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{
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{
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{
"id": "mp-1106373",
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{
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"structure_string": "Tm22 Sn20\n1.0\n-5.759372 5.759372 8.427168\n5.759372 -5.759372 8.427168\n5.759372 5.759372 -8.427168\nTm Sn\n22 20\ndirect\n0.811601 0.063646 0.252045 Tm\n0.811601 0.559556 0.747955 Tm\n0.063646 0.811601 0.252045 Tm\n0.559556 0.811601 0.747955 Tm\n0.188399 0.936354 0.747955 Tm\n0.188399 0.440444 0.252045 Tm\n0.936354 0.188399 0.747955 Tm\n0.440444 0.188399 0.252045 Tm\n0.174344 0.174344 0.348689 Tm\n0.825656 0.825656 0.651311 Tm\n0.174344 0.825656 0.000000 Tm\n0.825656 0.174344 0.000000 Tm\n0.664162 0.664162 0.000000 Tm\n0.335838 0.335838 0.000000 Tm\n0.602327 0.932579 0.330252 Tm\n0.602327 0.272074 0.669748 Tm\n0.932579 0.602327 0.330252 Tm\n0.272074 0.602327 0.669748 Tm\n0.397673 0.067421 0.669748 Tm\n0.397673 0.727926 0.330252 Tm\n0.067421 0.397673 0.669748 Tm\n0.727926 0.397673 0.330252 Tm\n0.355760 0.000000 0.355760 Sn\n0.644240 0.000000 0.644240 Sn\n0.000000 0.644240 0.644240 Sn\n0.000000 0.355760 0.355760 Sn\n0.887048 0.887048 0.000000 Sn\n0.112952 0.112952 0.000000 Sn\n0.370047 0.370047 0.740094 Sn\n0.629953 0.629953 0.259906 Sn\n0.370047 0.629953 0.000000 Sn\n0.629953 0.370047 0.000000 Sn\n0.750000 0.250000 0.500000 Sn\n0.250000 0.750000 0.500000 Sn\n0.881854 0.881854 0.413230 Sn\n0.468624 0.468624 0.586770 Sn\n0.881854 0.468624 0.000000 Sn\n0.468624 0.881854 0.000000 Sn\n0.118146 0.118146 0.586770 Sn\n0.531376 0.531376 0.413230 Sn\n0.118146 0.531376 0.000000 Sn\n0.531376 0.118146 0.000000 Sn\n",
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{
"id": "mp-1182329",
"created_at": "2022-09-04T14:47:26.625584Z",
"structure_string": "Ce14 Pt6\n1.0\n4.988496 -8.640328 0.000000\n4.988496 8.640328 0.000000\n0.000000 0.000000 6.176496\nCe Pt\n14 6\ndirect\n0.666667 0.333333 0.568068 Ce\n0.333333 0.666667 0.068068 Ce\n0.870583 0.741165 0.753841 Ce\n0.258835 0.129417 0.753841 Ce\n0.870583 0.129417 0.753841 Ce\n0.129417 0.258835 0.253841 Ce\n0.741165 0.870583 0.253841 Ce\n0.129417 0.870583 0.253841 Ce\n0.463090 0.926179 0.535752 Ce\n0.073821 0.536910 0.535752 Ce\n0.463090 0.536910 0.535752 Ce\n0.536910 0.073821 0.035752 Ce\n0.926179 0.463090 0.035752 Ce\n0.536910 0.463090 0.035752 Ce\n0.188286 0.376572 0.801956 Pt\n0.623428 0.811714 0.801956 Pt\n0.188286 0.811714 0.801956 Pt\n0.811714 0.623428 0.301956 Pt\n0.376572 0.188286 0.301956 Pt\n0.811714 0.188286 0.301956 Pt\n",
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{
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"structure_string": "Ce4 C2 Br5\n1.0\n-1.961984 4.109871 9.079251\n1.961984 -4.109871 9.079251\n1.961984 4.109871 -9.079251\nCe C Br\n4 2 5\ndirect\n0.336194 0.836194 0.500000 Ce\n0.663806 0.163806 0.500000 Ce\n0.300691 0.500000 0.800691 Ce\n0.699309 0.500000 0.199309 Ce\n0.538966 0.038966 0.500000 C\n0.461034 0.961034 0.500000 C\n0.613167 0.335464 0.277704 Br\n0.000000 0.000000 0.000000 Br\n0.057760 0.335464 0.722296 Br\n0.942240 0.664536 0.277704 Br\n0.386833 0.664536 0.722296 Br\n",
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{
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{
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{
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"structure_string": "Nd10 Si6\n1.0\n-3.911588 3.911588 6.958808\n3.911588 -3.911588 6.958808\n3.911588 3.911588 -6.958808\nNd Si\n10 6\ndirect\n0.676318 0.176318 0.144365 Nd\n0.531953 0.676318 0.500000 Nd\n0.031953 0.531953 0.855635 Nd\n0.823682 0.968047 0.500000 Nd\n0.323682 0.823682 0.855635 Nd\n0.176318 0.031953 0.500000 Nd\n0.468047 0.323682 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.968047 0.468047 0.144365 Nd\n0.000000 0.000000 0.000000 Nd\n0.884937 0.615063 0.500000 Si\n0.615063 0.115063 0.730126 Si\n0.384937 0.884937 0.269874 Si\n0.115063 0.384937 0.500000 Si\n0.750000 0.750000 0.000000 Si\n0.250000 0.250000 0.000000 Si\n",
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],
"chemical_system": "Nd-Si",
"density": 6.280952657742408,
"density_atomic": 0.03756807368141799,
"volume": 425.8935428971424,
"volume_molar": 16.02994290063556,
"formula_full": "Nd10 Si6",
"formula_reduced": "Nd5Si3",
"formula_anonymous": "A3B5",
"energy": -89.25132132,
"energy_per_atom": -5.5782075825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.67732132,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995636,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.449000Z",
"spacegroup": 140
}
]
}