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{
"id": "jvasp-40656",
"created_at": "2022-09-04T14:37:55.923586Z",
"updated_at": "2022-09-04T14:37:55.923612Z",
"structure_string": "Li4 Co3 Ni1 O8\n1.0\n2.855018 -4.945272 0.000285\n-2.854988 -4.945256 0.000279\n0.000006 -3.296557 -4.645802\nLi Co Ni O\n4 3 1 8\ndirect\n0.000000 0.500001 0.500000 Li\n1.000000 0.000000 0.499999 Li\n0.500000 0.500001 0.500000 Li\n0.500000 1.000000 0.500000 Li\n-0.000001 0.500001 0.000000 Co\n0.500000 0.500001 -0.000001 Co\n0.500000 -0.000000 -0.000001 Co\n0.000000 -0.000000 -0.000001 Ni\n0.244419 0.733295 0.777826 O\n0.266709 0.755579 0.222172 O\n0.260554 0.260551 0.218375 O\n0.755564 0.755560 0.222190 O\n0.244437 0.244441 0.777809 O\n0.739446 0.739450 0.781624 O\n0.733291 0.244422 0.777827 O\n0.755581 0.266707 0.222173 O\n",
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{
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"structure_string": "Ti2 H4 Pd1\n1.0\n-1.463163 1.463163 6.702265\n1.463163 -1.463163 6.702265\n1.463163 1.463163 -6.702265\nTi H Pd\n2 4 1\ndirect\n0.345546 0.345546 0.000000 Ti\n0.654455 0.654455 0.000000 Ti\n0.870377 0.870377 0.000000 H\n0.129625 0.129625 0.000000 H\n0.750001 0.250000 0.500000 H\n0.250000 0.750001 0.500000 H\n0.000000 0.000000 0.000000 Pd\n",
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{
"id": "jvasp-33364",
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"updated_at": "2022-09-04T14:37:57.624572Z",
"structure_string": "H14 S2 N4 O8\n1.0\n5.437647 -0.019383 1.517336\n1.885072 5.040786 1.622585\n0.042706 -0.038338 8.367961\nH S N O\n14 2 4 8\ndirect\n0.799069 0.802247 0.964950 H\n0.075751 0.219730 0.505210 H\n0.182518 0.870145 0.364340 H\n0.817483 0.129856 0.635661 H\n0.183270 0.760723 0.579749 H\n0.816731 0.239278 0.420252 H\n0.232494 0.400093 0.846271 H\n0.924249 0.780271 0.494790 H\n0.340205 0.068970 0.858136 H\n0.659796 0.931031 0.141865 H\n0.007976 0.249233 0.889863 H\n0.992024 0.750767 0.110137 H\n0.200931 0.197754 0.035051 H\n0.767507 0.599908 0.153730 H\n0.588038 0.631051 0.722154 S\n0.411963 0.368950 0.277847 S\n0.192158 0.226277 0.908204 N\n0.807843 0.773724 0.091797 N\n0.066280 0.867298 0.485033 N\n0.933720 0.132703 0.514967 N\n0.656086 0.813905 0.785019 O\n0.683248 0.660952 0.535481 O\n0.316752 0.339049 0.464520 O\n0.706679 0.352630 0.808582 O\n0.293322 0.647371 0.191418 O\n0.295422 0.703376 0.757786 O\n0.704578 0.296625 0.242214 O\n0.343914 0.186095 0.214981 O\n",
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"formula_full": "H14 S2 N4 O8",
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{
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"created_at": "2022-09-04T14:38:47.743198Z",
"updated_at": "2022-09-04T14:38:47.743221Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.648586 0.000716 1.589415\n0.324983 4.707778 1.616331\n0.030236 0.004018 7.504356\nLi Mn Co O\n6 2 2 10\ndirect\n0.299855 0.509069 0.893226 Li\n0.489009 0.502548 0.498492 Li\n0.916645 0.510182 0.687845 Li\n0.106025 0.483196 0.313354 Li\n0.692184 0.496040 0.106866 Li\n0.204894 0.999261 0.591519 Li\n-0.000476 0.000592 0.999781 Mn\n0.604393 0.001937 0.790884 Mn\n0.798162 -0.001257 0.403224 Co\n0.398853 -0.001195 0.202029 Co\n0.343760 0.776849 0.040871 O\n0.050980 0.218008 0.158504 O\n0.251055 0.229931 0.769191 O\n0.657779 0.223273 0.952987 O\n0.827722 0.230101 0.557350 O\n0.464667 0.224141 0.342776 O\n0.567143 0.771157 0.650988 O\n0.747452 0.781347 0.245257 O\n0.147713 0.771451 0.433493 O\n0.932198 0.773382 0.861358 O\n",
"nsites": 20,
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"formula_full": "Li6 Mn2 Co2 O10",
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},
{
"id": "jvasp-118984",
"created_at": "2022-09-04T14:38:52.552733Z",
"updated_at": "2022-09-04T14:38:52.552765Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.875287 0.008171 -0.618761\n-1.859644 5.264134 -1.357099\n0.012181 -0.027296 6.391683\nLi Mn Co O\n6 2 2 10\ndirect\n0.196838 0.897384 0.405963 Li\n0.992489 0.500875 0.000782 Li\n0.410346 0.305403 0.788367 Li\n0.606951 0.691690 0.213709 Li\n0.797909 0.109279 0.593245 Li\n0.796672 0.592885 0.591767 Li\n-0.000284 0.999214 0.998502 Mn\n0.395610 0.791547 0.791593 Mn\n0.201065 0.402299 0.403240 Co\n0.600146 0.201106 0.201707 Co\n0.480184 0.741070 0.511814 O\n0.294573 0.863071 0.085313 O\n0.124008 0.466824 0.697207 O\n0.488286 0.251938 0.477657 O\n0.700339 0.678781 0.906514 O\n0.902869 0.069131 0.289172 O\n0.113808 0.951302 0.724255 O\n0.899096 0.522513 0.297733 O\n0.297313 0.331951 0.115070 O\n0.701786 0.131721 0.906380 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.34861123305446,
"density_atomic": 0.12197958782585225,
"volume": 163.9618591641217,
"volume_molar": 4.937006975788185,
"formula_full": "Li6 Mn2 Co2 O10",
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"formula_anonymous": "ABC3D5",
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{
"id": "jvasp-60794",
"created_at": "2022-09-04T14:35:42.955238Z",
"updated_at": "2022-09-04T14:35:42.955270Z",
"structure_string": "Ca1 B2 H10 N2\n1.0\n2.132107 4.557572 0.013859\n-2.132107 4.557572 0.013859\n0.000000 0.378571 6.328609\nCa B H N\n1 2 10 2\ndirect\n0.600110 0.399889 0.000000 Ca\n0.256644 0.085991 0.784243 B\n0.914008 0.743355 0.215758 B\n0.007884 0.144694 0.696331 H\n0.855306 -0.007885 0.303669 H\n0.212318 0.485795 0.257484 H\n0.514205 0.787681 0.742516 H\n0.199586 0.093455 0.979658 H\n0.906544 0.800414 0.020342 H\n0.476161 0.255030 0.578294 H\n0.744970 0.523839 0.421706 H\n0.419583 0.891094 0.316210 H\n0.108906 0.580417 0.683791 H\n0.330713 0.332943 0.716280 N\n0.667056 0.669286 0.283721 N\n",
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"elements": [
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],
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"volume": 122.97074051050303,
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"formula_full": "Ca1 B2 H10 N2",
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{
"id": "jvasp-98301",
"created_at": "2022-09-04T14:35:56.443478Z",
"updated_at": "2022-09-04T14:35:56.443508Z",
"structure_string": "H16 N8 O12\n1.0\n6.335328 0.000000 0.000000\n0.000000 7.466894 0.000000\n0.000000 0.000000 6.236504\nH N O\n16 8 12\ndirect\n0.704442 0.526786 0.958006 H\n0.972795 0.707087 -0.035997 H\n0.667614 0.220602 0.439759 H\n0.789854 0.512046 0.707400 H\n0.027205 0.292913 0.464003 H\n0.210146 0.487953 0.207400 H\n0.332387 0.779398 0.939758 H\n0.167614 0.279398 0.939758 H\n0.289854 -0.012047 0.207400 H\n0.710146 0.012047 0.707400 H\n0.832387 0.720601 0.439759 H\n0.527206 0.207087 -0.035997 H\n0.204442 -0.026786 0.458007 H\n0.295558 0.473214 0.458007 H\n0.795558 0.026786 0.958006 H\n0.472795 0.792912 0.464003 H\n0.039587 0.829552 0.254477 N\n-0.039587 0.170448 0.754477 N\n0.539588 0.670447 0.754477 N\n0.460413 0.329552 0.254477 N\n0.254232 0.398001 0.324929 N\n0.754233 0.101999 0.824929 N\n0.245768 0.898001 0.324929 N\n0.745768 0.601999 0.824929 N\n0.513944 0.193727 0.408448 O\n0.604687 0.440580 0.217853 O\n0.895314 0.940580 0.217853 O\n0.395314 0.559419 0.717853 O\n0.104686 0.059420 0.717853 O\n0.392501 0.218287 0.049703 O\n-0.013943 0.693727 0.408448 O\n0.607499 0.781713 0.549703 O\n0.013943 0.306272 0.908448 O\n0.486057 0.806272 0.908448 O\n0.892501 0.281713 0.549703 O\n0.107499 0.718286 0.049703 O\n",
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"formula_full": "H16 N8 O12",
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},
{
"id": "jvasp-117123",
"created_at": "2022-09-04T14:38:48.222838Z",
"updated_at": "2022-09-04T14:38:48.222866Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.880388 0.033331 -0.661065\n-1.873085 5.242385 -1.364040\n0.034026 0.002561 6.385034\nLi Mn Co O\n6 2 2 10\ndirect\n0.813042 0.597976 0.106981 Li\n0.605900 0.202978 0.696884 Li\n0.000000 -0.000000 0.500000 Li\n0.186961 0.402025 0.893018 Li\n0.394102 0.797023 0.303115 Li\n0.000001 0.500000 0.500000 Li\n0.599187 0.699234 0.699174 Mn\n0.400815 0.300767 0.300826 Mn\n0.800221 0.100693 0.101086 Co\n0.199782 0.899307 0.898913 Co\n0.103811 0.423525 0.196982 O\n0.896191 0.576475 0.803017 O\n0.684736 0.152446 0.378261 O\n0.100313 0.968480 0.189891 O\n0.324589 0.362859 0.592676 O\n0.499608 0.767791 0.986199 O\n0.675414 0.637142 0.407324 O\n0.500395 0.232209 0.013800 O\n0.899689 0.031521 0.810108 O\n0.315267 0.847554 0.621738 O\n",
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},
{
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"structure_string": "Ga1 H6 N2 F3\n1.0\n4.064977 -0.065058 3.266072\n2.128081 3.464035 3.266072\n-0.076207 -0.041825 6.832909\nGa H N F\n1 6 2 3\ndirect\n0.500000 0.500000 0.500000 Ga\n0.826597 0.826597 0.032736 H\n0.173403 0.173402 0.967264 H\n0.367226 0.957437 0.767910 H\n0.042562 0.632774 0.232090 H\n0.632774 0.042562 0.232090 H\n0.957438 0.367226 0.767910 H\n0.779914 0.779914 0.218387 N\n0.220086 0.220085 0.781613 N\n0.481529 0.481529 0.236184 F\n0.518471 0.518471 0.763816 F\n0.000000 -0.000001 0.500000 F\n",
"nsites": 12,
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},
{
"id": "jvasp-78350",
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"updated_at": "2022-09-04T14:38:00.870792Z",
"structure_string": "C2\n1.0\n-1.152449 -1.152463 0.000000\n-1.152449 1.152463 -0.000000\n0.000000 -0.000000 -6.167504\nC\n2\ndirect\n0.502005 0.497997 0.749999 C\n0.497997 0.502005 0.250000 C\n",
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{
"id": "jvasp-47122",
"created_at": "2022-09-04T14:38:06.359884Z",
"updated_at": "2022-09-04T14:38:06.359914Z",
"structure_string": "Li2 Co2 O4\n1.0\n1.415928 -2.452460 -0.000000\n1.415928 2.452460 0.000000\n0.000000 -0.000000 9.434878\nLi Co O\n2 2 4\ndirect\n0.666668 0.333334 0.741250 Li\n0.333334 0.666668 0.241250 Li\n0.666668 0.333334 0.999676 Co\n0.333334 0.666668 0.499675 Co\n0.000000 0.000000 0.109137 O\n0.000000 0.000000 0.609137 O\n0.666668 0.333334 0.391007 O\n0.333334 0.666668 0.891008 O\n",
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"spacegroup": 186
},
{
"id": "jvasp-42995",
"created_at": "2022-09-04T14:38:08.281754Z",
"updated_at": "2022-09-04T14:38:08.281765Z",
"structure_string": "Li2 Fe2 O4\n1.0\n1.403495 -2.430926 0.000000\n1.403495 2.430926 -0.000000\n0.000000 0.000000 9.602715\nLi Fe O\n2 2 4\ndirect\n0.333334 0.666669 0.241867 Li\n0.666669 0.333334 0.741867 Li\n0.333334 0.666669 0.499455 Fe\n0.666669 0.333334 0.999455 Fe\n0.333334 0.666669 0.887983 O\n0.000000 0.000000 0.111754 O\n0.000000 0.000000 0.611755 O\n0.666669 0.333334 0.387982 O\n",
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],
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"formula_full": "Li2 Fe2 O4",
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}
]
}