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{
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{
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"structure_string": "La18 In10 S42\n1.0\n8.169851 -8.914720 0.000000\n8.169851 8.914720 0.000000\n-1.557650 0.000000 11.991347\nLa In S\n18 10 42\ndirect\n0.438318 0.211645 0.583241 La\n0.110200 0.878888 0.258524 La\n0.775987 0.547824 0.921464 La\n0.547824 0.921464 0.775987 La\n0.211645 0.583241 0.438318 La\n0.878888 0.258524 0.110200 La\n0.258524 0.110200 0.878888 La\n0.921464 0.775987 0.547824 La\n0.583241 0.438318 0.211645 La\n0.220536 0.449521 0.076110 La\n0.883854 0.110386 0.738275 La\n0.555023 0.785916 0.406579 La\n0.110386 0.738275 0.883854 La\n0.785916 0.406579 0.555023 La\n0.449521 0.076110 0.220536 La\n0.406579 0.555023 0.785916 La\n0.076110 0.220536 0.449521 La\n0.738275 0.883854 0.110386 La\n0.889571 0.555985 0.222345 In\n0.555985 0.222345 0.889571 In\n0.222345 0.889571 0.555985 In\n0.389746 0.722854 0.055371 In\n0.055371 0.389746 0.722854 In\n0.722854 0.055371 0.389746 In\n0.000697 0.000697 0.000697 In\n0.689012 0.689012 0.689012 In\n0.188969 0.188969 0.188969 In\n0.500715 0.500715 0.500715 In\n0.951292 0.804507 0.054772 S\n0.614356 0.474286 0.709669 S\n0.275969 0.125989 0.375523 S\n0.125989 0.375523 0.275969 S\n0.804507 0.054772 0.951292 S\n0.474286 0.709669 0.614356 S\n0.709669 0.614356 0.474286 S\n0.375523 0.275969 0.125989 S\n0.054772 0.951292 0.804507 S\n0.422563 0.569004 0.318907 S\n0.084708 0.224626 0.989130 S\n0.742183 0.892371 0.642757 S\n0.224626 0.989130 0.084708 S\n0.892371 0.642757 0.742183 S\n0.569004 0.318907 0.422563 S\n0.642757 0.742183 0.892371 S\n0.318907 0.422563 0.569004 S\n0.989130 0.084708 0.224626 S\n0.809937 0.386179 0.300229 S\n0.482298 0.048847 0.966602 S\n0.146465 0.717104 0.632888 S\n0.717104 0.632888 0.146465 S\n0.386179 0.300229 0.809937 S\n0.048847 0.966602 0.482298 S\n0.966602 0.482298 0.048847 S\n0.632888 0.146465 0.717104 S\n0.300229 0.809937 0.386179 S\n0.347846 0.781421 0.865075 S\n0.021337 0.445919 0.529984 S\n0.685443 0.114334 0.199038 S\n0.445919 0.529984 0.021337 S\n0.114334 0.199038 0.685443 S\n0.781421 0.865075 0.347846 S\n0.199038 0.685443 0.114334 S\n0.865075 0.347846 0.781421 S\n0.529984 0.021337 0.445919 S\n0.682324 0.352477 0.016529 S\n0.352477 0.016529 0.682324 S\n0.016529 0.682324 0.352477 S\n0.516869 0.852222 0.182266 S\n0.182266 0.516869 0.852222 S\n0.852222 0.182266 0.516869 S\n",
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{
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"created_at": "2022-09-04T14:48:11.458047Z",
"structure_string": "V4 O8\n1.0\n7.266980 0.000000 0.000000\n0.000000 4.620208 0.000000\n0.000000 1.768943 8.918446\nV O\n4 8\ndirect\n0.000000 0.655578 0.293154 V\n0.000000 0.344422 0.706846 V\n0.187332 0.000000 0.500000 V\n0.812668 0.000000 0.500000 V\n0.000000 0.247032 0.383607 O\n0.000000 0.752968 0.616393 O\n0.773815 0.236652 0.641684 O\n0.773815 0.763348 0.358316 O\n0.226185 0.763348 0.358316 O\n0.226185 0.236652 0.641684 O\n0.000000 0.317215 0.886537 O\n0.000000 0.682785 0.113463 O\n",
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{
"id": "mp-1184926",
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"structure_string": "Ho1 Np3\n1.0\n4.638694 0.000000 0.000000\n0.000000 4.638694 0.000000\n0.000000 0.000000 4.638694\nHo Np\n1 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.000000 0.500000 Np\n0.000000 0.500000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n",
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{
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"structure_string": "Na12 Fe2 Se8\n1.0\n4.678955 -8.104188 0.000000\n4.678955 8.104188 0.000000\n0.000000 0.000000 7.238782\nNa Fe Se\n12 2 8\ndirect\n0.148234 0.851766 0.541557 Na\n0.296468 0.148234 0.041557 Na\n0.851766 0.703532 0.041557 Na\n0.148234 0.296468 0.541557 Na\n0.703532 0.851766 0.541557 Na\n0.851766 0.148234 0.041557 Na\n0.530022 0.469978 0.369938 Na\n0.060043 0.530022 0.869938 Na\n0.469978 0.939957 0.869938 Na\n0.530022 0.060043 0.369938 Na\n0.939957 0.469978 0.369938 Na\n0.469978 0.530022 0.869938 Na\n0.333333 0.666667 0.252791 Fe\n0.666667 0.333333 0.752791 Fe\n0.333333 0.666667 0.595858 Se\n0.666667 0.333333 0.095858 Se\n0.187979 0.812021 0.145022 Se\n0.375957 0.187979 0.645022 Se\n0.812021 0.624043 0.645022 Se\n0.187979 0.375957 0.145022 Se\n0.624043 0.812021 0.145022 Se\n0.812021 0.187979 0.645022 Se\n",
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{
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{
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"formula_full": "Ca1 Cd1 Hg2",
"formula_reduced": "CaCdHg2",
"formula_anonymous": "ABC2",
"energy": -5.02152542,
"energy_per_atom": -1.255381355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.02152542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.870000Z",
"spacegroup": 225
},
{
"id": "mp-1028103",
"created_at": "2022-09-04T14:46:23.828401Z",
"structure_string": "Ce1 Y1 Mg14\n1.0\n6.658142 0.000000 0.000000\n-3.329071 5.766119 0.000000\n0.000000 0.000000 10.400350\nCe Y Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Ce\n0.166667 0.333333 0.125000 Y\n0.172625 0.836312 0.125000 Mg\n0.174478 0.837239 0.625000 Mg\n0.663688 0.327375 0.125000 Mg\n0.662761 0.325522 0.625000 Mg\n0.663688 0.836312 0.125000 Mg\n0.662761 0.837239 0.625000 Mg\n0.336996 0.163004 0.374397 Mg\n0.336996 0.163004 0.875603 Mg\n0.336996 0.673993 0.374397 Mg\n0.336996 0.673993 0.875603 Mg\n0.826007 0.163004 0.374397 Mg\n0.826007 0.163004 0.875603 Mg\n0.833333 0.666667 0.377632 Mg\n0.833333 0.666667 0.872368 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Y",
"Mg"
],
"chemical_system": "Ce-Mg-Y",
"density": 2.36755161019669,
"density_atomic": 0.040071479141944595,
"volume": 399.28648361902094,
"volume_molar": 15.028496299494863,
"formula_full": "Ce1 Y1 Mg14",
"formula_reduced": "CeYMg14",
"formula_anonymous": "ABC14",
"energy": -34.19278526,
"energy_per_atom": -2.13704907875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.19278526,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6310311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.374000Z",
"spacegroup": 187
}
]
}