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{
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"structure_string": "Sr4 Al6 Te1 O12\n1.0\n7.716888 0.000000 -2.728332\n-3.858445 6.683021 -2.728332\n0.000000 0.000000 8.184996\nSr Al Te O\n4 6 1 12\ndirect\n0.408448 0.408448 0.408449 Sr\n0.591552 -0.000000 0.000000 Sr\n-0.000000 -0.000000 0.591552 Sr\n0.000000 0.591552 0.000000 Sr\n0.750000 0.500000 0.250001 Al\n0.250000 0.500000 0.750001 Al\n0.750000 0.250000 0.500001 Al\n0.250000 0.750000 0.500001 Al\n0.500000 0.750000 0.250001 Al\n0.500000 0.250000 0.750001 Al\n0.000000 0.000000 0.000000 Te\n0.305102 0.688273 0.305102 O\n0.000000 0.694898 0.383172 O\n0.694899 0.383172 0.000000 O\n0.383172 0.694898 0.000000 O\n0.616829 0.616828 0.311727 O\n0.383172 -0.000000 0.694899 O\n0.000000 0.383172 0.694899 O\n0.311727 0.616828 0.616829 O\n0.616828 0.311727 0.616829 O\n0.305102 0.305101 0.688274 O\n0.688274 0.305101 0.305102 O\n0.694899 -0.000000 0.383172 O\n",
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{
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{
"id": "jvasp-95700",
"created_at": "2022-09-04T14:35:58.274612Z",
"updated_at": "2022-09-04T14:35:58.274641Z",
"structure_string": "Sr10 As6 Cl2 O24\n1.0\n10.268832 -0.000000 0.000000\n-5.134416 8.893069 -0.000000\n0.000000 0.000000 7.319901\nSr As Cl O\n10 6 2 24\ndirect\n0.333333 0.666667 0.001579 Sr\n0.251554 0.249461 0.750000 Sr\n0.333333 0.666667 0.498421 Sr\n0.750539 0.002092 0.750000 Sr\n-0.002092 0.748446 0.750000 Sr\n0.666667 0.333333 0.998421 Sr\n0.666667 0.333333 0.501579 Sr\n0.002092 0.251554 0.250000 Sr\n0.748445 0.750539 0.250000 Sr\n0.249461 -0.002092 0.250000 Sr\n0.374003 0.967703 0.750000 As\n0.625997 0.032297 0.250000 As\n0.406299 0.374003 0.250000 As\n0.967703 0.593701 0.250000 As\n0.032297 0.406299 0.750000 As\n0.593701 0.625997 0.750000 As\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.903255 0.645144 0.437738 O\n0.671717 0.512091 0.750000 O\n0.096745 0.354856 0.562262 O\n0.487908 0.159626 0.750000 O\n0.645144 0.741889 0.937738 O\n0.328282 0.487909 0.250000 O\n0.645144 0.741889 0.562262 O\n0.526491 0.127056 0.250000 O\n0.354856 0.258111 0.437738 O\n0.258110 0.903255 0.562262 O\n0.741889 0.096745 0.437738 O\n0.096745 0.354856 0.937738 O\n0.399435 0.526491 0.750000 O\n0.840373 0.328282 0.750000 O\n0.354856 0.258111 0.062262 O\n0.127056 0.600565 0.750000 O\n0.741889 0.096745 0.062262 O\n0.512091 0.840374 0.250000 O\n0.600565 0.473509 0.250000 O\n0.903255 0.645144 0.062262 O\n0.473508 0.872944 0.750000 O\n0.159626 0.671718 0.250000 O\n0.258110 0.903255 0.937738 O\n0.872943 0.399435 0.250000 O\n",
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{
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"structure_string": "Sr10 As6 O24 F2\n1.0\n5.036411 -8.723321 -0.000000\n5.036411 8.723321 0.000000\n-0.000000 0.000000 7.458825\nSr As O F\n10 6 24 2\ndirect\n0.750404 0.989803 0.750000 Sr\n0.010197 0.760602 0.750000 Sr\n0.760602 0.750404 0.250000 Sr\n0.989803 0.239398 0.250000 Sr\n0.249596 0.010197 0.250000 Sr\n0.239398 0.249595 0.750000 Sr\n0.333333 0.666667 0.500482 Sr\n0.666667 0.333333 0.000482 Sr\n0.666667 0.333333 0.499517 Sr\n0.333333 0.666667 0.999517 Sr\n0.399399 0.030545 0.750000 As\n0.030545 0.631146 0.250000 As\n0.368854 0.399399 0.250000 As\n0.969455 0.368854 0.750000 As\n0.631146 0.600601 0.750000 As\n0.600601 0.969455 0.250000 As\n0.343529 0.092908 0.934464 O\n0.528397 0.402974 0.750000 O\n0.597026 0.125423 0.750000 O\n0.092907 0.749379 0.434464 O\n0.165280 0.485218 0.750000 O\n0.514782 0.680061 0.750000 O\n0.485218 0.319938 0.250000 O\n0.834720 0.514782 0.250000 O\n0.319938 0.834720 0.750000 O\n0.874577 0.471603 0.750000 O\n0.402974 0.874577 0.250000 O\n0.125423 0.528397 0.250000 O\n0.250621 0.343529 0.065535 O\n0.749378 0.656471 0.934464 O\n0.907092 0.250621 0.934464 O\n0.656471 0.907092 0.434464 O\n0.656471 0.907092 0.065535 O\n0.907092 0.250621 0.565535 O\n0.749378 0.656471 0.565535 O\n0.092907 0.749379 0.065535 O\n0.343529 0.092908 0.565535 O\n0.471603 0.597026 0.250000 O\n0.680061 0.165280 0.250000 O\n0.250621 0.343529 0.434464 O\n0.000000 0.000000 0.750000 F\n0.000000 0.000000 0.250000 F\n",
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{
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"structure_string": "Sr2 B1 Br1 N2\n1.0\n-2.057078 -3.562962 0.000000\n2.057078 -3.562962 0.000000\n-0.000000 -2.375308 8.883991\nSr B Br N\n2 1 1 2\ndirect\n0.248629 0.248629 0.254111 Sr\n0.751371 0.751371 0.745889 Sr\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 Br\n0.449509 0.449509 0.651472 N\n0.550491 0.550491 0.348528 N\n",
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{
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"structure_string": "Sr2 B1 Br1 N2\n1.0\n8.962485 -2.057158 0.012915\n8.962485 2.057158 0.012915\n8.485218 0.000000 3.543907\nSr B Br N\n2 1 1 2\ndirect\n0.751369 0.751369 0.751367 Sr\n0.248632 0.248632 0.248631 Sr\n0.500001 0.500001 0.499999 B\n0.000000 0.000000 0.000000 Br\n0.550495 0.550495 0.550493 N\n0.449506 0.449506 0.449505 N\n",
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{
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"created_at": "2022-09-04T14:35:59.234541Z",
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"structure_string": "Sr10 B6 Br2 O18\n1.0\n7.578758 0.000000 0.000000\n0.000000 8.217208 -2.901227\n-0.000000 0.033918 8.714269\nSr B Br O\n10 6 2 18\ndirect\n0.500000 0.757410 0.757409 Sr\n0.571114 0.266508 0.006657 Sr\n0.750000 0.363055 0.636945 Sr\n0.750000 0.635891 0.364109 Sr\n0.071114 0.733492 0.993343 Sr\n0.000000 0.242591 0.242590 Sr\n0.928886 0.993343 0.733492 Sr\n0.250000 0.636945 0.363055 Sr\n0.250000 0.364110 0.635891 Sr\n0.428886 0.006657 0.266508 Sr\n0.500000 0.372059 0.372059 B\n0.000000 0.627942 0.627941 B\n0.472277 0.593395 0.016180 B\n0.527724 0.016181 0.593395 B\n0.972277 0.406606 0.983820 B\n0.027723 0.983820 0.406605 B\n0.750000 0.938279 0.061721 Br\n0.250000 0.061722 0.938279 Br\n0.838990 0.694348 0.691486 O\n0.013425 0.516504 0.138191 O\n0.384490 0.735972 0.029409 O\n0.338990 0.305653 0.308514 O\n0.884490 0.264028 0.970591 O\n0.661011 0.308514 0.305652 O\n0.014026 0.442687 0.844475 O\n0.115511 0.970591 0.264028 O\n0.500000 0.510578 0.510578 O\n0.514026 0.557314 0.155524 O\n0.485974 0.155525 0.557314 O\n0.513425 0.483496 0.861809 O\n0.486575 0.861810 0.483496 O\n0.986576 0.138191 0.516504 O\n0.161011 0.691486 0.694348 O\n0.000000 0.489423 0.489422 O\n0.985974 0.844476 0.442686 O\n0.615511 0.029410 0.735972 O\n",
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"structure_string": "Sr10 B6 Cl2 O18\n1.0\n7.424135 0.000000 0.000000\n0.000000 8.209886 -2.932579\n0.000000 0.006462 8.717924\nSr B Cl O\n10 6 2 18\ndirect\n0.000000 0.760645 0.760645 Sr\n0.062607 0.004588 0.260678 Sr\n0.500000 0.239355 0.239355 Sr\n0.250000 0.365042 0.634958 Sr\n0.750001 0.634958 0.365042 Sr\n0.250000 0.637718 0.362282 Sr\n0.562607 0.995412 0.739321 Sr\n0.750001 0.362282 0.637718 Sr\n0.437393 0.739322 0.995411 Sr\n0.937394 0.260679 0.004588 Sr\n0.528973 0.409347 0.985306 B\n0.971028 0.014693 0.590653 B\n0.000000 0.369446 0.369445 B\n0.471028 0.985307 0.409347 B\n0.500000 0.630555 0.630554 B\n0.028972 0.590654 0.014694 B\n0.750001 0.946922 0.053079 Cl\n0.250000 0.053079 0.946921 Cl\n0.385792 0.970991 0.264396 O\n0.990277 0.478659 0.859804 O\n0.013481 0.153606 0.554121 O\n0.009723 0.859804 0.478659 O\n0.663368 0.696474 0.697132 O\n0.885792 0.029009 0.735603 O\n0.509724 0.140196 0.521341 O\n0.986520 0.554122 0.153606 O\n0.163367 0.303526 0.302868 O\n0.614209 0.264396 0.970990 O\n0.114209 0.735604 0.029009 O\n0.486520 0.445878 0.846393 O\n0.836633 0.302868 0.303526 O\n0.000000 0.508740 0.508739 O\n0.513481 0.846394 0.445878 O\n0.500000 0.491260 0.491260 O\n0.336633 0.697133 0.696473 O\n0.490277 0.521341 0.140196 O\n",
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{
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"updated_at": "2022-09-04T14:36:37.712000Z",
"structure_string": "Sr2 B5 H2 O11\n1.0\n4.021415 4.054197 -3.124082\n-4.021415 4.054197 3.124082\n0.016811 0.000000 6.378080\nSr B H O\n2 5 2 11\ndirect\n0.838086 0.243831 0.086048 Sr\n0.243831 0.838087 0.913951 Sr\n0.749860 0.897658 0.743962 B\n0.897658 0.749860 0.256038 B\n0.653373 0.653373 0.500000 B\n0.809460 0.336791 0.496091 B\n0.336790 0.809460 0.503909 B\n0.301481 0.373652 0.744883 H\n0.373652 0.301482 0.255117 H\n0.497522 0.911251 0.665483 O\n0.911251 0.497523 0.334516 O\n0.899464 0.899464 -0.000000 O\n0.799668 0.693057 0.737061 O\n0.401203 0.690197 0.416209 O\n0.108137 0.825012 0.450104 O\n0.825012 0.108137 0.549896 O\n0.690197 0.401203 0.583791 O\n0.386151 0.243313 0.916092 O\n0.693057 0.799668 0.262939 O\n0.243313 0.386151 0.083908 O\n",
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{
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"structure_string": "Sr8 B4 N8 Cl4\n1.0\n4.161049 -0.000000 0.000000\n-0.000000 9.268974 0.000000\n0.000000 0.000000 12.428391\nSr B N Cl\n8 4 8 4\ndirect\n0.250000 0.882013 0.587069 Sr\n0.250000 0.617986 0.087069 Sr\n0.750000 0.382014 0.912931 Sr\n0.750000 0.117986 0.412931 Sr\n0.750000 0.942194 0.829958 Sr\n0.250000 0.057806 0.170042 Sr\n0.250000 0.442194 0.670042 Sr\n0.750000 0.557805 0.329958 Sr\n0.250000 0.828243 0.333969 B\n0.750000 0.171756 0.666031 B\n0.750000 0.328244 0.166031 B\n0.250000 0.671756 0.833969 B\n0.750000 0.301130 0.714074 N\n0.250000 0.698870 0.285926 N\n0.250000 0.801129 0.785926 N\n0.750000 0.462225 0.122904 N\n0.750000 0.037775 0.622904 N\n0.250000 0.962224 0.377096 N\n0.250000 0.537775 0.877096 N\n0.750000 0.198870 0.214074 N\n0.250000 0.145109 0.937721 Cl\n0.750000 0.854890 0.062279 Cl\n0.250000 0.354891 0.437721 Cl\n0.750000 0.645109 0.562279 Cl\n",
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{
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"created_at": "2022-09-04T14:38:04.669517Z",
"updated_at": "2022-09-04T14:38:04.669542Z",
"structure_string": "Sr8 B4 N8 F4\n1.0\n3.907777 0.000000 0.000000\n0.000000 9.894139 0.000000\n0.000000 0.000000 10.238087\nSr B N F\n8 4 8 4\ndirect\n0.250000 0.677379 0.019529 Sr\n0.750001 0.822622 0.519529 Sr\n0.250000 0.177379 0.480472 Sr\n0.750001 0.322622 0.980472 Sr\n0.250000 0.526126 0.660904 Sr\n0.750001 0.473874 0.339096 Sr\n0.250000 0.026126 0.839096 Sr\n0.750001 0.973874 0.160904 Sr\n0.250000 0.228634 0.172917 B\n0.750001 0.771366 0.827083 B\n0.250000 0.728634 0.327083 B\n0.750001 0.271366 0.672917 B\n0.250000 0.647252 0.433394 N\n0.750001 0.352748 0.566606 N\n0.250000 0.147252 0.066606 N\n0.750001 0.182970 0.771133 N\n0.250000 0.317030 0.271133 N\n0.750001 0.682970 0.728868 N\n0.250000 0.817030 0.228868 N\n0.750001 0.852748 0.933395 N\n0.250000 0.453739 0.898396 F\n0.750001 0.546261 0.101604 F\n0.750001 0.046261 0.398396 F\n0.250000 0.953739 0.601604 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"B",
"N",
"F"
],
"chemical_system": "B-F-N-Sr",
"density": 3.9107086229597545,
"density_atomic": 0.06062959206769227,
"volume": 395.84630510467997,
"volume_molar": 9.932675702776207,
"formula_full": "Sr8 B4 N8 F4",
"formula_reduced": "Sr2BN2F",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 2.158306997638889,
"spacegroup": 62
},
{
"id": "jvasp-21370",
"created_at": "2022-09-04T14:37:50.218487Z",
"updated_at": "2022-09-04T14:37:50.218505Z",
"structure_string": "Sr3 B3 P3 O15\n1.0\n3.441639 -5.961093 0.000000\n3.441639 5.961093 -0.000000\n0.000000 0.000000 6.857818\nSr B P O\n3 3 3 15\ndirect\n0.000000 0.605448 0.166667 Sr\n0.605448 0.000000 0.833333 Sr\n0.394552 0.394552 0.500000 Sr\n0.900748 0.900748 0.500000 B\n0.000000 0.099252 0.166667 B\n0.099252 0.000000 0.833333 B\n0.000000 0.593479 0.666667 P\n0.593479 0.000000 0.333333 P\n0.406521 0.406521 0.000000 P\n0.588239 0.450970 0.146481 O\n0.187867 0.338540 0.127597 O\n0.661460 0.849327 0.460930 O\n0.150673 0.812133 0.794264 O\n0.849327 0.661460 0.539070 O\n0.812133 0.150673 0.205737 O\n0.044044 0.000000 0.333333 O\n0.137269 0.549030 0.520185 O\n0.411762 0.862731 0.186852 O\n0.450970 0.588239 0.853519 O\n0.549030 0.137269 0.479815 O\n0.955956 0.955956 0.000000 O\n0.000000 0.044044 0.666667 O\n0.338540 0.187867 0.872403 O\n0.862731 0.411762 0.813148 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "B-O-P-Sr",
"density": 3.707178700820063,
"density_atomic": 0.0852911713953102,
"volume": 281.3890301583976,
"volume_molar": 7.060684783057314,
"formula_full": "Sr3 B3 P3 O15",
"formula_reduced": "SrBPO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.401707736666667,
"spacegroup": 152
}
]
}