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{
"id": "jvasp-62513",
"created_at": "2022-09-04T14:35:48.193379Z",
"updated_at": "2022-09-04T14:35:48.193414Z",
"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n0.000000 4.039934 0.074966\n6.189252 0.000000 0.000000\n0.000000 -0.353904 -9.049563\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718728 0.647319 0.126651 H\n0.281272 0.147319 0.873348 H\n0.364206 0.793168 0.049680 H\n0.635794 0.293168 0.950319 H\n0.718666 0.939146 0.126586 H\n0.281334 0.439146 0.873413 H\n0.138984 0.793270 0.584827 Au\n0.861016 0.293270 0.415172 Au\n0.323082 0.793292 0.393976 C\n0.676918 0.293293 0.606023 C\n0.565659 0.793225 0.136823 C\n0.434340 0.293225 0.863177 C\n0.430302 0.793275 0.277389 N\n0.569698 0.293275 0.722610 N\n0.920712 0.793212 0.812966 Cl\n0.079288 0.293212 0.187034 Cl\n",
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{
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"updated_at": "2022-09-04T14:38:45.238385Z",
"structure_string": "Sr4 Fe4 O11\n1.0\n6.656920 -0.042893 0.000000\n-2.298982 6.247488 0.000000\n-0.000000 -0.000000 5.450223\nSr Fe O\n4 4 11\ndirect\n0.258488 0.741512 -0.000000 Sr\n0.741512 0.258489 -0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.746133 0.746133 -0.000000 Fe\n0.253868 0.253868 -0.000000 Fe\n0.500000 0.500000 -0.000000 O\n0.350465 0.107797 0.241270 O\n0.649536 0.892204 0.241270 O\n0.107797 0.350465 0.758729 O\n0.892204 0.649536 0.241270 O\n0.649536 0.892204 0.758729 O\n0.350465 0.107797 0.758729 O\n0.733180 0.266821 0.500000 O\n0.107797 0.350465 0.241270 O\n0.892204 0.649536 0.758729 O\n0.266820 0.733180 0.500000 O\n",
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"volume": 226.1320281852061,
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"formula_full": "Sr4 Fe4 O11",
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{
"id": "jvasp-55320",
"created_at": "2022-09-04T14:36:51.936999Z",
"updated_at": "2022-09-04T14:36:51.937023Z",
"structure_string": "Ca2 Fe2 Si4 O12\n1.0\n5.114136 -0.137438 1.070761\n1.258324 6.546833 0.619812\n-0.183744 0.182021 6.690417\nCa Fe Si O\n2 2 4 12\ndirect\n0.750001 0.303227 0.696772 Ca\n0.250000 0.696772 0.303228 Ca\n0.750000 0.918229 0.081771 Fe\n0.250001 0.081771 0.918230 Fe\n0.268240 0.192788 0.385828 Si\n0.768240 0.385828 0.192788 Si\n0.731761 0.807211 0.614172 Si\n0.231761 0.614171 0.807212 Si\n-0.014338 0.624947 0.672269 O\n0.014339 0.375052 0.327732 O\n0.828933 0.886565 0.382224 O\n0.671067 0.617775 0.113434 O\n0.846388 0.217208 0.027503 O\n0.328934 0.382224 0.886566 O\n0.514339 0.327731 0.375052 O\n0.153613 0.782791 0.972497 O\n0.346388 0.027503 0.217208 O\n0.653613 0.972496 0.782792 O\n0.171068 0.113434 0.617776 O\n0.485662 0.672268 0.624948 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Ca-Fe-O-Si",
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"density_atomic": 0.08844331786999425,
"volume": 226.13353367632206,
"volume_molar": 6.809039851775059,
"formula_full": "Ca2 Fe2 Si4 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 15
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{
"id": "jvasp-55541",
"created_at": "2022-09-04T14:37:02.116492Z",
"updated_at": "2022-09-04T14:37:02.116527Z",
"structure_string": "Ti4 Cd4 O12\n1.0\n5.367898 0.000000 0.000000\n0.000000 5.484166 0.000000\n0.000000 0.000000 7.681656\nTi Cd O\n4 4 12\ndirect\n0.755186 0.663090 0.250677 Ti\n0.244814 0.163090 0.749323 Ti\n0.244814 0.163090 0.250677 Ti\n0.755186 0.663090 0.749323 Ti\n0.261917 0.692709 0.500000 Cd\n0.738084 0.192708 0.500000 Cd\n0.752506 0.114348 0.000000 Cd\n0.247494 0.614348 0.000000 Cd\n0.841784 0.613774 0.500000 O\n0.158217 0.113774 0.500000 O\n0.447667 0.440348 0.298362 O\n0.552334 0.940348 0.701639 O\n0.552334 0.940348 0.298362 O\n0.949808 0.344896 0.203212 O\n0.050192 0.844897 0.203212 O\n0.949808 0.344896 0.796789 O\n0.338851 0.172604 0.000000 O\n0.050192 0.844897 0.796789 O\n0.447667 0.440348 0.701639 O\n0.661149 0.672604 0.000000 O\n",
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"density_atomic": 0.08844235417275861,
"volume": 226.13599770233455,
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"formula_full": "Ti4 Cd4 O12",
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{
"id": "jvasp-66680",
"created_at": "2022-09-04T14:35:51.497034Z",
"updated_at": "2022-09-04T14:35:51.497059Z",
"structure_string": "Ba4 V1 Pd1\n1.0\n0.000000 4.836019 4.836019\n4.836019 -0.000000 4.836019\n4.836019 4.836019 0.000000\nBa V Pd\n4 1 1\ndirect\n0.126079 0.624641 0.624641 Ba\n0.624641 0.624641 0.624641 Ba\n0.624641 0.126079 0.624641 Ba\n0.624641 0.624641 0.126079 Ba\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Pd\n",
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],
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"volume": 226.2007242286188,
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"formula_full": "Ba4 V1 Pd1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-112347",
"created_at": "2022-09-04T14:38:26.419623Z",
"updated_at": "2022-09-04T14:38:26.419655Z",
"structure_string": "Sr3 Pr1 Mn4 O12\n1.0\n6.268074 -0.000000 -2.216099\n-3.134037 5.428311 -2.216099\n-0.000000 -0.000000 6.648296\nSr Pr Mn O\n3 1 4 12\ndirect\n0.499999 0.500000 -0.000000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Mn\n0.499999 0.500000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.245752 0.245752 0.491504 O\n0.754247 0.754247 0.508496 O\n0.754247 0.000000 0.245752 O\n0.245752 0.491504 0.245752 O\n0.245752 0.000000 0.754248 O\n-0.000000 0.754247 0.245752 O\n0.508495 0.754247 0.754247 O\n-0.000000 0.245752 0.754248 O\n0.245752 0.754247 -0.000000 O\n0.491504 0.245752 0.245752 O\n0.754247 0.508496 0.754247 O\n0.754247 0.245752 -0.000000 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.08841395375075949,
"volume": 226.2086373422498,
"volume_molar": 6.8113012760141025,
"formula_full": "Sr3 Pr1 Mn4 O12",
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"formula_anonymous": "AB3C4D12",
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"spacegroup": 229
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{
"id": "jvasp-64356",
"created_at": "2022-09-04T14:36:13.691519Z",
"updated_at": "2022-09-04T14:36:13.691553Z",
"structure_string": "Ba4 Mn1 Ni1\n1.0\n-0.000000 4.836123 4.836123\n4.836123 -0.000000 4.836123\n4.836123 4.836123 -0.000000\nBa Mn Ni\n4 1 1\ndirect\n0.124545 0.625151 0.625151 Ba\n0.625151 0.625151 0.625151 Ba\n0.625151 0.124545 0.625151 Ba\n0.625151 0.625151 0.124545 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Ni\n",
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"formula_full": "Ba4 Mn1 Ni1",
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"spacegroup": 216
},
{
"id": "jvasp-91894",
"created_at": "2022-09-04T14:35:58.109909Z",
"updated_at": "2022-09-04T14:35:58.109925Z",
"structure_string": "Rb1 Mg7\n1.0\n7.023895 -0.000000 0.000000\n-3.511948 6.082871 -0.000000\n0.000000 -0.000000 5.294681\nRb Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 Rb\n0.174511 0.837255 0.250000 Mg\n0.662745 0.325488 0.250000 Mg\n0.662745 0.837255 0.250000 Mg\n0.352148 0.147852 0.750000 Mg\n0.352148 0.704296 0.750000 Mg\n0.795704 0.147852 0.750000 Mg\n0.833333 0.666667 0.750000 Mg\n",
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"elements": [
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"density": 1.8762395568069363,
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"volume": 226.21761351981817,
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{
"id": "jvasp-66407",
"created_at": "2022-09-04T14:35:46.302707Z",
"updated_at": "2022-09-04T14:35:46.302732Z",
"structure_string": "Ba4 Fe1 Si1\n1.0\n-0.000000 4.836247 4.836247\n4.836247 0.000000 4.836247\n4.836247 4.836247 0.000000\nBa Fe Si\n4 1 1\ndirect\n0.124108 0.625298 0.625298 Ba\n0.625298 0.625298 0.625298 Ba\n0.625298 0.124108 0.625298 Ba\n0.625298 0.625298 0.124108 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Si\n",
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"formula_full": "Ba4 Fe1 Si1",
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{
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"created_at": "2022-09-04T14:36:16.584042Z",
"updated_at": "2022-09-04T14:36:16.584077Z",
"structure_string": "Ba4 Ta1 Nb1\n1.0\n-0.000000 4.836299 4.836299\n4.836299 0.000000 4.836299\n4.836299 4.836299 -0.000000\nBa Ta Nb\n4 1 1\ndirect\n0.124633 0.625122 0.625122 Ba\n0.625122 0.625122 0.625122 Ba\n0.625122 0.124633 0.625122 Ba\n0.625122 0.625122 0.124633 Ba\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Nb\n",
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],
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{
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"created_at": "2022-09-04T14:36:02.822756Z",
"updated_at": "2022-09-04T14:36:02.822784Z",
"structure_string": "Ba4 Ti1 W1\n1.0\n-0.000000 4.836362 4.836362\n4.836362 -0.000000 4.836362\n4.836362 4.836362 -0.000000\nBa Ti W\n4 1 1\ndirect\n0.123317 0.625561 0.625561 Ba\n0.625561 0.625561 0.625561 Ba\n0.625561 0.123317 0.625561 Ba\n0.625561 0.625561 0.123317 Ba\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 W\n",
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{
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"created_at": "2022-09-04T14:36:34.476281Z",
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"structure_string": "Li2 Dy6\n1.0\n6.919726 0.000000 0.000000\n-3.459863 5.992658 0.000000\n-0.000000 -0.000000 5.456750\nLi Dy\n2 6\ndirect\n0.666667 0.333333 0.250000 Li\n0.333334 0.666667 0.750000 Li\n0.831511 0.168490 0.750000 Dy\n0.336981 0.168490 0.750000 Dy\n0.831511 0.663020 0.750000 Dy\n0.168490 0.831510 0.250000 Dy\n0.663020 0.831510 0.250000 Dy\n0.168490 0.336981 0.250000 Dy\n",
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"volume": 226.27806094756764,
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"formula_full": "Li2 Dy6",
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"spacegroup": 194
}
]
}