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{
"id": "mp-1192313",
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{
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{
"id": "mp-1221748",
"created_at": "2022-09-04T14:42:43.923124Z",
"structure_string": "Mn8 Nb3 Al1\n1.0\n2.385582 -4.131949 0.000000\n2.385582 4.131949 0.000000\n0.000000 0.000000 7.878324\nMn Nb Al\n8 3 1\ndirect\n0.333333 0.666667 0.500884 Mn\n0.333333 0.666667 0.008095 Mn\n0.504742 0.009485 0.748158 Mn\n0.504742 0.495258 0.748158 Mn\n0.990515 0.495258 0.748158 Mn\n0.159806 0.319613 0.251156 Mn\n0.159806 0.840194 0.251156 Mn\n0.680387 0.840194 0.251156 Mn\n0.666667 0.333333 0.443127 Nb\n0.666667 0.333333 0.065254 Nb\n0.000000 0.000000 0.922741 Nb\n0.000000 0.000000 0.561907 Al\n",
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{
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},
{
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"structure_string": "Pr3 Zn3 Pd3\n1.0\n3.745565 -6.487508 0.000000\n3.745565 6.487508 0.000000\n0.000000 0.000000 4.023562\nPr Zn Pd\n3 3 3\ndirect\n0.591907 0.000000 0.500000 Pr\n0.408093 0.408093 0.500000 Pr\n0.000000 0.591907 0.500000 Pr\n0.757896 0.757896 0.000000 Zn\n0.000000 0.242104 0.000000 Zn\n0.242104 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n",
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{
"id": "mp-3688",
"created_at": "2022-09-04T14:40:14.795339Z",
"structure_string": "Er4 Sn4 O14\n1.0\n0.000000 5.223732 5.223732\n5.223732 0.000000 5.223732\n5.223732 5.223732 0.000000\nEr Sn O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Er\n0.125000 0.625000 0.125000 Er\n0.625000 0.125000 0.125000 Er\n0.125000 0.125000 0.125000 Er\n0.625000 0.625000 0.125000 Sn\n0.625000 0.125000 0.625000 Sn\n0.125000 0.625000 0.625000 Sn\n0.625000 0.625000 0.625000 Sn\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.534423 0.965577 0.534423 O\n0.284423 0.715577 0.284423 O\n0.534423 0.534423 0.965577 O\n0.965577 0.534423 0.534423 O\n0.534423 0.965577 0.965577 O\n0.965577 0.965577 0.534423 O\n0.965577 0.534423 0.965577 O\n0.715577 0.284423 0.284423 O\n0.284423 0.715577 0.715577 O\n0.715577 0.284423 0.715577 O\n0.284423 0.284423 0.715577 O\n0.715577 0.715577 0.284423 O\n",
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"formula_full": "Er4 Sn4 O14",
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{
"id": "mp-1217669",
"created_at": "2022-09-04T14:45:09.120983Z",
"structure_string": "Tb4 Fe29 Si5\n1.0\n4.195921 2.434594 4.100279\n-4.195921 2.434594 4.100279\n0.000000 -9.666460 8.157761\nTb Fe Si\n4 29 5\ndirect\n0.657693 0.657693 0.329217 Tb\n0.657402 0.657402 0.829021 Tb\n0.342307 0.342307 0.170783 Tb\n0.342598 0.342598 0.670979 Tb\n0.296421 0.704636 0.000431 Fe\n0.295364 0.703579 0.499569 Fe\n0.703148 0.999961 0.149143 Fe\n0.703274 0.999376 0.648492 Fe\n0.000039 0.296852 0.350857 Fe\n0.000624 0.296726 0.851508 Fe\n0.296852 0.000039 0.350857 Fe\n0.296726 0.000624 0.851508 Fe\n0.999961 0.703148 0.149143 Fe\n0.999376 0.703274 0.648492 Fe\n0.703579 0.295364 0.499569 Fe\n0.704636 0.296421 0.000431 Fe\n0.340840 0.340840 0.425242 Fe\n0.340622 0.340622 0.924190 Fe\n0.341390 0.849381 0.170633 Fe\n0.340836 0.849621 0.671171 Fe\n0.849381 0.341390 0.170633 Fe\n0.849621 0.340836 0.671171 Fe\n0.659160 0.659160 0.074758 Fe\n0.659378 0.659378 0.575810 Fe\n0.658610 0.150619 0.329367 Fe\n0.659164 0.150379 0.828829 Fe\n0.150619 0.658610 0.329367 Fe\n0.150379 0.659164 0.828829 Fe\n0.903470 0.903470 0.452346 Fe\n0.904936 0.904936 0.952295 Fe\n0.096530 0.096530 0.047654 Fe\n0.095064 0.095064 0.547705 Fe\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Si\n0.000931 0.501205 0.999556 Si\n0.999069 0.498795 0.500444 Si\n0.498795 0.999069 0.500444 Si\n0.501205 0.000931 0.999556 Si\n",
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{
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"created_at": "2022-09-04T14:46:26.481347Z",
"structure_string": "Nd1 Ni2 Ge2\n1.0\n-2.072003 2.072003 4.938337\n2.072003 -2.072003 4.938337\n2.072003 2.072003 -4.938337\nNd Ni Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.631736 0.631736 0.000000 Ge\n0.368264 0.368264 0.000000 Ge\n",
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{
"id": "mp-1195358",
"created_at": "2022-09-04T14:42:17.509114Z",
"structure_string": "Ho12 Se6 O6 F12\n1.0\n6.690087 -11.587571 0.000000\n6.690087 11.587571 0.000000\n0.000000 0.000000 3.732729\nHo Se O F\n12 6 6 12\ndirect\n0.601856 0.485658 0.750000 Ho\n0.514342 0.116198 0.750000 Ho\n0.883802 0.398144 0.750000 Ho\n0.398144 0.514342 0.250000 Ho\n0.485658 0.883802 0.250000 Ho\n0.116198 0.601856 0.250000 Ho\n0.944965 0.711791 0.750000 Ho\n0.288209 0.233174 0.750000 Ho\n0.766826 0.055035 0.750000 Ho\n0.055035 0.288209 0.250000 Ho\n0.711791 0.766826 0.250000 Ho\n0.233174 0.944965 0.250000 Ho\n0.280751 0.793493 0.750000 Se\n0.206507 0.487258 0.750000 Se\n0.512742 0.719249 0.750000 Se\n0.719249 0.206507 0.250000 Se\n0.793493 0.512742 0.250000 Se\n0.487258 0.280751 0.250000 Se\n0.014185 0.587883 0.750000 O\n0.412117 0.426302 0.750000 O\n0.573698 0.985815 0.750000 O\n0.985815 0.412117 0.250000 O\n0.587883 0.573698 0.250000 O\n0.426302 0.014185 0.250000 O\n0.104635 0.899655 0.750000 F\n0.100345 0.204979 0.750000 F\n0.795021 0.895365 0.750000 F\n0.895365 0.100345 0.250000 F\n0.899655 0.795021 0.250000 F\n0.204979 0.104635 0.250000 F\n0.752668 0.686065 0.750000 F\n0.313935 0.066604 0.750000 F\n0.933396 0.247332 0.750000 F\n0.247332 0.313935 0.250000 F\n0.686065 0.933396 0.250000 F\n0.066604 0.752668 0.250000 F\n",
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{
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"structure_string": "Sn8 Te8 Pd8\n1.0\n6.684508 0.000000 0.000000\n0.000000 6.720364 0.000000\n0.000000 0.000000 13.091417\nSn Te Pd\n8 8 8\ndirect\n0.359187 0.182388 0.565262 Sn\n0.640813 0.817612 0.434738 Sn\n0.140813 0.817612 0.065262 Sn\n0.140813 0.682388 0.565262 Sn\n0.359187 0.317612 0.065262 Sn\n0.859187 0.317612 0.434738 Sn\n0.859187 0.182388 0.934738 Sn\n0.640813 0.682388 0.934738 Sn\n0.627983 0.052168 0.178355 Te\n0.127983 0.447832 0.821645 Te\n0.872017 0.552168 0.178355 Te\n0.372017 0.947832 0.821645 Te\n0.127983 0.052168 0.321645 Te\n0.872017 0.947832 0.678355 Te\n0.627983 0.447832 0.678355 Te\n0.372017 0.552168 0.321645 Te\n0.997104 0.677891 0.371703 Pd\n0.497104 0.677891 0.128297 Pd\n0.997104 0.822109 0.871703 Pd\n0.002896 0.322109 0.628297 Pd\n0.502896 0.322109 0.871703 Pd\n0.497104 0.822109 0.628297 Pd\n0.502896 0.177891 0.371703 Pd\n0.002896 0.177891 0.128297 Pd\n",
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{
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"structure_string": "Cu5 Ge2\n1.0\n6.690723 -2.056813 0.000000\n6.690723 2.056813 0.000000\n6.058433 0.000000 3.505945\nCu Ge\n5 2\ndirect\n0.744773 0.744773 0.744773 Cu\n0.258900 0.258900 0.258900 Cu\n0.875064 0.875064 0.875064 Cu\n0.128855 0.128855 0.128855 Cu\n0.621289 0.621289 0.621289 Cu\n0.004520 0.004520 0.004520 Ge\n0.491598 0.491598 0.491598 Ge\n",
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"density_atomic": 0.07254292901706232,
"volume": 96.49458734087756,
"volume_molar": 8.301485536355411,
"formula_full": "Cu5 Ge2",
"formula_reduced": "Cu5Ge2",
"formula_anonymous": "A2B5",
"energy": -29.263040250000003,
"energy_per_atom": -4.180434321428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.263040250000003,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0018807,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.538000Z",
"spacegroup": 160
},
{
"id": "mp-363",
"created_at": "2022-09-04T14:47:59.720274Z",
"structure_string": "Nb3 Ge6\n1.0\n2.506660 -4.341662 0.000000\n2.506660 4.341662 0.000000\n0.000000 0.000000 6.841712\nNb Ge\n3 6\ndirect\n0.000000 0.500000 0.166667 Nb\n0.500000 0.500000 0.833333 Nb\n0.500000 0.000000 0.500000 Nb\n0.835877 0.671753 0.500000 Ge\n0.164123 0.835877 0.833333 Ge\n0.671753 0.835877 0.166667 Ge\n0.164123 0.328247 0.500000 Ge\n0.835877 0.164123 0.833333 Ge\n0.328247 0.164123 0.166667 Ge\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Nb",
"Ge"
],
"chemical_system": "Ge-Nb",
"density": 7.967848181519302,
"density_atomic": 0.06043607949371581,
"volume": 148.9176676481112,
"volume_molar": 9.964479513642488,
"formula_full": "Nb3 Ge6",
"formula_reduced": "NbGe2",
"formula_anonymous": "AB2",
"energy": -61.13231537,
"energy_per_atom": -6.792479485555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -61.13231537,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0223149,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.682000Z",
"spacegroup": 180
}
]
}