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{
"id": "jvasp-110339",
"created_at": "2022-09-04T14:38:38.741830Z",
"updated_at": "2022-09-04T14:38:38.741847Z",
"structure_string": "Li2 Cu1 Sb1 Cl6\n1.0\n6.237082 0.000000 3.600981\n2.079027 5.880377 3.600981\n0.000000 0.000000 7.201962\nLi Cu Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.740531 0.259469 0.259469 Cl\n0.259469 0.259469 0.740530 Cl\n0.259469 0.740531 0.740530 Cl\n0.259469 0.740531 0.259469 Cl\n0.740531 0.259469 0.740530 Cl\n0.740531 0.740531 0.259469 Cl\n",
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{
"id": "jvasp-55441",
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"structure_string": "Na2 Mn2 Si4 O12\n1.0\n5.281831 -0.203971 1.148768\n1.378173 6.286364 0.582211\n-0.138286 0.117998 6.459385\nNa Mn Si O\n2 2 4 12\ndirect\n0.749999 0.297654 0.702346 Na\n0.249999 0.702346 0.297653 Na\n0.749999 0.906845 0.093155 Mn\n0.249999 0.093155 0.906845 Mn\n0.746463 0.794863 0.616797 Si\n0.246463 0.616797 0.794863 Si\n0.753536 0.383203 0.205137 Si\n0.253536 0.205137 0.383202 Si\n0.336594 0.040648 0.194882 O\n0.163405 0.805117 0.959352 O\n0.481347 0.348614 0.365015 O\n0.696443 0.622681 0.100161 O\n0.803555 0.899839 0.377319 O\n0.303555 0.377319 0.899839 O\n0.196443 0.100161 0.622681 O\n0.981347 0.365015 0.348614 O\n0.518651 0.651386 0.634985 O\n0.018651 0.634985 0.651386 O\n0.836594 0.194882 0.040648 O\n0.663405 0.959352 0.805117 O\n",
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"elements": [
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],
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"density": 3.5194006544125904,
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"volume": 217.12906819551068,
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"formula_full": "Na2 Mn2 Si4 O12",
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},
{
"id": "jvasp-112414",
"created_at": "2022-09-04T14:38:40.060141Z",
"updated_at": "2022-09-04T14:38:40.060161Z",
"structure_string": "Li2 Fe2 Ge4 O12\n1.0\n6.320741 0.046383 0.946476\n0.450286 6.304852 0.946476\n-0.054772 -0.051376 5.145036\nLi Fe Ge O\n2 2 4 12\ndirect\n0.268852 0.731148 0.250001 Li\n0.731149 0.268851 0.750002 Li\n0.912276 0.087723 0.250001 Fe\n0.087724 0.912276 0.750001 Fe\n0.399098 0.203690 0.294455 Ge\n0.796310 0.600901 0.205547 Ge\n0.600903 0.796309 0.705547 Ge\n0.203691 0.399097 0.794456 Ge\n0.643283 0.120681 0.124562 O\n0.565105 0.707017 0.400403 O\n0.356718 0.879317 0.875441 O\n0.120682 0.643282 0.624562 O\n0.189529 0.027038 0.383665 O\n0.707018 0.565104 0.900404 O\n0.810472 0.972961 0.616337 O\n0.027039 0.189528 0.883666 O\n0.292983 0.434895 0.099599 O\n0.972962 0.810471 0.116337 O\n0.434895 0.292982 0.599600 O\n0.879318 0.356716 0.375440 O\n",
"nsites": 20,
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"elements": [
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"Ge",
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],
"chemical_system": "Fe-Ge-Li-O",
"density": 4.913009080083334,
"density_atomic": 0.09730513291233814,
"volume": 205.5390029426087,
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"formula_full": "Li2 Fe2 Ge4 O12",
"formula_reduced": "LiFe(GeO3)2",
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"spacegroup": 15
},
{
"id": "jvasp-110342",
"created_at": "2022-09-04T14:38:38.823779Z",
"updated_at": "2022-09-04T14:38:38.823805Z",
"structure_string": "K2 Na1 Sm1 Cl6\n1.0\n6.527051 0.000000 3.768395\n2.175683 6.153763 3.768395\n-0.000000 0.000000 7.536790\nK Na Sm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sm\n0.749778 0.250221 0.250221 Cl\n0.250221 0.250221 0.749778 Cl\n0.250221 0.749778 0.749778 Cl\n0.250221 0.749778 0.250221 Cl\n0.749778 0.250221 0.749778 Cl\n0.749778 0.749778 0.250221 Cl\n",
"nsites": 10,
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],
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"volume": 302.72214145049725,
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"formula_full": "K2 Na1 Sm1 Cl6",
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{
"id": "jvasp-106393",
"created_at": "2022-09-04T14:38:38.477900Z",
"updated_at": "2022-09-04T14:38:38.477922Z",
"structure_string": "Li1 Fe1 Si2 O6\n1.0\n5.385924 -0.015301 0.000000\n-2.715275 4.651418 0.000000\n0.000000 0.000000 5.589606\nLi Fe Si O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.500000 0.000000 Fe\n0.500000 0.000000 0.665260 Si\n-0.000000 0.500000 0.334741 Si\n0.153743 0.366405 0.167812 O\n0.633594 0.846257 0.832189 O\n0.241938 0.758062 0.500000 O\n0.758061 0.241939 0.500000 O\n0.366404 0.153743 0.832189 O\n0.846256 0.633596 0.167812 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Fe-Li-O-Si",
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"density_atomic": 0.07153095830168767,
"volume": 139.79960897244214,
"volume_molar": 8.418929234250056,
"formula_full": "Li1 Fe1 Si2 O6",
"formula_reduced": "LiFe(SiO3)2",
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"spacegroup": 21
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{
"id": "jvasp-110384",
"created_at": "2022-09-04T14:38:39.355958Z",
"updated_at": "2022-09-04T14:38:39.355984Z",
"structure_string": "Rb2 Li1 Ta1 I6\n1.0\n7.039604 -0.000000 4.064318\n2.346535 6.637002 4.064318\n-0.000000 0.000000 8.128635\nRb Li Ta I\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Ta\n0.753658 0.246341 0.246342 I\n0.246341 0.246341 0.753659 I\n0.246341 0.753658 0.753660 I\n0.246341 0.753658 0.246342 I\n0.753658 0.246341 0.753660 I\n0.753658 0.753658 0.246343 I\n",
"nsites": 10,
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"elements": [
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"density": 4.898089914790601,
"density_atomic": 0.026330687527163714,
"volume": 379.78499382834684,
"volume_molar": 22.87118691370036,
"formula_full": "Rb2 Li1 Ta1 I6",
"formula_reduced": "Rb2LiTaI6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-110367",
"created_at": "2022-09-04T14:38:38.829865Z",
"updated_at": "2022-09-04T14:38:38.829893Z",
"structure_string": "Rb2 Al1 Hg1 Cl6\n1.0\n6.361334 0.000000 3.672719\n2.120444 5.997524 3.672719\n-0.000000 -0.000000 7.345436\nRb Al Hg Cl\n2 1 1 6\ndirect\n0.749999 0.749999 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.499999 0.500000 0.500001 Hg\n0.774251 0.225748 0.225749 Cl\n0.225748 0.225748 0.774252 Cl\n0.225748 0.774251 0.774253 Cl\n0.225748 0.774251 0.225749 Cl\n0.774251 0.225748 0.774252 Cl\n0.774251 0.774251 0.225750 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Al-Cl-Hg-Rb",
"density": 3.6217004978733507,
"density_atomic": 0.03568307129227195,
"volume": 280.2449351428375,
"volume_molar": 16.876744467072385,
"formula_full": "Rb2 Al1 Hg1 Cl6",
"formula_reduced": "Rb2AlHgCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-110699",
"created_at": "2022-09-04T14:38:38.635170Z",
"updated_at": "2022-09-04T14:38:38.635194Z",
"structure_string": "Rb2 In1 Hg1 Br6\n1.0\n6.877788 -0.000000 3.970893\n2.292596 6.484441 3.970893\n-0.000000 -0.000000 7.941786\nRb In Hg Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.756230 0.243770 0.243770 Br\n0.243770 0.243770 0.756230 Br\n0.243771 0.756230 0.756230 Br\n0.243771 0.756230 0.243770 Br\n0.756230 0.243770 0.756230 Br\n0.756231 0.756230 0.243769 Br\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.02823322515018863,
"volume": 354.1926204606203,
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"formula_full": "Rb2 In1 Hg1 Br6",
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},
{
"id": "jvasp-38129",
"created_at": "2022-09-04T14:38:32.938896Z",
"updated_at": "2022-09-04T14:38:32.938924Z",
"structure_string": "Sr6 Sn2 N1 F1\n1.0\n-0.000000 5.207956 5.207956\n5.207956 0.000000 5.207956\n5.207956 5.207956 -0.000000\nSr Sn N F\n6 2 1 1\ndirect\n0.242398 0.757602 0.757602 Sr\n0.242398 0.757602 0.242398 Sr\n0.757602 0.242398 0.757602 Sr\n0.757602 0.757602 0.242398 Sr\n0.242398 0.242398 0.757602 Sr\n0.757602 0.242398 0.242398 Sr\n0.250000 0.250000 0.250000 Sn\n0.750001 0.750001 0.750001 Sn\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
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"elements": [
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"density": 4.679607311930933,
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"volume": 282.5087573428,
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"formula_full": "Sr6 Sn2 N1 F1",
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"spacegroup": 225
},
{
"id": "jvasp-110352",
"created_at": "2022-09-04T14:38:39.154758Z",
"updated_at": "2022-09-04T14:38:39.154780Z",
"structure_string": "K2 In1 Sb1 Cl6\n1.0\n6.783217 -0.000000 3.916292\n2.261073 6.395279 3.916292\n0.000000 0.000000 7.832585\nK In Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 In\n0.000000 0.000000 0.000000 Sb\n0.760012 0.239988 0.239988 Cl\n0.239988 0.239988 0.760011 Cl\n0.239988 0.760012 0.760011 Cl\n0.239988 0.760012 0.239988 Cl\n0.760012 0.239988 0.760011 Cl\n0.760012 0.760012 0.239988 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.5778945355414087,
"density_atomic": 0.02943063800862818,
"volume": 339.7819645319378,
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"formula_full": "K2 In1 Sb1 Cl6",
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{
"id": "jvasp-110378",
"created_at": "2022-09-04T14:38:38.417425Z",
"updated_at": "2022-09-04T14:38:38.417453Z",
"structure_string": "Rb2 Na1 Sc1 I6\n1.0\n7.246852 0.000000 4.183972\n2.415617 6.832397 4.183972\n0.000000 0.000000 8.367944\nRb Na Sc I\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 Na\n0.000000 0.000000 0.000000 Sc\n0.757926 0.242074 0.242073 I\n0.242074 0.242074 0.757926 I\n0.242074 0.757927 0.757926 I\n0.242074 0.757927 0.242073 I\n0.757926 0.242074 0.757926 I\n0.757926 0.757927 0.242073 I\n",
"nsites": 10,
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],
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"density_atomic": 0.02413563611893678,
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"formula_full": "Rb2 Na1 Sc1 I6",
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{
"id": "jvasp-110386",
"created_at": "2022-09-04T14:38:38.908769Z",
"updated_at": "2022-09-04T14:38:38.908779Z",
"structure_string": "Rb2 Na1 Y1 Br6\n1.0\n6.841645 0.000000 3.950025\n2.280548 6.450364 3.950025\n-0.000000 -0.000000 7.900050\nRb Na Y Br\n2 1 1 6\ndirect\n0.750000 0.749999 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Y\n0.752651 0.247348 0.247349 Br\n0.247348 0.247348 0.752652 Br\n0.247348 0.752651 0.752653 Br\n0.247348 0.752651 0.247349 Br\n0.752651 0.247348 0.752653 Br\n0.752652 0.752651 0.247349 Br\n",
"nsites": 10,
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],
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"volume": 348.63790136439246,
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"formula_full": "Rb2 Na1 Y1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
}
]
}