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{
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{
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{
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"created_at": "2022-09-04T14:40:10.401954Z",
"structure_string": "Hg1 Pd2 Au1\n1.0\n0.000000 3.269087 3.269087\n3.269087 0.000000 3.269087\n3.269087 3.269087 0.000000\nHg Pd Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Au\n",
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{
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"structure_string": "Hf18 Re8 P2\n1.0\n4.266592 -7.389954 0.000000\n4.266592 7.389954 0.000000\n0.000000 0.000000 8.650546\nHf Re P\n18 8 2\ndirect\n0.196970 0.803030 0.451633 Hf\n0.196970 0.393939 0.451633 Hf\n0.606061 0.803030 0.451633 Hf\n0.803030 0.196970 0.548367 Hf\n0.803030 0.606061 0.548367 Hf\n0.393939 0.196970 0.548367 Hf\n0.803030 0.196970 0.951633 Hf\n0.803030 0.606061 0.951633 Hf\n0.393939 0.196970 0.951633 Hf\n0.196970 0.803030 0.048367 Hf\n0.196970 0.393939 0.048367 Hf\n0.606061 0.803030 0.048367 Hf\n0.539407 0.460593 0.250000 Hf\n0.539407 0.078814 0.250000 Hf\n0.921186 0.460593 0.250000 Hf\n0.460593 0.539407 0.750000 Hf\n0.460593 0.921186 0.750000 Hf\n0.078814 0.539407 0.750000 Hf\n0.890986 0.109014 0.250000 Re\n0.890986 0.781971 0.250000 Re\n0.218029 0.109014 0.250000 Re\n0.109014 0.890986 0.750000 Re\n0.109014 0.218029 0.750000 Re\n0.781971 0.890986 0.750000 Re\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n",
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{
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{
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"id": "mp-1220890",
"created_at": "2022-09-04T14:46:16.012077Z",
"structure_string": "Nd14 Au51\n1.0\n6.499202 -11.256947 0.000000\n6.499202 11.256947 0.000000\n0.000000 0.000000 9.446441\nNd Au\n14 51\ndirect\n0.192517 0.990462 0.500000 Nd\n0.009538 0.202055 0.500000 Nd\n0.797945 0.807483 0.500000 Nd\n0.475788 0.342399 0.500000 Nd\n0.657601 0.133389 0.500000 Nd\n0.866611 0.524212 0.500000 Nd\n0.949587 0.397327 0.000000 Nd\n0.602673 0.552261 0.000000 Nd\n0.447739 0.050413 0.000000 Nd\n0.734151 0.949353 0.000000 Nd\n0.050647 0.784799 0.000000 Nd\n0.215201 0.265849 0.000000 Nd\n0.333333 0.666667 0.297041 Nd\n0.333333 0.666667 0.702959 Nd\n0.000000 0.000000 0.000000 Au\n0.666667 0.333333 0.000000 Au\n0.892441 0.330988 0.334915 Au\n0.669012 0.561453 0.334915 Au\n0.438547 0.107559 0.334915 Au\n0.776293 0.004652 0.336388 Au\n0.995348 0.771640 0.336388 Au\n0.228360 0.223707 0.336388 Au\n0.776293 0.004652 0.663612 Au\n0.995348 0.771640 0.663612 Au\n0.228360 0.223707 0.663612 Au\n0.892441 0.330988 0.665085 Au\n0.669012 0.561453 0.665085 Au\n0.438547 0.107559 0.665085 Au\n0.218210 0.044633 0.152682 Au\n0.955367 0.173577 0.152682 Au\n0.826423 0.781790 0.152682 Au\n0.449775 0.285720 0.150453 Au\n0.714280 0.164055 0.150453 Au\n0.835945 0.550225 0.150453 Au\n0.449775 0.285720 0.849547 Au\n0.714280 0.164055 0.849547 Au\n0.835945 0.550225 0.849547 Au\n0.218210 0.044633 0.847318 Au\n0.955367 0.173577 0.847318 Au\n0.826423 0.781790 0.847318 Au\n0.062199 0.591170 0.236618 Au\n0.408830 0.471029 0.236618 Au\n0.528971 0.937801 0.236618 Au\n0.599101 0.739011 0.229297 Au\n0.260989 0.860091 0.229297 Au\n0.139909 0.400899 0.229297 Au\n0.599101 0.739011 0.770703 Au\n0.260989 0.860091 0.770703 Au\n0.139909 0.400899 0.770703 Au\n0.062199 0.591170 0.763382 Au\n0.408830 0.471029 0.763382 Au\n0.528971 0.937801 0.763382 Au\n0.000000 0.000000 0.305994 Au\n0.666667 0.333333 0.305876 Au\n0.666667 0.333333 0.694124 Au\n0.000000 0.000000 0.694006 Au\n0.095385 0.489023 0.500000 Au\n0.510977 0.606361 0.500000 Au\n0.393639 0.904615 0.500000 Au\n0.573015 0.845042 0.500000 Au\n0.154958 0.727973 0.500000 Au\n0.272027 0.426985 0.500000 Au\n0.220749 0.692320 0.000000 Au\n0.307680 0.528429 0.000000 Au\n0.471571 0.779251 0.000000 Au\n",
"nsites": 65,
"nelements": 2,
"elements": [
"Nd",
"Au"
],
"chemical_system": "Au-Nd",
"density": 14.49392950332645,
"density_atomic": 0.04702561542040881,
"volume": 1382.225398198413,
"volume_molar": 12.806086015381373,
"formula_full": "Nd14 Au51",
"formula_reduced": "Nd14Au51",
"formula_anonymous": "A14B51",
"energy": -274.96966399,
"energy_per_atom": -4.230302522923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.96966399,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1159207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.988000Z",
"spacegroup": 174
}
]
}