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{
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{
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{
"id": "mp-1216398",
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{
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"structure_string": "Y10 Fe4 Te4\n1.0\n1.981128 -7.572957 0.000000\n1.981128 7.572957 0.000000\n0.000000 0.000000 15.250443\nY Fe Te\n10 4 4\ndirect\n0.961893 0.038107 0.380683 Y\n0.038107 0.961893 0.619317 Y\n0.038107 0.961893 0.880683 Y\n0.961893 0.038107 0.119317 Y\n0.742797 0.257203 0.628690 Y\n0.257203 0.742797 0.371310 Y\n0.257203 0.742797 0.128690 Y\n0.742797 0.257203 0.871310 Y\n0.396712 0.603288 0.750000 Y\n0.603288 0.396712 0.250000 Y\n0.830156 0.169844 0.250000 Fe\n0.169844 0.830156 0.750000 Fe\n0.405829 0.594171 0.250000 Fe\n0.594171 0.405829 0.750000 Fe\n0.617702 0.382298 0.039505 Te\n0.382298 0.617702 0.960495 Te\n0.382298 0.617702 0.539505 Te\n0.617702 0.382298 0.460495 Te\n",
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{
"id": "mp-1208815",
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"structure_string": "U4 Pb8\n1.0\n8.667255 0.000000 0.000000\n0.000000 8.667255 0.000000\n-4.333628 -4.333628 6.204727\nU Pb\n4 8\ndirect\n0.125000 0.875000 0.250000 U\n0.125000 0.375000 0.250000 U\n0.625000 0.875000 0.750000 U\n0.125000 0.875000 0.750000 U\n0.402346 0.596221 0.804692 Pb\n0.402346 0.208471 0.804692 Pb\n0.458471 0.152346 0.304692 Pb\n0.847654 0.541529 0.695308 Pb\n0.847654 0.153779 0.695308 Pb\n0.846221 0.152346 0.304692 Pb\n0.791529 0.597654 0.195308 Pb\n0.403779 0.597654 0.195308 Pb\n",
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"elements": [
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{
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"structure_string": "Sm8 Co2\n1.0\n0.000000 5.387615 5.387615\n5.387615 0.000000 5.387615\n5.387615 5.387615 0.000000\nSm Co\n8 2\ndirect\n0.385218 0.385218 0.385218 Sm\n0.385218 0.385218 0.844346 Sm\n0.385218 0.844346 0.385218 Sm\n0.864782 0.864782 0.405654 Sm\n0.864782 0.864782 0.864782 Sm\n0.844346 0.385218 0.385218 Sm\n0.864782 0.405654 0.864782 Sm\n0.405654 0.864782 0.864782 Sm\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n",
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{
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"structure_string": "Sr1 Nb1 Fe1 O6\n1.0\n-2.792417 2.792417 3.986086\n2.792417 -2.792417 3.986086\n2.792417 2.792417 -3.986086\nSr Nb Fe O\n1 1 1 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Fe\n0.250665 0.250665 0.000000 O\n0.728775 0.770013 0.495610 O\n0.749335 0.749335 0.000000 O\n0.229987 0.725597 0.958762 O\n0.766835 0.271225 0.041238 O\n0.274403 0.233165 0.504390 O\n",
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"formula_full": "Sr1 Nb1 Fe1 O6",
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{
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{
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"structure_string": "Li1 Y2 Zn1\n1.0\n-6.039881 6.051563 8.556729\n6.039881 -6.051563 8.556729\n6.039881 6.051563 -8.556729\nLi Y Zn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.262781 0.262781 Y\n0.000000 0.737219 0.737219 Y\n0.000000 0.500000 0.500000 Zn\n",
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{
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"structure_string": "Li4 Fe4 Si8 O22\n1.0\n9.621318 0.000000 0.000000\n-0.984897 7.592467 0.000000\n-1.451341 -2.738361 6.361842\nLi Fe Si O\n4 4 8 22\ndirect\n0.910891 0.436312 0.588220 Li\n0.374325 0.446327 0.617366 Li\n0.625675 0.553673 0.382634 Li\n0.089109 0.563688 0.411780 Li\n0.668868 0.244977 0.773897 Fe\n0.112088 0.210247 0.655839 Fe\n0.887912 0.789753 0.344161 Fe\n0.331132 0.755023 0.226103 Fe\n0.247231 0.051175 0.367981 Si\n0.952712 0.239736 0.223776 Si\n0.527533 0.233192 0.223753 Si\n0.779843 0.600273 0.974164 Si\n0.220157 0.399727 0.025836 Si\n0.472467 0.766808 0.776247 Si\n0.047288 0.760264 0.776224 Si\n0.752769 0.948825 0.632019 Si\n0.816127 0.124759 0.647598 O\n0.409530 0.079339 0.260596 O\n0.339270 0.149746 0.588755 O\n0.025500 0.088392 0.243534 O\n0.695062 0.193050 0.132807 O\n0.355688 0.276898 0.043346 O\n0.650036 0.448322 0.817819 O\n0.622922 0.359559 0.414341 O\n0.141618 0.409463 0.803292 O\n0.003981 0.313214 0.055777 O\n0.063784 0.349534 0.432739 O\n0.936216 0.650466 0.567261 O\n0.996019 0.686786 0.944223 O\n0.858382 0.590537 0.196708 O\n0.377078 0.640441 0.585659 O\n0.349964 0.551678 0.182181 O\n0.644312 0.723102 0.956654 O\n0.304938 0.806950 0.867193 O\n0.974500 0.911608 0.756466 O\n0.660730 0.850254 0.411245 O\n0.590470 0.920661 0.739404 O\n0.183873 0.875241 0.352402 O\n",
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"volume": 253.38433336585018,
"volume_molar": 6.935982372308701,
"formula_full": "Tb6 Fe2 B14",
"formula_reduced": "Tb3FeB7",
"formula_anonymous": "AB3C7",
"energy": -150.7603121,
"energy_per_atom": -6.852741459090908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.7603121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.649000Z",
"spacegroup": 63
}
]
}