:36:31.828344Z",
"updated_at": "2022-09-04T14:36:31.828364Z",
"structure_string": "Mg8 Ti4 O16\n1.0\n6.016677 0.000000 0.000000\n0.000000 6.016677 -0.000000\n-0.000000 0.000000 8.450875\nMg Ti O\n8 4 16\ndirect\n0.000000 0.248621 0.000000 Mg\n0.000000 0.751379 0.500000 Mg\n0.248621 0.000000 0.750000 Mg\n0.252005 0.252005 0.375000 Mg\n0.252005 0.747995 0.125000 Mg\n0.747995 0.252005 0.625000 Mg\n0.747995 0.747995 0.875000 Mg\n0.751379 0.000000 0.250000 Mg\n0.763348 0.500000 0.250000 Ti\n0.500000 0.763348 0.500000 Ti\n0.500000 0.236652 0.000000 Ti\n0.236652 0.500000 0.750000 Ti\n0.739632 0.516686 0.483751 O\n0.739632 0.483315 0.016249 O\n0.737886 0.026124 0.002444 O\n0.737886 0.973876 0.497556 O\n0.516686 0.739632 0.266249 O\n0.516686 0.260368 0.233751 O\n0.483315 0.739632 0.733751 O\n0.026124 0.737886 0.747556 O\n0.262114 0.973876 0.502444 O\n0.262114 0.026124 0.997557 O\n0.260368 0.516686 0.516249 O\n0.260368 0.483315 0.983751 O\n0.973876 0.262114 0.247556 O\n0.026124 0.262114 0.752444 O\n0.483315 0.260368 0.766250 O\n0.973876 0.737886 0.252444 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.4841778692430725,
"density_atomic": 0.09152567881830996,
"volume": 305.92507328553705,
"volume_molar": 6.579728047638642,
"formula_full": "Mg8 Ti4 O16",
"formula_reduced": "Mg2TiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4680986333333328,
"spacegroup": 91
}
]
}