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{
"id": "jvasp-98175",
"created_at": "2022-09-04T14:35:50.653931Z",
"updated_at": "2022-09-04T14:35:50.653951Z",
"structure_string": "Ca2 Ni2 P4 O14\n1.0\n6.415412 0.001241 0.250216\n0.701924 5.949435 2.606828\n-0.030286 0.016003 6.506179\nCa Ni P O\n2 2 4 14\ndirect\n0.127343 0.738717 0.801606 Ca\n0.872656 0.261282 0.198396 Ca\n0.354331 0.898974 0.220189 Ni\n0.645668 0.101025 0.779813 Ni\n0.375469 0.362435 0.324215 P\n0.624530 0.637563 0.675787 P\n0.859757 0.766230 0.254791 P\n0.140242 0.233769 0.745211 P\n0.730494 0.796708 0.745224 O\n0.269504 0.203290 0.254778 O\n0.326419 0.049695 0.864525 O\n0.774220 0.598535 0.484677 O\n0.938843 0.618303 0.134772 O\n0.621247 0.397253 0.853530 O\n0.378751 0.602746 0.146471 O\n0.409098 0.744424 0.562006 O\n0.590901 0.255575 0.437995 O\n0.031162 0.886612 0.304539 O\n0.968836 0.113387 0.695463 O\n0.225779 0.401464 0.515324 O\n0.061156 0.381696 0.865230 O\n0.673580 0.950304 0.135477 O\n",
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{
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"created_at": "2022-09-04T14:38:16.794094Z",
"updated_at": "2022-09-04T14:38:16.794116Z",
"structure_string": "V2 Ag4 P2 O12\n1.0\n5.643827 0.000000 -2.828046\n-0.025991 6.343741 -0.051869\n-0.045918 -0.044641 6.953976\nV Ag P O\n2 4 2 12\ndirect\n0.616344 0.087519 0.232688 V\n0.383656 0.912481 0.767312 V\n0.362609 0.615118 0.231724 Ag\n0.869116 0.615118 0.231724 Ag\n0.637391 0.384882 0.768276 Ag\n0.130885 0.384882 0.768276 Ag\n0.847445 0.850529 0.694889 P\n0.152555 0.149471 0.305111 P\n0.492248 0.207515 0.984497 O\n0.704126 0.286878 0.408252 O\n0.903276 0.635368 0.806553 O\n0.919966 0.020539 0.235587 O\n0.277611 0.177561 0.555222 O\n0.096725 0.364632 0.193447 O\n0.295874 0.713122 0.591748 O\n0.315623 0.020539 0.235587 O\n0.080035 0.979461 0.764413 O\n0.507752 0.792485 0.015503 O\n0.684378 0.979461 0.764413 O\n0.722389 0.822440 0.444778 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.08060196624357,
"volume": 248.13290459394338,
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"formula_full": "V2 Ag4 P2 O12",
"formula_reduced": "VAg2PO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 12
},
{
"id": "jvasp-101971",
"created_at": "2022-09-04T14:36:59.017320Z",
"updated_at": "2022-09-04T14:36:59.017335Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n5.878644 0.000490 3.238969\n2.678568 6.062462 2.092291\n0.003532 -0.160203 6.948355\nSn H C Cl\n2 8 4 4\ndirect\n0.226090 0.749900 0.249938 Sn\n0.773892 0.249879 0.749924 Sn\n0.718534 0.649656 0.552031 H\n0.920215 0.850157 0.948014 H\n0.079781 0.149611 0.051828 H\n0.281461 0.350113 0.447813 H\n0.079251 0.552254 0.649787 H\n0.718467 0.052452 0.149832 H\n0.281527 0.947307 0.850021 H\n0.920745 0.447507 0.350067 H\n0.887934 0.496788 0.502939 C\n0.112058 0.502981 0.496910 C\n0.887800 0.003032 -0.003038 C\n0.112196 -0.003264 0.002886 C\n0.697385 0.057109 0.557209 Cl\n0.311882 0.442658 0.942636 Cl\n0.688104 0.557109 0.057214 Cl\n0.302616 0.942660 0.442640 Cl\n",
"nsites": 18,
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"elements": [
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"C",
"Cl"
],
"chemical_system": "C-Cl-H-Sn",
"density": 2.9133194170733847,
"density_atomic": 0.07254117971084209,
"volume": 248.13492242268703,
"volume_molar": 8.301685723895009,
"formula_full": "Sn2 H8 C4 Cl4",
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"spacegroup": 74
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{
"id": "jvasp-64683",
"created_at": "2022-09-04T14:35:53.406278Z",
"updated_at": "2022-09-04T14:35:53.406305Z",
"structure_string": "Ba4 Mg1 P1\n1.0\n-0.000000 4.987623 4.987623\n4.987623 0.000000 4.987623\n4.987623 4.987623 0.000000\nBa Mg P\n4 1 1\ndirect\n0.119746 0.626751 0.626751 Ba\n0.626751 0.626751 0.626751 Ba\n0.626751 0.119746 0.626751 Ba\n0.626751 0.626751 0.119746 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 P\n",
"nsites": 6,
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"elements": [
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"volume": 248.14804191180156,
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"formula_full": "Ba4 Mg1 P1",
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{
"id": "jvasp-48204",
"created_at": "2022-09-04T14:37:51.417610Z",
"updated_at": "2022-09-04T14:37:51.417637Z",
"structure_string": "Li2 Mn2 C4 O12\n1.0\n5.354593 0.007006 -0.237159\n2.669880 6.001510 -0.120894\n2.054511 0.005120 7.635646\nLi Mn C O\n2 2 4 12\ndirect\n0.518278 -0.055352 0.683437 Li\n0.214417 0.552821 0.183408 Li\n0.613283 0.515159 0.500211 Mn\n0.879634 0.982291 0.000247 Mn\n0.350736 0.594939 0.790077 C\n0.918331 0.107775 0.700860 C\n0.696979 0.902496 0.290123 C\n0.777890 0.389519 0.200861 C\n0.923477 0.455865 0.276281 O\n0.526533 0.426979 0.299452 O\n0.955696 0.884224 0.241296 O\n0.591008 0.862976 0.441444 O\n0.905285 0.197049 0.555434 O\n0.704437 0.070471 0.799609 O\n0.591254 0.613105 0.741287 O\n0.274245 0.537978 0.660838 O\n0.563431 0.959593 0.160924 O\n0.205255 0.634439 0.941408 O\n0.130383 0.041446 0.776169 O\n0.854401 0.300099 0.055470 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O",
"density": 2.4343290402489566,
"density_atomic": 0.08059442780110376,
"volume": 248.15611383652126,
"volume_molar": 7.472155239890573,
"formula_full": "Li2 Mn2 C4 O12",
"formula_reduced": "LiMn(CO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 9
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{
"id": "jvasp-44474",
"created_at": "2022-09-04T14:36:56.333353Z",
"updated_at": "2022-09-04T14:36:56.333371Z",
"structure_string": "Li4 Ni4 Bi2 O12\n1.0\n5.345840 0.038443 0.000000\n2.692600 4.679543 0.000000\n0.000000 0.000000 9.961409\nLi Ni Bi O\n4 4 2 12\ndirect\n0.500000 0.151127 0.750000 Li\n0.500000 0.348872 0.250000 Li\n0.500000 0.651127 0.750000 Li\n0.500000 0.848872 0.250000 Li\n0.328074 0.335963 0.000000 Ni\n0.328074 0.835963 0.500000 Ni\n0.671927 0.164036 0.500000 Ni\n0.671927 0.664036 0.000000 Ni\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.623747 0.344230 0.888799 O\n0.623746 0.032024 0.111201 O\n0.376254 0.655769 0.111201 O\n0.376254 0.467975 0.611201 O\n0.376254 0.155769 0.388799 O\n0.000000 0.136038 0.599969 O\n0.376254 0.967975 0.888799 O\n0.000000 0.636038 0.900031 O\n0.000000 0.363961 0.099969 O\n0.623747 0.532023 0.388799 O\n0.000000 0.863961 0.400031 O\n0.623747 0.844230 0.611201 O\n",
"nsites": 22,
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"elements": [
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"O"
],
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"density": 5.838089317929019,
"density_atomic": 0.08865092328630433,
"volume": 248.164364052357,
"volume_molar": 6.793094236087172,
"formula_full": "Li4 Ni4 Bi2 O12",
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"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-57078",
"created_at": "2022-09-04T14:37:49.298353Z",
"updated_at": "2022-09-04T14:37:49.298374Z",
"structure_string": "Na6 Cr2 F12\n1.0\n0.000000 5.472096 -0.007870\n5.738098 0.000000 0.000000\n0.000000 -5.407881 -7.896032\nNa Cr F\n6 2 12\ndirect\n0.726299 0.562308 0.745516 Na\n0.273702 0.062308 0.754484 Na\n0.273702 0.437692 0.254484 Na\n0.726299 0.937693 0.245516 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n-0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.893441 0.555118 0.273034 F\n0.106560 0.055118 0.226966 F\n0.341096 0.177655 0.054204 F\n0.658905 0.677655 0.445796 F\n0.658905 0.822346 0.945796 F\n0.238783 0.720502 0.071732 F\n0.761217 0.279498 0.928267 F\n0.238783 0.779499 0.571732 F\n0.893441 0.944883 0.773034 F\n0.761217 0.220502 0.428267 F\n0.341095 0.322346 0.554204 F\n0.106560 0.444883 0.726966 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.144178343977166,
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"volume": 248.17506327056233,
"volume_molar": 7.472725820686161,
"formula_full": "Na6 Cr2 F12",
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"spacegroup": 14
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{
"id": "jvasp-57783",
"created_at": "2022-09-04T14:37:27.892081Z",
"updated_at": "2022-09-04T14:37:27.892103Z",
"structure_string": "K4 Co2 S4\n1.0\n5.892512 0.000457 -0.000283\n-0.000522 6.708022 -0.000387\n-2.945250 -3.353470 6.279591\nK Co S\n4 2 4\ndirect\n0.146759 0.483746 0.293561 K\n0.353228 0.190203 0.706412 K\n0.853241 0.516254 0.706439 K\n0.646772 0.809797 0.293588 K\n0.250006 0.000000 -0.000000 Co\n0.749994 0.000000 0.000001 Co\n0.600746 0.286245 0.201519 S\n0.100738 0.915231 0.201506 S\n0.899262 0.084769 0.798494 S\n0.399254 0.713756 0.798481 S\n",
"nsites": 10,
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],
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"volume": 248.20078532881908,
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"formula_full": "K4 Co2 S4",
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{
"id": "jvasp-64807",
"created_at": "2022-09-04T14:35:59.362417Z",
"updated_at": "2022-09-04T14:35:59.362443Z",
"structure_string": "Ba4 Sb1 Br1\n1.0\n-0.000000 4.988039 4.988039\n4.988039 0.000000 4.988039\n4.988039 4.988039 0.000000\nBa Sb Br\n4 1 1\ndirect\n0.121853 0.626049 0.626049 Ba\n0.626049 0.626049 0.626049 Ba\n0.626049 0.121853 0.626049 Ba\n0.626049 0.626049 0.121853 Ba\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Br\n",
"nsites": 6,
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{
"id": "jvasp-33814",
"created_at": "2022-09-04T14:38:03.968793Z",
"updated_at": "2022-09-04T14:38:03.968814Z",
"structure_string": "Ho2 Cl6\n1.0\n8.949740 0.000001 -0.000000\n-4.474868 7.750700 0.000000\n-0.000000 -0.000000 3.578257\nHo Cl\n2 6\ndirect\n0.333333 0.666667 0.750001 Ho\n0.666667 0.333333 0.249998 Ho\n0.207197 0.414394 0.249998 Cl\n0.585605 0.792803 0.249998 Cl\n0.207198 0.792803 0.249998 Cl\n0.792803 0.585606 0.750001 Cl\n0.414394 0.207197 0.750001 Cl\n0.792804 0.207197 0.750001 Cl\n",
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"volume": 248.212074115735,
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},
{
"id": "jvasp-12384",
"created_at": "2022-09-04T14:38:06.285486Z",
"updated_at": "2022-09-04T14:38:06.285510Z",
"structure_string": "Rb4 Pb2 O6\n1.0\n6.117326 0.000000 0.000000\n0.000000 6.162082 -2.417757\n0.000000 -0.086343 6.618864\nRb Pb O\n4 2 6\ndirect\n0.267295 0.481573 0.807041 Rb\n0.767296 0.192959 0.518426 Rb\n0.767296 0.518427 0.192958 Rb\n0.267295 0.807042 0.481572 Rb\n0.741318 0.904442 0.904441 Pb\n0.241318 0.095558 0.095558 Pb\n0.659641 0.634280 0.634280 O\n0.159641 0.365720 0.365719 O\n0.002226 0.845319 0.107496 O\n0.502226 0.154681 0.892503 O\n0.002226 0.107497 0.845319 O\n0.502226 0.892503 0.154680 O\n",
"nsites": 12,
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],
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"volume": 248.22412158866013,
"volume_molar": 12.457005001952217,
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"spacegroup": 36
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{
"id": "jvasp-38263",
"created_at": "2022-09-04T14:37:41.075949Z",
"updated_at": "2022-09-04T14:37:41.075967Z",
"structure_string": "Rb3 Dy1\n1.0\n6.284677 -0.000000 0.000000\n0.000000 6.284677 0.000000\n-0.000000 0.000000 6.284677\nRb Dy\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Dy\n",
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}
]
}