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{
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{
"id": "mp-1075047",
"created_at": "2022-09-04T14:40:00.188344Z",
"structure_string": "Mg6 Si8\n1.0\n5.940144 0.000000 0.000000\n-1.742712 6.350008 0.000000\n-1.225345 -2.407781 6.871041\nMg Si\n6 8\ndirect\n0.880708 0.508144 0.402478 Mg\n0.410104 0.847811 0.560494 Mg\n0.568978 0.215765 0.968990 Mg\n0.633889 0.687329 0.888126 Mg\n0.890531 0.980685 0.347089 Mg\n0.090531 0.211257 0.070059 Mg\n0.111456 0.325580 0.713929 Si\n0.178367 0.754975 0.848481 Si\n0.124643 0.702189 0.153283 Si\n0.484083 0.592610 0.206620 Si\n0.920922 0.922612 0.703465 Si\n0.673281 0.284853 0.632392 Si\n0.333076 0.390933 0.464838 Si\n0.446071 0.075447 0.286404 Si\n",
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{
"id": "mp-998298",
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"structure_string": "Cs1 Sn1 F3\n1.0\n4.772341 0.000000 0.000000\n-0.100283 4.914816 0.000000\n-0.206890 -0.405615 5.019912\nCs Sn F\n1 1 3\ndirect\n0.005799 0.001771 0.985473 Cs\n0.504305 0.498685 0.486730 Sn\n0.962259 0.528132 0.531340 F\n0.514852 0.525840 0.908074 F\n0.512783 0.935575 0.528383 F\n",
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"F"
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{
"id": "mp-760358",
"created_at": "2022-09-04T14:39:58.647988Z",
"structure_string": "V8 O2 F22\n1.0\n5.257727 0.000000 0.000000\n-2.607357 -4.780930 0.000000\n-2.574731 0.934958 -17.280904\nV O F\n8 2 22\ndirect\n0.749338 0.402704 0.120507 V\n0.752853 0.870226 0.624381 V\n0.498958 0.761455 0.249718 V\n0.498305 0.244811 0.749916 V\n0.244549 0.142053 0.381715 V\n0.248538 0.619516 0.875433 V\n0.995052 0.990374 0.002535 V\n0.005088 0.494810 0.498187 V\n0.792568 0.676399 0.065934 O\n0.170023 0.285842 0.453927 O\n0.329379 0.170912 0.090001 F\n0.771910 0.183006 0.562283 F\n0.716681 0.077350 0.185417 F\n0.327110 0.971175 0.292312 F\n0.323333 0.653707 0.586320 F\n0.322940 0.459389 0.786466 F\n0.816502 0.202698 0.038580 F\n0.173040 0.582119 0.163804 F\n0.179536 0.087996 0.661156 F\n0.275125 0.436063 0.310303 F\n0.731476 0.560189 0.687065 F\n0.829327 0.913598 0.336189 F\n0.828524 0.708527 0.536541 F\n0.823556 0.409624 0.839040 F\n0.180416 0.790718 0.964437 F\n0.673885 0.341419 0.411621 F\n0.675931 0.543294 0.212073 F\n0.675581 0.031428 0.713082 F\n0.270087 0.933574 0.812507 F\n0.217571 0.304717 0.939248 F\n0.233848 0.819921 0.437356 F\n0.668969 0.830387 0.911946 F\n",
"nsites": 32,
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"elements": [
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"O",
"F"
],
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"volume": 434.38705530235126,
"volume_molar": 8.174812472977074,
"formula_full": "V8 O2 F22",
"formula_reduced": "V4OF11",
"formula_anonymous": "AB4C11",
"energy": -224.84338101,
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"spacegroup": 1
},
{
"id": "mp-1227884",
"created_at": "2022-09-04T14:39:58.650332Z",
"structure_string": "Ca4 Zr8 Pb4 O24\n1.0\n8.278888 0.000000 0.000000\n0.041687 8.281468 0.000000\n0.046411 0.023490 8.290879\nCa Zr Pb O\n4 8 4 24\ndirect\n0.514680 0.509632 0.999052 Ca\n0.498451 0.013968 0.014055 Ca\n0.017218 0.012298 0.500395 Ca\n0.011018 0.500203 0.013703 Ca\n0.747866 0.749700 0.752333 Zr\n0.248454 0.249366 0.245446 Zr\n0.746007 0.242314 0.249109 Zr\n0.240072 0.250897 0.746726 Zr\n0.253248 0.743105 0.238485 Zr\n0.740226 0.241587 0.754173 Zr\n0.242649 0.749452 0.742520 Zr\n0.750848 0.741012 0.239069 Zr\n0.515791 0.514188 0.517475 Pb\n0.017249 0.012068 0.013886 Pb\n0.508531 0.997040 0.504593 Pb\n0.995616 0.509011 0.510308 Pb\n0.272282 0.187335 0.992008 O\n0.190732 0.990951 0.271349 O\n0.992701 0.275001 0.189402 O\n0.700808 0.763400 0.491183 O\n0.764491 0.491321 0.700288 O\n0.490585 0.692197 0.772322 O\n0.780156 0.674391 0.988167 O\n0.679497 0.989315 0.790237 O\n0.987459 0.785551 0.682949 O\n0.190543 0.265993 0.490611 O\n0.281143 0.489558 0.176085 O\n0.491221 0.185427 0.265598 O\n0.709072 0.487203 0.279152 O\n0.484723 0.291199 0.724448 O\n0.282601 0.714326 0.485589 O\n0.984832 0.221695 0.789402 O\n0.219784 0.787672 0.985720 O\n0.784015 0.986943 0.216439 O\n0.181254 0.500116 0.777851 O\n0.500977 0.773325 0.178258 O\n0.775114 0.184609 0.500343 O\n0.000692 0.689277 0.251190 O\n0.685155 0.272531 0.000150 O\n0.256236 0.998822 0.693930 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Zr",
"Pb",
"O"
],
"chemical_system": "Ca-O-Pb-Zr",
"density": 6.143072746808269,
"density_atomic": 0.07036878929447124,
"volume": 568.4338241576473,
"volume_molar": 8.557971254556103,
"formula_full": "Ca4 Zr8 Pb4 O24",
"formula_reduced": "CaZr2PbO6",
"formula_anonymous": "ABC2D6",
"energy": -339.39943261,
"energy_per_atom": -8.48498581525,
"energy_above_hull": null,
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"energy_uncorrected": -322.91143261,
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"updated_at": "2021-11-28T01:34:45.395000Z",
"spacegroup": 1
},
{
"id": "mp-1182700",
"created_at": "2022-09-04T14:39:58.723681Z",
"structure_string": "Fe16 H16 O32\n1.0\n6.162333 0.000000 0.000000\n0.026251 9.224518 0.000000\n0.017600 1.171314 11.284021\nFe H O\n16 16 32\ndirect\n0.012106 0.312939 0.117928 Fe\n0.998845 0.176728 0.625885 Fe\n0.750929 0.826740 0.609309 Fe\n0.750345 0.690880 0.121837 Fe\n0.999610 0.703304 0.852196 Fe\n0.009566 0.841422 0.328839 Fe\n0.750413 0.212779 0.352761 Fe\n0.754365 0.321918 0.841976 Fe\n0.492414 0.311639 0.116374 Fe\n0.504160 0.196290 0.626842 Fe\n0.260689 0.827846 0.607233 Fe\n0.258682 0.705729 0.125447 Fe\n0.506626 0.707549 0.836718 Fe\n0.490832 0.849838 0.335331 Fe\n0.258033 0.216485 0.353532 Fe\n0.253456 0.357356 0.836253 Fe\n0.004770 0.023223 0.461457 H\n0.978576 0.462452 0.666868 H\n0.739960 0.524874 0.957420 H\n0.860944 0.925585 0.112274 H\n0.027252 0.631054 0.566111 H\n0.018219 0.540908 0.285419 H\n0.736657 0.073035 0.164422 H\n0.739377 0.448385 0.203233 H\n0.750815 0.027462 0.787758 H\n0.516992 0.491081 0.674866 H\n0.209587 0.946923 0.798155 H\n0.504671 0.017141 0.488901 H\n0.498132 0.551365 0.290560 H\n0.256747 0.057448 0.167428 H\n0.254864 0.505151 0.001754 H\n0.337906 0.101817 0.840548 H\n0.003980 0.342556 0.293679 O\n0.005799 0.057504 0.371813 O\n0.998087 0.367591 0.712958 O\n0.005152 0.294113 0.946975 O\n0.763020 0.835929 0.793048 O\n0.753212 0.547039 0.871132 O\n0.780921 0.890909 0.184558 O\n0.753390 0.802835 0.431687 O\n0.004354 0.676609 0.639218 O\n0.007263 0.972213 0.595129 O\n0.007906 0.644505 0.249362 O\n0.001760 0.738456 0.017739 O\n0.750398 0.180164 0.162250 O\n0.752296 0.464629 0.115341 O\n0.751060 0.134343 0.757665 O\n0.754683 0.241159 0.522754 O\n0.504705 0.347548 0.293526 O\n0.503240 0.060705 0.370799 O\n0.511557 0.387325 0.711636 O\n0.501422 0.290997 0.945697 O\n0.240282 0.843421 0.793396 O\n0.249557 0.562559 0.864095 O\n0.257702 0.888324 0.205832 O\n0.250548 0.790281 0.440280 O\n0.503045 0.690390 0.659787 O\n0.503816 0.982030 0.585408 O\n0.509236 0.652759 0.250524 O\n0.507013 0.730715 0.013464 O\n0.253659 0.170191 0.163735 O\n0.254393 0.469997 0.090575 O\n0.272973 0.149845 0.768158 O\n0.250994 0.239407 0.526190 O\n",
"nsites": 64,
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"elements": [
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],
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"density": 3.6802920695424275,
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"volume": 641.4351148982795,
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"formula_full": "Fe16 H16 O32",
"formula_reduced": "FeHO2",
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"energy": -440.5493485,
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"updated_at": "2021-11-28T01:34:44.723000Z",
"spacegroup": 1
},
{
"id": "mp-1235509",
"created_at": "2022-09-04T14:39:58.739493Z",
"structure_string": "Li1 Zn1 Sb4 O8\n1.0\n3.158809 0.189430 1.208355\n2.178352 7.237200 2.729995\n1.585189 1.505297 10.025947\nLi Zn Sb O\n1 1 4 8\ndirect\n0.725339 0.060501 0.853038 Li\n0.259935 0.061112 0.171047 Zn\n0.557946 0.249282 0.501586 Sb\n0.217005 0.644680 0.146040 Sb\n0.848107 0.393978 0.889687 Sb\n0.431847 0.805788 0.563315 Sb\n0.781524 0.704031 0.727573 O\n0.586195 0.351511 0.762207 O\n0.482987 0.737361 0.238248 O\n0.188470 0.384486 0.335329 O\n0.082032 0.035088 0.640242 O\n0.962336 0.077843 0.026731 O\n0.935828 0.034528 0.402449 O\n0.110280 0.408781 0.038800 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 5.62270364916892,
"density_atomic": 0.06896424010040862,
"volume": 203.0037593340646,
"volume_molar": 8.732265810849293,
"formula_full": "Li1 Zn1 Sb4 O8",
"formula_reduced": "LiZn(SbO2)4",
"formula_anonymous": "ABC4D8",
"energy": -82.89294894999999,
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"updated_at": "2021-11-28T01:34:41.466000Z",
"spacegroup": 1
},
{
"id": "mp-1177747",
"created_at": "2022-09-04T14:39:58.849770Z",
"structure_string": "Li32 Mn13 Cr3 O48\n1.0\n-5.006190 0.000000 0.000000\n-0.003019 -8.694570 0.000000\n1.590674 2.852937 19.153429\nLi Mn Cr O\n32 13 3 48\ndirect\n0.992395 0.168273 0.249739 Li\n0.872711 0.374302 0.375164 Li\n0.751719 0.248361 0.000115 Li\n0.742123 0.920494 0.000018 Li\n0.990701 0.169225 0.750460 Li\n0.756535 0.580236 0.500047 Li\n0.877943 0.375500 0.874779 Li\n0.749173 0.251025 0.499790 Li\n0.743854 0.919240 0.500178 Li\n0.624913 0.124928 0.124942 Li\n0.756508 0.580759 0.999833 Li\n0.509272 0.330725 0.249444 Li\n0.627386 0.124295 0.624746 Li\n0.500011 0.999776 0.249892 Li\n0.489837 0.669050 0.249770 Li\n0.507764 0.333934 0.749963 Li\n0.374710 0.873868 0.374792 Li\n0.498412 0.998888 0.749779 Li\n0.250113 0.749917 0.000039 Li\n0.490639 0.667220 0.749303 Li\n0.241221 0.420005 0.000732 Li\n0.375990 0.875439 0.875273 Li\n0.255281 0.078999 0.499490 Li\n0.252555 0.750882 0.500235 Li\n0.124812 0.625183 0.125044 Li\n0.242006 0.420152 0.500383 Li\n0.009031 0.830523 0.250424 Li\n0.258325 0.080289 0.999735 Li\n0.125499 0.624301 0.625272 Li\n0.998736 0.501847 0.249787 Li\n0.008344 0.832084 0.750380 Li\n0.003123 0.499373 0.750240 Li\n0.872985 0.709830 0.374499 Mn\n0.875667 0.041467 0.374972 Mn\n0.873556 0.708569 0.875077 Mn\n0.876953 0.040362 0.875694 Mn\n0.625509 0.791469 0.124846 Mn\n0.624578 0.458526 0.124836 Mn\n0.624925 0.791495 0.625181 Mn\n0.626571 0.460190 0.625770 Mn\n0.376287 0.207184 0.375592 Mn\n0.373271 0.542471 0.874284 Mn\n0.124690 0.958370 0.124921 Mn\n0.125498 0.291335 0.124907 Mn\n0.122758 0.956933 0.624522 Mn\n0.370618 0.539328 0.375038 Cr\n0.379716 0.210248 0.874805 Cr\n0.131412 0.289453 0.625073 Cr\n0.964545 0.106418 0.069327 O\n0.928417 0.785267 0.069037 O\n0.928045 0.427345 0.068131 O\n0.961975 0.102022 0.568528 O\n0.821875 0.964550 0.180808 O\n0.822107 0.322733 0.181731 O\n0.928425 0.784033 0.569286 O\n0.927776 0.426543 0.568350 O\n0.785208 0.643455 0.180495 O\n0.712478 0.857578 0.319220 O\n0.820713 0.964963 0.680949 O\n0.821845 0.323453 0.681718 O\n0.677030 0.536521 0.319199 O\n0.678348 0.177664 0.318278 O\n0.787648 0.644633 0.680895 O\n0.714451 0.856526 0.819428 O\n0.463914 0.606284 0.069050 O\n0.572741 0.714263 0.431027 O\n0.571726 0.071423 0.431679 O\n0.677996 0.535166 0.819425 O\n0.674591 0.176034 0.818197 O\n0.427995 0.927450 0.068287 O\n0.428174 0.285198 0.069053 O\n0.537766 0.389833 0.431489 O\n0.464177 0.607070 0.569345 O\n0.571500 0.714527 0.930841 O\n0.577242 0.070255 0.932606 O\n0.322221 0.822557 0.181555 O\n0.321896 0.464574 0.180804 O\n0.427786 0.927828 0.568514 O\n0.424567 0.287172 0.569507 O\n0.531206 0.392349 0.930612 O\n0.285971 0.143630 0.180776 O\n0.217986 0.356937 0.319500 O\n0.322209 0.822247 0.681828 O\n0.327198 0.467983 0.681610 O\n0.173048 0.679749 0.317492 O\n0.177839 0.035029 0.319113 O\n0.281339 0.144015 0.680695 O\n0.211372 0.360153 0.818079 O\n0.076037 0.574796 0.431571 O\n0.071733 0.215004 0.430824 O\n0.177875 0.678809 0.818393 O\n0.177832 0.036329 0.819021 O\n0.036218 0.893918 0.430548 O\n0.071328 0.572261 0.931719 O\n0.071585 0.214246 0.930789 O\n0.037414 0.892883 0.930862 O\n",
"nsites": 96,
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"elements": [
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"O"
],
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"density": 3.7052899034317837,
"density_atomic": 0.11515141001064268,
"volume": 833.6849717352776,
"volume_molar": 5.229758593006732,
"formula_full": "Li32 Mn13 Cr3 O48",
"formula_reduced": "Li32Mn13Cr3O48",
"formula_anonymous": "A3B13C32D48",
"energy": -657.80374398,
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},
{
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{
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{
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{
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{
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}