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{
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{
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{
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"structure_string": "Y1 Mg14 Zn1 O16\n1.0\n4.349594 0.000000 0.000000\n0.000000 8.706388 0.000000\n0.000000 0.000000 8.774581\nY Mg Zn O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.265188 Mg\n0.500000 0.000000 0.734812 Mg\n0.500000 0.500000 0.253426 Mg\n0.500000 0.500000 0.746574 Mg\n0.500000 0.263113 0.000000 Mg\n0.500000 0.252302 0.500000 Mg\n0.500000 0.736887 0.000000 Mg\n0.500000 0.747698 0.500000 Mg\n0.000000 0.256728 0.259608 Mg\n0.000000 0.256728 0.740392 Mg\n0.000000 0.743272 0.259608 Mg\n0.000000 0.743272 0.740392 Mg\n0.000000 0.000000 0.500000 Zn\n0.000000 0.259948 0.000000 O\n0.000000 0.266189 0.500000 O\n0.000000 0.740052 0.000000 O\n0.000000 0.733811 0.500000 O\n0.500000 0.250494 0.248143 O\n0.500000 0.250494 0.751857 O\n0.500000 0.749506 0.248143 O\n0.500000 0.749506 0.751857 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.250513 O\n0.000000 0.000000 0.749487 O\n0.000000 0.500000 0.247709 O\n0.000000 0.500000 0.752291 O\n",
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{
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{
"id": "mp-1028086",
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"structure_string": "Y1 Mg14 Zr1\n1.0\n6.528620 0.051037 0.000000\n-3.220111 5.577395 0.000000\n0.000000 0.000000 10.356722\nY Mg Zr\n1 14 1\ndirect\n0.167541 0.333770 0.125000 Y\n0.166207 0.333103 0.625000 Mg\n0.165784 0.832891 0.625000 Mg\n0.664500 0.331871 0.125000 Mg\n0.666691 0.333745 0.625000 Mg\n0.664500 0.832627 0.125000 Mg\n0.666691 0.832946 0.625000 Mg\n0.333763 0.163150 0.378115 Mg\n0.333763 0.163150 0.871885 Mg\n0.333763 0.670614 0.378115 Mg\n0.333763 0.670614 0.871885 Mg\n0.830056 0.165028 0.378141 Mg\n0.830056 0.165028 0.871859 Mg\n0.835251 0.667626 0.373186 Mg\n0.835251 0.667626 0.876814 Mg\n0.172421 0.836210 0.125000 Zr\n",
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{
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"structure_string": "Y1 Mg14 Zr1\n1.0\n6.535950 0.000000 -0.000000\n-3.267975 5.660298 0.000000\n0.000000 -0.000000 10.185515\nY Mg Zr\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.171688 0.835844 0.125000 Mg\n0.169356 0.834677 0.625000 Mg\n0.664156 0.328312 0.125000 Mg\n0.665323 0.330644 0.625000 Mg\n0.664156 0.835844 0.125000 Mg\n0.665323 0.834677 0.625000 Mg\n0.333556 0.166444 0.378994 Mg\n0.333556 0.166444 0.871006 Mg\n0.333556 0.667114 0.378994 Mg\n0.333556 0.667114 0.871006 Mg\n0.832886 0.166444 0.378994 Mg\n0.832886 0.166444 0.871006 Mg\n0.833333 0.666667 0.373839 Mg\n0.833333 0.666667 0.876161 Mg\n0.166667 0.333333 0.625000 Zr\n",
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"id": "mp-1215910",
"created_at": "2022-09-04T14:48:02.869769Z",
"structure_string": "Y1 Mg1 Al1 Ge2\n1.0\n-2.153641 -3.733356 0.000110\n-2.156361 3.734926 0.000000\n0.000168 0.000097 -6.883464\nY Mg Al Ge\n1 1 1 2\ndirect\n0.000026 0.000013 0.005874 Y\n0.666534 0.333267 0.360827 Mg\n0.333402 0.666701 0.629651 Al\n0.333369 0.666685 0.244373 Ge\n0.666669 0.333335 0.759273 Ge\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Al",
"Ge"
],
"chemical_system": "Al-Ge-Mg-Y",
"density": 4.278958105949562,
"density_atomic": 0.04513306550494932,
"volume": 110.7835229905156,
"volume_molar": 13.343079386751624,
"formula_full": "Y1 Mg1 Al1 Ge2",
"formula_reduced": "YMgAlGe2",
"formula_anonymous": "ABCD2",
"energy": -23.46720353,
"energy_per_atom": -4.693440706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.46720353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.920000Z",
"spacegroup": 156
},
{
"id": "mp-866171",
"created_at": "2022-09-04T14:48:04.023193Z",
"structure_string": "Y1 Mg1 Au2\n1.0\n0.000000 3.477934 3.477934\n3.477934 0.000000 3.477934\n3.477934 3.477934 0.000000\nY Mg Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Au"
],
"chemical_system": "Au-Mg-Y",
"density": 10.008900561633661,
"density_atomic": 0.04754074541515079,
"volume": 84.13835258723641,
"volume_molar": 12.667325064871196,
"formula_full": "Y1 Mg1 Au2",
"formula_reduced": "YMgAu2",
"formula_anonymous": "ABC2",
"energy": -17.73618788,
"energy_per_atom": -4.43404697,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.73618788,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.823000Z",
"spacegroup": 225
}
]
}