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{
"id": "jvasp-122041",
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{
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"structure_string": "Sr10 P6 O24 F2\n1.0\n4.887334 -8.465111 -0.000000\n4.887334 8.465111 -0.000000\n0.000000 -0.000000 7.309564\nSr P O F\n10 6 24 2\ndirect\n0.254656 0.240330 0.250000 Sr\n0.759670 0.014326 0.250000 Sr\n0.666667 0.333333 0.500039 Sr\n0.666667 0.333333 0.999960 Sr\n0.014326 0.254656 0.750000 Sr\n0.985673 0.745343 0.250000 Sr\n0.333333 0.666667 0.499960 Sr\n0.333333 0.666667 0.000039 Sr\n0.240330 0.985673 0.750000 Sr\n0.745343 0.759669 0.750000 Sr\n0.400146 0.368268 0.750000 P\n0.031878 0.400146 0.250000 P\n0.368268 0.968121 0.250000 P\n0.968121 0.599853 0.750000 P\n0.599853 0.631731 0.250000 P\n0.631732 0.031878 0.750000 P\n0.260436 0.915234 0.078093 O\n0.583818 0.464547 0.750000 O\n0.330602 0.480582 0.750000 O\n0.119271 0.583818 0.250000 O\n0.480582 0.149980 0.250000 O\n0.345202 0.260436 0.578093 O\n0.345202 0.260436 0.921906 O\n0.084766 0.345202 0.078093 O\n0.084766 0.345202 0.421907 O\n0.464547 0.880729 0.250000 O\n0.850019 0.330602 0.250000 O\n0.260436 0.915234 0.421907 O\n0.654797 0.739563 0.421907 O\n0.739563 0.084766 0.921906 O\n0.149980 0.669398 0.750000 O\n0.535452 0.119271 0.750000 O\n0.915233 0.654797 0.578093 O\n0.915233 0.654797 0.921906 O\n0.654797 0.739563 0.078093 O\n0.519417 0.850019 0.750000 O\n0.880729 0.416181 0.750000 O\n0.669397 0.519417 0.250000 O\n0.416182 0.535452 0.250000 O\n0.739563 0.084766 0.578093 O\n0.000000 0.000000 0.250000 F\n0.000000 0.000000 0.750000 F\n",
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{
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"structure_string": "Sr10 P6 Cl2 O24\n1.0\n4.961990 -8.594418 0.000000\n4.961990 8.594418 0.000000\n-0.000000 -0.000000 7.215029\nSr P Cl O\n10 6 2 24\ndirect\n0.990853 0.743252 0.750000 Sr\n0.333333 0.666667 0.498889 Sr\n0.333333 0.666667 0.001111 Sr\n0.256748 0.247599 0.750000 Sr\n0.247599 0.990853 0.250000 Sr\n0.752401 0.009147 0.750000 Sr\n0.743252 0.752401 0.250000 Sr\n0.666667 0.333333 0.998889 Sr\n0.666667 0.333333 0.501111 Sr\n0.009147 0.256748 0.250000 Sr\n0.372131 0.965593 0.750000 P\n0.965593 0.593461 0.250000 P\n0.406539 0.372131 0.250000 P\n0.593461 0.627869 0.750000 P\n0.627869 0.034407 0.250000 P\n0.034407 0.406539 0.750000 P\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.910436 0.644269 0.424100 O\n0.119715 0.587774 0.750000 O\n0.145112 0.664464 0.250000 O\n0.266167 0.910436 0.575900 O\n0.266167 0.910436 0.924100 O\n0.355731 0.266167 0.075900 O\n0.355731 0.266167 0.424100 O\n0.412226 0.531942 0.750000 O\n0.335537 0.480649 0.250000 O\n0.910436 0.644269 0.075900 O\n0.089564 0.355731 0.575900 O\n0.880285 0.412226 0.250000 O\n0.664464 0.519352 0.750000 O\n0.587774 0.468059 0.250000 O\n0.644269 0.733833 0.575900 O\n0.644269 0.733833 0.924100 O\n0.733833 0.089564 0.075900 O\n0.733833 0.089564 0.424100 O\n0.854888 0.335537 0.750000 O\n0.480649 0.145112 0.750000 O\n0.519352 0.854888 0.250000 O\n0.468059 0.880285 0.750000 O\n0.089564 0.355731 0.924100 O\n0.531942 0.119715 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:38:46.015921Z",
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"structure_string": "Sr10 Mn1 N8\n1.0\n10.520505 0.065425 4.641378\n1.103918 4.757246 -0.000000\n-0.041239 0.009569 8.447312\nSr Mn N\n10 1 8\ndirect\n0.414113 0.792945 0.714661 Sr\n0.388280 0.805862 0.140130 Sr\n0.190622 0.404690 0.059894 Sr\n0.809377 0.595312 0.940106 Sr\n0.287146 0.356427 0.470811 Sr\n0.611719 0.194140 0.859870 Sr\n0.943030 0.028486 0.225963 Sr\n0.056969 0.971516 0.774038 Sr\n0.585887 0.207057 0.285340 Sr\n0.712853 0.643575 0.529190 Sr\n-0.000000 0.500000 0.500000 Mn\n0.960501 0.519750 0.323932 N\n0.185048 0.907477 0.961707 N\n0.814951 0.092525 0.038293 N\n0.390532 0.804734 0.440145 N\n0.609467 0.195268 0.559855 N\n0.611383 0.694309 0.859517 N\n0.388616 0.305693 0.140484 N\n0.039498 0.480252 0.676068 N\n",
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{
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"created_at": "2022-09-04T14:35:49.211021Z",
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"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",
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"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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{
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"structure_string": "Sr10 Bi6\n1.0\n4.858388 -8.414976 -0.000000\n4.858388 8.414976 0.000000\n0.000000 0.000000 7.478057\nSr Bi\n10 6\ndirect\n0.333333 0.666667 0.000000 Sr\n0.666667 0.333333 0.500000 Sr\n0.666667 0.333333 0.000000 Sr\n0.333333 0.666667 0.500000 Sr\n0.748321 -0.000000 0.250000 Sr\n0.748321 0.748321 0.750000 Sr\n-0.000000 0.251680 0.750000 Sr\n-0.000000 0.748321 0.250000 Sr\n0.251680 0.251680 0.250000 Sr\n0.251680 -0.000000 0.750000 Sr\n0.390298 -0.000000 0.250000 Bi\n0.390298 0.390298 0.750000 Bi\n-0.000000 0.609703 0.750000 Bi\n-0.000000 0.390298 0.250000 Bi\n0.609703 0.609703 0.250000 Bi\n0.609703 -0.000000 0.750000 Bi\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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{
"id": "jvasp-87243",
"created_at": "2022-09-04T14:35:59.234541Z",
"updated_at": "2022-09-04T14:35:59.234560Z",
"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",
"nsites": 36,
"nelements": 4,
"elements": [
"Sr",
"B",
"Br",
"O"
],
"chemical_system": "B-Br-O-Sr",
"density": 4.243838801148533,
"density_atomic": 0.06624495535309238,
"volume": 543.4376068051721,
"volume_molar": 9.090716006828558,
"formula_full": "Sr10 B6 Br2 O18",
"formula_reduced": "Sr5B3BrO9",
"formula_anonymous": "AB3C5D9",
"energy_above_hull": 2.082214161388889,
"spacegroup": 20
},
{
"id": "jvasp-22974",
"created_at": "2022-09-04T14:37:32.969555Z",
"updated_at": "2022-09-04T14:37:32.969582Z",
"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",
"nsites": 42,
"nelements": 4,
"elements": [
"Sr",
"As",
"O",
"F"
],
"chemical_system": "As-F-O-Sr",
"density": 4.428080791139224,
"density_atomic": 0.06408344628652737,
"volume": 655.3954637865644,
"volume_molar": 9.397342229495651,
"formula_full": "Sr10 As6 O24 F2",
"formula_reduced": "Sr5As3O12F",
"formula_anonymous": "AB3C5D12",
"energy_above_hull": 1.8629290039285715,
"spacegroup": 176
}
]
}