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{
"id": "jvasp-118984",
"created_at": "2022-09-04T14:38:52.552733Z",
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"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.875287 0.008171 -0.618761\n-1.859644 5.264134 -1.357099\n0.012181 -0.027296 6.391683\nLi Mn Co O\n6 2 2 10\ndirect\n0.196838 0.897384 0.405963 Li\n0.992489 0.500875 0.000782 Li\n0.410346 0.305403 0.788367 Li\n0.606951 0.691690 0.213709 Li\n0.797909 0.109279 0.593245 Li\n0.796672 0.592885 0.591767 Li\n-0.000284 0.999214 0.998502 Mn\n0.395610 0.791547 0.791593 Mn\n0.201065 0.402299 0.403240 Co\n0.600146 0.201106 0.201707 Co\n0.480184 0.741070 0.511814 O\n0.294573 0.863071 0.085313 O\n0.124008 0.466824 0.697207 O\n0.488286 0.251938 0.477657 O\n0.700339 0.678781 0.906514 O\n0.902869 0.069131 0.289172 O\n0.113808 0.951302 0.724255 O\n0.899096 0.522513 0.297733 O\n0.297313 0.331951 0.115070 O\n0.701786 0.131721 0.906380 O\n",
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{
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"structure_string": "H10 C6 S2 N2\n1.0\n4.568589 -0.114974 1.871211\n-0.193768 5.230532 1.892383\n0.130075 0.073843 7.795664\nH C S N\n10 6 2 2\ndirect\n0.318450 0.904251 0.862800 H\n0.035247 0.376208 0.840312 H\n0.463262 0.605019 0.112799 H\n0.480940 0.744828 0.458265 H\n0.620800 0.948442 0.208379 H\n0.035249 0.876211 0.340313 H\n0.463260 0.105016 0.612798 H\n0.480936 0.244824 0.958265 H\n0.620797 0.448438 0.708378 H\n0.318452 0.404256 0.362801 H\n0.576107 0.244183 0.804294 C\n0.361941 0.107223 0.765591 C\n0.576111 0.744186 0.304294 C\n0.361943 0.607228 0.265591 C\n0.866814 0.616260 0.268645 C\n0.866812 0.116255 0.768645 C\n0.923364 0.353675 0.203042 S\n0.923361 0.853670 0.703042 S\n0.077876 0.221813 0.792944 N\n0.077879 0.721817 0.292944 N\n",
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{
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"structure_string": "Li1 Ni3 O1 F5\n1.0\n4.416492 0.000002 2.565316\n-1.373024 4.621874 -2.646056\n0.002094 0.002154 5.148975\nLi Ni O F\n1 3 1 5\ndirect\n0.146978 0.430248 0.162890 Li\n0.367931 0.027182 0.329687 Ni\n0.656231 0.951126 0.623450 Ni\n0.833656 0.569698 0.878831 Ni\n0.545321 0.750376 0.258094 O\n0.061844 0.247253 0.445695 F\n0.255409 0.760636 0.929751 F\n0.760597 0.257134 0.057909 F\n0.437112 0.259062 0.753810 F\n0.934918 0.747275 0.559877 F\n",
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{
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"structure_string": "Li6 Si2 Ni2 O10\n1.0\n4.964600 0.022366 -0.006667\n1.528357 5.300212 0.000742\n1.734559 0.987828 6.104321\nLi Si Ni O\n6 2 2 10\ndirect\n0.486925 0.252855 0.004562 Li\n0.301921 0.448544 0.404114 Li\n0.294758 0.950561 0.405343 Li\n0.705243 0.049440 0.594656 Li\n0.698080 0.551457 0.595885 Li\n0.513076 0.747146 0.995437 Li\n0.901854 0.845313 0.219773 Si\n0.098147 0.154688 0.780226 Si\n0.099815 0.651577 0.793485 Ni\n0.900186 0.348424 0.206514 Ni\n0.358146 0.340251 0.719162 O\n0.639382 0.129633 0.279962 O\n0.641855 0.659749 0.280837 O\n0.157024 0.052823 0.093264 O\n0.996263 0.761115 0.467894 O\n0.161423 0.568492 0.112344 O\n0.838578 0.431509 0.887655 O\n0.003738 0.238886 0.532105 O\n0.842977 0.947178 0.906735 O\n0.360619 0.870368 0.720037 O\n",
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{
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"structure_string": "H10 C6 S2 N2\n1.0\n4.954190 -0.018110 -0.558214\n-0.834976 6.130692 -1.431634\n-0.015474 0.100291 6.362039\nH C S N\n10 6 2 2\ndirect\n0.864470 0.172257 0.054629 H\n0.187914 0.844906 0.986030 H\n0.724919 0.109859 0.491060 H\n0.725356 0.610853 0.991363 H\n0.725201 0.850678 0.749854 H\n0.185341 0.347737 0.488834 H\n0.863242 0.914083 0.313513 H\n0.860674 0.412963 0.813924 H\n0.861890 0.672677 0.553499 H\n0.724774 0.350366 0.248855 H\n0.923647 0.304558 0.201531 C\n0.923057 0.804079 0.700914 C\n0.922756 0.560475 0.945113 C\n0.923340 0.061096 0.445596 C\n0.066559 0.498166 0.139047 C\n0.066559 0.997972 0.639244 C\n0.346488 0.640369 0.281225 S\n0.346490 0.139518 0.782076 S\n0.081602 0.722642 0.863882 N\n0.081737 0.224812 0.366043 N\n",
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{
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"created_at": "2022-09-04T14:38:08.096223Z",
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"structure_string": "B1 H6 C1 N3 F4\n1.0\n5.119907 -0.125189 -0.125387\n-0.133231 5.119703 -0.125387\n-0.133231 -0.133441 5.119498\nB H C N F\n1 6 1 3 4\ndirect\n0.421270 0.421269 0.421270 B\n0.744384 0.979407 0.297426 H\n0.979411 0.744382 0.297426 H\n0.297427 0.979405 0.744382 H\n0.979411 0.297425 0.744382 H\n0.297427 0.744384 0.979406 H\n0.744384 0.297428 0.979406 H\n0.008719 0.008719 0.008721 C\n0.905145 0.905143 0.217278 N\n0.905145 0.217278 0.905143 N\n0.217280 0.905143 0.905143 N\n0.465992 0.465992 0.154736 F\n0.465991 0.154736 0.465990 F\n0.154737 0.465992 0.465990 F\n0.587285 0.587286 0.587284 F\n",
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{
"id": "jvasp-35119",
"created_at": "2022-09-04T14:37:39.929923Z",
"updated_at": "2022-09-04T14:37:39.929950Z",
"structure_string": "Ba2 Al2 Si8 N10 O6\n1.0\n-0.000000 0.000000 -5.674543\n0.000000 -6.898558 2.837271\n-9.459789 0.000000 0.000000\nBa Al Si N O\n2 2 8 10 6\ndirect\n0.974355 0.948712 0.486836 Ba\n0.025645 0.051288 0.986837 Ba\n0.471161 0.942323 0.256829 Al\n0.528839 0.057678 0.756829 Al\n0.710904 0.421809 0.545902 Si\n0.289096 0.578192 0.045902 Si\n0.576469 0.655207 0.768228 Si\n0.078738 0.655207 0.768228 Si\n0.921261 0.344793 0.268228 Si\n0.702303 0.404606 0.988663 Si\n0.297697 0.595394 0.488663 Si\n0.423530 0.344793 0.268228 Si\n0.975297 0.447359 0.099674 N\n0.527938 0.552641 0.599674 N\n0.024703 0.552641 0.599674 N\n0.472062 0.447359 0.099674 N\n0.290434 0.580870 0.860432 N\n0.592267 0.184535 0.920647 N\n0.800168 0.600336 0.864692 N\n0.199832 0.399665 0.364692 N\n0.407733 0.815466 0.420647 N\n0.709566 0.419131 0.360432 N\n0.400648 0.801297 0.101010 O\n0.800377 0.106024 0.247692 O\n0.305646 0.106024 0.247692 O\n0.199622 0.893976 0.747692 O\n0.694354 0.893976 0.747692 O\n0.599352 0.198704 0.601010 O\n",
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{
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"created_at": "2022-09-04T14:36:44.643968Z",
"updated_at": "2022-09-04T14:36:44.643995Z",
"structure_string": "Co1 Sn1 C4 Cl3 O4\n1.0\n6.376165 -0.002055 -1.120337\n-1.334865 6.234734 -1.120848\n-0.001147 -0.001934 6.473672\nCo Sn C Cl O\n1 1 4 3 4\ndirect\n0.270842 0.270852 0.270840 Co\n-0.007478 -0.007494 -0.007479 Sn\n0.299386 0.053635 0.406939 C\n0.406976 0.299395 0.053619 C\n0.053622 0.406951 0.299392 C\n0.468380 0.468427 0.468400 C\n0.672169 0.878360 0.105963 Cl\n0.105918 0.672153 0.878356 Cl\n0.878378 0.105911 0.672184 Cl\n0.496812 0.321009 0.917247 O\n0.594920 0.594975 0.594955 O\n0.917247 0.496757 0.321022 O\n0.321015 0.917266 0.496751 O\n",
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"structure_string": "Li3 V1 Cr1 P4 O14\n1.0\n4.942688 -0.007049 0.022689\n-2.258042 6.635253 -0.010769\n-0.021402 -0.078883 8.180230\nLi V Cr P O\n3 1 1 4 14\ndirect\n0.829131 0.341626 0.137896 Li\n0.284692 0.092379 0.335758 Li\n0.167264 0.661842 0.648065 Li\n0.793840 0.277505 0.506680 V\n0.216066 0.727485 0.995185 Cr\n0.596348 0.477959 0.823477 P\n0.797105 0.913662 0.206607 P\n0.210744 0.082384 0.717254 P\n0.394673 0.522671 0.316375 P\n0.196828 0.497371 0.462993 O\n0.234780 0.512102 0.154853 O\n0.381753 0.593897 0.822596 O\n0.613603 0.912981 0.059327 O\n0.621678 0.745639 0.336620 O\n0.417798 0.241374 0.845943 O\n0.799113 0.525551 0.970498 O\n0.562530 0.371183 0.313060 O\n0.753526 0.499619 0.660156 O\n0.139444 0.879961 0.803198 O\n0.876632 0.113389 0.304280 O\n0.952288 0.147123 0.685081 O\n0.383126 0.080125 0.559295 O\n0.082668 0.877266 0.173699 O\n",
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{
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"created_at": "2022-09-04T14:38:03.440371Z",
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"structure_string": "Hg6 As2 S8 Cl2\n1.0\n7.579362 0.000000 -0.000000\n-3.789682 6.563921 -0.000000\n0.000000 0.000000 9.012700\nHg As S Cl\n6 2 8 2\ndirect\n0.503825 0.496175 0.746043 Hg\n0.496175 0.503825 0.246043 Hg\n0.496175 0.992350 0.246043 Hg\n0.007650 0.503825 0.246043 Hg\n0.992350 0.496175 0.746043 Hg\n0.503825 0.007650 0.746043 Hg\n0.000000 0.000000 0.724062 As\n0.000000 0.000000 0.224062 As\n0.147949 0.852051 0.864299 S\n0.295898 0.147949 0.364299 S\n0.333333 0.666667 0.103649 S\n0.147949 0.295898 0.864299 S\n0.666667 0.333333 0.603649 S\n0.704102 0.852051 0.864299 S\n0.852051 0.704102 0.364299 S\n0.852050 0.147949 0.364299 S\n0.333333 0.666667 0.528561 Cl\n0.666667 0.333333 0.028561 Cl\n",
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"created_at": "2022-09-04T14:37:53.671455Z",
"updated_at": "2022-09-04T14:37:53.671478Z",
"structure_string": "Fe2 H8 Br6 N2\n1.0\n0.000000 7.416255 0.018044\n6.089898 0.000000 0.000000\n0.000000 -3.691278 -6.433235\nFe H Br N\n2 8 6 2\ndirect\n0.000041 0.013181 0.000034 Fe\n0.999959 0.513181 0.999968 Fe\n0.466256 0.790166 0.800412 H\n0.334276 0.788665 0.533321 H\n0.334332 0.565657 0.667566 H\n0.199141 0.788778 0.665369 H\n0.800859 0.288778 0.334632 H\n0.665724 0.288665 0.466681 H\n0.665668 0.065657 0.332435 H\n0.533743 0.290166 0.199589 H\n0.202802 0.264922 0.874001 Br\n0.671092 0.264892 0.797126 Br\n0.125876 0.264908 0.328756 Br\n0.797197 0.764922 0.126001 Br\n0.328908 0.764892 0.202875 Br\n0.874124 0.764909 0.671246 Br\n0.666518 0.235833 0.333352 N\n0.333481 0.735833 0.666649 N\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Fe",
"H",
"Br",
"N"
],
"chemical_system": "Br-Fe-H-N",
"density": 3.58947955229143,
"density_atomic": 0.062037620104129776,
"volume": 290.1465267330872,
"volume_molar": 9.707240138954191,
"formula_full": "Fe2 H8 Br6 N2",
"formula_reduced": "FeH4Br3N",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 2.395292340555556,
"spacegroup": 173
}
]
}