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{
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"updated_at": "2022-09-04T14:37:33.910339Z",
"structure_string": "Sr10 As6\n1.0\n4.504721 -7.802406 -0.000000\n4.504721 7.802406 0.000000\n-0.000000 -0.000000 7.211319\nSr As\n10 6\ndirect\n-0.000000 0.256403 0.750000 Sr\n-0.000000 0.743597 0.250000 Sr\n0.256403 0.256403 0.250000 Sr\n0.256403 -0.000000 0.750000 Sr\n0.743597 0.743597 0.750000 Sr\n0.743597 -0.000000 0.250000 Sr\n0.333333 0.666667 0.500000 Sr\n0.666667 0.333333 0.000000 Sr\n0.666667 0.333333 0.500000 Sr\n0.333333 0.666667 0.000000 Sr\n0.609201 -0.000000 0.750000 As\n0.609201 0.609201 0.250000 As\n-0.000000 0.390799 0.250000 As\n-0.000000 0.609201 0.750000 As\n0.390799 0.390799 0.750000 As\n0.390799 -0.000000 0.250000 As\n",
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{
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"created_at": "2022-09-04T14:35:58.274612Z",
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"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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"structure_string": "Sr10 As6 H2\n1.0\n4.480870 -7.761094 -0.000000\n4.480870 7.761094 -0.000000\n-0.000000 0.000000 7.059221\nSr As H\n10 6 2\ndirect\n0.000000 0.248586 0.750000 Sr\n0.666667 0.333333 0.000000 Sr\n0.333333 0.666667 0.000000 Sr\n0.666667 0.333333 0.500000 Sr\n0.248586 0.000000 0.750000 Sr\n0.333333 0.666667 0.500000 Sr\n0.248586 0.248586 0.250000 Sr\n0.751414 0.751414 0.750000 Sr\n0.751414 0.000000 0.250000 Sr\n0.000000 0.751414 0.250000 Sr\n0.391978 0.000000 0.250000 As\n0.000000 0.608022 0.750000 As\n0.391978 0.391978 0.750000 As\n0.608022 0.608022 0.250000 As\n0.000000 0.391978 0.250000 As\n0.608022 0.000000 0.750000 As\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
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{
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"created_at": "2022-09-04T14:37:32.969555Z",
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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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"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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"formula_full": "Sr10 Cr6 O24 F2",
"formula_reduced": "Sr5Cr3O12F",
"formula_anonymous": "AB3C5D12",
"energy_above_hull": 2.2996345729761907,
"spacegroup": 176
},
{
"id": "jvasp-86306",
"created_at": "2022-09-04T14:35:49.211021Z",
"updated_at": "2022-09-04T14:35:49.211057Z",
"structure_string": "Sr10 In6\n1.0\n7.870072 0.000000 -3.697592\n-1.737238 7.675939 -3.697592\n0.004624 0.005787 10.234093\nSr In\n10 6\ndirect\n0.028005 0.528006 0.707618 Sr\n0.320388 0.820388 0.292382 Sr\n0.971994 0.471995 0.292382 Sr\n0.500000 0.500000 0.000000 Sr\n0.820387 0.971995 0.292382 Sr\n0.528005 0.679612 0.707618 Sr\n0.679612 0.179612 0.707618 Sr\n0.179612 0.028005 0.707618 Sr\n0.471995 0.320388 0.292382 Sr\n0.000000 0.000000 0.000000 Sr\n0.118071 0.381929 0.000000 In\n0.618071 0.118071 0.000000 In\n0.881929 0.618071 0.000000 In\n0.749999 0.750000 0.500000 In\n0.381929 0.881929 0.000000 In\n0.250000 0.250000 0.500000 In\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
"chemical_system": "In-Sr",
"density": 4.201431537984937,
"density_atomic": 0.025865677894680514,
"volume": 618.5803467107479,
"volume_molar": 23.28236199538579,
"formula_full": "Sr10 In6",
"formula_reduced": "Sr5In3",
"formula_anonymous": "A3B5",
"energy_above_hull": null,
"spacegroup": 140
},
{
"id": "jvasp-86909",
"created_at": "2022-09-04T14:36:11.553636Z",
"updated_at": "2022-09-04T14:36:11.553665Z",
"structure_string": "Sr10 In6\n1.0\n7.870113 0.000000 -3.697611\n-1.737247 7.675979 -3.697611\n0.005210 0.006521 10.235394\nSr In\n10 6\ndirect\n0.028032 0.528032 0.707660 Sr\n0.320372 0.820373 0.292339 Sr\n0.971967 0.471968 0.292339 Sr\n0.500000 0.500000 -0.000000 Sr\n0.820372 0.971968 0.292339 Sr\n0.528032 0.679627 0.707660 Sr\n0.679627 0.179627 0.707660 Sr\n0.179627 0.028032 0.707660 Sr\n0.471967 0.320373 0.292339 Sr\n0.000000 0.000000 0.000000 Sr\n0.118081 0.381919 0.000000 In\n0.618081 0.118081 -0.000000 In\n0.881918 0.618081 -0.000000 In\n0.749999 0.750000 0.500000 In\n0.381918 0.881919 0.000000 In\n0.250000 0.250000 0.500000 In\n",
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"elements": [
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"chemical_system": "In-Sr",
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"formula_full": "Sr10 In6",
"formula_reduced": "Sr5In3",
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]
}