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{
"id": "jvasp-34230",
"created_at": "2022-09-04T14:36:37.711103Z",
"updated_at": "2022-09-04T14:36:37.711123Z",
"structure_string": "Ba2 Zn1 Re1 O6\n1.0\n5.011447 0.000063 2.893390\n1.670472 4.724789 2.893510\n-0.000003 0.000146 5.786785\nBa Zn Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Ba\n0.250001 0.250000 0.250001 Ba\n0.000000 -0.000000 0.000000 Zn\n0.500001 0.500000 0.500000 Re\n0.261618 0.738383 0.261621 O\n0.261622 0.261622 0.738381 O\n0.738383 0.261623 0.261619 O\n0.738378 0.738379 0.261618 O\n0.261618 0.738378 0.738381 O\n0.738382 0.261618 0.738379 O\n",
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{
"id": "jvasp-99412",
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"updated_at": "2022-09-04T14:36:36.151916Z",
"structure_string": "K2 Rb1 Tl1 Br6\n1.0\n7.215757 -0.000000 4.166019\n2.405252 6.803081 4.166019\n-0.000000 -0.000000 8.332039\nK Rb Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tl\n0.766522 0.233478 0.233478 Br\n0.233478 0.233478 0.766522 Br\n0.233478 0.766522 0.766522 Br\n0.233478 0.766522 0.233478 Br\n0.766522 0.233478 0.766522 Br\n0.766522 0.766522 0.233478 Br\n",
"nsites": 10,
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],
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"volume_molar": 24.631436338547694,
"formula_full": "K2 Rb1 Tl1 Br6",
"formula_reduced": "K2RbTlBr6",
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"spacegroup": 225
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{
"id": "jvasp-45691",
"created_at": "2022-09-04T14:36:34.844326Z",
"updated_at": "2022-09-04T14:36:34.844352Z",
"structure_string": "Pr2 Zn2 Fe4 O12\n1.0\n0.000000 5.241352 0.000073\n5.405718 0.000000 0.000000\n0.000000 -5.241010 -7.486720\nPr Zn Fe O\n2 2 4 12\ndirect\n0.759375 0.286187 0.749999 Pr\n0.759375 0.713813 0.249999 Pr\n0.230204 0.768138 0.749997 Zn\n0.230204 0.231862 0.249997 Zn\n0.001285 0.757927 0.001135 Fe\n0.499005 0.757928 0.498861 Fe\n0.001285 0.242074 0.501135 Fe\n0.499005 0.242072 -0.001139 Fe\n0.854296 0.454502 0.053523 O\n0.185549 0.988132 0.450173 O\n0.785198 0.988134 0.049822 O\n0.317599 0.227370 0.749995 O\n0.620252 0.260997 0.249998 O\n0.185549 0.011868 0.950173 O\n0.854296 0.545498 0.553523 O\n0.785198 0.011867 0.549822 O\n0.247245 0.454501 0.446472 O\n0.317599 0.772630 0.249995 O\n0.247245 0.545500 0.946472 O\n0.620252 0.739003 0.749998 O\n",
"nsites": 20,
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"elements": [
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"Zn",
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],
"chemical_system": "Fe-O-Pr-Zn",
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"density_atomic": 0.09428572085145259,
"volume": 212.12119734980925,
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"formula_full": "Pr2 Zn2 Fe4 O12",
"formula_reduced": "PrZn(FeO3)2",
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"spacegroup": 31
},
{
"id": "jvasp-99590",
"created_at": "2022-09-04T14:36:34.832128Z",
"updated_at": "2022-09-04T14:36:34.832159Z",
"structure_string": "Na2 Li1 As1 F6\n1.0\n4.909423 -0.000000 2.834456\n1.636474 4.628648 2.834456\n-0.000000 -0.000000 5.668913\nNa Li As F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.499999 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 As\n0.744930 0.255069 0.255070 F\n0.255069 0.255069 0.744931 F\n0.255068 0.744931 0.744932 F\n0.255068 0.744931 0.255070 F\n0.744930 0.255069 0.744932 F\n0.744930 0.744931 0.255070 F\n",
"nsites": 10,
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"elements": [
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"As",
"F"
],
"chemical_system": "As-F-Li-Na",
"density": 3.1173062270392977,
"density_atomic": 0.07762750008364577,
"volume": 128.82032770892692,
"volume_molar": 7.757741462124863,
"formula_full": "Na2 Li1 As1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-99685",
"created_at": "2022-09-04T14:36:37.069783Z",
"updated_at": "2022-09-04T14:36:37.069813Z",
"structure_string": "Na1 Li2 Ir1 F6\n1.0\n5.072632 0.000000 2.928685\n1.690877 4.782522 2.928685\n0.000000 0.000000 5.857370\nNa Li Ir F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500001 Na\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750001 Li\n0.000000 0.000000 0.000000 Ir\n0.243055 0.243055 0.756946 F\n0.243055 0.756945 0.756946 F\n0.756945 0.756945 0.243056 F\n0.243055 0.756945 0.243056 F\n0.756945 0.243055 0.756946 F\n0.756945 0.243055 0.243056 F\n",
"nsites": 10,
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"elements": [
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"Ir",
"F"
],
"chemical_system": "F-Ir-Li-Na",
"density": 4.009133144185674,
"density_atomic": 0.0703731527265708,
"volume": 142.09964471613475,
"volume_molar": 8.557440624265537,
"formula_full": "Na1 Li2 Ir1 F6",
"formula_reduced": "NaLi2IrF6",
"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-105683",
"created_at": "2022-09-04T14:36:18.821562Z",
"updated_at": "2022-09-04T14:36:18.821588Z",
"structure_string": "Rb2 Li1 Y1 Br6\n1.0\n6.663139 0.000000 3.846965\n2.221046 6.282068 3.846965\n0.000000 0.000000 7.693930\nRb Li Y Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Y\n0.745849 0.254152 0.254151 Br\n0.254152 0.254152 0.745848 Br\n0.254152 0.745849 0.745847 Br\n0.254152 0.745849 0.254151 Br\n0.745849 0.254152 0.745847 Br\n0.745849 0.745849 0.254150 Br\n",
"nsites": 10,
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"elements": [
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"Li",
"Y",
"Br"
],
"chemical_system": "Br-Li-Rb-Y",
"density": 3.8474976130846827,
"density_atomic": 0.03105061904485963,
"volume": 322.05477080997133,
"volume_molar": 19.394591622471864,
"formula_full": "Rb2 Li1 Y1 Br6",
"formula_reduced": "Rb2LiYBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-97357",
"created_at": "2022-09-04T14:36:18.816310Z",
"updated_at": "2022-09-04T14:36:18.816333Z",
"structure_string": "Ba2 Eu1 Nb1 O6\n1.0\n5.272930 0.000000 3.044328\n1.757643 4.971367 3.044328\n-0.000000 -0.000000 6.088656\nBa Eu Nb O\n2 1 1 6\ndirect\n0.749999 0.750001 0.750001 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500001 Eu\n0.000000 0.000000 0.000000 Nb\n0.234503 0.765497 0.765497 O\n0.234503 0.765497 0.234504 O\n0.765496 0.234504 0.765497 O\n0.234503 0.234504 0.765497 O\n0.765496 0.234504 0.234504 O\n0.765496 0.765497 0.234504 O\n",
"nsites": 10,
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"density": 6.403870602537594,
"density_atomic": 0.06265427820427875,
"volume": 159.6060203166954,
"volume_molar": 9.611699204905596,
"formula_full": "Ba2 Eu1 Nb1 O6",
"formula_reduced": "Ba2EuNbO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-107809",
"created_at": "2022-09-04T14:36:34.418964Z",
"updated_at": "2022-09-04T14:36:34.418995Z",
"structure_string": "K2 Rb1 Al1 I6\n1.0\n7.478499 -0.000000 4.317713\n2.492833 7.050796 4.317713\n-0.000000 -0.000000 8.635427\nK Rb Al I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.774116 0.225884 0.225884 I\n0.225884 0.225884 0.774116 I\n0.225884 0.774116 0.774116 I\n0.225884 0.774116 0.225884 I\n0.774116 0.225884 0.774116 I\n0.774115 0.774116 0.225884 I\n",
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"I"
],
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"density": 3.4720248901621042,
"density_atomic": 0.021961580592592164,
"volume": 455.3406326033332,
"volume_molar": 27.421253832847178,
"formula_full": "K2 Rb1 Al1 I6",
"formula_reduced": "K2RbAlI6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-106208",
"created_at": "2022-09-04T14:36:38.266080Z",
"updated_at": "2022-09-04T14:36:38.266102Z",
"structure_string": "K2 Hg1 Rh1 F6\n1.0\n5.425572 -0.000000 3.132456\n1.808524 5.115278 3.132456\n0.000000 0.000000 6.264911\nK Hg Rh F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500001 Hg\n0.000000 0.000000 0.000000 Rh\n0.772011 0.227989 0.227990 F\n0.227988 0.227989 0.772012 F\n0.227988 0.772012 0.772012 F\n0.227988 0.772012 0.227990 F\n0.772011 0.227989 0.772012 F\n0.772010 0.772012 0.227990 F\n",
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"elements": [
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],
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"volume": 173.8720113981763,
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"formula_full": "K2 Hg1 Rh1 F6",
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{
"id": "jvasp-99481",
"created_at": "2022-09-04T14:36:15.164701Z",
"updated_at": "2022-09-04T14:36:15.164722Z",
"structure_string": "Rb2 Tl1 Cu1 F6\n1.0\n5.357272 -0.000000 3.093022\n1.785757 5.050884 3.093022\n-0.000000 -0.000000 6.186045\nRb Tl Cu F\n2 1 1 6\ndirect\n0.750000 0.749999 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.499999 Cu\n0.732492 0.267508 0.267508 F\n0.267508 0.267508 0.732491 F\n0.267509 0.732491 0.732491 F\n0.267509 0.732491 0.267508 F\n0.732492 0.267508 0.732491 F\n0.732492 0.732491 0.267508 F\n",
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"formula_full": "Rb2 Tl1 Cu1 F6",
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{
"id": "jvasp-4714",
"created_at": "2022-09-04T14:37:55.297458Z",
"updated_at": "2022-09-04T14:37:55.297485Z",
"structure_string": "Na2 Yb2 P4 S12\n1.0\n7.185695 -0.050108 -0.089868\n0.204145 7.222423 -0.036813\n2.343764 0.312327 9.139042\nYb Na P S\n2 2 4 12\ndirect\n0.956200 0.118553 0.725824 Yb\n0.043801 0.881447 0.274175 Yb\n0.517013 0.382111 0.313468 Na\n0.482988 0.617889 0.686532 Na\n0.719908 0.021371 0.072139 P\n0.280093 0.978629 0.927861 P\n0.055742 0.608079 0.562350 P\n0.944259 0.391921 0.437650 P\n0.697622 0.297266 0.574775 S\n0.302378 0.702733 0.425225 S\n0.856490 0.817285 0.957271 S\n0.153366 0.189648 0.420838 S\n0.092438 0.486199 0.750471 S\n0.656021 0.248150 0.971938 S\n0.344305 0.995702 0.713495 S\n0.907563 0.513800 0.249529 S\n0.143511 0.182715 0.042729 S\n0.655696 0.004298 0.286505 S\n0.846635 0.810352 0.579162 S\n0.343980 0.751850 0.028062 S\n",
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},
{
"id": "jvasp-21373",
"created_at": "2022-09-04T14:37:47.672413Z",
"updated_at": "2022-09-04T14:37:47.672430Z",
"structure_string": "K2 Rb4 Sc2 F12\n1.0\n0.000000 6.375002 0.000970\n6.397818 0.000000 0.000000\n0.000000 -6.354327 -9.024374\nK Rb Sc F\n2 4 2 12\ndirect\n0.499999 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.244126 0.468968 0.249768 Rb\n0.755873 0.968968 0.250232 Rb\n0.755872 0.531032 0.750231 Rb\n0.244126 0.031032 0.749768 Rb\n0.000000 0.000000 0.000000 Sc\n-0.000000 0.500000 0.500000 Sc\n0.286023 0.482581 0.720098 F\n0.713975 0.982581 0.779902 F\n0.222595 0.814468 0.967357 F\n0.777403 0.314468 0.532642 F\n0.777403 0.185532 0.032642 F\n0.144702 0.257173 0.963395 F\n0.855297 0.742828 0.036605 F\n0.144702 0.242828 0.463395 F\n0.286024 0.017419 0.220098 F\n0.855296 0.757173 0.536605 F\n0.222596 0.685533 0.467357 F\n0.713975 0.517420 0.279902 F\n",
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],
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}
]
}