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{
"id": "jvasp-12627",
"created_at": "2022-09-04T14:37:15.258979Z",
"updated_at": "2022-09-04T14:37:15.259016Z",
"structure_string": "Sr3 Fe2 Cl2 O5\n1.0\n3.864390 -0.000090 -0.631805\n-0.103391 3.863005 -0.631803\n0.023376 0.024014 12.276467\nSr Fe Cl O\n3 2 2 5\ndirect\n0.655793 0.655790 0.311600 Sr\n0.344209 0.344207 0.688401 Sr\n0.499998 0.499999 0.000000 Sr\n0.920663 0.920661 0.841318 Fe\n0.079338 0.079337 0.158683 Fe\n0.205079 0.205077 0.410172 Cl\n0.794924 0.794921 0.589829 Cl\n0.912275 0.412272 0.824536 O\n0.412274 0.912272 0.824536 O\n0.087728 0.587726 0.175465 O\n0.000000 0.000000 0.000000 O\n0.587728 0.087727 0.175465 O\n",
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{
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"updated_at": "2022-09-04T14:37:42.293847Z",
"structure_string": "Ba6 Ca4 Si4 N12\n1.0\n4.956749 3.429990 -1.033020\n4.956749 -3.429990 -1.033020\n0.005290 0.000000 -13.412294\nBa Ca Si N\n6 4 4 12\ndirect\n0.404474 0.595526 0.250000 Ba\n0.595526 0.404474 0.750000 Ba\n0.798580 0.323285 0.007062 Ba\n0.676716 0.201421 0.492938 Ba\n0.201421 0.676716 0.992938 Ba\n0.323285 0.798580 0.507061 Ba\n0.091707 0.211341 0.282249 Ca\n0.788660 0.908294 0.217751 Ca\n0.908294 0.788660 0.717751 Ca\n0.211341 0.091707 0.782249 Ca\n0.630320 0.928374 0.920035 Si\n0.071626 0.369681 0.579964 Si\n0.928374 0.630320 0.420036 Si\n0.369681 0.071626 0.079964 Si\n0.227716 0.436809 0.661532 N\n0.983786 0.890203 0.369711 N\n0.109797 0.016214 0.130288 N\n0.016214 0.109797 0.630288 N\n0.890203 0.983786 0.869711 N\n0.197479 0.377006 0.446469 N\n0.622994 0.802522 0.053531 N\n0.802522 0.622994 0.553531 N\n0.377006 0.197479 0.946468 N\n0.772284 0.563192 0.338468 N\n0.436809 0.227716 0.161532 N\n0.563192 0.772284 0.838468 N\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.057014616305496715,
"volume": 456.0234144291412,
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"formula_full": "Ba6 Ca4 Si4 N12",
"formula_reduced": "Ba3Ca2(SiN3)2",
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},
{
"id": "jvasp-29696",
"created_at": "2022-09-04T14:37:51.679003Z",
"updated_at": "2022-09-04T14:37:51.679025Z",
"structure_string": "Cu3 Te2 Br2 O6\n1.0\n5.522255 0.044775 1.377112\n1.890726 5.188687 1.377112\n-0.009539 -0.006735 8.152547\nCu Te Br O\n3 2 2 6\ndirect\n0.089788 0.089789 0.634678 Cu\n0.500001 0.500000 0.500000 Cu\n0.910213 0.910212 0.365322 Cu\n0.333376 0.333376 0.233631 Te\n0.666625 0.666625 0.766369 Te\n0.205520 0.205521 0.866680 Br\n0.794481 0.794480 0.133319 Br\n0.861571 0.861570 0.628894 O\n0.222264 0.611841 0.367706 O\n0.777737 0.388159 0.632293 O\n0.611841 0.222264 0.367706 O\n0.388160 0.777737 0.632293 O\n0.138430 0.138431 0.371106 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 5.000275788184294,
"density_atomic": 0.055792058802851055,
"volume": 233.00807102203012,
"volume_molar": 10.793903091621097,
"formula_full": "Cu3 Te2 Br2 O6",
"formula_reduced": "Cu3Te2(BrO3)2",
"formula_anonymous": "A2B2C3D6",
"energy_above_hull": 1.3430112379487178,
"spacegroup": 12
},
{
"id": "jvasp-122112",
"created_at": "2022-09-04T14:38:55.382927Z",
"updated_at": "2022-09-04T14:38:55.382954Z",
"structure_string": "Na3 Sm2 Si2 Se6\n1.0\n7.103653 0.333612 1.319633\n-3.540861 6.167292 1.319633\n0.158500 0.289210 7.656190\nNa Sm Si Se\n3 2 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.658377 0.341622 -0.000000 Na\n0.341622 0.658377 -0.000000 Na\n0.836469 0.163530 0.500000 Sm\n0.163530 0.836469 0.500000 Sm\n0.565046 0.565046 0.330860 Si\n0.434954 0.434954 0.669139 Si\n0.210785 0.210785 0.239099 Se\n0.789215 0.789215 0.760901 Se\n0.592285 0.924302 0.272248 Se\n0.407714 0.075697 0.727752 Se\n0.075697 0.407714 0.727752 Se\n0.924302 0.592285 0.272248 Se\n",
"nsites": 13,
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"elements": [
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"density": 4.40429442360694,
"density_atomic": 0.038327575499468754,
"volume": 339.181381305483,
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"formula_full": "Na3 Sm2 Si2 Se6",
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{
"id": "jvasp-29434",
"created_at": "2022-09-04T14:37:53.702783Z",
"updated_at": "2022-09-04T14:37:53.702809Z",
"structure_string": "Cu3 Se2 Cl2 O6\n1.0\n5.319048 0.075549 1.535571\n1.616304 5.068091 1.535571\n-0.021577 -0.016002 7.616257\nCu Se Cl O\n3 2 2 6\ndirect\n0.593942 0.593942 0.156312 Cu\n0.000000 0.000000 0.000000 Cu\n0.406057 0.406058 0.843689 Cu\n0.166018 0.166019 0.265122 Se\n0.833981 0.833982 0.734879 Se\n0.294526 0.294527 0.623945 Cl\n0.705473 0.705473 0.376055 Cl\n0.725948 0.107304 0.852557 O\n0.274051 0.892696 0.147444 O\n0.354871 0.354871 0.131963 O\n0.645128 0.645129 0.868037 O\n0.892696 0.274052 0.147443 O\n0.107303 0.725948 0.852557 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.182651932857679,
"density_atomic": 0.06352587765810433,
"volume": 204.64101369784888,
"volume_molar": 9.479822998134878,
"formula_full": "Cu3 Se2 Cl2 O6",
"formula_reduced": "Cu3Se2(ClO3)2",
"formula_anonymous": "A2B2C3D6",
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"spacegroup": 12
},
{
"id": "jvasp-111737",
"created_at": "2022-09-04T14:38:54.032005Z",
"updated_at": "2022-09-04T14:38:54.032032Z",
"structure_string": "Na3 Eu2 Ge2 Se6\n1.0\n7.254895 0.039341 1.153411\n-3.854690 6.146254 1.153411\n0.090785 0.165155 7.630795\nNa Eu Ge Se\n3 2 2 6\ndirect\n0.666072 0.333928 -0.000000 Na\n0.333928 0.666071 -0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.833382 0.166618 0.500000 Eu\n0.166618 0.833382 0.500000 Eu\n0.559140 0.559139 0.320729 Ge\n0.440860 0.440861 0.679271 Ge\n0.219144 0.219144 0.253420 Se\n0.780856 0.780856 0.746580 Se\n0.582653 0.940722 0.261584 Se\n0.417347 0.059278 0.738416 Se\n0.059277 0.417347 0.738416 Se\n0.940723 0.582653 0.261584 Se\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.863703011169314,
"density_atomic": 0.03838637291362678,
"volume": 338.661848287967,
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"formula_full": "Na3 Eu2 Ge2 Se6",
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{
"id": "jvasp-34370",
"created_at": "2022-09-04T14:37:19.949736Z",
"updated_at": "2022-09-04T14:37:19.949764Z",
"structure_string": "K3 Sb2 N2 O6 F7\n1.0\n5.211260 0.000000 -1.974173\n-0.098486 7.141436 -0.259974\n0.057708 0.010679 8.017548\nK Sb N O F\n3 2 2 6 7\ndirect\n0.782853 0.258348 0.565707 K\n0.217146 0.741653 0.434294 K\n0.500000 0.500000 0.000000 K\n0.098043 0.249375 0.196087 Sb\n0.901956 0.750626 0.803914 Sb\n0.410923 0.075311 0.821848 N\n0.589076 0.924690 0.178153 N\n0.608085 0.100444 0.216170 O\n0.381687 0.839200 0.157879 O\n0.618313 0.160801 0.842123 O\n0.223810 0.160801 0.842122 O\n0.776190 0.839200 0.157879 O\n0.391914 0.899557 0.783831 O\n0.088772 0.575474 0.696590 F\n0.392182 0.424526 0.303411 F\n0.607818 0.575474 0.696590 F\n0.781530 0.868085 0.563061 F\n0.911228 0.424526 0.303411 F\n0.218470 0.131916 0.436940 F\n-0.000000 0.500000 0.000000 F\n",
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],
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"density_atomic": 0.06684263240418928,
"volume": 299.2102387449739,
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{
"id": "jvasp-46779",
"created_at": "2022-09-04T14:38:08.937650Z",
"updated_at": "2022-09-04T14:38:08.937682Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n5.194369 -0.014040 0.001589\n-0.151051 5.193202 0.009547\n-0.080167 -0.092207 6.360960\nLi Co Si O\n3 2 2 8\ndirect\n0.826514 0.173181 0.494747 Li\n0.316020 0.316001 0.736714 Li\n0.173097 0.826422 0.494739 Li\n0.813096 0.191821 0.004923 Co\n0.191728 0.813018 0.004984 Co\n0.685997 0.686085 0.740606 Si\n0.329316 0.329241 0.259473 Si\n0.820697 0.820849 0.959436 O\n0.715693 0.366698 0.757616 O\n0.813297 0.813484 0.540623 O\n0.638981 0.274724 0.245390 O\n0.366512 0.715495 0.757635 O\n0.204638 0.204478 0.467177 O\n0.274494 0.638783 0.245403 O\n0.196506 0.196343 0.033460 O\n",
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],
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"formula_full": "Li3 Co2 Si2 O8",
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"spacegroup": 8
},
{
"id": "jvasp-48242",
"created_at": "2022-09-04T14:35:53.461146Z",
"updated_at": "2022-09-04T14:35:53.461167Z",
"structure_string": "Li3 Ti2 Ni2 O8\n1.0\n5.850250 0.008075 0.004547\n-0.008048 5.816963 -0.008610\n-2.896699 -2.906344 4.211739\nLi Ti Ni O\n3 2 2 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000001 0.000000 Ti\n0.500000 0.000001 0.500000 Ni\n0.500000 0.500001 0.500000 Ni\n0.750872 0.763014 0.525821 O\n0.709986 0.233639 0.467408 O\n0.249850 0.224592 0.993500 O\n0.249755 0.768842 0.993331 O\n0.750245 0.231159 0.006670 O\n0.750150 0.775410 0.006501 O\n0.290014 0.766362 0.532593 O\n0.249128 0.236987 0.474180 O\n",
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"formula_full": "Li3 Ti2 Ni2 O8",
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{
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"created_at": "2022-09-04T14:38:04.117107Z",
"updated_at": "2022-09-04T14:38:04.117132Z",
"structure_string": "Li3 Fe2 Ni2 O8\n1.0\n5.588299 0.007087 0.014548\n-0.007050 5.733389 -0.041048\n-2.774511 -2.840199 4.184370\nLi Fe Ni O\n3 2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 -0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.709348 0.226040 0.452140 O\n0.255917 0.779120 0.006689 O\n0.243703 0.231296 0.462600 O\n0.744079 0.772421 0.993288 O\n0.255921 0.227580 0.006712 O\n0.756298 0.768704 0.537400 O\n0.744083 0.220880 -0.006689 O\n0.290653 0.773961 0.547860 O\n",
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"density_atomic": 0.11223514055487248,
"volume": 133.64798160221847,
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"formula_full": "Li3 Fe2 Ni2 O8",
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{
"id": "jvasp-48339",
"created_at": "2022-09-04T14:35:53.455137Z",
"updated_at": "2022-09-04T14:35:53.455163Z",
"structure_string": "Li3 Co2 Ge2 O8\n1.0\n5.062238 -0.000327 -0.031762\n0.011711 5.436881 0.010284\n0.037128 0.038009 6.436293\nLi Co Ge O\n3 2 2 8\ndirect\n0.498967 0.168383 0.003070 Li\n0.001926 0.335750 0.253002 Li\n0.000084 0.830796 0.505664 Li\n0.993085 0.833776 0.991761 Co\n0.502722 0.161488 0.502401 Co\n0.994224 0.332096 0.754286 Ge\n0.497111 0.672645 0.253289 Ge\n0.646236 0.284634 0.750110 O\n0.615367 0.833735 0.474287 O\n0.606676 0.358021 0.260572 O\n0.622097 0.834155 0.033899 O\n0.141459 0.681720 0.244528 O\n0.110260 0.175886 0.986528 O\n0.080297 0.647528 0.756103 O\n0.119217 0.185559 0.523261 O\n",
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"density": 3.861623241243272,
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"formula_full": "Li3 Co2 Ge2 O8",
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{
"id": "jvasp-42641",
"created_at": "2022-09-04T14:35:50.685772Z",
"updated_at": "2022-09-04T14:35:50.685801Z",
"structure_string": "Li3 V2 Cr2 O8\n1.0\n5.828861 -0.001456 -0.035418\n-2.876616 5.100297 0.046160\n-2.940012 -1.682580 4.744516\nLi V Cr O\n3 2 2 8\ndirect\n0.500000 -0.000000 -0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n-0.000000 0.500000 -0.000000 V\n0.500000 0.500000 0.500000 V\n0.499999 0.500000 -0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.515675 0.736024 0.759920 O\n0.483982 0.722905 0.238988 O\n0.976206 0.736115 0.220335 O\n0.989070 0.746384 0.757398 O\n0.010929 0.253616 0.242602 O\n0.023794 0.263885 0.779666 O\n0.516018 0.277095 0.761012 O\n0.484325 0.263976 0.240081 O\n",
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],
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}
]
}