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{
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{
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{
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{
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"structure_string": "Ho6 Si26 Ir8\n1.0\n8.750482 0.000000 0.000000\n0.000000 8.750482 0.000000\n0.000000 0.000000 8.750482\nHo Si Ir\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Ho\n0.500000 0.250000 0.000000 Ho\n0.750000 0.000000 0.500000 Ho\n0.000000 0.500000 0.250000 Ho\n0.500000 0.750000 0.000000 Ho\n0.250000 0.000000 0.500000 Ho\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.794232 0.362038 0.500000 Si\n0.637962 0.500000 0.794232 Si\n0.500000 0.205768 0.637962 Si\n0.205768 0.637962 0.500000 Si\n0.362038 0.500000 0.205768 Si\n0.500000 0.794232 0.362038 Si\n0.794232 0.637962 0.500000 Si\n0.637962 0.500000 0.205768 Si\n0.205768 0.362038 0.500000 Si\n0.362038 0.500000 0.794232 Si\n0.500000 0.794232 0.637962 Si\n0.500000 0.205768 0.362038 Si\n0.294232 0.000000 0.862038 Si\n0.137962 0.294232 0.000000 Si\n0.000000 0.137962 0.705768 Si\n0.705768 0.000000 0.137962 Si\n0.862038 0.705768 0.000000 Si\n0.000000 0.862038 0.294232 Si\n0.294232 0.000000 0.137962 Si\n0.137962 0.705768 0.000000 Si\n0.705768 0.000000 0.862038 Si\n0.862038 0.294232 0.000000 Si\n0.000000 0.137962 0.294232 Si\n0.000000 0.862038 0.705768 Si\n0.750000 0.250000 0.750000 Ir\n0.250000 0.750000 0.250000 Ir\n0.750000 0.750000 0.250000 Ir\n0.250000 0.250000 0.750000 Ir\n0.250000 0.750000 0.750000 Ir\n0.750000 0.250000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
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"structure_string": "Zr2 Tc1 Ni1\n1.0\n0.000000 3.267281 3.267281\n3.267281 0.000000 3.267281\n3.267281 3.267281 0.000000\nZr Tc Ni\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Ni\n",
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"id": "mp-1216240",
"created_at": "2022-09-04T14:40:05.513326Z",
"structure_string": "Y3 Zr3 Co18\n1.0\n16.219803 -2.425662 0.000000\n16.219803 2.425662 0.000000\n15.857047 0.000000 4.185679\nY Zr Co\n3 3 18\ndirect\n0.430504 0.430504 0.430504 Y\n0.929894 0.929894 0.929894 Y\n0.069472 0.069472 0.069472 Y\n0.568227 0.568227 0.568227 Zr\n0.999839 0.999839 0.999839 Zr\n0.500340 0.500340 0.500340 Zr\n0.959849 0.959849 0.462110 Co\n0.459800 0.459800 0.959001 Co\n0.462110 0.959849 0.959849 Co\n0.959001 0.459800 0.459800 Co\n0.959849 0.462110 0.959849 Co\n0.459800 0.959001 0.459800 Co\n0.540272 0.540272 0.038350 Co\n0.041204 0.041204 0.539679 Co\n0.038350 0.540272 0.540272 Co\n0.539679 0.041204 0.041204 Co\n0.540272 0.038350 0.540272 Co\n0.041204 0.539679 0.041204 Co\n0.333035 0.333035 0.333035 Co\n0.834125 0.834125 0.834125 Co\n0.167103 0.167103 0.167103 Co\n0.666236 0.666236 0.666236 Co\n0.750018 0.750018 0.750018 Co\n0.249818 0.249818 0.249818 Co\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Y",
"Zr",
"Co"
],
"chemical_system": "Co-Y-Zr",
"density": 8.072710801293061,
"density_atomic": 0.07286843915957128,
"volume": 329.3606982227723,
"volume_molar": 8.264402022955903,
"formula_full": "Y3 Zr3 Co18",
"formula_reduced": "YZrCo6",
"formula_anonymous": "ABC6",
"energy": -176.79386031,
"energy_per_atom": -7.366410846250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.79386031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.2411383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.534000Z",
"spacegroup": 160
},
{
"id": "mp-1215076",
"created_at": "2022-09-04T14:42:43.767566Z",
"structure_string": "Ce2 Cu18 Sn8\n1.0\n-4.557942 4.557942 5.875803\n4.557942 -4.557942 5.875803\n4.557942 4.557942 -5.875803\nCe Cu Sn\n2 18 8\ndirect\n0.250000 0.250000 0.000000 Ce\n0.750000 0.750000 0.000000 Ce\n0.826687 0.326687 0.879330 Cu\n0.173313 0.673313 0.120670 Cu\n0.447357 0.947357 0.120670 Cu\n0.326687 0.447357 0.500000 Cu\n0.052643 0.173313 0.500000 Cu\n0.552643 0.052643 0.879330 Cu\n0.673313 0.552643 0.500000 Cu\n0.947357 0.826687 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.286334 0.786334 0.713112 Cu\n0.713666 0.213666 0.286888 Cu\n0.073222 0.573222 0.286888 Cu\n0.786334 0.073222 0.500000 Cu\n0.426778 0.713666 0.500000 Cu\n0.926778 0.426778 0.713112 Cu\n0.213666 0.926778 0.500000 Cu\n0.573222 0.286334 0.500000 Cu\n0.217338 0.045930 0.263269 Sn\n0.782662 0.954070 0.736731 Sn\n0.045930 0.782662 0.828592 Sn\n0.717338 0.454070 0.171408 Sn\n0.954070 0.217338 0.171408 Sn\n0.282662 0.545930 0.828592 Sn\n0.545930 0.717338 0.263269 Sn\n0.454070 0.282662 0.736731 Sn\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ce",
"Cu",
"Sn"
],
"chemical_system": "Ce-Cu-Sn",
"density": 8.072674447835166,
"density_atomic": 0.057344691998151814,
"volume": 488.2753577419585,
"volume_molar": 10.501653335576535,
"formula_full": "Ce2 Cu18 Sn8",
"formula_reduced": "CeCu9Sn4",
"formula_anonymous": "AB4C9",
"energy": -116.79251703,
"energy_per_atom": -4.1711613225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.79251703,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9597753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.924000Z",
"spacegroup": 140
}
]
}