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{
"id": "jvasp-57137",
"created_at": "2022-09-04T14:38:34.165360Z",
"updated_at": "2022-09-04T14:38:34.165393Z",
"structure_string": "K6 Li2 Ir2 O8\n1.0\n5.772843 0.022965 1.071565\n1.203958 7.087611 0.723115\n0.025122 0.018713 7.225348\nK Li Ir O\n6 2 2 8\ndirect\n0.977441 0.934050 0.756031 K\n0.750000 0.404127 0.595874 K\n0.477441 0.756029 0.934052 K\n0.522559 0.243970 0.065950 K\n0.022559 0.065949 0.243970 K\n0.250000 0.595872 0.404128 K\n0.250000 0.269436 0.730564 Li\n0.750000 0.730562 0.269438 Li\n0.500000 -0.000001 0.500001 Ir\n0.000000 0.500000 0.000000 Ir\n0.760831 0.793468 0.518882 O\n0.529709 0.088082 0.736904 O\n0.260831 0.518880 0.793470 O\n0.029709 0.736903 0.088083 O\n0.470291 0.911916 0.263098 O\n0.970290 0.263096 0.911918 O\n0.739168 0.481118 0.206532 O\n0.239168 0.206531 0.481120 O\n",
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{
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"structure_string": "K1 V5 Se8\n1.0\n3.672450 0.000363 0.000030\n-0.000554 8.912928 -0.000123\n-1.836253 -2.279142 9.018173\nK V Se\n1 5 8\ndirect\n0.500001 0.500000 0.000000 K\n0.000000 0.000000 0.000000 V\n0.651141 0.985445 0.302268 V\n0.711149 0.348631 0.422376 V\n0.288853 0.651369 0.577624 V\n0.348860 0.014555 0.697732 V\n0.572763 0.171687 0.145549 Se\n0.085869 0.815653 0.171704 Se\n0.161536 0.491939 0.323146 Se\n0.239337 0.157178 0.478697 Se\n0.760664 0.842822 0.521303 Se\n0.838466 0.508061 0.676854 Se\n0.914132 0.184347 0.828296 Se\n0.427238 0.828313 0.854451 Se\n",
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{
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"updated_at": "2022-09-04T14:36:08.895431Z",
"structure_string": "Mg8 Si4 O16\n1.0\n4.794369 -0.000000 0.000000\n-0.000000 6.010511 0.000000\n0.000000 0.000000 10.242992\nMg Si O\n8 4 16\ndirect\n0.490997 0.750000 0.776980 Mg\n0.990997 0.250000 0.723019 Mg\n0.509003 0.250000 0.223020 Mg\n0.009003 0.750000 0.276980 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.572768 0.750000 0.094076 Si\n0.427233 0.250000 0.905924 Si\n0.927233 0.750000 0.594076 Si\n0.072767 0.250000 0.405924 Si\n0.232309 0.750000 0.091530 O\n0.732309 0.250000 0.408470 O\n0.276161 0.468216 0.836803 O\n0.722166 0.750000 0.946157 O\n0.222166 0.250000 0.553843 O\n0.277834 0.250000 0.053843 O\n0.777835 0.750000 0.446157 O\n0.776161 0.968216 0.663196 O\n0.276161 0.031784 0.836803 O\n0.223839 0.468216 0.336804 O\n0.723839 0.531784 0.163196 O\n0.223839 0.031784 0.336804 O\n0.723839 0.968216 0.163196 O\n0.776161 0.531784 0.663196 O\n0.267691 0.750000 0.591530 O\n0.767691 0.250000 0.908470 O\n",
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"formula_full": "Mg8 Si4 O16",
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{
"id": "jvasp-87029",
"created_at": "2022-09-04T14:35:58.254927Z",
"updated_at": "2022-09-04T14:35:58.254946Z",
"structure_string": "K2 Mo6 S6\n1.0\n8.757592 0.000001 -0.000000\n-4.378797 7.584297 0.000000\n0.000000 0.000000 4.443431\nK Mo S\n2 6 6\ndirect\n0.333333 0.666667 0.750000 K\n0.666667 0.333333 0.250000 K\n0.966757 0.810512 0.250000 Mo\n0.843755 0.033242 0.250000 Mo\n0.156245 0.966758 0.750000 Mo\n0.033243 0.189488 0.750000 Mo\n0.189488 0.156245 0.250000 Mo\n0.810512 0.843755 0.750000 Mo\n0.934984 0.641573 0.750000 S\n0.065015 0.358427 0.250000 S\n0.293411 0.934985 0.250000 S\n0.641573 0.706589 0.250000 S\n0.358427 0.293411 0.750000 S\n0.706588 0.065015 0.750000 S\n",
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{
"id": "jvasp-119310",
"created_at": "2022-09-04T14:38:47.119118Z",
"updated_at": "2022-09-04T14:38:47.119146Z",
"structure_string": "Li2 Fe2 Mo4 O16\n1.0\n6.227524 -0.087205 -2.227214\n-2.067194 6.864443 -0.094783\n-0.035693 0.015516 6.943695\nLi Fe Mo O\n2 2 4 16\ndirect\n0.775171 0.447011 0.274694 Li\n0.224830 0.552990 0.725307 Li\n0.407934 0.096261 0.326018 Fe\n0.592066 0.903740 0.673983 Fe\n0.820559 0.964005 0.227521 Mo\n0.334814 0.573778 0.285409 Mo\n0.179442 0.035996 0.772479 Mo\n0.665187 0.426223 0.714592 Mo\n0.294172 0.282287 0.740503 O\n0.123314 0.049464 0.362606 O\n0.097413 0.482604 0.348588 O\n0.759777 0.962360 0.958955 O\n0.470928 0.374007 0.342190 O\n0.239759 0.571953 0.023075 O\n0.902588 0.517397 0.651413 O\n0.876687 0.950536 0.637395 O\n0.684143 0.136151 0.279354 O\n0.419827 0.845855 0.387381 O\n0.760242 0.428048 0.976925 O\n0.705828 0.717714 0.259498 O\n0.240223 0.037641 0.041046 O\n0.580174 0.154146 0.612619 O\n0.529073 0.625993 0.657810 O\n0.315858 0.863850 0.720647 O\n",
"nsites": 24,
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{
"id": "jvasp-9448",
"created_at": "2022-09-04T14:38:08.429978Z",
"updated_at": "2022-09-04T14:38:08.429996Z",
"structure_string": "Sc4 Mn2 S8\n1.0\n6.471755 0.000000 3.736470\n2.157251 6.101630 3.736470\n-0.000000 -0.000000 7.472940\nSc Mn S\n4 2 8\ndirect\n0.500000 0.500000 -0.000000 Sc\n-0.000000 0.500000 0.500000 Sc\n0.500000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.125000 0.125000 0.125000 Mn\n0.875000 0.875000 0.875000 Mn\n0.255763 0.732711 0.255763 S\n0.744238 0.744237 0.744237 S\n0.255763 0.255763 0.255763 S\n0.744238 0.744237 0.267289 S\n0.267289 0.744237 0.744237 S\n0.255763 0.255763 0.732711 S\n0.732711 0.255763 0.255763 S\n0.744238 0.267289 0.744237 S\n",
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{
"id": "jvasp-43368",
"created_at": "2022-09-04T14:38:00.999219Z",
"updated_at": "2022-09-04T14:38:00.999234Z",
"structure_string": "Ag4 Cl4 O12\n1.0\n6.657347 0.000000 -0.000000\n-0.000000 6.657347 0.000000\n0.000000 0.000000 6.657347\nAg Cl O\n4 4 12\ndirect\n0.077369 0.077369 0.077369 Ag\n0.422631 0.922632 0.577369 Ag\n0.577369 0.422631 0.922632 Ag\n0.922632 0.577369 0.422631 Ag\n0.086993 0.586993 0.913008 Cl\n0.413008 0.413008 0.413008 Cl\n0.586993 0.913008 0.086993 Cl\n0.913008 0.086993 0.586993 Cl\n0.796915 0.914268 0.494356 O\n0.703086 0.085733 0.994356 O\n0.585733 0.505645 0.296915 O\n0.505645 0.296915 0.585733 O\n0.494356 0.796915 0.914268 O\n0.085733 0.994356 0.703086 O\n0.296915 0.585733 0.505645 O\n0.203086 0.414268 0.005644 O\n0.914268 0.494356 0.796915 O\n0.005644 0.203086 0.414268 O\n0.414268 0.005644 0.203086 O\n0.994356 0.703086 0.085733 O\n",
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],
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"density_atomic": 0.06778387819995195,
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{
"id": "jvasp-52220",
"created_at": "2022-09-04T14:36:51.313182Z",
"updated_at": "2022-09-04T14:36:51.313193Z",
"structure_string": "Na2 Sb6 O16\n1.0\n0.000000 5.754020 0.017302\n4.850499 0.000000 0.000000\n0.000000 -1.369931 -10.575654\nNa Sb O\n2 6 16\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Sb\n0.240902 0.022641 0.749959 Sb\n0.759099 0.522641 0.750041 Sb\n0.500000 0.000000 0.500000 Sb\n0.240902 0.477360 0.249959 Sb\n0.759099 0.977360 0.250041 Sb\n0.517232 0.275708 0.172796 O\n0.000465 0.204983 0.184283 O\n0.999535 0.704983 0.315717 O\n0.482768 0.775708 0.327204 O\n0.765894 0.150522 0.419899 O\n0.294541 0.291749 0.415885 O\n0.705459 0.708251 0.584115 O\n0.999535 0.795017 0.815716 O\n0.517232 0.224292 0.672795 O\n0.000465 0.295017 0.684283 O\n0.234107 0.650522 0.080101 O\n0.482768 0.724292 0.827204 O\n0.765894 0.349478 0.919899 O\n0.294541 0.208251 0.915885 O\n0.234107 0.849478 0.580101 O\n0.705459 0.791749 0.084115 O\n",
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{
"id": "jvasp-117357",
"created_at": "2022-09-04T14:38:26.506458Z",
"updated_at": "2022-09-04T14:38:26.506469Z",
"structure_string": "Hf6 As6 Ru6\n1.0\n6.629220 0.005683 -3.890135\n-1.660410 5.802440 -4.759672\n-0.020770 -0.005683 7.686305\nHf As Ru\n6 6 6\ndirect\n0.466113 0.687827 0.721714 Hf\n0.533887 0.255601 0.221714 Hf\n0.749583 0.834271 0.584688 Hf\n0.250417 0.835106 0.084688 Hf\n0.052392 0.258581 0.706189 Hf\n0.947608 0.653797 0.206189 Hf\n0.836825 0.587082 0.757325 As\n0.163175 0.920500 0.750257 As\n0.670242 0.920499 0.257325 As\n0.329758 0.587082 0.250257 As\n0.723913 0.224142 0.000230 As\n0.276087 0.276316 0.500229 As\n0.500000 0.499805 0.999804 Ru\n0.000000 0.499805 0.499804 Ru\n0.094017 0.252538 0.101073 Ru\n0.905982 0.007055 0.158521 Ru\n0.348535 0.007055 0.601073 Ru\n0.651465 0.252538 0.658521 Ru\n",
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{
"id": "jvasp-98301",
"created_at": "2022-09-04T14:35:56.443478Z",
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"structure_string": "H16 N8 O12\n1.0\n6.335328 0.000000 0.000000\n0.000000 7.466894 0.000000\n0.000000 0.000000 6.236504\nH N O\n16 8 12\ndirect\n0.704442 0.526786 0.958006 H\n0.972795 0.707087 -0.035997 H\n0.667614 0.220602 0.439759 H\n0.789854 0.512046 0.707400 H\n0.027205 0.292913 0.464003 H\n0.210146 0.487953 0.207400 H\n0.332387 0.779398 0.939758 H\n0.167614 0.279398 0.939758 H\n0.289854 -0.012047 0.207400 H\n0.710146 0.012047 0.707400 H\n0.832387 0.720601 0.439759 H\n0.527206 0.207087 -0.035997 H\n0.204442 -0.026786 0.458007 H\n0.295558 0.473214 0.458007 H\n0.795558 0.026786 0.958006 H\n0.472795 0.792912 0.464003 H\n0.039587 0.829552 0.254477 N\n-0.039587 0.170448 0.754477 N\n0.539588 0.670447 0.754477 N\n0.460413 0.329552 0.254477 N\n0.254232 0.398001 0.324929 N\n0.754233 0.101999 0.824929 N\n0.245768 0.898001 0.324929 N\n0.745768 0.601999 0.824929 N\n0.513944 0.193727 0.408448 O\n0.604687 0.440580 0.217853 O\n0.895314 0.940580 0.217853 O\n0.395314 0.559419 0.717853 O\n0.104686 0.059420 0.717853 O\n0.392501 0.218287 0.049703 O\n-0.013943 0.693727 0.408448 O\n0.607499 0.781713 0.549703 O\n0.013943 0.306272 0.908448 O\n0.486057 0.806272 0.908448 O\n0.892501 0.281713 0.549703 O\n0.107499 0.718286 0.049703 O\n",
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"spacegroup": 33
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{
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"created_at": "2022-09-04T14:37:08.373884Z",
"updated_at": "2022-09-04T14:37:08.373903Z",
"structure_string": "Ca6 C6 Cl4\n1.0\n3.830388 -0.000000 -0.000000\n-1.915194 6.688267 0.000000\n0.000000 0.000000 11.515493\nCa C Cl\n6 6 4\ndirect\n0.344094 0.688187 0.560586 Ca\n0.655908 0.311814 0.439414 Ca\n0.655908 0.311814 0.060586 Ca\n0.344094 0.688187 0.939414 Ca\n0.878902 0.757801 0.250000 Ca\n0.121100 0.242199 0.750000 Ca\n0.733109 0.466217 0.635279 C\n0.266893 0.533784 0.364721 C\n0.266893 0.533784 0.135279 C\n0.733109 0.466217 0.864721 C\n0.256521 0.513042 0.250000 C\n0.743480 0.486958 0.750000 C\n0.470529 0.941055 0.750000 Cl\n0.529473 0.058945 0.250000 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n",
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{
"id": "jvasp-49589",
"created_at": "2022-09-04T14:37:18.155163Z",
"updated_at": "2022-09-04T14:37:18.155184Z",
"structure_string": "Mg4 Nb4 Fe2 O16\n1.0\n-5.172585 -0.000024 0.000114\n-0.000188 -5.990417 -0.000909\n0.157467 2.993312 9.520347\nMg Nb Fe O\n4 4 2 16\ndirect\n0.754541 0.588227 0.459041 Mg\n0.748534 0.129944 0.542429 Mg\n0.248544 0.411444 0.542454 Mg\n0.254550 0.869726 0.459061 Mg\n0.749409 0.716730 0.770697 Nb\n0.753671 0.946758 0.230785 Nb\n0.253656 0.282929 0.230795 Nb\n0.249390 0.052899 0.770700 Nb\n0.251531 0.642238 0.000749 Fe\n0.751525 0.357409 0.000739 Fe\n0.888998 0.452819 0.619135 O\n0.614083 0.834426 0.382352 O\n0.114075 0.546853 0.382354 O\n0.388996 0.165241 0.619138 O\n0.045184 0.084278 0.375644 O\n0.457889 0.709389 0.625834 O\n0.086166 0.319393 0.883939 O\n0.911201 0.183863 0.138519 O\n0.916882 0.680264 0.117542 O\n0.586176 0.563474 0.883940 O\n0.591852 0.046077 0.862968 O\n0.957889 0.915384 0.625840 O\n0.411209 0.953569 0.138524 O\n0.091858 0.815794 0.862970 O\n0.416874 0.436161 0.117540 O\n0.545186 0.290276 0.375655 O\n",
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"Fe",
"O"
],
"chemical_system": "Fe-Mg-Nb-O",
"density": 4.70903147065381,
"density_atomic": 0.08814068900614883,
"volume": 294.9829448030092,
"volume_molar": 6.832418520780893,
"formula_full": "Mg4 Nb4 Fe2 O16",
"formula_reduced": "Mg2Nb2FeO8",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.8258392615384613,
"spacegroup": 15
}
]
}