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{
"id": "mp-1020641",
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{
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{
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"structure_string": "Ir1 Pt1\n1.0\n4.570947 -1.392425 0.000000\n4.570947 1.392425 0.000000\n4.146779 0.000000 2.374157\nIr Pt\n1 1\ndirect\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Pt\n",
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{
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{
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"created_at": "2022-09-04T14:48:24.020728Z",
"structure_string": "Li1 Fe6 O7 F5\n1.0\n5.851595 0.000000 0.000000\n-0.921113 5.968032 0.000000\n-1.056528 -1.258662 5.873168\nLi Fe O F\n1 6 7 5\ndirect\n0.992742 0.982707 0.995543 Li\n0.298201 0.611916 0.135059 Fe\n0.850467 0.651254 0.372159 Fe\n0.602307 0.154578 0.349579 Fe\n0.400560 0.856131 0.654584 Fe\n0.147222 0.345492 0.609927 Fe\n0.674782 0.412704 0.872878 Fe\n0.928385 0.657805 0.069050 O\n0.571570 0.403119 0.176437 O\n0.592647 0.829927 0.410571 O\n0.188430 0.575399 0.416104 O\n0.820661 0.418667 0.594265 O\n0.404267 0.177466 0.590085 O\n0.413287 0.607187 0.833342 O\n0.319114 0.959494 0.114976 F\n0.941712 0.117543 0.316038 F\n0.055037 0.884867 0.671906 F\n0.682932 0.056268 0.888047 F\n0.115680 0.297480 0.929453 F\n",
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"elements": [
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"volume": 205.10574595848132,
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{
"id": "mp-1215949",
"created_at": "2022-09-04T14:48:24.032775Z",
"structure_string": "Y1 Ge1 Pt1\n1.0\n0.000000 0.000000 -3.568961\n-4.414936 0.006105 0.000000\n-2.212755 3.826792 0.000000\nY Ge Pt\n1 1 1\ndirect\n0.000000 0.000818 0.999563 Y\n0.500000 0.665870 0.666892 Ge\n0.500000 0.333211 0.333645 Pt\n",
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{
"id": "mp-1017000",
"created_at": "2022-09-04T14:48:24.032469Z",
"structure_string": "Mg1 Zr1 O3\n1.0\n4.133326 0.000000 0.000000\n0.000000 4.133326 0.000000\n0.000000 0.000000 4.133326\nMg Zr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Sr16 Rh4 N16\n1.0\n10.880887 0.000000 0.000000\n0.000000 4.051158 0.000000\n0.000000 0.000000 16.167522\nSr Rh N\n16 4 16\ndirect\n0.583966 0.250000 0.916624 Sr\n0.083966 0.250000 0.583376 Sr\n0.416034 0.750000 0.083376 Sr\n0.916034 0.750000 0.416624 Sr\n0.651288 0.250000 0.524176 Sr\n0.151288 0.250000 0.975824 Sr\n0.348712 0.750000 0.475824 Sr\n0.848712 0.750000 0.024176 Sr\n0.719130 0.250000 0.736823 Sr\n0.219130 0.250000 0.763177 Sr\n0.280870 0.750000 0.263177 Sr\n0.780870 0.750000 0.236823 Sr\n0.031802 0.250000 0.173533 Sr\n0.531802 0.250000 0.326467 Sr\n0.968198 0.750000 0.826467 Sr\n0.468197 0.750000 0.673533 Sr\n0.626104 0.250000 0.130738 Rh\n0.126104 0.250000 0.369262 Rh\n0.373896 0.750000 0.869262 Rh\n0.873896 0.750000 0.630738 Rh\n0.305549 0.250000 0.367312 N\n0.805550 0.250000 0.132688 N\n0.694450 0.750000 0.632688 N\n0.194450 0.750000 0.867312 N\n0.938164 0.250000 0.922747 N\n0.438164 0.250000 0.577253 N\n0.061836 0.750000 0.077253 N\n0.561836 0.750000 0.422747 N\n0.959279 0.250000 0.324348 N\n0.459279 0.250000 0.175652 N\n0.040721 0.750000 0.675652 N\n0.540721 0.750000 0.824348 N\n0.825977 0.250000 0.889899 N\n0.325977 0.250000 0.610101 N\n0.174023 0.750000 0.110101 N\n0.674023 0.750000 0.389899 N\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:48:24.041984Z",
"structure_string": "Ba2 Pd4 S8\n1.0\n6.899442 0.000000 0.000000\n0.000000 6.796006 0.000000\n0.000000 2.506960 6.891499\nBa Pd S\n2 4 8\ndirect\n0.250000 0.284023 0.505866 Ba\n0.750000 0.715977 0.494134 Ba\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.250000 0.516631 0.990528 Pd\n0.750000 0.483369 0.009472 Pd\n0.250000 0.794804 0.486408 S\n0.750000 0.205196 0.513592 S\n0.750000 0.974176 0.789171 S\n0.250000 0.025824 0.210829 S\n0.005282 0.367614 0.857121 S\n0.505282 0.632386 0.142879 S\n0.494718 0.367614 0.857121 S\n0.994718 0.632386 0.142879 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Pd",
"S"
],
"chemical_system": "Ba-Pd-S",
"density": 4.917148846596007,
"density_atomic": 0.04332580258140572,
"volume": 323.133079270606,
"volume_molar": 13.899663482713056,
"formula_full": "Ba2 Pd4 S8",
"formula_reduced": "Ba(PdS2)2",
"formula_anonymous": "AB2C4",
"energy": -73.40146303,
"energy_per_atom": -5.242961645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.37746303,
"band_gap": 0.7791999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:10.867000Z",
"spacegroup": 11
}
]
}