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{
"id": "mp-1203867",
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{
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{
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{
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{
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"structure_string": "Nd2 Mn1 Fe3 Ge4\n1.0\n4.055625 0.000000 0.000000\n0.000000 4.055625 0.000000\n0.000000 0.000000 10.400694\nNd Mn Fe Ge\n2 1 3 4\ndirect\n0.000000 0.000000 0.994503 Nd\n0.500000 0.500000 0.505497 Nd\n0.000000 0.500000 0.250000 Mn\n0.500000 0.000000 0.750000 Fe\n0.500000 0.000000 0.250000 Fe\n0.000000 0.500000 0.750000 Fe\n0.500000 0.500000 0.123833 Ge\n0.000000 0.000000 0.636644 Ge\n0.000000 0.000000 0.376167 Ge\n0.500000 0.500000 0.863356 Ge\n",
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{
"id": "mp-1227447",
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"structure_string": "Fe30 Ge6 P6\n1.0\n-3.383321 -5.860084 0.030113\n-3.344773 5.837828 -0.015056\n0.028255 0.048939 -12.458600\nFe Ge P\n30 6 6\ndirect\n0.997407 0.000000 0.550127 Fe\n0.011936 0.000000 0.047273 Fe\n0.364062 0.000000 0.285551 Fe\n0.632868 0.639135 0.280339 Fe\n0.993733 0.360865 0.280339 Fe\n0.633220 0.000000 0.791554 Fe\n0.382339 0.378422 0.795873 Fe\n0.003917 0.621578 0.795873 Fe\n0.679760 0.000000 0.174185 Fe\n0.319243 0.330306 0.169416 Fe\n0.988937 0.669694 0.169416 Fe\n0.328737 0.000000 0.679791 Fe\n0.675087 0.672990 0.679714 Fe\n0.002097 0.327010 0.679714 Fe\n0.719168 0.000000 0.382677 Fe\n0.279242 0.282943 0.382353 Fe\n0.996298 0.717057 0.382353 Fe\n0.281837 0.000000 0.891454 Fe\n0.738784 0.737850 0.884562 Fe\n0.000934 0.262150 0.884562 Fe\n0.662880 0.331068 0.392484 Fe\n0.331812 0.668932 0.392484 Fe\n0.323435 0.654799 0.913584 Fe\n0.668637 0.345201 0.913584 Fe\n0.357587 0.000000 0.089270 Fe\n0.635475 0.618478 0.069131 Fe\n0.016997 0.381522 0.069131 Fe\n0.648714 0.000000 0.589610 Fe\n0.346801 0.349750 0.591906 Fe\n0.997051 0.650250 0.591906 Fe\n0.003616 0.000000 0.247773 Ge\n0.006499 0.000000 0.749524 Ge\n0.339128 0.000000 0.485806 Ge\n0.654374 0.653842 0.483523 Ge\n0.000531 0.346158 0.483523 Ge\n0.664228 0.000000 0.985388 Ge\n0.327986 0.333962 0.982511 P\n0.994024 0.666038 0.982511 P\n0.661884 0.336756 0.207937 P\n0.325127 0.663244 0.207937 P\n0.335901 0.668191 0.723676 P\n0.667710 0.331809 0.723676 P\n",
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{
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"structure_string": "Ca1 Yb4 Ru4 O14\n1.0\n6.435216 0.004459 3.722475\n2.149205 6.075537 3.722590\n0.006236 0.004555 7.434151\nCa Yb Ru O\n1 4 4 14\ndirect\n0.123557 0.125953 0.123553 Ca\n0.501362 0.996453 0.501349 Yb\n0.996125 0.501228 0.501559 Yb\n0.501569 0.501224 0.996133 Yb\n0.501327 0.500838 0.501318 Yb\n0.988845 0.533777 0.988851 Ru\n0.532603 0.989146 0.989353 Ru\n0.989336 0.989121 0.532642 Ru\n0.988594 0.988683 0.988580 Ru\n0.623794 0.624753 0.623932 O\n0.375661 0.375478 0.375540 O\n0.337298 0.912914 0.912311 O\n0.070607 0.680379 0.679589 O\n0.911597 0.338373 0.911600 O\n0.912300 0.912908 0.337315 O\n0.336716 0.337098 0.912805 O\n0.335836 0.913712 0.335833 O\n0.912808 0.337099 0.336714 O\n0.679581 0.680373 0.070606 O\n0.070863 0.070084 0.679102 O\n0.679136 0.070082 0.070853 O\n0.680370 0.070402 0.680349 O\n0.070486 0.679550 0.070483 O\n",
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{
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{
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{
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"structure_string": "Zr4 Mn4 Fe4\n1.0\n2.473143 -4.326735 0.000000\n2.473143 4.326735 0.000000\n0.000000 0.000000 8.058108\nZr Mn Fe\n4 4 4\ndirect\n0.333414 0.666586 0.315293 Zr\n0.666468 0.333532 0.188338 Zr\n0.666468 0.333532 0.811662 Zr\n0.333414 0.666586 0.684707 Zr\n0.663316 0.829453 0.000000 Mn\n0.170547 0.336684 0.000000 Mn\n0.999206 0.000794 0.254362 Mn\n0.999206 0.000794 0.745638 Mn\n0.830962 0.169038 0.500000 Fe\n0.340227 0.169848 0.500000 Fe\n0.830152 0.659773 0.500000 Fe\n0.168368 0.831632 0.000000 Fe\n",
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"id": "mp-1070369",
"created_at": "2022-09-04T14:45:29.221231Z",
"structure_string": "Nd1 Si3 Ir1\n1.0\n-2.131419 2.131419 4.941155\n2.131419 -2.131419 4.941155\n2.131419 2.131419 -4.941155\nNd Si Ir\n1 3 1\ndirect\n0.998936 0.998936 0.000000 Nd\n0.413933 0.413933 0.000000 Si\n0.263366 0.763366 0.500000 Si\n0.763366 0.263366 0.500000 Si\n0.654400 0.654400 0.000000 Ir\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Ir"
],
"chemical_system": "Ir-Nd-Si",
"density": 7.780571094782509,
"density_atomic": 0.055685723894365546,
"volume": 89.78962021729083,
"volume_molar": 10.814514634709345,
"formula_full": "Nd1 Si3 Ir1",
"formula_reduced": "NdSi3Ir",
"formula_anonymous": "ABC3",
"energy": -33.94409302,
"energy_per_atom": -6.788818603999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.94409302,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008546,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.316000Z",
"spacegroup": 107
}
]
}