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{
"id": "jvasp-32703",
"created_at": "2022-09-04T14:37:03.408599Z",
"updated_at": "2022-09-04T14:37:03.408609Z",
"structure_string": "Mn1 H10 S2 N4 O8\n1.0\n5.275259 0.012458 -1.356904\n-1.037394 5.705239 -0.268458\n-0.034000 -0.003009 7.386948\nMn H S N O\n1 10 2 4 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.780773 0.451799 0.826810 H\n0.560982 0.216287 0.710435 H\n0.219228 0.548202 0.173191 H\n0.902971 0.711605 0.277199 H\n0.871151 0.066252 0.613479 H\n0.097029 0.288396 0.722802 H\n0.712867 0.407343 0.586725 H\n0.287134 0.592658 0.413276 H\n0.439019 0.783714 0.289566 H\n0.128850 0.933748 0.386522 H\n0.639241 0.252329 0.221438 S\n0.360760 0.747672 0.778563 S\n0.069295 0.819251 0.266403 N\n0.265429 0.673092 0.286685 N\n0.930706 0.180749 0.733598 N\n0.734572 0.326908 0.713315 N\n0.694887 0.467223 0.353249 O\n0.833280 0.275323 0.108763 O\n0.375727 0.232404 0.093581 O\n0.660475 0.044386 0.329889 O\n0.339526 0.955614 0.670112 O\n0.624274 0.767597 0.906420 O\n0.166721 0.724678 0.891238 O\n0.305114 0.532777 0.646752 O\n",
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{
"id": "jvasp-103769",
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"structure_string": "H8 C14 S2 O1\n1.0\n4.362204 0.142023 0.784559\n1.943760 5.680107 0.893188\n0.387863 -0.088840 11.011066\nH C S O\n8 14 2 1\ndirect\n0.679371 0.804566 0.061186 H\n0.091874 0.969523 0.773025 H\n0.727115 0.025690 0.630224 H\n0.290844 0.018322 0.970332 H\n0.413084 0.183276 0.440558 H\n0.654244 0.304218 0.253909 H\n0.566139 0.190251 0.062747 H\n0.764758 0.916080 0.255678 H\n0.939901 0.758204 0.211832 C\n0.895397 0.695068 0.102319 C\n0.206488 0.612432 0.268814 C\n0.111861 0.485125 0.048323 C\n0.433435 0.408021 0.214723 C\n0.383444 0.345583 0.106334 C\n0.692919 0.385672 0.646824 C\n0.054326 0.401616 0.941218 C\n0.848097 0.354279 0.753455 C\n0.482565 0.294678 0.489557 C\n0.647847 0.210811 0.593386 C\n0.036951 0.140465 0.808439 C\n0.150831 0.167967 0.913244 C\n0.406518 0.536148 0.462635 C\n0.533096 0.661974 0.565100 S\n0.816202 0.589835 0.834024 S\n0.238828 0.692577 0.375876 O\n",
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"formula_full": "H8 C14 S2 O1",
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{
"id": "jvasp-103976",
"created_at": "2022-09-04T14:37:03.877780Z",
"updated_at": "2022-09-04T14:37:03.877806Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.039981 -0.081997 -0.350977\n-0.866040 4.009591 0.038974\n-0.276020 0.092723 12.573411\nCd H C O\n1 12 8 4\ndirect\n0.100152 0.635724 0.176907 Cd\n0.704940 0.802351 0.545057 H\n0.187301 0.846526 0.936410 H\n0.614780 0.962891 0.904167 H\n0.948549 0.831818 0.743923 H\n0.365193 0.925842 0.705902 H\n0.835183 0.345680 0.647897 H\n0.124115 0.897686 0.507856 H\n0.076274 0.373895 0.845928 H\n0.495483 0.469130 0.808753 H\n0.585432 0.308510 0.449649 H\n0.012890 0.425014 0.417390 H\n0.251825 0.439713 0.609871 H\n0.500988 0.266644 0.022988 C\n0.395397 0.059915 0.921538 C\n0.282296 0.260877 0.825419 C\n0.159326 0.041114 0.725630 C\n0.918075 0.010645 0.528382 C\n0.804858 0.211574 0.432268 C\n0.699315 0.004821 0.330822 C\n0.041051 0.230414 0.628168 C\n0.326281 0.194023 0.102703 O\n0.439577 0.759090 0.329569 O\n0.874061 0.077429 0.251116 O\n0.760741 0.512360 0.024238 O\n",
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{
"id": "jvasp-101917",
"created_at": "2022-09-04T14:36:44.244400Z",
"updated_at": "2022-09-04T14:36:44.244435Z",
"structure_string": "Zn1 H12 C8 O4\n1.0\n3.853920 -0.142091 -0.218260\n-1.699537 4.401783 0.151843\n0.373838 0.213919 12.141012\nZn H C O\n1 12 8 4\ndirect\n0.121654 0.099280 0.830724 Zn\n0.399121 0.442282 0.499909 H\n0.627706 0.325935 0.112396 H\n0.182868 0.290270 0.064787 H\n0.502161 0.398338 0.304386 H\n0.037709 0.340736 0.265231 H\n0.594036 0.921417 0.377628 H\n0.922703 0.366104 0.472391 H\n0.754964 0.867061 0.178140 H\n0.291544 0.812670 0.137067 H\n0.468378 0.973221 0.575022 H\n-0.021771 0.845375 0.565078 H\n0.116760 0.842450 0.346473 H\n0.642667 0.595677 0.970292 C\n0.469419 0.463201 0.080683 C\n0.467650 0.689394 0.166829 C\n0.323240 0.522288 0.277120 C\n0.203607 0.555756 0.479672 C\n0.207247 0.761438 0.574148 C\n0.178761 0.611514 0.688082 C\n0.313140 0.731093 0.369080 C\n0.599094 0.413175 0.891997 O\n0.278990 0.781079 0.771347 O\n0.065404 0.317439 0.694706 O\n0.840377 0.885733 0.962260 O\n",
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],
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"formula_full": "Zn1 H12 C8 O4",
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{
"id": "jvasp-50625",
"created_at": "2022-09-04T14:36:59.925776Z",
"updated_at": "2022-09-04T14:36:59.925788Z",
"structure_string": "Sr2 Hf7 O16\n1.0\n6.386835 0.000000 0.000000\n-3.193417 1.843720 8.907016\n3.193417 -5.531161 -0.000000\nSr Hf O\n2 7 16\ndirect\n0.333739 0.001216 0.333739 Sr\n0.666261 0.998784 0.666261 Sr\n0.000000 0.000000 0.000000 Hf\n0.252303 0.654025 0.514618 Hf\n0.112897 0.345975 0.747697 Hf\n0.485382 0.345975 0.112897 Hf\n0.514618 0.654025 0.887103 Hf\n0.887102 0.654025 0.252303 Hf\n0.747696 0.345975 0.485382 Hf\n0.850680 0.590109 0.590558 O\n0.851127 0.409891 0.149320 O\n0.962430 0.872137 0.230438 O\n0.679268 0.872137 0.962431 O\n0.409442 0.409891 0.851127 O\n0.429923 0.289771 0.429923 O\n0.570076 0.710229 0.570077 O\n0.148873 0.590109 0.850680 O\n0.320731 0.127863 0.037569 O\n0.037570 0.127863 0.769562 O\n0.769561 0.127863 0.320732 O\n0.149320 0.409891 0.409442 O\n0.230438 0.872137 0.679268 O\n0.236048 0.708145 0.236049 O\n0.590558 0.590109 0.148873 O\n0.763951 0.291855 0.763951 O\n",
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{
"id": "jvasp-46644",
"created_at": "2022-09-04T14:38:00.160623Z",
"updated_at": "2022-09-04T14:38:00.160633Z",
"structure_string": "Li14 Mn2 O9\n1.0\n2.903684 -5.029327 0.000000\n2.903684 5.029327 -0.000000\n-0.000000 -0.000000 7.984642\nLi Mn O\n14 2 9\ndirect\n0.358589 0.297348 0.094730 Li\n0.641410 0.702650 0.905269 Li\n0.312329 0.373779 0.585681 Li\n0.061239 0.358589 0.905269 Li\n0.297348 0.938760 0.905269 Li\n0.938549 0.312328 0.414318 Li\n0.061450 0.687670 0.585681 Li\n0.626219 0.938548 0.585681 Li\n0.938760 0.641410 0.094730 Li\n0.000000 0.000000 0.260323 Li\n0.000000 0.000000 0.739676 Li\n0.687670 0.626219 0.414318 Li\n0.373780 0.061450 0.414318 Li\n0.702651 0.061239 0.094730 Li\n0.666666 0.333332 0.747036 Mn\n0.333332 0.666666 0.252963 Mn\n0.333332 0.666666 0.005660 O\n0.979642 0.310727 0.658609 O\n0.020356 0.689272 0.341391 O\n0.331084 0.020356 0.658609 O\n0.666666 0.333332 0.994340 O\n0.689271 0.668915 0.658609 O\n0.310728 0.331084 0.341391 O\n0.000000 0.000000 0.000000 O\n0.668915 0.979642 0.341391 O\n",
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{
"id": "jvasp-46689",
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"updated_at": "2022-09-04T14:38:00.058139Z",
"structure_string": "Li2 Mn7 F16\n1.0\n6.433180 0.000001 0.000000\n-3.216591 1.857099 8.606125\n3.216592 -5.571297 0.000000\nLi Mn F\n2 7 16\ndirect\n0.325254 -0.024236 0.325255 Li\n0.674745 0.024236 0.674746 Li\n0.000000 0.000000 0.000000 Mn\n0.267455 0.669838 0.517076 Mn\n0.114691 0.330161 0.732545 Mn\n0.482924 0.330161 0.114691 Mn\n0.517075 0.669838 0.885309 Mn\n0.885309 0.669838 0.267455 Mn\n0.732545 0.330161 0.482924 Mn\n0.825075 0.595074 0.598990 F\n0.828990 0.404925 0.174925 F\n0.074626 0.887165 0.189789 F\n0.622752 0.887165 0.074626 F\n0.401010 0.404925 0.828991 F\n0.597160 0.791478 0.597160 F\n0.402840 0.208521 0.402840 F\n0.171009 0.595074 0.825075 F\n0.377248 0.112834 -0.074626 F\n-0.074627 0.112834 0.810212 F\n0.810211 0.112834 0.377249 F\n0.174925 0.404925 0.401010 F\n0.189789 0.887165 0.622752 F\n0.220569 0.661705 0.220569 F\n0.598990 0.595074 0.171009 F\n0.779430 0.338294 0.779431 F\n",
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{
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"created_at": "2022-09-04T14:36:32.613596Z",
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"structure_string": "Na6 Be8 O11\n1.0\n5.209427 0.122083 -0.489621\n-1.773062 6.033550 -1.369951\n0.155024 -0.063613 8.304359\nNa Be O\n6 8 11\ndirect\n0.032128 0.257883 0.580608 Na\n0.220684 0.387220 0.000223 Na\n0.779316 0.612779 -0.000222 Na\n0.193003 0.768899 0.782225 Na\n0.806997 0.231101 0.217775 Na\n0.967872 0.742117 0.419392 Na\n0.466584 0.735881 0.254120 Be\n0.833132 0.024493 0.848097 Be\n0.166868 0.975507 0.151904 Be\n0.523502 0.863256 0.550606 Be\n0.476498 0.136744 0.449395 Be\n0.533416 0.264119 0.745880 Be\n0.444532 0.429011 0.363562 Be\n0.555468 0.570989 0.636438 Be\n0.259288 0.171969 0.311499 O\n0.362266 0.049452 0.612549 O\n0.574345 0.524233 0.218689 O\n0.425656 0.475767 0.781311 O\n0.330796 0.611653 0.491256 O\n0.784144 0.253371 0.852215 O\n0.000000 0.000000 0.000000 O\n0.740712 0.828031 0.688501 O\n0.637734 0.950548 0.387451 O\n0.669204 0.388347 0.508745 O\n0.215856 0.746629 0.147785 O\n",
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{
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"structure_string": "Tm4 B6 O15\n1.0\n6.685786 3.860040 2.293376\n-6.685786 3.860040 2.293376\n-0.000000 -7.720080 2.293376\nTm B O\n4 6 15\ndirect\n0.198532 0.721921 0.895534 Tm\n0.721921 0.895534 0.198532 Tm\n0.005208 0.005208 0.005208 Tm\n0.895534 0.198532 0.721921 Tm\n0.501728 0.804386 0.729740 B\n0.156323 0.395042 0.496366 B\n0.395042 0.496366 0.156323 B\n0.804386 0.729740 0.501728 B\n0.729740 0.501728 0.804386 B\n0.496367 0.156322 0.395042 B\n0.914602 0.499987 0.881566 O\n0.943583 0.747689 0.686246 O\n0.532687 0.319303 0.584166 O\n0.584166 0.532687 0.319304 O\n0.747689 0.686246 0.943583 O\n0.881566 0.914602 0.499988 O\n0.115999 0.405422 0.649855 O\n0.405422 0.649855 0.115999 O\n0.686246 0.943583 0.747689 O\n0.319303 0.584166 0.532687 O\n0.649855 0.115999 0.405422 O\n0.499987 0.881566 0.914602 O\n0.289286 0.019583 0.187285 O\n0.187285 0.289286 0.019583 O\n0.019583 0.187285 0.289286 O\n",
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{
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"created_at": "2022-09-04T14:38:44.900566Z",
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"structure_string": "Cd1 H12 C8 O4\n1.0\n3.923157 -0.079124 -0.566920\n-1.117224 4.318933 -0.110185\n-0.102407 0.031104 11.937805\nCd H C O\n1 12 8 4\ndirect\n0.195883 0.654999 0.180508 Cd\n0.685705 0.803006 0.583438 H\n0.773121 0.026510 0.900337 H\n0.955094 0.420264 0.953679 H\n0.063915 0.944573 0.774283 H\n0.439330 0.943197 0.713101 H\n0.952514 0.366657 0.647929 H\n0.043221 0.806223 0.512746 H\n0.348644 0.503688 0.848258 H\n0.706150 0.506854 0.777569 H\n0.436754 0.889694 0.407342 H\n0.618742 0.283423 0.460708 H\n0.327944 0.365305 0.586753 H\n0.511604 0.173827 0.024979 C\n0.708088 0.239823 0.924953 C\n0.505686 0.354682 0.820742 C\n0.276327 0.094171 0.734880 C\n0.886171 0.955208 0.540274 C\n0.683768 0.070121 0.436074 C\n0.880216 0.136167 0.336040 C\n0.115520 0.215691 0.626147 C\n0.280611 0.913828 0.023328 O\n0.111199 0.396174 0.337694 O\n0.805436 0.925326 0.254109 O\n0.586342 0.384709 0.106892 O\n",
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{
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"created_at": "2022-09-04T14:38:51.584816Z",
"updated_at": "2022-09-04T14:38:51.584838Z",
"structure_string": "In5 Ga5 S15\n1.0\n6.665352 0.001668 0.508406\n3.272617 5.742870 0.948584\n-0.074272 -0.065567 15.302621\nIn Ga S\n5 5 15\ndirect\n0.655458 0.668912 0.003536 In\n0.340407 0.322315 0.012530 In\n0.993713 0.016505 0.003824 In\n0.003204 0.416572 0.740469 In\n0.665893 0.082666 0.740056 In\n0.332463 0.925645 0.317080 Ga\n0.014582 0.574523 0.253892 Ga\n-0.024858 0.841414 0.447804 Ga\n0.687740 0.484311 0.447788 Ga\n0.331228 0.749035 0.753945 Ga\n0.671172 0.571627 0.289641 S\n0.324214 0.700790 0.901688 S\n0.666885 0.030853 0.903383 S\n0.003224 0.373379 0.903353 S\n0.030242 0.769736 0.678035 S\n0.333682 0.074381 0.676589 S\n0.331370 0.827859 0.471579 S\n0.329157 0.968240 0.092636 S\n0.666126 0.311390 0.092533 S\n0.993024 0.647448 0.091571 S\n0.356527 0.249927 0.278092 S\n0.671549 0.158854 0.499758 S\n0.993685 0.497085 0.497649 S\n0.638665 0.465062 0.680628 S\n-0.009179 0.915336 0.289838 S\n",
"nsites": 25,
"nelements": 3,
"elements": [
"In",
"Ga",
"S"
],
"chemical_system": "Ga-In-S",
"density": 3.976254699223959,
"density_atomic": 0.04264783551915896,
"volume": 586.1962206445176,
"volume_molar": 14.12062461480521,
"formula_full": "In5 Ga5 S15",
"formula_reduced": "InGaS3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.883934459,
"spacegroup": 1
},
{
"id": "jvasp-111833",
"created_at": "2022-09-04T14:38:41.542432Z",
"updated_at": "2022-09-04T14:38:41.542448Z",
"structure_string": "Ba2 Tm2 Zn8 O13\n1.0\n6.382963 -0.010882 0.036288\n3.177876 5.535652 0.036288\n0.014446 0.008348 10.192299\nBa Tm Zn O\n2 2 8 13\ndirect\n0.169074 0.169074 0.939137 Ba\n0.838833 0.838833 0.435586 Ba\n0.143562 0.143562 0.299338 Tm\n0.834326 0.834326 0.808577 Tm\n0.340895 0.340895 0.649367 Zn\n0.676611 0.676611 0.127681 Zn\n0.525159 0.525159 0.370387 Zn\n0.497306 0.497306 0.881700 Zn\n0.852043 0.327827 0.626931 Zn\n0.658897 0.158703 0.120010 Zn\n0.158703 0.658897 0.120010 Zn\n0.327828 0.852043 0.626931 Zn\n0.535002 0.001132 0.648700 O\n0.666284 0.666284 0.936029 O\n0.511667 0.511667 0.683133 O\n0.499799 0.499799 0.182873 O\n0.001132 0.535002 0.648700 O\n0.154216 0.621237 0.930137 O\n-0.001257 0.510148 0.220867 O\n0.278868 0.823436 0.435302 O\n0.823436 0.278868 0.435302 O\n0.621236 0.154216 0.930137 O\n0.011419 0.011419 0.155959 O\n0.510148 -0.001258 0.220867 O\n0.024718 0.024718 0.724944 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ba",
"Tm",
"Zn",
"O"
],
"chemical_system": "Ba-O-Tm-Zn",
"density": 6.190075965698128,
"density_atomic": 0.06935161475526777,
"volume": 360.48187325156783,
"volume_molar": 8.683490328597683,
"formula_full": "Ba2 Tm2 Zn8 O13",
"formula_reduced": "Ba2Tm2Zn8O13",
"formula_anonymous": "A2B2C8D13",
"energy_above_hull": 0.9800159656,
"spacegroup": 8
}
]
}