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{
"id": "jvasp-111592",
"created_at": "2022-09-04T14:38:41.171681Z",
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{
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{
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"created_at": "2022-09-04T14:37:29.597230Z",
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"structure_string": "Ni8 B6\n1.0\n3.962729 -0.018811 0.720429\n0.946347 3.848115 0.720429\n-0.048110 -0.037528 7.868730\nNi B\n8 6\ndirect\n0.225619 0.363328 0.290010 Ni\n0.636673 0.774382 0.209990 Ni\n0.203062 0.705676 0.991629 Ni\n0.363328 0.225619 0.790010 Ni\n0.705676 0.203061 0.491629 Ni\n0.796939 0.294325 0.008371 Ni\n0.294325 0.796940 0.508371 Ni\n0.774382 0.636673 0.709990 Ni\n0.846706 0.689340 0.439193 B\n0.689340 0.846706 0.939193 B\n0.310661 0.153294 0.060807 B\n0.920238 0.079762 0.750000 B\n0.153295 0.310660 0.560807 B\n0.079763 0.920238 0.250000 B\n",
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{
"id": "jvasp-48768",
"created_at": "2022-09-04T14:37:41.342746Z",
"updated_at": "2022-09-04T14:37:41.342770Z",
"structure_string": "Li4 V2 O4 F2\n1.0\n-0.000000 -4.158842 -4.044429\n-2.033975 4.173952 -2.038101\n4.067951 -0.000000 0.000000\nLi V O F\n4 2 4 2\ndirect\n0.500153 -0.001816 -0.000908 Li\n0.166514 0.668482 0.334243 Li\n0.833333 0.333333 0.666667 Li\n0.333333 0.333333 0.666667 Li\n0.665752 0.630769 0.315385 V\n0.000915 0.035897 0.017948 V\n0.833333 0.333333 0.166667 O\n0.333333 0.333333 0.166667 O\n0.677878 0.674645 0.837323 O\n0.988788 0.992022 0.496011 O\n0.498706 0.978387 0.489195 F\n0.167961 0.688278 0.844140 F\n",
"nsites": 12,
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"elements": [
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"formula_anonymous": "ABC2D2",
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{
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"created_at": "2022-09-04T14:38:47.080233Z",
"updated_at": "2022-09-04T14:38:47.080262Z",
"structure_string": "Li5 Mn3 Co2 O10\n1.0\n4.775316 -0.007849 -1.612882\n-1.255368 4.734347 -1.244509\n-0.036629 0.072067 7.593426\nLi Mn Co O\n5 3 2 10\ndirect\n0.092555 0.799261 0.583538 Li\n0.715362 0.616927 0.223986 Li\n0.500000 0.500001 0.500001 Li\n0.284639 0.383074 0.776015 Li\n0.907446 0.200740 0.416463 Li\n0.500000 -0.000000 0.000000 Mn\n0.108150 0.311877 0.110349 Mn\n0.891850 0.688124 0.889652 Mn\n0.697711 0.100010 0.696520 Co\n0.302289 0.899991 0.303481 Co\n0.710662 0.329995 0.953983 O\n0.908904 0.931709 0.143265 O\n0.289338 0.670006 0.046018 O\n0.680052 0.870425 0.454521 O\n0.524455 0.768680 0.761947 O\n0.113519 0.557751 0.337903 O\n0.886481 0.442250 0.662098 O\n0.475545 0.231321 0.238054 O\n0.319948 0.129576 0.545480 O\n0.091096 0.068292 0.856736 O\n",
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"density": 4.6116719964959,
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"volume": 171.89152902890243,
"volume_molar": 5.175774916318383,
"formula_full": "Li5 Mn3 Co2 O10",
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"spacegroup": 2
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{
"id": "jvasp-48504",
"created_at": "2022-09-04T14:35:42.831062Z",
"updated_at": "2022-09-04T14:35:42.831080Z",
"structure_string": "Li5 V1 Cr3 O8\n1.0\n-2.838446 -1.677988 -4.855197\n-2.838446 -5.136976 -0.007533\n-5.869003 -0.010557 -0.007533\nLi V Cr O\n5 1 3 8\ndirect\n0.931606 0.931609 0.931607 Li\n0.000001 0.000001 0.500000 Li\n0.068393 0.068393 0.068393 Li\n0.500000 0.000001 0.000001 Li\n0.000001 0.500000 0.000001 Li\n0.500000 0.500001 0.500000 V\n-0.000001 0.500001 0.500000 Cr\n0.500000 0.500001 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.253021 0.734092 0.253022 O\n0.743245 0.743247 0.743246 O\n0.746978 0.265910 0.746978 O\n0.265908 0.746980 0.746978 O\n0.746978 0.746979 0.265909 O\n0.253021 0.253022 0.734091 O\n0.734091 0.253022 0.253022 O\n0.256754 0.256755 0.256754 O\n",
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"elements": [
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"density_atomic": 0.1163701488503366,
"volume": 146.0855740750462,
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"formula_full": "Li5 V1 Cr3 O8",
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{
"id": "jvasp-29797",
"created_at": "2022-09-04T14:37:15.096631Z",
"updated_at": "2022-09-04T14:37:15.096653Z",
"structure_string": "V2 H3 O5\n1.0\n6.011381 1.482179 -0.870841\n-6.011381 1.482179 0.870841\n0.001494 0.000000 4.821835\nV H O\n2 3 5\ndirect\n0.864323 0.135678 0.608452 V\n0.128756 0.871244 0.373536 V\n0.479063 0.520938 0.979671 H\n0.664007 0.335993 0.843503 H\n0.333487 0.666514 0.153579 H\n-0.001823 0.001823 0.494125 O\n0.397119 0.602882 0.891661 O\n0.607524 0.392476 0.118667 O\n0.695807 0.304193 0.656846 O\n0.301768 0.698232 0.339072 O\n",
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"formula_full": "V2 H3 O5",
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"formula_anonymous": "A2B3C5",
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"spacegroup": 8
},
{
"id": "jvasp-43172",
"created_at": "2022-09-04T14:36:57.786717Z",
"updated_at": "2022-09-04T14:36:57.786743Z",
"structure_string": "Li4 Ti2 Mn2 O8\n1.0\n5.778542 -0.135897 -0.019753\n0.216079 5.776099 -0.019753\n-3.013614 -2.835441 4.134976\nLi Ti Mn O\n4 2 2 8\ndirect\n0.000001 0.500001 0.500001 Li\n0.500001 0.500001 0.500001 Li\n0.500000 -0.000000 0.000000 Li\n0.500000 0.500000 0.000001 Li\n0.000001 0.000000 0.500001 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Mn\n0.500001 0.000000 0.500001 Mn\n0.248702 0.751240 0.013224 O\n0.243014 0.240331 0.491700 O\n0.248762 0.751299 0.486778 O\n0.759670 0.756986 0.008302 O\n0.240332 0.243015 0.991701 O\n0.751240 0.248702 0.513224 O\n0.756986 0.759670 0.508303 O\n0.751300 0.248761 0.986779 O\n",
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"density_atomic": 0.11638664081755316,
"volume": 137.47282237556354,
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"formula_full": "Li4 Ti2 Mn2 O8",
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{
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"created_at": "2022-09-04T14:36:39.832935Z",
"updated_at": "2022-09-04T14:36:39.832961Z",
"structure_string": "Na1 Li5 N2\n1.0\n3.649704 0.000000 -0.000000\n0.000000 3.649704 0.000000\n0.000000 0.000000 5.159972\nNa Li N\n1 5 2\ndirect\n0.499999 0.499999 0.500000 Na\n0.499999 0.000000 0.243308 Li\n0.000000 0.499999 0.243308 Li\n0.499999 0.000000 0.756692 Li\n0.000000 0.499999 0.756692 Li\n0.000000 0.000000 0.000000 Li\n0.499999 0.499999 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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{
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"created_at": "2022-09-04T14:37:29.079579Z",
"updated_at": "2022-09-04T14:37:29.079589Z",
"structure_string": "Mg1 Si1 N2\n1.0\n-1.425555 -2.469132 0.000000\n-2.851108 0.000000 0.000000\n-1.425555 -0.823045 -4.880714\nMg Si N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.499999 0.500000 0.500000 Si\n0.762973 0.762974 0.711073 N\n0.237024 0.237025 0.288926 N\n",
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{
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"created_at": "2022-09-04T14:37:56.507429Z",
"updated_at": "2022-09-04T14:37:56.507457Z",
"structure_string": "Na1 Cr1 H8 N2 F6\n1.0\n0.000000 -4.259528 4.259528\n-4.259528 4.259528 -0.000000\n-0.000000 -4.259528 -4.259528\nNa Cr H N F\n1 1 8 2 6\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.180090 0.639820 0.819911 H\n0.459730 0.639820 0.819911 H\n0.180090 0.360181 0.540271 H\n0.180090 0.360181 0.819911 H\n0.819911 0.639820 0.180090 H\n0.819911 0.360181 0.180090 H\n0.540271 0.360181 0.180090 H\n0.819911 0.639820 0.459730 H\n0.750000 0.500000 0.250000 N\n0.250000 0.500000 0.750000 N\n0.773854 0.000000 0.773854 F\n0.226146 0.000000 0.226146 F\n0.226146 0.452292 0.226146 F\n0.773854 0.000000 0.226148 F\n0.226148 0.000000 0.773854 F\n0.773854 0.547706 0.773854 F\n",
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"formula_full": "Na1 Cr1 H8 N2 F6",
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},
{
"id": "jvasp-117247",
"created_at": "2022-09-04T14:38:47.884034Z",
"updated_at": "2022-09-04T14:38:47.884059Z",
"structure_string": "Li4 Mn2 Cu2 O8\n1.0\n3.697215 0.000203 1.641685\n-1.422322 7.299218 -1.781326\n-0.043026 -0.069121 5.080903\nLi Mn Cu O\n4 2 2 8\ndirect\n0.250222 0.875095 0.374653 Li\n0.250217 0.375128 0.874695 Li\n0.499991 0.749991 0.750006 Li\n0.499739 0.249875 0.250391 Li\n0.000093 0.500046 0.499861 Mn\n0.000078 0.000040 0.999882 Mn\n0.749950 0.624958 0.125053 Cu\n0.749908 0.124970 0.625143 Cu\n0.992152 0.246076 0.261765 O\n0.992215 0.746109 0.761673 O\n0.507690 0.003852 0.988470 O\n0.507710 0.503850 0.488430 O\n0.774315 0.887140 0.338510 O\n0.774332 0.387182 0.838518 O\n0.225677 0.112851 0.661489 O\n0.225694 0.612835 0.161446 O\n",
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"volume": 137.34043730435502,
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"formula_full": "Li4 Mn2 Cu2 O8",
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}
]
}