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{
"id": "mp-1072655",
"created_at": "2022-09-04T14:47:04.496962Z",
"structure_string": "Zr2 Cu4\n1.0\n2.345155 -4.276204 0.000000\n2.345155 4.276204 0.000000\n0.000000 0.000000 4.638390\nZr Cu\n2 4\ndirect\n0.234170 0.234170 0.750000 Zr\n0.765830 0.765830 0.250000 Zr\n0.536158 0.897970 0.750000 Cu\n0.897970 0.536158 0.750000 Cu\n0.102030 0.463842 0.250000 Cu\n0.463842 0.102030 0.250000 Cu\n",
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{
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"formula_full": "Ga1 Fe4 Co8 Si3",
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{
"id": "mp-1208359",
"created_at": "2022-09-04T14:47:18.953389Z",
"structure_string": "Tb4 Si4 Ni4\n1.0\n4.197465 0.000000 0.000000\n0.000000 6.940984 0.000000\n0.000000 0.000000 7.187211\nTb Si Ni\n4 4 4\ndirect\n0.250000 0.487468 0.195724 Tb\n0.750000 0.512532 0.804276 Tb\n0.750000 0.012532 0.695724 Tb\n0.250000 0.987468 0.304276 Tb\n0.250000 0.803568 0.903537 Si\n0.750000 0.196432 0.096463 Si\n0.750000 0.696432 0.403537 Si\n0.250000 0.303568 0.596463 Si\n0.250000 0.659169 0.575409 Ni\n0.750000 0.340831 0.424591 Ni\n0.750000 0.840831 0.075409 Ni\n0.250000 0.159169 0.924591 Ni\n",
"nsites": 12,
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"formula_full": "Tb4 Si4 Ni4",
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{
"id": "mp-12323",
"created_at": "2022-09-04T14:40:56.345852Z",
"structure_string": "Na2 Sm4 Ir2 O12\n1.0\n5.937476 0.000000 0.000000\n0.000000 5.505024 0.000000\n0.000000 5.329570 7.977384\nNa Sm Ir O\n2 4 2 12\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.074745 0.778347 0.744892 Sm\n0.574745 0.221653 0.755108 Sm\n0.425255 0.778347 0.244892 Sm\n0.925255 0.221653 0.255108 Sm\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.717310 0.734140 0.426175 O\n0.217310 0.265860 0.073825 O\n0.282690 0.265860 0.573825 O\n0.782690 0.734140 0.926175 O\n0.056998 0.601779 0.267950 O\n0.556998 0.398221 0.232050 O\n0.943002 0.398221 0.732050 O\n0.443002 0.601779 0.767950 O\n0.326567 0.853738 0.944894 O\n0.826567 0.146262 0.555106 O\n0.673433 0.146262 0.055106 O\n0.173433 0.853738 0.444894 O\n",
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{
"id": "mp-1336",
"created_at": "2022-09-04T14:47:22.477978Z",
"structure_string": "Pd2 O2\n1.0\n3.095951 0.000000 0.000000\n0.000000 3.095951 0.000000\n0.000000 0.000000 5.442299\nPd O\n2 2\ndirect\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n",
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{
"id": "mp-1188578",
"created_at": "2022-09-04T14:44:56.629941Z",
"structure_string": "La10 Cu2 Pb6\n1.0\n4.877343 -8.447806 0.000000\n4.877343 8.447806 0.000000\n0.000000 0.000000 7.134077\nLa Cu Pb\n10 2 6\ndirect\n0.747560 0.747560 0.750000 La\n0.252440 0.000000 0.750000 La\n0.000000 0.252440 0.750000 La\n0.252440 0.252440 0.250000 La\n0.747560 0.000000 0.250000 La\n0.000000 0.747560 0.250000 La\n0.666667 0.333333 0.000000 La\n0.333333 0.666667 0.000000 La\n0.333333 0.666667 0.500000 La\n0.666667 0.333333 0.500000 La\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.394345 0.394345 0.750000 Pb\n0.605655 0.000000 0.750000 Pb\n0.000000 0.605655 0.750000 Pb\n0.605655 0.605655 0.250000 Pb\n0.394345 0.000000 0.250000 Pb\n0.000000 0.394345 0.250000 Pb\n",
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"density": 7.7939990768966645,
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"volume": 587.8885727900555,
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"formula_full": "La10 Cu2 Pb6",
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{
"id": "mp-1185892",
"created_at": "2022-09-04T14:42:09.696922Z",
"structure_string": "Mg1 Mn1 Pd2\n1.0\n0.000000 3.145246 3.145246\n3.145246 0.000000 3.145246\n3.145246 3.145246 0.000000\nMg Mn Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"formula_full": "Mg1 Mn1 Pd2",
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{
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"created_at": "2022-09-04T14:39:43.956920Z",
"structure_string": "Li2 Sn1 Au1\n1.0\n0.000000 3.274383 3.274383\n3.274383 0.000000 3.274383\n3.274383 3.274383 0.000000\nLi Sn Au\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Au\n",
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{
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{
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{
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{
"id": "mp-685871",
"created_at": "2022-09-04T14:41:05.717385Z",
"structure_string": "Pr4 Fe20 Sb60\n1.0\n13.730072 -6.467501 0.000000\n13.730072 6.467501 0.000000\n10.683579 0.000000 10.779823\nPr Fe Sb\n4 20 60\ndirect\n0.200257 0.200257 0.200257 Pr\n0.399956 0.399956 0.399956 Pr\n0.600044 0.600044 0.600044 Pr\n0.799743 0.799743 0.799743 Pr\n0.100944 0.100944 0.100944 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.300097 0.300097 0.300097 Fe\n0.697102 0.201858 0.201995 Fe\n0.201995 0.697102 0.201858 Fe\n0.600174 0.599837 0.100370 Fe\n0.500000 0.500000 0.500000 Fe\n0.899630 0.399826 0.400163 Fe\n0.400163 0.899630 0.399826 Fe\n0.798142 0.798005 0.302898 Fe\n0.699903 0.699903 0.699903 Fe\n0.100370 0.600174 0.599837 Fe\n0.599837 0.100370 0.600174 Fe\n0.000000 0.000000 0.500000 Fe\n0.899056 0.899056 0.899056 Fe\n0.302898 0.798142 0.798005 Fe\n0.798005 0.302898 0.798142 Fe\n0.201858 0.201995 0.697102 Fe\n0.399826 0.400163 0.899630 Fe\n0.502235 0.165074 0.002091 Sb\n0.263130 0.437032 0.099868 Sb\n0.193938 0.704182 0.034071 Sb\n0.499475 0.336194 0.165105 Sb\n0.434615 0.597513 0.099695 Sb\n0.231786 0.902066 0.062128 Sb\n0.700297 0.365721 0.202466 Sb\n0.463648 0.635135 0.300328 Sb\n0.965101 0.299764 0.136050 Sb\n0.765727 0.602482 0.100345 Sb\n0.397518 0.899655 0.234273 Sb\n0.700236 0.863950 0.034899 Sb\n0.699672 0.536352 0.364865 Sb\n0.002091 0.502235 0.165074 Sb\n0.634279 0.797534 0.299703 Sb\n0.437032 0.099868 0.263130 Sb\n0.937872 0.768214 0.097934 Sb\n0.900305 0.565385 0.402487 Sb\n0.704182 0.034071 0.193938 Sb\n0.663806 0.834895 0.500525 Sb\n0.165105 0.499475 0.336194 Sb\n0.965929 0.806062 0.295818 Sb\n0.597513 0.099695 0.434615 Sb\n0.902066 0.062128 0.231786 Sb\n0.900132 0.736870 0.562968 Sb\n0.202466 0.700297 0.365721 Sb\n0.834926 0.997909 0.497765 Sb\n0.635135 0.300328 0.463648 Sb\n0.136050 0.965101 0.299764 Sb\n0.100345 0.765727 0.602482 Sb\n0.899655 0.234273 0.397518 Sb\n0.863950 0.034899 0.700236 Sb\n0.364865 0.699672 0.536352 Sb\n0.165074 0.002091 0.502235 Sb\n0.797534 0.299703 0.634279 Sb\n0.099868 0.263130 0.437032 Sb\n0.097934 0.937872 0.768214 Sb\n0.402487 0.900305 0.565385 Sb\n0.034071 0.193938 0.704182 Sb\n0.834895 0.500525 0.663806 Sb\n0.336194 0.165105 0.499475 Sb\n0.295818 0.965929 0.806062 Sb\n0.099695 0.434615 0.597513 Sb\n0.062128 0.231786 0.902066 Sb\n0.562968 0.900132 0.736870 Sb\n0.365721 0.202466 0.700297 Sb\n0.997909 0.497765 0.834926 Sb\n0.300328 0.463648 0.635135 Sb\n0.299764 0.136050 0.965101 Sb\n0.602482 0.100345 0.765727 Sb\n0.234273 0.397518 0.899655 Sb\n0.034899 0.700236 0.863950 Sb\n0.536352 0.364865 0.699672 Sb\n0.299703 0.634279 0.797534 Sb\n0.768214 0.097934 0.937872 Sb\n0.565385 0.402487 0.900305 Sb\n0.500525 0.663806 0.834895 Sb\n0.806062 0.295818 0.965929 Sb\n0.736870 0.562968 0.900132 Sb\n0.497765 0.834926 0.997909 Sb\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Pr",
"Fe",
"Sb"
],
"chemical_system": "Fe-Pr-Sb",
"density": 7.794188031187314,
"density_atomic": 0.04387613269046843,
"volume": 1914.4804897138986,
"volume_molar": 13.72532260872718,
"formula_full": "Pr4 Fe20 Sb60",
"formula_reduced": "Pr(FeSb3)5",
"formula_anonymous": "AB5C15",
"energy": -460.91147827,
"energy_per_atom": -5.48704140797619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.39147827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8571739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.453000Z",
"spacegroup": 148
}
]
}