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{
"id": "jvasp-85508",
"created_at": "2022-09-04T14:35:42.869843Z",
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"structure_string": "Si4 H4 O10\n1.0\n-3.243161 7.093933 1.784433\n3.106665 -7.509089 2.949878\n3.080188 7.490250 -3.083996\nSi H O\n4 4 10\ndirect\n0.654219 0.139425 0.717155 Si\n0.356979 0.880144 0.325852 Si\n0.844179 0.055065 0.017918 Si\n0.156335 0.958400 0.000217 Si\n0.140140 0.613421 0.484873 H\n0.667995 0.841886 0.647433 H\n0.464554 0.457156 0.657679 H\n0.166779 0.043701 0.325788 H\n0.308973 0.096263 0.462756 O\n0.730813 -0.049933 0.589809 O\n0.926966 0.518167 0.764610 O\n0.698913 0.069332 0.251478 O\n0.352220 0.847430 0.510624 O\n0.510412 0.175686 0.949323 O\n0.067220 0.051965 -0.027313 O\n0.576587 0.721385 0.786954 O\n0.069695 0.444404 0.102478 O\n0.116615 0.054561 0.251637 O\n",
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{
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"updated_at": "2022-09-04T14:38:08.525625Z",
"structure_string": "Li4 Ge4 O10\n1.0\n5.007285 0.001625 -0.000641\n-0.001757 5.548069 -2.187817\n0.000879 0.055061 8.268193\nLi Ge O\n4 4 10\ndirect\n0.605795 0.703472 0.110488 Li\n0.105794 0.592983 0.889511 Li\n0.105786 0.403220 0.110487 Li\n0.605787 0.292733 0.889512 Li\n0.100210 0.013659 0.708482 Ge\n0.100218 0.982546 0.291511 Ge\n0.600210 0.305178 0.291518 Ge\n0.600218 0.691034 0.708488 Ge\n0.498720 0.498128 0.499998 O\n0.955177 0.746476 0.731027 O\n0.455176 0.015449 0.268972 O\n0.455178 0.980778 0.731031 O\n0.955179 0.249745 0.268968 O\n0.989463 0.723554 0.131425 O\n0.989456 0.272669 0.868565 O\n0.489455 0.404104 0.131434 O\n0.489463 0.592130 0.868574 O\n-0.001281 0.998130 0.500001 O\n",
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"spacegroup": 37
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{
"id": "jvasp-96854",
"created_at": "2022-09-04T14:36:08.310065Z",
"updated_at": "2022-09-04T14:36:08.310081Z",
"structure_string": "Ce4 Zn4 Cu10\n1.0\n5.071037 -0.024000 11.957633\n2.411350 4.461096 11.957633\n-0.040471 -0.024000 12.988410\nCe Zn Cu\n4 4 10\ndirect\n0.945238 0.945238 0.945236 Ce\n0.152983 0.152983 0.152983 Ce\n0.847017 0.847017 0.847015 Ce\n0.054762 0.054762 0.054762 Ce\n0.500000 -0.000000 0.500000 Zn\n0.500000 0.500000 0.499999 Zn\n0.500000 0.500000 -0.000001 Zn\n-0.000000 0.500000 0.500000 Zn\n0.388439 0.388439 0.388438 Cu\n0.110589 0.608469 0.608468 Cu\n0.391531 0.889412 0.391530 Cu\n0.391531 0.391531 0.889411 Cu\n0.608469 0.110589 0.608468 Cu\n0.608469 0.608469 0.110588 Cu\n0.889412 0.391531 0.391530 Cu\n0.722725 0.722725 0.722723 Cu\n0.277276 0.277276 0.277275 Cu\n0.611561 0.611561 0.611560 Cu\n",
"nsites": 18,
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{
"id": "jvasp-11667",
"created_at": "2022-09-04T14:38:13.729366Z",
"updated_at": "2022-09-04T14:38:13.729385Z",
"structure_string": "Sr4 Mn4 O10\n1.0\n3.816492 0.000000 0.000000\n0.000000 5.538927 0.000000\n0.000000 -0.000000 10.889500\nSr Mn O\n4 4 10\ndirect\n0.000000 0.215138 0.866815 Sr\n0.000000 0.784862 0.133185 Sr\n0.000000 0.715139 0.633185 Sr\n0.000000 0.284862 0.366815 Sr\n0.500000 0.239592 0.623746 Mn\n0.500000 0.760408 0.376254 Mn\n0.500000 0.739592 0.876254 Mn\n0.500000 0.260408 0.123746 Mn\n0.000000 0.798071 0.398778 O\n0.000000 0.201930 0.601222 O\n0.500000 0.528987 0.233351 O\n0.500000 0.471014 0.766649 O\n0.500000 0.500000 0.500000 O\n0.500000 0.971014 0.733351 O\n0.500000 0.000000 0.000000 O\n0.000000 0.298071 0.101222 O\n0.500000 0.028987 0.266649 O\n0.000000 0.701930 0.898778 O\n",
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{
"id": "jvasp-50462",
"created_at": "2022-09-04T14:37:38.115177Z",
"updated_at": "2022-09-04T14:37:38.115201Z",
"structure_string": "Li4 Zr4 O10\n1.0\n4.487152 3.267030 0.967316\n-4.487152 3.267030 -0.967316\n1.564479 0.000000 7.454693\nLi Zr O\n4 4 10\ndirect\n0.785294 0.814472 0.455218 Li\n0.185528 0.214706 -0.044781 Li\n0.814472 0.785294 0.044781 Li\n0.214706 0.185528 0.544781 Li\n0.221343 0.718846 0.621678 Zr\n0.281154 0.778657 0.121679 Zr\n0.718846 0.221343 0.878321 Zr\n0.778657 0.281154 0.378321 Zr\n0.365247 0.926375 0.871150 O\n0.500000 0.500000 0.000000 O\n0.023591 0.023591 0.250000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.634753 0.073625 0.128850 O\n0.926375 0.365247 0.628849 O\n0.073625 0.634753 0.371150 O\n0.976409 0.976409 0.750000 O\n0.500000 0.000000 0.500000 O\n",
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{
"id": "jvasp-12940",
"created_at": "2022-09-04T14:37:14.919271Z",
"updated_at": "2022-09-04T14:37:14.919293Z",
"structure_string": "Ba4 Bi4 O10\n1.0\n0.000000 6.157502 0.033895\n7.627350 0.000000 0.000000\n0.000000 -1.381456 -7.338599\nBa Bi O\n4 4 10\ndirect\n0.222435 0.924417 0.866227 Ba\n0.277564 0.424417 0.133772 Ba\n0.777564 0.075583 0.133772 Ba\n0.722435 0.575583 0.866227 Ba\n0.278647 0.877023 0.372590 Bi\n0.221352 0.377023 0.627410 Bi\n0.721352 0.122977 0.627410 Bi\n0.778647 0.622977 0.372589 Bi\n0.747312 0.910797 0.811238 O\n0.752686 0.410797 0.188761 O\n0.252687 0.089203 0.188761 O\n0.247313 0.589203 0.811239 O\n0.536331 0.768832 0.188079 O\n0.463668 0.231168 0.811920 O\n0.963668 0.268832 0.811920 O\n-0.000000 0.000000 0.500000 O\n0.036331 0.731168 0.188080 O\n0.499999 0.500000 0.500000 O\n",
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{
"id": "jvasp-37424",
"created_at": "2022-09-04T14:35:56.311583Z",
"updated_at": "2022-09-04T14:35:56.311609Z",
"structure_string": "Ta2 Be2 O5\n1.0\n3.532678 -0.000000 -0.000000\n0.000000 3.532678 -0.000000\n0.000000 0.000000 6.381108\nTa Be O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.500000 0.500000 0.747477 Be\n0.500000 0.500000 0.252524 Be\n0.000000 0.500000 0.796903 O\n0.000000 0.500000 0.203097 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.796903 O\n0.500000 0.000000 0.203097 O\n",
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{
"id": "jvasp-12791",
"created_at": "2022-09-04T14:37:10.846901Z",
"updated_at": "2022-09-04T14:37:10.846921Z",
"structure_string": "Sc8 Cu8 O20\n1.0\n3.231736 0.000000 0.000000\n0.000000 10.542983 0.000000\n0.000000 0.000000 12.103181\nSc Cu O\n8 8 20\ndirect\n0.718001 0.460503 0.669325 Sc\n0.781779 0.789357 0.999576 Sc\n0.218223 0.210643 0.499576 Sc\n0.718223 0.289357 0.999576 Sc\n0.281778 0.710643 0.499576 Sc\n0.782001 0.960503 0.669325 Sc\n0.218000 0.039497 0.169325 Sc\n0.282000 0.539496 0.169325 Sc\n0.851794 0.760358 0.278597 Cu\n0.344919 0.009661 0.890742 Cu\n0.655082 0.990339 0.390742 Cu\n0.155082 0.509661 0.890742 Cu\n0.844919 0.490339 0.390742 Cu\n0.351794 0.739641 0.778597 Cu\n0.648208 0.260359 0.278597 Cu\n0.148207 0.239641 0.778597 Cu\n0.784073 0.669024 0.135815 O\n0.215928 0.330976 0.635815 O\n0.272707 0.918835 0.033612 O\n0.287341 0.681923 0.934842 O\n0.727294 0.081164 0.533612 O\n0.227293 0.418835 0.033612 O\n0.772708 0.581164 0.533612 O\n0.717376 0.932464 0.234860 O\n0.282625 0.067536 0.734860 O\n0.782626 0.432464 0.234860 O\n0.284072 0.830975 0.635815 O\n0.217376 0.567536 0.734860 O\n0.790673 0.375257 0.834630 O\n0.290672 0.124743 0.334630 O\n0.709329 0.875257 0.834630 O\n0.787341 0.818076 0.434842 O\n0.212660 0.181923 0.934842 O\n0.712660 0.318077 0.434842 O\n0.209329 0.624743 0.334630 O\n0.715929 0.169024 0.135815 O\n",
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{
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"created_at": "2022-09-04T14:35:41.382962Z",
"updated_at": "2022-09-04T14:35:41.382978Z",
"structure_string": "Na8 Si8 Se20\n1.0\n9.407271 0.017164 -0.000000\n-0.142015 9.406214 -0.000000\n-0.000000 -0.000000 10.910855\nNa Si Se\n8 8 20\ndirect\n0.073313 0.417632 0.750000 Na\n0.926687 0.582368 0.250000 Na\n0.417632 0.073313 0.750000 Na\n0.582369 0.926686 0.250000 Na\n0.149015 0.850984 0.500000 Na\n0.850985 0.149015 0.000000 Na\n0.850985 0.149015 0.500000 Na\n0.149015 0.850984 0.000000 Na\n0.254294 0.254294 0.080618 Si\n0.745706 0.745705 0.580618 Si\n0.254294 0.254294 0.419382 Si\n0.745706 0.745705 0.919381 Si\n0.410366 0.682677 0.750000 Si\n0.317323 0.589634 0.250000 Si\n0.682678 0.410365 0.750000 Si\n0.589634 0.317322 0.250000 Si\n0.208594 0.496628 0.075354 Se\n0.496628 0.208594 0.075354 Se\n0.503372 0.791405 0.575354 Se\n0.208594 0.496628 0.424646 Se\n0.791406 0.503371 0.924645 Se\n0.503372 0.791405 0.924645 Se\n0.496628 0.208594 0.424646 Se\n0.791406 0.503371 0.575354 Se\n0.150254 0.150254 0.250000 Se\n0.178539 0.725607 0.750000 Se\n0.155665 0.155665 0.914719 Se\n0.844335 0.844334 0.414719 Se\n0.155665 0.155665 0.585280 Se\n0.844335 0.844334 0.085280 Se\n0.725607 0.178538 0.750000 Se\n0.274393 0.821461 0.250000 Se\n0.440960 0.440960 0.750000 Se\n0.821461 0.274392 0.250000 Se\n0.849746 0.849745 0.750000 Se\n0.559040 0.559039 0.250000 Se\n",
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"created_at": "2022-09-04T14:38:10.236390Z",
"updated_at": "2022-09-04T14:38:10.236419Z",
"structure_string": "Ba4 In4 O10\n1.0\n5.705268 0.000000 -1.910038\n-0.671025 5.809178 -2.004346\n0.006982 -0.011672 9.496671\nBa In O\n4 4 10\ndirect\n0.589293 0.123955 0.218491 Ba\n0.089292 0.594537 0.218490 Ba\n0.870801 0.405463 0.781509 Ba\n0.370800 0.876046 0.781509 Ba\n0.975304 -0.000000 -0.000000 In\n0.475303 0.500000 -0.000000 In\n0.255212 0.187755 0.500000 In\n0.755212 0.812246 0.499999 In\n0.737435 0.753828 0.016430 O\n0.100221 0.880931 0.500000 O\n0.237435 0.762604 0.016430 O\n0.089317 0.191417 0.274606 O\n0.814711 0.808583 0.725394 O\n0.589317 0.583189 0.274605 O\n0.314711 0.416812 0.725394 O\n0.600222 0.119070 0.500000 O\n0.221004 0.237397 0.983569 O\n0.721004 0.246173 0.983569 O\n",
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{
"id": "jvasp-30641",
"created_at": "2022-09-04T14:37:29.391347Z",
"updated_at": "2022-09-04T14:37:29.391365Z",
"structure_string": "Se2 Cl2 O5\n1.0\n3.639838 -0.000000 -0.588558\n-0.095169 3.638593 -0.588558\n-0.152318 -0.156354 10.607281\nSe Cl O\n2 2 5\ndirect\n0.087564 0.087564 0.175127 Se\n0.912436 0.912436 0.824873 Se\n0.208006 0.208007 0.416012 Cl\n0.791993 0.791993 0.583987 Cl\n0.399966 0.899967 0.799932 O\n0.899967 0.399967 0.799932 O\n0.600034 0.100033 0.200068 O\n0.100033 0.600033 0.200067 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "jvasp-23042",
"created_at": "2022-09-04T14:38:29.495159Z",
"updated_at": "2022-09-04T14:38:29.495178Z",
"structure_string": "Sr8 Ge8 Se20\n1.0\n0.000000 8.515168 0.008968\n12.382041 0.000000 0.000000\n0.000000 -7.891758 -9.218759\nSr Ge Se\n8 8 20\ndirect\n0.538458 0.196664 0.479445 Sr\n0.461542 0.696664 0.020555 Sr\n0.461542 0.803336 0.520555 Sr\n0.538458 0.303336 0.979445 Sr\n0.012918 0.336613 0.469363 Sr\n0.987082 0.836613 0.030637 Sr\n0.987082 0.663387 0.530637 Sr\n0.012918 0.163387 0.969363 Sr\n0.157358 0.049666 0.667208 Ge\n0.842642 0.549666 0.832792 Ge\n0.842642 0.950334 0.332792 Ge\n0.157358 0.450334 0.167208 Ge\n0.515021 0.520368 0.313451 Ge\n0.484979 0.020368 0.186549 Ge\n0.515021 0.979632 0.813451 Ge\n0.484979 0.479632 0.686549 Ge\n0.250318 0.558162 0.454206 Se\n0.478398 0.714788 0.291482 Se\n0.521602 0.214788 0.208518 Se\n0.318380 0.992764 0.284549 Se\n0.681620 0.492764 0.215451 Se\n0.681620 0.007236 0.715451 Se\n0.318380 0.507236 0.784549 Se\n0.749682 0.058162 0.045794 Se\n0.250318 0.941837 0.954206 Se\n0.896208 0.909386 0.557014 Se\n0.937647 0.792668 0.277269 Se\n0.937646 0.707332 0.777269 Se\n0.062353 0.292668 0.222731 Se\n0.062353 0.207332 0.722731 Se\n0.103792 0.090614 0.442986 Se\n0.896208 0.590614 0.057014 Se\n0.478397 0.785212 0.791482 Se\n0.103792 0.409386 0.942986 Se\n0.749682 0.441838 0.545794 Se\n0.521602 0.285212 0.708518 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Ge",
"Se"
],
"chemical_system": "Ge-Se-Sr",
"density": 4.892640024798266,
"density_atomic": 0.037071171272681475,
"volume": 971.1050059680515,
"volume_molar": 16.244808440778463,
"formula_full": "Sr8 Ge8 Se20",
"formula_reduced": "Sr2Ge2Se5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 0.8515323725925925,
"spacegroup": 14
}
]
}