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{
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{
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{
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{
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{
"id": "mp-1106145",
"created_at": "2022-09-04T14:41:16.475912Z",
"structure_string": "Ce10 Si6\n1.0\n0.000000 0.000000 -5.971544\n-4.437575 -7.686105 0.000000\n-4.398450 7.663516 0.000000\nCe Si\n10 6\ndirect\n0.500002 0.333065 0.666176 Ce\n0.500002 0.666889 0.333824 Ce\n0.000002 0.666935 0.333824 Ce\n0.000002 0.333111 0.666176 Ce\n0.749953 0.261102 0.000000 Ce\n0.750012 0.739171 0.738732 Ce\n0.750012 0.000440 0.261268 Ce\n0.249953 0.738898 0.000000 Ce\n0.250012 0.260829 0.261268 Ce\n0.250012 0.999560 0.738732 Ce\n0.749972 0.616388 0.000000 Si\n0.750023 0.383589 0.383661 Si\n0.750023 0.999929 0.616339 Si\n0.249972 0.383612 0.000000 Si\n0.250023 0.616411 0.616339 Si\n0.250023 0.000071 0.383661 Si\n",
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{
"id": "mp-1197877",
"created_at": "2022-09-04T14:45:57.770075Z",
"structure_string": "La20 Rh16\n1.0\n-7.646372 0.000000 0.000000\n0.000000 0.000000 -7.724256\n0.000000 -15.427013 0.000000\nLa Rh\n20 16\ndirect\n0.339387 0.835431 0.877961 La\n0.839387 0.664569 0.622039 La\n0.660613 0.164569 0.377961 La\n0.160613 0.335431 0.122039 La\n0.660613 0.164569 0.122039 La\n0.160613 0.335431 0.377961 La\n0.339387 0.835431 0.622039 La\n0.839387 0.664569 0.877961 La\n0.496103 0.317994 0.909454 La\n0.996103 0.182006 0.590546 La\n0.503897 0.682006 0.409454 La\n0.003897 0.817994 0.090546 La\n0.503897 0.682006 0.090546 La\n0.003897 0.817994 0.409454 La\n0.496103 0.317994 0.590546 La\n0.996103 0.182006 0.909454 La\n0.185560 0.475641 0.750000 La\n0.685560 0.024359 0.750000 La\n0.814440 0.524359 0.250000 La\n0.314440 0.975641 0.250000 La\n0.312535 0.029207 0.041159 Rh\n0.812535 0.470793 0.458841 Rh\n0.687465 0.970793 0.541159 Rh\n0.187465 0.529207 0.958841 Rh\n0.687465 0.970793 0.958841 Rh\n0.187465 0.529207 0.541159 Rh\n0.312535 0.029207 0.458841 Rh\n0.812535 0.470793 0.041159 Rh\n0.530168 0.610324 0.750000 Rh\n0.030168 0.889676 0.750000 Rh\n0.469832 0.389676 0.250000 Rh\n0.969832 0.110324 0.250000 Rh\n0.301052 0.138646 0.750000 Rh\n0.801052 0.361354 0.750000 Rh\n0.698948 0.861354 0.250000 Rh\n0.198948 0.638646 0.250000 Rh\n",
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{
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"structure_string": "Rb2 Y2 N8\n1.0\n6.315921 -0.280947 -1.189250\n-3.003709 6.375427 -1.411617\n-0.565968 -0.105296 7.852129\nRb Y N\n2 2 8\ndirect\n0.708512 0.139721 0.821622 Rb\n0.291488 0.860279 0.178378 Rb\n0.830425 0.628667 0.577825 Y\n0.169575 0.371333 0.422175 Y\n0.488931 0.292540 0.476721 N\n0.511069 0.707460 0.523279 N\n0.015200 0.420481 0.649390 N\n0.984800 0.579519 0.350610 N\n0.747654 0.591493 0.856884 N\n0.252346 0.408507 0.143116 N\n0.827971 0.049348 0.191432 N\n0.172029 0.950652 0.808568 N\n",
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{
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{
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{
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"id": "mp-18014",
"created_at": "2022-09-04T14:39:47.482365Z",
"structure_string": "Th14 Fe6\n1.0\n4.841653 -8.385989 0.000000\n4.841653 8.385989 0.000000\n0.000000 0.000000 6.234076\nTh Fe\n14 6\ndirect\n0.333333 0.666667 0.030852 Th\n0.666667 0.333333 0.530852 Th\n0.124876 0.875124 0.249914 Th\n0.249752 0.124876 0.749914 Th\n0.875124 0.750248 0.749914 Th\n0.124876 0.249752 0.249914 Th\n0.750248 0.875124 0.249914 Th\n0.875124 0.124876 0.749914 Th\n0.542127 0.457873 0.056708 Th\n0.084254 0.542127 0.556708 Th\n0.457873 0.915746 0.556708 Th\n0.542127 0.084254 0.056708 Th\n0.915746 0.457873 0.056708 Th\n0.457873 0.542127 0.556708 Th\n0.815243 0.184757 0.293094 Fe\n0.630485 0.815243 0.793094 Fe\n0.184757 0.369515 0.793094 Fe\n0.815243 0.630485 0.293094 Fe\n0.369515 0.184757 0.293094 Fe\n0.184757 0.815243 0.793094 Fe\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Th",
"Fe"
],
"chemical_system": "Fe-Th",
"density": 11.754899828709183,
"density_atomic": 0.03950753728761415,
"volume": 506.2325159475359,
"volume_molar": 15.24301734162503,
"formula_full": "Th14 Fe6",
"formula_reduced": "Th7Fe3",
"formula_anonymous": "A3B7",
"energy": -157.08270675,
"energy_per_atom": -7.8541353375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.08270675,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.458000Z",
"spacegroup": 186
}
]
}