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"id": "jvasp-112190",
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"structure_string": "Sn2 H24 C12 F4\n1.0\n4.265156 0.005168 0.164611\n1.949046 4.347109 0.235991\n0.419781 0.106698 18.758465\nSn H C F\n2 24 12 4\ndirect\n0.195542 0.753246 0.470174 Sn\n0.455218 0.475589 0.968704 Sn\n0.213516 0.391614 0.097502 H\n0.484786 0.589007 0.100074 H\n0.006523 0.064100 0.089594 H\n0.719137 0.886103 0.101113 H\n0.701033 0.918077 0.612313 H\n0.492811 0.574873 0.595360 H\n0.189267 0.410786 0.589048 H\n0.266212 0.812591 0.717939 H\n-0.017561 0.628584 0.725608 H\n0.753266 0.329637 0.720435 H\n0.478367 0.139509 0.734077 H\n0.978728 0.105334 0.607352 H\n0.494719 0.156519 0.218258 H\n-0.213967 0.330264 0.205069 H\n0.746354 -0.029178 0.336836 H\n0.056858 0.121027 0.319342 H\n0.221965 0.434818 0.357574 H\n0.033960 0.092092 0.837377 H\n0.533843 0.594282 0.343830 H\n0.753297 0.908199 0.851874 H\n0.241891 0.426415 0.844897 H\n0.528711 0.610333 0.833178 H\n-0.017553 0.636681 0.229655 H\n0.281372 0.802080 0.211838 H\n0.004659 0.842463 0.705850 C\n0.754737 0.092902 0.113816 C\n0.227790 0.624487 0.582224 C\n0.962525 0.886756 0.624788 C\n0.470251 0.380163 0.081981 C\n0.739008 0.118050 0.744634 C\n0.776107 0.112026 0.825687 C\n0.009609 0.912529 0.314791 C\n0.022949 0.847928 0.235349 C\n0.500602 0.403824 0.856182 C\n0.264409 0.645878 0.359277 C\n0.751791 0.119307 0.194993 C\n-0.088519 0.573259 0.970275 F\n0.650732 0.852148 0.470851 F\n0.981719 0.220737 0.468606 F\n0.249395 -0.054620 0.966420 F\n",
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"structure_string": "Rb4 Al2 O2 F10\n1.0\n6.280203 0.059439 -0.000000\n-0.976872 6.204047 0.000000\n-0.000000 -0.000000 7.549850\nRb Al O F\n4 2 2 10\ndirect\n0.501892 0.957873 0.250000 Rb\n0.042127 0.498108 0.750000 Rb\n0.498108 0.042127 0.750000 Rb\n0.957872 0.501892 0.250000 Rb\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.422040 0.422041 0.250000 O\n0.577960 0.577960 0.750000 O\n0.778054 0.778054 0.990613 F\n0.221946 0.221946 0.009387 F\n0.778054 0.778054 0.509387 F\n0.221946 0.221946 0.490613 F\n0.189470 0.810530 0.500000 F\n0.810530 0.189470 0.500000 F\n0.189470 0.810530 0.000000 F\n0.988689 0.988690 0.250000 F\n0.810530 0.189470 0.000000 F\n0.011311 0.011311 0.750000 F\n",
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{
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"updated_at": "2022-09-04T14:38:47.992513Z",
"structure_string": "Rb2 As1 Au1 F6\n1.0\n5.504026 -0.000000 3.177751\n1.834675 5.189245 3.177751\n-0.000000 -0.000000 6.355501\nRb As Au F\n2 1 1 6\ndirect\n0.750001 0.750001 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 As\n0.500001 0.500000 0.499999 Au\n0.771558 0.228443 0.228442 F\n0.228443 0.228443 0.771557 F\n0.228443 0.771558 0.771557 F\n0.228443 0.771558 0.228441 F\n0.771558 0.228443 0.771557 F\n0.771559 0.771558 0.228441 F\n",
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{
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"updated_at": "2022-09-04T14:38:44.440253Z",
"structure_string": "Li8 Co4 O4 F12\n1.0\n5.872694 0.000076 0.000034\n-0.000091 5.872694 -0.000005\n-0.000029 -0.000040 8.062580\nLi Co O F\n8 4 4 12\ndirect\n0.245670 0.260008 0.375138 Li\n0.260010 0.754330 0.125138 Li\n0.739991 0.245671 0.625136 Li\n0.754328 0.739992 0.875138 Li\n0.266432 0.508140 0.754659 Li\n0.491861 0.266431 0.004658 Li\n0.508138 0.733569 0.504659 Li\n0.733567 0.491862 0.254658 Li\n0.242918 0.996773 0.754110 Co\n0.757080 0.003227 0.254111 Co\n0.003227 0.242917 0.004112 Co\n0.996772 0.757082 0.504111 Co\n0.981588 0.203690 0.225176 O\n0.796312 0.981585 0.475179 O\n0.203686 0.018413 0.975176 O\n0.018413 0.796311 0.725177 O\n0.002217 0.285669 0.761236 F\n0.285672 0.997785 0.511236 F\n0.714329 0.002217 0.011237 F\n0.997783 0.714330 0.261237 F\n0.252650 0.493946 0.995953 F\n0.493947 0.747351 0.745952 F\n0.506053 0.252649 0.245952 F\n0.747349 0.506052 0.495952 F\n0.236685 0.528226 0.508729 F\n0.471777 0.236688 0.758729 F\n0.528223 0.763314 0.258730 F\n0.763316 0.471776 0.008729 F\n",
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{
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"structure_string": "Sr5 Fe4 Co1 O10\n1.0\n3.871624 -0.000000 0.000000\n0.000000 3.871624 0.000000\n-0.000000 -0.000000 17.558944\nSr Fe Co O\n5 4 1 10\ndirect\n0.499999 0.499999 0.097488 Sr\n0.499999 0.499999 0.299803 Sr\n0.499999 0.499999 0.500000 Sr\n0.499999 0.499999 0.700197 Sr\n0.499999 0.499999 0.902512 Sr\n0.000000 0.000000 0.202040 Fe\n0.000000 0.000000 0.400228 Fe\n0.000000 0.000000 0.599772 Fe\n0.000000 0.000000 0.797959 Fe\n0.000000 0.000000 0.000000 Co\n-0.000000 0.499999 -0.000000 O\n-0.000000 0.499999 0.200671 O\n-0.000000 0.499999 0.400243 O\n-0.000000 0.499999 0.599757 O\n-0.000000 0.499999 0.799329 O\n0.499999 0.000000 -0.000000 O\n0.499999 0.000000 0.200671 O\n0.499999 0.000000 0.400243 O\n0.499999 0.000000 0.599757 O\n0.499999 0.000000 0.799329 O\n",
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{
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"created_at": "2022-09-04T14:38:33.774269Z",
"updated_at": "2022-09-04T14:38:33.774293Z",
"structure_string": "Hf2 Hg6 Se4 Cl12\n1.0\n0.000000 6.556374 0.070696\n7.538148 0.000000 0.000000\n0.000000 -0.548010 -13.291201\nHf Hg Se Cl\n2 6 4 12\ndirect\n0.500000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.997767 0.304820 0.264741 Hg\n-0.000000 0.000000 0.500000 Hg\n0.002233 0.804820 0.235259 Hg\n0.002233 0.695181 0.735258 Hg\n0.997767 0.195180 0.764741 Hg\n0.000000 0.500000 0.000000 Hg\n0.194236 0.537920 0.170507 Se\n0.805763 0.462081 0.829493 Se\n0.194236 0.962081 0.670507 Se\n0.805763 0.037920 0.329493 Se\n0.176504 0.859982 0.942342 Cl\n0.823495 0.140018 0.057657 Cl\n0.176504 0.640018 0.442342 Cl\n0.372292 0.285474 0.932540 Cl\n0.372292 0.214526 0.432540 Cl\n0.641696 0.561398 0.335871 Cl\n0.641696 0.938602 0.835871 Cl\n0.358303 0.438602 0.664128 Cl\n0.627707 0.714526 0.067460 Cl\n0.823495 0.359982 0.557657 Cl\n0.358303 0.061398 0.164128 Cl\n0.627707 0.785475 0.567459 Cl\n",
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{
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"structure_string": "In2 As2 H4 O10\n1.0\n5.505528 0.000641 -0.435932\n-1.769789 5.411117 -0.848389\n-0.011651 -0.054934 6.749738\nIn As H O\n2 2 4 10\ndirect\n0.631012 0.725988 0.221474 In\n0.368989 0.274013 0.778526 In\n0.738017 0.879649 0.742824 As\n0.261984 0.120352 0.257176 As\n0.891555 0.362302 0.271964 H\n0.108446 0.637699 0.728037 H\n0.071462 0.615673 0.210947 H\n0.928539 0.384328 0.789054 H\n0.940907 0.071456 0.270021 O\n0.059093 0.928545 0.729980 O\n0.458409 0.240490 0.479223 O\n0.541592 0.759511 0.520778 O\n0.651525 0.651881 0.891718 O\n0.691367 0.147829 0.859599 O\n0.348476 0.348120 0.108283 O\n0.917985 0.542631 0.276367 O\n0.308634 0.852172 0.140402 O\n0.082015 0.457370 0.723634 O\n",
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"structure_string": "Na2 Tb1 Cu1 Cl6\n1.0\n6.250167 0.000000 3.608536\n2.083389 5.892715 3.608536\n-0.000000 -0.000000 7.217072\nTb Na Cu Cl\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750001 0.749999 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Cu\n0.743743 0.256257 0.256258 Cl\n0.256258 0.256257 0.743742 Cl\n0.256258 0.743742 0.743743 Cl\n0.256258 0.743742 0.256258 Cl\n0.743743 0.256257 0.743743 Cl\n0.743743 0.743742 0.256258 Cl\n",
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"structure_string": "Li4 Cr4 P4 O16\n1.0\n4.722610 0.011478 0.000058\n-0.015163 6.276704 0.000100\n-0.000366 0.000025 10.122512\nLi Cr P O\n4 4 4 16\ndirect\n0.251257 0.270136 0.297596 Li\n0.748748 0.729860 0.797601 Li\n0.751230 0.229841 0.796540 Li\n0.248772 0.770161 0.296534 Li\n0.794943 0.501987 0.078688 Cr\n0.205060 0.498016 0.578686 Cr\n0.294902 -0.001930 0.015451 Cr\n0.705100 0.001926 0.515450 Cr\n0.662896 0.521496 0.388939 P\n0.337100 0.478506 0.888941 P\n0.162924 0.978500 0.705191 P\n0.837077 0.021496 0.205191 P\n0.989242 0.515286 0.397495 O\n0.010756 0.484717 0.897495 O\n0.447811 0.488380 0.743820 O\n0.552188 0.511617 0.243816 O\n0.530669 0.728141 0.447912 O\n0.469333 0.271862 0.947921 O\n0.030712 0.771825 0.646257 O\n0.052173 0.988484 0.850301 O\n-0.020882 0.830759 0.131080 O\n0.020873 0.169239 0.631076 O\n0.489272 0.984702 0.696653 O\n0.510732 0.015292 0.196652 O\n0.520841 0.330718 0.463002 O\n0.947829 0.011515 0.350300 O\n0.969289 0.228167 0.146251 O\n0.479152 0.669285 0.962999 O\n",
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{
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"structure_string": "Sr3 La1 Co2 O8\n1.0\n6.793059 0.009294 0.000000\n-4.677946 4.925704 0.000000\n-0.000000 -0.000000 5.366777\nSr La Co O\n3 1 2 8\ndirect\n0.643213 0.356785 -0.000000 Sr\n0.359490 0.640509 -0.000000 Sr\n0.856518 0.143480 0.500000 Sr\n0.140232 0.859766 0.500000 La\n0.497486 0.502513 0.500000 Co\n0.997279 0.002719 -0.000000 Co\n0.841886 0.158112 -0.000000 O\n0.333999 0.665999 0.500000 O\n0.658266 0.341732 0.500000 O\n0.160254 0.839744 -0.000000 O\n0.755993 0.750310 0.746361 O\n0.249689 0.244005 0.253639 O\n0.249689 0.244005 0.746361 O\n0.755993 0.750310 0.253639 O\n",
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"created_at": "2022-09-04T14:38:44.423854Z",
"updated_at": "2022-09-04T14:38:44.423884Z",
"structure_string": "Rb2 Al2 Si6 O16\n1.0\n7.741951 -0.049935 1.952633\n-3.639965 6.833078 1.952633\n0.021079 0.034856 7.200275\nRb Al Si O\n2 2 6 16\ndirect\n0.286071 0.297962 0.855782 Rb\n0.702038 0.713929 0.144216 Rb\n0.596503 0.834180 0.659533 Al\n0.165820 0.403497 0.340465 Al\n0.800305 0.178731 0.224552 Si\n0.196872 0.811883 0.780146 Si\n0.188117 0.803128 0.219853 Si\n0.400199 0.160070 0.341978 Si\n0.839929 0.599801 0.658020 Si\n0.821269 0.199695 0.775447 Si\n0.968451 0.705885 0.405529 O\n0.337795 0.713977 0.748267 O\n0.738212 0.360015 0.733351 O\n0.353089 0.339604 0.279243 O\n0.660396 0.646911 0.720756 O\n0.706808 0.957582 0.391401 O\n0.294115 0.031548 0.594470 O\n0.326459 0.019179 0.215768 O\n0.152168 0.847832 -0.000000 O\n0.842345 0.157654 -0.000000 O\n0.007576 0.333790 0.213792 O\n0.286023 0.662205 0.251732 O\n0.980820 0.673541 0.784231 O\n0.666210 -0.007576 0.786207 O\n0.042418 0.293191 0.608597 O\n0.639985 0.261788 0.266648 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Rb-Si",
"density": 2.8487460868274654,
"density_atomic": 0.06868538211504693,
"volume": 378.5376043544522,
"volume_molar": 8.767718216829616,
"formula_full": "Rb2 Al2 Si6 O16",
"formula_reduced": "RbAlSi3O8",
"formula_anonymous": "ABC3D8",
"energy_above_hull": 2.553215123076923,
"spacegroup": 5
}
]
}