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{
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"structure_string": "Sc36 Te8\n1.0\n3.878589 -7.814611 0.000000\n3.878589 7.814611 0.000000\n0.000000 0.000000 17.359317\nSc Te\n36 8\ndirect\n0.349640 0.201576 0.869116 Sc\n0.798424 0.650360 0.869116 Sc\n0.650360 0.798424 0.369116 Sc\n0.201576 0.349640 0.369116 Sc\n0.600184 0.951664 0.641090 Sc\n0.048336 0.399816 0.641090 Sc\n0.399816 0.048336 0.141090 Sc\n0.951664 0.600184 0.141090 Sc\n0.734957 0.265043 0.794868 Sc\n0.265043 0.734957 0.294868 Sc\n0.575766 0.424234 0.431187 Sc\n0.424234 0.575766 0.931187 Sc\n0.614444 0.385556 0.021404 Sc\n0.385556 0.614444 0.521404 Sc\n0.232645 0.210140 0.560719 Sc\n0.789860 0.767355 0.560719 Sc\n0.767355 0.789860 0.060719 Sc\n0.210140 0.232645 0.060719 Sc\n0.984591 0.015409 0.715022 Sc\n0.015409 0.984591 0.215022 Sc\n0.930976 0.069024 0.924991 Sc\n0.069024 0.930976 0.424991 Sc\n0.475488 0.524512 0.701940 Sc\n0.524512 0.475488 0.201940 Sc\n0.135842 0.864158 0.987332 Sc\n0.864158 0.135842 0.487332 Sc\n0.459983 0.983458 0.449059 Sc\n0.016542 0.540017 0.449059 Sc\n0.540017 0.016542 0.949059 Sc\n0.983458 0.459983 0.949059 Sc\n0.225847 0.774153 0.806369 Sc\n0.774153 0.225847 0.306369 Sc\n0.674476 0.325524 0.578816 Sc\n0.325524 0.674476 0.078816 Sc\n0.180707 0.819293 0.584543 Sc\n0.819293 0.180707 0.084543 Sc\n0.381334 0.121695 0.703642 Te\n0.878305 0.618666 0.703642 Te\n0.618666 0.878305 0.203642 Te\n0.121695 0.381334 0.203642 Te\n0.627700 0.866568 0.805919 Te\n0.133432 0.372300 0.805919 Te\n0.372300 0.133432 0.305919 Te\n0.866568 0.627700 0.305919 Te\n",
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{
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"structure_string": "Li8 Fe12 Co4 O32\n1.0\n8.101068 0.000000 0.000000\n0.000000 8.101068 0.000000\n0.000000 0.000000 8.101068\nLi Fe Co O\n8 12 4 32\ndirect\n0.001310 0.001310 0.001310 Li\n0.248690 0.248690 0.248690 Li\n0.251310 0.751310 0.748690 Li\n0.498690 0.998690 0.501310 Li\n0.501310 0.498690 0.998690 Li\n0.748690 0.251310 0.751310 Li\n0.751310 0.748690 0.251310 Li\n0.998690 0.501310 0.498690 Li\n0.124365 0.125635 0.625000 Fe\n0.125000 0.375635 0.874365 Fe\n0.125635 0.625000 0.124365 Fe\n0.374365 0.375000 0.624365 Fe\n0.375000 0.624365 0.374365 Fe\n0.375635 0.874365 0.125000 Fe\n0.624365 0.374365 0.375000 Fe\n0.625000 0.124365 0.125635 Fe\n0.625635 0.875000 0.875635 Fe\n0.874365 0.125000 0.375635 Fe\n0.875000 0.875635 0.625635 Fe\n0.875635 0.625635 0.875000 Fe\n0.125000 0.875000 0.375000 Co\n0.375000 0.125000 0.875000 Co\n0.625000 0.625000 0.625000 Co\n0.875000 0.375000 0.125000 Co\n0.108026 0.108924 0.389383 O\n0.110617 0.891974 0.608924 O\n0.111378 0.611378 0.888622 O\n0.141076 0.141974 0.860617 O\n0.108924 0.389383 0.108026 O\n0.138622 0.361378 0.638622 O\n0.139383 0.641076 0.358026 O\n0.141974 0.860617 0.141076 O\n0.358026 0.139383 0.641076 O\n0.360617 0.358924 0.858026 O\n0.361378 0.638622 0.138622 O\n0.391076 0.610617 0.608026 O\n0.358924 0.858026 0.360617 O\n0.388622 0.388622 0.388622 O\n0.389383 0.108026 0.108924 O\n0.391974 0.891076 0.889383 O\n0.608026 0.391076 0.610617 O\n0.610617 0.608026 0.391076 O\n0.611378 0.888622 0.111378 O\n0.641076 0.358026 0.139383 O\n0.608924 0.110617 0.891974 O\n0.638622 0.138622 0.361378 O\n0.639383 0.858924 0.641974 O\n0.641974 0.639383 0.858924 O\n0.858026 0.360617 0.358924 O\n0.860617 0.141076 0.141974 O\n0.861378 0.861378 0.861378 O\n0.891076 0.889383 0.391974 O\n0.858924 0.641974 0.639383 O\n0.888622 0.111378 0.611378 O\n0.889383 0.391974 0.891076 O\n0.891974 0.608924 0.110617 O\n",
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{
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"created_at": "2022-09-04T14:39:34.627593Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n3.715692 0.000000 0.000000\n0.000000 13.212462 0.000000\n0.000000 0.000000 13.429014\nCa Sn S\n8 4 16\ndirect\n0.750000 0.395001 0.421652 Ca\n0.750000 0.895001 0.078348 Ca\n0.250000 0.604999 0.578348 Ca\n0.250000 0.104999 0.921652 Ca\n0.750000 0.354082 0.781434 Ca\n0.750000 0.854082 0.718566 Ca\n0.250000 0.645918 0.218566 Ca\n0.250000 0.145918 0.281434 Ca\n0.250000 0.372267 0.081128 Sn\n0.250000 0.872267 0.418872 Sn\n0.750000 0.627733 0.918872 Sn\n0.750000 0.127733 0.581128 Sn\n0.250000 0.201846 0.728952 S\n0.250000 0.701846 0.771048 S\n0.750000 0.798154 0.271048 S\n0.750000 0.298154 0.228952 S\n0.250000 0.038007 0.116150 S\n0.250000 0.538007 0.383850 S\n0.750000 0.961993 0.883850 S\n0.750000 0.461993 0.616150 S\n0.750000 0.271309 0.976962 S\n0.750000 0.771309 0.523038 S\n0.250000 0.728691 0.023038 S\n0.250000 0.228691 0.476962 S\n0.250000 0.481695 0.896168 S\n0.250000 0.981695 0.603832 S\n0.750000 0.518305 0.103832 S\n0.750000 0.018305 0.396168 S\n",
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{
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"structure_string": "Li2 Sn2 P4 O14\n1.0\n6.662964 0.000000 0.000000\n1.007890 6.660758 0.000000\n1.079737 2.574756 6.223671\nLi Sn P O\n2 2 4 14\ndirect\n0.881388 0.339407 0.143379 Li\n0.118612 0.660593 0.856621 Li\n0.674885 0.112750 0.747709 Sn\n0.325115 0.887250 0.252291 Sn\n0.847298 0.774816 0.234465 P\n0.607941 0.648687 0.676449 P\n0.392059 0.351313 0.323551 P\n0.152702 0.225184 0.765535 P\n0.012330 0.083388 0.729066 O\n0.949623 0.621771 0.130365 O\n0.741136 0.622515 0.463369 O\n0.724854 0.787772 0.741956 O\n0.665158 0.931169 0.113677 O\n0.605712 0.412626 0.835888 O\n0.607595 0.247471 0.388069 O\n0.392405 0.752529 0.611931 O\n0.394288 0.587374 0.164112 O\n0.334842 0.068831 0.886323 O\n0.275146 0.212228 0.258044 O\n0.258864 0.377485 0.536631 O\n0.050377 0.378229 0.869635 O\n0.987670 0.916612 0.270934 O\n",
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{
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"structure_string": "Li1 Hf8 N8 O4\n1.0\n5.483405 -0.041803 0.056802\n2.778121 -4.700158 0.059527\n2.627236 1.603149 -10.086678\nLi Hf N O\n1 8 8 4\ndirect\n0.042497 0.472967 0.500769 Li\n0.143199 0.421880 0.259223 Hf\n0.120372 0.921120 0.779635 Hf\n0.356405 0.351874 0.960028 Hf\n0.643540 0.199071 0.537466 Hf\n0.363234 0.830168 0.464199 Hf\n0.818248 0.090447 0.224370 Hf\n0.632456 0.685457 0.038655 Hf\n0.828020 0.586427 0.741428 Hf\n0.451892 0.127704 0.375520 N\n0.548655 0.367550 0.120359 N\n0.245430 0.573086 0.628608 N\n0.771116 0.412565 0.383099 N\n0.443359 0.640671 0.875413 N\n0.948702 0.675699 0.122106 N\n0.973089 0.182443 0.620958 N\n0.743423 0.934242 0.881309 N\n0.235574 0.058490 0.133833 O\n0.072682 0.788190 0.379014 O\n0.047357 0.318572 0.879829 O\n0.592136 0.856521 0.613199 O\n",
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{
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"id": "mp-1186620",
"created_at": "2022-09-04T14:39:42.464100Z",
"structure_string": "Pm2 Mg4\n1.0\n0.000000 4.320728 4.320728\n4.320728 0.000000 4.320728\n4.320728 4.320728 0.000000\nPm Mg\n2 4\ndirect\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Pm\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.625000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pm",
"Mg"
],
"chemical_system": "Mg-Pm",
"density": 3.985713709644102,
"density_atomic": 0.03719208046614325,
"volume": 161.3246671011569,
"volume_molar": 16.1919975557218,
"formula_full": "Pm2 Mg4",
"formula_reduced": "PmMg2",
"formula_anonymous": "AB2",
"energy": -16.46756016,
"energy_per_atom": -2.74459336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.46756016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.916000Z",
"spacegroup": 227
},
{
"id": "mp-1212865",
"created_at": "2022-09-04T14:39:42.489079Z",
"structure_string": "Dy4 Cr4 Sb12\n1.0\n6.035755 0.000000 0.000000\n0.000000 6.202342 0.000000\n0.000000 0.000000 12.765264\nDy Cr Sb\n4 4 12\ndirect\n0.250000 0.505405 0.309133 Dy\n0.750000 0.494595 0.690867 Dy\n0.250000 0.005405 0.690867 Dy\n0.750000 0.994595 0.309133 Dy\n0.000000 0.750000 0.903382 Cr\n0.000000 0.250000 0.096618 Cr\n0.500000 0.250000 0.096618 Cr\n0.500000 0.750000 0.903382 Cr\n0.000000 0.750000 0.502110 Sb\n0.000000 0.250000 0.497890 Sb\n0.500000 0.250000 0.497890 Sb\n0.500000 0.750000 0.502110 Sb\n0.250000 0.600903 0.063778 Sb\n0.750000 0.399097 0.936222 Sb\n0.250000 0.100903 0.936222 Sb\n0.750000 0.899097 0.063778 Sb\n0.250000 0.996919 0.225818 Sb\n0.750000 0.003081 0.774182 Sb\n0.250000 0.496919 0.774182 Sb\n0.750000 0.503081 0.225818 Sb\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Dy",
"Cr",
"Sb"
],
"chemical_system": "Cr-Dy-Sb",
"density": 8.058464254639125,
"density_atomic": 0.041851678663225284,
"volume": 477.87808371886956,
"volume_molar": 14.389245431370483,
"formula_full": "Dy4 Cr4 Sb12",
"formula_reduced": "DyCrSb3",
"formula_anonymous": "ABC3",
"energy": -117.13971919,
"energy_per_atom": -5.856985959499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.83571919,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.3916948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.045000Z",
"spacegroup": 57
}
]
}