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{
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{
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{
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"structure_string": "Pu4 As4 O16\n1.0\n7.212081 0.000000 0.000000\n0.000000 6.723472 0.000000\n0.000000 4.827780 6.763752\nPu As O\n4 4 16\ndirect\n0.343747 0.811620 0.285423 Pu\n0.656253 0.188380 0.714577 Pu\n0.843747 0.188380 0.214577 Pu\n0.156253 0.811620 0.785423 Pu\n0.835728 0.693233 0.196267 As\n0.164272 0.306767 0.803733 As\n0.335728 0.306767 0.303733 As\n0.664272 0.693233 0.696267 As\n0.004023 0.830183 0.250831 O\n0.995977 0.169817 0.749169 O\n0.504023 0.169817 0.249169 O\n0.495977 0.830183 0.750831 O\n0.893172 0.649666 0.016619 O\n0.106828 0.350334 0.983381 O\n0.393172 0.350334 0.483381 O\n0.606828 0.649666 0.516619 O\n0.655942 0.902201 0.105741 O\n0.344058 0.097799 0.894259 O\n0.155942 0.097799 0.394259 O\n0.844058 0.902201 0.605741 O\n0.782598 0.392170 0.380829 O\n0.217402 0.607830 0.619171 O\n0.282598 0.607830 0.119171 O\n0.717402 0.392170 0.880829 O\n",
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{
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{
"id": "mp-1078675",
"created_at": "2022-09-04T14:40:38.601371Z",
"structure_string": "La2 Hf1 Ni1 O6\n1.0\n0.000000 4.029200 4.029200\n4.029200 0.000000 4.029200\n4.029200 4.029200 0.000000\nLa Hf Ni O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ni\n0.751955 0.751955 0.248045 O\n0.248045 0.248045 0.751955 O\n0.751955 0.248045 0.248045 O\n0.248045 0.751955 0.751955 O\n0.751955 0.248045 0.751955 O\n0.248045 0.751955 0.248045 O\n",
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{
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{
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{
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{
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"structure_string": "Ti6 Bi8 O24\n1.0\n2.714141 -2.757824 0.000000\n2.714141 2.757824 0.000000\n0.000000 0.000000 33.507989\nTi Bi O\n6 8 24\ndirect\n0.989616 0.989616 0.500000 Ti\n0.514931 0.489028 0.128997 Ti\n0.489616 0.489616 0.000000 Ti\n0.014931 0.989028 0.371003 Ti\n0.489028 0.514931 0.871003 Ti\n0.989028 0.014931 0.628997 Ti\n0.020126 0.986144 0.788200 Bi\n0.520126 0.486144 0.711800 Bi\n0.917210 0.070384 0.933575 Bi\n0.417210 0.570384 0.566425 Bi\n0.070384 0.917210 0.066425 Bi\n0.486144 0.520126 0.288200 Bi\n0.570384 0.417210 0.433575 Bi\n0.986144 0.020126 0.211800 Bi\n0.507598 0.017839 0.500450 O\n0.991015 0.024780 0.682486 O\n0.524780 0.491015 0.182486 O\n0.011380 0.498944 0.749997 O\n0.481293 0.005435 0.117055 O\n0.486535 0.527721 0.059543 O\n0.523152 0.000869 0.883099 O\n0.527721 0.486535 0.940457 O\n0.491015 0.524780 0.817514 O\n0.027721 0.986535 0.559543 O\n0.000869 0.523152 0.116901 O\n0.517839 0.007598 0.000450 O\n0.007598 0.517839 0.999550 O\n0.017839 0.507598 0.499550 O\n0.023152 0.500869 0.616901 O\n0.998944 0.511380 0.249997 O\n0.505435 0.981293 0.617055 O\n0.500869 0.023152 0.383099 O\n0.986535 0.027721 0.440457 O\n0.005435 0.481293 0.882945 O\n0.498944 0.011380 0.250003 O\n0.024780 0.991015 0.317514 O\n0.511380 0.998944 0.750003 O\n0.981293 0.505435 0.382945 O\n",
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{
"id": "mp-1198021",
"created_at": "2022-09-04T14:46:21.421109Z",
"structure_string": "Pr12 Fe26 Hg2\n1.0\n8.070798 0.000000 0.000000\n0.000000 8.070798 0.000000\n-4.035399 -4.035399 11.648288\nPr Fe Hg\n12 26 2\ndirect\n0.976737 0.476737 0.628156 Pr\n0.651419 0.151419 0.628156 Pr\n0.151419 0.976737 0.628156 Pr\n0.476737 0.651419 0.628156 Pr\n0.023263 0.523263 0.371844 Pr\n0.348581 0.848581 0.371844 Pr\n0.848581 0.023263 0.371844 Pr\n0.523263 0.348581 0.371844 Pr\n0.605480 0.605480 0.210961 Pr\n0.105480 0.105480 0.210961 Pr\n0.394520 0.394520 0.789039 Pr\n0.894520 0.894520 0.789039 Pr\n0.119733 0.619733 0.882729 Fe\n0.762996 0.262996 0.882729 Fe\n0.262996 0.119733 0.882729 Fe\n0.619733 0.762996 0.882729 Fe\n0.880267 0.380267 0.117271 Fe\n0.237004 0.737004 0.117271 Fe\n0.737004 0.880267 0.117271 Fe\n0.380267 0.237004 0.117271 Fe\n0.710879 0.566557 0.000000 Fe\n0.289121 0.433443 0.000000 Fe\n0.789121 0.066557 0.000000 Fe\n0.210879 0.933443 0.000000 Fe\n0.566557 0.289121 0.000000 Fe\n0.433443 0.710879 0.000000 Fe\n0.066557 0.210879 0.000000 Fe\n0.933443 0.789121 0.000000 Fe\n0.292777 0.792777 0.811985 Fe\n0.519207 0.019207 0.811985 Fe\n0.019207 0.292777 0.811985 Fe\n0.792777 0.519207 0.811985 Fe\n0.707223 0.207223 0.188015 Fe\n0.480793 0.980793 0.188015 Fe\n0.980793 0.707223 0.188015 Fe\n0.207223 0.480793 0.188015 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.250000 0.250000 0.500000 Hg\n0.750000 0.750000 0.500000 Hg\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Fe",
"Hg"
],
"chemical_system": "Fe-Hg-Pr",
"density": 7.756269267391183,
"density_atomic": 0.05271872957800163,
"volume": 758.7436252767958,
"volume_molar": 11.423152280423896,
"formula_full": "Pr12 Fe26 Hg2",
"formula_reduced": "Pr6Fe13Hg",
"formula_anonymous": "AB6C13",
"energy": -279.4772349,
"energy_per_atom": -6.9869308724999994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.4772349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.5708781,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.931000Z",
"spacegroup": 140
}
]
}