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{
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"updated_at": "2022-09-04T14:35:59.086317Z",
"structure_string": "Ba2 Ti4 P8 O28\n1.0\n7.433082 0.039353 1.191646\n-0.068884 7.432867 1.191646\n0.003705 0.003760 9.824146\nBa Ti P O\n2 4 8 28\ndirect\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.444921 0.555079 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.555080 0.444921 0.750001 Ti\n0.823699 0.735327 0.299162 P\n0.735328 0.823699 0.799162 P\n0.264673 0.176301 0.200839 P\n0.631132 0.252609 0.061324 P\n0.252610 0.631132 0.561324 P\n0.368869 0.747391 0.938677 P\n0.747391 0.368868 0.438677 P\n0.176301 0.264673 0.700839 P\n0.560763 0.369485 0.393139 O\n0.128922 0.477657 0.663780 O\n0.522344 0.871079 0.836222 O\n0.842194 0.193628 0.412064 O\n0.806372 0.157806 0.087937 O\n0.157807 0.806372 0.587937 O\n0.193629 0.842194 0.912064 O\n0.951653 0.787792 0.162638 O\n0.369486 0.560763 0.893139 O\n0.212208 0.048348 0.337363 O\n0.048348 0.212208 0.837363 O\n0.787793 0.951652 0.662638 O\n0.622231 0.745717 0.290562 O\n0.254283 0.377769 0.209439 O\n0.377770 0.254283 0.709440 O\n0.745718 0.622231 0.790562 O\n0.860961 0.829557 0.417659 O\n0.170443 0.139039 0.082342 O\n0.139040 0.170443 0.582342 O\n0.829558 0.860961 0.917659 O\n0.871079 0.522343 0.336221 O\n0.477657 0.128921 0.163780 O\n0.399476 0.737302 0.089328 O\n0.262698 0.600524 0.410672 O\n0.600525 0.262698 0.910673 O\n0.737303 0.399476 0.589329 O\n0.439237 0.630515 0.606862 O\n0.630515 0.439237 0.106862 O\n",
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{
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"structure_string": "Co8 Si4 O16\n1.0\n5.334555 0.000000 2.157920\n1.837214 6.733381 3.130944\n0.009336 -0.003150 7.649607\nCo Si O\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Co\n0.250000 0.732689 0.767311 Co\n0.749999 0.267311 0.232689 Co\n0.372212 0.127788 0.627788 Co\n0.127787 0.872212 0.372212 Co\n0.627787 0.872212 0.372212 Co\n0.872212 0.127788 0.627788 Co\n0.500000 0.500000 0.500000 Co\n0.122523 0.494828 0.260126 Si\n0.877476 0.505172 0.739874 Si\n0.377477 0.239874 0.005172 Si\n0.622522 0.760126 0.994828 Si\n0.750000 0.530603 0.969397 O\n0.249999 0.469397 0.030603 O\n0.639925 0.618010 0.629778 O\n0.986933 0.268259 0.757874 O\n0.013066 0.731741 0.242126 O\n0.513066 0.742126 0.231741 O\n0.486934 0.257874 0.768259 O\n0.387714 0.870222 0.881990 O\n0.139926 0.129778 0.118011 O\n0.112286 0.618010 0.629778 O\n0.360074 0.381989 0.370222 O\n0.612285 0.129778 0.118011 O\n0.860073 0.870222 0.881990 O\n0.887713 0.381989 0.370223 O\n0.249999 0.974929 0.525071 O\n0.750000 0.025071 0.474930 O\n",
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"created_at": "2022-09-04T14:36:02.935448Z",
"updated_at": "2022-09-04T14:36:02.935467Z",
"structure_string": "Li2 Cr2 P4 O14\n1.0\n4.792499 -0.025563 0.000000\n-2.287670 6.575683 0.000000\n0.000000 0.000000 7.989270\nLi Cr P O\n2 2 4 14\ndirect\n0.181651 0.180616 0.880555 Li\n0.818349 0.819384 0.380555 Li\n0.780470 0.769837 0.748858 Cr\n0.219530 0.230163 0.248858 Cr\n0.800503 0.416453 0.466331 P\n0.199497 0.583547 0.966331 P\n0.402964 0.019639 0.568778 P\n0.597036 0.980361 0.068778 P\n0.395968 0.110374 0.065099 O\n0.814248 0.023591 0.215176 O\n0.185752 0.976409 0.715175 O\n0.749861 0.989663 0.898826 O\n0.250139 0.010337 0.398826 O\n0.924386 0.638614 0.929762 O\n0.396440 0.746634 0.102263 O\n0.123670 0.379324 0.057024 O\n0.876330 0.620676 0.557024 O\n0.384626 0.584311 0.809627 O\n0.615374 0.415689 0.309628 O\n0.604032 0.889626 0.565099 O\n0.603561 0.253366 0.602263 O\n0.075614 0.361386 0.429762 O\n",
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"updated_at": "2022-09-04T14:36:04.460476Z",
"structure_string": "La4 Mn2 Co2 O12\n1.0\n5.481237 0.000000 0.000000\n0.000000 5.513091 0.002616\n0.000000 0.007247 7.759563\nLa Mn Co O\n4 2 2 12\ndirect\n0.973919 0.004634 0.749810 La\n0.026082 0.995367 0.250190 La\n0.526083 0.504634 0.249811 La\n0.473918 0.495366 0.750189 La\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500001 0.500000 Mn\n0.000000 0.499999 0.000000 Co\n0.500000 0.999999 0.500000 Co\n0.493096 0.064413 0.244107 O\n0.993097 0.435587 0.255893 O\n0.772868 0.783963 0.034213 O\n0.717084 0.271348 0.965722 O\n0.217084 0.228652 0.534278 O\n0.282917 0.728651 0.034278 O\n0.782917 0.771349 0.465723 O\n0.727134 0.283962 0.534212 O\n0.227133 0.216038 0.965787 O\n0.272867 0.716038 0.465788 O\n0.506903 0.935586 0.755893 O\n0.006902 0.564414 0.744107 O\n",
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"created_at": "2022-09-04T14:37:07.285263Z",
"updated_at": "2022-09-04T14:37:07.285281Z",
"structure_string": "Zn2 Cu1 As2 O8\n1.0\n-5.143751 0.020185 -0.048735\n2.030860 4.955546 0.030067\n-0.373354 -2.403550 -6.311038\nZn Cu As O\n2 1 2 8\ndirect\n0.766406 0.265736 0.815858 Zn\n0.233593 0.734264 0.184142 Zn\n0.499999 0.500000 0.500000 Cu\n0.134270 0.860662 0.725022 As\n0.865729 0.139338 0.274977 As\n0.731869 0.294105 0.509604 O\n0.268130 0.705895 0.490395 O\n0.634231 0.797597 0.147672 O\n0.365768 0.202403 0.852327 O\n0.909610 0.348063 0.121894 O\n0.813986 0.873384 0.666714 O\n0.186012 0.126616 0.333285 O\n0.090389 0.651937 0.878105 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"As",
"O"
],
"chemical_system": "As-Cu-O-Zn",
"density": 4.87317469363063,
"density_atomic": 0.08079380187866848,
"volume": 160.9034319182387,
"volume_molar": 7.453716275220849,
"formula_full": "Zn2 Cu1 As2 O8",
"formula_reduced": "Zn2Cu(AsO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 1.8227671346153849,
"spacegroup": 2
}
]
}