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{
"id": "jvasp-52389",
"created_at": "2022-09-04T14:36:04.314766Z",
"updated_at": "2022-09-04T14:36:04.314789Z",
"structure_string": "Mn6 O12\n1.0\n2.871446 -0.000053 0.000344\n-1.435655 6.949656 -0.036787\n-0.001455 -0.178923 8.846535\nMn O\n6 12\ndirect\n0.342693 0.679798 0.742974 Mn\n0.342683 0.679799 0.242975 Mn\n0.661745 0.317913 0.755293 Mn\n0.661734 0.317914 0.255293 Mn\n0.002216 0.998858 0.999136 Mn\n0.002217 0.998857 0.499134 Mn\n0.226906 0.448211 0.357558 O\n0.226918 0.448213 0.857558 O\n0.896544 0.787492 0.355905 O\n0.896554 0.787496 0.855903 O\n0.107878 0.210220 0.142361 O\n0.444759 0.883911 0.603575 O\n0.444758 0.883911 0.103575 O\n0.777520 0.549498 0.640710 O\n0.559668 0.113793 0.394686 O\n0.559673 0.113799 0.894692 O\n0.107885 0.210216 0.642364 O\n0.777510 0.549501 0.140710 O\n",
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{
"id": "jvasp-42156",
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"updated_at": "2022-09-04T14:36:04.521871Z",
"structure_string": "Li4 Fe3 Sb1 O8\n1.0\n5.951476 0.028994 -0.009185\n2.950243 5.168802 -0.009094\n2.903541 1.695411 4.915005\nLi Fe Sb O\n4 3 1 8\ndirect\n0.500001 0.499994 0.500003 Li\n-0.000004 0.500003 0.999999 Li\n-0.000004 -0.000006 0.500006 Li\n0.499997 0.000002 0.000003 Li\n0.500001 -0.000005 0.500004 Fe\n0.500000 0.500003 -0.000003 Fe\n0.000006 0.499997 0.499996 Fe\n-0.000000 0.000005 -0.000003 Sb\n0.736299 0.736292 0.752191 O\n0.252877 0.748812 0.231631 O\n0.237916 0.237914 0.763613 O\n0.263710 0.263707 0.247803 O\n0.748809 0.252878 0.231633 O\n0.747125 0.251191 0.768364 O\n0.762086 0.762084 0.236386 O\n0.251188 0.747125 0.768365 O\n",
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{
"id": "jvasp-88755",
"created_at": "2022-09-04T14:36:04.574178Z",
"updated_at": "2022-09-04T14:36:04.574194Z",
"structure_string": "Ga10 Ge1 Pb3 O20\n1.0\n4.991126 0.007225 1.347539\n1.924641 9.263648 2.753244\n0.020979 -0.008667 9.853896\nGa Ge Pb O\n10 1 3 20\ndirect\n0.165291 0.577655 0.149856 Ga\n0.834710 0.422346 0.850144 Ga\n0.165291 0.149856 0.577655 Ga\n0.500000 0.633098 0.366902 Ga\n0.500000 0.366902 0.633098 Ga\n0.659178 0.993657 0.721432 Ga\n0.340823 0.278568 0.006343 Ga\n0.340823 0.006344 0.278568 Ga\n0.659178 0.721432 0.993656 Ga\n0.834710 0.850144 0.422345 Ga\n0.000000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Pb\n0.329667 0.723200 0.723200 Pb\n0.670334 0.276800 0.276800 Pb\n0.103857 0.684292 0.455508 O\n0.896143 0.544492 0.315708 O\n0.010593 0.007512 0.719339 O\n0.989408 0.280661 0.992488 O\n0.989408 0.992489 0.280661 O\n0.010593 0.719339 0.007512 O\n0.434530 0.661722 0.172962 O\n0.565471 0.827038 0.338278 O\n0.565471 0.338279 0.827038 O\n0.497883 0.904356 0.904356 O\n0.649265 0.604909 0.876200 O\n0.350736 0.123801 0.395091 O\n0.350736 0.395091 0.123800 O\n0.649265 0.876200 0.604909 O\n0.502118 0.095644 0.095644 O\n0.103857 0.455508 0.684292 O\n0.615062 0.566837 0.566837 O\n0.384939 0.433163 0.433163 O\n0.434530 0.172962 0.661722 O\n0.896144 0.315708 0.544492 O\n",
"nsites": 34,
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"elements": [
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"volume": 455.30320640738285,
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"formula_full": "Ga10 Ge1 Pb3 O20",
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"formula_anonymous": "AB3C10D20",
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{
"id": "jvasp-96786",
"created_at": "2022-09-04T14:36:04.553584Z",
"updated_at": "2022-09-04T14:36:04.553614Z",
"structure_string": "Tl4 C2 O6\n1.0\n5.052022 -0.000265 2.045756\n1.805597 5.883153 2.801575\n0.034196 -0.032400 7.178271\nTl C O\n4 2 6\ndirect\n0.917791 0.861219 0.303266 Tl\n0.082210 0.138780 0.696734 Tl\n0.364142 0.510145 0.761581 Tl\n0.635859 0.489854 0.238419 Tl\n0.340070 0.126663 0.193335 C\n0.659932 0.873336 0.806665 C\n0.337274 0.959174 0.366365 O\n0.662727 0.040824 0.633635 O\n0.548768 0.212030 0.104100 O\n0.864796 0.787927 0.895840 O\n0.451233 0.787968 0.895900 O\n0.135206 0.212072 0.104160 O\n",
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"elements": [
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"density_atomic": 0.05626353624047967,
"volume": 213.2820082390487,
"volume_molar": 10.703452293258593,
"formula_full": "Tl4 C2 O6",
"formula_reduced": "Tl2CO3",
"formula_anonymous": "AB2C3",
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"spacegroup": 12
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{
"id": "jvasp-42331",
"created_at": "2022-09-04T14:36:04.845570Z",
"updated_at": "2022-09-04T14:36:04.845585Z",
"structure_string": "Fe6 O2 F10\n1.0\n-4.739151 4.739151 3.085455\n0.079407 4.820433 -3.093475\n-4.820433 -0.079407 -3.093475\nFe O F\n6 2 10\ndirect\n0.845621 0.678341 0.678341 Fe\n0.689393 0.333552 0.333552 Fe\n0.310608 0.666446 0.666446 Fe\n0.154380 0.321657 0.321657 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.970511 0.223358 0.223358 O\n0.029490 0.776640 0.776640 O\n0.658600 0.631472 0.039887 F\n0.341400 0.960111 0.368526 F\n0.691995 0.102647 0.102647 F\n0.370243 0.425945 0.425945 F\n0.658600 0.039887 0.631472 F\n0.308006 0.897351 0.897351 F\n0.341400 0.368526 0.960111 F\n0.000000 0.305251 0.694748 F\n0.629758 0.574053 0.574053 F\n0.000000 0.694748 0.305251 F\n",
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"formula_full": "Fe6 O2 F10",
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"spacegroup": 12
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{
"id": "jvasp-97509",
"created_at": "2022-09-04T14:36:05.050132Z",
"updated_at": "2022-09-04T14:36:05.050155Z",
"structure_string": "Np1 O2 F2\n1.0\n4.470655 1.850669 9.254018\n-1.297839 1.896565 3.013108\n-3.108030 -2.782367 -3.834022\nNp O F\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.428397 0.254903 0.000001 O\n0.571606 0.745098 1.000004 O\n0.160490 0.192869 1.000002 F\n0.839513 0.807132 0.000003 F\n",
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"volume": 66.39720517241153,
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"formula_full": "Np1 O2 F2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-39306",
"created_at": "2022-09-04T14:36:05.122326Z",
"updated_at": "2022-09-04T14:36:05.122361Z",
"structure_string": "K1 V5 Se8\n1.0\n3.672450 0.000363 0.000030\n-0.000554 8.912928 -0.000123\n-1.836253 -2.279142 9.018173\nK V Se\n1 5 8\ndirect\n0.500001 0.500000 0.000000 K\n0.000000 0.000000 0.000000 V\n0.651141 0.985445 0.302268 V\n0.711149 0.348631 0.422376 V\n0.288853 0.651369 0.577624 V\n0.348860 0.014555 0.697732 V\n0.572763 0.171687 0.145549 Se\n0.085869 0.815653 0.171704 Se\n0.161536 0.491939 0.323146 Se\n0.239337 0.157178 0.478697 Se\n0.760664 0.842822 0.521303 Se\n0.838466 0.508061 0.676854 Se\n0.914132 0.184347 0.828296 Se\n0.427238 0.828313 0.854451 Se\n",
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"formula_full": "K1 V5 Se8",
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{
"id": "jvasp-96742",
"created_at": "2022-09-04T14:36:05.245584Z",
"updated_at": "2022-09-04T14:36:05.245605Z",
"structure_string": "K3 Cu8 S6\n1.0\n3.859737 -0.000000 -0.000000\n-1.929868 8.352800 -2.156209\n-0.000000 -0.099306 9.687843\nK Cu S\n3 8 6\ndirect\n0.500000 0.000000 0.000000 K\n0.309417 0.618834 0.700585 K\n0.690583 0.381165 0.299414 K\n0.093737 0.187474 0.799845 Cu\n0.905024 0.810047 0.465568 Cu\n0.094976 0.189952 0.534431 Cu\n0.303590 0.607179 0.090584 Cu\n0.518165 0.036329 0.642060 Cu\n0.481835 0.963671 0.357940 Cu\n0.696410 0.392820 0.909415 Cu\n0.906263 0.812526 0.200154 Cu\n0.042137 0.084273 0.293586 S\n0.957864 0.915726 0.706414 S\n0.341848 0.683696 0.354188 S\n0.839083 0.678166 0.972822 S\n0.160917 0.321833 0.027178 S\n0.658152 0.316303 0.645812 S\n",
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{
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"created_at": "2022-09-04T14:36:06.501441Z",
"updated_at": "2022-09-04T14:36:06.501466Z",
"structure_string": "Li2 V1 Cr1 O4\n1.0\n2.904821 -0.000557 0.000129\n-1.451349 4.859899 0.002634\n-0.000648 -0.869608 5.077893\nLi V Cr O\n2 1 1 4\ndirect\n0.248454 0.996906 0.244540 Li\n0.751543 0.003093 0.755459 Li\n-0.000001 0.500000 0.499999 V\n0.499999 0.500000 -0.000000 Cr\n0.615002 0.730018 0.364301 O\n0.384995 0.269981 0.635698 O\n0.113495 0.727017 0.871570 O\n0.886503 0.272982 0.128429 O\n",
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"density_atomic": 0.11159465483362896,
"volume": 71.68802136560045,
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"formula_full": "Li2 V1 Cr1 O4",
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{
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"created_at": "2022-09-04T14:36:05.363470Z",
"updated_at": "2022-09-04T14:36:05.363488Z",
"structure_string": "Li2 O4\n1.0\n0.241632 0.000000 -4.121026\n-2.302872 -2.931376 2.009962\n-2.302872 2.931376 2.009962\nLi O\n2 4\ndirect\n0.500001 0.749356 0.250643 Li\n0.500001 0.250643 0.749356 Li\n-0.000000 0.787256 0.212743 O\n-0.000000 0.212743 0.787256 O\n0.422748 0.213792 0.213792 O\n0.577253 0.786208 0.786208 O\n",
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{
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"created_at": "2022-09-04T14:36:05.665255Z",
"updated_at": "2022-09-04T14:36:05.665281Z",
"structure_string": "F8\n1.0\n5.247631 0.000000 -1.419976\n0.000000 3.054248 0.000000\n-0.391852 0.000000 7.125647\nF\n8\ndirect\n0.504549 0.000000 0.400732 F\n0.088087 0.000000 0.098884 F\n0.495451 0.000000 0.599268 F\n0.911914 0.000000 0.901116 F\n0.004549 0.500000 0.400732 F\n0.588087 0.500000 0.098884 F\n-0.004549 0.500000 0.599268 F\n0.411914 0.500000 0.901116 F\n",
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{
"id": "jvasp-91713",
"created_at": "2022-09-04T14:36:05.399091Z",
"updated_at": "2022-09-04T14:36:05.399100Z",
"structure_string": "Tc2 Cl6\n1.0\n-2.883262 -4.814820 0.952105\n-2.883262 4.814820 0.952105\n-0.021860 0.000000 -6.219747\nTc Cl\n2 6\ndirect\n0.858391 0.141609 0.000001 Tc\n0.141609 0.858391 0.000001 Tc\n0.250232 0.250232 0.270864 Cl\n0.749767 0.749767 0.729138 Cl\n0.566383 0.905075 0.220448 Cl\n0.905075 0.566383 0.220448 Cl\n0.433617 0.094924 0.779554 Cl\n0.094924 0.433617 0.779554 Cl\n",
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}
]
}