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{
"id": "jvasp-63235",
"created_at": "2022-09-04T14:35:46.040150Z",
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{
"id": "jvasp-111941",
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"updated_at": "2022-09-04T14:38:41.428519Z",
"structure_string": "Co8 O12 F4\n1.0\n5.234742 -0.002085 0.261848\n1.656029 4.965893 0.261848\n-0.069486 -0.050055 8.471573\nCo O F\n8 12 4\ndirect\n0.136634 0.136635 0.361150 Co\n0.863365 0.863366 0.638850 Co\n0.755081 0.755082 0.262663 Co\n0.499999 0.500001 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.392301 0.392301 0.133499 Co\n0.607698 0.607700 0.866501 Co\n0.244917 0.244919 0.737337 Co\n0.547540 0.939491 0.754900 O\n0.302389 0.697611 0.000000 O\n0.697610 0.302390 0.000000 O\n0.939489 0.547542 0.754900 O\n0.452458 0.060511 0.245100 O\n0.023376 0.023377 0.778012 O\n0.976623 0.976624 0.221988 O\n0.534795 0.534796 0.283065 O\n0.721925 0.721926 0.481113 O\n0.465204 0.465205 0.716935 O\n0.060510 0.452459 0.245100 O\n0.278074 0.278075 0.518887 O\n0.233161 0.233163 0.972313 F\n0.194316 0.805684 0.500000 F\n0.805683 0.194317 0.500000 F\n0.766838 0.766838 0.027688 F\n",
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{
"id": "jvasp-47752",
"created_at": "2022-09-04T14:38:15.024009Z",
"updated_at": "2022-09-04T14:38:15.024040Z",
"structure_string": "Li4 Cr4 Si2 O12\n1.0\n5.069691 -0.028456 -0.000016\n-1.746546 4.759356 -0.000695\n-1.661434 -2.364242 8.390555\nLi Cr Si O\n4 4 2 12\ndirect\n0.311066 0.310671 0.621808 Li\n0.995580 0.995137 0.990985 Li\n0.745632 0.245217 0.490950 Li\n0.061023 0.560556 0.121819 Li\n0.482504 0.482167 0.964842 Cr\n0.824077 0.823748 0.647941 Cr\n0.232526 0.732194 0.464843 Cr\n0.574043 0.073710 0.147936 Cr\n0.653297 0.652950 0.306392 Si\n0.403289 0.902950 0.806388 Si\n0.274138 0.755335 0.965955 O\n0.960463 0.941670 0.465957 O\n0.615984 0.690240 0.806387 O\n0.505711 0.523837 0.465961 O\n0.190591 0.115657 0.806391 O\n0.096134 0.614267 0.646816 O\n0.364579 0.345773 0.146825 O\n0.865995 0.440245 0.306387 O\n0.691971 0.210104 0.965962 O\n0.440589 0.865652 0.306390 O\n0.782402 0.800541 0.146822 O\n0.550898 0.032103 0.646823 O\n",
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"elements": [
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"formula_full": "Li4 Cr4 Si2 O12",
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{
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"updated_at": "2022-09-04T14:38:45.201797Z",
"structure_string": "Li2 Co3 Ni1 O8\n1.0\n4.914637 0.015761 2.837175\n1.645554 4.630989 2.837175\n0.022252 0.015761 5.674745\nLi Co Ni O\n2 3 1 8\ndirect\n0.873380 0.873380 0.873382 Li\n0.126619 0.126619 0.126619 Li\n0.500000 -0.000000 0.500000 Co\n-0.000001 0.500000 0.500000 Co\n0.500000 0.500000 0.000001 Co\n0.500000 0.500000 0.500001 Ni\n0.290422 0.736993 0.736994 O\n0.736993 0.290422 0.736994 O\n0.264138 0.264138 0.264139 O\n0.736993 0.736993 0.290423 O\n0.263006 0.263006 0.709578 O\n0.735861 0.735861 0.735863 O\n0.263006 0.709578 0.263007 O\n0.709578 0.263006 0.263007 O\n",
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{
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"created_at": "2022-09-04T14:38:46.436419Z",
"updated_at": "2022-09-04T14:38:46.436454Z",
"structure_string": "Li4 Mn4 Co2 O12\n1.0\n4.859938 -0.000080 -0.405746\n-2.429851 4.232613 0.202710\n-0.804827 -0.000443 9.889351\nLi Mn Co O\n4 4 2 12\ndirect\n0.586222 0.327629 0.740402 Li\n0.741366 0.327533 0.259573 Li\n0.258636 0.672467 0.740427 Li\n0.413780 0.672372 0.259597 Li\n0.839061 0.678117 0.500004 Mn\n0.666695 0.333354 -0.000006 Mn\n0.333304 0.666646 0.000005 Mn\n0.160938 0.321882 0.499996 Mn\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.129351 0.657986 0.395064 O\n0.964125 0.660887 0.893220 O\n0.870649 0.342014 0.604937 O\n0.471355 0.342001 0.395056 O\n0.303210 0.339058 0.893255 O\n0.211167 0.000020 0.610414 O\n0.788833 -0.000020 0.389585 O\n0.625642 -0.000026 0.892820 O\n0.374359 0.000027 0.107178 O\n0.528645 0.657997 0.604944 O\n0.696790 0.660942 0.106743 O\n0.035875 0.339114 0.106777 O\n",
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{
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"created_at": "2022-09-04T14:38:49.130291Z",
"updated_at": "2022-09-04T14:38:49.130306Z",
"structure_string": "H4 N1 Cl1\n1.0\n3.805314 0.000000 0.000000\n-0.000000 3.805314 0.000000\n-0.000000 -0.000000 3.805314\nH N Cl\n4 1 1\ndirect\n0.157999 0.157999 0.842000 H\n0.157999 0.842000 0.157999 H\n0.842000 0.157999 0.157999 H\n0.842000 0.842000 0.842000 H\n0.000000 0.000000 0.000000 N\n0.499999 0.499999 0.499999 Cl\n",
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{
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"created_at": "2022-09-04T14:37:07.221869Z",
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"structure_string": "H18 C26 N2 O2\n1.0\n3.673133 0.121455 0.000428\n0.871240 8.244315 0.966402\n-0.887696 0.169603 14.632426\nH C N O\n18 26 2 2\ndirect\n0.058972 0.005474 0.930091 H\n0.256489 0.420057 0.359250 H\n0.756489 0.420057 0.859250 H\n0.802770 0.453047 0.222607 H\n0.771983 0.720450 0.495870 H\n0.271985 0.720450 -0.004131 H\n0.010417 0.198168 0.444288 H\n0.510417 0.198169 0.944288 H\n0.049330 0.918873 0.177638 H\n0.302771 0.453046 0.722607 H\n0.026833 0.039400 0.598314 H\n0.526833 0.039400 0.098314 H\n0.258949 0.633434 0.241932 H\n0.758948 0.633434 0.741932 H\n0.307671 0.608910 0.568546 H\n0.807672 0.608911 0.068546 H\n0.558971 0.005474 0.430091 H\n0.549330 0.918873 0.677638 H\n0.170211 0.235156 0.672112 C\n0.217269 0.923522 0.889764 C\n0.717269 0.923523 0.389764 C\n0.737410 0.485690 0.074764 C\n0.237410 0.485689 0.574765 C\n0.239294 0.397736 0.661138 C\n0.838385 0.764037 0.426804 C\n0.739294 0.397737 0.161138 C\n0.653683 0.157566 0.267812 C\n0.153683 0.157565 0.767812 C\n0.670210 0.235156 0.172112 C\n0.338386 0.764037 0.926804 C\n0.035616 0.655297 0.374032 C\n0.101104 0.715023 0.282723 C\n0.155454 0.413664 0.495459 C\n0.655453 0.413664 0.995460 C\n0.783845 0.984650 0.299105 C\n0.283846 0.984650 0.799105 C\n0.095732 0.163011 0.592555 C\n0.595732 0.163012 0.092555 C\n0.601103 0.715023 0.782723 C\n0.085347 0.251246 0.505669 C\n0.585347 0.251247 0.005669 C\n0.980916 0.875774 0.246722 C\n0.480916 0.875774 0.746722 C\n0.535615 0.655297 0.874032 C\n0.655784 0.494288 0.905983 N\n0.155784 0.494288 0.405982 N\n0.528481 0.247373 0.325055 O\n0.028481 0.247373 0.825055 O\n",
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{
"id": "jvasp-50058",
"created_at": "2022-09-04T14:36:52.157826Z",
"updated_at": "2022-09-04T14:36:52.157859Z",
"structure_string": "Al8 O12\n1.0\n2.422137 -4.195263 0.000000\n2.422137 4.195263 0.000000\n-0.000000 0.000000 9.039856\nAl O\n8 12\ndirect\n0.666668 0.333334 0.961424 Al\n0.666668 0.333334 0.250000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.666668 0.333334 0.538577 Al\n0.333334 0.666668 0.038577 Al\n0.333334 0.666668 0.750000 Al\n0.333334 0.666668 0.461424 Al\n0.031929 0.676703 0.887926 O\n0.968073 0.644776 0.387926 O\n0.323297 0.355226 0.887926 O\n0.355226 0.323297 0.387926 O\n0.031929 0.355226 0.612075 O\n0.323298 0.968072 0.612075 O\n0.644776 0.968073 0.887926 O\n0.676703 0.031929 0.387926 O\n0.676704 0.644776 0.112074 O\n0.355226 0.031929 0.112074 O\n0.968072 0.323298 0.112074 O\n0.644776 0.676704 0.612075 O\n",
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"elements": [
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"volume": 183.71702489302024,
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"formula_full": "Al8 O12",
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},
{
"id": "jvasp-52791",
"created_at": "2022-09-04T14:36:20.832061Z",
"updated_at": "2022-09-04T14:36:20.832087Z",
"structure_string": "Li6 Mn4 O8\n1.0\n5.083252 -0.070498 -2.797753\n-1.471734 4.866049 -2.797753\n0.208251 0.276526 6.390150\nLi Mn O\n6 4 8\ndirect\n0.875029 0.124971 0.750000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.124972 0.875029 0.250001 Li\n0.500000 0.000000 0.500000 Li\n0.500000 -0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500001 0.500001 Mn\n0.500000 0.500000 0.500001 Mn\n0.734695 0.240470 0.981014 O\n0.265306 0.759530 0.018987 O\n0.246344 0.240501 0.981052 O\n0.759500 0.753656 0.518950 O\n0.759530 0.265305 0.518987 O\n0.240500 0.246345 0.481051 O\n0.240470 0.734695 0.481014 O\n0.753656 0.759500 0.018950 O\n",
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"formula_full": "Li6 Mn4 O8",
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{
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"created_at": "2022-09-04T14:37:08.196377Z",
"updated_at": "2022-09-04T14:37:08.196406Z",
"structure_string": "Zn1 Co4 O8\n1.0\n2.827543 -0.002594 -0.002908\n-1.407171 6.188478 -0.030057\n-1.406896 -1.222669 6.833777\nZn Co O\n1 4 8\ndirect\n0.524666 0.945414 0.101976 Zn\n0.196565 0.818170 0.571917 Co\n0.347044 0.487461 0.203807 Co\n0.685148 0.513482 0.854023 Co\n0.845134 0.193800 0.493387 Co\n0.484150 0.357042 0.608338 O\n0.261048 0.709506 0.809866 O\n0.776303 0.299277 0.250372 O\n0.552912 0.647748 0.454974 O\n0.841872 0.004100 0.676757 O\n0.891249 0.665964 0.113966 O\n0.190417 0.004239 0.373164 O\n0.149265 0.354128 0.941528 O\n",
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{
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"created_at": "2022-09-04T14:37:00.649228Z",
"updated_at": "2022-09-04T14:37:00.649248Z",
"structure_string": "Li4 Fe2 Co4 O12\n1.0\n4.892542 0.018755 0.000000\n2.450078 4.258058 0.000000\n-0.000000 0.000000 9.722407\nLi Fe Co O\n4 2 4 12\ndirect\n0.500000 0.158372 0.750000 Li\n0.500000 0.341627 0.250000 Li\n0.500000 0.658372 0.750000 Li\n0.500000 0.841627 0.250000 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.327991 0.336005 0.000000 Co\n0.327991 0.836006 0.500000 Co\n0.672009 0.163994 0.500000 Co\n0.672009 0.663994 0.000000 Co\n0.662840 0.333642 0.896091 O\n0.662840 0.003517 0.103909 O\n0.337160 0.666357 0.103909 O\n0.337160 0.496482 0.603909 O\n0.337160 0.166357 0.396091 O\n0.000000 0.171326 0.600190 O\n0.337160 0.996482 0.896091 O\n0.000000 0.671326 0.899810 O\n0.000000 0.328675 0.100190 O\n0.662840 0.503518 0.396091 O\n0.000000 0.828675 0.399810 O\n0.662840 0.833642 0.603909 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.6602449264877235,
"density_atomic": 0.1088583479200426,
"volume": 202.09750028687915,
"volume_molar": 5.532089063507849,
"formula_full": "Li4 Fe2 Co4 O12",
"formula_reduced": "Li2Fe(CoO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.7025025727272727,
"spacegroup": 64
}
]
}