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{
"id": "mp-1186648",
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"structure_string": "Pm1 Sm1 Zn2\n1.0\n0.000000 3.647455 3.647455\n3.647455 0.000000 3.647455\n3.647455 3.647455 0.000000\nPm Sm Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
"id": "mp-1183717",
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"structure_string": "Ce1 Mg1 Au2\n1.0\n0.000000 3.552902 3.552902\n3.552902 0.000000 3.552902\n3.552902 3.552902 0.000000\nCe Mg Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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"formula_full": "Ce1 Mg1 Au2",
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{
"id": "mp-1105542",
"created_at": "2022-09-04T14:42:41.113487Z",
"structure_string": "Na1 Fe1 H8 N2 F6\n1.0\n0.000000 4.301363 4.301363\n4.301363 0.000000 4.301363\n4.301363 4.301363 0.000000\nNa Fe H N F\n1 1 8 2 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Fe\n0.819130 0.819130 0.819130 H\n0.542611 0.819130 0.819130 H\n0.819130 0.542611 0.819130 H\n0.819130 0.819130 0.542611 H\n0.180870 0.180870 0.180870 H\n0.457389 0.180870 0.180870 H\n0.180870 0.457389 0.180870 H\n0.180870 0.180870 0.457389 H\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.779310 0.220690 0.220690 F\n0.779310 0.779310 0.220690 F\n0.220690 0.779310 0.220690 F\n0.220690 0.220690 0.779310 F\n0.779310 0.220690 0.779310 F\n0.220690 0.779310 0.779310 F\n",
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"formula_full": "Na1 Fe1 H8 N2 F6",
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{
"id": "mp-1112941",
"created_at": "2022-09-04T14:42:41.666010Z",
"structure_string": "Cs2 Ag1 Sb1 I6\n1.0\n0.000000 6.069153 6.069153\n6.069153 0.000000 6.069153\n6.069153 6.069153 0.000000\nCs Ag Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.749255 0.250745 0.250745 I\n0.250745 0.250745 0.749255 I\n0.250745 0.749255 0.749255 I\n0.250745 0.749255 0.250745 I\n0.749255 0.250745 0.749255 I\n0.749255 0.749255 0.250745 I\n",
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"elements": [
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"density": 4.667924206212146,
"density_atomic": 0.02236586743599909,
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"volume_molar": 26.925585503145005,
"formula_full": "Cs2 Ag1 Sb1 I6",
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"updated_at": "2021-11-28T01:35:57.329000Z",
"spacegroup": 225
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{
"id": "mp-862721",
"created_at": "2022-09-04T14:42:41.221643Z",
"structure_string": "Sr2 Cd1 Pb1\n1.0\n0.000000 4.098236 4.098236\n4.098236 0.000000 4.098236\n4.098236 4.098236 0.000000\nSr Cd Pb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pb\n",
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"density": 5.969014888479483,
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"volume": 137.66415949674354,
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"formula_full": "Sr2 Cd1 Pb1",
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{
"id": "mp-582924",
"created_at": "2022-09-04T14:42:41.221721Z",
"structure_string": "Zr6 Fe23\n1.0\n0.000000 5.848252 5.848252\n5.848252 0.000000 5.848252\n5.848252 5.848252 0.000000\nZr Fe\n6 23\ndirect\n0.205895 0.205895 0.794105 Zr\n0.205895 0.794105 0.794105 Zr\n0.205895 0.794105 0.205895 Zr\n0.794105 0.205895 0.205895 Zr\n0.794105 0.205895 0.794105 Zr\n0.794105 0.794105 0.205895 Zr\n0.172559 0.172559 0.172559 Fe\n0.827441 0.827441 0.827441 Fe\n0.000000 0.500000 0.000000 Fe\n0.621649 0.135053 0.621649 Fe\n0.827441 0.827441 0.517676 Fe\n0.864947 0.378351 0.378351 Fe\n0.500000 0.500000 0.000000 Fe\n0.172559 0.482324 0.172559 Fe\n0.482324 0.172559 0.172559 Fe\n0.378351 0.378351 0.378351 Fe\n0.500000 0.500000 0.500000 Fe\n0.517676 0.827441 0.827441 Fe\n0.135053 0.621649 0.621649 Fe\n0.827441 0.517676 0.827441 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.378351 0.378351 0.864947 Fe\n0.172559 0.172559 0.482324 Fe\n0.378351 0.864947 0.378351 Fe\n0.621649 0.621649 0.621649 Fe\n0.500000 0.000000 0.000000 Fe\n0.621649 0.621649 0.135053 Fe\n0.000000 0.000000 0.500000 Fe\n",
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"formula_full": "Zr6 Fe23",
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{
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"structure_string": "Lu1 Pd2 Pb1\n1.0\n0.000000 3.412699 3.412699\n3.412699 0.000000 3.412699\n3.412699 3.412699 0.000000\nLu Pd Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.000000 0.000000 0.000000 Pb\n",
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"formula_full": "Lu1 Pd2 Pb1",
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{
"id": "mp-861966",
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"structure_string": "Ac1 Hg1 Au2\n1.0\n0.000000 3.720316 3.720316\n3.720316 0.000000 3.720316\n3.720316 3.720316 0.000000\nAc Hg Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Hg\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
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{
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{
"id": "mp-1196005",
"created_at": "2022-09-04T14:42:41.880479Z",
"structure_string": "Nd6 Si22 Pt46\n1.0\n0.000000 8.526180 8.526180\n8.526180 0.000000 8.526180\n8.526180 8.526180 0.000000\nNd Si Pt\n6 22 46\ndirect\n0.000000 0.000000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.500000 0.000000 Nd\n0.500000 0.000000 0.000000 Nd\n0.828561 0.828561 0.171439 Si\n0.171439 0.828561 0.171439 Si\n0.828561 0.171439 0.171439 Si\n0.171439 0.171439 0.828561 Si\n0.828561 0.171439 0.828561 Si\n0.171439 0.828561 0.828561 Si\n0.834880 0.834880 0.495359 Si\n0.834880 0.495359 0.834880 Si\n0.495359 0.834880 0.834880 Si\n0.834880 0.834880 0.834880 Si\n0.165120 0.165120 0.504641 Si\n0.165120 0.504641 0.165120 Si\n0.504641 0.165120 0.165120 Si\n0.165120 0.165120 0.165120 Si\n0.606644 0.606644 0.180069 Si\n0.606644 0.180069 0.606644 Si\n0.180069 0.606644 0.606644 Si\n0.606644 0.606644 0.606644 Si\n0.393356 0.393356 0.819931 Si\n0.393356 0.819931 0.393356 Si\n0.819931 0.393356 0.393356 Si\n0.393356 0.393356 0.393356 Si\n0.917372 0.917372 0.247883 Pt\n0.917372 0.247883 0.917372 Pt\n0.247883 0.917372 0.917372 Pt\n0.917372 0.917372 0.917372 Pt\n0.082628 0.082628 0.752117 Pt\n0.082628 0.752117 0.082628 Pt\n0.752117 0.082628 0.082628 Pt\n0.082628 0.082628 0.082628 Pt\n0.691772 0.691772 0.924683 Pt\n0.691772 0.924683 0.691772 Pt\n0.924683 0.691772 0.691772 Pt\n0.691772 0.691772 0.691772 Pt\n0.308228 0.308228 0.075317 Pt\n0.308228 0.075317 0.308228 Pt\n0.075317 0.308228 0.308228 Pt\n0.308228 0.308228 0.308228 Pt\n0.625357 0.625357 0.374643 Pt\n0.374643 0.625357 0.374643 Pt\n0.625357 0.374643 0.374643 Pt\n0.374643 0.374643 0.625357 Pt\n0.625357 0.374643 0.625357 Pt\n0.374643 0.625357 0.625357 Pt\n0.748125 0.082929 0.420822 Pt\n0.748125 0.748125 0.420822 Pt\n0.082929 0.748125 0.420822 Pt\n0.748125 0.420822 0.082929 Pt\n0.082929 0.420822 0.748125 Pt\n0.748125 0.420822 0.748125 Pt\n0.420822 0.748125 0.748125 Pt\n0.420822 0.082929 0.748125 Pt\n0.420822 0.748125 0.082929 Pt\n0.082929 0.748125 0.748125 Pt\n0.748125 0.748125 0.082929 Pt\n0.748125 0.082929 0.748125 Pt\n0.251875 0.917071 0.579178 Pt\n0.251875 0.251875 0.579178 Pt\n0.917071 0.251875 0.579178 Pt\n0.251875 0.579178 0.917071 Pt\n0.917071 0.579178 0.251875 Pt\n0.251875 0.579178 0.251875 Pt\n0.579178 0.251875 0.251875 Pt\n0.579178 0.917071 0.251875 Pt\n0.579178 0.251875 0.917071 Pt\n0.917071 0.251875 0.251875 Pt\n0.251875 0.251875 0.917071 Pt\n0.251875 0.917071 0.251875 Pt\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Pt"
],
"chemical_system": "Nd-Pt-Si",
"density": 14.007831225083374,
"density_atomic": 0.05969503801315614,
"volume": 1239.6340208995462,
"volume_molar": 10.088176438840335,
"formula_full": "Nd6 Si22 Pt46",
"formula_reduced": "Nd3Si11Pt23",
"formula_anonymous": "A3B11C23",
"energy": -492.69942162,
"energy_per_atom": -6.658100292162162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.69942162,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5405389,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.662000Z",
"spacegroup": 225
}
]
}