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{
"id": "jvasp-23042",
"created_at": "2022-09-04T14:38:29.495159Z",
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"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",
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{
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"created_at": "2022-09-04T14:38:34.974667Z",
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"structure_string": "Sr8 B8 O20\n1.0\n0.000000 7.767284 0.085702\n5.372750 0.000000 0.000000\n0.000000 -0.555701 -11.896733\nSr B O\n8 8 20\ndirect\n0.118593 0.953859 0.868033 Sr\n0.881407 0.453859 0.631967 Sr\n0.881407 0.046141 0.131967 Sr\n0.118593 0.546141 0.368033 Sr\n0.624100 0.910864 0.839622 Sr\n0.375900 0.410864 0.660378 Sr\n0.375900 0.089136 0.160378 Sr\n0.624100 0.589136 0.339622 Sr\n0.659330 0.930555 0.594605 B\n0.340669 0.430555 0.905395 B\n0.340669 0.069445 0.405395 B\n0.659330 0.569445 0.094605 B\n0.159575 0.546060 0.084140 B\n0.159575 0.953940 0.584140 B\n0.840424 0.453940 0.915860 B\n0.840424 0.046060 0.415860 B\n0.097574 0.095430 0.668374 O\n0.252202 0.397471 0.006186 O\n0.747798 0.897471 0.493814 O\n0.854397 0.202046 0.927587 O\n0.145603 0.702046 0.572413 O\n0.145603 0.797954 0.072413 O\n0.854397 0.297954 0.427587 O\n0.902425 0.595430 0.831626 O\n0.097574 0.404570 0.168374 O\n0.643219 0.347006 0.146946 O\n0.605488 0.713055 0.640763 O\n0.394512 0.213055 0.859237 O\n0.394512 0.286945 0.359237 O\n0.605488 0.786945 0.140763 O\n0.356781 0.652994 0.853054 O\n0.643219 0.152994 0.646946 O\n0.252202 0.102529 0.506186 O\n0.356781 0.847006 0.353054 O\n0.902425 0.904570 0.331626 O\n0.747798 0.602529 0.993814 O\n",
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{
"id": "jvasp-85507",
"created_at": "2022-09-04T14:36:16.074506Z",
"updated_at": "2022-09-04T14:36:16.074531Z",
"structure_string": "Si4 H4 O10\n1.0\n-2.774550 8.452673 3.775737\n2.774550 -7.598499 1.165384\n2.774550 7.598499 -1.165384\nSi H O\n4 4 10\ndirect\n0.415944 -0.092756 0.687486 Si\n0.439113 0.947551 0.306198 Si\n0.939113 0.132915 -0.008439 Si\n-0.084058 0.728457 0.008701 Si\n0.627263 0.742345 0.465957 H\n0.382601 0.307404 0.567239 H\n0.882601 0.815362 0.575196 H\n0.127263 0.161307 0.384920 H\n0.525512 0.320384 0.462652 O\n0.453319 0.657129 0.542546 O\n0.608799 0.318310 0.934851 O\n0.634223 0.930992 0.057551 O\n0.469955 0.957044 0.487489 O\n0.108798 0.673948 0.790489 O\n0.969955 0.982466 0.012911 O\n0.025512 0.062858 0.705128 O\n0.134223 0.576672 0.203231 O\n-0.046680 -0.089226 0.296190 O\n",
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{
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"created_at": "2022-09-04T14:37:07.921325Z",
"updated_at": "2022-09-04T14:37:07.921351Z",
"structure_string": "Ca4 Sb4 O10\n1.0\n4.263723 0.000000 0.000000\n0.000000 6.403400 0.000000\n0.000000 0.000000 10.168807\nCa Sb O\n4 4 10\ndirect\n0.500000 0.154821 0.860881 Ca\n0.500000 0.845179 0.139119 Ca\n0.500000 0.654821 0.639119 Ca\n0.500000 0.345179 0.360881 Ca\n0.000000 0.216343 0.605184 Sb\n0.000000 0.783657 0.394816 Sb\n0.000000 0.283657 0.105184 Sb\n0.000000 0.716343 0.894816 Sb\n0.500000 0.286174 0.616176 O\n0.000000 0.814704 0.709294 O\n0.500000 0.786174 0.883825 O\n0.500000 0.213826 0.116175 O\n0.000000 0.500000 0.500000 O\n0.000000 0.685296 0.209294 O\n0.000000 0.185296 0.290706 O\n0.000000 0.000000 0.000000 O\n0.000000 0.314704 0.790706 O\n0.500000 0.713826 0.383825 O\n",
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"volume": 277.63206196553114,
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"formula_full": "Ca4 Sb4 O10",
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{
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"created_at": "2022-09-04T14:36:43.170738Z",
"updated_at": "2022-09-04T14:36:43.170766Z",
"structure_string": "U2 Cl5 O2\n1.0\n4.123268 0.000000 0.000000\n0.000000 7.200301 -3.619186\n0.000000 -0.005754 8.058710\nU Cl O\n2 5 2\ndirect\n0.000000 0.800455 0.199545 U\n0.000000 0.199545 0.800455 U\n0.000000 0.172705 0.448423 Cl\n0.000000 0.827295 0.551576 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.448423 0.172705 Cl\n0.000000 0.551577 0.827295 Cl\n0.500000 0.800117 0.199883 O\n0.500000 0.199884 0.800117 O\n",
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"formula_full": "U2 Cl5 O2",
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{
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"created_at": "2022-09-04T14:36:11.331433Z",
"updated_at": "2022-09-04T14:36:11.331452Z",
"structure_string": "Na8 Si8 O20\n1.0\n4.851156 0.000000 0.000000\n0.000000 7.893372 -1.983907\n0.000000 0.009723 12.264646\nNa Si O\n8 8 20\ndirect\n0.778213 0.861197 0.526776 Na\n0.753261 0.379700 0.444258 Na\n0.253260 0.620300 0.055742 Na\n0.246740 0.620299 0.555742 Na\n0.746741 0.379700 0.944258 Na\n0.221787 0.138802 0.473224 Na\n0.721788 0.861198 0.026776 Na\n0.278213 0.138802 0.973224 Na\n0.201950 0.402311 0.776784 Si\n0.178708 0.026384 0.180860 Si\n0.678708 0.973615 0.319140 Si\n0.821293 0.973615 0.819140 Si\n0.321292 0.026384 0.680860 Si\n0.298050 0.402312 0.276783 Si\n0.798051 0.597688 0.223216 Si\n0.701951 0.597688 0.723216 Si\n0.652028 0.016869 0.712649 O\n0.152027 0.983130 0.787351 O\n0.258176 0.903744 0.561222 O\n0.629174 0.449451 0.267597 O\n0.758177 0.096255 0.938778 O\n0.741825 0.096256 0.438778 O\n0.241824 0.903744 0.061222 O\n0.267721 0.389422 0.902229 O\n0.767721 0.610577 0.597771 O\n0.732280 0.610577 0.097771 O\n0.847974 0.016869 0.212649 O\n0.232279 0.389422 0.402229 O\n0.755299 0.774452 0.821651 O\n0.744702 0.774452 0.321650 O\n0.244701 0.225547 0.178349 O\n0.870827 0.449451 0.767598 O\n0.370827 0.550548 0.732403 O\n0.129173 0.550548 0.232402 O\n0.255299 0.225547 0.678349 O\n0.347973 0.983131 0.287351 O\n",
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{
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"created_at": "2022-09-04T14:37:07.218377Z",
"updated_at": "2022-09-04T14:37:07.218398Z",
"structure_string": "Mg4 Ti4 O10\n1.0\n0.000000 5.996049 -0.004224\n3.184573 0.000000 0.000000\n0.000000 -0.008249 -11.082633\nMg Ti O\n4 4 10\ndirect\n0.756976 0.500000 0.095712 Mg\n0.427199 0.500000 0.878160 Mg\n0.072754 0.500000 0.378153 Mg\n0.743037 0.500000 0.595723 Mg\n0.554135 0.000000 0.365673 Ti\n0.216282 0.000000 0.634107 Ti\n0.945851 0.000000 0.865679 Ti\n0.283740 0.000000 0.134114 Ti\n0.753627 0.500000 0.405103 O\n0.217049 0.000000 0.311939 O\n0.384534 0.500000 0.052278 O\n0.746340 0.500000 0.905089 O\n0.502951 0.000000 0.559618 O\n0.282921 0.000000 0.811941 O\n0.874335 0.000000 0.697425 O\n-0.002933 0.000000 0.059592 O\n0.625714 0.000000 0.197423 O\n0.115488 0.500000 0.552266 O\n",
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{
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"created_at": "2022-09-04T14:38:49.382528Z",
"updated_at": "2022-09-04T14:38:49.382555Z",
"structure_string": "Ge2 Sb2 Te5\n1.0\n5.738308 0.006559 4.927405\n2.459491 5.184508 4.927405\n0.067821 0.042946 9.786685\nGe Sb Te\n2 2 5\ndirect\n0.508821 0.508821 0.006624 Ge\n0.720952 0.720953 0.199675 Ge\n0.888889 0.888890 0.429402 Sb\n0.108284 0.108285 0.578193 Sb\n0.588859 0.588860 0.599082 Te\n0.786554 0.786556 0.811524 Te\n-0.002149 -0.002149 -0.003584 Te\n0.199227 0.199227 0.190389 Te\n0.400562 0.400562 0.388700 Te\n",
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{
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"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",
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"updated_at": "2022-09-04T14:36:07.949922Z",
"structure_string": "Ba2 Sc2 O5\n1.0\n4.166246 -0.000000 0.000000\n0.000000 4.166246 0.000000\n-0.000000 -0.000000 8.264804\nBa Sc O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.261114 Sc\n0.500000 0.500000 0.738886 Sc\n0.500000 0.000000 0.221457 O\n0.500000 0.000000 0.778543 O\n-0.000000 0.500000 0.221457 O\n-0.000000 0.500000 0.778543 O\n0.500000 0.500000 0.500000 O\n",
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{
"id": "jvasp-99115",
"created_at": "2022-09-04T14:35:59.389617Z",
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"structure_string": "Na8 Si8 O20\n1.0\n4.862275 -0.018960 0.000000\n-0.087308 8.434243 0.000000\n0.000000 0.000000 12.004751\nNa Si O\n8 8 20\ndirect\n0.758679 0.367618 0.998917 Na\n0.231307 0.116892 0.958754 Na\n0.258680 0.867618 0.501083 Na\n0.741319 0.132382 0.498917 Na\n0.731306 0.616892 0.541246 Na\n0.268693 0.383108 0.458754 Na\n0.241319 0.632382 0.001083 Na\n0.768692 0.883108 0.041246 Na\n0.692254 0.045616 0.799689 Si\n0.195726 0.173406 0.676071 Si\n0.804273 0.826594 0.323929 Si\n0.304274 0.326594 0.176071 Si\n0.307744 0.954384 0.200311 Si\n0.807744 0.454384 0.299689 Si\n0.695725 0.673406 0.823929 Si\n0.192255 0.545616 0.700311 Si\n0.638967 0.937054 0.232161 O\n0.863153 0.138779 0.699371 O\n0.138967 0.437054 0.267839 O\n0.765295 0.856944 0.786342 O\n0.363154 0.638779 0.800629 O\n0.234703 0.143056 0.213658 O\n0.248828 0.609477 0.576396 O\n0.751170 0.390523 0.423604 O\n0.251171 0.890523 0.076396 O\n0.738674 0.862126 0.452051 O\n0.861031 0.562946 0.732161 O\n0.265296 0.356944 0.713657 O\n0.748828 0.109477 0.923604 O\n0.361032 0.062946 0.767839 O\n0.261325 0.137874 0.547949 O\n0.761324 0.637874 0.952051 O\n0.238675 0.362126 0.047949 O\n0.136845 0.861220 0.300629 O\n0.734702 0.643056 0.286342 O\n0.636845 0.361220 0.199371 O\n",
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{
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"structure_string": "Rb2 Hf2 O5\n1.0\n4.056930 -0.000000 -0.000000\n0.000000 4.056930 -0.000000\n-0.000000 0.000000 9.012512\nRb Hf O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.278525 Hf\n0.500000 0.500000 0.721475 Hf\n0.500000 0.000000 0.234572 O\n0.500000 0.000000 0.765428 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.234572 O\n0.000000 0.500000 0.765428 O\n",
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"elements": [
"Rb",
"Hf",
"O"
],
"chemical_system": "Hf-O-Rb",
"density": 6.8053326372764635,
"density_atomic": 0.060673859971017645,
"volume": 148.33406024108356,
"volume_molar": 9.92542878082361,
"formula_full": "Rb2 Hf2 O5",
"formula_reduced": "Rb2Hf2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 2.4473937222222224,
"spacegroup": 123
}
]
}