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{
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{
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{
"id": "mp-27724",
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{
"id": "mp-685931",
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"structure_string": "Ba20 Nb19 Se60\n1.0\n13.984743 0.000000 0.000000\n3.765674 13.975823 0.000000\n2.405859 6.846691 13.877054\nBa Nb Se\n20 19 60\ndirect\n0.833372 0.835893 0.412070 Ba\n0.634735 0.836930 0.016534 Ba\n0.965611 0.675096 0.179785 Ba\n0.833546 0.332858 0.416767 Ba\n0.432958 0.834416 0.617047 Ba\n0.766417 0.667257 0.783166 Ba\n0.635934 0.328412 0.017710 Ba\n0.965794 0.162138 0.180162 Ba\n0.229765 0.838131 0.210436 Ba\n0.566667 0.668435 0.382157 Ba\n0.433333 0.331565 0.617843 Ba\n0.364066 0.671588 0.982290 Ba\n0.770235 0.161869 0.789564 Ba\n0.034206 0.837862 0.819838 Ba\n0.233583 0.332743 0.216834 Ba\n0.567042 0.165584 0.382953 Ba\n0.166454 0.667142 0.583233 Ba\n0.034389 0.324904 0.820215 Ba\n0.365265 0.163070 0.983466 Ba\n0.166628 0.164107 0.587930 Ba\n0.818521 0.000593 0.090649 Nb\n0.596919 0.999902 0.701342 Nb\n0.799301 0.000219 0.599709 Nb\n0.800113 0.500630 0.099670 Nb\n0.601336 0.999919 0.199346 Nb\n0.403081 0.000098 0.298658 Nb\n0.600561 0.500174 0.699931 Nb\n0.799347 0.500548 0.599472 Nb\n0.398664 0.000081 0.800654 Nb\n0.181479 0.999407 0.909351 Nb\n0.399439 0.499826 0.300069 Nb\n0.600522 0.500558 0.199809 Nb\n0.200699 0.999781 0.400291 Nb\n0.000000 0.000000 0.500000 Nb\n0.199887 0.499370 0.900330 Nb\n0.399478 0.499442 0.800191 Nb\n0.000000 0.500000 0.500000 Nb\n0.200653 0.499452 0.400528 Nb\n0.000000 0.500000 0.000000 Nb\n0.935211 0.826213 0.619392 Se\n0.965175 0.913005 0.191059 Se\n0.934961 0.586236 0.620051 Se\n0.731366 0.827512 0.220482 Se\n0.861083 0.912958 0.982930 Se\n0.830538 0.586635 0.410763 Se\n0.770861 0.912805 0.787913 Se\n0.865260 0.673836 0.980244 Se\n0.735307 0.586164 0.220304 Se\n0.934494 0.326407 0.619287 Se\n0.666716 0.912726 0.580116 Se\n0.537749 0.825193 0.818543 Se\n0.630524 0.585815 0.010806 Se\n0.969344 0.413293 0.188944 Se\n0.566877 0.912520 0.391169 Se\n0.934432 0.087339 0.618896 Se\n0.665075 0.674288 0.580416 Se\n0.534738 0.586875 0.819436 Se\n0.734968 0.326141 0.219623 Se\n0.865339 0.413571 0.980059 Se\n0.333680 0.826261 0.419947 Se\n0.462321 0.912581 0.181599 Se\n0.769748 0.413697 0.788933 Se\n0.831172 0.087378 0.410460 Se\n0.430591 0.586521 0.611077 Se\n0.371876 0.913997 0.986261 Se\n0.731363 0.085888 0.220597 Se\n0.861395 0.173633 0.982332 Se\n0.465096 0.674035 0.180497 Se\n0.334656 0.586485 0.419945 Se\n0.665344 0.413515 0.580055 Se\n0.534904 0.325965 0.819503 Se\n0.268637 0.914112 0.779403 Se\n0.138605 0.826367 0.017668 Se\n0.628124 0.086003 0.013739 Se\n0.569409 0.413479 0.388923 Se\n0.230252 0.586303 0.211067 Se\n0.168828 0.912622 0.589540 Se\n0.537679 0.087419 0.818401 Se\n0.666320 0.173739 0.580053 Se\n0.265032 0.673859 0.780377 Se\n0.134661 0.586429 0.019941 Se\n0.334925 0.325712 0.419584 Se\n0.465262 0.413125 0.180564 Se\n0.065568 0.912661 0.381104 Se\n0.433123 0.087480 0.608831 Se\n0.369476 0.414185 0.989194 Se\n0.030656 0.586707 0.811056 Se\n0.333284 0.087274 0.419884 Se\n0.462251 0.174807 0.181457 Se\n0.065506 0.673593 0.380713 Se\n0.264693 0.413836 0.779696 Se\n0.134740 0.326164 0.019756 Se\n0.229139 0.087195 0.212087 Se\n0.169462 0.413365 0.589237 Se\n0.268634 0.172488 0.779517 Se\n0.138917 0.087042 0.017070 Se\n0.065039 0.413764 0.379949 Se\n0.034825 0.086995 0.808941 Se\n0.064789 0.173787 0.380608 Se\n",
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"volume": 2712.2465143438367,
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{
"id": "mp-866339",
"created_at": "2022-09-04T14:44:27.714695Z",
"structure_string": "Cd4 P8 O24\n1.0\n4.390789 6.283371 0.000000\n-4.390789 6.283371 0.000000\n0.000000 5.203415 9.237032\nCd P O\n4 8 24\ndirect\n0.965427 0.034573 0.250000 Cd\n0.034573 0.965427 0.750000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.280230 0.739210 0.020883 P\n0.260790 0.719770 0.479117 P\n0.719770 0.260790 0.979117 P\n0.739210 0.280230 0.520883 P\n0.312683 0.311105 0.190574 P\n0.688895 0.687317 0.309426 P\n0.687317 0.688895 0.809426 P\n0.311105 0.312683 0.690574 P\n0.187927 0.908072 0.077969 O\n0.091928 0.812073 0.422031 O\n0.812073 0.091928 0.922031 O\n0.908072 0.187927 0.577969 O\n0.198862 0.717627 0.919828 O\n0.282373 0.801138 0.580172 O\n0.801138 0.282373 0.080172 O\n0.717627 0.198862 0.419828 O\n0.491148 0.260347 0.054910 O\n0.739653 0.508852 0.445090 O\n0.508852 0.739653 0.945090 O\n0.260347 0.491148 0.554910 O\n0.286139 0.542050 0.156628 O\n0.457950 0.713861 0.343372 O\n0.713861 0.457950 0.843372 O\n0.542050 0.286139 0.656628 O\n0.356306 0.208680 0.329656 O\n0.791320 0.643694 0.170344 O\n0.643694 0.791320 0.670344 O\n0.208680 0.356306 0.829656 O\n0.136040 0.280920 0.176933 O\n0.719080 0.863960 0.323067 O\n0.863960 0.719080 0.823067 O\n0.280920 0.136040 0.676933 O\n",
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{
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{
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"structure_string": "K2 Sr2 Nb4 O12 F2\n1.0\n-1.956942 3.892220 11.394137\n1.956942 -3.892220 11.394137\n1.956942 3.892220 -11.394137\nK Sr Nb O F\n2 2 4 12 2\ndirect\n0.235805 0.735805 0.500000 K\n0.764195 0.264195 0.500000 K\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.354915 0.107643 0.247272 Nb\n0.860371 0.107643 0.752728 Nb\n0.645085 0.892357 0.752728 Nb\n0.139629 0.892357 0.247272 Nb\n0.041044 0.814020 0.227024 O\n0.080096 0.080096 0.000000 O\n0.666429 0.414762 0.251668 O\n0.413004 0.185980 0.227024 O\n0.836906 0.585238 0.251668 O\n0.958956 0.185980 0.772976 O\n0.919904 0.919904 0.000000 O\n0.408994 0.908994 0.500000 O\n0.586996 0.814020 0.772976 O\n0.163094 0.414762 0.748332 O\n0.333571 0.585238 0.748332 O\n0.591006 0.091006 0.500000 O\n0.267123 0.000000 0.267123 F\n0.732877 0.000000 0.732877 F\n",
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"id": "mp-4473",
"created_at": "2022-09-04T14:44:27.758999Z",
"structure_string": "Ba4 Cu8 Se8\n1.0\n4.229588 0.000000 0.000000\n0.000000 9.628483 0.000000\n0.000000 0.000000 10.868421\nBa Cu Se\n4 8 8\ndirect\n0.750000 0.257736 0.677084 Ba\n0.250000 0.742264 0.322916 Ba\n0.750000 0.757736 0.822916 Ba\n0.250000 0.242264 0.177084 Ba\n0.250000 0.578208 0.043089 Cu\n0.750000 0.421792 0.956911 Cu\n0.750000 0.921792 0.543089 Cu\n0.250000 0.078208 0.456911 Cu\n0.750000 0.444060 0.388153 Cu\n0.250000 0.555940 0.611847 Cu\n0.750000 0.944060 0.111847 Cu\n0.250000 0.055940 0.888153 Cu\n0.250000 0.341148 0.461137 Se\n0.750000 0.658852 0.538863 Se\n0.750000 0.158852 0.961137 Se\n0.250000 0.841148 0.038863 Se\n0.750000 0.022153 0.330702 Se\n0.250000 0.977847 0.669298 Se\n0.750000 0.522153 0.169298 Se\n0.250000 0.477847 0.830702 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"Se"
],
"chemical_system": "Ba-Cu-Se",
"density": 6.337936591668305,
"density_atomic": 0.045186386168659776,
"volume": 442.61118659388467,
"volume_molar": 13.327334338094992,
"formula_full": "Ba4 Cu8 Se8",
"formula_reduced": "Ba(CuSe)2",
"formula_anonymous": "AB2C2",
"energy": -89.84620543,
"energy_per_atom": -4.4923102715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.07020543000002,
"band_gap": 0.4887000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0063137,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.694000Z",
"spacegroup": 62
}
]
}