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{
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{
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{
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"structure_string": "Na2 Mg2 As2\n1.0\n4.422981 0.000000 0.000000\n0.000000 4.422981 0.000000\n0.000000 0.000000 7.198295\nNa Mg As\n2 2 2\ndirect\n0.500000 0.000000 0.366302 Na\n0.000000 0.500000 0.633698 Na\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.782467 As\n0.000000 0.500000 0.217533 As\n",
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{
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{
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"structure_string": "Mg3 P3\n1.0\n3.581321 -3.359429 0.000000\n3.581321 3.359429 0.000000\n0.430036 0.000000 4.891492\nMg P\n3 3\ndirect\n0.376893 0.623107 0.000000 Mg\n0.623107 0.000000 0.376893 Mg\n0.000000 0.376893 0.623107 Mg\n0.122515 0.122515 0.122515 P\n0.500000 0.500000 0.500000 P\n0.877485 0.877485 0.877485 P\n",
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{
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"created_at": "2022-09-04T14:47:07.411142Z",
"structure_string": "Ge6 As6\n1.0\n1.916629 8.324802 0.000000\n-1.916629 8.324802 0.000000\n0.000000 2.532766 9.572962\nGe As\n6 6\ndirect\n0.740187 0.740187 0.210044 Ge\n0.259813 0.259813 0.789956 Ge\n0.630704 0.630704 0.079712 Ge\n0.369296 0.369296 0.920288 Ge\n0.067450 0.067450 0.408643 Ge\n0.932550 0.932550 0.591357 Ge\n0.338897 0.338897 0.179805 As\n0.661103 0.661103 0.820195 As\n0.036701 0.036701 0.172614 As\n0.963299 0.963299 0.827386 As\n0.653547 0.653547 0.453884 As\n0.346453 0.346453 0.546116 As\n",
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{
"id": "mp-1104636",
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"structure_string": "Er2 Al6 C6\n1.0\n1.709544 -2.961016 0.000000\n1.709544 2.961016 0.000000\n0.000000 0.000000 17.272714\nEr Al C\n2 6 6\ndirect\n0.000000 0.000000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.333333 0.666667 0.367022 Al\n0.666667 0.333333 0.632978 Al\n0.666667 0.333333 0.867022 Al\n0.333333 0.666667 0.132978 Al\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.908615 C\n0.666667 0.333333 0.091385 C\n0.666667 0.333333 0.408615 C\n0.333333 0.666667 0.591385 C\n0.333333 0.666667 0.250000 C\n0.666667 0.333333 0.750000 C\n",
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{
"id": "mp-669473",
"created_at": "2022-09-04T14:47:07.250387Z",
"structure_string": "Cs12 Sb8 Cl36\n1.0\n7.753468 0.000000 0.000000\n0.000000 13.280476 0.000000\n0.000000 0.000000 18.963766\nCs Sb Cl\n12 8 36\ndirect\n0.250000 0.751027 0.752433 Cs\n0.250000 0.414637 0.409413 Cs\n0.750000 0.248973 0.247567 Cs\n0.750000 0.585363 0.590587 Cs\n0.750000 0.914637 0.090587 Cs\n0.250000 0.748973 0.252433 Cs\n0.250000 0.416951 0.082209 Cs\n0.750000 0.251027 0.747567 Cs\n0.250000 0.085363 0.909413 Cs\n0.750000 0.916951 0.417791 Cs\n0.750000 0.583049 0.917791 Cs\n0.250000 0.083049 0.582209 Cs\n0.250000 0.416401 0.815360 Sb\n0.750000 0.916401 0.684640 Sb\n0.750000 0.583599 0.184640 Sb\n0.750000 0.235369 0.999151 Sb\n0.250000 0.083599 0.315360 Sb\n0.750000 0.264631 0.499151 Sb\n0.250000 0.735369 0.500849 Sb\n0.250000 0.764631 0.000849 Sb\n0.016184 0.837158 0.924402 Cl\n0.516184 0.162842 0.075598 Cl\n0.750000 0.082403 0.923265 Cl\n0.505109 0.000839 0.752151 Cl\n0.994891 0.000839 0.752151 Cl\n0.250000 0.583724 0.911056 Cl\n0.495665 0.175820 0.405944 Cl\n0.016184 0.662842 0.424402 Cl\n0.494891 0.500839 0.747849 Cl\n0.983816 0.337158 0.575598 Cl\n0.995665 0.675820 0.094056 Cl\n0.005109 0.500839 0.747849 Cl\n0.994891 0.499161 0.252151 Cl\n0.750000 0.416276 0.088944 Cl\n0.004335 0.175820 0.405944 Cl\n0.505109 0.499161 0.252151 Cl\n0.250000 0.582403 0.576735 Cl\n0.750000 0.083724 0.588944 Cl\n0.483816 0.837158 0.924402 Cl\n0.983816 0.162842 0.075598 Cl\n0.250000 0.242446 0.240966 Cl\n0.504335 0.824180 0.594056 Cl\n0.495665 0.324180 0.905944 Cl\n0.483816 0.662842 0.424402 Cl\n0.516184 0.337158 0.575598 Cl\n0.750000 0.757554 0.759034 Cl\n0.750000 0.417597 0.423265 Cl\n0.494891 0.999161 0.247849 Cl\n0.005109 0.999161 0.247849 Cl\n0.995665 0.824180 0.594056 Cl\n0.750000 0.742446 0.259034 Cl\n0.250000 0.916276 0.411056 Cl\n0.250000 0.257554 0.740966 Cl\n0.250000 0.917597 0.076735 Cl\n0.004335 0.324180 0.905944 Cl\n0.504335 0.675820 0.094056 Cl\n",
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{
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{
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"structure_string": "Pr1 Ti6 Bi7 O24\n1.0\n5.436630 0.000000 0.000000\n-0.039592 5.476575 0.000000\n-2.611714 -0.018096 16.775737\nPr Ti Bi O\n1 6 7 24\ndirect\n0.105991 0.006814 0.127784 Pr\n0.040417 0.501180 0.001273 Ti\n0.542080 0.999704 0.001861 Ti\n0.156098 0.500767 0.257359 Ti\n0.896609 0.499725 0.742015 Ti\n0.663471 0.000673 0.256856 Ti\n0.397138 0.001775 0.742367 Ti\n0.298012 0.526283 0.576725 Bi\n0.724479 0.474448 0.423092 Bi\n0.798505 0.974876 0.576550 Bi\n0.224474 0.026168 0.422885 Bi\n0.434183 0.497200 0.867107 Bi\n0.581037 0.510034 0.135937 Bi\n0.936275 0.005270 0.867990 Bi\n0.822143 0.764030 0.984423 O\n0.828779 0.244950 0.021815 O\n0.317215 0.735508 0.978147 O\n0.320759 0.243072 0.023089 O\n0.226159 0.440692 0.361528 O\n0.866433 0.558125 0.637965 O\n0.727236 0.059341 0.361320 O\n0.366835 0.941396 0.638289 O\n0.697578 0.775731 0.776234 O\n0.913849 0.230880 0.221555 O\n0.197139 0.724202 0.776383 O\n0.410194 0.264577 0.221209 O\n0.520875 0.745815 0.497617 O\n0.022108 0.254240 0.501624 O\n0.021204 0.754137 0.498020 O\n0.522453 0.245560 0.502108 O\n0.140457 0.572149 0.115038 O\n0.020473 0.426613 0.885085 O\n0.601774 0.927851 0.115944 O\n0.523381 0.071304 0.885130 O\n0.874797 0.719208 0.243758 O\n0.623872 0.286406 0.753362 O\n0.380069 0.775472 0.246374 O\n0.124249 0.213825 0.754180 O\n",
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{
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"id": "mp-862561",
"created_at": "2022-09-04T14:47:08.402734Z",
"structure_string": "Sc1 Sb1 Ru2\n1.0\n0.000000 3.197888 3.197888\n3.197888 0.000000 3.197888\n3.197888 3.197888 0.000000\nSc Sb Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sb\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Sb",
"Ru"
],
"chemical_system": "Ru-Sb-Sc",
"density": 9.36453252753795,
"density_atomic": 0.0611561655565069,
"volume": 65.40632434360344,
"volume_molar": 9.847152294784863,
"formula_full": "Sc1 Sb1 Ru2",
"formula_reduced": "ScSbRu2",
"formula_anonymous": "ABC2",
"energy": -31.43788525,
"energy_per_atom": -7.8594713125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.43788525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.276000Z",
"spacegroup": 225
}
]
}