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{
"id": "jvasp-14750",
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{
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{
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"structure_string": "Sr8 Ta4 N12\n1.0\n6.011381 0.000000 0.244868\n3.005690 5.643799 0.122434\n0.017957 0.000000 12.599829\nSr Ta N\n8 4 12\ndirect\n0.846562 0.767824 0.076776 Sr\n0.056321 0.403863 0.358643 Sr\n0.943679 0.596137 0.641357 Sr\n0.460184 0.596137 0.858643 Sr\n0.614387 0.232176 0.576776 Sr\n0.153438 0.232176 0.923224 Sr\n0.385613 0.767824 0.423224 Sr\n0.539816 0.403863 0.141357 Sr\n0.768150 0.997306 0.836441 Ta\n0.231850 0.002694 0.163558 Ta\n0.765455 0.002694 0.336442 Ta\n0.234545 0.997306 0.663558 Ta\n0.500456 0.999088 0.750000 N\n0.804181 0.812889 0.460303 N\n0.617070 0.187111 0.960304 N\n0.004986 0.326825 0.125538 N\n0.668189 0.326825 0.374462 N\n0.995014 0.673175 0.874462 N\n0.331811 0.673175 0.625538 N\n0.087008 0.825984 0.250000 N\n0.912992 0.174016 0.750000 N\n0.499544 0.000912 0.250000 N\n0.382930 0.812889 0.039696 N\n0.195819 0.187111 0.539697 N\n",
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{
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"created_at": "2022-09-04T14:38:19.984303Z",
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"structure_string": "Sr8 Sn4 S12 F8\n1.0\n5.966276 -0.000000 0.000000\n-0.000000 5.951323 0.000000\n0.000000 0.000000 19.008294\nSr Sn S F\n8 4 12 8\ndirect\n0.246771 0.497318 0.073877 Sr\n0.746771 0.002682 0.426123 Sr\n0.253229 0.997318 0.926123 Sr\n0.753230 0.502681 0.573877 Sr\n0.246771 0.497318 0.426123 Sr\n0.746771 0.002682 0.073877 Sr\n0.253229 0.997318 0.573877 Sr\n0.753230 0.502681 0.926123 Sr\n0.156958 0.568996 0.750000 Sn\n0.656958 0.931003 0.750000 Sn\n0.843043 0.431003 0.250000 Sn\n0.343042 0.068996 0.250000 Sn\n0.744585 0.519026 0.750000 S\n0.257200 0.487743 0.631746 S\n0.757200 0.012256 0.868253 S\n0.242801 0.987743 0.368253 S\n0.742801 0.512256 0.131746 S\n0.244585 0.980973 0.750000 S\n0.257200 0.487743 0.868253 S\n0.255416 0.480973 0.250000 S\n0.757200 0.012256 0.631746 S\n0.242801 0.987743 0.131746 S\n0.742801 0.512256 0.368253 S\n0.755416 0.019027 0.250000 S\n0.000789 0.752529 0.499661 F\n0.500789 0.747470 0.499661 F\n0.000789 0.752529 0.000338 F\n0.999212 0.247470 0.500338 F\n0.499212 0.252530 0.999661 F\n0.499212 0.252530 0.500338 F\n0.999212 0.247470 0.999661 F\n0.500789 0.747470 0.000338 F\n",
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{
"id": "jvasp-19108",
"created_at": "2022-09-04T14:37:06.055324Z",
"updated_at": "2022-09-04T14:37:06.055352Z",
"structure_string": "Sr8 Sn4 O16\n1.0\n5.834021 0.000000 0.000000\n0.000000 5.834021 0.000000\n0.000000 0.000000 12.530012\nSr Sn O\n8 4 16\ndirect\n0.762740 0.262740 0.103249 Sr\n0.237260 0.262740 0.603249 Sr\n0.762740 0.737260 0.603249 Sr\n0.262740 0.237260 0.896750 Sr\n0.737260 0.762740 0.896750 Sr\n0.237260 0.737260 0.103249 Sr\n0.262740 0.762740 0.396751 Sr\n0.737260 0.237260 0.396751 Sr\n0.250000 0.750000 0.750000 Sn\n0.750000 0.750000 0.250000 Sn\n0.250000 0.250000 0.250000 Sn\n0.750000 0.250000 0.750000 Sn\n0.000000 0.000000 0.250000 O\n0.500000 0.500000 0.750000 O\n0.790887 0.290887 0.586308 O\n0.209113 0.709113 0.586308 O\n0.290887 0.790887 0.913692 O\n0.790887 0.709113 0.086308 O\n0.209113 0.290887 0.086308 O\n0.000000 0.500000 0.278687 O\n0.290887 0.209113 0.413692 O\n0.709113 0.209113 0.913692 O\n0.500000 0.000000 0.721313 O\n0.500000 0.000000 0.221313 O\n0.000000 0.000000 0.750000 O\n0.000000 0.500000 0.778687 O\n0.709113 0.790887 0.413692 O\n0.500000 0.500000 0.250000 O\n",
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{
"id": "jvasp-9179",
"created_at": "2022-09-04T14:37:13.909134Z",
"updated_at": "2022-09-04T14:37:13.909146Z",
"structure_string": "Sr8 Sn4\n1.0\n5.373053 -0.000000 0.000000\n-0.000000 8.309004 0.000000\n0.000000 0.000000 10.063290\nSr Sn\n8 4\ndirect\n0.250000 0.479296 0.182992 Sr\n0.750000 0.520703 0.817008 Sr\n0.250000 0.979296 0.317008 Sr\n0.750000 0.020703 0.682992 Sr\n0.750000 0.157914 0.074406 Sr\n0.250000 0.842085 0.925594 Sr\n0.750000 0.657914 0.425594 Sr\n0.250000 0.342085 0.574406 Sr\n0.250000 0.750459 0.605270 Sn\n0.750000 0.249541 0.394730 Sn\n0.250000 0.250459 0.894730 Sn\n0.750000 0.749540 0.105270 Sn\n",
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"formula_full": "Sr8 Sn4",
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},
{
"id": "jvasp-116740",
"created_at": "2022-09-04T14:38:44.276919Z",
"updated_at": "2022-09-04T14:38:44.276943Z",
"structure_string": "Sr8 Sn2 N8\n1.0\n6.325447 -0.012103 1.204119\n2.093512 5.784635 2.083754\n0.033903 0.002641 9.586341\nSr Sn N\n8 2 8\ndirect\n0.773338 0.576300 0.175404 Sr\n0.226662 0.423699 0.824595 Sr\n0.740226 0.230109 0.979592 Sr\n0.259774 0.769891 0.020407 Sr\n0.727835 0.487696 0.569865 Sr\n0.272165 0.512304 0.430135 Sr\n0.228733 0.957600 0.609272 Sr\n0.771267 0.042400 0.390727 Sr\n0.286188 0.150672 0.243535 Sn\n0.713812 0.849328 0.756464 Sn\n0.979865 0.700579 0.607375 N\n0.020135 0.299420 0.392625 N\n0.897569 0.831842 0.924087 N\n0.102431 0.168157 0.075912 N\n0.512243 0.628596 0.805943 N\n0.487757 0.371403 0.194057 N\n0.496728 0.818911 0.366550 N\n0.503272 0.181089 0.633450 N\n",
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{
"id": "jvasp-95486",
"created_at": "2022-09-04T14:35:53.855932Z",
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"structure_string": "Sr8 Si8 O24\n1.0\n6.114413 0.000000 0.000000\n0.000000 7.462506 -0.832849\n0.000000 -0.025375 12.165794\nSr Si O\n8 8 24\ndirect\n0.408112 0.584198 0.840683 Sr\n0.091888 0.084198 0.340683 Sr\n0.598893 0.910390 0.125606 Sr\n0.901107 0.410389 0.625606 Sr\n0.908112 0.915801 0.659317 Sr\n0.591887 0.415802 0.159317 Sr\n0.401107 0.089610 0.874394 Sr\n0.098893 0.589611 0.374394 Sr\n0.850757 0.331619 0.881390 Si\n0.088145 0.248527 0.092302 Si\n0.588144 0.251473 0.407698 Si\n0.411854 0.748527 0.592302 Si\n0.350757 0.168380 0.618610 Si\n0.911855 0.751472 0.907697 Si\n0.149243 0.668381 0.118610 Si\n0.649242 0.831620 0.381390 Si\n0.616941 0.657030 0.648037 O\n0.129105 0.148315 0.546671 O\n0.370895 0.648316 0.046671 O\n0.439388 0.773619 0.457551 O\n0.883059 0.157030 0.148037 O\n0.676092 0.701240 0.267830 O\n0.587199 0.037203 0.343732 O\n0.825673 0.344656 0.399307 O\n0.116941 0.842970 0.851962 O\n0.176092 0.798761 0.232170 O\n0.870894 0.851684 0.453329 O\n0.412800 0.962797 0.656267 O\n0.087199 0.462797 0.156267 O\n0.823907 0.201239 0.767829 O\n0.674326 0.844656 0.899307 O\n0.174326 0.655344 0.600692 O\n0.939388 0.726382 0.042449 O\n0.912800 0.537203 0.843732 O\n0.323908 0.298760 0.732170 O\n0.325673 0.155344 0.100693 O\n0.060612 0.273618 0.957551 O\n0.560612 0.226381 0.542449 O\n0.629105 0.351684 0.953329 O\n0.383059 0.342970 0.351963 O\n",
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{
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"structure_string": "Sr8 Si4 O16\n1.0\n0.000000 5.712337 0.003258\n7.127290 0.000000 0.000000\n0.000000 -5.141627 -9.775975\nSr Si O\n8 4 16\ndirect\n0.027950 0.499856 0.801957 Sr\n0.972049 -0.000144 0.698043 Sr\n0.972049 0.500144 0.198043 Sr\n0.027951 0.000144 0.301957 Sr\n0.311795 0.157458 0.076408 Sr\n0.688205 0.657458 0.423592 Sr\n0.688205 0.842542 0.923592 Sr\n0.311794 0.342542 0.576408 Sr\n0.340515 0.779110 0.581482 Si\n0.659484 0.279110 0.918517 Si\n0.659485 0.220890 0.418518 Si\n0.340515 0.720890 0.081482 Si\n0.710908 0.505146 0.930910 O\n0.289091 0.005147 0.569089 O\n0.246436 0.680451 0.428925 O\n0.753564 0.180451 0.071075 O\n0.753563 0.319549 0.571074 O\n0.246436 0.819549 0.928925 O\n0.153973 0.676046 0.640656 O\n0.343896 0.267176 0.320125 O\n0.846026 0.323954 0.359343 O\n0.153974 0.823954 0.140656 O\n0.656103 0.732824 0.679874 O\n0.343896 0.232824 0.820125 O\n0.710908 0.994853 0.430910 O\n0.656104 0.767176 0.179874 O\n0.846026 0.176046 0.859343 O\n0.289092 0.494853 0.069089 O\n",
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{
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"created_at": "2022-09-04T14:37:27.746306Z",
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"structure_string": "Sr8 Si4\n1.0\n5.129226 0.000000 0.000000\n0.000000 8.051020 0.000000\n0.000000 0.000000 9.564604\nSr Si\n8 4\ndirect\n0.750001 0.980907 0.824131 Sr\n0.250000 0.019093 0.175869 Sr\n0.750001 0.480907 0.675869 Sr\n0.250000 0.519093 0.324131 Sr\n0.250000 0.652236 0.922065 Sr\n0.750001 0.347764 0.077935 Sr\n0.250000 0.152236 0.577935 Sr\n0.750001 0.847764 0.422065 Sr\n0.250000 0.252087 0.897583 Si\n0.750001 0.747913 0.102417 Si\n0.250000 0.752087 0.602417 Si\n0.750001 0.247913 0.397583 Si\n",
"nsites": 12,
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"elements": [
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"volume": 394.975115103684,
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"formula_full": "Sr8 Si4",
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{
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"created_at": "2022-09-04T14:38:36.776775Z",
"updated_at": "2022-09-04T14:38:36.776812Z",
"structure_string": "Sr8 Sb4 N12\n1.0\n6.538267 -0.015835 -0.000376\n-10.409610 5.284792 -0.000000\n0.000436 0.000859 12.413127\nSr Sb N\n8 4 12\ndirect\n0.499995 0.037571 0.855159 Sr\n0.500005 0.537576 0.644841 Sr\n0.500004 0.962428 0.144841 Sr\n0.499994 0.462423 0.355159 Sr\n0.500060 0.866824 0.575127 Sr\n0.499940 0.366764 0.924873 Sr\n0.499940 0.133175 0.424873 Sr\n0.500059 0.633234 0.075127 Sr\n0.499936 0.753687 0.340495 Sb\n0.500063 0.253750 0.159505 Sb\n0.500063 0.246312 0.659505 Sb\n0.499937 0.746249 0.840495 Sb\n0.000001 0.069351 0.750000 N\n0.000000 0.569437 0.750000 N\n-0.000000 0.430563 0.250000 N\n0.500193 0.075595 0.642164 N\n0.499807 0.575402 0.857836 N\n0.499806 0.924404 0.357836 N\n0.500192 0.424597 0.142164 N\n0.499922 0.153148 0.028190 N\n0.500077 0.653225 0.471810 N\n0.500078 0.846851 0.971810 N\n0.499922 0.346774 0.528190 N\n-0.000000 0.930649 0.250000 N\n",
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"density": 5.275207326236413,
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{
"id": "jvasp-96784",
"created_at": "2022-09-04T14:36:01.395253Z",
"updated_at": "2022-09-04T14:36:01.395273Z",
"structure_string": "Sr8 Rh4 F28\n1.0\n5.526801 0.011828 0.000000\n-0.129647 8.670283 0.000000\n0.000000 0.000000 11.735853\nSr Rh F\n8 4 28\ndirect\n0.773984 0.845581 0.559642 Sr\n0.226015 0.654418 0.059642 Sr\n0.226015 0.154419 0.440357 Sr\n0.773984 0.345581 0.940357 Sr\n0.234983 0.554792 0.707742 Sr\n0.765016 0.945208 0.207742 Sr\n0.765017 0.445208 0.292258 Sr\n0.234983 0.054792 0.792258 Sr\n0.687963 0.320835 0.632556 Rh\n0.312037 0.179165 0.132557 Rh\n0.687963 0.820835 0.867443 Rh\n0.312036 0.679165 0.367443 Rh\n0.761982 0.043100 0.835359 F\n0.418872 0.396977 0.101345 F\n0.238017 0.956900 0.164641 F\n0.761982 0.543099 0.664641 F\n0.238018 0.456900 0.335359 F\n0.010723 0.212617 0.226739 F\n0.514411 0.687010 0.223694 F\n0.514411 0.187010 0.276306 F\n0.485588 0.312990 0.776306 F\n0.989277 0.287383 0.726739 F\n0.581127 0.103023 0.601345 F\n0.485588 0.812990 0.723693 F\n0.581127 0.603023 0.898655 F\n0.866754 0.824498 0.015697 F\n0.617179 0.126045 0.053966 F\n0.382820 0.373955 0.553966 F\n0.382820 0.873955 0.946034 F\n0.617179 0.626045 0.446034 F\n0.010722 0.712617 0.273261 F\n0.133245 0.675501 0.515697 F\n0.133245 0.175501 0.984303 F\n0.866755 0.324499 0.484303 F\n0.894101 0.489114 0.105448 F\n0.105898 0.010886 0.605448 F\n0.105898 0.510885 0.894551 F\n0.894101 0.989114 0.394552 F\n0.418872 0.896977 0.398655 F\n0.989277 0.787383 0.773261 F\n",
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"elements": [
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"F"
],
"chemical_system": "F-Rh-Sr",
"density": 4.85575944417291,
"density_atomic": 0.07112533614054221,
"volume": 562.3875002989204,
"volume_molar": 8.466941721161602,
"formula_full": "Sr8 Rh4 F28",
"formula_reduced": "Sr2RhF7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 0.0,
"spacegroup": 14
}
]
}