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{
"id": "jvasp-21011",
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{
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"structure_string": "Ca2 Ti3 O8\n1.0\n4.845335 -0.011687 -1.535062\n-0.894743 5.317786 -2.864692\n-0.040130 -0.082863 6.366546\nCa Ti O\n2 3 8\ndirect\n0.661873 0.725511 0.451020 Ca\n0.338126 0.274491 0.548981 Ca\n0.500000 1.000000 0.000001 Ti\n0.999998 0.733976 0.000000 Ti\n0.999998 0.266024 -0.000000 Ti\n0.047898 0.395640 0.791280 O\n0.952102 0.604360 0.208722 O\n0.093983 0.899987 0.799974 O\n0.906017 0.100013 0.200027 O\n0.394094 0.324806 0.208577 O\n0.394095 0.883770 0.208578 O\n0.605906 0.116230 0.791424 O\n0.605906 0.675194 0.791424 O\n",
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{
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"updated_at": "2022-09-04T14:38:09.624888Z",
"structure_string": "Li2 Mn3 F8\n1.0\n6.283152 0.000000 0.000000\n-3.141577 1.813790 5.046925\n3.141577 -5.441370 0.000000\nLi Mn F\n2 3 8\ndirect\n0.116705 0.350117 0.116706 Li\n0.883294 0.649882 0.883294 Li\n0.000000 -0.000000 0.500000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.093590 0.774880 0.093590 F\n0.093590 0.774880 0.587701 F\n0.587701 0.774880 0.093590 F\n0.404377 0.213130 0.404377 F\n0.595622 0.786868 0.595623 F\n0.412299 0.225119 0.906410 F\n0.906410 0.225119 0.412298 F\n0.906410 0.225119 0.906410 F\n",
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{
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"updated_at": "2022-09-04T14:38:06.336405Z",
"structure_string": "Ba3 V2 O8\n1.0\n5.419628 0.001835 5.791588\n2.288409 4.912796 5.791588\n0.002878 0.001835 7.931888\nBa V O\n3 2 8\ndirect\n0.205246 0.205246 0.205246 Ba\n0.794755 0.794753 0.794754 Ba\n0.000000 0.000000 0.000000 Ba\n0.592478 0.592477 0.592478 V\n0.407523 0.407522 0.407523 V\n0.672317 0.672315 0.672317 O\n0.327684 0.327683 0.327684 O\n0.241262 0.727191 0.727191 O\n0.727192 0.727191 0.241262 O\n0.727192 0.241260 0.727192 O\n0.758739 0.272808 0.272809 O\n0.272809 0.758739 0.272809 O\n0.272810 0.272808 0.758739 O\n",
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{
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"created_at": "2022-09-04T14:38:13.687783Z",
"updated_at": "2022-09-04T14:38:13.687793Z",
"structure_string": "Mg2 Sb3 O8\n1.0\n5.499932 0.246839 -1.259609\n-0.922680 5.483821 -2.954136\n0.155705 -0.359146 5.995704\nMg Sb O\n2 3 8\ndirect\n0.585452 0.705998 0.411996 Mg\n0.414545 0.294002 0.588002 Mg\n0.500000 0.999999 -0.000001 Sb\n0.999999 0.741527 -0.000001 Sb\n0.999999 0.258473 -0.000000 Sb\n0.141184 0.401650 0.803300 O\n0.858815 0.598348 0.196697 O\n0.098670 0.893903 0.787804 O\n0.901329 0.106096 0.212192 O\n0.344897 0.372806 0.266810 O\n0.344897 0.894004 0.266810 O\n0.655103 0.105994 0.733188 O\n0.655103 0.627193 0.733187 O\n",
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{
"id": "jvasp-112334",
"created_at": "2022-09-04T14:38:26.707892Z",
"updated_at": "2022-09-04T14:38:26.707932Z",
"structure_string": "Cd4 Mo6 O16\n1.0\n6.342020 0.000000 0.000000\n-3.171010 5.492351 0.000000\n-0.000000 -0.000000 10.084897\nCd Mo O\n4 6 16\ndirect\n0.666667 0.333333 0.967285 Cd\n0.333333 0.666667 0.467285 Cd\n0.666667 0.333333 0.355625 Cd\n0.333333 0.666667 0.855625 Cd\n0.676418 0.838209 0.143249 Mo\n0.323582 0.161791 0.643249 Mo\n0.161791 0.838209 0.143249 Mo\n0.838209 0.161791 0.643249 Mo\n0.838209 0.676418 0.643249 Mo\n0.161791 0.323582 0.143249 Mo\n0.836696 0.673391 0.227969 O\n0.000000 0.000000 0.535823 O\n0.000000 0.000000 0.035823 O\n0.326608 0.163304 0.227969 O\n0.836696 0.163304 0.227969 O\n0.673391 0.836696 0.727969 O\n0.163304 0.836696 0.727969 O\n0.475178 0.950355 0.030394 O\n0.049645 0.524822 0.030394 O\n0.475178 0.524822 0.030394 O\n0.950355 0.475178 0.530394 O\n0.666667 0.333333 0.745034 O\n0.524822 0.475178 0.530394 O\n0.524822 0.049645 0.530394 O\n0.163304 0.326608 0.727969 O\n0.333333 0.666667 0.245034 O\n",
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{
"id": "jvasp-47645",
"created_at": "2022-09-04T14:36:54.728021Z",
"updated_at": "2022-09-04T14:36:54.728045Z",
"structure_string": "Li6 Cu4 F16\n1.0\n0.000000 5.861532 0.058359\n5.193939 0.000000 0.000000\n0.000000 -0.863379 -9.459252\nLi Cu F\n6 4 16\ndirect\n0.151578 0.529473 0.739663 Li\n0.151578 0.970528 0.239663 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 -0.000000 Li\n0.848422 0.029472 0.760337 Li\n0.848422 0.470528 0.260337 Li\n0.639169 0.980665 0.370614 Cu\n0.639169 0.519335 0.870614 Cu\n0.360831 0.019335 0.629385 Cu\n0.360831 0.480665 0.129386 Cu\n0.534755 0.698904 0.682211 F\n0.774586 0.658002 0.424502 F\n0.774586 0.841998 0.924502 F\n0.652931 0.351066 0.070515 F\n0.652931 0.148934 0.570515 F\n0.534755 0.801096 0.182211 F\n0.465245 0.301096 0.317788 F\n0.225413 0.341998 0.575498 F\n0.347069 0.851066 0.429485 F\n0.347069 0.648934 0.929485 F\n0.225413 0.158002 0.075498 F\n0.908663 0.370860 0.812172 F\n0.091337 0.629140 0.187828 F\n0.091337 0.870861 0.687828 F\n0.465245 0.198904 0.817788 F\n0.908663 0.129140 0.312172 F\n",
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"structure_string": "Ni6 P4 O16\n1.0\n4.700323 0.000000 0.000000\n0.000000 5.811731 -0.137862\n0.000000 -0.041057 10.127187\nNi P O\n6 4 16\ndirect\n0.000000 0.500000 0.000000 Ni\n0.985146 0.244301 0.273260 Ni\n0.485146 0.755698 0.226741 Ni\n0.514852 0.244301 0.773260 Ni\n0.014854 0.755698 0.726740 Ni\n0.500000 0.500000 0.500000 Ni\n0.422215 0.248157 0.093974 P\n0.922216 0.751843 0.406026 P\n0.577785 0.751843 0.906026 P\n0.077785 0.248157 0.593975 P\n0.752125 0.264621 0.600087 O\n0.193291 0.254341 0.450465 O\n0.693291 0.745658 0.049535 O\n0.235419 0.466500 0.662435 O\n0.747873 0.264622 0.100087 O\n0.806709 0.745658 0.549535 O\n0.306709 0.254340 0.950465 O\n0.296844 0.047326 0.171889 O\n0.796844 0.952673 0.328111 O\n0.703154 0.952671 0.828111 O\n0.203154 0.047326 0.671890 O\n0.264582 0.466500 0.162435 O\n0.764582 0.533500 0.337565 O\n0.735419 0.533500 0.837565 O\n0.247873 0.735377 0.399914 O\n0.252125 0.735377 0.899913 O\n",
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"created_at": "2022-09-04T14:36:16.934574Z",
"updated_at": "2022-09-04T14:36:16.934599Z",
"structure_string": "Li2 Fe3 F8\n1.0\n5.181737 -0.129968 0.195482\n-2.694363 5.216424 -0.072880\n0.156867 -1.925444 5.393432\nLi Fe F\n2 3 8\ndirect\n0.588160 0.095792 0.756338 Li\n0.411841 0.904207 0.243661 Li\n0.000000 0.000000 0.000000 Fe\n0.720259 0.522337 0.385526 Fe\n0.279742 0.477662 0.614473 Fe\n0.458502 0.221170 0.068588 F\n0.468690 0.224480 0.548993 F\n0.038822 0.724006 0.685511 F\n0.005606 0.765747 0.190839 F\n0.994396 0.234252 0.809161 F\n0.961179 0.275993 0.314488 F\n0.531311 0.775519 0.451006 F\n0.541499 0.778829 0.931411 F\n",
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"structure_string": "V6 Fe4 O16\n1.0\n5.636840 -0.000000 0.000000\n-2.818419 4.881647 0.000000\n-0.000000 -0.000000 9.084206\nV Fe O\n6 4 16\ndirect\n0.849668 0.699338 0.645420 V\n0.849668 0.150332 0.645420 V\n0.150332 0.300663 0.145419 V\n0.300663 0.150332 0.645420 V\n0.150332 0.849669 0.145419 V\n0.699337 0.849669 0.145419 V\n0.333333 0.666667 0.871638 Fe\n0.666667 0.333334 0.371638 Fe\n0.666667 0.333334 0.952175 Fe\n0.333333 0.666667 0.452175 Fe\n0.825887 0.651776 0.254290 O\n0.000000 0.000000 0.508024 O\n0.000000 0.000000 0.008024 O\n0.348225 0.174113 0.254290 O\n0.825887 0.174113 0.254290 O\n0.651776 0.825888 0.754291 O\n0.174113 0.825888 0.754291 O\n0.486525 0.973050 0.008335 O\n0.026951 0.513476 0.008335 O\n0.486525 0.513476 0.008335 O\n0.973049 0.486525 0.508335 O\n0.666667 0.333334 0.752631 O\n0.513476 0.486525 0.508335 O\n0.513475 0.026951 0.508335 O\n0.174113 0.348225 0.754291 O\n0.333333 0.666667 0.252631 O\n",
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"chemical_system": "Fe-O-V",
"density": 5.214833341786128,
"density_atomic": 0.10401220292272764,
"volume": 249.97066949265388,
"volume_molar": 5.789840605985382,
"formula_full": "V6 Fe4 O16",
"formula_reduced": "V3(FeO4)2",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 3.5490285846153844,
"spacegroup": 186
}
]
}