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{
"id": "mp-1216268",
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"structure_string": "Y9 Lu3 Al20 O48\n1.0\n-6.050007 6.045391 -6.040411\n6.050575 -6.045416 -6.041005\n-6.050048 -6.045457 -6.040437\nY Lu Al O\n9 3 20 48\ndirect\n0.125364 0.250010 0.624630 Y\n0.250162 0.625581 0.625059 Y\n0.749347 0.874411 0.875428 Y\n0.624895 0.374956 0.750034 Y\n0.875016 0.125039 0.250069 Y\n0.624884 0.250007 0.125122 Y\n0.875121 0.750000 0.374882 Y\n0.750075 0.375086 0.374884 Y\n0.250027 0.124913 0.125016 Y\n0.375020 0.625248 0.249440 Lu\n0.125302 0.874861 0.750218 Lu\n0.374600 0.749981 0.875259 Lu\n0.499125 0.998375 0.000306 Al\n0.499644 0.500191 0.499275 Al\n0.001316 0.501618 0.999256 Al\n0.000534 0.999809 0.500550 Al\n0.499254 0.500781 0.000568 Al\n0.498658 0.999221 0.501528 Al\n0.001141 0.500552 0.499142 Al\n0.000306 0.999446 0.999416 Al\n0.126483 0.376694 0.249267 Al\n0.374037 0.123300 0.750216 Al\n0.623937 0.750000 0.626068 Al\n0.875141 0.250001 0.874864 Al\n0.250003 0.874664 0.375412 Al\n0.749923 0.625334 0.124666 Al\n0.876137 0.626052 0.749997 Al\n0.623953 0.873946 0.249919 Al\n0.374627 0.249998 0.375376 Al\n0.126369 0.749999 0.123635 Al\n0.749276 0.124265 0.625507 Al\n0.250223 0.375728 0.874996 Al\n0.578303 0.878003 0.099915 O\n0.477923 0.678448 0.400207 O\n0.022086 0.621993 0.799698 O\n0.921345 0.821552 0.700523 O\n0.122325 0.702554 0.976121 O\n0.321326 0.797450 0.080233 O\n0.381719 0.403630 0.416275 O\n0.180095 0.096378 0.521915 O\n0.300021 0.418073 0.680026 O\n0.201945 0.521945 0.882081 O\n0.595977 0.978053 0.820000 O\n0.901892 0.081922 0.618058 O\n0.418059 0.117730 0.901940 O\n0.519371 0.319609 0.598282 O\n0.980320 0.382263 0.199676 O\n0.082127 0.180390 0.300235 O\n0.882455 0.300985 0.019526 O\n0.679485 0.199014 0.918525 O\n0.617694 0.598379 0.581618 O\n0.820001 0.901612 0.480698 O\n0.699856 0.581793 0.320213 O\n0.800568 0.480294 0.117904 O\n0.401801 0.019708 0.179730 O\n0.098005 0.918220 0.381919 O\n0.418141 0.300289 0.179802 O\n0.519907 0.199705 0.382157 O\n0.980313 0.598287 0.319703 O\n0.082003 0.901710 0.117990 O\n0.882391 0.581972 0.598106 O\n0.680028 0.480867 0.901687 O\n0.617446 0.019138 0.300845 O\n0.819929 0.918020 0.199587 O\n0.699260 0.117890 0.480142 O\n0.800648 0.320203 0.581552 O\n0.401962 0.382088 0.918652 O\n0.098261 0.179801 0.019544 O\n0.578545 0.700393 0.821606 O\n0.477992 0.799595 0.621859 O\n0.020053 0.402238 0.679804 O\n0.917965 0.097762 0.882183 O\n0.122255 0.421706 0.399810 O\n0.321544 0.523936 0.098132 O\n0.377927 0.976049 0.702404 O\n0.178482 0.078291 0.799455 O\n0.298068 0.881724 0.521901 O\n0.202171 0.680269 0.415996 O\n0.596378 0.618274 0.083661 O\n0.903733 0.819728 0.978102 O\n",
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"formula_full": "Y9 Lu3 Al20 O48",
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"spacegroup": 5
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{
"id": "mp-680303",
"created_at": "2022-09-04T14:43:22.201730Z",
"structure_string": "Hg40 N40 O60\n1.0\n9.291854 0.000000 0.000000\n0.000000 15.727125 0.000000\n0.000000 0.000000 15.727125\nHg N O\n40 40 60\ndirect\n0.750000 0.565732 0.434268 Hg\n0.000000 0.588958 0.588958 Hg\n0.425224 0.031819 0.605854 Hg\n0.664988 0.676001 0.613345 Hg\n0.835012 0.386655 0.323999 Hg\n0.675224 0.105854 0.468181 Hg\n0.332353 0.259228 0.029421 Hg\n0.589607 0.677770 0.821186 Hg\n0.910393 0.178814 0.322230 Hg\n0.660393 0.177770 0.678814 Hg\n0.089607 0.322230 0.178814 Hg\n0.917647 0.759228 0.470579 Hg\n0.925224 0.968181 0.394146 Hg\n0.414988 0.886655 0.176001 Hg\n0.832353 0.740772 0.970579 Hg\n0.667647 0.029421 0.259228 Hg\n0.085012 0.823999 0.113345 Hg\n0.074776 0.394146 0.968181 Hg\n0.839607 0.321186 0.822230 Hg\n0.175224 0.894146 0.531819 Hg\n0.167647 0.970579 0.740772 Hg\n0.250000 0.088958 0.911042 Hg\n0.914988 0.113345 0.823999 Hg\n0.335012 0.613345 0.676001 Hg\n0.082353 0.470579 0.759228 Hg\n0.582353 0.529421 0.240772 Hg\n0.250000 0.434268 0.565732 Hg\n0.417647 0.240772 0.529421 Hg\n0.574776 0.605854 0.031819 Hg\n0.410393 0.821186 0.677770 Hg\n0.164988 0.323999 0.386655 Hg\n0.824776 0.531819 0.894146 Hg\n0.500000 0.411042 0.411042 Hg\n0.585012 0.176001 0.886655 Hg\n0.160393 0.822230 0.321186 Hg\n0.750000 0.911042 0.088958 Hg\n0.500000 0.065732 0.065732 Hg\n0.000000 0.934268 0.934268 Hg\n0.339607 0.678814 0.177770 Hg\n0.324776 0.468181 0.105854 Hg\n0.500000 0.255085 0.255085 N\n0.750000 0.755085 0.244915 N\n0.170839 0.525325 0.649863 N\n0.250000 0.798535 0.201465 N\n0.794670 0.071511 0.360571 N\n0.433116 0.451768 0.863350 N\n0.183116 0.636650 0.951768 N\n0.455330 0.571511 0.139429 N\n0.000000 0.298535 0.298535 N\n0.544670 0.139429 0.571511 N\n0.649396 0.458057 0.666892 N\n0.920839 0.850137 0.025325 N\n0.579161 0.974675 0.149863 N\n0.850604 0.333108 0.541943 N\n0.399396 0.833108 0.958057 N\n0.294670 0.928489 0.639429 N\n0.000000 0.744915 0.744915 N\n0.899396 0.166892 0.041943 N\n0.816884 0.951768 0.636650 N\n0.350604 0.666892 0.458057 N\n0.566884 0.863350 0.451768 N\n0.100604 0.041943 0.166892 N\n0.829161 0.649863 0.525325 N\n0.683116 0.363350 0.048232 N\n0.149396 0.541943 0.333108 N\n0.420839 0.149863 0.974675 N\n0.316884 0.048232 0.363350 N\n0.044670 0.860571 0.428489 N\n0.329161 0.350137 0.474675 N\n0.933116 0.548232 0.136650 N\n0.079161 0.025325 0.850137 N\n0.500000 0.701465 0.701465 N\n0.066884 0.136650 0.548232 N\n0.750000 0.201465 0.798535 N\n0.670839 0.474675 0.350137 N\n0.705330 0.639429 0.928489 N\n0.955330 0.428489 0.860571 N\n0.250000 0.244915 0.755085 N\n0.205330 0.360571 0.071511 N\n0.600604 0.958057 0.833108 N\n0.332630 0.396957 0.862607 O\n0.917370 0.896957 0.637393 O\n0.850630 0.810616 0.241759 O\n0.872888 0.303009 0.614589 O\n0.622888 0.885411 0.803009 O\n0.417370 0.103043 0.362607 O\n0.195255 0.697016 0.004649 O\n0.750000 0.698762 0.301238 O\n0.695255 0.302984 0.995351 O\n0.582630 0.362607 0.103043 O\n0.945255 0.495351 0.197016 O\n0.082630 0.637393 0.896957 O\n0.021943 0.546737 0.075286 O\n0.122888 0.114589 0.196991 O\n0.149370 0.241759 0.810616 O\n0.250000 0.301238 0.698762 O\n0.600630 0.258241 0.310616 O\n0.425042 0.604083 0.485638 O\n0.054745 0.197016 0.495351 O\n0.324958 0.895917 0.985638 O\n0.899370 0.689384 0.741759 O\n0.445255 0.504649 0.802984 O\n0.100630 0.741759 0.689384 O\n0.521943 0.453263 0.924714 O\n0.175042 0.014362 0.104083 O\n0.746105 0.506670 0.698615 O\n0.496105 0.801385 0.006670 O\n0.167370 0.137393 0.603043 O\n0.925042 0.395917 0.514362 O\n0.304745 0.995351 0.302984 O\n0.074958 0.514362 0.395917 O\n0.000000 0.801238 0.801238 O\n0.996105 0.198615 0.993330 O\n0.127112 0.614589 0.303009 O\n0.824958 0.104083 0.014362 O\n0.478057 0.924714 0.453263 O\n0.832630 0.603043 0.137393 O\n0.753895 0.301385 0.493330 O\n0.728057 0.953263 0.575286 O\n0.771943 0.424714 0.046737 O\n0.372888 0.696991 0.385411 O\n0.978057 0.075286 0.546737 O\n0.003895 0.993330 0.198615 O\n0.253895 0.698615 0.506670 O\n0.649370 0.758241 0.189384 O\n0.399370 0.310616 0.258241 O\n0.377112 0.803009 0.885411 O\n0.246105 0.493330 0.301385 O\n0.271943 0.575286 0.953263 O\n0.500000 0.198762 0.198762 O\n0.228057 0.046737 0.424714 O\n0.627112 0.385411 0.696991 O\n0.554745 0.802984 0.504649 O\n0.675042 0.985638 0.895917 O\n0.667370 0.862607 0.396957 O\n0.503895 0.006670 0.801385 O\n0.804745 0.004649 0.697016 O\n0.877112 0.196991 0.114589 O\n0.350630 0.189384 0.758241 O\n0.574958 0.485638 0.604083 O\n",
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{
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"structure_string": "Sm2 Mg1 Mo2 I8 O30\n1.0\n-6.518282 0.041606 2.915552\n-0.039866 0.013100 -7.168322\n0.106383 -14.547960 0.028884\nSm Mg Mo I O\n2 1 2 8 30\ndirect\n0.098024 0.441303 0.430448 Sm\n0.910555 0.575685 0.954031 Sm\n0.068093 0.100331 0.639202 Mg\n0.587411 0.777388 0.271642 Mo\n0.423092 0.218706 0.776109 Mo\n0.502334 0.748549 0.035670 I\n0.510154 0.262316 0.527769 I\n0.750988 0.291269 0.192654 I\n0.234311 0.684766 0.695000 I\n0.163139 0.954206 0.312191 I\n0.837005 0.055240 0.824847 I\n0.744910 0.855801 0.516331 I\n0.233731 0.137750 0.051058 I\n0.391916 0.693000 0.152080 O\n0.605565 0.295753 0.649227 O\n0.264444 0.627112 0.970010 O\n0.746477 0.400485 0.468219 O\n0.590782 0.538972 0.027866 O\n0.406688 0.462189 0.527949 O\n0.753185 0.031209 0.181117 O\n0.242616 0.953162 0.677288 O\n0.913029 0.405770 0.094930 O\n0.075903 0.559713 0.596545 O\n0.938729 0.380053 0.286268 O\n0.053801 0.605896 0.788119 O\n0.429954 0.987135 0.290144 O\n0.568419 0.014920 0.792839 O\n0.238630 0.191807 0.376600 O\n0.765835 0.814888 0.882454 O\n0.108179 0.775524 0.409626 O\n0.887594 0.232160 0.920287 O\n0.520875 0.913556 0.522679 O\n0.466211 0.088272 0.043869 O\n0.797333 0.863107 0.644821 O\n0.233765 0.183679 0.173721 O\n0.960912 0.120862 0.516991 O\n0.035955 0.876362 0.040601 O\n0.768776 0.925250 0.364303 O\n0.237512 0.085718 0.859853 O\n0.391866 0.601583 0.339198 O\n0.614605 0.411141 0.839016 O\n0.727360 0.642314 0.229486 O\n0.254892 0.326211 0.717184 O\n",
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{
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"structure_string": "Ba2 Ca2 La2 Sb2 O12\n1.0\n6.009163 -0.004896 -0.033173\n-0.011890 6.074018 -0.021348\n-0.056213 -0.036979 8.584793\nBa Ca La Sb O\n2 2 2 2 12\ndirect\n0.505050 0.531490 0.250784 Ba\n0.494950 0.468510 0.749216 Ba\n0.990633 0.039900 0.255461 Ca\n0.009367 0.960100 0.744539 Ca\n-0.000000 0.500000 0.000000 La\n0.500000 -0.000000 0.500000 La\n0.500000 -0.000000 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.231709 0.185551 0.934199 O\n0.272229 0.690845 0.525898 O\n0.768291 0.814449 0.065801 O\n0.727771 0.309155 0.474102 O\n0.309667 0.731692 0.958884 O\n0.176482 0.221718 0.556388 O\n0.690333 0.268308 0.041116 O\n0.823518 0.778282 0.443612 O\n0.386802 0.999786 0.226080 O\n0.062969 0.436690 0.271854 O\n0.613198 0.000214 0.773920 O\n0.937031 0.563310 0.728146 O\n",
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{
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"structure_string": "Rb2 Al2 O4\n1.0\n0.000000 4.057262 4.057262\n4.057262 0.000000 4.057262\n4.057262 4.057262 0.000000\nRb Al O\n2 2 4\ndirect\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Al\n0.625000 0.625000 0.125000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.625000 O\n0.125000 0.625000 0.625000 O\n",
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"formula_full": "Rb2 Al2 O4",
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{
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"created_at": "2022-09-04T14:42:55.427731Z",
"structure_string": "Li4 Bi4 P16 O48\n1.0\n8.959847 0.000000 0.000000\n0.000000 7.239361 0.000000\n0.000000 7.147811 15.554719\nLi Bi P O\n4 4 16 48\ndirect\n0.579560 0.342995 0.645440 Li\n0.920440 0.342995 0.145440 Li\n0.079560 0.657005 0.854560 Li\n0.420440 0.657005 0.354560 Li\n0.677875 0.820925 0.098769 Bi\n0.177875 0.179075 0.401231 Bi\n0.822125 0.820925 0.598769 Bi\n0.322125 0.179075 0.901231 Bi\n0.248948 0.335608 0.574702 P\n0.033077 0.664083 0.207620 P\n0.252858 0.778786 0.059302 P\n0.022624 0.046187 0.705189 P\n0.752858 0.221214 0.440698 P\n0.533077 0.335917 0.292380 P\n0.522624 0.953813 0.794811 P\n0.251052 0.335608 0.074702 P\n0.748948 0.664392 0.925298 P\n0.477376 0.046187 0.205189 P\n0.466923 0.664083 0.707620 P\n0.247142 0.778786 0.559302 P\n0.977376 0.953813 0.294811 P\n0.747142 0.221214 0.940698 P\n0.966923 0.335917 0.792380 P\n0.751052 0.664392 0.425298 P\n0.402180 0.883359 0.053412 O\n0.171944 0.760863 0.144718 O\n0.017733 0.150014 0.772759 O\n0.232123 0.364516 0.481930 O\n0.085232 0.485559 0.286066 O\n0.786551 0.447013 0.424386 O\n0.391157 0.256194 0.619911 O\n0.407062 0.372500 0.344111 O\n0.103073 0.221000 0.623910 O\n0.615008 0.139785 0.756027 O\n0.907062 0.627500 0.155889 O\n0.867235 0.032153 0.672997 O\n0.658920 0.107066 0.519927 O\n0.286551 0.552987 0.075614 O\n0.585231 0.514441 0.213934 O\n0.732123 0.635484 0.018070 O\n0.158920 0.892934 0.980073 O\n0.367235 0.967847 0.827003 O\n0.671944 0.239137 0.355282 O\n0.115008 0.860215 0.743973 O\n0.902180 0.116641 0.446588 O\n0.603073 0.779000 0.876090 O\n0.482267 0.150014 0.272759 O\n0.891157 0.743806 0.880089 O\n0.108843 0.256194 0.119911 O\n0.517733 0.849986 0.727241 O\n0.396927 0.221000 0.123910 O\n0.097820 0.883359 0.553412 O\n0.884992 0.139785 0.256027 O\n0.328056 0.760863 0.644718 O\n0.632765 0.032153 0.172997 O\n0.841080 0.107066 0.019927 O\n0.267877 0.364516 0.981930 O\n0.414768 0.485559 0.786066 O\n0.713449 0.447013 0.924386 O\n0.341080 0.892934 0.480073 O\n0.132765 0.967847 0.327003 O\n0.092938 0.372500 0.844111 O\n0.384992 0.860215 0.243973 O\n0.896927 0.779000 0.376090 O\n0.592938 0.627500 0.655889 O\n0.608843 0.743806 0.380089 O\n0.213449 0.552987 0.575614 O\n0.914768 0.514441 0.713934 O\n0.767877 0.635484 0.518070 O\n0.982267 0.849986 0.227241 O\n0.828056 0.239137 0.855282 O\n0.597820 0.116641 0.946588 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 3.5010795342807515,
"density_atomic": 0.0713624084897903,
"volume": 1008.934557054656,
"volume_molar": 8.438813778071374,
"formula_full": "Li4 Bi4 P16 O48",
"formula_reduced": "LiBi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -527.03053707,
"energy_per_atom": -7.319868570416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.05453707,
"band_gap": 3.7442,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.733000Z",
"spacegroup": 14
}
]
}