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{
"id": "jvasp-112942",
"created_at": "2022-09-04T14:38:43.312168Z",
"updated_at": "2022-09-04T14:38:43.312197Z",
"structure_string": "Sr4 Fe2 Cu2 Pb4 O12\n1.0\n5.332507 -0.000000 0.000000\n0.000000 5.413865 0.000000\n-0.000000 -0.000000 12.595249\nSr Fe Cu Pb O\n4 2 2 4 12\ndirect\n0.000000 -0.000363 0.645676 Sr\n-0.000000 0.000363 0.354324 Sr\n0.500000 0.500362 0.645676 Sr\n0.500000 0.499637 0.354324 Sr\n0.500000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.994414 0.855470 Pb\n0.500000 0.005585 0.144530 Pb\n-0.000000 0.505585 0.855470 Pb\n-0.000000 0.494414 0.144530 Pb\n0.500000 0.555347 0.854066 O\n0.250000 0.250000 0.498876 O\n0.250000 0.749999 0.501124 O\n0.750000 0.250000 0.498876 O\n0.750000 0.749999 0.501124 O\n-0.000000 0.493235 0.680998 O\n-0.000000 0.506764 0.319003 O\n0.500000 0.006764 0.680998 O\n0.500000 0.993235 0.319003 O\n-0.000000 0.944651 0.854066 O\n-0.000000 0.055348 0.145934 O\n0.500000 0.444652 0.145934 O\n",
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{
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"structure_string": "Mg16 Al12 O1\n1.0\n8.558098 -0.024980 -2.904176\n-4.045273 7.541713 -2.904176\n-0.014997 -0.024980 9.037425\nMg Al O\n16 12 1\ndirect\n0.464317 0.464317 0.694190 Mg\n0.464318 0.694191 0.464317 Mg\n0.002884 0.329727 0.594364 Mg\n0.006402 0.328751 0.006402 Mg\n0.594364 0.002884 0.329727 Mg\n0.290289 0.701706 0.701705 Mg\n0.701706 0.290289 0.701706 Mg\n0.002884 0.594364 0.329727 Mg\n0.329727 0.594364 0.002884 Mg\n0.329727 0.002884 0.594364 Mg\n0.594365 0.329727 0.002884 Mg\n0.694191 0.464317 0.464317 Mg\n0.806214 0.806213 0.806212 Mg\n0.701707 0.701706 0.290289 Mg\n0.006402 0.006402 0.328751 Mg\n0.328751 0.006402 0.006402 Mg\n0.162015 0.355743 0.355742 Al\n0.639930 0.834579 0.025898 Al\n0.639930 0.025898 0.834579 Al\n0.802566 0.204585 0.204585 Al\n0.204585 0.802565 0.204584 Al\n0.025898 0.834579 0.639929 Al\n0.834580 0.639930 0.025898 Al\n0.355743 0.162015 0.355742 Al\n0.355743 0.355743 0.162015 Al\n0.204585 0.204585 0.802565 Al\n0.834580 0.025898 0.639929 Al\n0.025898 0.639930 0.834579 Al\n0.595715 0.595715 0.595714 O\n",
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"spacegroup": 160
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{
"id": "jvasp-112937",
"created_at": "2022-09-04T14:38:45.412728Z",
"updated_at": "2022-09-04T14:38:45.412744Z",
"structure_string": "Ba4 Ga8 As8\n1.0\n10.069004 0.000000 0.000000\n-0.000000 6.830863 3.239340\n0.000000 0.036258 7.721458\nBa Ga As\n4 8 8\ndirect\n0.603880 0.585141 0.718713 Ba\n0.103880 0.414859 0.781287 Ba\n0.396120 0.414859 0.281287 Ba\n0.896120 0.585141 0.218713 Ba\n0.211094 0.946296 0.132866 Ga\n0.711094 0.053704 0.367135 Ga\n0.288906 0.946296 0.632866 Ga\n0.788906 0.053704 0.867135 Ga\n0.014702 0.063945 0.258396 Ga\n0.485298 0.063945 0.758396 Ga\n0.985297 0.936055 0.741604 Ga\n0.514702 0.936054 0.241604 Ga\n0.108237 0.215639 0.470232 As\n0.679561 0.266664 0.544942 As\n0.179561 0.733336 0.955059 As\n0.320438 0.733336 0.455058 As\n0.820438 0.266664 0.044942 As\n0.891762 0.784361 0.529768 As\n0.391763 0.215639 0.970232 As\n0.608237 0.784361 0.029768 As\n",
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{
"id": "jvasp-112933",
"created_at": "2022-09-04T14:38:45.400246Z",
"updated_at": "2022-09-04T14:38:45.400281Z",
"structure_string": "Na2 Se4 O12\n1.0\n5.121079 0.000000 0.000000\n-0.000000 5.205343 1.543112\n-0.000000 0.499478 10.288281\nNa Se O\n2 4 12\ndirect\n0.179752 -0.002142 0.482921 Na\n0.820248 -0.002142 -0.017079 Na\n0.533543 0.344454 0.685849 Se\n0.466457 0.344454 0.185849 Se\n0.092417 0.655323 0.800863 Se\n-0.092417 0.655323 0.300863 Se\n0.042997 0.372886 0.303104 O\n0.957003 0.372886 0.803104 O\n0.048686 0.913323 0.190937 O\n0.951314 0.913323 0.690937 O\n0.537781 0.098272 0.327150 O\n0.407356 0.654197 0.717777 O\n0.592644 0.654197 0.217777 O\n0.128726 0.671551 0.957168 O\n0.644984 0.343136 0.051229 O\n0.355016 0.343136 0.551229 O\n0.462219 0.098273 0.827150 O\n-0.128726 0.671551 0.457168 O\n",
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{
"id": "jvasp-112932",
"created_at": "2022-09-04T14:38:45.378277Z",
"updated_at": "2022-09-04T14:38:45.378300Z",
"structure_string": "Sr1 H16 O10\n1.0\n6.153468 0.026599 -0.180846\n0.001097 6.160391 -0.019546\n-0.079906 0.093402 5.753237\nSr H O\n1 16 10\ndirect\n-0.000022 -0.001919 -0.004872 Sr\n0.079148 0.714870 0.478700 H\n0.256977 0.630626 0.317029 H\n0.947598 0.475130 0.213381 H\n0.529227 -0.012017 0.226984 H\n0.600958 0.742619 0.267409 H\n0.367950 0.291478 0.298426 H\n0.285982 0.096156 0.448716 H\n0.706158 0.399907 0.247423 H\n0.743265 0.365379 0.673104 H\n0.293714 0.596393 0.742560 H\n0.052209 0.521206 0.776170 H\n0.470840 0.008160 0.763529 H\n0.399328 0.253552 0.723094 H\n0.713998 0.900028 0.541846 H\n0.631825 0.704516 0.691819 H\n-0.079127 0.281346 0.511043 H\n0.660319 0.891234 0.230889 O\n0.299328 0.140688 0.283412 O\n0.894689 0.296193 0.678588 O\n0.148661 0.649797 0.795799 O\n0.511186 0.486193 0.626569 O\n0.700444 0.855336 0.707055 O\n0.488929 0.509976 0.363688 O\n0.851078 0.346583 0.193749 O\n0.339827 0.104988 0.759581 O\n0.105514 0.699799 0.311234 O\n",
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{
"id": "jvasp-112931",
"created_at": "2022-09-04T14:38:45.332325Z",
"updated_at": "2022-09-04T14:38:45.332355Z",
"structure_string": "Yb2 Mo2 Cl2 O8\n1.0\n6.418967 -0.058450 1.397892\n2.776737 5.787597 1.397892\n-0.002510 -0.001564 6.883566\nYb Mo Cl O\n2 2 2 8\ndirect\n0.720960 0.720960 0.138637 Yb\n0.279041 0.279042 0.861363 Yb\n0.647032 0.647032 0.720259 Mo\n0.352969 0.352969 0.279741 Mo\n0.022889 0.022889 0.132856 Cl\n0.977111 0.977112 0.867144 Cl\n0.495503 0.890916 0.853246 O\n0.514614 0.514614 0.250190 O\n0.890915 0.495504 0.853246 O\n0.485386 0.485387 0.749810 O\n0.504497 0.109085 0.146753 O\n0.109086 0.504497 0.146753 O\n0.727970 0.727970 0.466147 O\n0.272030 0.272031 0.533853 O\n",
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"volume": 256.8728698423381,
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{
"id": "jvasp-11293",
"created_at": "2022-09-04T14:37:06.382432Z",
"updated_at": "2022-09-04T14:37:06.382464Z",
"structure_string": "Mg2 Co4 O8\n1.0\n2.858680 0.000321 -0.000002\n1.428514 6.916558 0.013897\n1.429257 1.021879 6.823995\nMg Co O\n2 4 8\ndirect\n0.670151 0.799160 0.853432 Mg\n0.329341 0.168833 0.165343 Mg\n0.367852 0.437457 0.819716 Co\n0.855094 0.796947 0.485748 Co\n0.144407 0.171026 0.533024 Co\n0.631642 0.530522 0.199059 Co\n0.134956 0.392540 0.330407 O\n0.538935 0.222738 0.692256 O\n0.460563 0.745232 0.326524 O\n0.864535 0.575442 0.688372 O\n0.835523 0.319042 0.002775 O\n0.217335 0.902397 0.655812 O\n0.163971 0.648942 0.015996 O\n0.782169 0.065580 0.362953 O\n",
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"created_at": "2022-09-04T14:38:45.316469Z",
"updated_at": "2022-09-04T14:38:45.316502Z",
"structure_string": "K4 Li8 Fe4 O12\n1.0\n6.057556 -0.000000 0.000000\n0.000000 6.527285 0.000000\n-0.000000 -0.000000 8.656725\nK Li Fe O\n4 8 4 12\ndirect\n0.750000 0.177363 0.500016 K\n0.250000 0.322637 0.000015 K\n0.750000 0.677362 -0.000015 K\n0.250000 0.822637 0.499985 K\n0.500050 0.000053 0.771878 Li\n0.999950 0.000053 0.771878 Li\n0.499950 0.499947 0.271878 Li\n0.000050 0.499947 0.271878 Li\n0.500050 0.500052 0.728123 Li\n0.999950 0.500052 0.728123 Li\n0.000050 0.999947 0.228122 Li\n0.499950 0.999947 0.228122 Li\n0.250000 0.813369 0.999987 Fe\n0.750000 0.686630 0.499987 Fe\n0.250000 0.313369 0.500014 Fe\n0.750000 0.186630 0.000013 Fe\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 -0.000000 O\n0.250000 0.158975 0.319780 O\n0.250000 0.158845 0.680175 O\n0.750000 0.341155 0.180175 O\n0.750000 0.341024 0.819780 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.250000 0.658975 0.180220 O\n0.250000 0.658844 0.819826 O\n0.750000 0.841155 0.319826 O\n0.750000 0.841024 0.680220 O\n",
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"created_at": "2022-09-04T14:38:41.874787Z",
"updated_at": "2022-09-04T14:38:41.874813Z",
"structure_string": "Li3 Ni3 Te1 O8\n1.0\n5.149360 -0.021944 2.968558\n1.704833 4.859005 2.968558\n-0.031095 -0.021944 5.943675\nLi Ni Te O\n3 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n-0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.499999 0.500001 0.000000 Ni\n0.500000 0.000001 0.500000 Ni\n-0.000000 0.500001 0.500000 Ni\n0.000000 0.000000 0.000000 Te\n0.734572 0.734574 0.734572 O\n0.232474 0.232475 0.764987 O\n0.232473 0.764988 0.232474 O\n0.265428 0.265429 0.265428 O\n0.764987 0.232475 0.232474 O\n0.767526 0.767528 0.235013 O\n0.767526 0.235014 0.767526 O\n0.235013 0.767528 0.767527 O\n",
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"created_at": "2022-09-04T14:38:44.807217Z",
"updated_at": "2022-09-04T14:38:44.807245Z",
"structure_string": "Li2 Fe2 F8\n1.0\n6.217067 -0.051073 1.982901\n5.018852 3.669558 1.982901\n-0.027257 -0.008778 6.548883\nLi Fe F\n2 2 8\ndirect\n0.804597 0.804599 0.807480 Li\n0.195402 0.195402 0.192519 Li\n0.889311 0.889313 0.212257 Fe\n0.110688 0.110688 0.787742 Fe\n0.946241 0.946243 0.867061 F\n0.854239 0.854241 0.505222 F\n0.254894 0.254894 0.843896 F\n0.380755 0.380755 0.187606 F\n0.619244 0.619245 0.812393 F\n0.745105 0.745107 0.156103 F\n0.145760 0.145760 0.494777 F\n0.053758 0.053758 0.132938 F\n",
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"created_at": "2022-09-04T14:38:45.350555Z",
"updated_at": "2022-09-04T14:38:45.350581Z",
"structure_string": "Na12 Co4 O12\n1.0\n7.750498 -0.000000 -2.740215\n-3.875249 6.712128 -2.740215\n-0.000000 -0.000000 8.220644\nNa Co O\n12 4 12\ndirect\n0.508477 0.000000 0.273594 Na\n0.508477 0.273593 0.000001 Na\n0.765117 0.491523 0.491524 Na\n0.726407 0.234884 0.726407 Na\n0.273593 0.508477 0.000001 Na\n0.726407 0.726407 0.234884 Na\n0.273593 0.000000 0.508477 Na\n0.491523 0.491523 0.765117 Na\n0.491523 0.765117 0.491524 Na\n0.000000 0.273593 0.508477 Na\n0.000000 0.508477 0.273594 Na\n0.234884 0.726407 0.726407 Na\n0.000000 0.000000 0.633984 Co\n0.000000 0.633984 0.000000 Co\n0.366016 0.366016 0.366016 Co\n0.633984 0.000000 0.000000 Co\n0.749488 0.227391 0.227391 O\n0.772609 0.000000 0.522097 O\n0.772609 0.522096 0.000001 O\n0.477904 0.250513 0.477905 O\n0.477904 0.477904 0.250513 O\n0.522096 0.772609 0.000001 O\n0.522096 0.000000 0.772609 O\n0.250513 0.477904 0.477905 O\n0.227391 0.749488 0.227391 O\n0.227391 0.227391 0.749487 O\n0.000000 0.772609 0.522096 O\n0.000000 0.522096 0.772609 O\n",
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{
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"created_at": "2022-09-04T14:38:45.312978Z",
"updated_at": "2022-09-04T14:38:45.313012Z",
"structure_string": "Li7 Mn5 O12\n1.0\n4.991284 0.184424 -0.582090\n-1.916500 5.237719 -0.977100\n0.080217 -0.102669 7.503987\nLi Mn O\n7 5 12\ndirect\n0.501260 0.748804 0.000901 Li\n0.499523 0.079837 0.343806 Li\n0.493202 0.407588 0.658741 Li\n0.498739 0.251195 -0.000901 Li\n0.506798 0.592411 0.341259 Li\n0.500476 0.920162 0.656194 Li\n0.000000 -0.000000 0.500000 Li\n-0.001340 0.328983 0.826372 Mn\n0.000451 0.164498 0.170910 Mn\n0.001340 0.671017 0.173629 Mn\n-0.000450 0.835502 0.829091 Mn\n0.000000 0.500000 0.500000 Mn\n0.231578 0.774751 0.408763 O\n0.779185 0.549440 0.921804 O\n0.768105 0.876791 0.239815 O\n0.768421 0.225248 0.591237 O\n0.774487 0.049293 0.918744 O\n0.771992 0.380592 0.253108 O\n0.771737 0.704473 0.592871 O\n0.225512 0.950706 0.081257 O\n0.228262 0.295526 0.407130 O\n0.228008 0.619407 0.746892 O\n0.220814 0.450559 0.078196 O\n0.231894 0.123208 0.760185 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.311687014661105,
"density_atomic": 0.12094126123168841,
"volume": 198.4434406883103,
"volume_molar": 4.979393053015483,
"formula_full": "Li7 Mn5 O12",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy_above_hull": 2.8332474252873565,
"spacegroup": 2
}
]
}