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{
"id": "jvasp-13406",
"created_at": "2022-09-04T14:37:09.392729Z",
"updated_at": "2022-09-04T14:37:09.392748Z",
"structure_string": "Rb8 Pb2 Br12\n1.0\n9.398571 0.014615 0.073483\n0.073025 9.398299 0.073483\n0.014706 0.014615 9.398847\nRb Pb Br\n8 2 12\ndirect\n0.633285 0.866716 0.250000 Rb\n0.250001 0.633285 0.866715 Rb\n0.866715 0.250001 0.633285 Rb\n0.366716 0.133285 0.750000 Rb\n0.750000 0.366716 0.133285 Rb\n0.133285 0.750000 0.366715 Rb\n0.750001 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500001 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.940809 0.072770 0.308498 Br\n0.572769 0.440810 0.808498 Br\n0.191502 0.427231 0.559191 Br\n0.559191 0.191502 0.427231 Br\n0.427231 0.559191 0.191501 Br\n0.927231 0.691502 0.059190 Br\n0.059191 0.927232 0.691502 Br\n0.691502 0.059192 0.927231 Br\n0.808499 0.572770 0.440809 Br\n0.440810 0.808499 0.572769 Br\n0.308499 0.940810 0.072769 Br\n0.072769 0.308499 0.940810 Br\n",
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{
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"updated_at": "2022-09-04T14:37:16.801476Z",
"structure_string": "Al4 Cu6 Se12\n1.0\n4.965327 0.000000 -2.270873\n-1.038576 4.855495 -2.270873\n0.264988 0.327662 20.270951\nAl Cu Se\n4 6 12\ndirect\n0.760906 0.260906 0.507270 Al\n0.739095 0.239094 0.826063 Al\n0.510905 0.510906 0.007270 Al\n0.489095 0.489095 0.326063 Al\n0.250000 0.750001 0.166667 Cu\n0.256263 0.756264 0.504176 Cu\n0.243736 0.743737 0.829157 Cu\n0.006264 0.006264 0.004176 Cu\n0.993737 0.993737 0.329158 Cu\n0.000000 -0.000000 0.666667 Cu\n0.871952 0.902705 0.089626 Se\n0.625001 0.124860 0.916667 Se\n0.616176 0.146928 0.589626 Se\n0.633825 0.128048 0.243707 Se\n0.125000 0.625140 0.916667 Se\n0.396928 0.366176 0.089626 Se\n0.097295 0.603072 0.243707 Se\n0.378048 0.383825 0.743707 Se\n0.374860 0.375000 0.416667 Se\n0.875140 0.875001 0.416667 Se\n0.152704 0.621952 0.589626 Se\n0.853072 0.847296 0.743707 Se\n",
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{
"id": "jvasp-30170",
"created_at": "2022-09-04T14:37:10.889140Z",
"updated_at": "2022-09-04T14:37:10.889152Z",
"structure_string": "Sb8 O10 F4\n1.0\n5.693583 0.000000 0.101331\n0.000000 5.122719 0.000000\n-1.320871 0.000000 13.477829\nSb O F\n8 10 4\ndirect\n0.241608 0.905026 0.795790 Sb\n0.203952 0.277290 0.552443 Sb\n0.241608 0.594974 0.295790 Sb\n0.203952 0.222711 0.052443 Sb\n0.796047 0.777290 0.947557 Sb\n0.758391 0.405026 0.704210 Sb\n0.796047 0.722711 0.447557 Sb\n0.758391 0.094974 0.204210 Sb\n0.927997 0.986233 0.083905 O\n0.895737 0.817676 0.293879 O\n0.927997 0.513767 0.583905 O\n0.895737 0.682324 0.793879 O\n0.104263 0.317676 0.206121 O\n0.104263 0.182324 0.706121 O\n0.072003 0.486233 0.416095 O\n0.000000 0.000000 0.500000 O\n0.072003 0.013767 0.916095 O\n0.000000 0.500000 0.000000 O\n0.478970 0.303708 0.361982 F\n0.478971 0.196292 0.861982 F\n0.521029 0.696292 0.638018 F\n0.521029 0.803708 0.138018 F\n",
"nsites": 22,
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"formula_full": "Sb8 O10 F4",
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{
"id": "jvasp-45332",
"created_at": "2022-09-04T14:37:06.424635Z",
"updated_at": "2022-09-04T14:37:06.424666Z",
"structure_string": "Ba8 Pt2 O12\n1.0\n7.332246 0.010515 0.054463\n0.054137 7.332053 0.054463\n0.010578 0.010515 7.332440\nBa Pt O\n8 2 12\ndirect\n0.617595 0.882406 0.249999 Ba\n0.250001 0.617594 0.882406 Ba\n0.882407 0.250001 0.617594 Ba\n0.382406 0.117595 0.750000 Ba\n0.750001 0.382406 0.117594 Ba\n0.117594 0.750000 0.382406 Ba\n0.750001 0.750001 0.749999 Ba\n0.250000 0.250000 0.250000 Ba\n0.500001 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.073334 0.272457 0.938473 O\n0.772458 0.573335 0.438473 O\n0.561527 0.227544 0.426666 O\n0.426667 0.561527 0.227543 O\n0.227544 0.426666 0.561527 O\n0.727544 0.061528 0.926666 O\n0.926667 0.727543 0.061526 O\n0.061527 0.926666 0.727543 O\n0.438474 0.772457 0.573334 O\n0.573335 0.438474 0.772457 O\n0.938474 0.073335 0.272457 O\n0.272457 0.938473 0.073334 O\n",
"nsites": 22,
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"density": 7.080465962244017,
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{
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"created_at": "2022-09-04T14:37:16.790967Z",
"updated_at": "2022-09-04T14:37:16.790985Z",
"structure_string": "Al4 V2 Cl16\n1.0\n6.856994 0.000000 3.009971\n3.121018 8.420237 2.205451\n-0.079674 -0.081759 9.496923\nAl V Cl\n4 2 16\ndirect\n0.164960 0.644780 0.535508 Al\n0.345248 0.855221 0.964491 Al\n0.835040 0.355221 0.464492 Al\n0.654753 0.144779 0.035508 Al\n-0.009684 0.750000 0.250000 V\n0.009685 0.250000 0.750000 V\n0.163553 0.455171 0.721353 Cl\n0.852599 0.789890 0.529138 Cl\n0.702232 0.452831 0.688890 Cl\n0.659922 0.955171 0.221353 Cl\n0.147401 0.210110 0.470862 Cl\n0.340078 0.044829 0.778646 Cl\n0.843954 0.047169 0.811109 Cl\n0.828373 0.289890 0.029138 Cl\n0.297769 0.547170 0.311109 Cl\n0.655842 0.721853 0.948641 Cl\n0.156046 0.952831 0.188890 Cl\n0.171627 0.710110 0.970861 Cl\n0.673663 0.221853 0.448642 Cl\n0.326337 0.778147 0.551357 Cl\n0.344158 0.278147 0.051358 Cl\n0.836448 0.544830 0.278646 Cl\n",
"nsites": 22,
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"elements": [
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],
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{
"id": "jvasp-43004",
"created_at": "2022-09-04T14:37:29.495308Z",
"updated_at": "2022-09-04T14:37:29.495331Z",
"structure_string": "Hg4 W4 O14\n1.0\n0.000000 6.196059 -0.052871\n3.884575 0.000000 0.000000\n0.000000 -3.735558 -14.092529\nHg W O\n4 4 14\ndirect\n0.649753 0.659900 0.562409 Hg\n0.649753 0.340102 0.062409 Hg\n0.350247 0.659900 0.937591 Hg\n0.350247 0.340102 0.437591 Hg\n0.190627 0.992076 0.185581 W\n0.809373 0.992076 0.314419 W\n0.190627 0.007926 0.685581 W\n0.809373 0.007926 0.814419 W\n0.500000 0.960611 0.750000 O\n0.131525 0.033355 0.331328 O\n0.205010 0.969490 0.567593 O\n0.868475 0.033355 0.168672 O\n0.191345 0.474261 0.699060 O\n0.808655 0.525740 0.300940 O\n0.500000 0.039391 0.250000 O\n0.794990 0.030511 0.432407 O\n0.868475 0.966646 0.668672 O\n0.191345 0.525740 0.199060 O\n0.808654 0.474261 0.800940 O\n0.205010 0.030511 0.067593 O\n0.131525 0.966646 0.831328 O\n0.794989 0.969490 0.932407 O\n",
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"formula_full": "Hg4 W4 O14",
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{
"id": "jvasp-49171",
"created_at": "2022-09-04T14:37:10.920531Z",
"updated_at": "2022-09-04T14:37:10.920550Z",
"structure_string": "Nb4 Hg4 O14\n1.0\n6.512620 0.000000 3.760063\n2.170873 6.140157 3.760063\n0.000000 0.000000 7.520126\nNb Hg O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Nb\n-0.000000 -0.000000 0.500000 Nb\n0.500000 -0.000000 -0.000000 Nb\n-0.000000 0.500000 -0.000000 Nb\n0.500000 0.500000 0.500000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 -0.000000 Hg\n0.065146 0.684854 0.065146 O\n0.684854 0.065146 0.684854 O\n0.684854 0.065146 0.065146 O\n0.625000 0.625000 0.625000 O\n0.934854 0.315146 0.315146 O\n0.315145 0.934854 0.315146 O\n0.315146 0.315146 0.934854 O\n0.934853 0.934854 0.315146 O\n0.934854 0.315146 0.934854 O\n0.065146 0.684854 0.684854 O\n0.315145 0.934854 0.934854 O\n0.375000 0.375000 0.375000 O\n0.684853 0.684854 0.065146 O\n0.065146 0.065146 0.684854 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 7.719493916046194,
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"volume": 300.7186283478463,
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"formula_full": "Nb4 Hg4 O14",
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{
"id": "jvasp-49721",
"created_at": "2022-09-04T14:37:16.875427Z",
"updated_at": "2022-09-04T14:37:16.875436Z",
"structure_string": "Ca6 Sc2 Co2 O12\n1.0\n6.354998 0.006613 -0.267154\n-0.278897 6.348879 -0.267154\n0.006321 0.006613 6.360609\nCa Sc Co O\n6 2 2 12\ndirect\n0.750000 0.380405 0.119596 Ca\n0.119595 0.750000 0.380406 Ca\n0.380405 0.119595 0.750000 Ca\n0.619595 0.880405 0.250001 Ca\n0.880405 0.249999 0.619596 Ca\n0.250000 0.619595 0.880406 Ca\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750001 Sc\n0.500000 0.500000 0.500001 Co\n0.000000 0.000000 0.000000 Co\n0.456837 0.791248 0.588067 O\n0.411934 0.543162 0.208753 O\n0.208752 0.411934 0.543163 O\n0.588066 0.456837 0.791249 O\n0.708752 0.043162 0.911934 O\n0.956838 0.088066 0.291249 O\n0.291248 0.956838 0.088067 O\n0.911934 0.708752 0.043163 O\n0.043162 0.911934 0.708753 O\n0.088066 0.291248 0.956838 O\n0.543162 0.208752 0.411934 O\n0.791248 0.588066 0.456839 O\n",
"nsites": 22,
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{
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"created_at": "2022-09-04T14:37:07.111622Z",
"updated_at": "2022-09-04T14:37:07.111637Z",
"structure_string": "Ba2 H8 O12\n1.0\n4.099604 4.432320 -0.364968\n-4.099604 4.432320 0.364968\n0.062568 0.000000 6.372455\nBa H O\n2 8 12\ndirect\n0.806605 0.806604 0.749999 Ba\n0.193396 0.193396 0.250000 Ba\n0.984474 0.670834 0.263700 H\n0.670834 0.984474 0.236300 H\n0.015526 0.329166 0.736299 H\n0.329166 0.015526 0.763700 H\n0.356729 0.731528 0.068404 H\n0.731528 0.356729 0.431595 H\n0.643271 0.268472 0.931595 H\n0.268472 0.643271 0.568404 H\n0.470060 0.096191 0.921690 O\n0.096192 0.470060 0.578309 O\n0.373165 0.772402 0.562895 O\n0.772402 0.373165 0.937104 O\n0.626835 0.227598 0.437105 O\n0.047762 0.775011 0.141325 O\n0.224989 0.952238 0.641325 O\n0.952239 0.224989 0.858674 O\n0.775011 0.047762 0.358674 O\n0.903809 0.529940 0.421691 O\n0.227598 0.626835 0.062895 O\n0.529940 0.903808 0.078309 O\n",
"nsites": 22,
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{
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"created_at": "2022-09-04T14:37:10.248961Z",
"updated_at": "2022-09-04T14:37:10.248984Z",
"structure_string": "Na12 Mn2 Se8\n1.0\n4.670653 -8.089808 -0.000000\n4.670653 8.089808 -0.000000\n-0.000000 0.000000 7.198729\nNa Mn Se\n12 2 8\ndirect\n0.294132 0.147066 0.460217 Na\n0.939720 0.469860 0.129781 Na\n0.469860 0.939720 0.629781 Na\n0.530140 0.060280 0.129781 Na\n0.530140 0.469860 0.129781 Na\n0.060280 0.530140 0.629781 Na\n0.469860 0.530140 0.629781 Na\n0.852933 0.147066 0.460217 Na\n0.852933 0.705867 0.460217 Na\n0.147066 0.294132 0.960217 Na\n0.147066 0.852933 0.960217 Na\n0.705867 0.852933 0.960217 Na\n0.666667 0.333333 0.748216 Mn\n0.333333 0.666667 0.248216 Mn\n0.814651 0.185348 0.857427 Se\n0.666667 0.333333 0.397211 Se\n0.333333 0.666667 0.897211 Se\n0.370697 0.185349 0.857427 Se\n0.185348 0.814651 0.357427 Se\n0.185349 0.370697 0.357427 Se\n0.814651 0.629302 0.857427 Se\n0.629302 0.814651 0.357427 Se\n",
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{
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"created_at": "2022-09-04T14:37:10.366717Z",
"updated_at": "2022-09-04T14:37:10.366746Z",
"structure_string": "Dy4 Ge4 O14\n1.0\n0.000004 5.003872 5.003869\n5.003871 0.000003 5.003870\n5.003870 5.003872 0.000002\nDy Ge O\n4 4 14\ndirect\n0.000000 1.000000 -0.000000 Dy\n0.500000 1.000000 -0.000000 Dy\n-0.000000 0.500000 -0.000000 Dy\n-0.000000 1.000000 0.500000 Dy\n0.500000 0.000000 0.499999 Ge\n0.500000 0.500000 -0.000001 Ge\n-0.000001 0.500000 0.500001 Ge\n0.500000 0.500000 0.499999 Ge\n0.828221 0.421779 0.828221 O\n0.828221 0.828221 0.421777 O\n0.421777 0.421778 0.828221 O\n0.421779 0.828220 0.421777 O\n0.171779 0.578222 0.578223 O\n0.828221 0.421777 0.421778 O\n0.578222 0.171780 0.578221 O\n0.171779 0.578223 0.171778 O\n0.171778 0.171779 0.578221 O\n0.421777 0.828221 0.828222 O\n0.578221 0.171780 0.171777 O\n0.125002 0.125003 0.125000 O\n0.578222 0.578221 0.171779 O\n0.874997 0.874998 0.874999 O\n",
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{
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"created_at": "2022-09-04T14:37:07.175305Z",
"updated_at": "2022-09-04T14:37:07.175334Z",
"structure_string": "Ta4 Sn4 O14\n1.0\n6.556743 0.000000 3.785537\n2.185581 6.181757 3.785537\n0.000000 0.000000 7.571075\nTa Sn O\n4 4 14\ndirect\n-0.000000 0.500000 0.000000 Ta\n-0.000000 -0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.500000 -0.000000 0.000000 Ta\n0.500000 -0.000000 0.500001 Sn\n-0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500001 Sn\n0.062412 0.687588 0.062413 O\n0.687587 0.062413 0.687588 O\n0.687587 0.062413 0.062413 O\n0.624999 0.625000 0.625001 O\n0.937587 0.312413 0.312414 O\n0.312412 0.937588 0.312413 O\n0.312412 0.312413 0.937588 O\n0.937586 0.937588 0.312414 O\n0.937587 0.312413 0.937589 O\n0.062412 0.687588 0.687588 O\n0.312412 0.937588 0.937588 O\n0.375000 0.375000 0.375001 O\n0.687587 0.687588 0.062413 O\n0.062413 0.062413 0.687588 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ta",
"Sn",
"O"
],
"chemical_system": "O-Sn-Ta",
"density": 7.698060517941159,
"density_atomic": 0.07169106662271434,
"volume": 306.87226507283685,
"volume_molar": 8.400127161857524,
"formula_full": "Ta4 Sn4 O14",
"formula_reduced": "Ta2Sn2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 3.204834209090909,
"spacegroup": 227
}
]
}