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{
"id": "mp-731625",
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"structure_string": "Na6 Zr6 Fe2 P12 O48\n1.0\n8.878718 0.000000 0.000000\n-4.425462 8.123965 0.000000\n-0.019845 -4.858894 14.654243\nNa Zr Fe P O\n6 6 2 12 48\ndirect\n0.965265 0.982728 0.011620 Na\n0.512575 0.028969 0.489840 Na\n0.250368 0.000351 0.249872 Na\n0.746891 0.992104 0.750715 Na\n0.448894 0.185164 0.819570 Na\n0.279629 0.557899 0.634309 Na\n0.080291 0.298633 0.069211 Zr\n0.178071 0.709045 0.175915 Zr\n0.568778 0.286728 0.575748 Zr\n0.322368 0.291039 0.324175 Zr\n0.425095 0.705580 0.426834 Zr\n0.922905 0.703934 0.925617 Zr\n0.681094 0.710871 0.676379 Fe\n0.822937 0.294472 0.828902 Fe\n0.811566 0.792119 0.229091 P\n0.082423 0.499616 0.375051 P\n0.731233 0.209537 0.017943 P\n0.768461 0.786954 0.483639 P\n0.415994 0.498861 0.125086 P\n0.311750 0.782924 0.730586 P\n0.690923 0.209360 0.269331 P\n0.588187 0.500772 0.870536 P\n0.219379 0.200899 0.523784 P\n0.280374 0.801204 0.976172 P\n0.912282 0.503860 0.628161 P\n0.191629 0.219251 0.769663 P\n0.869402 0.404257 0.253905 O\n0.220673 0.791311 0.060596 O\n0.923593 0.984048 0.140883 O\n0.368444 0.631134 0.140698 O\n0.000425 0.801140 0.217569 O\n0.695060 0.789885 0.311401 O\n0.821982 0.346774 0.459042 O\n0.143860 0.653666 0.291003 O\n0.475495 0.018153 0.106658 O\n0.723036 0.593166 0.497154 O\n0.607177 0.790569 0.471684 O\n0.269686 0.370397 0.108065 O\n0.229102 0.629552 0.391911 O\n0.379386 0.405475 0.754768 O\n0.886408 0.200453 0.030965 O\n0.778792 0.405029 0.002949 O\n0.022986 0.980465 0.394598 O\n0.701438 0.777794 0.567876 O\n0.355007 0.345519 0.209120 O\n0.422262 0.978120 0.642949 O\n0.677161 0.651923 0.041016 O\n0.864989 0.637131 0.640378 O\n0.498879 0.790295 0.718421 O\n0.807560 0.211702 0.187358 O\n0.197755 0.787273 0.811606 O\n0.501220 0.200080 0.281639 O\n0.133141 0.370171 0.358682 O\n0.327136 0.349116 0.956522 O\n0.577412 0.017172 0.358313 O\n0.647609 0.653027 0.787462 O\n0.279342 0.211300 0.438940 O\n0.964167 0.011101 0.610338 O\n0.227606 0.602705 0.993307 O\n0.127095 0.814529 0.961819 O\n0.631951 0.596252 0.245574 O\n0.765950 0.369650 0.611613 O\n0.734091 0.629536 0.888494 O\n0.380719 0.196971 0.534204 O\n0.273394 0.401294 0.506177 O\n0.535096 0.996234 0.887811 O\n0.848624 0.349004 0.713506 O\n0.176388 0.649619 0.545917 O\n0.302483 0.215773 0.687977 O\n0.011674 0.221114 0.777274 O\n0.629902 0.362099 0.858815 O\n0.078918 0.021403 0.857044 O\n0.782011 0.210322 0.936488 O\n0.127239 0.590036 0.746170 O\n",
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{
"id": "mp-24071",
"created_at": "2022-09-04T14:48:16.320052Z",
"structure_string": "Mn2 H12 S8 O32\n1.0\n15.473892 0.000000 0.000000\n0.000000 5.277104 0.000000\n0.000000 2.019716 8.135681\nMn H S O\n2 12 8 32\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.732401 0.824506 0.297987 H\n0.232401 0.175494 0.202013 H\n0.267599 0.175494 0.702013 H\n0.767599 0.824506 0.797987 H\n0.737329 0.430928 0.159871 H\n0.237329 0.569072 0.340129 H\n0.262671 0.569072 0.840129 H\n0.762671 0.430928 0.659871 H\n0.023222 0.717099 0.611498 H\n0.523222 0.282901 0.888502 H\n0.976778 0.282901 0.388502 H\n0.476778 0.717099 0.111498 H\n0.831939 0.126323 0.249265 S\n0.331939 0.873677 0.250735 S\n0.168061 0.873677 0.750735 S\n0.668061 0.126323 0.749265 S\n0.913941 0.578930 0.766219 S\n0.413941 0.421070 0.733781 S\n0.086059 0.421070 0.233781 S\n0.586059 0.578930 0.266219 S\n0.179502 0.379073 0.272706 O\n0.820498 0.620927 0.727294 O\n0.559510 0.712042 0.392101 O\n0.059510 0.287958 0.107899 O\n0.440490 0.287958 0.607899 O\n0.940490 0.712042 0.892101 O\n0.563676 0.301459 0.307163 O\n0.063676 0.698541 0.192837 O\n0.436324 0.698541 0.692837 O\n0.320498 0.379073 0.772706 O\n0.541893 0.712908 0.099060 O\n0.041893 0.287092 0.400940 O\n0.458107 0.287092 0.900940 O\n0.958107 0.712908 0.599060 O\n0.613367 0.979717 0.663281 O\n0.113367 0.020283 0.836719 O\n0.386633 0.020283 0.336719 O\n0.886633 0.979717 0.163281 O\n0.626824 0.268161 0.855950 O\n0.126824 0.731839 0.644050 O\n0.373176 0.731839 0.144050 O\n0.873176 0.268161 0.355950 O\n0.721209 0.313238 0.613680 O\n0.221209 0.686762 0.886320 O\n0.278791 0.686762 0.386320 O\n0.778791 0.313238 0.113680 O\n0.733997 0.941851 0.857906 O\n0.233997 0.058149 0.642094 O\n0.266003 0.058149 0.142094 O\n0.766003 0.941851 0.357906 O\n0.936324 0.301459 0.807163 O\n0.679502 0.620927 0.227294 O\n",
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"formula_full": "Mn2 H12 S8 O32",
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{
"id": "mp-29832",
"created_at": "2022-09-04T14:43:18.722553Z",
"structure_string": "Sm20 Se38\n1.0\n9.240026 0.000000 0.000000\n0.000000 9.240026 0.000000\n0.000000 0.000000 16.894146\nSm Se\n20 38\ndirect\n0.303036 0.602883 0.143617 Sm\n0.897117 0.803036 0.643617 Sm\n0.102883 0.196964 0.643617 Sm\n0.696964 0.397117 0.143617 Sm\n0.196964 0.897117 0.356383 Sm\n0.602883 0.696964 0.856383 Sm\n0.397117 0.303036 0.856383 Sm\n0.803036 0.102883 0.356383 Sm\n0.292950 0.597550 0.630452 Sm\n0.902450 0.792950 0.130452 Sm\n0.097550 0.207050 0.130452 Sm\n0.707050 0.402450 0.630452 Sm\n0.207050 0.902450 0.869548 Sm\n0.597550 0.707050 0.369548 Sm\n0.402450 0.292950 0.369548 Sm\n0.792950 0.097550 0.869548 Sm\n0.000000 0.500000 0.867033 Sm\n0.000000 0.500000 0.367033 Sm\n0.500000 0.000000 0.632967 Sm\n0.500000 0.000000 0.132967 Sm\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n0.923265 0.279496 0.499957 Se\n0.220504 0.423265 0.999957 Se\n0.779496 0.576735 0.999957 Se\n0.076735 0.720504 0.499957 Se\n0.576735 0.220504 0.000043 Se\n0.279496 0.076735 0.500043 Se\n0.720504 0.923265 0.500043 Se\n0.423265 0.779496 0.000043 Se\n0.402392 0.298889 0.679565 Se\n0.201111 0.902392 0.179565 Se\n0.798889 0.097608 0.179565 Se\n0.597608 0.701111 0.679565 Se\n0.097608 0.201111 0.820435 Se\n0.298889 0.597608 0.320435 Se\n0.701111 0.402392 0.320435 Se\n0.902392 0.798889 0.820435 Se\n0.399507 0.302642 0.187147 Se\n0.197358 0.899507 0.687147 Se\n0.870420 0.313215 0.000657 Se\n0.186785 0.370420 0.500657 Se\n0.813215 0.629580 0.500657 Se\n0.129580 0.686785 0.000657 Se\n0.629580 0.186785 0.499343 Se\n0.313215 0.129580 0.999343 Se\n0.686785 0.870420 0.999343 Se\n0.370420 0.813215 0.499343 Se\n0.500000 0.000000 0.814000 Se\n0.500000 0.000000 0.314000 Se\n0.000000 0.500000 0.686000 Se\n0.000000 0.500000 0.186000 Se\n0.899507 0.802642 0.312853 Se\n0.697358 0.399507 0.812853 Se\n0.302642 0.600493 0.812853 Se\n0.100493 0.197358 0.312853 Se\n0.600493 0.697358 0.187147 Se\n0.802642 0.100493 0.687147 Se\n",
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{
"id": "mp-760133",
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"structure_string": "Li24 Ag12 F40\n1.0\n5.562339 0.000000 0.000000\n0.000000 9.203921 0.000000\n0.000000 0.000000 19.813483\nLi Ag F\n24 12 40\ndirect\n0.236130 0.723540 0.017494 Li\n0.376630 0.987139 0.044728 Li\n0.827533 0.544600 0.105361 Li\n0.368013 0.730308 0.147072 Li\n0.755445 0.273138 0.202300 Li\n0.187480 0.420287 0.234074 Li\n0.687480 0.920287 0.265926 Li\n0.255445 0.773138 0.297700 Li\n0.868013 0.230308 0.352928 Li\n0.327533 0.044600 0.394639 Li\n0.876630 0.487139 0.455272 Li\n0.736130 0.223540 0.482506 Li\n0.236130 0.776460 0.517494 Li\n0.376630 0.512861 0.544728 Li\n0.827533 0.955400 0.605361 Li\n0.368013 0.769692 0.647072 Li\n0.755445 0.226862 0.702300 Li\n0.187480 0.079713 0.734074 Li\n0.687480 0.579713 0.765926 Li\n0.255445 0.726862 0.797700 Li\n0.868013 0.269692 0.852928 Li\n0.327533 0.455400 0.894639 Li\n0.876630 0.012861 0.955272 Li\n0.736130 0.276460 0.982506 Li\n0.320945 0.400678 0.079598 Ag\n0.855134 0.924579 0.103375 Ag\n0.199328 0.082669 0.225864 Ag\n0.699328 0.582669 0.274136 Ag\n0.355134 0.424579 0.396625 Ag\n0.820945 0.900678 0.420402 Ag\n0.320945 0.099322 0.579598 Ag\n0.855134 0.575421 0.603375 Ag\n0.199328 0.417331 0.725864 Ag\n0.699328 0.917331 0.774136 Ag\n0.355134 0.075421 0.896625 Ag\n0.820945 0.599322 0.920402 Ag\n0.640837 0.092336 0.015084 F\n0.673213 0.447288 0.030898 F\n0.517372 0.800989 0.066036 F\n0.067763 0.693409 0.101162 F\n0.199572 0.065707 0.115352 F\n0.006085 0.390776 0.148079 F\n0.570414 0.566730 0.168100 F\n0.789934 0.066048 0.203810 F\n0.410880 0.851276 0.220147 F\n0.430267 0.283093 0.226713 F\n0.930267 0.783093 0.273287 F\n0.910880 0.351276 0.279853 F\n0.289934 0.566048 0.296190 F\n0.070414 0.066730 0.331900 F\n0.506085 0.890776 0.351921 F\n0.699572 0.565707 0.384648 F\n0.567763 0.193409 0.398838 F\n0.017372 0.300989 0.433964 F\n0.173213 0.947288 0.469102 F\n0.140837 0.592336 0.484916 F\n0.640837 0.407664 0.515084 F\n0.673213 0.052712 0.530898 F\n0.517372 0.699011 0.566036 F\n0.067763 0.806591 0.601162 F\n0.199572 0.434293 0.615352 F\n0.006085 0.109224 0.648079 F\n0.570414 0.933270 0.668100 F\n0.789934 0.433952 0.703810 F\n0.410880 0.648724 0.720147 F\n0.430267 0.216907 0.726713 F\n0.930267 0.716907 0.773287 F\n0.910880 0.148724 0.779853 F\n0.289934 0.933952 0.796190 F\n0.070414 0.433270 0.831900 F\n0.506085 0.609224 0.851921 F\n0.699572 0.934293 0.884648 F\n0.567763 0.306591 0.898838 F\n0.017372 0.199011 0.933964 F\n0.173213 0.552712 0.969102 F\n0.140837 0.907664 0.984916 F\n",
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{
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"id": "mp-1272719",
"created_at": "2022-09-04T14:42:00.018772Z",
"structure_string": "Sr8 Ta4 Mn4 O24\n1.0\n7.874183 0.000142 0.000048\n0.000048 0.000136 7.874114\n3.936990 -8.383177 3.936963\nSr Ta Mn O\n8 4 4 24\ndirect\n0.125027 0.124959 0.249992 Sr\n0.874905 0.374983 0.750008 Sr\n0.375083 0.875021 0.750008 Sr\n0.624957 0.625106 0.249985 Sr\n0.375073 0.375019 0.749996 Sr\n0.125049 0.625087 0.249997 Sr\n0.624965 0.124946 0.249979 Sr\n0.874890 0.875027 0.750020 Sr\n0.499915 0.499862 0.000252 Ta\n0.249714 0.749552 0.500675 Ta\n0.750416 0.250299 0.499285 Ta\n0.000059 0.000052 0.999791 Ta\n0.249958 0.249792 0.500209 Mn\n0.000084 0.500016 0.999892 Mn\n0.499968 0.000042 0.999944 Mn\n0.750024 0.749977 0.499989 Mn\n0.249550 0.496323 0.500919 O\n0.000162 0.747065 0.999677 O\n0.499870 0.246680 0.000238 O\n0.750395 0.997193 0.499185 O\n0.118436 0.118448 0.763102 O\n0.868622 0.368677 0.262657 O\n0.367947 0.868009 0.264023 O\n0.618172 0.618221 0.763576 O\n0.003621 0.250412 0.499111 O\n0.752944 0.499876 0.000323 O\n0.253327 0.000188 0.999733 O\n0.502817 0.749604 0.500826 O\n0.249550 0.002608 0.500902 O\n0.000161 0.253258 0.999665 O\n0.499875 0.753165 0.000221 O\n0.750387 0.503561 0.499179 O\n0.381544 0.381591 0.236897 O\n0.131325 0.631384 0.737337 O\n0.632003 0.132064 0.735978 O\n0.881813 0.881833 0.236416 O\n0.497312 0.250414 0.499125 O\n0.246742 0.499876 0.000332 O\n0.746887 0.000187 0.999737 O\n0.996450 0.749621 0.500817 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sr-Ta",
"density": 6.4803547412919915,
"density_atomic": 0.07695501956116835,
"volume": 519.7841573960703,
"volume_molar": 7.825533401642826,
"formula_full": "Sr8 Ta4 Mn4 O24",
"formula_reduced": "Sr2TaMnO6",
"formula_anonymous": "ABC2D6",
"energy": -340.4979898,
"energy_per_atom": -8.512449745000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.3379898,
"band_gap": 0.7905999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.660000Z",
"spacegroup": 139
}
]
}