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{
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{
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{
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{
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{
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"structure_string": "Al20 Cu12 Si24 O84 F24\n1.0\n14.570602 0.000201 -0.000101\n0.000156 8.924857 -0.000015\n-0.000084 -0.000029 14.059321\nAl Cu Si O F\n20 12 24 84 24\ndirect\n0.197269 0.379391 0.952974 Al\n0.532428 0.365890 0.952562 Al\n0.863685 0.372985 0.952804 Al\n0.300891 0.865936 0.547444 Al\n0.636052 0.879384 0.547037 Al\n0.969641 0.872980 0.547201 Al\n0.037267 0.143085 0.453384 Al\n0.360961 0.140261 0.455692 Al\n0.296053 0.856906 0.953399 Al\n0.972379 0.859754 0.955685 Al\n0.472382 0.640249 0.044301 Al\n0.796063 0.643128 0.046594 Al\n0.136067 0.620616 0.452973 Al\n0.469653 0.627017 0.452814 Al\n0.800906 0.634102 0.452554 Al\n0.032430 0.134086 0.047441 Al\n0.363684 0.127016 0.047209 Al\n0.697284 0.120609 0.047033 Al\n0.537282 0.356868 0.546616 Al\n0.860952 0.359749 0.544293 Al\n0.285267 0.842621 0.748959 Cu\n0.616135 0.845046 0.752407 Cu\n0.953492 0.850066 0.750882 Cu\n0.116198 0.654905 0.247610 Cu\n0.453488 0.649850 0.249132 Cu\n0.785312 0.657426 0.251034 Cu\n0.217137 0.345119 0.747608 Cu\n0.548048 0.342520 0.751051 Cu\n0.879862 0.350140 0.749134 Cu\n0.048044 0.157397 0.248951 Cu\n0.379848 0.149930 0.250879 Cu\n0.717192 0.154926 0.252385 Cu\n0.032091 0.553257 0.849494 Si\n0.367329 0.553169 0.851310 Si\n0.696590 0.559645 0.851223 Si\n0.137152 0.054514 0.851674 Si\n0.468633 0.050592 0.852014 Si\n0.808706 0.056920 0.856682 Si\n0.196164 0.945513 0.351677 Si\n0.524631 0.943079 0.356686 Si\n0.864682 0.949392 0.352002 Si\n0.301249 0.446750 0.349503 Si\n0.636752 0.440308 0.351226 Si\n0.966001 0.446832 0.351306 Si\n0.308722 0.443108 0.143317 Si\n0.637184 0.445538 0.148312 Si\n0.968669 0.449386 0.147988 Si\n0.136718 0.059770 0.648765 Si\n0.465972 0.053167 0.648694 Si\n0.801224 0.053280 0.650516 Si\n0.196597 0.940259 0.148773 Si\n0.532116 0.946718 0.150512 Si\n0.867359 0.946829 0.148684 Si\n0.024619 0.556893 0.643309 Si\n0.364661 0.550630 0.647989 Si\n0.696152 0.554452 0.648311 Si\n0.257676 0.481508 0.243793 O\n0.586561 0.490585 0.249365 O\n0.912486 0.479155 0.249622 O\n0.172435 0.763543 0.348017 O\n0.504306 0.757146 0.350586 O\n0.844306 0.761290 0.352072 O\n0.009394 0.738330 0.850108 O\n0.343076 0.736445 0.849951 O\n0.675664 0.738297 0.845191 O\n0.329060 0.257169 0.149428 O\n0.660926 0.263571 0.151987 O\n0.989048 0.261272 0.147934 O\n0.096918 0.038647 0.349877 O\n0.425264 0.036663 0.354178 O\n0.763222 0.022057 0.340349 O\n0.062032 0.546500 0.350157 O\n0.403643 0.534662 0.350652 O\n0.733854 0.542367 0.352364 O\n0.233824 0.957706 0.647631 O\n0.561997 0.953474 0.649860 O\n0.903607 0.965338 0.649363 O\n0.070132 0.522037 0.159639 O\n0.408092 0.536682 0.145819 O\n0.736414 0.538698 0.150088 O\n0.099490 0.042331 0.147633 O\n0.429725 0.034645 0.149363 O\n0.771330 0.046509 0.149847 O\n0.157614 0.238387 0.654782 O\n0.490207 0.236427 0.650045 O\n0.823934 0.238336 0.649873 O\n0.323957 0.261679 0.350118 O\n0.657664 0.261691 0.345190 O\n0.990242 0.263546 0.349934 O\n0.263099 0.985793 0.442290 O\n0.580062 0.974792 0.450810 O\n0.932626 0.992665 0.441586 O\n0.068378 0.014305 0.560006 O\n0.399755 0.007289 0.558876 O\n0.735856 0.992498 0.570326 O\n0.271303 0.453494 0.850154 O\n0.599496 0.457610 0.852380 O\n0.929700 0.465343 0.850639 O\n0.264939 0.985707 0.060016 O\n0.597484 0.007494 0.070325 O\n0.933566 0.992725 0.058866 O\n0.097462 0.492508 0.929693 O\n0.433556 0.507267 0.941121 O\n0.764934 0.514299 0.939993 O\n0.246793 0.990541 0.250630 O\n0.575698 0.981453 0.256220 O\n0.920873 0.979133 0.250371 O\n0.253268 0.474786 0.049199 O\n0.570236 0.485772 0.057699 O\n0.900714 0.492656 0.058411 O\n0.235877 0.507508 0.429697 O\n0.568415 0.485689 0.440005 O\n0.899780 0.492725 0.441120 O\n0.080072 0.525211 0.549194 O\n0.432625 0.507346 0.558420 O\n0.763099 0.514218 0.557697 O\n0.075667 0.518494 0.743787 O\n0.420841 0.520853 0.749625 O\n0.746781 0.509402 0.749364 O\n0.263188 0.478005 0.659636 O\n0.596924 0.461308 0.650102 O\n0.925251 0.463315 0.645811 O\n0.070218 0.014237 0.942285 O\n0.400686 0.007323 0.941590 O\n0.753275 0.025214 0.950804 O\n0.160899 0.236475 0.848009 O\n0.489032 0.238673 0.852092 O\n0.829040 0.242851 0.850575 O\n0.175709 0.761651 0.154807 O\n0.509415 0.761654 0.149881 O\n0.843131 0.763551 0.150036 O\n0.236377 0.961329 0.849897 O\n0.570102 0.977916 0.840361 O\n0.908068 0.963326 0.854168 O\n0.086516 0.009520 0.750622 O\n0.412448 0.020861 0.750378 O\n0.757632 0.018553 0.756218 O\n0.004280 0.742830 0.649422 O\n0.344274 0.738738 0.647932 O\n0.672406 0.736421 0.651995 O\n0.131321 0.254618 0.030861 F\n0.463465 0.250703 0.030416 F\n0.794950 0.266376 0.034065 F\n0.026364 0.750051 0.036714 F\n0.365874 0.749542 0.034108 F\n0.700027 0.751258 0.035433 F\n0.202006 0.745402 0.530862 F\n0.538388 0.733622 0.534072 F\n0.869869 0.749283 0.530411 F\n0.306988 0.249990 0.536717 F\n0.633326 0.248750 0.535477 F\n0.967466 0.250471 0.534093 F\n0.200007 0.748818 0.964603 F\n0.526367 0.749937 0.963265 F\n0.865870 0.750466 0.965870 F\n0.133329 0.251147 0.464561 F\n0.467487 0.249516 0.465888 F\n0.806970 0.250060 0.463255 F\n0.038385 0.766377 0.465937 F\n0.369879 0.750741 0.469604 F\n0.702020 0.754644 0.469137 F\n0.294949 0.233626 0.965939 F\n0.631315 0.245347 0.969142 F\n0.963459 0.249281 0.969593 F\n",
"nsites": 164,
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"elements": [
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"Cu",
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],
"chemical_system": "Al-Cu-F-O-Si",
"density": 3.429689248966099,
"density_atomic": 0.08970171360775421,
"volume": 1828.2816838609772,
"volume_molar": 6.713518078744284,
"formula_full": "Al20 Cu12 Si24 O84 F24",
"formula_reduced": "Al5Cu3Si6(O7F2)3",
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"energy": -1185.40068772,
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"total_magnetization": 2e-07,
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"updated_at": "2021-11-28T01:39:40.998000Z",
"spacegroup": 19
},
{
"id": "mp-676431",
"created_at": "2022-09-04T14:48:27.231546Z",
"structure_string": "Na4 Al3 Si9 Cl1 O24\n1.0\n7.635653 0.000000 0.000000\n3.705349 8.634134 0.000000\n3.757246 0.050532 8.649474\nNa Al Si Cl O\n4 3 9 1 24\ndirect\n0.870396 0.337031 0.924208 Na\n0.773970 0.087604 0.338967 Na\n0.235301 0.932615 0.685081 Na\n0.131076 0.664374 0.063479 Na\n0.865422 0.421590 0.253357 Al\n0.552339 0.574286 0.738510 Al\n0.279576 0.256806 0.580582 Al\n0.661454 0.748007 0.927522 Si\n0.874530 0.246809 0.578292 Si\n0.724571 0.746106 0.412983 Si\n0.581726 0.073798 0.753568 Si\n0.425030 0.922380 0.249382 Si\n0.450588 0.423363 0.254974 Si\n0.122715 0.582004 0.746089 Si\n0.128273 0.743887 0.420467 Si\n0.329661 0.248365 0.076245 Si\n0.000251 0.998217 0.009161 Cl\n0.906907 0.652674 0.894614 O\n0.896459 0.813072 0.415314 O\n0.643375 0.895841 0.812004 O\n0.849003 0.604640 0.291722 O\n0.559836 0.639112 0.899747 O\n0.737708 0.389225 0.699668 O\n0.857743 0.291607 0.409070 O\n0.794686 0.099860 0.642179 O\n0.585433 0.705685 0.582458 O\n0.570762 0.898381 0.347933 O\n0.676310 0.432876 0.185595 O\n0.553239 0.803546 0.106329 O\n0.466651 0.190380 0.899937 O\n0.297395 0.586405 0.799011 O\n0.440381 0.100516 0.654471 O\n0.431943 0.304888 0.399725 O\n0.221368 0.881658 0.361269 O\n0.118796 0.701054 0.596375 O\n0.266453 0.596596 0.303266 O\n0.420713 0.364637 0.113869 O\n0.143120 0.414012 0.707943 O\n0.351993 0.100786 0.195617 O\n0.108428 0.180059 0.573673 O\n0.094418 0.345246 0.095346 O\n",
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"formula_full": "Na4 Al3 Si9 Cl1 O24",
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"updated_at": "2021-11-28T01:39:39.227000Z",
"spacegroup": 1
},
{
"id": "mp-752743",
"created_at": "2022-09-04T14:48:27.237008Z",
"structure_string": "Li4 Mn2 P2 O10\n1.0\n3.882929 3.874135 -0.413665\n-3.882812 3.873997 0.413840\n-3.906758 0.000064 6.803852\nLi Mn P O\n4 2 2 10\ndirect\n0.143919 0.805222 0.746204 Li\n0.194964 0.855960 0.246425 Li\n0.805364 0.142951 0.754380 Li\n0.857088 0.194850 0.254228 Li\n0.999812 0.500256 0.500063 Mn\n0.499721 0.000383 0.999970 Mn\n0.622763 0.622743 0.749853 P\n0.377240 0.377202 0.249881 P\n0.315488 0.691703 0.582515 O\n0.654820 0.816953 0.849707 O\n0.158507 0.158837 0.750001 O\n0.308165 0.684672 0.082731 O\n0.817201 0.655447 0.650187 O\n0.183202 0.344891 0.349969 O\n0.691782 0.315337 0.917015 O\n0.841101 0.841503 0.250007 O\n0.344138 0.183030 0.149978 O\n0.684726 0.308059 0.416885 O\n",
"nsites": 18,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.107148911111484,
"density_atomic": 0.09366729913123088,
"volume": 192.16952092086507,
"volume_molar": 6.429288359817857,
"formula_full": "Li4 Mn2 P2 O10",
"formula_reduced": "Li2MnPO5",
"formula_anonymous": "ABC2D5",
"energy": -130.7892224,
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"updated_at": "2021-11-28T01:39:24.363000Z",
"spacegroup": 15
}
]
}