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{
"id": "mp-1196534",
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"structure_string": "Mn20 Fe8 B4 C8\n1.0\n4.403352 0.000000 0.000000\n0.000000 6.762801 0.000000\n0.000000 0.000000 12.038457\nMn Fe B C\n20 8 4 8\ndirect\n0.752979 0.250000 0.093316 Mn\n0.252979 0.250000 0.406684 Mn\n0.247021 0.750000 0.906684 Mn\n0.747021 0.750000 0.593316 Mn\n0.558943 0.062088 0.691259 Mn\n0.058943 0.437912 0.808741 Mn\n0.441057 0.562088 0.308741 Mn\n0.941057 0.937912 0.191259 Mn\n0.441057 0.937912 0.308741 Mn\n0.941057 0.562088 0.191259 Mn\n0.558943 0.437912 0.691259 Mn\n0.058943 0.062088 0.808741 Mn\n0.752598 0.061839 0.475613 Mn\n0.252598 0.438161 0.024387 Mn\n0.247402 0.561839 0.524387 Mn\n0.747402 0.938161 0.975613 Mn\n0.247402 0.938161 0.524387 Mn\n0.747402 0.561839 0.975613 Mn\n0.752598 0.438161 0.475613 Mn\n0.252598 0.061839 0.024387 Mn\n0.549400 0.250000 0.870317 Fe\n0.049400 0.250000 0.629683 Fe\n0.450600 0.750000 0.129683 Fe\n0.950600 0.750000 0.370317 Fe\n0.768819 0.250000 0.298301 Fe\n0.268819 0.250000 0.201699 Fe\n0.231181 0.750000 0.701699 Fe\n0.731181 0.750000 0.798301 Fe\n0.959294 0.250000 0.941507 B\n0.459294 0.250000 0.558493 B\n0.040706 0.750000 0.058493 B\n0.540706 0.750000 0.441507 B\n0.526248 0.026737 0.153981 C\n0.026248 0.473263 0.346019 C\n0.473752 0.526737 0.846019 C\n0.973752 0.973263 0.653981 C\n0.473752 0.973263 0.846019 C\n0.973752 0.526737 0.653981 C\n0.526248 0.473263 0.153981 C\n0.026248 0.026737 0.346019 C\n",
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{
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"formula_full": "Dy2 Fe2 Si2 C1",
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"formula_anonymous": "AB2C2D2",
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{
"id": "mp-1104019",
"created_at": "2022-09-04T14:43:58.488130Z",
"structure_string": "Y6 Pd8\n1.0\n4.292358 -6.642859 0.000000\n4.292358 6.642859 0.000000\n-5.988137 0.000000 5.166635\nY Pd\n6 8\ndirect\n0.404365 0.024461 0.275193 Y\n0.024461 0.275193 0.404365 Y\n0.275193 0.404365 0.024461 Y\n0.595635 0.975539 0.724807 Y\n0.975539 0.724807 0.595635 Y\n0.724807 0.595635 0.975539 Y\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.229233 0.063280 0.551439 Pd\n0.063280 0.551439 0.229233 Pd\n0.551439 0.229233 0.063280 Pd\n0.770767 0.936720 0.448561 Pd\n0.936720 0.448561 0.770767 Pd\n0.448561 0.770767 0.936720 Pd\n",
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{
"id": "mp-1219064",
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"structure_string": "Sm1 Cu1 Ge1\n1.0\n2.134849 -3.697668 0.000000\n2.134849 3.697668 0.000000\n0.000000 0.000000 3.861626\nSm Cu Ge\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Sm\n0.666667 0.333333 0.500000 Cu\n0.000000 0.000000 0.500000 Ge\n",
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{
"id": "mp-1194579",
"created_at": "2022-09-04T14:47:57.792335Z",
"structure_string": "Dy12 Se6 O6 F12\n1.0\n6.715521 -11.631624 0.000000\n6.715521 11.631624 0.000000\n0.000000 0.000000 3.742139\nDy Se O F\n12 6 6 12\ndirect\n0.397914 0.883496 0.750000 Dy\n0.485582 0.602086 0.750000 Dy\n0.116504 0.514418 0.750000 Dy\n0.602086 0.116504 0.250000 Dy\n0.514418 0.397914 0.250000 Dy\n0.883496 0.485582 0.250000 Dy\n0.055193 0.766159 0.750000 Dy\n0.710965 0.944807 0.750000 Dy\n0.233841 0.289035 0.750000 Dy\n0.944807 0.233841 0.250000 Dy\n0.289035 0.055193 0.250000 Dy\n0.766159 0.710965 0.250000 Dy\n0.719052 0.512649 0.750000 Se\n0.793597 0.280948 0.750000 Se\n0.487351 0.206403 0.750000 Se\n0.280948 0.487351 0.250000 Se\n0.206403 0.719052 0.250000 Se\n0.512649 0.793597 0.250000 Se\n0.985752 0.573371 0.750000 O\n0.587619 0.014248 0.750000 O\n0.426629 0.412381 0.750000 O\n0.014248 0.426629 0.250000 O\n0.412381 0.985752 0.250000 O\n0.573371 0.587619 0.250000 O\n0.894011 0.792795 0.750000 F\n0.898784 0.105989 0.750000 F\n0.207205 0.101216 0.750000 F\n0.105989 0.207205 0.250000 F\n0.101216 0.894011 0.250000 F\n0.792795 0.898784 0.250000 F\n0.247522 0.933332 0.750000 F\n0.685810 0.752478 0.750000 F\n0.066668 0.314190 0.750000 F\n0.752478 0.066668 0.250000 F\n0.314190 0.247522 0.250000 F\n0.933332 0.685810 0.250000 F\n",
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"volume": 584.6150308784379,
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"formula_full": "Dy12 Se6 O6 F12",
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{
"id": "mp-1190787",
"created_at": "2022-09-04T14:47:00.419905Z",
"structure_string": "Er4 Mn4 B16\n1.0\n3.379304 0.000000 0.000000\n0.000000 5.879814 0.000000\n0.000000 0.000000 11.369139\nEr Mn B\n4 4 16\ndirect\n0.000000 0.626296 0.349580 Er\n0.000000 0.373704 0.650420 Er\n0.000000 0.126296 0.150420 Er\n0.000000 0.873704 0.849580 Er\n0.000000 0.628468 0.084152 Mn\n0.000000 0.371532 0.915848 Mn\n0.000000 0.128468 0.415848 Mn\n0.000000 0.871532 0.584152 Mn\n0.500000 0.782492 0.184309 B\n0.500000 0.217508 0.815691 B\n0.500000 0.282492 0.315691 B\n0.500000 0.717508 0.684309 B\n0.500000 0.862959 0.032300 B\n0.500000 0.137041 0.967700 B\n0.500000 0.362959 0.467700 B\n0.500000 0.637041 0.532300 B\n0.500000 0.887385 0.453620 B\n0.500000 0.112615 0.546380 B\n0.500000 0.387385 0.046380 B\n0.500000 0.612615 0.953620 B\n0.500000 0.975715 0.308799 B\n0.500000 0.024285 0.691201 B\n0.500000 0.475715 0.191201 B\n0.500000 0.524285 0.808799 B\n",
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{
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"structure_string": "Tb2 C1\n1.0\n6.304231 -1.805113 0.000000\n6.304231 1.805113 0.000000\n5.787366 0.000000 3.083529\nTb C\n2 1\ndirect\n0.739493 0.739493 0.739493 Tb\n0.260507 0.260507 0.260507 Tb\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "Sr1 Bi5 O9\n1.0\n4.065701 0.000000 0.000000\n-0.010188 6.894844 0.000000\n-2.012461 -1.426015 9.688117\nSr Bi O\n1 5 9\ndirect\n0.027309 0.000714 0.011643 Sr\n0.178944 0.416569 0.317864 Bi\n0.363803 0.101797 0.682754 Bi\n0.521715 0.502854 0.012710 Bi\n0.678763 0.876256 0.331186 Bi\n0.862405 0.604395 0.674294 Bi\n0.357601 0.433883 0.664473 O\n0.188088 0.092694 0.307037 O\n0.069283 0.380336 0.096759 O\n0.222841 0.737632 0.399824 O\n0.469733 0.149214 0.897094 O\n0.863598 0.940149 0.684185 O\n0.652823 0.516961 0.267117 O\n0.574910 0.832605 0.111793 O\n0.972041 0.638360 0.887664 O\n",
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{
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{
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{
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"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.329000Z",
"spacegroup": 194
},
{
"id": "mp-510426",
"created_at": "2022-09-04T14:42:23.182278Z",
"structure_string": "Ta4 Te16 Pd3\n1.0\n1.894282 10.948548 0.000000\n-1.894282 10.948548 0.000000\n0.000000 8.809254 15.820492\nTa Te Pd\n4 16 3\ndirect\n0.917219 0.917219 0.848921 Ta\n0.082781 0.082781 0.151079 Ta\n0.791837 0.791837 0.582937 Ta\n0.208163 0.208163 0.417063 Ta\n0.378972 0.378972 0.981712 Te\n0.621028 0.621028 0.018288 Te\n0.038463 0.038463 0.878818 Te\n0.961537 0.961537 0.121182 Te\n0.517549 0.517549 0.734778 Te\n0.482451 0.482451 0.265222 Te\n0.922848 0.922848 0.684525 Te\n0.077152 0.077152 0.315475 Te\n0.313752 0.313752 0.865002 Te\n0.686248 0.686248 0.134998 Te\n0.725335 0.725335 0.751885 Te\n0.274665 0.274665 0.248115 Te\n0.398516 0.398516 0.517875 Te\n0.601484 0.601484 0.482125 Te\n0.807566 0.807566 0.411620 Te\n0.192434 0.192434 0.588380 Te\n0.500000 0.500000 0.000000 Pd\n0.329031 0.329031 0.692425 Pd\n0.670969 0.670969 0.307575 Pd\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Ta",
"Te",
"Pd"
],
"chemical_system": "Pd-Ta-Te",
"density": 7.805559975312634,
"density_atomic": 0.035049085890213626,
"volume": 656.2225352194432,
"volume_molar": 17.182019465111065,
"formula_full": "Ta4 Te16 Pd3",
"formula_reduced": "Ta4Te16Pd3",
"formula_anonymous": "A3B4C16",
"energy": -127.79353306000002,
"energy_per_atom": -5.556240567826087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.04153306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.200000Z",
"spacegroup": 12
}
]
}