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{
"id": "jvasp-99876",
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{
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{
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"structure_string": "Li5 Ti2 Co5 O12\n1.0\n5.028144 0.007586 -0.001870\n-2.515833 -4.408964 0.010575\n-1.888921 0.059361 -9.548883\nLi Ti Co O\n5 2 5 12\ndirect\n0.332049 0.157523 0.993577 Li\n0.819828 0.148275 0.506137 Li\n0.176076 0.858579 0.503614 Li\n0.918208 0.835455 0.749995 Li\n0.687664 0.868234 0.996904 Li\n0.253422 0.505498 0.750068 Ti\n0.753262 0.506071 0.250120 Ti\n0.405345 0.818896 0.245502 Co\n0.499431 0.504993 0.499583 Co\n0.582794 0.165510 0.750015 Co\n0.100447 0.194361 0.254125 Co\n0.011651 0.515671 0.000705 Co\n0.524004 0.829423 0.633825 O\n0.228748 0.182411 0.633464 O\n0.479573 0.183031 0.369470 O\n0.118542 0.511550 0.377234 O\n0.613640 0.479423 0.864953 O\n0.308660 0.833497 0.866349 O\n0.955561 0.187827 0.866567 O\n0.026986 0.832564 0.128166 O\n0.389283 0.504158 0.122696 O\n0.711182 0.185903 0.131119 O\n0.863652 0.475907 0.635078 O\n0.797228 0.829641 0.370677 O\n",
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{
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"created_at": "2022-09-04T14:36:08.847195Z",
"updated_at": "2022-09-04T14:36:08.847221Z",
"structure_string": "Ca4 Al4 B4 O16\n1.0\n5.799868 0.000000 0.000000\n0.000000 7.286398 -3.956868\n0.000000 -0.001622 8.684237\nCa Al B O\n4 4 4 16\ndirect\n0.011328 0.949924 0.185383 Ca\n0.511329 0.764542 0.814618 Ca\n0.011328 0.050076 0.814618 Ca\n0.511329 0.235459 0.185383 Ca\n0.739408 0.278817 0.587875 Al\n0.739408 0.721184 0.412125 Al\n0.239408 0.690942 0.412125 Al\n0.239408 0.309059 0.587875 Al\n0.474912 0.846754 0.218951 B\n0.974912 0.372197 0.218951 B\n0.974912 0.627803 0.781050 B\n0.474912 0.153247 0.781050 B\n0.779505 0.517483 0.736189 O\n0.942914 0.812250 0.884551 O\n0.493166 0.265102 0.465608 O\n0.442913 0.072302 0.884551 O\n0.993166 0.200507 0.465608 O\n0.279505 0.218706 0.736189 O\n0.442913 0.927699 0.115449 O\n0.993166 0.799494 0.534392 O\n0.692469 0.829326 0.277375 O\n0.692469 0.170674 0.722626 O\n0.192468 0.551952 0.722626 O\n0.192468 0.448049 0.277375 O\n0.279505 0.781294 0.263811 O\n0.779505 0.482517 0.263811 O\n0.493166 0.734899 0.534392 O\n0.942914 0.187751 0.115449 O\n",
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"formula_full": "Ca4 Al4 B4 O16",
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},
{
"id": "jvasp-32441",
"created_at": "2022-09-04T14:36:39.470788Z",
"updated_at": "2022-09-04T14:36:39.470809Z",
"structure_string": "Sb1 S2 N1 Cl6\n1.0\n6.087097 -0.000000 3.512825\n2.590431 5.991066 2.541585\n0.014937 -0.016331 7.004453\nSb S N Cl\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.688623 0.311377 S\n0.500000 0.311378 0.688622 S\n0.500000 0.500000 0.499999 N\n0.937313 0.815257 0.815255 Cl\n-0.000000 0.696008 0.303992 Cl\n0.567826 0.184744 0.184744 Cl\n0.000000 0.303993 0.696007 Cl\n0.062688 0.184744 0.184744 Cl\n0.432175 0.815257 0.815255 Cl\n",
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"density_atomic": 0.039180426726321695,
"volume": 255.2294815431892,
"volume_molar": 15.370278639549072,
"formula_full": "Sb1 S2 N1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 71
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{
"id": "jvasp-99677",
"created_at": "2022-09-04T14:36:34.781424Z",
"updated_at": "2022-09-04T14:36:34.781450Z",
"structure_string": "K2 Tl1 Ga1 I6\n1.0\n7.366669 -0.000000 4.253148\n2.455556 6.945361 4.253148\n-0.000000 -0.000000 8.506296\nK Tl Ga I\n2 1 1 6\ndirect\n0.750001 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n0.766742 0.233258 0.233259 I\n0.233259 0.233258 0.766742 I\n0.233259 0.766741 0.766742 I\n0.233259 0.766741 0.233259 I\n0.766742 0.233258 0.766742 I\n0.766742 0.766741 0.233259 I\n",
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},
{
"id": "jvasp-99086",
"created_at": "2022-09-04T14:36:09.737499Z",
"updated_at": "2022-09-04T14:36:09.737517Z",
"structure_string": "Ba8 Na2 Ru6 O24\n1.0\n5.832126 -0.000000 0.000000\n-2.916062 5.050769 -0.000000\n0.000000 -0.000000 19.224905\nBa Na Ru O\n8 2 6 24\ndirect\n0.000000 0.000000 0.116816 Ba\n0.000000 0.000000 0.616816 Ba\n0.333334 0.666667 0.372583 Ba\n0.666668 0.333333 0.872583 Ba\n0.666668 0.333333 0.496825 Ba\n0.333334 0.666667 0.996825 Ba\n0.333334 0.666667 0.745785 Ba\n0.666668 0.333333 0.245785 Ba\n0.666668 0.333333 0.059444 Na\n0.333334 0.666667 0.559445 Na\n0.333334 0.666667 0.183671 Ru\n0.666668 0.333333 0.683672 Ru\n0.000000 0.000000 0.434756 Ru\n0.000000 0.000000 0.799869 Ru\n0.000000 0.000000 0.299868 Ru\n0.000000 0.000000 0.934757 Ru\n0.155926 0.311852 0.488358 O\n0.513249 0.026498 0.628268 O\n0.486752 0.973502 0.128268 O\n0.026499 0.513249 0.128268 O\n0.513249 0.486751 0.628268 O\n0.844075 0.688148 0.988358 O\n0.155927 0.844074 0.488358 O\n0.688149 0.844074 0.488358 O\n0.311852 0.155926 0.988358 O\n0.844075 0.155926 0.988358 O\n0.691367 0.845683 0.864677 O\n0.668409 0.834204 0.244775 O\n0.845684 0.154317 0.364677 O\n0.154317 0.845683 0.864677 O\n0.154317 0.308634 0.864677 O\n0.308634 0.154317 0.364677 O\n0.834205 0.668408 0.744775 O\n0.165797 0.834204 0.244775 O\n0.973503 0.486751 0.628268 O\n0.331592 0.165796 0.744775 O\n0.834204 0.165796 0.744775 O\n0.165797 0.331592 0.244775 O\n0.845684 0.691366 0.364677 O\n0.486752 0.513249 0.128268 O\n",
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{
"id": "jvasp-48427",
"created_at": "2022-09-04T14:36:09.720983Z",
"updated_at": "2022-09-04T14:36:09.721000Z",
"structure_string": "Li6 Co2 O2 F6\n1.0\n2.935231 -0.002138 0.000821\n-1.463996 4.899406 0.015352\n-0.004221 -1.926932 9.753938\nLi Co O F\n6 2 2 6\ndirect\n0.752293 0.505617 0.129535 Li\n0.500682 0.002328 0.250197 Li\n0.500507 0.002261 0.750185 Li\n-0.003832 -0.006442 0.499944 Li\n0.249023 0.499011 0.370855 Li\n0.004876 0.011015 0.000445 Li\n0.742935 0.487029 0.647100 Co\n0.258172 0.517514 0.853287 Co\n0.884819 0.770869 0.817237 O\n0.116230 0.233674 0.683152 O\n0.875777 0.752671 0.310832 F\n0.625883 0.252886 0.433284 F\n0.629650 0.260469 0.949750 F\n0.125427 0.251970 0.189564 F\n0.375292 0.751735 0.067110 F\n0.371506 0.744116 0.550645 F\n",
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{
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"created_at": "2022-09-04T14:37:11.748507Z",
"updated_at": "2022-09-04T14:37:11.748543Z",
"structure_string": "Ca2 P4 H8 O8\n1.0\n5.355968 0.000000 -2.010264\n-0.478221 6.424645 -1.274129\n-0.062377 0.040944 7.973922\nCa P H O\n2 4 8 8\ndirect\n0.169333 0.750001 0.000000 Ca\n0.830668 0.250000 0.000001 Ca\n0.541988 0.776350 0.710625 P\n0.831364 0.723650 0.289375 P\n0.458012 0.223650 0.289375 P\n0.168636 0.276350 0.710625 P\n0.601172 0.571694 0.652441 H\n0.086642 0.359590 0.548814 H\n0.398828 0.428306 0.347559 H\n0.051267 0.071693 0.652441 H\n0.462172 0.859591 0.548814 H\n0.913358 0.640410 0.451187 H\n0.537828 0.140409 0.451186 H\n0.948733 0.928307 0.347560 H\n0.211162 0.104452 0.154887 O\n0.056276 0.395548 0.845113 O\n0.549303 0.732922 0.223305 O\n0.674002 0.232921 0.223305 O\n0.450697 0.267078 0.776696 O\n0.943724 0.604452 0.154888 O\n0.788838 0.895548 0.845113 O\n0.325998 0.767079 0.776695 O\n",
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{
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"created_at": "2022-09-04T14:37:11.639229Z",
"updated_at": "2022-09-04T14:37:11.639254Z",
"structure_string": "K2 Li4 H6 O6\n1.0\n0.000000 5.127244 -0.214047\n5.553222 0.000000 0.000000\n0.000000 -0.419879 -6.962547\nK Li H O\n2 4 6 6\ndirect\n0.778693 0.250000 0.499522 K\n0.221307 0.750000 0.500479 K\n0.637233 0.549066 0.134627 Li\n0.637233 0.950933 0.134627 Li\n0.362766 0.450933 0.865374 Li\n0.362766 0.049067 0.865374 Li\n0.787947 0.250000 0.936450 H\n0.212052 0.750000 0.063551 H\n0.833741 0.750000 0.805239 H\n0.166258 0.250000 0.194762 H\n0.776048 0.750000 0.704345 H\n0.223952 0.250000 0.295656 H\n0.907945 0.750000 0.208075 O\n0.092054 0.250000 0.791926 O\n0.700849 0.750000 0.365568 O\n0.375522 0.750000 0.991508 O\n0.299150 0.250000 0.634433 O\n0.624477 0.250000 0.008493 O\n",
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{
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"created_at": "2022-09-04T14:36:21.721251Z",
"updated_at": "2022-09-04T14:36:21.721276Z",
"structure_string": "H32 C8 N4 Cl4\n1.0\n-7.119100 3.579325 4.915135\n7.119100 -3.579325 4.915135\n7.119100 3.579325 -4.915135\nH C N Cl\n32 8 4 4\ndirect\n0.927775 0.858791 0.786565 H\n0.112275 0.402091 0.769870 H\n0.632221 0.342405 0.230130 H\n0.867781 0.097909 0.710185 H\n0.387725 0.157595 0.289816 H\n0.887726 0.597910 0.230130 H\n0.367780 0.657595 0.769870 H\n0.132221 0.902091 0.289815 H\n0.612276 0.842405 0.710185 H\n0.819514 0.258144 0.332883 H\n0.680488 0.013369 0.438631 H\n0.574739 0.241856 0.561370 H\n0.074738 0.513369 0.332882 H\n0.180487 0.741856 0.667118 H\n0.319514 0.986632 0.561369 H\n0.425262 0.758144 0.438631 H\n0.925263 0.486632 0.667119 H\n0.516473 0.144561 0.091680 H\n0.052881 0.424793 0.908321 H\n0.072226 0.141210 0.213436 H\n0.427775 0.641210 0.068984 H\n0.572227 0.358790 0.931017 H\n0.753069 0.779896 0.532965 H\n0.246932 0.220104 0.467036 H\n0.746933 0.279896 0.026828 H\n0.253069 0.720104 0.973173 H\n0.016473 0.924793 0.371912 H\n0.483528 0.855440 0.908321 H\n0.947120 0.575208 0.091680 H\n0.447120 0.355440 0.371912 H\n0.983528 0.075207 0.628089 H\n0.552882 0.644561 0.628088 H\n0.832260 0.022066 0.600250 C\n0.078183 0.477934 0.810193 C\n0.667741 0.267990 0.189807 C\n0.421818 0.232010 0.399751 C\n0.578184 0.767990 0.600250 C\n0.332260 0.732010 0.810193 C\n0.167741 0.977934 0.399750 C\n0.921818 0.522067 0.189807 C\n0.780653 0.852773 0.633425 N\n0.219348 0.147227 0.366576 N\n0.280653 0.647227 0.927880 N\n0.719349 0.352773 0.072121 N\n0.712294 0.637472 0.349764 Cl\n0.212293 0.862529 0.074821 Cl\n0.787708 0.137471 0.925179 Cl\n0.287708 0.362529 0.650237 Cl\n",
"nsites": 48,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N",
"density": 1.0811419843571397,
"density_atomic": 0.09581192549935583,
"volume": 500.98147751265805,
"volume_molar": 6.28537703277917,
"formula_full": "H32 C8 N4 Cl4",
"formula_reduced": "H8C2NCl",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.8290106097916654,
"spacegroup": 72
}
]
}