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{
"id": "mp-560064",
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"structure_string": "Si32 O64\n1.0\n8.979457 8.947266 0.000000\n-8.979457 8.947266 0.000000\n0.000000 5.900365 13.303538\nSi O\n32 64\ndirect\n0.373059 0.662479 0.887304 Si\n0.005553 0.334024 0.106378 Si\n0.611087 0.775514 0.754561 Si\n0.582465 0.247197 0.617655 Si\n0.753617 0.668682 0.885127 Si\n0.626941 0.337521 0.112696 Si\n0.668682 0.753617 0.385127 Si\n0.586403 0.003951 0.613507 Si\n0.752803 0.417535 0.882345 Si\n0.247197 0.582465 0.117655 Si\n0.246383 0.331318 0.114873 Si\n0.996049 0.413597 0.886493 Si\n0.629378 0.590970 0.115218 Si\n0.417535 0.752803 0.382345 Si\n0.413597 0.996049 0.386493 Si\n0.224486 0.388913 0.745439 Si\n0.337521 0.626941 0.612696 Si\n0.389520 0.610480 0.250000 Si\n0.409030 0.370622 0.384782 Si\n0.225428 0.774572 0.750000 Si\n0.662479 0.373059 0.387304 Si\n0.994447 0.665976 0.893622 Si\n0.388913 0.224486 0.245439 Si\n0.590970 0.629378 0.615218 Si\n0.003951 0.586403 0.113507 Si\n0.331318 0.246383 0.614873 Si\n0.775514 0.611087 0.254561 Si\n0.610480 0.389520 0.750000 Si\n0.774572 0.225428 0.250000 Si\n0.665976 0.994447 0.393622 Si\n0.370622 0.409030 0.884782 Si\n0.334024 0.005553 0.606378 Si\n0.009510 0.542724 0.881899 O\n0.713766 0.760530 0.801706 O\n0.670911 0.658216 0.996416 O\n0.542724 0.009510 0.381899 O\n0.351950 0.670539 0.493252 O\n0.291716 0.121098 0.623475 O\n0.371768 0.287006 0.331239 O\n0.905821 0.248937 0.191157 O\n0.449770 0.249987 0.637123 O\n0.094179 0.751063 0.808843 O\n0.329461 0.648050 0.006748 O\n0.121098 0.291716 0.123475 O\n0.457276 0.990490 0.618101 O\n0.708284 0.878902 0.376525 O\n0.658216 0.670911 0.496416 O\n0.329089 0.341784 0.003584 O\n0.608077 0.907015 0.704749 O\n0.505621 0.622158 0.161608 O\n0.391923 0.092985 0.295251 O\n0.286234 0.239470 0.198294 O\n0.092985 0.391923 0.795251 O\n0.239470 0.286234 0.698294 O\n0.751063 0.094179 0.308843 O\n0.739675 0.294513 0.331009 O\n0.494379 0.377842 0.838392 O\n0.377842 0.494379 0.338392 O\n0.664200 0.995424 0.505783 O\n0.722535 0.497775 0.344797 O\n0.750013 0.550230 0.862877 O\n0.990490 0.457276 0.118101 O\n0.541936 0.370756 0.368147 O\n0.502225 0.277465 0.155203 O\n0.249987 0.449770 0.137123 O\n0.712226 0.383791 0.797728 O\n0.341784 0.329089 0.503584 O\n0.248937 0.905821 0.691157 O\n0.497775 0.722535 0.844797 O\n0.907015 0.608077 0.204749 O\n0.122121 0.616728 0.126828 O\n0.616728 0.122121 0.626828 O\n0.287774 0.616209 0.202272 O\n0.383272 0.877879 0.373172 O\n0.622158 0.505621 0.661608 O\n0.760530 0.713766 0.301706 O\n0.629244 0.458064 0.131853 O\n0.878902 0.708284 0.876525 O\n0.550230 0.750013 0.362877 O\n0.995424 0.664200 0.005783 O\n0.383791 0.712226 0.297728 O\n0.294513 0.739675 0.831009 O\n0.287006 0.371768 0.831239 O\n0.458064 0.629244 0.631853 O\n0.670539 0.351950 0.993252 O\n0.712994 0.628232 0.168761 O\n0.877879 0.383272 0.873172 O\n0.705487 0.260325 0.168991 O\n0.004576 0.335800 0.994217 O\n0.370756 0.541936 0.868147 O\n0.260325 0.705487 0.668991 O\n0.616209 0.287774 0.702272 O\n0.648050 0.329461 0.506748 O\n0.335800 0.004576 0.494217 O\n0.277465 0.502225 0.655203 O\n0.628232 0.712994 0.668761 O\n",
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"formula_full": "Si32 O64",
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{
"id": "mp-978255",
"created_at": "2022-09-04T14:39:21.047505Z",
"structure_string": "Mg2 Ti6\n1.0\n2.956003 -5.119948 0.000000\n2.956003 5.119948 0.000000\n0.000000 0.000000 4.764776\nMg Ti\n2 6\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.165240 0.330480 0.250000 Ti\n0.669520 0.834760 0.250000 Ti\n0.165240 0.834760 0.250000 Ti\n0.834760 0.165240 0.750000 Ti\n0.330480 0.165240 0.750000 Ti\n0.834760 0.669520 0.750000 Ti\n",
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},
{
"id": "mp-1183858",
"created_at": "2022-09-04T14:39:47.617322Z",
"structure_string": "Ce1 S3\n1.0\n-1.966317 1.966317 4.937449\n1.966317 -1.966317 4.937449\n1.966317 1.966317 -4.937449\nCe S\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
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{
"id": "mp-1224995",
"created_at": "2022-09-04T14:39:47.543674Z",
"structure_string": "Fe5 Sb4\n1.0\n-2.055844 -3.563514 0.000000\n-2.074933 3.574518 -5.084372\n2.074933 -3.574518 -5.084372\nFe Sb\n5 4\ndirect\n0.001630 0.246572 0.243427 Fe\n0.997530 0.751618 0.756657 Fe\n0.001630 0.006573 0.003428 Fe\n0.997530 0.493343 0.498382 Fe\n0.659398 0.284767 0.965233 Fe\n0.668081 0.549860 0.213724 Sb\n0.668081 0.036276 0.700140 Sb\n0.365610 0.490429 0.759571 Sb\n0.307207 0.932214 0.317786 Sb\n",
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"formula_full": "Fe5 Sb4",
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"spacegroup": 44
},
{
"id": "mp-27658",
"created_at": "2022-09-04T14:39:47.561169Z",
"structure_string": "Li5 B4\n1.0\n3.567637 -3.206568 0.000000\n3.567637 3.206568 0.000000\n0.685595 0.000000 4.747638\nLi B\n5 4\ndirect\n0.711938 0.278458 0.711938 Li\n0.711938 0.711938 0.278458 Li\n0.278458 0.711938 0.711938 Li\n0.787013 0.787013 0.787013 Li\n0.309881 0.309881 0.309881 Li\n0.220593 0.811935 0.220593 B\n0.220593 0.220593 0.811935 B\n0.811935 0.220593 0.220593 B\n0.022651 0.022651 0.022651 B\n",
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"formula_full": "Li5 B4",
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{
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"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",
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{
"id": "mp-1184241",
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"structure_string": "Er1 Mg5\n1.0\n1.607809 -8.533349 0.000000\n1.607809 8.533349 0.000000\n0.000000 0.000000 5.369776\nEr Mg\n1 5\ndirect\n0.220671 0.779329 0.000000 Er\n0.001423 0.998577 0.500000 Mg\n0.663642 0.336358 0.500000 Mg\n0.335985 0.664015 0.500000 Mg\n0.552480 0.447520 0.000000 Mg\n0.892466 0.107534 0.000000 Mg\n",
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{
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"structure_string": "Cd10 Au6\n1.0\n-5.489805 5.489805 2.744182\n5.489805 -5.489805 2.744182\n5.489805 5.489805 -2.744182\nCd Au\n10 6\ndirect\n0.579360 0.275253 0.854613 Cd\n0.420640 0.724747 0.145387 Cd\n0.724747 0.579360 0.304107 Cd\n0.275253 0.420640 0.695893 Cd\n0.920640 0.775253 0.695893 Cd\n0.224747 0.920640 0.145387 Cd\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.079360 0.224747 0.304107 Cd\n0.775253 0.079360 0.854613 Cd\n0.834629 0.334629 0.169258 Au\n0.665371 0.834629 0.500000 Au\n0.334629 0.165371 0.500000 Au\n0.165371 0.665371 0.830742 Au\n0.750000 0.750000 0.000000 Au\n0.250000 0.250000 0.000000 Au\n",
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{
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"structure_string": "Cu4 P8\n1.0\n4.820067 0.000000 0.000000\n0.000000 5.804531 0.000000\n0.000000 2.904960 6.951841\nCu P\n4 8\ndirect\n0.962395 0.146043 0.081827 Cu\n0.462395 0.853957 0.418173 Cu\n0.037605 0.853957 0.918173 Cu\n0.537605 0.146043 0.581827 Cu\n0.615634 0.406288 0.919832 P\n0.115634 0.593712 0.580168 P\n0.384366 0.593712 0.080168 P\n0.884366 0.406288 0.419832 P\n0.222437 0.246037 0.301264 P\n0.722437 0.753963 0.198736 P\n0.777563 0.753963 0.698736 P\n0.277563 0.246037 0.801264 P\n",
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{
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{
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"structure_string": "Tb4 Pd4\n1.0\n4.685509 0.000000 0.000000\n0.000000 5.558540 0.000000\n0.000000 0.000000 6.963736\nTb Pd\n4 4\ndirect\n0.250000 0.360329 0.682157 Tb\n0.250000 0.139671 0.182157 Tb\n0.750000 0.639671 0.317843 Tb\n0.750000 0.860329 0.817843 Tb\n0.250000 0.849464 0.543831 Pd\n0.250000 0.650536 0.043831 Pd\n0.750000 0.150536 0.456169 Pd\n0.750000 0.349464 0.956169 Pd\n",
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"density_atomic": 0.04410930114232031,
"volume": 181.36764339538504,
"volume_molar": 13.652768472956163,
"formula_full": "Tb4 Pd4",
"formula_reduced": "TbPd",
"formula_anonymous": "AB",
"energy": -46.5869992,
"energy_per_atom": -5.8233749,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.5869992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.906000Z",
"spacegroup": 62
},
{
"id": "mp-1186910",
"created_at": "2022-09-04T14:39:46.784594Z",
"structure_string": "Rb1 Ce3\n1.0\n-2.606475 2.606475 5.243851\n2.606475 -2.606475 5.243851\n2.606475 2.606475 -5.243851\nRb Ce\n1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.500000 Ce\n0.250000 0.750000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Ce"
],
"chemical_system": "Ce-Rb",
"density": 5.8941885809750785,
"density_atomic": 0.028070007550482296,
"volume": 142.50085229960234,
"volume_molar": 21.454004774204375,
"formula_full": "Rb1 Ce3",
"formula_reduced": "RbCe3",
"formula_anonymous": "AB3",
"energy": -15.63778544,
"energy_per_atom": -3.90944636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.63778544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9576269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.628000Z",
"spacegroup": 139
}
]
}