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{
"id": "jvasp-111032",
"created_at": "2022-09-04T14:38:48.509128Z",
"updated_at": "2022-09-04T14:38:48.509148Z",
"structure_string": "Lu1 Sc1 B2 O6\n1.0\n4.413288 -0.012555 3.951449\n1.758246 4.047943 3.951449\n-0.019201 -0.012555 5.923740\nLu Sc B O\n1 1 2 6\ndirect\n0.500001 0.499998 0.500000 Lu\n0.000000 0.000000 0.000000 Sc\n0.253066 0.253065 0.253065 B\n0.746937 0.746932 0.746935 B\n0.543142 0.972145 0.241070 O\n0.241071 0.543138 0.972147 O\n0.972149 0.241068 0.543141 O\n0.758931 0.456858 0.027853 O\n0.027854 0.758929 0.456860 O\n0.456861 0.027851 0.758930 O\n",
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{
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"structure_string": "Mn1 Pt3\n1.0\n3.929689 0.000000 -0.000000\n-0.000000 3.929689 -0.000000\n0.000000 -0.000000 3.929689\nMn Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
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{
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"created_at": "2022-09-04T14:38:09.992783Z",
"updated_at": "2022-09-04T14:38:09.992803Z",
"structure_string": "Li3 Ti2 V2 O8\n1.0\n5.909084 0.000214 0.001220\n-2.954375 -5.098756 0.023043\n-2.953572 1.686607 -4.769126\nLi Ti V O\n3 2 2 8\ndirect\n0.500000 0.500001 0.500001 Li\n0.000000 0.500000 0.500001 Li\n0.500000 0.500001 0.000000 Li\n0.500000 0.000000 -0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 V\n-0.000000 0.500000 0.000000 V\n0.478637 0.752960 0.237077 O\n0.984891 0.243657 0.226127 O\n0.011391 0.752955 0.237074 O\n0.511191 0.763635 0.758751 O\n0.488809 0.236366 0.241250 O\n0.988609 0.247046 0.762927 O\n0.015109 0.756344 0.773874 O\n0.521363 0.247042 0.762925 O\n",
"nsites": 15,
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"elements": [
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"O"
],
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"density_atomic": 0.10457935210152364,
"volume": 143.43175491695806,
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"formula_full": "Li3 Ti2 V2 O8",
"formula_reduced": "Li3Ti2V2O8",
"formula_anonymous": "A2B2C3D8",
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},
{
"id": "jvasp-94925",
"created_at": "2022-09-04T14:36:20.588645Z",
"updated_at": "2022-09-04T14:36:20.588661Z",
"structure_string": "Cr2 Co1 Se4\n1.0\n0.000000 3.655406 -0.000000\n0.021751 -0.000000 6.310528\n5.518684 -1.827702 -3.059816\nCr Co Se\n2 1 4\ndirect\n0.740357 0.720449 0.480712 Cr\n0.259645 0.279551 0.519287 Cr\n0.000000 0.000000 0.000000 Co\n0.627764 0.970612 0.255526 Se\n0.372238 0.029387 0.744473 Se\n0.884678 0.554708 0.769355 Se\n0.115323 0.445291 0.230644 Se\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.054882264902062834,
"volume": 127.54575658441702,
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"formula_full": "Cr2 Co1 Se4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-119349",
"created_at": "2022-09-04T14:38:49.220507Z",
"updated_at": "2022-09-04T14:38:49.220535Z",
"structure_string": "Li4 Mn1 P6 O18\n1.0\n6.638374 0.115127 -2.623276\n-2.174226 6.472070 -2.539025\n0.463874 -0.389218 7.555465\nLi Mn P O\n4 1 6 18\ndirect\n0.389827 0.145143 0.572841 Li\n0.482998 0.529387 0.986201 Li\n0.602122 0.845724 0.416360 Li\n0.229902 0.941435 0.099892 Li\n0.796983 0.072282 0.927391 Mn\n0.994491 0.750694 0.323603 P\n0.220155 0.447215 0.247601 P\n0.317916 0.766040 0.672807 P\n0.680652 0.228306 0.330858 P\n0.009325 0.253653 0.676392 P\n0.776516 0.548317 0.749783 P\n0.293977 0.527211 0.500028 O\n0.092407 0.785898 0.566205 O\n0.771391 0.734634 0.260626 O\n0.379445 0.566038 0.212119 O\n0.010378 0.515073 0.195285 O\n0.345685 0.772343 0.878012 O\n0.845048 0.784531 0.864391 O\n0.704816 0.468243 0.497069 O\n0.231943 0.271176 0.741263 O\n0.657419 0.217001 0.123671 O\n0.987558 0.484194 0.804354 O\n0.619016 0.426912 0.785044 O\n0.480700 0.918593 0.665240 O\n0.909966 0.213510 0.435066 O\n0.521903 0.077335 0.339682 O\n0.863326 0.093657 0.689333 O\n0.143466 0.209401 0.129931 O\n0.140644 0.906057 0.308932 O\n",
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"density_atomic": 0.08910349041203537,
"volume": 325.46424237588474,
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"formula_full": "Li4 Mn1 P6 O18",
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{
"id": "jvasp-24252",
"created_at": "2022-09-04T14:37:41.101115Z",
"updated_at": "2022-09-04T14:37:41.101134Z",
"structure_string": "Ba2 Sr2 Ta4 O14\n1.0\n3.956146 0.000000 -0.730365\n-0.519460 7.355301 -2.813741\n0.006347 0.017926 11.114128\nBa Sr Ta O\n2 2 4 14\ndirect\n0.738852 0.238851 0.477701 Ba\n0.261150 0.761150 0.522299 Ba\n0.500001 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.102833 0.854879 0.205666 Ta\n0.102833 0.350787 0.205666 Ta\n0.897169 0.145122 0.794334 Ta\n0.897169 0.649213 0.794334 Ta\n0.592286 0.845618 0.184570 O\n0.078746 0.078746 0.157491 O\n0.886362 0.386361 0.772721 O\n0.193150 0.991790 0.386297 O\n0.000000 0.289426 0.000000 O\n0.193149 0.394509 0.386297 O\n0.592286 0.338953 0.184570 O\n0.000000 0.710573 0.000000 O\n0.806852 0.008211 0.613703 O\n0.806852 0.605492 0.613703 O\n0.407716 0.154382 0.815430 O\n0.921256 0.921255 0.842509 O\n0.407716 0.661047 0.815430 O\n0.113640 0.613640 0.227279 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 7.171087709691445,
"density_atomic": 0.06797539844608888,
"volume": 323.64650304254036,
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"formula_full": "Ba2 Sr2 Ta4 O14",
"formula_reduced": "BaSrTa2O7",
"formula_anonymous": "ABC2D7",
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},
{
"id": "jvasp-15052",
"created_at": "2022-09-04T14:36:47.526435Z",
"updated_at": "2022-09-04T14:36:47.526447Z",
"structure_string": "Ho2 Mn4\n1.0\n4.389403 0.000000 2.534223\n1.463134 4.138369 2.534223\n0.000000 0.000000 5.068446\nHo Mn\n2 4\ndirect\n0.125000 0.125000 0.125000 Ho\n0.874998 0.875000 0.875000 Ho\n0.500000 -0.000000 0.500000 Mn\n-0.000001 0.500000 0.500000 Mn\n0.499999 0.500000 0.500000 Mn\n0.499999 0.500000 -0.000000 Mn\n",
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"formula_full": "Ho2 Mn4",
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"spacegroup": 227
},
{
"id": "jvasp-51313",
"created_at": "2022-09-04T14:37:02.007183Z",
"updated_at": "2022-09-04T14:37:02.007193Z",
"structure_string": "Ga1 Re1 As1\n1.0\n-0.000000 3.014784 3.014784\n3.014784 -0.000000 3.014784\n3.014784 3.014784 -0.000000\nGa Re As\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Re\n0.499999 0.499999 0.499999 As\n",
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{
"id": "jvasp-46459",
"created_at": "2022-09-04T14:38:10.830463Z",
"updated_at": "2022-09-04T14:38:10.830496Z",
"structure_string": "Li2 Ti3 Fe1 O8\n1.0\n-0.037951 4.172356 4.172356\n4.172356 -0.037951 4.172356\n4.172356 4.172356 -0.037951\nLi Ti Fe O\n2 3 1 8\ndirect\n0.119910 0.119910 0.119910 Li\n0.500032 0.500032 0.500032 Li\n0.498432 0.008323 0.498432 Ti\n0.498432 0.498432 0.008323 Ti\n0.008323 0.498432 0.498432 Ti\n0.882354 0.882354 0.882354 Fe\n0.259007 0.259007 0.259007 O\n0.712696 0.251535 0.251535 O\n0.251535 0.712696 0.251535 O\n0.251535 0.251535 0.712696 O\n0.746522 0.746522 0.281484 O\n0.746522 0.281484 0.746522 O\n0.281484 0.746522 0.746522 O\n0.743224 0.743224 0.743224 O\n",
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{
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"created_at": "2022-09-04T14:36:13.800102Z",
"updated_at": "2022-09-04T14:36:13.800129Z",
"structure_string": "Ba1 La1 Cr1 Mo1 O6\n1.0\n4.874650 0.000000 2.814381\n1.624883 4.595865 2.814381\n-0.000000 -0.000000 5.628762\nBa La Cr Mo O\n1 1 1 1 6\ndirect\n0.750000 0.749999 0.750000 Ba\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Cr\n0.500000 0.499999 0.500000 Mo\n0.752523 0.752522 0.247477 O\n0.247477 0.752522 0.247477 O\n0.752523 0.247477 0.247477 O\n0.247477 0.247477 0.752523 O\n0.752523 0.247477 0.752523 O\n0.247477 0.752522 0.752523 O\n",
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{
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"created_at": "2022-09-04T14:36:47.206144Z",
"updated_at": "2022-09-04T14:36:47.206164Z",
"structure_string": "Nb1 Co1 Sn1\n1.0\n3.798523 -0.000000 2.193078\n1.266174 3.581282 2.193078\n-0.000000 -0.000000 4.386157\nNb Co Sn\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.499999 0.500000 0.500001 Co\n0.250000 0.250000 0.250001 Sn\n",
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{
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"updated_at": "2022-09-04T14:36:40.071675Z",
"structure_string": "V1 Pt3\n1.0\n3.923565 0.000000 -0.000000\n0.000000 3.923565 0.000000\n-0.000000 0.000000 3.923565\nV Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 V\n0.500001 0.500001 0.000000 Pt\n0.500001 0.000000 0.500001 Pt\n0.000000 0.500001 0.500001 Pt\n",
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]
}