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{
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{
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"formula_full": "U4 Re7 Si6",
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{
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{
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"structure_string": "U2 Si2 Os4 C2\n1.0\n1.924447 -5.677402 0.000000\n1.924447 5.677402 0.000000\n0.000000 0.000000 6.994827\nU Si Os C\n2 2 4 2\ndirect\n0.552056 0.447944 0.250000 U\n0.447944 0.552056 0.750000 U\n0.272700 0.727300 0.250000 Si\n0.727300 0.272700 0.750000 Si\n0.835411 0.164589 0.052701 Os\n0.164589 0.835411 0.947299 Os\n0.164589 0.835411 0.552701 Os\n0.835411 0.164589 0.447299 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"structure_string": "Re2 Rh6\n1.0\n2.755969 -4.773479 0.000000\n2.755969 4.773479 0.000000\n0.000000 0.000000 4.366316\nRe Rh\n2 6\ndirect\n0.333333 0.666667 0.750000 Re\n0.666667 0.333333 0.250000 Re\n0.168959 0.337917 0.250000 Rh\n0.662083 0.831041 0.250000 Rh\n0.168959 0.831041 0.250000 Rh\n0.831041 0.662083 0.750000 Rh\n0.337917 0.168959 0.750000 Rh\n0.831041 0.168959 0.750000 Rh\n",
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{
"id": "mp-1185848",
"created_at": "2022-09-04T14:39:57.693825Z",
"structure_string": "Mg1 Au3\n1.0\n-2.038919 2.038919 4.294134\n2.038919 -2.038919 4.294134\n2.038919 2.038919 -4.294134\nMg Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Au\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n",
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{
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{
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{
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"id": "mp-1201817",
"created_at": "2022-09-04T14:44:42.887759Z",
"structure_string": "Er6 Si22 Pt46\n1.0\n0.000000 8.505573 8.505573\n8.505573 0.000000 8.505573\n8.505573 8.505573 0.000000\nEr Si Pt\n6 22 46\ndirect\n0.000000 0.000000 0.500000 Er\n0.500000 0.000000 0.500000 Er\n0.000000 0.500000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.000000 0.500000 0.000000 Er\n0.500000 0.000000 0.000000 Er\n0.828263 0.828263 0.171737 Si\n0.171737 0.828263 0.171737 Si\n0.828263 0.171737 0.171737 Si\n0.171737 0.171737 0.828263 Si\n0.828263 0.171737 0.828263 Si\n0.171737 0.828263 0.828263 Si\n0.834893 0.834893 0.495320 Si\n0.834893 0.495320 0.834893 Si\n0.495320 0.834893 0.834893 Si\n0.834893 0.834893 0.834893 Si\n0.165107 0.165107 0.504680 Si\n0.165107 0.504680 0.165107 Si\n0.504680 0.165107 0.165107 Si\n0.165107 0.165107 0.165107 Si\n0.606340 0.606340 0.180980 Si\n0.606340 0.180980 0.606340 Si\n0.180980 0.606340 0.606340 Si\n0.606340 0.606340 0.606340 Si\n0.393660 0.393660 0.819020 Si\n0.393660 0.819020 0.393660 Si\n0.819020 0.393660 0.393660 Si\n0.393660 0.393660 0.393660 Si\n0.917282 0.917282 0.248154 Pt\n0.917282 0.248154 0.917282 Pt\n0.248154 0.917282 0.917282 Pt\n0.917282 0.917282 0.917282 Pt\n0.082718 0.082718 0.751846 Pt\n0.082718 0.751846 0.082718 Pt\n0.751846 0.082718 0.082718 Pt\n0.082718 0.082718 0.082718 Pt\n0.691829 0.691829 0.924512 Pt\n0.691829 0.924512 0.691829 Pt\n0.924512 0.691829 0.691829 Pt\n0.691829 0.691829 0.691829 Pt\n0.308171 0.308171 0.075488 Pt\n0.308171 0.075488 0.308171 Pt\n0.075488 0.308171 0.308171 Pt\n0.308171 0.308171 0.308171 Pt\n0.625458 0.625458 0.374542 Pt\n0.374542 0.625458 0.374542 Pt\n0.625458 0.374542 0.374542 Pt\n0.374542 0.374542 0.625458 Pt\n0.625458 0.374542 0.625458 Pt\n0.374542 0.625458 0.625458 Pt\n0.747832 0.082586 0.421750 Pt\n0.747832 0.747832 0.421750 Pt\n0.082586 0.747832 0.421750 Pt\n0.747832 0.421750 0.082586 Pt\n0.082586 0.421750 0.747832 Pt\n0.747832 0.421750 0.747832 Pt\n0.421750 0.747832 0.747832 Pt\n0.421750 0.082586 0.747832 Pt\n0.421750 0.747832 0.082586 Pt\n0.082586 0.747832 0.747832 Pt\n0.747832 0.747832 0.082586 Pt\n0.747832 0.082586 0.747832 Pt\n0.252168 0.917414 0.578250 Pt\n0.252168 0.252168 0.578250 Pt\n0.917414 0.252168 0.578250 Pt\n0.252168 0.578250 0.917414 Pt\n0.917414 0.578250 0.252168 Pt\n0.252168 0.578250 0.252168 Pt\n0.578250 0.252168 0.252168 Pt\n0.578250 0.917414 0.252168 Pt\n0.578250 0.252168 0.917414 Pt\n0.917414 0.252168 0.252168 Pt\n0.252168 0.252168 0.917414 Pt\n0.252168 0.917414 0.252168 Pt\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Er",
"Si",
"Pt"
],
"chemical_system": "Er-Pt-Si",
"density": 14.29623208567076,
"density_atomic": 0.060129971103783424,
"volume": 1230.6674798209551,
"volume_molar": 10.015206475994933,
"formula_full": "Er6 Si22 Pt46",
"formula_reduced": "Er3Si11Pt23",
"formula_anonymous": "A3B11C23",
"energy": -489.40375162,
"energy_per_atom": -6.613564211081081,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -489.40375162,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3934228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.543000Z",
"spacegroup": 225
}
]
}