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{
"id": "jvasp-117275",
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"structure_string": "Co4 P4 O16\n1.0\n4.878097 0.000000 0.000000\n-0.000000 7.450238 1.981592\n-0.000000 0.412030 8.121771\nCo P O\n4 4 16\ndirect\n0.070595 0.006446 0.162795 Co\n0.180749 0.539934 0.252435 Co\n-0.070595 0.006446 0.662794 Co\n0.819251 0.539934 0.752435 Co\n0.690537 0.755004 0.017476 P\n0.679746 0.256044 0.307766 P\n0.309463 0.755004 0.517476 P\n0.320255 0.256044 0.807766 P\n0.613398 0.323187 0.755074 O\n0.145736 0.417305 0.822365 O\n0.111320 0.785546 0.658936 O\n0.198033 0.171604 0.672975 O\n0.599778 0.718782 0.593648 O\n0.296280 0.927341 0.358812 O\n0.212798 0.586858 0.468348 O\n0.888680 0.785546 0.158936 O\n0.386602 0.323187 0.255074 O\n-0.145736 0.417305 0.322365 O\n0.787203 0.586858 0.968348 O\n0.801967 0.171604 0.172975 O\n0.400222 0.718782 0.093648 O\n0.313206 0.108034 -0.013351 O\n0.686795 0.108034 0.486649 O\n0.703720 0.927341 0.858812 O\n",
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{
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"structure_string": "Li4 Al2 Co2 O8\n1.0\n5.396822 0.000000 0.000000\n-0.000000 3.909894 3.075736\n-0.000000 -0.001630 8.026132\nLi Al Co O\n4 2 2 8\ndirect\n0.331956 0.255190 0.247357 Li\n0.832287 0.506522 0.995731 Li\n0.668044 0.255190 0.747357 Li\n0.167712 0.506521 0.495731 Li\n0.670133 0.750914 0.246312 Al\n0.329867 0.750914 0.746312 Al\n0.167268 0.999211 0.000140 Co\n0.832732 0.999211 0.500140 Co\n0.679449 0.381852 0.256842 O\n0.181570 0.642123 0.978748 O\n0.166528 0.086722 0.514916 O\n0.644320 0.866063 0.737057 O\n0.320551 0.381852 0.756841 O\n0.818429 0.642123 0.478748 O\n0.833471 0.086722 0.014916 O\n0.355680 0.866063 0.237057 O\n",
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{
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"updated_at": "2022-09-04T14:38:49.124548Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.046477 -0.000201 -0.000105\n0.000269 8.115140 -2.609497\n0.000182 -0.006872 8.329274\nLi Co P O\n4 4 4 16\ndirect\n0.827841 0.986556 0.108771 Li\n0.172160 0.986556 0.608772 Li\n0.321691 0.497325 0.251024 Li\n0.678309 0.497326 0.751023 Li\n0.326885 0.247001 0.486482 Co\n0.176865 0.741581 0.847164 Co\n0.673114 0.247001 0.986482 Co\n0.823136 0.741581 0.347163 Co\n0.183591 0.369217 0.862967 P\n0.816408 0.369216 0.362966 P\n0.681994 0.864594 0.729114 P\n0.318007 0.864595 0.229115 P\n0.881168 0.394953 0.894354 O\n0.118831 0.394952 0.394354 O\n0.305179 0.519871 0.821328 O\n0.694821 0.519871 0.321327 O\n0.244893 0.216068 0.709844 O\n0.755107 0.216068 0.209844 O\n0.807457 0.710267 0.761814 O\n0.815063 0.897748 0.574812 O\n0.380443 0.836268 0.696325 O\n0.619559 0.836269 0.196325 O\n0.682761 0.345302 0.521792 O\n0.317238 0.345301 0.021793 O\n0.260462 0.012052 0.387994 O\n0.184938 0.897749 0.074813 O\n0.192545 0.710266 0.261815 O\n0.739538 0.012052 0.887993 O\n",
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{
"id": "jvasp-117068",
"created_at": "2022-09-04T14:38:49.872900Z",
"updated_at": "2022-09-04T14:38:49.872928Z",
"structure_string": "La2 Mg2 Fe2 Cu2 O12\n1.0\n5.174842 0.125048 0.000034\n-0.207746 7.824519 -0.000279\n-0.000040 0.000192 5.355620\nLa Mg Fe Cu O\n2 2 2 2 12\ndirect\n0.989363 0.250566 0.040252 La\n0.489364 0.750569 0.459747 La\n0.533319 0.246471 0.559033 Mg\n0.033318 0.746472 0.940968 Mg\n0.501871 0.502500 0.992693 Fe\n0.001872 0.002500 0.507307 Fe\n0.496676 0.000193 0.004756 Cu\n0.996674 0.500194 0.495242 Cu\n0.769497 0.064292 0.761076 O\n0.269496 0.564293 0.738922 O\n0.427231 0.274566 0.949878 O\n0.927230 0.774566 0.550120 O\n0.697927 0.055878 0.306970 O\n0.139246 0.222649 0.485045 O\n0.680984 0.438406 0.293837 O\n0.180983 0.938406 0.206163 O\n0.263881 0.944476 0.737998 O\n0.639245 0.722649 0.014954 O\n0.197926 0.555878 0.193030 O\n0.763883 0.444475 0.761999 O\n",
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{
"id": "jvasp-119671",
"created_at": "2022-09-04T14:38:52.177244Z",
"updated_at": "2022-09-04T14:38:52.177277Z",
"structure_string": "Tl8 P4 O16\n1.0\n7.195020 -0.000000 0.000000\n0.000000 5.350134 1.479436\n0.000000 1.924057 13.666358\nTl P O\n8 4 16\ndirect\n0.197150 0.218177 0.082981 Tl\n0.802850 0.218177 0.582981 Tl\n0.720055 0.599241 0.056234 Tl\n0.279946 0.599241 0.556234 Tl\n0.511141 0.231922 0.861900 Tl\n0.488859 0.231921 0.361900 Tl\n0.909215 0.718606 0.320754 Tl\n0.090785 0.718606 0.820754 Tl\n-0.002128 0.189664 0.843042 P\n0.002128 0.189663 0.343042 P\n0.419951 0.941140 0.693567 P\n0.580049 0.941139 0.193567 P\n0.096987 0.949417 0.930310 O\n0.903013 0.949417 0.430310 O\n-0.109000 0.367403 0.889370 O\n0.109000 0.367403 0.389370 O\n0.143819 0.378976 0.765966 O\n0.856181 0.378975 0.265966 O\n0.209286 0.957799 0.656108 O\n0.545281 0.820276 0.634663 O\n0.410024 0.765027 0.817001 O\n0.589976 0.765026 0.317001 O\n0.491602 0.219964 0.675554 O\n0.508398 0.219963 0.175554 O\n0.132997 0.063826 0.285284 O\n0.454719 0.820276 0.134663 O\n0.790714 0.957799 0.156108 O\n0.867003 0.063826 0.785284 O\n",
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{
"id": "jvasp-119647",
"created_at": "2022-09-04T14:38:52.296507Z",
"updated_at": "2022-09-04T14:38:52.296533Z",
"structure_string": "Sr2 Pr2 Fe2 Ru2 O12\n1.0\n5.608173 0.000000 0.000000\n-0.000000 4.537703 3.205044\n0.000000 0.016191 9.610183\nSr Pr Fe Ru O\n2 2 2 2 12\ndirect\n0.719010 0.755246 0.749108 Sr\n0.280990 0.755246 0.249108 Sr\n0.199011 0.240046 0.748980 Pr\n0.800989 0.240046 0.248980 Pr\n0.258622 0.499995 0.999083 Fe\n0.741377 0.499995 0.499083 Fe\n0.255329 0.999530 0.499992 Ru\n0.744670 0.999530 -0.000008 Ru\n0.967524 0.755003 0.965250 O\n0.457485 0.250987 0.542518 O\n0.974496 0.182445 0.536760 O\n0.455275 0.839430 0.958294 O\n0.542514 0.250988 0.042518 O\n0.765306 0.311930 0.749728 O\n0.740122 0.665382 0.250284 O\n0.234694 0.311930 0.249728 O\n0.025503 0.182445 0.036760 O\n0.259877 0.665382 0.750283 O\n0.032475 0.755003 0.465251 O\n0.544725 0.839430 0.458295 O\n",
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{
"id": "jvasp-111989",
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"updated_at": "2022-09-04T14:38:52.586748Z",
"structure_string": "Mn8 O14 F2\n1.0\n5.413726 0.000000 0.000000\n0.000000 4.279912 2.351781\n0.000000 -0.006709 10.000135\nMn O F\n8 14 2\ndirect\n0.833822 0.248216 0.006044 Mn\n0.142059 0.725920 0.005053 Mn\n0.631467 0.520111 0.241487 Mn\n0.348690 0.997232 0.254729 Mn\n0.166178 0.248215 0.506043 Mn\n0.857942 0.725920 0.505053 Mn\n0.651311 0.997232 0.754729 Mn\n0.368534 0.520111 0.741487 Mn\n0.884675 0.689156 0.885253 O\n0.384120 0.715405 0.865580 O\n0.613616 0.218063 0.866127 O\n0.394679 0.289388 0.633673 O\n0.622073 0.789683 0.632075 O\n0.122319 0.808223 0.613882 O\n0.891213 0.295649 0.618498 O\n0.377928 0.789683 0.132076 O\n0.386385 0.218063 0.366127 O\n0.615881 0.715405 0.365581 O\n0.605322 0.289388 0.133673 O\n0.108788 0.295649 0.118498 O\n0.877682 0.808223 0.113883 O\n0.115325 0.689156 0.385254 O\n0.880481 0.202947 0.377594 F\n0.119520 0.202947 0.877594 F\n",
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"structure_string": "V4 O2 F14\n1.0\n5.262954 -0.000000 0.000000\n-0.000000 5.572079 0.872392\n-0.000000 -0.309280 8.951907\nV O F\n4 2 14\ndirect\n0.668838 0.178380 0.801471 V\n0.331162 0.178380 0.301471 V\n0.163552 0.832809 0.672146 V\n0.836448 0.832809 0.172145 V\n0.469940 0.958850 0.776869 O\n0.530059 0.958850 0.276869 O\n0.351266 0.649902 0.576063 F\n0.054679 0.611517 0.815431 F\n0.259469 0.104409 0.513578 F\n0.129683 -0.161811 0.078224 F\n-0.012253 0.076019 0.292261 F\n0.740530 0.104409 0.013578 F\n0.012253 0.076019 0.792261 F\n0.273760 0.310203 0.117492 F\n0.494330 0.417792 0.849686 F\n0.505669 0.417792 0.349686 F\n0.648733 0.649902 0.076063 F\n-0.054679 0.611517 0.315431 F\n0.870316 -0.161811 0.578225 F\n0.726240 0.310203 0.617492 F\n",
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{
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"created_at": "2022-09-04T14:38:53.202949Z",
"updated_at": "2022-09-04T14:38:53.202976Z",
"structure_string": "P2 H2 Pb2 O8\n1.0\n6.641227 -0.000000 0.000000\n0.000000 4.662531 0.512688\n-0.000000 -0.052660 5.796091\nP H Pb O\n2 2 2 8\ndirect\n0.792454 0.488581 0.247404 P\n0.207547 0.488581 0.747404 P\n0.475996 0.514084 0.984268 H\n0.524004 0.514084 0.484268 H\n0.206580 -0.000431 0.269493 Pb\n0.793420 -0.000431 0.769493 Pb\n0.656801 0.359526 0.067973 O\n0.650862 0.632992 0.426835 O\n0.349138 0.632992 0.926835 O\n0.343199 0.359526 0.567973 O\n0.918393 0.254929 0.387098 O\n0.922966 0.734017 0.131728 O\n0.077035 0.734017 0.631728 O\n0.081607 0.254929 0.887098 O\n",
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{
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"created_at": "2022-09-04T14:35:41.015484Z",
"updated_at": "2022-09-04T14:35:41.015513Z",
"structure_string": "Fe8 O14 F2\n1.0\n-4.355294 0.059499 0.000000\n-0.059531 4.352644 -5.741919\n0.059531 -4.352644 -5.741919\nFe O F\n8 14 2\ndirect\n0.494967 0.123652 0.626882 Fe\n0.524386 0.386118 0.864152 Fe\n0.494967 0.873118 0.376349 Fe\n0.524386 0.635848 0.113883 Fe\n0.007525 0.755010 0.744990 Fe\n0.990456 0.498980 0.508621 Fe\n0.972448 0.235928 0.264073 Fe\n0.990455 0.991379 0.001021 Fe\n0.194732 0.973113 0.776545 O\n0.194732 0.723455 0.526887 O\n0.294874 0.097355 0.402645 O\n0.303740 0.846616 0.149670 O\n0.303740 0.350331 0.653384 O\n0.311871 0.599668 0.900332 O\n0.696737 0.650474 0.347497 O\n0.797153 0.022692 0.225390 O\n0.696737 0.152504 0.849526 O\n0.692762 0.902476 0.597524 O\n0.809221 0.530804 0.721510 O\n0.797153 0.274610 0.477308 O\n0.809221 0.778491 0.969196 O\n0.701335 0.401117 0.098883 O\n0.198195 0.223596 0.027329 F\n0.198195 0.472671 0.276405 F\n",
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{
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"created_at": "2022-09-04T14:35:41.206204Z",
"updated_at": "2022-09-04T14:35:41.206232Z",
"structure_string": "Fe4 O5 F3\n1.0\n-4.718415 0.309330 0.000000\n-0.311427 4.702818 -2.851408\n0.311427 -4.702818 -2.851408\nFe O F\n4 5 3\ndirect\n0.534855 0.012805 0.487195 Fe\n0.497016 0.502849 -0.002848 Fe\n0.991132 0.476968 0.485913 Fe\n0.991132 0.014087 0.023033 Fe\n0.809001 0.154019 0.345981 O\n0.698723 0.152505 0.850549 O\n0.698724 0.649452 0.347495 O\n0.303446 0.856222 0.156307 O\n0.303446 0.343694 0.643779 O\n0.795617 0.646183 0.853818 F\n0.209361 0.358026 0.141974 F\n0.167543 0.833193 0.666809 F\n",
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{
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"created_at": "2022-09-04T14:35:41.426912Z",
"updated_at": "2022-09-04T14:35:41.426938Z",
"structure_string": "Li1 Mn5 O3 F5\n1.0\n-0.012728 4.475342 4.475342\n4.456801 0.034823 4.426557\n4.456801 4.426557 0.034823\nLi Mn O F\n1 5 3 5\ndirect\n0.647271 0.608413 0.608413 Li\n0.992844 0.968586 0.968586 Mn\n0.219279 0.288791 0.288791 Mn\n0.638905 0.133490 0.613532 Mn\n0.638905 0.613532 0.133490 Mn\n0.129438 0.625421 0.625421 Mn\n0.383787 0.399813 0.399813 O\n0.847087 0.387689 0.387689 O\n0.860968 0.848932 0.848932 O\n0.387029 0.871674 0.392168 F\n0.387029 0.392168 0.871674 F\n0.865684 0.378381 0.863904 F\n0.865684 0.863904 0.378381 F\n0.386090 0.869203 0.869203 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 4.018997665859671,
"density_atomic": 0.07979850817941948,
"volume": 175.44187628824224,
"volume_molar": 7.5466833871878665,
"formula_full": "Li1 Mn5 O3 F5",
"formula_reduced": "LiMn5O3F5",
"formula_anonymous": "AB3C5D5",
"energy_above_hull": 2.360775579956897,
"spacegroup": 8
}
]
}