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{
"id": "jvasp-85768",
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{
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"structure_string": "Sr8 In8\n1.0\n6.456639 0.023790 -1.283659\n-1.535318 6.271540 -1.283727\n-0.039000 -0.049739 13.518822\nSr In\n8 8\ndirect\n0.716434 0.421387 0.641018 Sr\n0.206913 0.915100 0.152645 Sr\n0.781410 0.073940 0.358494 Sr\n0.304017 0.512240 0.346861 Sr\n0.325220 0.530182 0.858484 Sr\n0.763514 0.052769 0.846885 Sr\n0.166337 0.955640 0.652637 Sr\n0.672661 0.465201 0.141014 Sr\n0.864161 0.622014 0.422663 In\n0.290127 0.041109 0.926673 In\n0.115448 0.361949 0.072871 In\n0.200356 0.440040 0.576805 In\n0.691328 0.949130 0.076841 In\n0.873315 0.612928 0.922680 In\n0.613191 0.864170 0.572873 In\n0.292333 0.038834 0.426663 In\n",
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{
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"structure_string": "Sr8 In4 N2\n1.0\n5.164531 0.000000 -0.869763\n-0.146478 5.162453 -0.869763\n-0.017284 -0.017780 15.665399\nSr In N\n8 4 2\ndirect\n0.542270 0.792269 0.584540 Sr\n0.374830 0.624830 0.249660 Sr\n0.707730 0.957730 0.915461 Sr\n0.292270 0.042270 0.084540 Sr\n0.457730 0.207730 0.415461 Sr\n0.875170 0.125170 0.250340 Sr\n0.625170 0.375170 0.750340 Sr\n0.124830 0.874829 0.749660 Sr\n0.785337 0.535337 0.070675 In\n0.035337 0.285337 0.570675 In\n0.964663 0.714662 0.429326 In\n0.214663 0.464663 0.929326 In\n0.625000 0.874999 0.750000 N\n0.375000 0.125000 0.250000 N\n",
"nsites": 14,
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{
"id": "jvasp-22007",
"created_at": "2022-09-04T14:37:38.083322Z",
"updated_at": "2022-09-04T14:37:38.083355Z",
"structure_string": "Sr8 In4 F28\n1.0\n0.000000 5.490570 0.002264\n12.380367 0.000000 0.000000\n0.000000 -0.089167 -8.358019\nSr In F\n8 4 28\ndirect\n0.763681 0.278498 0.554656 Sr\n0.236318 0.778498 0.945344 Sr\n0.236319 0.721503 0.445344 Sr\n0.763681 0.221503 0.054656 Sr\n0.236634 0.062342 0.324982 Sr\n0.763366 0.562343 0.175019 Sr\n0.763366 0.937658 0.675019 Sr\n0.236634 0.437658 0.824982 Sr\n0.279970 0.124546 0.788230 In\n0.720029 0.624546 0.711771 In\n0.279971 0.375454 0.288230 In\n0.720029 0.875454 0.211771 In\n0.988293 0.755265 0.692757 F\n0.495827 0.103945 0.573993 F\n0.011706 0.244735 0.307243 F\n0.988294 0.744735 0.192757 F\n0.011706 0.255265 0.807243 F\n0.201721 0.543181 0.286617 F\n0.986920 0.895920 0.411032 F\n0.986920 0.604080 0.911032 F\n0.013079 0.104080 0.588968 F\n0.798279 0.043181 0.213383 F\n0.504172 0.603945 0.926008 F\n0.013079 0.395920 0.088968 F\n0.504172 0.896056 0.426008 F\n0.364097 0.927546 0.124674 F\n0.495907 0.271289 0.798853 F\n0.504092 0.771289 0.701148 F\n0.504092 0.728712 0.201148 F\n0.495907 0.228712 0.298853 F\n0.201721 0.956819 0.786617 F\n0.635903 0.427546 0.375326 F\n0.635903 0.072455 0.875326 F\n0.364096 0.572455 0.624674 F\n0.791202 0.641803 0.463354 F\n0.208798 0.141802 0.036647 F\n0.208797 0.358198 0.536647 F\n0.791202 0.858198 0.963354 F\n0.495828 0.396055 0.073993 F\n0.798279 0.456819 0.713383 F\n",
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{
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"created_at": "2022-09-04T14:37:12.543805Z",
"updated_at": "2022-09-04T14:37:12.543838Z",
"structure_string": "Sr8 I16\n1.0\n7.900199 0.000000 0.000000\n-0.000000 8.279030 0.000000\n0.000000 0.000000 15.174543\nSr I\n8 16\ndirect\n0.721728 0.552034 0.109243 Sr\n0.221728 0.447966 0.390757 Sr\n0.778272 0.052034 0.890757 Sr\n0.278272 0.947966 0.609243 Sr\n0.278272 0.447966 0.890757 Sr\n0.778272 0.552034 0.609243 Sr\n0.221728 0.947966 0.109243 Sr\n0.721728 0.052034 0.390757 Sr\n0.507121 0.729646 0.463567 I\n0.007121 0.270354 0.036433 I\n0.007121 0.770353 0.463567 I\n0.507121 0.229646 0.036433 I\n0.492879 0.270354 0.536433 I\n0.992879 0.729646 0.963567 I\n0.832244 0.396162 0.299221 I\n0.167756 0.603838 0.700779 I\n0.667756 0.896162 0.700779 I\n0.167756 0.103838 0.799221 I\n0.492879 0.770353 0.963567 I\n0.667756 0.396162 0.799221 I\n0.332244 0.103838 0.299221 I\n0.832244 0.896162 0.200779 I\n0.332244 0.603838 0.200779 I\n0.992879 0.229646 0.536433 I\n",
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{
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"created_at": "2022-09-04T14:38:33.869802Z",
"updated_at": "2022-09-04T14:38:33.869832Z",
"structure_string": "Sr8 I12 O2\n1.0\n5.246899 -9.087895 0.000000\n5.246899 9.087895 -0.000000\n0.000000 -0.000000 8.085699\nSr I O\n8 12 2\ndirect\n0.205750 0.411499 0.512350 Sr\n0.794251 0.205750 0.012350 Sr\n0.666667 0.333333 0.622295 Sr\n0.588501 0.794251 0.512350 Sr\n0.205750 0.794251 0.512350 Sr\n0.411499 0.205750 0.012350 Sr\n0.794251 0.588501 0.012350 Sr\n0.333333 0.666667 0.122295 Sr\n0.070348 0.535174 0.818622 I\n0.464826 0.535174 0.818622 I\n0.134393 0.268787 0.134235 I\n0.268787 0.134393 0.634235 I\n0.865607 0.134393 0.634235 I\n0.134393 0.865607 0.134235 I\n0.464826 0.929652 0.818622 I\n0.865607 0.731213 0.634235 I\n0.535174 0.464826 0.318622 I\n0.929652 0.464826 0.318622 I\n0.535174 0.070348 0.318622 I\n0.731213 0.865607 0.134235 I\n0.666667 0.333333 0.918764 O\n0.333333 0.666667 0.418764 O\n",
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{
"id": "jvasp-49914",
"created_at": "2022-09-04T14:37:06.415527Z",
"updated_at": "2022-09-04T14:37:06.415557Z",
"structure_string": "Sr8 Hf4 O16\n1.0\n5.826187 0.000000 0.000000\n0.000000 5.827043 0.000000\n0.000000 0.000000 12.640673\nSr Hf O\n8 4 16\ndirect\n0.987300 0.987276 0.648265 Sr\n0.512701 0.987276 0.148265 Sr\n0.987300 0.512723 0.148265 Sr\n0.512701 0.512723 0.648265 Sr\n0.487299 0.487277 0.351735 Sr\n0.012701 0.487277 0.851735 Sr\n0.487299 0.012723 0.851735 Sr\n0.012701 0.012723 0.351735 Sr\n0.000000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.250000 0.250000 0.025583 O\n0.750000 0.250000 0.000087 O\n0.250000 0.250000 0.525583 O\n0.750000 0.250000 0.500086 O\n0.042603 0.457148 0.336530 O\n0.457397 0.457148 0.836530 O\n0.957397 0.542851 0.663470 O\n0.957397 0.957148 0.163470 O\n0.250000 0.750000 0.499913 O\n0.250000 0.750000 0.999913 O\n0.750000 0.750000 0.474417 O\n0.750000 0.750000 0.974416 O\n0.042603 0.042852 0.836530 O\n0.542603 0.957148 0.663470 O\n0.542603 0.542851 0.163470 O\n0.457397 0.042852 0.336530 O\n",
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{
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"structure_string": "Sr8 Hf4 O16\n1.0\n0.000000 5.713437 0.000000\n2.856719 -2.856719 13.088595\n5.713437 -0.000000 -0.000000\nSr Hf O\n8 4 16\ndirect\n0.549708 0.599416 0.200292 Sr\n0.950292 0.400584 0.299708 Sr\n0.700292 0.900583 0.049709 Sr\n0.799708 0.099416 0.450292 Sr\n0.450292 0.400584 0.799709 Sr\n0.049708 0.599416 0.700292 Sr\n0.200292 0.900583 0.549709 Sr\n0.299708 0.099416 0.950292 Sr\n0.875000 0.250000 0.875000 Hf\n0.625000 0.750000 0.625001 Hf\n0.375000 0.250000 0.375000 Hf\n0.125000 0.750000 0.125000 Hf\n0.955761 0.411521 0.794240 O\n0.794240 0.088478 0.955761 O\n0.544240 0.588478 0.705761 O\n0.705760 0.911521 0.544240 O\n0.326892 0.750000 0.423109 O\n0.173108 0.250000 0.673109 O\n0.826892 0.750000 0.326892 O\n0.076892 0.250000 0.173108 O\n0.205760 0.911521 0.044240 O\n0.455760 0.411521 0.294240 O\n0.044239 0.588478 0.205761 O\n0.294240 0.088478 0.455761 O\n0.923108 0.750000 0.826893 O\n0.576892 0.250000 0.076892 O\n0.673108 0.250000 0.576892 O\n0.423108 0.750000 0.923109 O\n",
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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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"structure_string": "Sr8 Ge4\n1.0\n5.154141 -0.000000 0.000000\n-0.000000 8.083525 0.000000\n0.000000 0.000000 9.573572\nSr Ge\n8 4\ndirect\n0.750000 0.348176 0.078805 Sr\n0.250000 0.651824 0.921195 Sr\n0.750000 0.848175 0.421195 Sr\n0.250000 0.151824 0.578805 Sr\n0.250000 0.018379 0.175294 Sr\n0.750000 0.981620 0.824706 Sr\n0.250000 0.518379 0.324706 Sr\n0.750000 0.481620 0.675294 Sr\n0.250000 0.752237 0.601309 Ge\n0.750000 0.247762 0.398691 Ge\n0.250000 0.252237 0.898691 Ge\n0.750000 0.747762 0.101309 Ge\n",
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{
"id": "jvasp-91211",
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"structure_string": "Sr8 Ge16\n1.0\n6.580473 0.000000 0.000000\n-0.000000 8.774639 0.000000\n0.000000 0.000000 11.200630\nSr Ge\n8 16\ndirect\n0.750000 0.984908 0.305166 Sr\n0.750000 0.484908 0.194834 Sr\n0.250000 0.515092 0.805166 Sr\n0.750000 0.150954 0.906877 Sr\n0.250000 0.849046 0.093123 Sr\n0.750000 0.650954 0.593123 Sr\n0.250000 0.349046 0.406877 Sr\n0.250000 0.015092 0.694834 Sr\n0.250000 0.697198 0.548734 Ge\n0.750000 0.302802 0.451266 Ge\n0.250000 0.197198 0.951266 Ge\n0.750000 0.802802 0.048734 Ge\n0.946218 0.305224 0.650301 Ge\n0.250000 0.439702 0.091657 Ge\n0.750000 0.560299 0.908343 Ge\n0.946218 0.805224 0.849699 Ge\n0.446218 0.194776 0.150301 Ge\n0.553782 0.305224 0.650301 Ge\n0.053782 0.694776 0.349699 Ge\n0.053782 0.194776 0.150301 Ge\n0.553782 0.805224 0.849699 Ge\n0.446218 0.694776 0.349699 Ge\n0.750000 0.060298 0.591657 Ge\n0.250000 0.939702 0.408343 Ge\n",
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{
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"created_at": "2022-09-04T14:37:36.072589Z",
"updated_at": "2022-09-04T14:37:36.072614Z",
"structure_string": "Sr8 Ga16 S32\n1.0\n11.598408 0.015575 -3.104224\n-6.741207 9.438190 -3.104224\n-0.020966 -0.040807 12.123452\nSr Ga S\n8 16 32\ndirect\n0.875000 0.124999 0.250000 Sr\n0.873064 0.623064 0.246131 Sr\n0.376935 0.126935 0.253870 Sr\n0.126935 0.376935 0.753869 Sr\n0.124999 0.875000 0.750000 Sr\n0.624999 0.374999 0.750000 Sr\n0.375000 0.625000 0.250000 Sr\n0.623064 0.873064 0.746131 Sr\n0.888141 0.863131 0.998955 Ga\n0.864177 0.389187 0.501045 Ga\n0.136868 0.111858 0.501045 Ga\n0.610812 0.135822 0.998955 Ga\n0.111858 0.136868 0.001045 Ga\n0.135822 0.610812 0.498955 Ga\n0.389187 0.864178 0.001045 Ga\n0.863131 0.888141 0.498956 Ga\n0.360064 0.467926 0.500368 Ga\n0.967558 0.359696 0.999632 Ga\n0.467927 0.360064 0.000368 Ga\n0.359696 0.967559 0.499633 Ga\n0.639935 0.532073 0.499632 Ga\n0.032441 0.640303 0.000368 Ga\n0.532072 0.639935 0.999632 Ga\n0.640303 0.032440 0.500368 Ga\n0.084476 0.583780 0.665881 S\n0.081404 0.082101 0.665881 S\n0.416219 0.915523 0.834119 S\n0.917898 0.918595 0.834119 S\n0.812432 0.154590 0.997839 S\n0.082101 0.081404 0.165881 S\n0.156751 0.314594 0.502161 S\n0.845409 0.187566 0.502161 S\n0.685404 0.843248 0.997839 S\n0.187567 0.845410 0.002161 S\n0.843248 0.685405 0.497839 S\n0.154590 0.812433 0.497839 S\n0.314595 0.156751 0.002161 S\n0.152390 0.341622 0.002171 S\n0.339450 0.650219 0.497829 S\n0.658378 0.847609 0.497829 S\n0.349780 0.660549 0.002171 S\n0.583780 0.084476 0.165881 S\n0.847609 0.658378 0.997829 S\n0.341621 0.152390 0.502171 S\n0.650219 0.339450 0.997829 S\n0.582159 0.082245 0.666502 S\n0.415742 0.415656 0.833497 S\n0.917754 0.417840 0.833498 S\n0.584342 0.584256 0.666503 S\n0.417840 0.917754 0.333498 S\n0.584257 0.584343 0.166503 S\n0.082245 0.582159 0.166503 S\n0.415657 0.415743 0.333498 S\n0.915523 0.416219 0.334119 S\n0.660549 0.349780 0.502171 S\n0.918595 0.917899 0.334120 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"S"
],
"chemical_system": "Ga-S-Sr",
"density": 3.5612084212466573,
"density_atomic": 0.04224928341044348,
"volume": 1325.4662678173972,
"volume_molar": 14.253829352550401,
"formula_full": "Sr8 Ga16 S32",
"formula_reduced": "Sr(GaS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.81797728,
"spacegroup": 70
}
]
}