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{
"id": "jvasp-112244",
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{
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"created_at": "2022-09-04T14:38:15.458231Z",
"updated_at": "2022-09-04T14:38:15.458241Z",
"structure_string": "Li12 Mn2 O9\n1.0\n5.581025 -0.006024 -0.007302\n2.646840 5.018282 -0.001231\n0.397448 0.142185 8.006728\nLi Mn O\n12 2 9\ndirect\n0.698927 0.943935 0.919488 Li\n0.069128 0.332818 0.396341 Li\n0.621887 0.075905 0.403310 Li\n0.716323 0.297393 0.069138 Li\n0.035705 0.621186 0.086592 Li\n0.680546 0.375797 0.582564 Li\n0.294704 0.059949 0.077995 Li\n0.999718 0.028162 0.772438 Li\n0.027935 0.961289 0.260207 Li\n0.343602 0.936483 0.571128 Li\n0.949483 0.708873 0.583973 Li\n0.366264 0.677729 0.917930 Li\n0.621102 0.669974 0.273670 Mn\n0.303749 0.329751 0.757373 Mn\n0.638043 0.039098 0.669291 O\n0.918096 0.708756 0.349336 O\n0.343840 0.006914 0.322079 O\n0.020810 0.960659 0.008415 O\n0.649019 0.675361 0.036593 O\n0.283581 0.667198 0.683215 O\n0.745639 0.312264 0.325559 O\n0.385276 0.322319 0.979966 O\n0.044163 0.299812 0.634033 O\n",
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{
"id": "jvasp-53374",
"created_at": "2022-09-04T14:38:07.975335Z",
"updated_at": "2022-09-04T14:38:07.975367Z",
"structure_string": "Ba9 Nd2 S12\n1.0\n7.709106 -0.000236 -0.000150\n-3.854283 6.676394 0.000389\n-1.284314 -2.225412 14.430361\nBa Nd S\n9 2 12\ndirect\n0.758761 0.759152 0.238505 Ba\n0.500444 0.500830 0.500189 Ba\n0.242096 0.242497 0.761866 Ba\n0.600321 0.921581 0.762137 Ba\n0.079681 0.400928 0.238229 Ba\n0.830944 0.170332 0.500190 Ba\n0.400544 0.080072 0.238234 Ba\n0.169943 0.831327 0.500190 Ba\n0.921179 0.600731 0.762142 Ba\n0.333784 0.667462 0.000190 Nd\n0.667056 0.334183 0.000189 Nd\n0.964127 0.329319 0.891353 S\n0.789408 0.456950 0.367211 S\n0.211468 0.544707 0.633163 S\n0.036717 0.672327 0.109020 S\n0.599537 0.599941 0.891384 S\n0.401317 0.401716 0.108993 S\n0.876555 0.876950 0.626622 S\n0.671927 0.037114 0.109018 S\n0.124320 0.124709 0.373751 S\n0.544315 0.211867 0.633163 S\n0.456562 0.789791 0.367211 S\n0.328919 0.964533 0.891355 S\n",
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{
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"created_at": "2022-09-04T14:38:07.462483Z",
"updated_at": "2022-09-04T14:38:07.462505Z",
"structure_string": "Na14 Mn2 O9\n1.0\n3.328376 -5.764915 -0.000000\n3.328376 5.764915 0.000000\n-0.000000 0.000000 9.319596\nNa Mn O\n14 2 9\ndirect\n0.000000 0.000000 0.251881 Na\n0.321109 0.360768 0.908660 Na\n0.639233 0.960342 0.908660 Na\n0.678892 0.639233 0.091340 Na\n0.960342 0.321109 0.091340 Na\n0.360768 0.039659 0.091340 Na\n0.932254 0.622216 0.408226 Na\n0.039659 0.678892 0.908660 Na\n0.377786 0.310038 0.408226 Na\n0.067747 0.377786 0.591775 Na\n0.310038 0.932254 0.591775 Na\n0.622216 0.689963 0.591775 Na\n0.000000 0.000000 0.748119 Na\n0.689963 0.067748 0.408226 Na\n0.333334 0.666668 0.262989 Mn\n0.666668 0.333334 0.737012 Mn\n0.640637 0.695422 0.337084 O\n0.945216 0.640637 0.662916 O\n0.695422 0.054785 0.662916 O\n0.333334 0.666668 0.040895 O\n0.000000 0.000000 0.000000 O\n0.666668 0.333334 0.959105 O\n0.304580 0.945216 0.337084 O\n0.359364 0.304579 0.662916 O\n0.054785 0.359364 0.337084 O\n",
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{
"id": "jvasp-46644",
"created_at": "2022-09-04T14:38:00.160623Z",
"updated_at": "2022-09-04T14:38:00.160633Z",
"structure_string": "Li14 Mn2 O9\n1.0\n2.903684 -5.029327 0.000000\n2.903684 5.029327 -0.000000\n-0.000000 -0.000000 7.984642\nLi Mn O\n14 2 9\ndirect\n0.358589 0.297348 0.094730 Li\n0.641410 0.702650 0.905269 Li\n0.312329 0.373779 0.585681 Li\n0.061239 0.358589 0.905269 Li\n0.297348 0.938760 0.905269 Li\n0.938549 0.312328 0.414318 Li\n0.061450 0.687670 0.585681 Li\n0.626219 0.938548 0.585681 Li\n0.938760 0.641410 0.094730 Li\n0.000000 0.000000 0.260323 Li\n0.000000 0.000000 0.739676 Li\n0.687670 0.626219 0.414318 Li\n0.373780 0.061450 0.414318 Li\n0.702651 0.061239 0.094730 Li\n0.666666 0.333332 0.747036 Mn\n0.333332 0.666666 0.252963 Mn\n0.333332 0.666666 0.005660 O\n0.979642 0.310727 0.658609 O\n0.020356 0.689272 0.341391 O\n0.331084 0.020356 0.658609 O\n0.666666 0.333332 0.994340 O\n0.689271 0.668915 0.658609 O\n0.310728 0.331084 0.341391 O\n0.000000 0.000000 0.000000 O\n0.668915 0.979642 0.341391 O\n",
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"created_at": "2022-09-04T14:36:03.075373Z",
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"structure_string": "Na14 Ni2 O9\n1.0\n6.601877 0.010304 -0.003600\n3.292109 5.722794 -0.003688\n0.005292 0.002598 9.272958\nNa Ni O\n14 2 9\ndirect\n0.967088 0.673372 0.092497 Na\n0.032933 0.326629 0.907500 Na\n0.064091 0.622444 0.593619 Na\n0.326537 0.640491 0.907527 Na\n0.640590 0.032888 0.907595 Na\n0.377685 0.686469 0.406364 Na\n0.622329 0.313529 0.593637 Na\n0.313456 0.064133 0.593592 Na\n0.673486 0.359512 0.092474 Na\n0.000047 -0.000080 0.250947 Na\n-0.000031 0.000078 0.749053 Na\n0.935924 0.377551 0.406382 Na\n0.686559 0.935863 0.406408 Na\n0.359427 0.967117 0.092405 Na\n0.666608 0.666739 0.737359 Ni\n0.333408 0.333260 0.262641 Ni\n0.333334 0.333354 0.043302 O\n0.361762 0.696098 0.663077 O\n0.638253 0.303899 0.336922 O\n0.695983 0.942224 0.663102 O\n0.666687 0.666650 0.956698 O\n0.942137 0.361881 0.663083 O\n0.057877 0.638114 0.336917 O\n0.000010 0.000002 -0.000000 O\n0.304032 0.057774 0.336898 O\n",
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{
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"created_at": "2022-09-04T14:35:49.280251Z",
"updated_at": "2022-09-04T14:35:49.280277Z",
"structure_string": "Na14 Co2 O9\n1.0\n3.300444 -5.716536 -0.000000\n3.300443 5.716536 0.000000\n0.000000 -0.000000 9.285795\nNa Co O\n14 2 9\ndirect\n0.674822 0.034963 0.092200 Na\n0.325177 0.965036 0.907800 Na\n0.622145 0.934186 0.593201 Na\n0.639857 0.674821 0.907800 Na\n0.034964 0.360142 0.907800 Na\n0.687958 0.622145 0.406800 Na\n0.312041 0.377854 0.593201 Na\n0.065812 0.687958 0.593201 Na\n0.360142 0.325178 0.092200 Na\n0.000000 0.000000 0.250942 Na\n0.000000 0.000000 0.749059 Na\n0.377854 0.065812 0.406800 Na\n0.934187 0.312041 0.406800 Na\n0.965035 0.639857 0.092200 Na\n0.666667 0.333332 0.737178 Co\n0.333332 0.666667 0.262823 Co\n0.333332 0.666667 0.044898 O\n0.695879 0.637066 0.663364 O\n0.304120 0.362933 0.336637 O\n0.941186 0.304119 0.663364 O\n0.666667 0.333332 0.955103 O\n0.362933 0.058813 0.663364 O\n0.637065 0.941186 0.336637 O\n0.000000 0.000000 0.000000 O\n0.058813 0.695880 0.336637 O\n",
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"structure_string": "Li14 Co2 S9\n1.0\n3.471241 -6.012367 -0.000000\n3.471241 6.012367 0.000000\n-0.000000 0.000000 9.723481\nLi Co S\n14 2 9\ndirect\n0.345989 0.017772 0.910677 Li\n0.654011 0.982228 0.089323 Li\n0.324681 0.960259 0.408177 Li\n0.017772 0.671784 0.089323 Li\n0.328216 0.345989 0.089323 Li\n0.960259 0.635578 0.591823 Li\n0.039741 0.364422 0.408177 Li\n0.635578 0.675318 0.408177 Li\n0.982228 0.328216 0.910677 Li\n0.000000 0.000000 0.750131 Li\n0.000000 0.000000 0.249869 Li\n0.675319 0.039740 0.591823 Li\n0.364422 0.324681 0.591823 Li\n0.671783 0.654011 0.910677 Li\n0.666667 0.333333 0.254937 Co\n0.333333 0.666667 0.745063 Co\n0.333333 0.666667 0.982461 S\n0.966959 0.656686 0.337341 S\n0.033041 0.343313 0.662659 S\n0.343313 0.310273 0.337341 S\n0.666667 0.333333 0.017539 S\n0.689727 0.033040 0.337341 S\n0.310272 0.966959 0.662659 S\n0.000000 0.000000 0.000000 S\n0.656686 0.689727 0.662659 S\n",
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},
{
"id": "jvasp-59080",
"created_at": "2022-09-04T14:38:36.137118Z",
"updated_at": "2022-09-04T14:38:36.137141Z",
"structure_string": "Te6 Pd20\n1.0\n7.733847 0.000000 4.465138\n2.577949 7.291540 4.465138\n0.000000 0.000000 8.930277\nTe Pd\n6 20\ndirect\n0.625000 0.125000 0.625000 Te\n0.625000 0.625000 0.125000 Te\n0.625000 0.625000 0.625000 Te\n0.250000 0.250000 0.250000 Te\n0.000000 0.000000 0.000000 Te\n0.125000 0.625000 0.625000 Te\n0.507529 0.992472 0.507529 Pd\n0.992472 0.507528 0.992472 Pd\n0.992472 0.507528 0.507529 Pd\n0.507529 0.507528 0.992472 Pd\n0.992472 0.992472 0.507529 Pd\n0.507529 0.992472 0.992472 Pd\n0.742472 0.257528 0.742472 Pd\n0.365933 0.365932 0.365933 Pd\n0.742472 0.742472 0.257529 Pd\n0.257529 0.257528 0.742472 Pd\n0.742472 0.257528 0.257529 Pd\n0.884068 0.347796 0.884068 Pd\n0.347796 0.884068 0.884068 Pd\n0.884068 0.884068 0.347796 Pd\n0.884068 0.884068 0.884068 Pd\n0.365933 0.902204 0.365933 Pd\n0.902204 0.365932 0.365933 Pd\n0.365933 0.365932 0.902204 Pd\n0.257529 0.742472 0.742472 Pd\n0.257529 0.742472 0.257529 Pd\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Te",
"Pd"
],
"chemical_system": "Pd-Te",
"density": 9.542624954793848,
"density_atomic": 0.05162898405858434,
"volume": 503.59309744498034,
"volume_molar": 11.664263532992567,
"formula_full": "Te6 Pd20",
"formula_reduced": "Te3Pd10",
"formula_anonymous": "A3B10",
"energy_above_hull": 1.8270677153846155,
"spacegroup": 227
},
{
"id": "jvasp-119413",
"created_at": "2022-09-04T14:38:32.731689Z",
"updated_at": "2022-09-04T14:38:32.731728Z",
"structure_string": "W3 O10\n1.0\n6.909328 -0.048531 2.811119\n4.837707 4.909352 2.567509\n0.016934 -0.040527 5.378628\nW O\n3 10\ndirect\n0.527921 0.972079 0.527921 W\n0.027921 0.472080 0.027920 W\n0.945776 0.054223 0.945777 W\n0.718319 0.707027 0.292973 O\n0.292973 0.281681 0.718319 O\n0.711304 0.075561 0.280440 O\n0.280440 0.932694 0.711304 O\n0.067306 0.719560 0.924440 O\n0.924439 0.288696 0.067305 O\n0.757572 0.742428 0.757572 O\n0.257572 0.242428 0.257572 O\n0.234243 0.765757 0.234242 O\n0.724221 0.275779 0.724222 O\n",
"nsites": 13,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 6.433780979043555,
"density_atomic": 0.07079084191549359,
"volume": 183.63957325890715,
"volume_molar": 8.506948917472853,
"formula_full": "W3 O10",
"formula_reduced": "W3O10",
"formula_anonymous": "A3B10",
"energy_above_hull": 4.3778957692307685,
"spacegroup": 42
}
]
}