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{
"id": "jvasp-9813",
"created_at": "2022-09-04T14:38:29.313975Z",
"updated_at": "2022-09-04T14:38:29.313995Z",
"structure_string": "Mg2 Bi4 O10\n1.0\n3.634021 0.014374 0.004079\n-0.020185 5.145687 0.023314\n-0.013142 -0.054540 11.893595\nMg Bi O\n2 4 10\ndirect\n0.812683 0.293837 0.775284 Mg\n0.312590 0.704834 0.275302 Mg\n0.312583 0.705149 0.946122 Bi\n0.812627 0.261461 0.139126 Bi\n0.812693 0.293481 0.446112 Bi\n0.312664 0.737195 0.639121 Bi\n0.812601 0.542695 0.276104 O\n0.312678 0.455967 0.776095 O\n0.812642 0.421508 0.949008 O\n0.312616 0.505103 0.112474 O\n0.812675 0.493541 0.612470 O\n0.312645 0.577119 0.449007 O\n0.312703 0.084467 0.549870 O\n0.312574 0.086441 0.242995 O\n0.812580 0.914149 0.049895 O\n0.812698 0.912228 0.742984 O\n",
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{
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"structure_string": "Sc2 C1 Cl2\n1.0\n3.434143 0.000000 -0.000000\n-1.717072 2.974055 0.000000\n-0.000000 -0.000000 8.870501\nSc C Cl\n2 1 2\ndirect\n0.666667 0.333334 0.361322 Sc\n0.333335 0.666667 0.638678 Sc\n0.000000 0.000000 0.500000 C\n0.666667 0.333334 0.826837 Cl\n0.333335 0.666667 0.173164 Cl\n",
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"spacegroup": 164
},
{
"id": "jvasp-12746",
"created_at": "2022-09-04T14:38:29.315956Z",
"updated_at": "2022-09-04T14:38:29.315966Z",
"structure_string": "Rb2 Au2 Br6\n1.0\n6.621581 0.000000 3.125332\n2.543474 6.052507 3.188364\n0.098294 0.123278 8.368921\nRb Au Br\n2 2 6\ndirect\n0.268870 0.231240 0.231019 Rb\n0.731129 0.768761 0.768981 Rb\n0.000000 0.000000 0.000000 Au\n0.499999 0.500000 0.500000 Au\n0.203666 0.257147 0.816244 Br\n0.277056 0.742854 0.183756 Br\n0.796332 0.742854 0.183756 Br\n0.722942 0.257147 0.816243 Br\n0.722247 0.198534 0.356969 Br\n0.277751 0.801467 0.643030 Br\n",
"nsites": 10,
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"elements": [
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"density": 5.224408638636026,
"density_atomic": 0.030127686495985916,
"volume": 331.9206073567035,
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"formula_full": "Rb2 Au2 Br6",
"formula_reduced": "RbAuBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
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{
"id": "jvasp-57861",
"created_at": "2022-09-04T14:38:29.320668Z",
"updated_at": "2022-09-04T14:38:29.320697Z",
"structure_string": "Ba2 Tb2 O6\n1.0\n5.429289 -0.015941 -3.079639\n-3.630313 5.077587 -0.023272\n0.024965 0.015941 6.241854\nTb Ba O\n2 2 6\ndirect\n0.000000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.490715 0.750000 0.240714 Ba\n0.509286 0.250000 0.759285 Ba\n0.000000 0.703896 0.203896 O\n0.500000 0.796105 0.796104 O\n-0.000000 0.296105 0.796104 O\n0.500000 0.203896 0.203895 O\n0.081224 0.250000 0.331224 O\n0.918776 0.750000 0.668775 O\n",
"nsites": 10,
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"density": 6.63607986620159,
"density_atomic": 0.058044071480319266,
"volume": 172.2828834188631,
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"formula_full": "Ba2 Tb2 O6",
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{
"id": "jvasp-117907",
"created_at": "2022-09-04T14:38:29.321936Z",
"updated_at": "2022-09-04T14:38:29.321963Z",
"structure_string": "Pb1 C1 N2\n1.0\n1.978237 1.142136 5.135555\n-1.978237 1.142136 5.135555\n-0.000000 -2.284271 5.135555\nPb C N\n1 1 2\ndirect\n0.500001 0.500001 0.499999 Pb\n0.000000 0.000000 0.000000 C\n0.080272 0.080272 0.080272 N\n0.919729 0.919729 0.919725 N\n",
"nsites": 4,
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"formula_full": "Pb1 C1 N2",
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{
"id": "jvasp-26754",
"created_at": "2022-09-04T14:38:29.323147Z",
"updated_at": "2022-09-04T14:38:29.323166Z",
"structure_string": "Nb2 Tl5 S4 Cl9\n1.0\n6.998979 0.000504 -0.001399\n-0.000783 9.529403 -0.000178\n-3.497901 -4.764818 7.900159\nNb Tl S Cl\n2 5 4 9\ndirect\n0.907176 0.907175 0.814350 Nb\n0.092824 0.092824 0.185649 Nb\n0.665331 0.448431 0.330665 Tl\n0.334669 0.551568 0.669335 Tl\n0.334680 0.117769 0.669336 Tl\n0.665321 0.882230 0.330663 Tl\n0.000000 0.500000 -0.000000 Tl\n0.743603 0.893826 -0.000006 S\n0.256405 0.893825 -0.000002 S\n0.256398 0.106173 0.000005 S\n0.743596 0.106174 0.000002 S\n0.500000 0.500000 -0.000000 Cl\n0.458512 0.211416 0.422828 Cl\n0.137414 0.872635 0.274807 Cl\n0.541489 0.788583 0.577171 Cl\n0.137403 0.402182 0.274817 Cl\n0.964314 0.211409 0.422817 Cl\n0.035686 0.788590 0.577183 Cl\n0.862598 0.597817 0.725182 Cl\n0.862586 0.127364 0.725192 Cl\n",
"nsites": 20,
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"S",
"Cl"
],
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"density_atomic": 0.03796095344636104,
"volume": 526.8571567429167,
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"formula_full": "Nb2 Tl5 S4 Cl9",
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{
"id": "jvasp-17415",
"created_at": "2022-09-04T14:38:29.324336Z",
"updated_at": "2022-09-04T14:38:29.324370Z",
"structure_string": "Y2 Al4 Co2\n1.0\n4.022959 -0.000000 0.000000\n-2.011479 5.036313 -0.000000\n0.000000 0.000000 7.017448\nY Al Co\n2 4 2\ndirect\n0.059231 0.118462 0.750000 Y\n0.940769 0.881537 0.250000 Y\n0.339517 0.679035 0.944287 Al\n0.660482 0.320964 0.055713 Al\n0.660482 0.320964 0.444287 Al\n0.339517 0.679035 0.555713 Al\n0.783533 0.567067 0.750000 Co\n0.216467 0.432933 0.250000 Co\n",
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"formula_full": "Y2 Al4 Co2",
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{
"id": "jvasp-115803",
"created_at": "2022-09-04T14:38:29.345856Z",
"updated_at": "2022-09-04T14:38:29.345876Z",
"structure_string": "Ca1 Si2 N2\n1.0\n3.088757 -0.000000 0.000000\n0.000000 3.088757 0.000000\n0.000000 0.000000 7.539621\nCa Si N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.500001 0.500001 0.153834 Si\n0.500001 0.500001 0.846166 Si\n0.000000 0.500001 0.726134 N\n0.500001 0.000000 0.273866 N\n",
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"formula_full": "Ca1 Si2 N2",
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"spacegroup": 115
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{
"id": "jvasp-25037",
"created_at": "2022-09-04T14:38:29.346425Z",
"updated_at": "2022-09-04T14:38:29.346452Z",
"structure_string": "Bi4 Ir4 O14\n1.0\n6.387040 0.000000 3.687560\n2.129013 6.021759 3.687560\n-0.000000 -0.000000 7.375120\nBi Ir O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n-0.000000 0.500000 0.500000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n-0.000000 0.500000 0.000000 Ir\n0.500000 -0.000000 0.000000 Ir\n0.625000 0.625000 0.625000 O\n0.918969 0.918969 0.331031 O\n0.918969 0.331031 0.918969 O\n0.081030 0.668969 0.081031 O\n0.331030 0.918969 0.331031 O\n0.331031 0.331031 0.918969 O\n0.668969 0.668969 0.081031 O\n0.668969 0.081031 0.081031 O\n0.331030 0.918969 0.918969 O\n0.668969 0.081031 0.668969 O\n0.918969 0.331031 0.331031 O\n0.081031 0.081031 0.668969 O\n0.375000 0.375000 0.375000 O\n0.081030 0.668969 0.668969 O\n",
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"formula_full": "Bi4 Ir4 O14",
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{
"id": "jvasp-21190",
"created_at": "2022-09-04T14:38:29.348818Z",
"updated_at": "2022-09-04T14:38:29.348844Z",
"structure_string": "Mo2 Ir2 O12\n1.0\n0.000000 5.177998 0.003223\n5.274585 0.000000 0.000000\n0.000000 -5.181357 -7.439101\nMo Ir O\n2 2 12\ndirect\n0.000000 0.500000 0.000000 Mo\n-0.000000 0.000000 0.500000 Mo\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.673923 0.486613 0.750086 O\n0.838554 0.202695 0.038592 O\n0.262102 0.202214 0.461889 O\n0.737898 0.702214 0.038111 O\n0.161447 0.702696 0.461408 O\n0.326077 0.986614 0.749915 O\n0.673923 0.013387 0.250086 O\n0.838553 0.297305 0.538592 O\n0.262102 0.297787 0.961889 O\n0.161446 0.797305 0.961408 O\n0.737898 0.797787 0.538111 O\n0.326077 0.513388 0.249915 O\n",
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{
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"created_at": "2022-09-04T14:38:29.351271Z",
"updated_at": "2022-09-04T14:38:29.351301Z",
"structure_string": "Cu2 C2 S2 N2\n1.0\n3.783844 0.019096 10.583023\n1.850763 3.300381 10.583023\n0.032415 0.019096 11.239074\nCu C S N\n2 2 2 2\ndirect\n0.000838 0.000838 0.000838 Cu\n0.500837 0.500839 0.500837 Cu\n0.093603 0.093603 0.093603 C\n0.593602 0.593604 0.593603 C\n0.143791 0.143791 0.143791 S\n0.643790 0.643792 0.643790 S\n0.558107 0.558109 0.558108 N\n0.058108 0.058108 0.058108 N\n",
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{
"id": "jvasp-38272",
"created_at": "2022-09-04T14:38:29.353680Z",
"updated_at": "2022-09-04T14:38:29.353689Z",
"structure_string": "Rb2 Tc2 O8\n1.0\n2.904569 2.904569 6.600791\n-5.809138 0.000000 -0.000000\n-0.000000 -5.809138 0.000000\nRb Tc O\n2 2 8\ndirect\n0.250001 0.625000 0.375000 Rb\n0.750000 0.375000 0.625000 Rb\n0.750000 0.875000 0.125000 Tc\n0.250001 0.125000 0.875001 Tc\n0.899379 0.732598 0.088796 O\n0.399379 0.088795 0.166780 O\n0.600621 0.689418 0.267402 O\n0.899379 0.166780 0.310582 O\n0.100621 0.833221 0.689418 O\n0.399379 0.310582 0.732598 O\n0.600621 0.911205 0.833221 O\n0.100621 0.267402 0.911206 O\n",
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"formula_full": "Rb2 Tc2 O8",
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}
]
}