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{
"id": "jvasp-21299",
"created_at": "2022-09-04T14:37:06.383862Z",
"updated_at": "2022-09-04T14:37:06.383882Z",
"structure_string": "Ca2 Si4 Sn2 O12\n1.0\n5.351793 0.016890 1.121452\n1.292868 7.098385 0.742865\n-0.049108 0.099068 7.252462\nCa Si Sn O\n2 4 2 12\ndirect\n0.749999 0.331511 0.668490 Ca\n0.250001 0.668490 0.331512 Ca\n0.246491 0.176687 0.375734 Si\n0.253507 0.624267 0.823313 Si\n0.746491 0.375734 0.176687 Si\n0.753508 0.823313 0.624266 Si\n0.249999 0.121757 0.878244 Sn\n0.749999 0.878246 0.121756 Sn\n0.666011 0.030989 0.697835 O\n0.833988 0.302164 0.969011 O\n0.658161 0.602105 0.184394 O\n0.841838 0.815608 0.397895 O\n0.341838 0.397895 0.815606 O\n0.023295 0.694838 0.692079 O\n-0.023296 0.305163 0.307921 O\n0.523295 0.692079 0.694838 O\n0.333987 0.969012 0.302165 O\n0.476705 0.307922 0.305162 O\n0.158162 0.184393 0.602105 O\n0.166013 0.697837 0.030989 O\n",
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{
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"created_at": "2022-09-04T14:37:07.151659Z",
"updated_at": "2022-09-04T14:37:07.151670Z",
"structure_string": "Ca2 Cu2 Si4 O12\n1.0\n5.136523 0.029170 1.090276\n1.278639 6.573335 0.604477\n0.017132 -0.006285 6.723743\nCa Cu Si O\n2 2 4 12\ndirect\n0.749999 0.297345 0.702655 Ca\n0.250001 0.702655 0.297346 Ca\n0.249999 0.096376 0.903624 Cu\n0.749998 0.903626 0.096377 Cu\n0.280768 0.192310 0.378382 Si\n0.219230 0.621618 0.807689 Si\n0.780768 0.378382 0.192311 Si\n0.719231 0.807690 0.621619 Si\n0.631858 0.976308 0.795557 O\n0.868141 0.204443 0.023693 O\n0.677358 0.606191 0.108792 O\n0.822640 0.891210 0.393810 O\n0.322640 0.393808 0.891209 O\n0.981833 0.628535 0.672883 O\n0.018165 0.371465 0.327118 O\n0.481835 0.672882 0.628536 O\n0.368140 0.023692 0.204444 O\n0.518165 0.327119 0.371464 O\n0.177359 0.108790 0.606190 O\n0.131859 0.795557 0.976308 O\n",
"nsites": 20,
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"elements": [
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"volume_molar": 6.824847925358522,
"formula_full": "Ca2 Cu2 Si4 O12",
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{
"id": "jvasp-9781",
"created_at": "2022-09-04T14:37:07.162087Z",
"updated_at": "2022-09-04T14:37:07.162105Z",
"structure_string": "Sr2 Ga1 Sb1 O6\n1.0\n4.825738 -0.000000 -2.785327\n-1.607640 4.550082 -2.785327\n0.040996 0.057964 5.644123\nSr Ga Sb O\n2 1 1 6\ndirect\n0.250000 0.749999 0.499999 Sr\n0.750001 0.249999 0.499999 Sr\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 -0.000001 Sb\n0.792878 0.708494 -0.000001 O\n0.291505 0.792877 -0.000001 O\n0.708495 0.207122 -0.000000 O\n0.207123 0.291505 -0.000000 O\n0.251661 0.251660 0.503321 O\n0.748340 0.748338 0.496677 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.07968821314006902,
"volume": 125.48907305052592,
"volume_molar": 7.557128617521896,
"formula_full": "Sr2 Ga1 Sb1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 87
},
{
"id": "jvasp-103559",
"created_at": "2022-09-04T14:37:07.171450Z",
"updated_at": "2022-09-04T14:37:07.171478Z",
"structure_string": "Na2 Ag1 Rh1 F6\n1.0\n5.238118 -0.000000 3.024229\n1.746039 4.938545 3.024229\n-0.000000 -0.000000 6.048458\nNa Ag Rh F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750001 0.750000 Na\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Rh\n0.233599 0.233599 0.766402 F\n0.233599 0.766402 0.766401 F\n0.766401 0.766402 0.233599 F\n0.233599 0.766402 0.233599 F\n0.766402 0.233599 0.766402 F\n0.766402 0.233599 0.233599 F\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.0639117983167971,
"volume": 156.4656333159668,
"volume_molar": 9.422580679312977,
"formula_full": "Na2 Ag1 Rh1 F6",
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{
"id": "jvasp-103573",
"created_at": "2022-09-04T14:37:10.843671Z",
"updated_at": "2022-09-04T14:37:10.843690Z",
"structure_string": "K2 In1 Cu1 Cl6\n1.0\n6.157250 -0.000000 3.554890\n2.052417 5.805111 3.554890\n-0.000000 -0.000000 7.109780\nK In Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.745846 0.254154 0.254154 Cl\n0.254154 0.254154 0.745846 Cl\n0.254154 0.745846 0.745846 Cl\n0.254154 0.745846 0.254153 Cl\n0.745846 0.254154 0.745846 Cl\n0.745847 0.745846 0.254153 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.0663827935699683,
"density_atomic": 0.039350161744647824,
"volume": 254.12856152643744,
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"formula_full": "K2 In1 Cu1 Cl6",
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{
"id": "jvasp-9998",
"created_at": "2022-09-04T14:37:06.854825Z",
"updated_at": "2022-09-04T14:37:06.854850Z",
"structure_string": "Ba2 Pr1 Sb1 O6\n1.0\n5.309122 -0.012443 3.026823\n1.752718 5.011479 3.026823\n-0.017576 -0.012443 6.111311\nBa Pr Sb O\n2 1 1 6\ndirect\n0.748770 0.748772 0.748770 Ba\n0.251229 0.251230 0.251229 Ba\n0.000000 0.000000 0.000000 Pr\n0.499999 0.500001 0.499999 Sb\n0.685859 0.271989 0.775750 O\n0.271988 0.775751 0.685859 O\n0.775750 0.685861 0.271988 O\n0.314140 0.728012 0.224249 O\n0.224249 0.314140 0.728011 O\n0.728011 0.224250 0.314139 O\n",
"nsites": 10,
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],
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"density": 6.446480930367755,
"density_atomic": 0.061298766998266196,
"volume": 163.13541837281727,
"volume_molar": 9.824244523825957,
"formula_full": "Ba2 Pr1 Sb1 O6",
"formula_reduced": "Ba2PrSbO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 148
},
{
"id": "jvasp-107599",
"created_at": "2022-09-04T14:37:17.123148Z",
"updated_at": "2022-09-04T14:37:17.123168Z",
"structure_string": "K2 Na1 Ce1 Br6\n1.0\n6.961525 -0.000000 4.019238\n2.320508 6.563388 4.019238\n-0.000000 -0.000000 8.038476\nK Na Ce Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Ce\n0.747482 0.252517 0.252518 Br\n0.252517 0.252517 0.747483 Br\n0.252517 0.747483 0.747483 Br\n0.252517 0.747483 0.252517 Br\n0.747482 0.252517 0.747484 Br\n0.747483 0.747483 0.252518 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.258466978175187,
"density_atomic": 0.027226625315190375,
"volume": 367.28753138644635,
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"formula_full": "K2 Na1 Ce1 Br6",
"formula_reduced": "K2NaCeBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-47678",
"created_at": "2022-09-04T14:37:28.580801Z",
"updated_at": "2022-09-04T14:37:28.580816Z",
"structure_string": "Li1 V1 C2 O6\n1.0\n4.650949 -0.000000 0.000000\n-2.325475 1.342613 4.941213\n2.325475 -4.027840 0.000000\nLi V C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 V\n0.246011 0.738035 0.246012 C\n0.753988 0.261965 0.753989 C\n0.038507 0.261955 0.482081 O\n0.517919 0.738044 0.258634 O\n0.258633 0.738044 0.961493 O\n0.741367 0.261955 0.038508 O\n0.482080 0.261955 0.741367 O\n0.961492 0.738044 0.517919 O\n",
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"elements": [
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"density_atomic": 0.10803205487019894,
"volume": 92.56511886231407,
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"formula_full": "Li1 V1 C2 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 148
},
{
"id": "jvasp-11162",
"created_at": "2022-09-04T14:37:16.723095Z",
"updated_at": "2022-09-04T14:37:16.723120Z",
"structure_string": "Na1 Tl2 Rh1 F6\n1.0\n5.231680 0.000000 3.020512\n1.743893 4.932475 3.020512\n-0.000000 0.000000 6.041025\nNa Tl Rh F\n1 2 1 6\ndirect\n0.500000 0.500000 0.499999 Na\n0.749999 0.750001 0.749999 Tl\n0.250000 0.250000 0.250000 Tl\n0.000000 0.000000 0.000000 Rh\n0.234665 0.765335 0.765333 F\n0.234665 0.765335 0.234665 F\n0.765334 0.234666 0.765333 F\n0.234666 0.234666 0.765333 F\n0.765334 0.234666 0.234665 F\n0.765333 0.765335 0.234665 F\n",
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"formula_full": "Na1 Tl2 Rh1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-21961",
"created_at": "2022-09-04T14:37:32.366706Z",
"updated_at": "2022-09-04T14:37:32.366731Z",
"structure_string": "Rb2 Na1 Y1 F6\n1.0\n5.431934 -0.000000 3.136129\n1.810645 5.121277 3.136129\n-0.000000 -0.000000 6.272257\nRb Na Y F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.750000 0.750001 Rb\n0.499999 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Y\n0.244780 0.755220 0.755220 F\n0.244780 0.755220 0.244781 F\n0.755218 0.244781 0.755220 F\n0.244780 0.244781 0.755220 F\n0.755218 0.244781 0.244781 F\n0.755218 0.755220 0.244782 F\n",
"nsites": 10,
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],
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"volume": 174.48439661248685,
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{
"id": "jvasp-100459",
"created_at": "2022-09-04T14:37:09.276553Z",
"updated_at": "2022-09-04T14:37:09.276858Z",
"structure_string": "Ba1 Nd1 Mn2 O6\n1.0\n3.905367 0.000000 -0.000000\n0.000000 3.905367 -0.000000\n0.000000 -0.000000 7.802637\nBa Nd Mn O\n1 1 2 6\ndirect\n0.000000 0.000000 0.499999 Ba\n0.000000 0.000000 0.000000 Nd\n0.500001 0.500001 0.753789 Mn\n0.500001 0.500001 0.246211 Mn\n0.500001 0.500001 0.000000 O\n0.000000 0.500001 0.773372 O\n0.500001 0.000000 0.773372 O\n0.000000 0.500001 0.226628 O\n0.500001 0.500001 0.499999 O\n0.500001 0.000000 0.226628 O\n",
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{
"id": "jvasp-49675",
"created_at": "2022-09-04T14:37:16.178274Z",
"updated_at": "2022-09-04T14:37:16.178301Z",
"structure_string": "Mg4 Co2 Sb2 O12\n1.0\n0.000000 5.041459 -0.019794\n7.575420 0.000000 0.000000\n0.000000 -0.047932 -5.274059\nMg Co Sb O\n4 2 2 12\ndirect\n0.478588 0.750000 0.419203 Mg\n0.521413 0.250000 0.580796 Mg\n0.019400 0.750000 0.950798 Mg\n-0.019400 0.250000 0.049202 Mg\n0.500000 0.500000 -0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.319963 0.573025 0.693051 O\n0.635575 0.750000 0.064658 O\n0.680037 0.073025 0.306949 O\n0.139739 0.250000 0.433138 O\n0.191621 0.926733 0.189502 O\n0.808380 0.073267 0.810498 O\n0.191621 0.573267 0.189502 O\n0.319963 0.926975 0.693051 O\n0.860262 0.750000 0.566862 O\n0.680037 0.426975 0.306949 O\n0.808380 0.426733 0.810498 O\n0.364426 0.250000 0.935341 O\n",
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],
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"volume": 201.42966766743496,
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"formula_full": "Mg4 Co2 Sb2 O12",
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"formula_anonymous": "ABC2D6",
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}
]
}