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{
"id": "mp-1207592",
"created_at": "2022-09-04T14:48:13.598150Z",
"structure_string": "Yb4 Al24 Pt9\n1.0\n7.470382 0.000000 0.000000\n-3.708846 -6.500943 0.000000\n-2.528369 0.016633 -13.176947\nYb Al Pt\n4 24 9\ndirect\n0.437534 0.830934 0.808352 Yb\n0.562466 0.169066 0.191648 Yb\n0.766867 0.500563 0.808327 Yb\n0.233133 0.499437 0.191673 Yb\n0.480310 0.166204 0.946646 Al\n0.519690 0.833796 0.053354 Al\n0.019733 0.168301 0.558308 Al\n0.980267 0.831699 0.441692 Al\n0.353173 0.833135 0.556812 Al\n0.646827 0.166865 0.443188 Al\n0.618821 0.835291 0.328414 Al\n0.381179 0.164709 0.671586 Al\n0.056361 0.492093 0.671379 Al\n0.943639 0.507907 0.328621 Al\n0.733164 0.842208 0.670541 Al\n0.266836 0.157792 0.329459 Al\n0.148390 0.499597 0.947086 Al\n0.851610 0.500403 0.052914 Al\n0.817899 0.832716 0.954177 Al\n0.182101 0.167284 0.045823 Al\n0.316525 0.501536 0.443118 Al\n0.683475 0.498464 0.556882 Al\n0.102668 0.835896 0.182042 Al\n0.897332 0.164104 0.817958 Al\n0.308207 0.369982 0.816563 Al\n0.691793 0.630018 0.183437 Al\n0.102803 0.957317 0.817078 Al\n0.897197 0.042683 0.182922 Al\n0.387026 0.507575 0.637366 Pt\n0.612974 0.492425 0.362634 Pt\n0.171771 0.829174 0.999970 Pt\n0.828229 0.170826 0.000030 Pt\n0.295499 0.832868 0.362907 Pt\n0.704501 0.167132 0.637093 Pt\n0.045818 0.825613 0.635484 Pt\n0.954182 0.174387 0.364516 Pt\n0.500000 0.500000 0.000000 Pt\n",
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"formula_full": "Yb4 Al24 Pt9",
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"spacegroup": 2
},
{
"id": "mp-1184444",
"created_at": "2022-09-04T14:48:13.603831Z",
"structure_string": "Fe2 Cu6\n1.0\n2.584442 -4.476385 0.000000\n2.584442 4.476385 0.000000\n0.000000 0.000000 4.159900\nFe Cu\n2 6\ndirect\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.166776 0.333551 0.250000 Cu\n0.666449 0.833224 0.250000 Cu\n0.166776 0.833224 0.250000 Cu\n0.833224 0.666449 0.750000 Cu\n0.333551 0.166776 0.750000 Cu\n0.833224 0.166776 0.750000 Cu\n",
"nsites": 8,
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"elements": [
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"density": 8.504699164856119,
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"volume": 96.25141179457397,
"volume_molar": 7.245494377195609,
"formula_full": "Fe2 Cu6",
"formula_reduced": "FeCu3",
"formula_anonymous": "AB3",
"energy": -40.08527604,
"energy_per_atom": -5.010659505,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:37.399000Z",
"spacegroup": 194
},
{
"id": "mp-15734",
"created_at": "2022-09-04T14:48:13.568669Z",
"structure_string": "K4 Mn16 P12 O48\n1.0\n6.449438 0.000000 0.000000\n0.000000 10.029314 0.000000\n0.000000 0.000000 16.889587\nK Mn P O\n4 16 12 48\ndirect\n0.500000 0.788170 0.035527 K\n0.000000 0.711830 0.535527 K\n0.000000 0.288170 0.464473 K\n0.500000 0.211830 0.964473 K\n0.252340 0.247281 0.201357 Mn\n0.752340 0.252719 0.701357 Mn\n0.747660 0.247281 0.201357 Mn\n0.747660 0.752719 0.798643 Mn\n0.500000 0.476765 0.361162 Mn\n0.500000 0.523235 0.638838 Mn\n0.000000 0.976765 0.138838 Mn\n0.000000 0.023235 0.861162 Mn\n0.500000 0.040497 0.403982 Mn\n0.500000 0.959503 0.596018 Mn\n0.000000 0.540497 0.096018 Mn\n0.000000 0.459503 0.903982 Mn\n0.252340 0.752719 0.798643 Mn\n0.247660 0.747281 0.298643 Mn\n0.247660 0.252719 0.701357 Mn\n0.752340 0.747281 0.298643 Mn\n0.500000 0.715982 0.463906 P\n0.500000 0.284018 0.536094 P\n0.000000 0.215982 0.036094 P\n0.000000 0.784018 0.963906 P\n0.000000 0.458131 0.285686 P\n0.000000 0.541869 0.714314 P\n0.500000 0.958131 0.214314 P\n0.500000 0.459136 0.831530 P\n0.500000 0.041869 0.785686 P\n0.000000 0.959136 0.668470 P\n0.500000 0.540864 0.168470 P\n0.000000 0.040864 0.331530 P\n0.500000 0.869524 0.478005 O\n0.500000 0.130476 0.521995 O\n0.000000 0.369524 0.021995 O\n0.000000 0.630476 0.978005 O\n0.801878 0.591814 0.673131 O\n0.801878 0.408186 0.326869 O\n0.698122 0.091814 0.826869 O\n0.698122 0.908186 0.173131 O\n0.198122 0.408186 0.326869 O\n0.198122 0.591814 0.673131 O\n0.301878 0.908186 0.173131 O\n0.301878 0.091814 0.826869 O\n0.306682 0.327392 0.586104 O\n0.306682 0.672608 0.413896 O\n0.193318 0.827392 0.913896 O\n0.193318 0.172608 0.086104 O\n0.693318 0.672608 0.413896 O\n0.693318 0.327392 0.586104 O\n0.806682 0.172608 0.086104 O\n0.195372 0.916664 0.623373 O\n0.806682 0.827392 0.913896 O\n0.500000 0.648138 0.544835 O\n0.000000 0.851862 0.044835 O\n0.000000 0.148138 0.955165 O\n0.000000 0.112077 0.246500 O\n0.000000 0.887923 0.753500 O\n0.500000 0.612077 0.253500 O\n0.500000 0.387923 0.746500 O\n0.500000 0.893261 0.300481 O\n0.500000 0.106739 0.699519 O\n0.000000 0.393261 0.199519 O\n0.000000 0.606739 0.800481 O\n0.500000 0.613898 0.815623 O\n0.500000 0.386102 0.184377 O\n0.000000 0.113898 0.684377 O\n0.000000 0.886102 0.315623 O\n0.500000 0.886780 0.775314 O\n0.500000 0.113220 0.224686 O\n0.000000 0.386780 0.724686 O\n0.000000 0.613220 0.275314 O\n0.695372 0.416664 0.876627 O\n0.695372 0.583336 0.123373 O\n0.804628 0.916664 0.623373 O\n0.804628 0.083336 0.376627 O\n0.304628 0.583336 0.123373 O\n0.304628 0.416664 0.876627 O\n0.195372 0.083336 0.376627 O\n0.500000 0.351862 0.455165 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "K-Mn-O-P",
"density": 3.3060381585651335,
"density_atomic": 0.07322811525637624,
"volume": 1092.4765675030003,
"volume_molar": 8.223809583130885,
"formula_full": "K4 Mn16 P12 O48",
"formula_reduced": "KMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -658.64418222,
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"updated_at": "2021-11-28T01:38:33.928000Z",
"spacegroup": 58
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{
"id": "mp-1233338",
"created_at": "2022-09-04T14:48:13.605058Z",
"structure_string": "K12 Mg1 Pb4 O10\n1.0\n6.381882 0.038384 0.690324\n0.207665 8.350328 1.183920\n0.062724 -0.458198 12.344745\nK Mg Pb O\n12 1 4 10\ndirect\n0.403848 0.613961 0.360454 K\n0.514850 0.462416 0.620608 K\n0.909019 0.451092 0.369070 K\n0.996683 0.594843 0.625159 K\n0.318805 0.927286 0.116234 K\n0.757472 0.946759 0.886616 K\n0.339322 0.467857 0.078268 K\n0.784331 0.535973 0.899664 K\n0.772655 0.698571 0.140468 K\n0.124276 0.233181 0.900638 K\n0.385340 0.169238 0.361536 K\n0.590112 0.947214 0.610077 K\n0.566211 0.273254 0.828759 Mg\n0.893430 0.881768 0.361815 Pb\n0.104536 0.177513 0.640616 Pb\n0.771482 0.190012 0.137792 Pb\n0.327327 0.728617 0.845769 Pb\n0.640175 0.970244 0.241616 O\n0.392655 0.163131 0.734159 O\n0.590763 0.195892 0.990353 O\n0.516225 0.734922 0.987090 O\n0.717686 0.700836 0.473077 O\n0.203094 0.372795 0.515352 O\n0.605304 0.376183 0.228088 O\n0.384898 0.465476 0.847504 O\n0.073762 0.716491 0.261705 O\n0.857404 0.312810 0.750011 O\n",
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],
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"density_atomic": 0.0408595264624965,
"volume": 660.8006097374216,
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"formula_full": "K12 Mg1 Pb4 O10",
"formula_reduced": "K12Mg(Pb2O5)2",
"formula_anonymous": "AB4C10D12",
"energy": -118.21958455,
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"spacegroup": 1
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{
"id": "mp-38117",
"created_at": "2022-09-04T14:48:13.621149Z",
"structure_string": "Ba1 Ga2 Te4\n1.0\n-4.321505 4.321505 3.402963\n4.321505 -4.321505 3.402963\n4.321505 4.321505 -3.402963\nBa Ga Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.918738 0.081262 0.500000 Te\n0.081262 0.581262 0.162525 Te\n0.418738 0.918738 0.837475 Te\n0.581262 0.418738 0.500000 Te\n",
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"volume": 254.2068552299115,
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"formula_full": "Ba1 Ga2 Te4",
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"spacegroup": 97
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{
"id": "mp-862669",
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"structure_string": "Be1 Fe2 Si1\n1.0\n0.000000 2.700973 2.700973\n2.700973 0.000000 2.700973\n2.700973 2.700973 0.000000\nBe Fe Si\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Be\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Si\n",
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{
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"structure_string": "Mg2 V4 O10\n1.0\n3.430803 0.000000 0.000000\n0.000000 4.901301 0.000000\n0.000000 0.000000 11.601949\nMg V O\n2 4 10\ndirect\n0.500000 0.676020 0.000000 Mg\n0.000000 0.323980 0.500000 Mg\n0.000000 0.106764 0.849483 V\n0.500000 0.893236 0.650517 V\n0.500000 0.893236 0.349483 V\n0.000000 0.106764 0.150517 V\n0.500000 0.074644 0.500000 O\n0.000000 0.925356 0.000000 O\n0.500000 0.933621 0.824941 O\n0.000000 0.066379 0.675059 O\n0.500000 0.933621 0.175059 O\n0.000000 0.066379 0.324941 O\n0.000000 0.440019 0.115078 O\n0.500000 0.559981 0.384922 O\n0.500000 0.559981 0.615078 O\n0.000000 0.440019 0.884922 O\n",
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{
"id": "mp-1208409",
"created_at": "2022-09-04T14:48:13.767001Z",
"structure_string": "Ta6 Co2 S12\n1.0\n2.884228 -4.995630 0.000000\n2.884228 4.995630 0.000000\n0.000000 0.000000 11.847298\nTa Co S\n6 2 12\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.333333 0.666667 0.502021 Ta\n0.666667 0.333333 0.002021 Ta\n0.666667 0.333333 0.497979 Ta\n0.333333 0.666667 0.997979 Ta\n0.333333 0.666667 0.250000 Co\n0.666667 0.333333 0.750000 Co\n0.332009 0.998847 0.131977 S\n0.001153 0.333162 0.131977 S\n0.667991 0.001153 0.631977 S\n0.998847 0.332009 0.868023 S\n0.666838 0.667991 0.131977 S\n0.998847 0.666838 0.631977 S\n0.333162 0.001153 0.868023 S\n0.001153 0.667991 0.368023 S\n0.333162 0.332009 0.631977 S\n0.666838 0.998847 0.368023 S\n0.667991 0.666838 0.868023 S\n0.332009 0.333162 0.368023 S\n",
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{
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"elements": [
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},
{
"id": "mp-645291",
"created_at": "2022-09-04T14:48:13.854725Z",
"structure_string": "As6 Pb10 Cl2 O24\n1.0\n5.231461 -9.061157 0.000000\n5.231461 9.061157 0.000000\n0.000000 0.000000 7.481900\nAs Pb Cl O\n6 10 2 24\ndirect\n0.380415 0.974929 0.750000 As\n0.594514 0.619585 0.750000 As\n0.974929 0.594514 0.250000 As\n0.025071 0.405486 0.750000 As\n0.405486 0.380415 0.250000 As\n0.619585 0.025071 0.250000 As\n0.253405 0.010373 0.250000 Pb\n0.666667 0.333333 0.503701 Pb\n0.243032 0.253405 0.750000 Pb\n0.756968 0.746595 0.250000 Pb\n0.333333 0.666667 0.496299 Pb\n0.989627 0.243032 0.250000 Pb\n0.666667 0.333333 0.996299 Pb\n0.010373 0.756968 0.750000 Pb\n0.333333 0.666667 0.003701 Pb\n0.746595 0.989627 0.750000 Pb\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.908670 0.643796 0.066940 O\n0.264874 0.908670 0.933060 O\n0.643796 0.735126 0.933060 O\n0.506991 0.835527 0.250000 O\n0.328537 0.493009 0.250000 O\n0.517127 0.115139 0.250000 O\n0.264874 0.908670 0.566940 O\n0.356204 0.264874 0.433060 O\n0.908670 0.643796 0.433060 O\n0.091330 0.356204 0.933060 O\n0.115139 0.598011 0.750000 O\n0.598011 0.482873 0.250000 O\n0.884861 0.401989 0.250000 O\n0.671463 0.506991 0.750000 O\n0.835527 0.328537 0.750000 O\n0.401989 0.517127 0.750000 O\n0.164473 0.671463 0.250000 O\n0.643796 0.735126 0.566940 O\n0.091330 0.356204 0.566940 O\n0.735126 0.091330 0.066940 O\n0.735126 0.091330 0.433060 O\n0.482873 0.884861 0.750000 O\n0.356204 0.264874 0.066940 O\n0.493009 0.164473 0.750000 O\n",
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{
"id": "mp-1174763",
"created_at": "2022-09-04T14:48:13.614796Z",
"structure_string": "Li5 Mn3 O8\n1.0\n2.918150 0.000000 0.000000\n-0.201918 -5.952368 0.000000\n-0.099837 0.000347 -8.251572\nLi Mn O\n5 3 8\ndirect\n0.999616 0.743144 0.267489 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000384 0.256856 0.732511 Li\n0.500000 0.500000 0.500000 Li\n0.995700 0.256753 0.263015 Mn\n0.004300 0.743247 0.736985 Mn\n0.500000 0.000000 0.000000 Mn\n0.481363 0.028246 0.246845 O\n0.003048 0.249021 0.481377 O\n0.037174 0.763246 0.990227 O\n0.490849 0.528219 0.750989 O\n0.509151 0.471781 0.249011 O\n0.996952 0.750979 0.518623 O\n0.962826 0.236754 0.009773 O\n0.518637 0.971754 0.753155 O\n",
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"formula_full": "Li5 Mn3 O8",
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},
{
"id": "mp-1273561",
"created_at": "2022-09-04T14:48:13.621837Z",
"structure_string": "Li4 Ti4 Mn6 O20\n1.0\n4.227662 5.128226 -0.132343\n-6.043186 4.837517 -0.525199\n-1.283568 -3.144938 7.529855\nLi Ti Mn O\n4 4 6 20\ndirect\n0.570603 0.355040 0.390067 Li\n0.084634 0.832834 0.416566 Li\n0.429332 0.645111 0.609857 Li\n0.915326 0.167294 0.583468 Li\n0.414466 0.272395 0.687796 Ti\n0.910760 0.782722 0.673309 Ti\n0.585507 0.727639 0.312134 Ti\n0.089226 0.217325 0.326640 Ti\n0.744561 0.749866 0.993680 Mn\n0.793244 0.092940 0.905000 Mn\n0.717997 0.407086 0.114655 Mn\n0.255730 0.249986 0.006443 Mn\n0.281806 0.592853 0.885225 Mn\n0.206757 0.907060 0.095046 Mn\n0.062280 0.022422 0.873691 O\n0.543356 0.534428 0.848503 O\n0.937718 0.977535 0.126324 O\n0.456648 0.465527 0.151465 O\n0.548853 0.188063 0.939881 O\n0.034454 0.693077 0.923597 O\n0.451181 0.811916 0.060124 O\n0.965576 0.306889 0.076408 O\n0.198700 0.094018 0.520622 O\n0.675318 0.611826 0.510794 O\n0.801263 0.906038 0.479331 O\n0.324634 0.388243 0.489169 O\n0.332712 0.140369 0.214050 O\n0.820864 0.656342 0.210647 O\n0.667373 0.859542 0.786050 O\n0.179226 0.343565 0.789445 O\n0.684750 0.194653 0.698823 O\n0.151248 0.712842 0.646638 O\n0.315208 0.805312 0.301176 O\n0.848690 0.287239 0.353374 O\n",
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],
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"formula_full": "Li4 Ti4 Mn6 O20",
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}
]
}