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{
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{
"id": "jvasp-42614",
"created_at": "2022-09-04T14:37:30.042217Z",
"updated_at": "2022-09-04T14:37:30.042243Z",
"structure_string": "Mn6 O10 F2\n1.0\n-4.592608 4.592608 2.906505\n-0.088494 4.505868 -2.909721\n-4.505868 0.088494 -2.909721\nMn O F\n6 10 2\ndirect\n0.846897 0.673704 0.673704 Mn\n0.666020 0.329239 0.329239 Mn\n0.319406 0.655532 0.655532 Mn\n0.165011 0.330379 0.330379 Mn\n0.509121 0.006504 0.006504 Mn\n0.991951 0.004205 0.004205 Mn\n-0.001470 0.695094 0.304696 O\n-0.001470 0.304696 0.695094 O\n0.667913 0.640341 0.030830 O\n0.333523 0.965871 0.363708 O\n0.367567 0.435198 0.435198 O\n0.960987 0.229842 0.229842 O\n0.702664 0.104468 0.104468 O\n0.333523 0.363708 0.965871 O\n0.667913 0.030830 0.640341 O\n0.042037 0.765891 0.765891 O\n0.299906 0.894894 0.894894 F\n0.628510 0.569597 0.569597 F\n",
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{
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"structure_string": "Mn8 O13 F3\n1.0\n6.606774 -0.015166 -0.017523\n-0.681801 6.553525 -0.025891\n-2.838161 -3.131239 5.474357\nMn O F\n8 13 3\ndirect\n0.549180 0.302517 0.851578 Mn\n0.937635 0.200029 0.146621 Mn\n0.448659 0.679224 0.643632 Mn\n0.051311 0.800313 0.351529 Mn\n0.950903 0.195056 0.647985 Mn\n0.567886 0.306697 0.362332 Mn\n0.037156 0.785168 0.834408 Mn\n0.428609 0.701203 0.143915 Mn\n0.022334 0.100841 0.385699 O\n0.520606 0.598795 0.384954 O\n0.148205 0.736781 0.115159 O\n0.286282 0.370365 0.887948 O\n0.344919 0.768225 0.881488 O\n0.616719 0.037577 0.386384 O\n0.786986 0.864077 0.883328 O\n0.882900 0.459215 0.613315 O\n0.652733 0.235927 0.118317 O\n0.849485 0.272775 0.887704 O\n0.480384 0.396347 0.612576 O\n0.988858 0.902771 0.618106 O\n0.120016 0.535934 0.384655 O\n0.398167 0.959510 0.619056 F\n0.709122 0.649890 0.120075 F\n0.220950 0.140754 0.119251 F\n",
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"spacegroup": 1
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{
"id": "jvasp-48255",
"created_at": "2022-09-04T14:36:07.681160Z",
"updated_at": "2022-09-04T14:36:07.681187Z",
"structure_string": "Li1 Fe3 O6\n1.0\n-5.118221 -0.093055 -0.056953\n-0.793720 -0.238332 4.757930\n-1.587441 3.890185 2.380945\nLi Fe O\n1 3 6\ndirect\n-0.000000 0.333333 0.333333 Li\n0.500000 0.333335 0.833332 Fe\n0.500000 -0.007772 0.503885 Fe\n0.500000 0.674440 0.162780 Fe\n0.709621 0.005722 0.759039 O\n0.709621 0.660948 0.431427 O\n0.703852 0.333334 0.105906 O\n0.290379 0.660948 0.907625 O\n0.296147 0.333334 0.560759 O\n0.290379 0.005720 0.235239 O\n",
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"formula_full": "Li1 Fe3 O6",
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"spacegroup": 12
},
{
"id": "jvasp-44741",
"created_at": "2022-09-04T14:38:07.197657Z",
"updated_at": "2022-09-04T14:38:07.197670Z",
"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.802680 0.007216 0.005102\n2.907588 5.021660 0.005102\n2.907588 1.678697 4.732766\nLi V Fe O\n2 3 1 8\ndirect\n0.125221 0.125221 0.125221 Li\n0.874779 0.874781 0.874779 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000001 0.500000 V\n0.500000 0.500001 -0.000000 V\n0.500000 0.500001 0.500000 Fe\n0.259880 0.259881 0.259880 O\n0.261824 0.261824 0.716101 O\n0.261824 0.716101 0.261824 O\n0.716101 0.261825 0.261824 O\n0.283899 0.738177 0.738176 O\n0.738176 0.283900 0.738176 O\n0.738176 0.738177 0.283899 O\n0.740120 0.740121 0.740120 O\n",
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"formula_full": "Li2 V3 Fe1 O8",
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{
"id": "jvasp-4828",
"created_at": "2022-09-04T14:36:39.763833Z",
"updated_at": "2022-09-04T14:36:39.763858Z",
"structure_string": "Al2 P2 O8\n1.0\n4.592927 -0.045602 -0.000000\n-1.668114 4.279539 0.000000\n-0.000000 -0.000000 6.028755\nAl P O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.347988 0.652013 0.750001 P\n0.652014 0.347988 0.250000 P\n0.762544 0.237457 0.458889 O\n0.237458 0.762544 0.958889 O\n0.237458 0.762544 0.541112 O\n0.762544 0.237457 0.041112 O\n0.220108 0.280874 0.750001 O\n0.779895 0.719127 0.250000 O\n0.280874 0.220108 0.250000 O\n0.719127 0.779894 0.750001 O\n",
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"volume_molar": 5.923791925354808,
"formula_full": "Al2 P2 O8",
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},
{
"id": "jvasp-26231",
"created_at": "2022-09-04T14:37:16.208359Z",
"updated_at": "2022-09-04T14:37:16.208368Z",
"structure_string": "Co21 B6 Mo2\n1.0\n6.399167 -0.000000 3.694562\n2.133056 6.033193 3.694562\n-0.000000 -0.000000 7.389121\nCo B Mo\n21 6 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.661674 0.000000 -0.000000 Co\n0.000000 0.000000 0.661674 Co\n0.661674 0.000000 0.338326 Co\n0.000001 0.661674 -0.000000 Co\n0.661675 0.338326 -0.000000 Co\n0.338326 0.000000 0.661674 Co\n0.000001 0.661674 0.338326 Co\n0.000000 0.338326 0.661674 Co\n0.338327 0.661674 -0.000000 Co\n0.000000 0.338326 -0.000000 Co\n0.338326 0.000000 -0.000000 Co\n0.381528 0.381527 0.381527 Co\n0.000000 0.000000 0.338326 Co\n0.144583 0.618472 0.618472 Co\n0.618473 0.144582 0.618472 Co\n0.618473 0.618472 0.144582 Co\n0.381528 0.855417 0.381527 Co\n0.381528 0.381527 0.855417 Co\n0.618473 0.618472 0.618472 Co\n0.855418 0.381527 0.381527 Co\n0.275142 0.724859 0.275141 B\n0.724860 0.275141 0.275141 B\n0.724860 0.724859 0.275140 B\n0.275141 0.275141 0.724859 B\n0.724860 0.275141 0.724858 B\n0.275142 0.724859 0.724858 B\n0.250000 0.250000 0.250000 Mo\n0.750001 0.750000 0.749999 Mo\n",
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],
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"formula_full": "Co21 B6 Mo2",
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},
{
"id": "jvasp-13743",
"created_at": "2022-09-04T14:37:14.279827Z",
"updated_at": "2022-09-04T14:37:14.279847Z",
"structure_string": "Al2 P2 O8\n1.0\n4.593108 -0.045753 0.000000\n-1.668319 4.279655 -0.000000\n-0.000000 -0.000000 6.029136\nAl P O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.347966 0.652033 0.750000 P\n0.652034 0.347967 0.250000 P\n0.762566 0.237435 0.458869 O\n0.237434 0.762565 0.958869 O\n0.237434 0.762565 0.541132 O\n0.762566 0.237435 0.041131 O\n0.220080 0.280903 0.750000 O\n0.779921 0.719097 0.250000 O\n0.280903 0.220080 0.250000 O\n0.719097 0.779920 0.750000 O\n",
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},
{
"id": "jvasp-91415",
"created_at": "2022-09-04T14:36:12.117679Z",
"updated_at": "2022-09-04T14:36:12.117694Z",
"structure_string": "Li4 Al4 Si8 O24\n1.0\n5.077633 0.000000 -1.067559\n0.000000 8.498623 0.000000\n-0.143740 0.000000 9.149542\nLi Al Si O\n4 4 8 24\ndirect\n0.022036 0.012535 0.252703 Li\n0.477964 0.512535 0.747297 Li\n0.977963 0.987465 0.747297 Li\n0.522036 0.487465 0.252702 Li\n0.026312 0.654715 0.249923 Al\n0.473688 0.154715 0.750077 Al\n0.973687 0.345285 0.750077 Al\n0.526312 0.845285 0.249923 Al\n0.813264 0.658151 0.549849 Si\n0.686735 0.158151 0.450151 Si\n0.313265 0.841848 0.549849 Si\n0.186735 0.341849 0.450151 Si\n0.228963 0.657197 0.952366 Si\n0.728962 0.842803 0.952366 Si\n0.771037 0.342803 0.047633 Si\n0.271037 0.157197 0.047634 Si\n0.248734 0.830347 0.363404 O\n0.376259 0.211429 0.391897 O\n0.123740 0.711429 0.608102 O\n0.769035 0.491518 0.624433 O\n0.730964 0.991518 0.375567 O\n0.230965 0.508481 0.375567 O\n0.269035 0.008481 0.624433 O\n0.748734 0.669653 0.363404 O\n0.751265 0.169653 0.636596 O\n0.251266 0.330347 0.636596 O\n0.012376 0.217301 0.109734 O\n0.197589 0.170263 0.861732 O\n0.987624 0.782699 0.890266 O\n0.512375 0.282699 0.109734 O\n0.329850 0.984756 0.117784 O\n0.170150 0.484756 0.882216 O\n0.670150 0.015244 0.882216 O\n0.829850 0.515244 0.117784 O\n0.876259 0.288571 0.391897 O\n0.302411 0.670263 0.138267 O\n0.802410 0.829736 0.138267 O\n0.697589 0.329736 0.861732 O\n0.487624 0.717301 0.890266 O\n0.623740 0.788571 0.608102 O\n",
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"volume": 393.5250450524778,
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"formula_full": "Li4 Al4 Si8 O24",
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{
"id": "jvasp-61675",
"created_at": "2022-09-04T14:35:49.225502Z",
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"structure_string": "Li4 Al4 Si8 O24\n1.0\n0.000000 5.188713 0.023598\n8.498787 0.000000 0.000000\n0.000000 -1.982730 -8.933243\nLi Al Si O\n4 4 8 24\ndirect\n0.022010 0.012538 0.252675 Li\n0.477990 0.512538 0.747324 Li\n0.977989 0.987463 0.747324 Li\n0.522010 0.487463 0.252675 Li\n0.026284 0.654716 0.249924 Al\n0.473715 0.154716 0.750075 Al\n0.973715 0.345284 0.750075 Al\n0.526284 0.845284 0.249924 Al\n0.813278 0.658158 0.549859 Si\n0.686721 0.158157 0.450141 Si\n0.313278 0.841843 0.549859 Si\n0.186721 0.341843 0.450141 Si\n0.228902 0.657193 0.952377 Si\n0.728901 0.842807 0.952377 Si\n0.771098 0.342807 0.047623 Si\n0.271098 0.157193 0.047623 Si\n0.248725 0.830347 0.363411 O\n0.376263 0.211441 0.391891 O\n0.123737 0.711441 0.608108 O\n0.769082 0.491530 0.624452 O\n0.730916 0.991530 0.375547 O\n0.230917 0.508470 0.375547 O\n0.269083 0.008470 0.624453 O\n0.748724 0.669653 0.363411 O\n0.751275 0.169653 0.636589 O\n0.251275 0.330347 0.636589 O\n0.012517 0.217378 0.109733 O\n0.197622 0.170261 0.861725 O\n0.987483 0.782623 0.890267 O\n0.512516 0.282623 0.109733 O\n0.329783 0.984738 0.117761 O\n0.170216 0.484738 0.882239 O\n0.670216 0.015262 0.882239 O\n0.829783 0.515262 0.117761 O\n0.876262 0.288560 0.391891 O\n0.302377 0.670261 0.138275 O\n0.802377 0.829740 0.138275 O\n0.697622 0.329740 0.861725 O\n0.487483 0.717378 0.890267 O\n0.623736 0.788560 0.608108 O\n",
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],
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"formula_full": "Li4 Al4 Si8 O24",
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},
{
"id": "jvasp-96885",
"created_at": "2022-09-04T14:36:18.548670Z",
"updated_at": "2022-09-04T14:36:18.548696Z",
"structure_string": "Mg8 B4 O12 F4\n1.0\n3.102221 0.000000 0.000000\n-0.000000 9.382669 0.000000\n0.000000 0.000000 9.465224\nMg B O F\n8 4 12 4\ndirect\n0.250000 0.134759 0.929843 Mg\n0.250000 0.634759 0.570156 Mg\n0.750000 0.365241 0.429843 Mg\n0.750000 0.397999 0.818730 Mg\n0.250000 0.102001 0.318730 Mg\n0.750000 0.897999 0.681269 Mg\n0.250000 0.602001 0.181269 Mg\n0.750000 0.865241 0.070156 Mg\n0.750000 0.827273 0.370350 B\n0.750000 0.327273 0.129650 B\n0.250000 0.672727 0.870349 B\n0.250000 0.172727 0.629650 B\n0.750000 0.243498 0.251444 O\n0.250000 0.256502 0.751444 O\n0.250000 0.756502 0.748555 O\n0.750000 0.743498 0.248556 O\n0.250000 0.028330 0.642327 O\n0.750000 0.761350 0.502773 O\n0.750000 0.261350 0.997226 O\n0.250000 0.738650 0.002773 O\n0.750000 0.471670 0.142327 O\n0.250000 0.238650 0.497227 O\n0.250000 0.528330 0.857673 O\n0.750000 0.971671 0.357673 O\n0.250000 0.508367 0.389636 F\n0.750000 0.491633 0.610363 F\n0.250000 0.008367 0.110363 F\n0.750000 0.991633 0.889636 F\n",
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},
{
"id": "jvasp-113198",
"created_at": "2022-09-04T14:38:44.327941Z",
"updated_at": "2022-09-04T14:38:44.327968Z",
"structure_string": "Li4 Fe4 O2 F8\n1.0\n2.853095 0.000078 -0.000006\n1.427035 4.863422 0.000015\n-0.000017 0.000058 12.764336\nLi Fe O F\n4 4 2 8\ndirect\n0.775024 0.449617 0.888402 Li\n0.224971 0.550385 0.388401 Li\n0.511668 0.976371 0.992409 Li\n0.488331 0.023631 0.492407 Li\n0.750077 0.500110 0.616565 Fe\n0.249926 0.499889 0.116566 Fe\n0.962634 0.075266 0.257554 Fe\n0.037362 0.924730 0.757555 Fe\n0.324301 0.351826 0.254195 O\n0.675694 0.648173 0.754195 O\n0.873612 0.252544 0.028307 F\n0.126389 0.747457 0.528307 F\n0.847864 0.304637 0.466182 F\n0.152135 0.695365 0.966183 F\n0.578276 0.843062 0.143819 F\n0.421729 0.156940 0.643819 F\n0.579211 0.841851 0.352567 F\n0.420785 0.158148 0.852568 F\n",
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{
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"created_at": "2022-09-04T14:38:09.562659Z",
"updated_at": "2022-09-04T14:38:09.562684Z",
"structure_string": "Li8 Cr2 O8\n1.0\n-5.131995 -0.025269 0.024443\n1.951163 4.795088 -0.010414\n-0.923462 -2.376685 -7.207075\nLi Cr O\n8 2 8\ndirect\n0.741477 0.239952 0.004668 Li\n0.218021 0.395019 0.209464 Li\n0.252717 0.914748 0.417718 Li\n0.759366 0.492851 0.437838 Li\n0.240634 0.507150 0.562161 Li\n0.747282 0.085253 0.582281 Li\n0.781979 0.604982 0.790535 Li\n0.258523 0.760049 0.995331 Li\n0.219028 0.161422 0.775918 Cr\n0.780971 0.838579 0.224082 Cr\n0.660252 0.839530 0.018217 O\n0.001022 0.630252 0.194475 O\n0.516471 0.699546 0.384330 O\n0.969932 0.197580 0.374646 O\n0.030067 0.802421 0.625353 O\n0.483529 0.300455 0.615670 O\n-0.001021 0.369749 0.805524 O\n0.339748 0.160471 0.981782 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.6955099717664797,
"density_atomic": 0.10162562720476155,
"volume": 177.1206780720034,
"volume_molar": 5.925809193645833,
"formula_full": "Li8 Cr2 O8",
"formula_reduced": "Li4CrO4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 2.0220257111111115,
"spacegroup": 2
}
]
}