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{
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{
"id": "mp-24555",
"created_at": "2022-09-04T14:39:37.486421Z",
"structure_string": "Mn4 Tl8 H8 O4 F20\n1.0\n6.400129 -0.130537 0.000009\n-2.673783 12.570702 0.000070\n0.000012 0.000050 8.506299\nMn Tl H O F\n4 8 8 4 20\ndirect\n0.000058 0.499932 0.500200 Mn\n0.999839 0.999934 0.999795 Mn\n0.000397 0.000056 0.499905 Mn\n0.000063 0.500066 0.000258 Mn\n0.889299 0.246136 0.750033 Tl\n0.889206 0.746020 0.749926 Tl\n0.110524 0.253831 0.249938 Tl\n0.110602 0.753947 0.250023 Tl\n0.492671 0.445296 0.750044 Tl\n0.492586 0.945263 0.749902 Tl\n0.507263 0.054689 0.249900 Tl\n0.507342 0.554726 0.250060 Tl\n0.368837 0.184916 0.843268 H\n0.368914 0.685000 0.843267 H\n0.630913 0.314983 0.343237 H\n0.631022 0.815107 0.343214 H\n0.369021 0.185059 0.656666 H\n0.368914 0.684944 0.656658 H\n0.630904 0.315047 0.156706 H\n0.630824 0.814952 0.156675 H\n0.443127 0.222840 0.750009 O\n0.443070 0.722818 0.749957 O\n0.556692 0.277169 0.249959 O\n0.556740 0.777194 0.250006 O\n0.003246 0.002251 0.249833 F\n0.003371 0.502250 0.250467 F\n0.996653 0.497727 0.750453 F\n0.996647 0.997752 0.749847 F\n0.188428 0.405880 0.000575 F\n0.188082 0.905673 0.000232 F\n0.812041 0.094196 0.500404 F\n0.811758 0.594132 0.500519 F\n0.811287 0.094001 0.999333 F\n0.811652 0.594233 0.999685 F\n0.188514 0.405777 0.499618 F\n0.188893 0.905852 0.499521 F\n0.241343 0.120212 0.002457 F\n0.241528 0.620271 0.002855 F\n0.758600 0.379747 0.502769 F\n0.758861 0.879956 0.502648 F\n0.241654 0.120360 0.497244 F\n0.241431 0.620160 0.497396 F\n0.758656 0.379869 0.997483 F\n0.758527 0.879774 0.997054 F\n",
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],
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"volume_molar": 9.326076328082856,
"formula_full": "Mn4 Tl8 H8 O4 F20",
"formula_reduced": "MnTl2H2OF5",
"formula_anonymous": "ABC2D2E5",
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"updated_at": "2021-11-28T01:34:32.323000Z",
"spacegroup": 63
},
{
"id": "mp-38070",
"created_at": "2022-09-04T14:39:37.511251Z",
"structure_string": "Rb2 Te4 O12\n1.0\n0.000000 5.257942 5.257942\n5.257942 0.000000 5.257942\n5.257942 5.257942 0.000000\nRb Te O\n2 4 12\ndirect\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Rb\n0.625000 0.625000 0.625000 Te\n0.625000 0.625000 0.125000 Te\n0.125000 0.625000 0.625000 Te\n0.625000 0.125000 0.625000 Te\n0.555201 0.555201 0.944799 O\n0.944799 0.555201 0.555201 O\n0.305201 0.305201 0.694799 O\n0.694799 0.305201 0.305201 O\n0.555201 0.944799 0.555201 O\n0.944799 0.555201 0.944799 O\n0.694799 0.305201 0.694799 O\n0.555201 0.944799 0.944799 O\n0.944799 0.944799 0.555201 O\n0.305201 0.694799 0.305201 O\n0.694799 0.694799 0.305201 O\n0.305201 0.694799 0.694799 O\n",
"nsites": 18,
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"elements": [
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"Te",
"O"
],
"chemical_system": "O-Rb-Te",
"density": 4.988262640558499,
"density_atomic": 0.061914894332318476,
"volume": 290.72164612585505,
"volume_molar": 9.726481527493377,
"formula_full": "Rb2 Te4 O12",
"formula_reduced": "Rb(TeO3)2",
"formula_anonymous": "AB2C6",
"energy": -103.38369569,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.943000Z",
"spacegroup": 227
},
{
"id": "mp-1204276",
"created_at": "2022-09-04T14:39:37.735277Z",
"structure_string": "Zn12 H24 C24 I8 O48\n1.0\n11.698234 0.000000 0.000000\n0.000000 10.203728 0.000000\n-11.278845 0.000000 15.041855\nZn H C I O\n12 24 24 8 48\ndirect\n0.374841 0.920221 0.132385 Zn\n0.625159 0.420221 0.367615 Zn\n0.625159 0.079779 0.867615 Zn\n0.374841 0.579779 0.632385 Zn\n0.571660 0.106271 0.312427 Zn\n0.428340 0.606271 0.187573 Zn\n0.428340 0.893729 0.687573 Zn\n0.571660 0.393729 0.812427 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.504328 0.750372 0.367872 H\n0.495672 0.250372 0.132128 H\n0.495672 0.249628 0.632128 H\n0.504328 0.749628 0.867872 H\n0.790471 0.036452 0.268287 H\n0.209529 0.536452 0.231713 H\n0.209529 0.963548 0.731713 H\n0.790471 0.463548 0.768287 H\n0.487335 0.611853 0.044169 H\n0.512665 0.111853 0.455831 H\n0.512665 0.388147 0.955831 H\n0.487335 0.888147 0.544169 H\n0.249229 0.186700 0.235585 H\n0.750771 0.686700 0.264415 H\n0.750771 0.813300 0.764415 H\n0.249229 0.313300 0.735585 H\n0.234444 0.155921 0.926616 H\n0.765556 0.655921 0.573384 H\n0.765556 0.844079 0.073384 H\n0.234444 0.344079 0.426616 H\n0.015264 0.701725 0.007969 H\n0.984736 0.201725 0.492031 H\n0.984736 0.298275 0.992031 H\n0.015264 0.798275 0.507969 H\n0.497624 0.829199 0.325285 C\n0.502376 0.329199 0.174715 C\n0.502376 0.170801 0.674715 C\n0.497624 0.670801 0.825285 C\n0.682375 0.014992 0.207113 C\n0.317625 0.514992 0.292887 C\n0.317625 0.985008 0.792887 C\n0.682375 0.485008 0.707113 C\n0.476390 0.717315 0.052514 C\n0.523610 0.217315 0.447486 C\n0.523610 0.282685 0.947486 C\n0.476390 0.782685 0.552514 C\n0.230807 0.119145 0.183532 C\n0.769193 0.619145 0.316468 C\n0.769193 0.880855 0.816468 C\n0.230807 0.380855 0.683532 C\n0.228664 0.096277 0.973354 C\n0.771336 0.596277 0.526646 C\n0.771336 0.903723 0.026646 C\n0.228664 0.403723 0.473354 C\n0.130491 0.722658 0.054733 C\n0.869509 0.222658 0.445267 C\n0.869509 0.277342 0.945267 C\n0.130491 0.777342 0.554733 C\n0.941262 0.306249 0.214535 I\n0.058738 0.806249 0.285465 I\n0.058738 0.693751 0.785465 I\n0.941262 0.193751 0.714535 I\n0.856676 0.538804 0.124467 I\n0.143324 0.038804 0.375533 I\n0.143324 0.461196 0.875533 I\n0.856676 0.961196 0.624467 I\n0.439270 0.799300 0.244046 O\n0.560730 0.299300 0.255954 O\n0.560730 0.200700 0.755954 O\n0.439270 0.700700 0.744046 O\n0.547585 0.939037 0.362042 O\n0.452415 0.439037 0.137958 O\n0.452415 0.060963 0.637958 O\n0.547585 0.560963 0.862042 O\n0.582973 0.006404 0.216967 O\n0.417027 0.506404 0.283033 O\n0.417027 0.993596 0.783033 O\n0.582973 0.493596 0.716967 O\n0.668717 0.001285 0.136167 O\n0.331283 0.501285 0.363833 O\n0.331283 0.998715 0.863833 O\n0.668717 0.498715 0.636167 O\n0.454557 0.744885 0.110290 O\n0.545443 0.244885 0.389710 O\n0.545443 0.255115 0.889710 O\n0.454557 0.755115 0.610290 O\n0.486759 0.796475 0.005566 O\n0.513241 0.296475 0.494434 O\n0.513241 0.203525 0.994434 O\n0.486759 0.703525 0.505566 O\n0.344054 0.076024 0.194978 O\n0.655946 0.576024 0.305022 O\n0.655946 0.923976 0.805022 O\n0.344054 0.423976 0.694978 O\n0.103591 0.093682 0.121012 O\n0.896409 0.593682 0.378988 O\n0.896409 0.906318 0.878988 O\n0.103591 0.406318 0.621012 O\n0.338040 0.021480 0.024806 O\n0.661960 0.521480 0.475194 O\n0.661960 0.978520 0.975194 O\n0.338040 0.478520 0.524806 O\n0.121006 0.108017 0.971863 O\n0.878994 0.608017 0.528137 O\n0.878994 0.891983 0.028137 O\n0.121006 0.391983 0.471863 O\n0.166325 0.843770 0.061717 O\n0.833675 0.343770 0.438283 O\n0.833675 0.156230 0.938283 O\n0.166325 0.656230 0.561717 O\n0.211942 0.626123 0.095200 O\n0.788058 0.126123 0.404800 O\n0.788058 0.373877 0.904800 O\n0.211942 0.873877 0.595200 O\n",
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"H",
"C",
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],
"chemical_system": "C-H-I-O-Zn",
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"density_atomic": 0.0646066784778547,
"volume": 1795.4800143418834,
"volume_molar": 9.321235670804862,
"formula_full": "Zn12 H24 C24 I8 O48",
"formula_reduced": "Zn3H6C6(IO6)2",
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"energy": -712.4144158400001,
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"updated_at": "2021-11-28T01:34:23.904000Z",
"spacegroup": 14
},
{
"id": "mp-685431",
"created_at": "2022-09-04T14:39:37.754375Z",
"structure_string": "Na11 Ti20 O40\n1.0\n1.506755 5.681276 0.000000\n-1.506755 5.681276 0.000000\n0.000000 3.293990 51.016370\nNa Ti O\n11 20 40\ndirect\n0.699997 0.699997 0.800291 Na\n0.300003 0.300003 0.199709 Na\n0.202967 0.202967 0.296274 Na\n0.549834 0.549834 0.450012 Na\n0.650752 0.650752 0.349518 Na\n0.099971 0.099971 0.399991 Na\n0.900029 0.900029 0.600009 Na\n0.000000 0.000000 0.500000 Na\n0.450166 0.450166 0.549988 Na\n0.349248 0.349248 0.650482 Na\n0.797033 0.797033 0.703726 Na\n0.969254 0.969254 0.774030 Ti\n0.430519 0.430519 0.825667 Ti\n0.873256 0.873256 0.875949 Ti\n0.323738 0.323738 0.925765 Ti\n0.774845 0.774845 0.975261 Ti\n0.225155 0.225155 0.024739 Ti\n0.676262 0.676262 0.074235 Ti\n0.126744 0.126744 0.124051 Ti\n0.569481 0.569481 0.174333 Ti\n0.030746 0.030746 0.225970 Ti\n0.470552 0.470552 0.274831 Ti\n0.925983 0.925983 0.325399 Ti\n0.374253 0.374253 0.375631 Ti\n0.825224 0.825224 0.424928 Ti\n0.275188 0.275188 0.474804 Ti\n0.724812 0.724812 0.525196 Ti\n0.174776 0.174776 0.575072 Ti\n0.625747 0.625747 0.624369 Ti\n0.074017 0.074017 0.674601 Ti\n0.529448 0.529448 0.725169 Ti\n0.578088 0.578088 0.762571 O\n0.034655 0.034655 0.810703 O\n0.364845 0.364845 0.789199 O\n0.475829 0.475829 0.860822 O\n0.825443 0.825443 0.837133 O\n0.925014 0.925014 0.910737 O\n0.275056 0.275056 0.887996 O\n0.375067 0.375067 0.961085 O\n0.725300 0.725300 0.938403 O\n0.824806 0.824806 0.011364 O\n0.175194 0.175194 0.988636 O\n0.274700 0.274700 0.061597 O\n0.624933 0.624933 0.038915 O\n0.724944 0.724944 0.112004 O\n0.074986 0.074986 0.089263 O\n0.174557 0.174557 0.162867 O\n0.524171 0.524171 0.139178 O\n0.635155 0.635155 0.210801 O\n0.965345 0.965345 0.189297 O\n0.079891 0.079891 0.262374 O\n0.421912 0.421912 0.237429 O\n0.539765 0.539765 0.311783 O\n0.862778 0.862778 0.289028 O\n0.991030 0.991030 0.362045 O\n0.310069 0.310069 0.338217 O\n0.441960 0.441960 0.412087 O\n0.757925 0.757925 0.387998 O\n0.891645 0.891645 0.462063 O\n0.208091 0.208091 0.438186 O\n0.341064 0.341064 0.511861 O\n0.658936 0.658936 0.488139 O\n0.791909 0.791909 0.561814 O\n0.108355 0.108355 0.537937 O\n0.242075 0.242075 0.612002 O\n0.558040 0.558040 0.587913 O\n0.689931 0.689931 0.661783 O\n0.008970 0.008970 0.637955 O\n0.137222 0.137222 0.710972 O\n0.460235 0.460235 0.688217 O\n0.920109 0.920109 0.737626 O\n",
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"formula_full": "Na11 Ti20 O40",
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"spacegroup": 12
},
{
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"structure_string": "Ce16 Se32\n1.0\n0.582777 16.482176 -1.643883\n-21.873504 -0.004064 -1.418263\n0.053228 -0.003493 21.457981\nCe Se\n16 32\ndirect\n0.603933 0.260653 0.639928 Ce\n0.396067 0.739347 0.360072 Ce\n0.436106 0.418823 0.699221 Ce\n0.563894 0.581177 0.300779 Ce\n0.395988 0.237894 0.360170 Ce\n0.604012 0.762106 0.639830 Ce\n0.672232 0.249755 0.433087 Ce\n0.327768 0.750245 0.566913 Ce\n0.234447 0.082449 0.430356 Ce\n0.765553 0.917551 0.569644 Ce\n0.766027 0.103455 0.569566 Ce\n0.233973 0.896545 0.430434 Ce\n0.563828 0.395346 0.300723 Ce\n0.436172 0.604654 0.699277 Ce\n0.328244 0.250907 0.566899 Ce\n0.671756 0.749093 0.433101 Ce\n0.721073 0.178909 0.665661 Se\n0.278927 0.821091 0.334339 Se\n0.693248 0.330276 0.344452 Se\n0.306752 0.669724 0.655548 Se\n0.213281 0.160802 0.531303 Se\n0.786719 0.839198 0.468697 Se\n0.662200 0.006606 0.540850 Se\n0.337800 0.993394 0.459150 Se\n0.643657 0.317761 0.538365 Se\n0.356343 0.682239 0.461635 Se\n0.569896 0.351283 0.725344 Se\n0.430104 0.648717 0.274656 Se\n0.306962 0.342014 0.655539 Se\n0.693038 0.657986 0.344461 Se\n0.870986 0.014479 0.598241 Se\n0.129014 0.985521 0.401759 Se\n0.278700 0.147704 0.334306 Se\n0.721300 0.852296 0.665694 Se\n0.535806 0.181125 0.392884 Se\n0.464194 0.818875 0.607116 Se\n0.357142 0.306755 0.461970 Se\n0.642858 0.693245 0.538030 Se\n0.787531 0.169584 0.468669 Se\n0.212469 0.830416 0.531331 Se\n0.464348 0.193329 0.607183 Se\n0.535652 0.806671 0.392817 Se\n0.589444 0.483595 0.221521 Se\n0.410556 0.516405 0.778479 Se\n0.430133 0.318504 0.274440 Se\n0.569867 0.681496 0.725560 Se\n0.537610 0.492782 0.378555 Se\n0.462390 0.507218 0.621445 Se\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Ce-Se",
"density": 1.0237548852136609,
"density_atomic": 0.006205823482356026,
"volume": 7734.670529458391,
"volume_molar": 97.04015554296284,
"formula_full": "Ce16 Se32",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -274.16114671,
"energy_per_atom": -5.711690556458334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.05714671,
"band_gap": 0.8925999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.056000Z",
"spacegroup": 2
},
{
"id": "mp-6442",
"created_at": "2022-09-04T14:39:38.097424Z",
"structure_string": "Li2 Al2 Si8 O20\n1.0\n5.227949 0.000000 0.000000\n0.000000 7.733841 0.000000\n0.000000 4.693340 10.987621\nLi Al Si O\n2 2 8 20\ndirect\n0.257477 0.500000 0.750000 Li\n0.742523 0.500000 0.250000 Li\n0.757854 0.500000 0.750000 Al\n0.242146 0.500000 0.250000 Al\n0.999145 0.789503 0.352101 Si\n0.999145 0.210497 0.147899 Si\n0.000855 0.210497 0.647899 Si\n0.000855 0.789503 0.852101 Si\n0.504759 0.789388 0.001897 Si\n0.495241 0.210612 0.998103 Si\n0.504759 0.210612 0.498103 Si\n0.495241 0.789388 0.501897 Si\n0.787153 0.250718 0.541024 O\n0.022148 0.635015 0.291943 O\n0.977852 0.635015 0.791943 O\n0.022148 0.364985 0.208057 O\n0.977852 0.364985 0.708057 O\n0.212847 0.749282 0.458976 O\n0.787153 0.749282 0.958976 O\n0.212847 0.250718 0.041024 O\n0.287454 0.228456 0.590614 O\n0.461953 0.633595 0.138842 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.956611 0.000000 0.750000 O\n0.043389 0.000000 0.250000 O\n0.712546 0.228456 0.090614 O\n0.461953 0.366405 0.361158 O\n0.287454 0.771544 0.909386 O\n0.712546 0.771544 0.409386 O\n0.538047 0.366405 0.861158 O\n0.538047 0.633595 0.638842 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-O-Si",
"density": 2.2894810160252437,
"density_atomic": 0.07203104678102987,
"volume": 444.2528802514576,
"volume_molar": 8.36047930596782,
"formula_full": "Li2 Al2 Si8 O20",
"formula_reduced": "LiAl(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -257.47106085,
"energy_per_atom": -8.0459706515625,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -243.73106085,
"band_gap": 5.3223,
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"total_magnetization": 0.0008176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.986000Z",
"spacegroup": 13
}
]
}