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{
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{
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{
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{
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{
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"structure_string": "Li4 Ni6 Te2 O16\n1.0\n2.951100 -5.118606 0.006367\n9.084466 5.252120 0.099389\n0.004187 -3.415985 4.819190\nLi Ni Te O\n4 6 2 16\ndirect\n0.932481 0.201912 0.133341 Li\n0.431200 0.702017 0.134675 Li\n0.568748 0.298111 0.865366 Li\n0.067495 0.798137 0.866634 Li\n0.499913 0.000019 0.500039 Ni\n0.000001 0.500049 0.000190 Ni\n0.500215 0.999938 0.999784 Ni\n0.499920 0.500002 0.500153 Ni\n0.000031 0.000071 0.499976 Ni\n0.999939 0.499899 0.500074 Ni\n0.751635 0.750014 0.498220 Te\n0.248410 0.249986 0.501662 Te\n0.874075 0.405586 0.256825 O\n0.351068 0.905645 0.280331 O\n0.649036 0.094392 0.719550 O\n0.125827 0.594362 0.743431 O\n0.639722 0.630136 0.722669 O\n0.134483 0.127929 0.723506 O\n0.642618 0.629696 0.262590 O\n0.132860 0.129758 0.272547 O\n0.095329 0.627817 0.262329 O\n0.592389 0.130049 0.270043 O\n0.407643 0.869942 0.729819 O\n0.904719 0.372155 0.737680 O\n0.867124 0.870225 0.727364 O\n0.357346 0.370204 0.737363 O\n0.865481 0.872081 0.276492 O\n0.360290 0.369865 0.277346 O\n",
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{
"id": "mp-21049",
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"structure_string": "Gd2 Mg4\n1.0\n0.000000 4.256695 4.256695\n4.256695 0.000000 4.256695\n4.256695 4.256695 0.000000\nGd Mg\n2 4\ndirect\n0.250000 0.250000 0.250000 Gd\n0.000000 0.000000 0.000000 Gd\n0.625000 0.625000 0.125000 Mg\n0.625000 0.125000 0.625000 Mg\n0.625000 0.625000 0.625000 Mg\n0.125000 0.625000 0.625000 Mg\n",
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{
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"structure_string": "Si6\n1.0\n6.887153 0.000000 0.000000\n-3.443577 5.964449 0.000000\n0.000000 0.000000 2.464314\nSi\n6\ndirect\n0.145393 0.718647 0.000000 Si\n0.281353 0.426746 0.000000 Si\n0.573254 0.854607 0.000000 Si\n0.854607 0.281353 0.000000 Si\n0.718647 0.573254 0.000000 Si\n0.426746 0.145393 0.000000 Si\n",
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{
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"structure_string": "Tb10 Si6\n1.0\n4.246529 -7.355204 0.000000\n4.246529 7.355204 0.000000\n0.000000 0.000000 6.414402\nTb Si\n10 6\ndirect\n0.000000 0.756597 0.750000 Tb\n0.000000 0.243403 0.250000 Tb\n0.756597 0.756597 0.250000 Tb\n0.756597 0.000000 0.750000 Tb\n0.243403 0.243403 0.750000 Tb\n0.243403 0.000000 0.250000 Tb\n0.333333 0.666667 0.500000 Tb\n0.666667 0.333333 0.000000 Tb\n0.666667 0.333333 0.500000 Tb\n0.333333 0.666667 0.000000 Tb\n0.394404 0.000000 0.750000 Si\n0.394404 0.394404 0.250000 Si\n0.000000 0.605596 0.250000 Si\n0.000000 0.394404 0.750000 Si\n0.605596 0.605596 0.750000 Si\n0.605596 0.000000 0.250000 Si\n",
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{
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"structure_string": "La30 Ge18 P2\n1.0\n7.871813 -13.634381 0.000000\n7.871813 13.634381 0.000000\n0.000000 0.000000 6.978099\nLa Ge P\n30 18 2\ndirect\n0.581475 0.418525 0.255745 La\n0.581475 0.162949 0.255745 La\n0.418525 0.581475 0.755745 La\n0.837051 0.418525 0.255745 La\n0.418525 0.837051 0.755745 La\n0.162949 0.581475 0.755745 La\n0.341033 0.017055 0.005580 La\n0.982945 0.323978 0.005580 La\n0.658967 0.982945 0.505580 La\n0.982945 0.658967 0.005580 La\n0.676022 0.658967 0.005580 La\n0.017055 0.676022 0.505580 La\n0.676022 0.017055 0.005580 La\n0.017055 0.341033 0.505580 La\n0.323978 0.341033 0.505580 La\n0.323978 0.982945 0.505580 La\n0.341033 0.323978 0.005580 La\n0.658967 0.676022 0.505580 La\n0.917763 0.082237 0.280507 La\n0.917763 0.835526 0.280507 La\n0.082237 0.917763 0.780507 La\n0.164474 0.082237 0.280507 La\n0.082237 0.164474 0.780507 La\n0.835526 0.917763 0.780507 La\n0.248837 0.751163 0.228735 La\n0.248837 0.497675 0.228735 La\n0.751163 0.248837 0.728735 La\n0.502325 0.751163 0.228735 La\n0.751163 0.502325 0.728735 La\n0.497675 0.248837 0.728735 La\n0.800863 0.199137 0.289371 Ge\n0.800863 0.601726 0.289371 Ge\n0.199137 0.800863 0.789371 Ge\n0.398274 0.199137 0.289371 Ge\n0.199137 0.398274 0.789371 Ge\n0.601726 0.800863 0.789371 Ge\n0.130196 0.869804 0.228265 Ge\n0.130196 0.260392 0.228265 Ge\n0.869804 0.130196 0.728265 Ge\n0.739608 0.869804 0.228265 Ge\n0.869804 0.739608 0.728265 Ge\n0.260392 0.130196 0.728265 Ge\n0.465876 0.534124 0.243076 Ge\n0.465876 0.931753 0.243076 Ge\n0.534124 0.465876 0.743076 Ge\n0.068247 0.534124 0.243076 Ge\n0.534124 0.068247 0.743076 Ge\n0.931753 0.465876 0.743076 Ge\n0.333333 0.666667 0.993703 P\n0.666667 0.333333 0.493703 P\n",
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{
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"structure_string": "Li14 Mg1 Co13 O28\n1.0\n7.532558 0.000000 0.000000\n-2.151694 7.787660 0.000000\n-2.152559 -2.617941 7.867675\nLi Mg Co O\n14 1 13 28\ndirect\n0.930195 0.286436 0.215120 Li\n0.856597 0.071474 0.428365 Li\n0.642014 0.428963 0.072947 Li\n0.785313 0.856661 0.642815 Li\n0.571389 0.214773 0.285874 Li\n0.286289 0.357362 0.143283 Li\n0.500000 0.000000 0.500000 Li\n0.713711 0.642638 0.856717 Li\n0.214687 0.143339 0.357185 Li\n0.428611 0.785227 0.714126 Li\n0.000000 0.500000 0.000000 Li\n0.357986 0.571037 0.927053 Li\n0.143403 0.928526 0.571635 Li\n0.069805 0.713564 0.784880 Li\n0.500000 0.500000 0.500000 Mg\n0.928319 0.785754 0.214205 Co\n0.642798 0.928323 0.070925 Co\n0.857032 0.571386 0.428506 Co\n0.785274 0.357167 0.642895 Co\n0.571514 0.714417 0.285792 Co\n0.714136 0.142563 0.857018 Co\n0.285864 0.857437 0.142982 Co\n0.214726 0.642833 0.357105 Co\n0.000000 0.000000 0.000000 Co\n0.428486 0.285583 0.714208 Co\n0.142968 0.428614 0.571494 Co\n0.357202 0.071677 0.929075 Co\n0.071681 0.214246 0.785795 Co\n0.938906 0.554812 0.230553 O\n0.918374 0.017550 0.197953 O\n0.866214 0.339300 0.445178 O\n0.633564 0.160448 0.055010 O\n0.653202 0.697260 0.087814 O\n0.847839 0.804073 0.412559 O\n0.790979 0.594624 0.633704 O\n0.989997 0.232057 0.983178 O\n0.585410 0.480896 0.291135 O\n0.796902 0.125548 0.659978 O\n0.562012 0.946350 0.268076 O\n0.275895 0.089588 0.127242 O\n0.704519 0.374919 0.841468 O\n0.490121 0.745122 0.483188 O\n0.509879 0.254878 0.516812 O\n0.724105 0.910412 0.872758 O\n0.295481 0.625081 0.158532 O\n0.437988 0.053650 0.731924 O\n0.414590 0.519104 0.708865 O\n0.010003 0.767943 0.016822 O\n0.209021 0.405376 0.366296 O\n0.203098 0.874452 0.340022 O\n0.346798 0.302740 0.912186 O\n0.366436 0.839552 0.944990 O\n0.152161 0.195927 0.587441 O\n0.133786 0.660700 0.554822 O\n0.061094 0.445188 0.769447 O\n0.081626 0.982450 0.802047 O\n",
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"created_at": "2022-09-04T14:45:55.517884Z",
"structure_string": "Ce2 Al2 Co15\n1.0\n6.275386 0.024671 0.797506\n0.705656 6.235634 0.797506\n0.027511 0.024671 6.325799\nCe Al Co\n2 2 15\ndirect\n0.354283 0.354283 0.354283 Ce\n0.645717 0.645717 0.645717 Ce\n0.105549 0.105549 0.105549 Al\n0.894451 0.894451 0.894451 Al\n0.000000 0.285947 0.714053 Co\n0.351191 0.351191 0.853316 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.285947 0.714053 0.000000 Co\n0.714053 0.000000 0.285947 Co\n0.000000 0.714053 0.285947 Co\n0.714053 0.285947 0.000000 Co\n0.853316 0.351191 0.351191 Co\n0.285947 0.000000 0.714053 Co\n0.648809 0.146684 0.648809 Co\n0.648809 0.648809 0.146684 Co\n0.146684 0.648809 0.648809 Co\n0.351191 0.853316 0.351191 Co\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Co"
],
"chemical_system": "Al-Ce-Co",
"density": 8.183776542641077,
"density_atomic": 0.07686739540514173,
"volume": 247.17892286915023,
"volume_molar": 7.834454033806346,
"formula_full": "Ce2 Al2 Co15",
"formula_reduced": "Ce2Al2Co15",
"formula_anonymous": "A2B2C15",
"energy": -129.16858691,
"energy_per_atom": -6.798346679473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.16858691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.3703892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.167000Z",
"spacegroup": 166
},
{
"id": "mp-1093826",
"created_at": "2022-09-04T14:45:55.504123Z",
"structure_string": "Hf2 Fe1 Rh1\n1.0\n-4.436549 5.223461 7.271379\n4.436549 -5.223461 7.271379\n4.436549 5.223461 -7.271379\nHf Fe Rh\n2 1 1\ndirect\n0.000000 0.238246 0.238246 Hf\n0.000000 0.761754 0.761754 Hf\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Fe",
"Rh"
],
"chemical_system": "Fe-Hf-Rh",
"density": 1.2705492426340865,
"density_atomic": 0.005934437761038397,
"volume": 674.0318394206374,
"volume_molar": 101.4778653428199,
"formula_full": "Hf2 Fe1 Rh1",
"formula_reduced": "Hf2FeRh",
"formula_anonymous": "ABC2",
"energy": -23.62952794,
"energy_per_atom": -5.907381985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.62952794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1721724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.142000Z",
"spacegroup": 71
}
]
}