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{
"id": "jvasp-13333",
"created_at": "2022-09-04T14:36:49.869771Z",
"updated_at": "2022-09-04T14:36:49.869792Z",
"structure_string": "Nd5 Ag1 Se8\n1.0\n7.722022 0.053419 0.000000\n-2.523643 7.298199 -0.000000\n-2.599189 -3.675808 6.274164\nNd Ag Se\n5 1 8\ndirect\n0.113664 0.744534 0.871861 Nd\n0.255465 0.627326 0.369129 Nd\n0.372673 0.241803 0.628139 Nd\n0.625000 0.375000 0.250000 Nd\n0.758197 0.886336 0.130871 Nd\n0.875000 0.125000 0.750000 Ag\n0.989972 0.851642 0.500591 Se\n0.008037 0.361895 0.491585 Se\n0.483548 0.991963 0.853858 Se\n0.148358 0.148950 0.138330 Se\n0.370310 0.516452 0.008414 Se\n0.638105 0.629690 0.646142 Se\n0.510619 0.010028 0.361670 Se\n0.851050 0.489380 0.999408 Se\n",
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{
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"created_at": "2022-09-04T14:36:49.879103Z",
"updated_at": "2022-09-04T14:36:49.879136Z",
"structure_string": "Cr4 Cu2 Se8\n1.0\n6.361038 -0.000000 3.672547\n2.120346 5.997244 3.672547\n0.000000 0.000000 7.345095\nCr Cu Se\n4 2 8\ndirect\n0.500001 0.500000 0.500000 Cr\n0.500001 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.875001 0.874999 0.875000 Cu\n0.125000 0.125000 0.125000 Cu\n0.257679 0.257679 0.257679 Se\n0.742322 0.742321 0.273038 Se\n0.273038 0.742321 0.742321 Se\n0.742322 0.273037 0.742321 Se\n0.726963 0.257679 0.257679 Se\n0.257680 0.726962 0.257679 Se\n0.257679 0.257679 0.726962 Se\n0.742322 0.742321 0.742321 Se\n",
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"density_atomic": 0.04996327637821201,
"volume": 280.20580343896586,
"volume_molar": 12.053134214845318,
"formula_full": "Cr4 Cu2 Se8",
"formula_reduced": "Cr2CuSe4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-13360",
"created_at": "2022-09-04T14:37:01.455175Z",
"updated_at": "2022-09-04T14:37:01.455202Z",
"structure_string": "Li7 Sb1 O6\n1.0\n5.359125 0.007651 0.001208\n2.630644 4.755549 0.006616\n2.526923 1.582835 5.027687\nLi Sb O\n7 1 6\ndirect\n0.102355 0.740244 0.623675 Li\n0.477500 0.146997 0.616781 Li\n0.352797 0.348462 0.987758 Li\n0.612646 0.635651 0.060753 Li\n0.496409 0.899838 0.370356 Li\n0.914018 0.240101 0.352795 Li\n0.801501 0.500231 0.619272 Li\n0.004690 0.986335 0.005748 Sb\n0.091458 0.363919 0.790760 O\n0.233085 0.912704 0.241674 O\n0.628335 0.218957 0.232804 O\n0.385709 0.763498 0.766463 O\n0.783768 0.100482 0.741342 O\n0.886608 0.631582 0.232531 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Li-O-Sb",
"density": 3.4561576206539115,
"density_atomic": 0.10940332954570724,
"volume": 127.96685492237225,
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"formula_full": "Li7 Sb1 O6",
"formula_reduced": "Li7SbO6",
"formula_anonymous": "AB6C7",
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"spacegroup": 1
},
{
"id": "jvasp-12973",
"created_at": "2022-09-04T14:36:50.612581Z",
"updated_at": "2022-09-04T14:36:50.612595Z",
"structure_string": "Ba2 Pd4 S8\n1.0\n0.000000 6.773185 0.022068\n6.836409 0.000000 0.000000\n0.000000 -2.537291 -6.824455\nBa Pd S\n2 4 8\ndirect\n0.280748 0.250000 0.490881 Ba\n0.719251 0.750000 0.509119 Ba\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.480987 0.750000 0.986861 Pd\n0.519012 0.250000 0.013138 Pd\n0.369997 0.496555 0.147049 S\n0.630002 0.996555 0.852950 S\n0.630002 0.503445 0.852950 S\n0.369997 0.003445 0.147049 S\n0.027211 0.250000 0.786209 S\n0.972788 0.750000 0.213790 S\n0.207209 0.750000 0.495409 S\n0.792790 0.250000 0.504590 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.034220448851479,
"density_atomic": 0.04435733961342394,
"volume": 315.6185677953318,
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"formula_full": "Ba2 Pd4 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 11
},
{
"id": "jvasp-47641",
"created_at": "2022-09-04T14:36:57.620844Z",
"updated_at": "2022-09-04T14:36:57.620857Z",
"structure_string": "Na4 Sn4 O6\n1.0\n-3.881419 3.881419 3.881419\n3.881419 -3.881419 3.881419\n3.881419 3.881419 -3.881419\nNa Sn O\n4 4 6\ndirect\n0.500000 0.000000 0.438584 Na\n0.061416 0.061416 0.061416 Na\n0.438584 0.500000 0.000000 Na\n0.000000 0.438584 0.500000 Na\n0.963015 0.500000 0.000000 Sn\n0.500000 0.000000 0.963015 Sn\n0.536985 0.536985 0.536985 Sn\n0.000000 0.963015 0.500000 Sn\n0.549514 0.299514 0.250000 O\n0.950486 0.200486 0.750000 O\n0.750000 0.950486 0.200486 O\n0.299514 0.250000 0.549514 O\n0.250000 0.549514 0.299514 O\n0.200486 0.750000 0.950486 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.705405545034234,
"density_atomic": 0.0598544524190227,
"volume": 233.90072808602918,
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"formula_full": "Na4 Sn4 O6",
"formula_reduced": "Na2Sn2O3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 199
},
{
"id": "jvasp-13355",
"created_at": "2022-09-04T14:36:57.502609Z",
"updated_at": "2022-09-04T14:36:57.502628Z",
"structure_string": "Ca2 Nd4 Te8\n1.0\n8.273805 0.047128 -0.000000\n-2.713503 7.816328 -0.000000\n-2.780151 -3.931728 6.728325\nCa Nd Te\n2 4 8\ndirect\n0.625001 0.375000 0.250000 Ca\n0.875001 0.125000 0.750001 Ca\n0.125446 0.750000 0.875446 Nd\n0.250001 0.625446 0.375446 Nd\n0.374555 0.250000 0.624555 Nd\n0.750001 0.874555 0.124555 Nd\n0.002320 0.857057 0.503049 Te\n-0.000728 0.354009 0.496952 Te\n0.497681 0.000729 0.854738 Te\n0.142943 0.145991 0.145262 Te\n0.357058 0.502320 0.003048 Te\n0.645992 0.642943 0.645263 Te\n0.500730 0.997681 0.354738 Te\n0.854010 0.499272 0.996952 Te\n",
"nsites": 14,
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"elements": [
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"Nd",
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],
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"density": 6.390699934758754,
"density_atomic": 0.03211109228157879,
"volume": 435.98641482623736,
"volume_molar": 18.75408256808109,
"formula_full": "Ca2 Nd4 Te8",
"formula_reduced": "Ca(NdTe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.8350420695238094,
"spacegroup": 122
},
{
"id": "jvasp-13081",
"created_at": "2022-09-04T14:36:57.497591Z",
"updated_at": "2022-09-04T14:36:57.497608Z",
"structure_string": "Ba2 B4 S8\n1.0\n5.996967 0.030272 0.856709\n2.078413 5.784642 2.602206\n0.014889 -0.011308 8.573934\nBa B S\n2 4 8\ndirect\n0.966211 0.105403 0.692738 Ba\n0.466210 0.798140 0.307263 Ba\n0.556333 0.547651 0.960386 B\n0.056333 0.508037 0.039614 B\n0.872397 0.131537 0.266947 B\n0.372397 0.398484 0.733053 B\n0.740632 0.722365 0.969740 S\n0.046671 0.301709 0.273511 S\n0.425751 0.285660 0.567977 S\n0.925751 0.853636 0.432023 S\n0.674087 0.217325 0.094596 S\n0.174087 0.311921 0.905405 S\n0.546672 0.575219 0.726490 S\n0.240631 0.692105 0.030261 S\n",
"nsites": 14,
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],
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"density": 3.2118466869380473,
"density_atomic": 0.04714175042730337,
"volume": 296.97666872996587,
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"formula_full": "Ba2 B4 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 9
},
{
"id": "jvasp-22401",
"created_at": "2022-09-04T14:36:50.176253Z",
"updated_at": "2022-09-04T14:36:50.176274Z",
"structure_string": "Sr6 Mn2 N6\n1.0\n3.828586 -6.631307 0.000000\n3.828586 6.631307 -0.000000\n-0.000000 0.000000 5.251895\nSr Mn N\n6 2 6\ndirect\n0.639585 0.727626 0.750001 Sr\n0.911960 0.639585 0.250000 Sr\n0.727626 0.088041 0.250000 Sr\n0.272375 0.911960 0.750001 Sr\n0.088041 0.360416 0.750001 Sr\n0.360416 0.272375 0.250000 Sr\n0.333333 0.666668 0.250000 Mn\n0.666668 0.333333 0.750001 Mn\n0.881850 0.570622 0.750001 N\n0.311230 0.881850 0.250000 N\n0.570622 0.688771 0.250000 N\n0.429379 0.311230 0.750001 N\n0.688771 0.118151 0.750001 N\n0.118151 0.429379 0.250000 N\n",
"nsites": 14,
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],
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"density_atomic": 0.05249820616607121,
"volume": 266.6757785154188,
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"formula_full": "Sr6 Mn2 N6",
"formula_reduced": "Sr3MnN3",
"formula_anonymous": "AB3C3",
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"spacegroup": 176
},
{
"id": "jvasp-52320",
"created_at": "2022-09-04T14:36:50.239408Z",
"updated_at": "2022-09-04T14:36:50.239428Z",
"structure_string": "Ce4 Th1 O9\n1.0\n5.522676 -2.761337 -2.797766\n0.000000 0.000000 5.595532\n-2.761337 -5.522676 -2.797766\nCe Th O\n4 1 9\ndirect\n0.999163 0.985787 0.020250 Ce\n0.420250 0.634462 0.800838 Ce\n0.200838 0.766374 0.379750 Ce\n0.779750 0.213376 0.599163 Ce\n0.600000 0.400000 0.200000 Th\n0.100000 0.649999 0.700001 O\n0.316283 0.952772 0.099913 O\n0.700088 0.563508 0.916284 O\n0.468873 0.247478 0.520525 O\n0.731128 0.058080 0.879476 O\n0.499913 0.747140 0.483718 O\n0.279475 0.421395 0.068873 O\n0.920526 0.873046 0.331127 O\n0.883718 0.336578 0.300088 O\n",
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"density": 7.289619606784452,
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"volume": 213.32927828265485,
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"formula_full": "Ce4 Th1 O9",
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{
"id": "jvasp-50222",
"created_at": "2022-09-04T14:36:57.409230Z",
"updated_at": "2022-09-04T14:36:57.409252Z",
"structure_string": "Ca4 Pr2 O8\n1.0\n3.614849 0.000000 0.000000\n0.000000 5.950256 0.000000\n0.000000 -0.000000 9.902252\nCa Pr O\n4 2 8\ndirect\n0.500000 0.058229 0.324720 Ca\n0.500000 0.441771 0.824720 Ca\n0.500000 0.558230 0.175280 Ca\n0.500000 0.941771 0.675280 Ca\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.000000 0.164949 0.783301 O\n0.500000 0.252673 0.037700 O\n0.500000 0.247328 0.537700 O\n0.000000 0.335051 0.283301 O\n0.000000 0.664950 0.716699 O\n0.500000 0.752673 0.462300 O\n0.500000 0.747328 0.962300 O\n0.000000 0.835051 0.216699 O\n",
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"spacegroup": 55
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{
"id": "jvasp-47895",
"created_at": "2022-09-04T14:36:50.255893Z",
"updated_at": "2022-09-04T14:36:50.255913Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n0.000000 5.663416 -0.000000\n2.706334 -2.831707 3.908007\n5.412668 0.000000 0.000000\nLi Co Si O\n2 2 2 8\ndirect\n-0.000000 0.500000 -0.000001 Li\n-0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.389789 0.279576 0.360211 Si\n0.610212 0.720425 0.639788 Si\n0.257695 0.015389 0.239749 O\n0.742306 0.984611 0.255138 O\n0.260609 0.506445 0.246777 O\n0.745837 0.506445 0.246777 O\n0.257695 0.015389 0.744861 O\n0.742306 0.984611 0.760250 O\n0.739392 0.493556 0.753223 O\n0.254164 0.493556 0.753223 O\n",
"nsites": 14,
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],
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"density": 4.378986389111072,
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"volume": 119.79679126392817,
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"formula_full": "Li2 Co2 Si2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-13354",
"created_at": "2022-09-04T14:36:57.306411Z",
"updated_at": "2022-09-04T14:36:57.306437Z",
"structure_string": "Nd4 Cd2 S8\n1.0\n7.430418 0.166407 -0.000000\n-2.319917 7.060933 -0.000001\n-2.555251 -3.613670 5.970838\nNd Cd S\n4 2 8\ndirect\n0.114315 0.750000 0.864315 Nd\n0.250000 0.614315 0.364315 Nd\n0.385686 0.250000 0.635686 Nd\n0.750000 0.885686 0.135686 Nd\n0.625000 0.375000 0.250000 Cd\n0.875001 0.125001 0.750000 Cd\n0.006557 0.879535 0.513165 S\n0.120465 0.133629 0.127022 S\n0.379535 0.506558 0.013165 S\n0.493443 0.006607 0.872978 S\n0.633629 0.620465 0.627023 S\n0.506607 0.993442 0.372978 S\n0.866371 0.493394 0.986836 S\n0.993394 0.366371 0.486836 S\n",
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"volume": 315.5691158339306,
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"formula_full": "Nd4 Cd2 S8",
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"spacegroup": 122
}
]
}