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{
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{
"id": "jvasp-86757",
"created_at": "2022-09-04T14:36:07.645115Z",
"updated_at": "2022-09-04T14:36:07.645135Z",
"structure_string": "Tc4 Br12\n1.0\n11.284376 0.000000 0.000000\n0.000000 5.923023 -0.000000\n0.000000 -0.000000 6.533106\nTc Br\n4 12\ndirect\n0.250000 0.030197 0.239057 Tc\n0.250000 0.469803 0.239057 Tc\n0.750000 0.530197 0.760944 Tc\n0.750000 0.969802 0.760944 Tc\n0.750000 0.749999 0.093517 Br\n0.099506 0.749999 0.088913 Br\n0.400494 0.749999 0.088913 Br\n0.082568 0.249999 0.403895 Br\n0.417432 0.249999 0.403895 Br\n0.750000 0.249999 0.460197 Br\n0.250000 0.749999 0.539804 Br\n0.582568 0.749999 0.596105 Br\n0.917433 0.749999 0.596105 Br\n0.599506 0.249999 0.911088 Br\n0.900495 0.249999 0.911088 Br\n0.250000 0.249999 0.906484 Br\n",
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{
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"updated_at": "2022-09-04T14:36:09.274793Z",
"structure_string": "Ca2 V4 O10\n1.0\n3.589651 -0.000000 0.000000\n0.000000 4.955686 0.000000\n0.000000 0.000000 11.361161\nCa V O\n2 4 10\ndirect\n0.750000 0.847598 0.250000 Ca\n0.249999 0.152402 0.750000 Ca\n0.249999 0.384626 0.096362 V\n0.750000 0.615374 0.903638 V\n0.750000 0.615374 0.596362 V\n0.249999 0.384626 0.403638 V\n0.750000 0.455215 0.750000 O\n0.249999 0.544784 0.250000 O\n0.750000 0.529466 0.074298 O\n0.249999 0.470536 0.925701 O\n0.750000 0.529466 0.425701 O\n0.249999 0.470536 0.574298 O\n0.249999 0.051541 0.376946 O\n0.750000 0.948461 0.623054 O\n0.750000 0.948461 0.876945 O\n0.249999 0.051541 0.123055 O\n",
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"formula_full": "Ca2 V4 O10",
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{
"id": "jvasp-90563",
"created_at": "2022-09-04T14:36:10.379276Z",
"updated_at": "2022-09-04T14:36:10.379295Z",
"structure_string": "Mg6 Ti2\n1.0\n4.938935 0.000000 0.000000\n0.000000 6.171432 0.000000\n0.000000 0.000000 5.497180\nMg Ti\n6 2\ndirect\n0.000000 0.248015 0.664674 Mg\n0.000000 0.500000 0.161610 Mg\n0.000000 0.751985 0.664674 Mg\n0.500000 0.000000 0.838390 Mg\n0.500000 0.251985 0.335326 Mg\n0.500000 0.748015 0.335326 Mg\n0.000000 0.000000 0.149596 Ti\n0.500000 0.500000 0.850404 Ti\n",
"nsites": 8,
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"density_atomic": 0.04774531583997115,
"volume": 167.55570382681614,
"volume_molar": 12.61305041982447,
"formula_full": "Mg6 Ti2",
"formula_reduced": "Mg3Ti",
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"spacegroup": 59
},
{
"id": "jvasp-63758",
"created_at": "2022-09-04T14:36:13.436168Z",
"updated_at": "2022-09-04T14:36:13.436195Z",
"structure_string": "Dy2 Au6\n1.0\n5.022941 0.000000 0.000000\n0.000000 5.124376 0.000000\n0.000000 0.000000 6.224321\nDy Au\n2 6\ndirect\n0.000000 0.658610 0.000000 Dy\n0.500000 0.341391 0.500000 Dy\n0.000000 0.163682 0.256298 Au\n0.000000 0.163682 0.743702 Au\n0.500000 0.836319 0.243702 Au\n0.500000 0.836319 0.756298 Au\n0.500000 0.332903 0.000000 Au\n0.000000 0.667097 0.500000 Au\n",
"nsites": 8,
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"elements": [
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"density": 15.61757113405944,
"density_atomic": 0.04993429695141672,
"volume": 160.21052639999223,
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"formula_full": "Dy2 Au6",
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{
"id": "jvasp-89184",
"created_at": "2022-09-04T14:36:15.115634Z",
"updated_at": "2022-09-04T14:36:15.115663Z",
"structure_string": "K2 Li4 As2\n1.0\n4.430243 0.000000 0.000000\n-0.000000 6.256980 0.000000\n0.000000 0.000000 6.624270\nK Li As\n2 4 2\ndirect\n0.749999 0.901213 0.750000 K\n0.250000 0.098787 0.250000 K\n0.250000 0.596837 0.446387 Li\n0.749999 0.403163 0.553613 Li\n0.749999 0.403163 0.946387 Li\n0.250000 0.596837 0.053613 Li\n0.250000 0.335880 0.750000 As\n0.749999 0.664120 0.250000 As\n",
"nsites": 8,
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"elements": [
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"Li",
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"density_atomic": 0.04356719971511635,
"volume": 183.62437917312985,
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"formula_full": "K2 Li4 As2",
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{
"id": "jvasp-91559",
"created_at": "2022-09-04T14:36:15.154729Z",
"updated_at": "2022-09-04T14:36:15.154743Z",
"structure_string": "Zr2 Au6\n1.0\n0.000000 4.861731 0.000000\n0.000000 -0.000000 4.944831\n6.188226 0.000000 0.000000\nZr Au\n2 6\ndirect\n0.750000 0.336830 0.750000 Zr\n0.250000 0.663170 0.250000 Zr\n0.750000 0.833263 0.002917 Au\n0.750000 0.833263 0.497083 Au\n0.250000 0.166737 0.997083 Au\n0.250000 0.166737 0.502918 Au\n0.250000 0.660336 0.750000 Au\n0.750000 0.339664 0.250000 Au\n",
"nsites": 8,
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"density": 15.227678240742158,
"density_atomic": 0.05377512665480726,
"volume": 148.76766448833337,
"volume_molar": 11.198747701064962,
"formula_full": "Zr2 Au6",
"formula_reduced": "ZrAu3",
"formula_anonymous": "AB3",
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"spacegroup": 59
},
{
"id": "jvasp-92168",
"created_at": "2022-09-04T14:36:16.076112Z",
"updated_at": "2022-09-04T14:36:16.076149Z",
"structure_string": "Nb2 Pt6\n1.0\n0.000000 4.625542 -0.000000\n0.000000 -0.000000 4.942684\n5.620004 0.000000 0.000000\nNb Pt\n2 6\ndirect\n0.750000 0.340419 0.749999 Nb\n0.250000 0.659579 0.250000 Nb\n0.750000 0.834771 0.000213 Pt\n0.750000 0.834771 0.499786 Pt\n0.250000 0.165228 0.999786 Pt\n0.250000 0.165228 0.500213 Pt\n0.250000 0.659003 0.749999 Pt\n0.750000 0.340996 0.250000 Pt\n",
"nsites": 8,
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"density": 17.528636170768454,
"density_atomic": 0.06226269113576348,
"volume": 128.4878609335411,
"volume_molar": 9.672149806163619,
"formula_full": "Nb2 Pt6",
"formula_reduced": "NbPt3",
"formula_anonymous": "AB3",
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"spacegroup": 59
},
{
"id": "jvasp-42316",
"created_at": "2022-09-04T14:36:17.092834Z",
"updated_at": "2022-09-04T14:36:17.092856Z",
"structure_string": "Na10 Cr2 O8\n1.0\n5.334273 0.000000 0.000000\n0.000000 7.249514 0.000000\n0.000000 0.000000 7.500080\nNa Cr O\n10 2 8\ndirect\n0.258416 0.737412 0.192114 Na\n0.741581 0.237411 0.307887 Na\n0.174090 0.500000 0.500000 Na\n0.741581 0.762588 0.692113 Na\n0.741581 0.237411 0.692113 Na\n0.741581 0.762588 0.307887 Na\n0.258416 0.262588 0.807886 Na\n0.825907 0.000000 0.000000 Na\n0.258416 0.262588 0.192114 Na\n0.258416 0.737412 0.807886 Na\n0.784815 0.500000 0.000000 Cr\n0.215182 0.000000 0.500000 Cr\n0.393675 0.775791 0.500000 O\n0.961268 0.500000 0.220616 O\n0.606319 0.275791 0.000000 O\n0.606319 0.724209 0.000000 O\n0.961268 0.500000 0.779384 O\n0.038733 0.000000 0.720614 O\n0.393675 0.224208 0.500000 O\n0.038733 0.000000 0.279386 O\n",
"nsites": 20,
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"density": 2.6444357274407997,
"density_atomic": 0.06895725553896849,
"volume": 290.0347446208584,
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"formula_full": "Na10 Cr2 O8",
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"spacegroup": 59
},
{
"id": "jvasp-85333",
"created_at": "2022-09-04T14:36:19.034672Z",
"updated_at": "2022-09-04T14:36:19.034696Z",
"structure_string": "Sr2 In6 Au6\n1.0\n4.588133 0.000000 0.000000\n0.000000 7.925154 0.000000\n0.000000 0.000000 9.303139\nSr In Au\n2 6 6\ndirect\n0.750000 0.250000 0.723002 Sr\n0.250000 0.750000 0.276999 Sr\n0.250000 0.550266 0.884922 In\n0.750000 0.449734 0.115078 In\n0.250000 0.949734 0.884922 In\n0.250000 0.250000 0.367761 In\n0.750000 0.050266 0.115078 In\n0.750000 0.750000 0.632239 In\n0.250000 0.985795 0.592350 Au\n0.750000 0.014204 0.407650 Au\n0.750000 0.750000 0.951365 Au\n0.250000 0.250000 0.048635 Au\n0.750000 0.485795 0.407650 Au\n0.250000 0.514204 0.592350 Au\n",
"nsites": 14,
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"density": 10.043159174022176,
"density_atomic": 0.04138612994611752,
"volume": 338.27758280919807,
"volume_molar": 14.551108711639621,
"formula_full": "Sr2 In6 Au6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 59
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{
"id": "jvasp-3891",
"created_at": "2022-09-04T14:36:18.413528Z",
"updated_at": "2022-09-04T14:36:18.413548Z",
"structure_string": "Ti2 Br2 N2\n1.0\n3.373464 0.000000 0.000000\n0.000000 3.946651 0.000000\n0.000000 0.000000 8.355622\nTi Br N\n2 2 2\ndirect\n0.000000 0.500000 0.909698 Ti\n0.499999 0.000000 0.090301 Ti\n0.499999 0.500000 0.671756 Br\n0.000000 0.000000 0.328244 Br\n0.000000 0.000000 0.957898 N\n0.499999 0.500000 0.042102 N\n",
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"spacegroup": 59
},
{
"id": "jvasp-48318",
"created_at": "2022-09-04T14:36:18.400703Z",
"updated_at": "2022-09-04T14:36:18.400731Z",
"structure_string": "K4 Co8 O16\n1.0\n4.926186 -0.001232 -0.001718\n0.001423 5.680576 -0.000052\n0.004324 0.000157 12.413227\nK Co O\n4 8 16\ndirect\n0.958568 0.000122 0.250005 K\n0.636551 0.999935 0.749990 K\n0.363461 0.500073 0.249988 K\n0.041445 0.499886 0.750005 K\n0.500052 0.749994 0.000000 Co\n0.499962 0.750015 0.500000 Co\n0.000049 0.499991 0.001682 Co\n-0.000031 0.500010 0.498319 Co\n0.500050 0.249990 0.000001 Co\n-0.000035 0.000017 0.501682 Co\n0.000044 -0.000002 0.998319 Co\n0.499964 0.250018 0.500001 Co\n0.668567 0.500010 0.422298 O\n0.166353 0.751465 0.078344 O\n0.166271 0.751485 0.421657 O\n0.334320 0.499996 0.924144 O\n0.334240 0.500017 0.575860 O\n0.668648 0.499987 0.077702 O\n0.833733 0.251458 0.921654 O\n0.665775 -0.000010 0.075860 O\n0.166365 0.248524 0.078347 O\n0.166281 0.248552 0.421654 O\n0.331447 -0.000000 0.922298 O\n0.331367 0.000020 0.577703 O\n0.833661 0.748542 0.578344 O\n0.665694 0.000014 0.424144 O\n0.833650 0.251483 0.578347 O\n0.833742 0.748526 0.921656 O\n",
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"formula_full": "K4 Co8 O16",
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{
"id": "jvasp-91864",
"created_at": "2022-09-04T14:36:19.005800Z",
"updated_at": "2022-09-04T14:36:19.005817Z",
"structure_string": "Ca2 Mn2 O4\n1.0\n-3.259403 -0.000875 0.000000\n0.000001 -0.000219 -4.705159\n0.002186 -6.460667 0.000479\nCa Mn O\n2 2 4\ndirect\n0.562425 0.500880 0.886282 Ca\n0.062442 0.000883 0.613726 Ca\n0.562444 0.504001 0.373522 Mn\n0.062402 0.004013 0.126463 Mn\n0.062451 0.494982 0.144568 O\n0.562484 0.000114 0.884615 O\n0.062391 0.500123 0.615407 O\n0.562410 0.995008 0.355436 O\n",
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"volume": 99.08085892604852,
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"formula_full": "Ca2 Mn2 O4",
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"spacegroup": 59
}
]
}