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{
"id": "mp-1110830",
"created_at": "2022-09-04T14:39:36.158425Z",
"structure_string": "K2 Na1 Pr1 F6\n1.0\n0.000000 4.565410 4.565410\n4.565410 0.000000 4.565410\n4.565410 4.565410 0.000000\nK Na Pr F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.749296 0.250704 0.250704 F\n0.250704 0.250704 0.749296 F\n0.250704 0.749296 0.749296 F\n0.250704 0.749296 0.250704 F\n0.749296 0.250704 0.749296 F\n0.749296 0.749296 0.250704 F\n",
"nsites": 10,
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"elements": [
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"Pr",
"F"
],
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"density": 3.1069390897963234,
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"volume": 190.31339334789683,
"volume_molar": 11.460940432542825,
"formula_full": "K2 Na1 Pr1 F6",
"formula_reduced": "K2NaPrF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "mp-1208478",
"created_at": "2022-09-04T14:39:06.322223Z",
"structure_string": "Tb16 Mg4 Rh4\n1.0\n0.000000 6.883996 6.883996\n6.883996 0.000000 6.883996\n6.883996 6.883996 0.000000\nTb Mg Rh\n16 4 4\ndirect\n0.348062 0.348062 0.348062 Tb\n0.348062 0.348062 0.955814 Tb\n0.348062 0.955814 0.348062 Tb\n0.955814 0.348062 0.348062 Tb\n0.813059 0.186941 0.186941 Tb\n0.186941 0.813059 0.813059 Tb\n0.186941 0.813059 0.186941 Tb\n0.813059 0.186941 0.813059 Tb\n0.186941 0.186941 0.813059 Tb\n0.813059 0.813059 0.186941 Tb\n0.935346 0.564654 0.564654 Tb\n0.564654 0.935346 0.935346 Tb\n0.564654 0.935346 0.564654 Tb\n0.935346 0.564654 0.935346 Tb\n0.564654 0.564654 0.935346 Tb\n0.935346 0.935346 0.564654 Tb\n0.579578 0.579578 0.579578 Mg\n0.579578 0.579578 0.261267 Mg\n0.579578 0.261267 0.579578 Mg\n0.261267 0.579578 0.579578 Mg\n0.142398 0.142398 0.142398 Rh\n0.142398 0.142398 0.572805 Rh\n0.142398 0.572805 0.142398 Rh\n0.572805 0.142398 0.142398 Rh\n",
"nsites": 24,
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"elements": [
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"Mg",
"Rh"
],
"chemical_system": "Mg-Rh-Tb",
"density": 7.766612802679243,
"density_atomic": 0.036784039317501106,
"volume": 652.4568928617168,
"volume_molar": 16.371613536022906,
"formula_full": "Tb16 Mg4 Rh4",
"formula_reduced": "Tb4MgRh",
"formula_anonymous": "ABC4",
"energy": -119.40547034,
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"updated_at": "2021-11-28T01:34:23.910000Z",
"spacegroup": 216
},
{
"id": "mp-1103058",
"created_at": "2022-09-04T14:39:31.418188Z",
"structure_string": "Rb8 As1 O3\n1.0\n7.316488 0.000000 0.000000\n0.000000 7.316488 0.000000\n0.000000 0.000000 7.316488\nRb As O\n8 1 3\ndirect\n0.263815 0.263815 0.263815 Rb\n0.736185 0.736185 0.263815 Rb\n0.736185 0.263815 0.736185 Rb\n0.263815 0.736185 0.736185 Rb\n0.263815 0.263815 0.736185 Rb\n0.736185 0.736185 0.736185 Rb\n0.736185 0.263815 0.263815 Rb\n0.263815 0.736185 0.263815 Rb\n0.000000 0.000000 0.000000 As\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"As",
"O"
],
"chemical_system": "As-O-Rb",
"density": 3.4200527932681606,
"density_atomic": 0.03063890585398884,
"volume": 391.6588946480847,
"volume_molar": 19.65520827897314,
"formula_full": "Rb8 As1 O3",
"formula_reduced": "Rb8AsO3",
"formula_anonymous": "AB3C8",
"energy": -37.01284924,
"energy_per_atom": -3.0844041033333336,
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"energy_uncorrected": -34.95184924,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.912000Z",
"spacegroup": 221
},
{
"id": "mp-1076496",
"created_at": "2022-09-04T14:39:29.127489Z",
"structure_string": "Sr16 Ca16 Mn32 O80\n1.0\n-0.001644 -0.012131 11.042109\n11.166806 0.000284 -0.001684\n-5.581989 15.734863 -5.537130\nSr Ca Mn O\n16 16 32 80\ndirect\n0.308830 0.559834 0.611231 Sr\n0.807545 0.056659 0.608721 Sr\n0.810655 0.558645 0.611191 Sr\n0.195831 0.439001 0.386318 Sr\n0.201014 0.442586 0.894069 Sr\n0.696353 0.439413 0.386208 Sr\n0.697643 0.937564 0.385912 Sr\n0.702146 0.941137 0.893869 Sr\n0.060982 0.299856 0.610579 Sr\n0.060027 0.802286 0.609811 Sr\n0.559114 0.301147 0.610826 Sr\n0.559209 0.801757 0.609687 Sr\n0.445845 0.197095 0.386356 Sr\n0.451413 0.201714 0.892217 Sr\n0.947119 0.196242 0.386322 Sr\n0.950340 0.201899 0.893448 Sr\n0.305222 0.063584 0.104490 Ca\n0.306953 0.058984 0.603990 Ca\n0.305438 0.564030 0.105787 Ca\n0.803787 0.063553 0.104064 Ca\n0.807036 0.563035 0.106189 Ca\n0.201711 0.936146 0.391944 Ca\n0.204385 0.938727 0.899570 Ca\n0.703349 0.439605 0.900074 Ca\n0.053992 0.291132 0.104971 Ca\n0.055945 0.791762 0.104816 Ca\n0.552863 0.290721 0.103476 Ca\n0.555422 0.790925 0.102925 Ca\n0.448114 0.704206 0.392004 Ca\n0.451453 0.709487 0.898324 Ca\n0.950190 0.704742 0.392027 Ca\n0.953958 0.710257 0.899578 Ca\n0.009710 0.000623 0.003731 Mn\n0.004700 0.997972 0.497343 Mn\n0.007175 0.502584 0.003307 Mn\n0.002278 0.499667 0.497615 Mn\n0.507946 0.000805 0.002822 Mn\n0.502192 0.998608 0.497441 Mn\n0.508422 0.502259 0.002997 Mn\n0.501904 0.499004 0.497227 Mn\n0.258140 0.252125 0.003659 Mn\n0.253422 0.247996 0.498557 Mn\n0.258343 0.752302 0.003008 Mn\n0.252600 0.748979 0.496929 Mn\n0.758301 0.253972 0.004665 Mn\n0.752898 0.249126 0.498356 Mn\n0.758447 0.749559 0.001719 Mn\n0.752575 0.746973 0.496283 Mn\n0.104769 0.085391 0.243558 Mn\n0.118442 0.093181 0.755645 Mn\n0.105254 0.598373 0.244872 Mn\n0.114734 0.604173 0.756622 Mn\n0.603262 0.085512 0.241478 Mn\n0.608766 0.099842 0.751852 Mn\n0.603672 0.592177 0.243188 Mn\n0.612891 0.596476 0.759095 Mn\n0.353285 0.408341 0.243420 Mn\n0.368286 0.408191 0.756185 Mn\n0.350709 0.897677 0.244067 Mn\n0.359790 0.904977 0.753872 Mn\n0.854585 0.409114 0.244387 Mn\n0.860180 0.415120 0.759585 Mn\n0.858779 0.896190 0.241659 Mn\n0.867938 0.903178 0.754226 Mn\n0.128404 0.118350 0.493831 O\n0.129963 0.121184 0.994902 O\n0.120884 0.623695 0.489438 O\n0.124955 0.626102 0.993229 O\n0.624920 0.122266 0.494343 O\n0.629190 0.125920 0.997942 O\n0.621959 0.622987 0.491592 O\n0.626787 0.621407 0.990617 O\n0.137518 0.382900 0.017227 O\n0.129205 0.375509 0.502709 O\n0.138381 0.880136 0.013092 O\n0.130959 0.876094 0.499035 O\n0.639401 0.384563 0.016694 O\n0.628421 0.375471 0.500846 O\n0.636454 0.877990 0.013460 O\n0.625267 0.871063 0.497472 O\n0.371431 0.116168 0.491744 O\n0.375211 0.117814 0.993379 O\n0.375775 0.623968 0.492730 O\n0.380115 0.624476 0.993955 O\n0.877562 0.121598 0.496666 O\n0.879672 0.122492 0.997466 O\n0.875251 0.622328 0.491866 O\n0.875554 0.618438 0.989915 O\n0.387665 0.385539 0.015560 O\n0.378510 0.376170 0.501924 O\n0.387776 0.883555 0.014246 O\n0.377877 0.878503 0.502739 O\n0.885341 0.385730 0.014169 O\n0.878407 0.375728 0.501257 O\n0.889909 0.881995 0.015050 O\n0.880503 0.873332 0.498985 O\n0.086867 0.090100 0.133359 O\n0.087071 0.074889 0.640282 O\n0.075175 0.596089 0.131143 O\n0.071766 0.583504 0.638926 O\n0.580055 0.092325 0.131537 O\n0.574598 0.078502 0.635268 O\n0.578228 0.596069 0.131730 O\n0.576364 0.579857 0.643415 O\n0.429678 0.417658 0.356874 O\n0.449008 0.415436 0.873281 O\n0.431982 0.913257 0.358952 O\n0.449042 0.913377 0.870255 O\n0.930821 0.417203 0.357627 O\n0.945637 0.415027 0.872676 O\n0.937492 0.914421 0.357478 O\n0.949546 0.910921 0.871738 O\n0.334259 0.291202 0.133286 O\n0.329631 0.301341 0.639384 O\n0.325311 0.786812 0.131459 O\n0.319459 0.803728 0.638358 O\n0.836271 0.293623 0.134555 O\n0.825860 0.315794 0.644352 O\n0.831481 0.783575 0.129242 O\n0.824205 0.806514 0.636666 O\n0.181091 0.188882 0.357213 O\n0.194502 0.206179 0.870613 O\n0.191253 0.697730 0.359656 O\n0.203190 0.712814 0.872961 O\n0.681661 0.183377 0.356220 O\n0.688522 0.209222 0.870050 O\n0.690078 0.687267 0.357530 O\n0.702830 0.707256 0.872001 O\n0.424608 0.058521 0.238083 O\n0.426757 0.066111 0.745160 O\n0.426262 0.577889 0.246272 O\n0.438695 0.583089 0.762163 O\n0.925999 0.062021 0.236920 O\n0.942768 0.067215 0.752552 O\n0.926615 0.577410 0.247482 O\n0.936909 0.579689 0.763737 O\n0.174002 0.428305 0.237961 O\n0.190407 0.441838 0.753844 O\n0.173689 0.917404 0.245840 O\n0.186966 0.927195 0.762565 O\n0.673012 0.424072 0.236710 O\n0.682906 0.430130 0.762750 O\n0.679346 0.921556 0.237206 O\n0.692619 0.941934 0.754224 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.3504093140404185,
"density_atomic": 0.07424762605323477,
"volume": 1939.4559483525238,
"volume_molar": 8.11088661027652,
"formula_full": "Sr16 Ca16 Mn32 O80",
"formula_reduced": "SrCaMn2O5",
"formula_anonymous": "ABC2D5",
"energy": -1115.2911212,
"energy_per_atom": -7.745077230555555,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:23.915000Z",
"spacegroup": 1
},
{
"id": "mp-1522791",
"created_at": "2022-09-04T14:39:40.344992Z",
"structure_string": "Sr1 Ca1 Mn1 Nb1 O6\n1.0\n0.000000 -4.003515 -4.003515\n4.003515 0.000000 -4.003515\n4.003515 -4.003515 0.000000\nSr Ca Mn Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n0.749124 0.250876 0.250876 O\n0.250876 0.749124 0.749124 O\n0.749124 0.250876 0.749124 O\n0.250876 0.749124 0.250876 O\n0.749124 0.749124 0.250876 O\n0.250876 0.250876 0.749124 O\n",
"nsites": 10,
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"elements": [
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"Mn",
"Nb",
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],
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"density": 4.807274539484412,
"density_atomic": 0.07791940440879587,
"volume": 128.33773661225723,
"volume_molar": 7.728679146988187,
"formula_full": "Sr1 Ca1 Mn1 Nb1 O6",
"formula_reduced": "SrCaMnNbO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:34:23.916000Z",
"spacegroup": 216
},
{
"id": "mp-1236492",
"created_at": "2022-09-04T14:39:43.922349Z",
"structure_string": "Ba2 Li1 Y2 Fe4 O10\n1.0\n3.931572 0.000000 0.000000\n0.000000 8.474305 0.000000\n0.000000 0.000000 8.068363\nBa Li Y Fe O\n2 1 2 4 10\ndirect\n0.000000 0.075203 0.482936 Ba\n0.000000 0.075203 0.017064 Ba\n0.000000 0.874628 0.750000 Li\n0.000000 0.513806 0.006134 Y\n0.000000 0.513806 0.493866 Y\n0.499999 0.742259 0.250000 Fe\n0.499999 0.305450 0.750000 Fe\n0.499999 0.318687 0.250000 Fe\n0.499999 0.694956 0.750000 Fe\n0.499999 0.655985 0.487691 O\n0.499999 0.315688 0.496711 O\n0.499999 0.655985 0.012308 O\n0.499999 0.315688 0.003289 O\n0.000000 0.654545 0.750000 O\n0.000000 0.329663 0.250000 O\n0.000000 0.669576 0.250000 O\n0.000000 0.313269 0.750000 O\n0.499999 0.967880 0.250000 O\n0.499999 0.957722 0.750000 O\n",
"nsites": 19,
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"elements": [
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"volume": 268.8163953917007,
"volume_molar": 8.520264061287563,
"formula_full": "Ba2 Li1 Y2 Fe4 O10",
"formula_reduced": "Ba2LiY2(Fe2O5)2",
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"updated_at": "2021-11-28T01:34:23.917000Z",
"spacegroup": 25
},
{
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