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"structure_string": "Mg2 H4 Se4 O12\n1.0\n0.000000 5.580969 0.007691\n5.183198 0.000000 0.000000\n0.000000 -5.460532 -9.159525\nMg H Se O\n2 4 4 12\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.698692 0.030861 0.467364 H\n0.698691 0.469139 0.967363 H\n0.301308 0.969139 0.532636 H\n0.301309 0.530862 0.032636 H\n0.321092 0.328892 0.333008 Se\n0.321092 0.171108 0.833008 Se\n0.678908 0.671109 0.666992 Se\n0.678908 0.828892 0.166992 Se\n0.685216 0.291293 0.922019 O\n0.685216 0.208707 0.422019 O\n0.729180 0.759215 0.024116 O\n0.729179 0.740786 0.524116 O\n0.270820 0.240785 0.975884 O\n0.153602 0.084736 0.216479 O\n0.846398 0.584736 0.283521 O\n0.846398 0.915265 0.783521 O\n0.153602 0.415265 0.716478 O\n0.314784 0.791293 0.577980 O\n0.270821 0.259215 0.475884 O\n0.314784 0.708707 0.077981 O\n",
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{
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"updated_at": "2022-09-04T14:36:44.153747Z",
"structure_string": "Li4 Mn4 Co2 O12\n1.0\n4.907749 0.024417 0.000000\n-2.445209 4.255297 -0.000000\n-0.000000 0.000000 9.953150\nLi Mn Co O\n4 4 2 12\ndirect\n0.159068 0.659068 0.750000 Li\n0.340933 0.840934 0.250000 Li\n0.659068 0.159068 0.750000 Li\n0.840933 0.340933 0.250000 Li\n0.163438 0.836563 0.500000 Mn\n0.336563 0.663438 0.000000 Mn\n0.663438 0.336563 0.000000 Mn\n0.836563 0.163438 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.500000 0.500001 0.500000 Co\n0.503027 0.162319 0.394287 O\n0.832421 0.832421 0.399562 O\n0.337682 0.996974 0.894287 O\n0.667581 0.667581 0.899562 O\n0.332420 0.332420 0.100438 O\n0.003027 0.662319 0.105713 O\n0.496974 0.837683 0.605713 O\n0.162319 0.503027 0.394287 O\n0.996974 0.337683 0.894287 O\n0.837682 0.496974 0.605713 O\n0.167580 0.167580 0.600438 O\n0.662319 0.003027 0.105713 O\n",
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{
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"updated_at": "2022-09-04T14:36:46.395648Z",
"structure_string": "Li4 Co2 Si4 O12\n1.0\n2.872880 4.798655 0.114742\n-2.872880 4.798655 -0.114742\n-0.220061 0.000000 9.210230\nLi Co Si O\n4 2 4 12\ndirect\n0.609972 0.725368 0.881381 Li\n0.274633 0.390029 0.381381 Li\n0.725368 0.609972 0.618619 Li\n0.390029 0.274633 0.118619 Li\n0.248874 0.248874 0.750000 Co\n0.751128 0.751128 0.250000 Co\n0.139110 0.794783 0.634252 Si\n0.205218 0.860891 0.134252 Si\n0.794783 0.139110 0.865748 Si\n0.860891 0.205218 0.365748 Si\n0.757644 0.520249 0.412959 O\n0.479752 0.242357 0.912959 O\n0.000000 0.000000 0.000000 O\n0.121942 0.121942 0.250000 O\n0.000000 -0.000000 0.500000 O\n0.371104 0.855303 0.706773 O\n0.520250 0.757644 0.087041 O\n0.242357 0.479751 0.587041 O\n0.144698 0.628897 0.206773 O\n0.855303 0.371104 0.793227 O\n0.878059 0.878059 0.750000 O\n0.628897 0.144698 0.293227 O\n",
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{
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"created_at": "2022-09-04T14:36:44.440657Z",
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"structure_string": "Zn2 B4 H16\n1.0\n4.265517 0.000000 0.000000\n0.000000 5.184536 0.000000\n0.000000 0.000000 8.172818\nZn B H\n2 4 16\ndirect\n0.000000 0.287479 0.009592 Zn\n0.000000 0.712522 0.509592 Zn\n0.500000 0.930359 0.472718 B\n0.000000 0.542123 0.246103 B\n0.000000 0.457878 0.746103 B\n0.500000 0.069641 0.972718 B\n0.720946 0.971820 0.570515 H\n0.000000 0.584931 0.875742 H\n0.500000 0.709404 0.420415 H\n0.500000 0.914615 0.863252 H\n0.247082 0.513238 0.677937 H\n0.500000 0.085385 0.363252 H\n0.000000 0.777058 0.256324 H\n0.000000 0.415070 0.375742 H\n0.247082 0.486763 0.177937 H\n0.279055 0.971820 0.570515 H\n0.000000 0.222942 0.756324 H\n0.752919 0.486763 0.177937 H\n0.720946 0.028181 0.070515 H\n0.500000 0.290597 0.920416 H\n0.279055 0.028181 0.070515 H\n0.752919 0.513238 0.677937 H\n",
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{
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"updated_at": "2022-09-04T14:36:56.333371Z",
"structure_string": "Li4 Ni4 Bi2 O12\n1.0\n5.345840 0.038443 0.000000\n2.692600 4.679543 0.000000\n0.000000 0.000000 9.961409\nLi Ni Bi O\n4 4 2 12\ndirect\n0.500000 0.151127 0.750000 Li\n0.500000 0.348872 0.250000 Li\n0.500000 0.651127 0.750000 Li\n0.500000 0.848872 0.250000 Li\n0.328074 0.335963 0.000000 Ni\n0.328074 0.835963 0.500000 Ni\n0.671927 0.164036 0.500000 Ni\n0.671927 0.664036 0.000000 Ni\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.623747 0.344230 0.888799 O\n0.623746 0.032024 0.111201 O\n0.376254 0.655769 0.111201 O\n0.376254 0.467975 0.611201 O\n0.376254 0.155769 0.388799 O\n0.000000 0.136038 0.599969 O\n0.376254 0.967975 0.888799 O\n0.000000 0.636038 0.900031 O\n0.000000 0.363961 0.099969 O\n0.623747 0.532023 0.388799 O\n0.000000 0.863961 0.400031 O\n0.623747 0.844230 0.611201 O\n",
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{
"id": "jvasp-19282",
"created_at": "2022-09-04T14:37:00.103610Z",
"updated_at": "2022-09-04T14:37:00.103643Z",
"structure_string": "Al4 Fe4 O14\n1.0\n5.665597 0.000081 3.271183\n1.888624 5.341846 3.271159\n-0.000243 -0.000203 6.542787\nAl Fe O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Al\n-0.000000 0.500001 0.500000 Al\n0.500000 0.500000 -0.000000 Al\n0.500000 0.500001 0.500000 Al\n0.000000 0.500000 -0.000000 Fe\n0.500001 -0.000001 -0.000001 Fe\n0.000001 -0.000001 0.500000 Fe\n0.000000 -0.000000 -0.000000 Fe\n0.656699 0.093322 0.093272 O\n0.093389 0.093326 0.656653 O\n0.656682 0.656696 0.093277 O\n0.906611 0.343376 0.343361 O\n0.343347 0.906675 0.343320 O\n0.343317 0.343306 0.906723 O\n0.343301 0.906680 0.906728 O\n0.906610 0.343333 0.906721 O\n0.093390 0.656624 0.656639 O\n0.656654 0.093325 0.656680 O\n0.375037 0.374992 0.374964 O\n0.624963 0.625009 0.625036 O\n0.906611 0.906675 0.343348 O\n0.093389 0.656669 0.093278 O\n",
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"created_at": "2022-09-04T14:36:44.802480Z",
"updated_at": "2022-09-04T14:36:44.802499Z",
"structure_string": "H8 C12 S1 O1\n1.0\n4.663441 0.001175 1.089868\n1.191387 5.316442 0.748721\n-0.186720 0.069634 8.645142\nH C S O\n8 12 1 1\ndirect\n0.214734 0.553979 0.405666 H\n0.820595 0.719458 0.889644 H\n0.125667 0.241657 0.913903 H\n0.845963 0.293839 0.684579 H\n0.530463 0.649929 0.034509 H\n0.548908 0.341158 0.237798 H\n0.763112 0.323189 0.472434 H\n0.001541 0.576748 0.166695 H\n0.945738 0.741140 0.233876 C\n0.070843 0.729071 0.368324 C\n0.618568 0.015637 0.040387 C\n0.755916 0.963272 0.184640 C\n0.009651 0.936743 0.458510 C\n0.694700 0.169012 0.275748 C\n0.124805 0.943908 0.600748 C\n0.597079 0.803103 0.949445 C\n0.393673 0.889923 0.831250 C\n0.176232 0.106105 0.827342 C\n0.027786 0.136269 0.699581 C\n0.816307 0.157379 0.407867 C\n0.403649 0.718507 0.674170 S\n0.519007 0.238409 -0.002719 O\n",
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"structure_string": "Zn4 Hg4 O2 F12\n1.0\n6.465389 0.000000 3.732794\n2.155129 6.095627 3.732794\n0.000000 0.000000 7.465589\nZn Hg O F\n4 4 2 12\ndirect\n0.000000 0.000000 0.000000 Zn\n-0.000000 -0.000000 0.500000 Zn\n0.500000 -0.000000 -0.000000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.500000 0.500000 0.499999 Hg\n-0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 -0.000001 Hg\n0.625000 0.625000 0.624999 O\n0.375000 0.375000 0.375000 O\n0.674518 0.674518 0.075481 F\n0.325482 0.924518 0.325481 F\n0.674518 0.075482 0.075482 F\n0.674518 0.075482 0.674518 F\n0.075482 0.674518 0.075481 F\n0.325482 0.325482 0.924518 F\n0.924518 0.924518 0.325481 F\n0.924518 0.325482 0.924517 F\n0.075482 0.674518 0.674518 F\n0.325482 0.924518 0.924517 F\n0.924518 0.325482 0.325481 F\n0.075482 0.075482 0.674518 F\n",
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{
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"created_at": "2022-09-04T14:36:58.097488Z",
"updated_at": "2022-09-04T14:36:58.097500Z",
"structure_string": "Rb12 Br8 O2\n1.0\n9.264329 0.045283 0.218368\n0.214346 9.261959 0.218368\n0.046117 0.045283 9.266787\nRb Br O\n12 8 2\ndirect\n0.220468 0.560708 0.429726 Rb\n0.720468 0.929726 0.060708 Rb\n0.060708 0.720467 0.929726 Rb\n0.439293 0.570274 0.779533 Rb\n0.570275 0.779533 0.439293 Rb\n0.779533 0.439292 0.570275 Rb\n0.929726 0.060707 0.720468 Rb\n0.070275 0.939292 0.279533 Rb\n0.939293 0.279533 0.070274 Rb\n0.560708 0.429726 0.220467 Rb\n0.429726 0.220467 0.560708 Rb\n0.279533 0.070274 0.939293 Rb\n0.878571 0.621429 0.250000 Br\n0.250001 0.878570 0.621430 Br\n0.621430 0.250000 0.878571 Br\n0.121430 0.378570 0.750000 Br\n0.750000 0.121429 0.378571 Br\n0.378571 0.750000 0.121430 Br\n0.250000 0.250000 0.250000 Br\n0.750001 0.750000 0.750001 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"structure_string": "Li4 Ni2 C4 O12\n1.0\n-0.000000 -7.937245 -2.782584\n-5.139959 -0.000000 -2.782584\n-0.000000 -0.000000 -5.565170\nLi Ni C O\n4 2 4 12\ndirect\n0.656339 0.911100 0.537644 Li\n0.156339 0.588900 0.698745 Li\n0.843662 0.411100 0.443984 Li\n0.343661 0.088900 0.105085 Li\n0.500000 0.500000 0.268215 Ni\n-0.000000 -0.000000 0.018216 Ni\n0.701033 0.943914 0.967284 C\n0.201033 0.556086 0.161200 C\n0.798968 0.443914 0.918317 C\n0.298967 0.056086 0.612233 C\n0.455844 0.137602 0.468575 O\n0.955844 0.362398 0.856177 O\n0.732261 0.428094 0.173979 O\n0.720187 0.535454 0.733741 O\n0.279814 0.464546 0.989382 O\n0.779814 0.035454 0.703929 O\n0.044156 0.637602 0.174419 O\n0.544156 0.862398 0.062020 O\n0.767740 0.928094 0.156239 O\n0.232261 0.071906 0.852074 O\n0.267740 0.571906 0.334333 O\n0.220187 -0.035454 0.519196 O\n",
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"created_at": "2022-09-04T14:36:46.284914Z",
"updated_at": "2022-09-04T14:36:46.284940Z",
"structure_string": "H12 C8 S2\n1.0\n5.112882 0.002314 0.000671\n-0.006478 5.720053 -1.440258\n0.000896 -0.023090 6.999993\nH C S\n12 8 2\ndirect\n0.653614 0.029666 0.861365 H\n0.653714 0.394721 0.109553 H\n0.902134 0.177433 0.424694 H\n0.390037 0.057895 0.170818 H\n0.916758 0.057858 0.170906 H\n0.653704 0.529684 0.361366 H\n0.404683 0.177350 0.424622 H\n0.404594 0.677334 0.924628 H\n0.902048 0.677430 0.924709 H\n0.389950 0.557871 0.670824 H\n0.916668 0.557832 0.670925 H\n0.653628 0.894693 0.609553 H\n0.903360 0.726969 0.781725 C\n0.403458 0.726960 0.781682 C\n0.653526 0.857376 0.756238 C\n0.903448 0.226987 0.281716 C\n0.403546 0.226980 0.281678 C\n0.653614 0.357398 0.256237 C\n0.153605 0.360734 0.274359 C\n0.153519 0.860713 0.774359 C\n0.153832 0.637163 0.268301 S\n0.153747 0.137138 0.768289 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
"H",
"C",
"S"
],
"chemical_system": "C-H-S",
"density": 1.3988109198908512,
"density_atomic": 0.10755234823280777,
"volume": 204.55155430338732,
"volume_molar": 5.599264784962648,
"formula_full": "H12 C8 S2",
"formula_reduced": "H6C4S",
"formula_anonymous": "AB4C6",
"energy_above_hull": 4.5581972727272735,
"spacegroup": 6
}
]
}