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{
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"structure_string": "Li12 Bi4 O12\n1.0\n-4.438181 4.438181 4.438181\n4.438181 -4.438181 4.438181\n4.438181 4.438181 -4.438181\nLi Bi O\n12 4 12\ndirect\n0.706289 0.462457 0.000000 Li\n0.706289 0.000000 0.462457 Li\n0.756168 0.293711 0.293711 Li\n0.537543 0.537543 0.243832 Li\n0.537543 0.243832 0.537543 Li\n0.462457 0.706289 0.000000 Li\n0.462457 0.000000 0.706289 Li\n0.293711 0.293711 0.756168 Li\n0.293711 0.756168 0.293711 Li\n0.243832 0.537543 0.537543 Li\n0.000000 0.706289 0.462457 Li\n0.000000 0.462457 0.706289 Li\n0.718432 0.718432 0.718432 Bi\n0.000000 0.000000 0.281568 Bi\n0.000000 0.281568 0.000000 Bi\n0.281568 0.000000 0.000000 Bi\n0.503384 0.245912 0.000000 O\n0.503384 0.000000 0.245912 O\n0.754088 0.257472 0.754088 O\n0.754088 0.754088 0.257472 O\n0.245912 0.503384 0.000000 O\n0.245912 0.000000 0.503384 O\n0.742527 0.496615 0.496615 O\n0.000000 0.503384 0.245912 O\n0.000000 0.245912 0.503384 O\n0.496615 0.742527 0.496615 O\n0.496615 0.496615 0.742527 O\n0.257472 0.754088 0.754088 O\n",
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{
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{
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"structure_string": "Zn4 Co8 O16\n1.0\n0.000000 8.750847 -0.000122\n2.824025 0.000000 0.000000\n0.000000 0.000011 -10.023886\nZn Co O\n4 8 16\ndirect\n0.762494 0.500001 0.338684 Zn\n0.237504 0.000000 0.661318 Zn\n0.262495 0.500001 0.161316 Zn\n0.737505 0.000000 0.838682 Zn\n0.048923 0.000000 0.882116 Co\n0.951078 0.500001 0.117890 Co\n0.451076 0.500001 0.382110 Co\n0.548922 0.000000 0.617884 Co\n0.096314 0.000000 0.402779 Co\n0.903684 0.500001 0.597226 Co\n0.596316 0.000000 0.097221 Co\n0.403687 0.500001 0.902775 Co\n0.387110 0.000000 0.041535 O\n0.809458 0.000000 0.164940 O\n0.190543 0.500001 0.835063 O\n0.112892 0.500001 0.541539 O\n0.887107 0.000000 0.458468 O\n0.612894 0.500001 0.958459 O\n0.564546 0.500001 0.216565 O\n0.909597 0.500001 0.932480 O\n0.064546 0.500001 0.283435 O\n0.935450 0.000000 0.716573 O\n0.409594 0.500001 0.567522 O\n0.590406 0.000000 0.432472 O\n0.309457 0.000000 0.335061 O\n0.090408 0.000000 0.067527 O\n0.435452 0.000000 0.783429 O\n0.690540 0.500001 0.664936 O\n",
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{
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"structure_string": "K8 N4 Cl4 O12\n1.0\n5.685990 0.000000 0.000000\n-0.000000 7.594685 0.000000\n0.000000 0.000000 10.055541\nK N Cl O\n8 4 4 12\ndirect\n0.250000 0.480334 0.196684 K\n0.250000 0.980334 0.303316 K\n0.750000 0.837612 0.095074 K\n0.250000 0.662387 0.595074 K\n0.750000 0.519665 0.803316 K\n0.750000 0.019665 0.696684 K\n0.250000 0.162387 0.904926 K\n0.750000 0.337612 0.404926 K\n0.750000 0.962988 0.405694 N\n0.250000 0.537011 0.905694 N\n0.250000 0.037012 0.594306 N\n0.750000 0.462988 0.094306 N\n0.750000 0.275682 0.078732 Cl\n0.750000 0.775681 0.421268 Cl\n0.250000 0.224318 0.578732 Cl\n0.250000 0.724318 0.921268 Cl\n0.750000 0.205940 0.934996 O\n0.037952 0.318835 0.640148 O\n0.462048 0.818835 0.859851 O\n0.250000 0.794059 0.065004 O\n0.962048 0.681164 0.359851 O\n0.250000 0.294060 0.434996 O\n0.962048 0.181165 0.140149 O\n0.537952 0.681164 0.359851 O\n0.750000 0.705940 0.565003 O\n0.037952 0.818835 0.859851 O\n0.537952 0.181165 0.140149 O\n0.462048 0.318835 0.640148 O\n",
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{
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"structure_string": "Li4 Cr4 Si4 O16\n1.0\n4.708685 0.000000 0.000000\n0.000000 6.062744 0.000000\n0.000000 0.000000 10.043310\nLi Cr Si O\n4 4 4 16\ndirect\n0.022474 0.006534 0.216246 Li\n0.477527 0.006534 0.716246 Li\n0.522474 0.506534 0.283754 Li\n0.977527 0.506534 0.783754 Li\n-0.000000 0.256527 0.499999 Cr\n0.500000 0.256527 -0.000001 Cr\n0.500000 0.756527 0.000001 Cr\n0.000000 0.756527 0.500001 Cr\n0.921835 0.006528 0.907669 Si\n0.578166 0.006528 0.407669 Si\n0.421835 0.506528 0.592331 Si\n0.078166 0.506528 0.092331 Si\n0.778407 0.232443 0.848820 O\n0.770978 0.506527 0.582395 O\n0.729023 0.506527 0.082395 O\n0.721595 0.232443 0.348820 O\n0.721595 0.780609 0.348823 O\n0.750569 0.006529 0.558380 O\n0.249432 0.506529 0.441620 O\n0.221595 0.280610 0.151177 O\n0.278406 0.732442 0.651180 O\n0.270978 0.006527 0.917605 O\n0.229023 0.006527 0.417605 O\n0.221594 0.732442 0.151180 O\n0.778406 0.780609 0.848823 O\n0.250568 0.506529 0.941620 O\n0.278406 0.280610 0.651177 O\n0.749433 0.006529 0.058380 O\n",
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"structure_string": "Sm6 Si4 S16 Br2\n1.0\n7.606073 -0.000000 -0.000000\n-3.803036 7.735130 -1.193820\n-0.000000 -0.095783 10.854781\nSm Si S Br\n6 4 16 2\ndirect\n0.075198 0.396839 0.681560 Sm\n0.373552 0.000000 0.750000 Sm\n0.626448 0.000000 0.250000 Sm\n0.924802 0.603162 0.318440 Sm\n0.321639 0.396839 0.181560 Sm\n0.678360 0.603162 0.818440 Sm\n0.621694 0.315516 0.524319 Si\n0.306179 0.684485 0.975681 Si\n0.378305 0.684485 0.475681 Si\n0.693820 0.315516 0.024319 Si\n0.600389 0.868442 0.964128 S\n0.898099 0.287003 0.141440 S\n0.399610 0.131558 0.035872 S\n0.268052 0.868442 0.464128 S\n0.388902 0.287003 0.641440 S\n0.147937 0.431622 0.413726 S\n0.451090 0.709903 0.668924 S\n0.258813 0.709903 0.168924 S\n0.716315 0.568378 0.086274 S\n0.741187 0.290097 0.831076 S\n0.283685 0.431622 0.913726 S\n0.101900 0.712998 0.858560 S\n0.852062 0.568378 0.586274 S\n0.548910 0.290097 0.331076 S\n0.731948 0.131558 0.535872 S\n0.611098 0.712998 0.358560 S\n0.986116 0.000000 0.750000 Br\n0.013884 0.000000 0.250000 Br\n",
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{
"id": "jvasp-30523",
"created_at": "2022-09-04T14:37:15.045987Z",
"updated_at": "2022-09-04T14:37:15.046001Z",
"structure_string": "Ti8 Zn2 O18\n1.0\n4.723199 -0.000000 -0.000000\n0.000000 8.351088 0.000000\n-0.000000 -0.000000 8.351088\nTi Zn O\n8 2 18\ndirect\n0.656256 0.536735 0.343262 Ti\n0.343746 0.843262 0.463266 Ti\n0.656256 0.343262 0.963266 Ti\n0.343746 0.036734 0.843262 Ti\n0.656256 0.963266 0.156738 Ti\n0.656256 0.156739 0.536735 Ti\n0.343746 0.463266 0.656738 Ti\n0.343746 0.656738 0.036734 Ti\n0.894356 0.750000 0.749999 Zn\n0.105645 0.250000 0.250000 Zn\n0.492498 0.855168 0.957921 O\n0.492498 0.542079 0.855168 O\n0.507501 0.457921 0.144832 O\n0.507501 0.355168 0.457921 O\n0.507501 0.144831 0.042080 O\n0.507501 0.042079 0.355168 O\n0.007456 0.183561 0.486973 O\n0.007456 0.013027 0.183561 O\n0.992545 0.513028 0.683561 O\n0.007456 0.316439 0.013027 O\n0.992545 0.816439 0.513027 O\n0.992545 0.986974 0.816439 O\n0.492498 0.644832 0.542079 O\n0.992545 0.683562 0.986974 O\n0.499999 0.250001 0.750000 O\n0.499999 0.750000 0.250000 O\n0.007456 0.486973 0.316439 O\n0.492498 0.957920 0.644832 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 4.041680867848629,
"density_atomic": 0.0850032767156179,
"volume": 329.399066505109,
"volume_molar": 7.084598373951312,
"formula_full": "Ti8 Zn2 O18",
"formula_reduced": "Ti4ZnO9",
"formula_anonymous": "AB4C9",
"energy_above_hull": 2.9253810880952384,
"spacegroup": 85
},
{
"id": "jvasp-43935",
"created_at": "2022-09-04T14:37:09.178368Z",
"updated_at": "2022-09-04T14:37:09.178395Z",
"structure_string": "Li4 Mn3 V3 Sn2 O16\n1.0\n5.838458 -0.043435 0.029391\n-2.881680 5.150079 0.087854\n-0.049440 -0.094436 9.725242\nLi Mn V Sn O\n4 3 3 2 16\ndirect\n0.667146 0.334277 0.894449 Li\n0.000579 0.001281 0.994528 Li\n-0.002691 -0.005409 0.492682 Li\n0.331967 0.663972 0.398563 Li\n0.835117 0.670307 0.215305 Mn\n0.168880 0.829129 0.714855 Mn\n0.660296 0.829137 0.714862 Mn\n0.821484 0.171592 0.214415 V\n0.167754 0.335457 0.716748 V\n0.350035 0.171590 0.214417 V\n0.666531 0.333047 0.493356 Sn\n0.333539 0.667135 0.991604 Sn\n0.158915 0.317914 0.099290 O\n0.164371 0.845140 0.100329 O\n0.333925 0.667797 0.610532 O\n0.487136 0.519483 0.833384 O\n0.032353 0.519471 0.833375 O\n0.839901 0.679754 0.601596 O\n0.967049 0.480818 0.335395 O\n0.513448 0.026958 0.342356 O\n0.838105 0.151918 0.602455 O\n0.996482 0.992915 0.809136 O\n0.003202 0.006488 0.307108 O\n0.672111 0.344313 0.103327 O\n0.483825 0.967639 0.835573 O\n0.313847 0.151911 0.602455 O\n0.513717 0.480816 0.335402 O\n0.680680 0.845154 0.100340 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn-V",
"density": 4.7820906419026254,
"density_atomic": 0.09613058093594332,
"volume": 291.2704752991956,
"volume_molar": 6.2645421481566395,
"formula_full": "Li4 Mn3 V3 Sn2 O16",
"formula_reduced": "Li4Mn3V3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 3.0388944187192117,
"spacegroup": 8
}
]
}