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{
"id": "mp-1338706",
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{
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"structure_string": "Y16 Cu6 Si6 S42\n1.0\n17.298326 0.000000 0.000000\n0.000000 9.818048 0.000000\n0.000000 4.904762 8.566556\nY Cu Si S\n16 6 6 42\ndirect\n0.748384 0.235910 0.640161 Y\n0.421099 0.234354 0.646732 Y\n0.083250 0.234765 0.631542 Y\n0.921099 0.765646 0.353268 Y\n0.583250 0.765235 0.368458 Y\n0.248384 0.764090 0.359839 Y\n0.754013 0.641294 0.126334 Y\n0.419659 0.636466 0.130778 Y\n0.919720 0.868536 0.771154 Y\n0.584765 0.868818 0.765060 Y\n0.247949 0.866203 0.772658 Y\n0.919659 0.363534 0.869222 Y\n0.254013 0.358706 0.873666 Y\n0.747949 0.133797 0.227342 Y\n0.419720 0.131464 0.228846 Y\n0.084765 0.131182 0.234940 Y\n0.768178 0.996884 0.999148 Cu\n0.430481 0.999770 0.000813 Cu\n0.098239 0.987481 0.003807 Cu\n0.930481 0.000230 0.999187 Cu\n0.598239 0.012519 0.996193 Cu\n0.268178 0.003116 0.000852 Cu\n0.722977 0.661876 0.670801 Si\n0.392454 0.672877 0.662493 Si\n0.055658 0.663832 0.669015 Si\n0.892454 0.327123 0.337507 Si\n0.555658 0.336168 0.330985 Si\n0.222977 0.338124 0.329199 Si\n0.758504 0.909186 0.831408 S\n0.427900 0.907608 0.835194 S\n0.090822 0.914303 0.827300 S\n0.836901 0.105190 0.479950 S\n0.507054 0.107968 0.478487 S\n0.174608 0.108205 0.478312 S\n0.678323 0.335329 0.334168 S\n0.345937 0.332847 0.334387 S\n0.012793 0.326522 0.337538 S\n0.917279 0.744659 0.087430 S\n0.594280 0.750639 0.089842 S\n0.266884 0.744918 0.092748 S\n0.842109 0.411688 0.109839 S\n0.509509 0.414354 0.106563 S\n0.174186 0.412757 0.105597 S\n0.674608 0.891795 0.521688 S\n0.336901 0.894810 0.520050 S\n0.007054 0.892032 0.521513 S\n0.674186 0.587243 0.894403 S\n0.342109 0.588312 0.890161 S\n0.009509 0.585646 0.893437 S\n0.766884 0.255082 0.907252 S\n0.417279 0.255341 0.912570 S\n0.094280 0.249361 0.910158 S\n0.759928 0.838176 0.256740 S\n0.427698 0.834641 0.258285 S\n0.093020 0.840029 0.259531 S\n0.845937 0.667153 0.665613 S\n0.512793 0.673478 0.662462 S\n0.178323 0.664671 0.665832 S\n0.677553 0.523906 0.578044 S\n0.341281 0.522482 0.586146 S\n0.007913 0.519991 0.582987 S\n0.927698 0.165359 0.741715 S\n0.593020 0.159971 0.740469 S\n0.259928 0.161824 0.743260 S\n0.841281 0.477518 0.413854 S\n0.507913 0.480009 0.417013 S\n0.177553 0.476094 0.421956 S\n0.927900 0.092392 0.164806 S\n0.590822 0.085697 0.172700 S\n0.258504 0.090814 0.168592 S\n",
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{
"id": "mp-1259975",
"created_at": "2022-09-04T14:40:00.129084Z",
"structure_string": "Y16 Cu6 Si6 Se42\n1.0\n18.244304 0.000000 0.000000\n0.000000 10.272094 0.000000\n0.000000 5.106850 8.931288\nY Cu Si Se\n16 6 6 42\ndirect\n0.308772 0.135324 0.221867 Y\n0.637438 0.136470 0.222758 Y\n0.974094 0.132935 0.229707 Y\n0.309258 0.227761 0.646819 Y\n0.637661 0.229018 0.641401 Y\n0.973028 0.227068 0.635316 Y\n0.143220 0.357082 0.869350 Y\n0.808290 0.361186 0.865135 Y\n0.137438 0.863530 0.777242 Y\n0.474094 0.867065 0.770293 Y\n0.808772 0.864676 0.778133 Y\n0.308290 0.638814 0.134865 Y\n0.643220 0.642918 0.130650 Y\n0.137661 0.770982 0.358599 Y\n0.473028 0.772932 0.364684 Y\n0.809258 0.772239 0.353181 Y\n0.322048 0.000627 0.000274 Cu\n0.659045 0.997836 0.999538 Cu\n0.990157 0.995476 0.001813 Cu\n0.159045 0.002164 0.000462 Cu\n0.490157 0.004524 0.998187 Cu\n0.822048 0.999373 0.999726 Cu\n0.280748 0.671867 0.663044 Si\n0.611625 0.663542 0.669755 Si\n0.943870 0.663385 0.668474 Si\n0.111625 0.336458 0.330245 Si\n0.443870 0.336615 0.331526 Si\n0.780748 0.328133 0.336956 Si\n0.317899 0.901939 0.835995 Se\n0.648835 0.902650 0.833454 Se\n0.981064 0.906026 0.834025 Se\n0.062842 0.477519 0.425657 Se\n0.394548 0.481297 0.423654 Se\n0.727121 0.479730 0.419336 Se\n0.317541 0.836041 0.262325 Se\n0.650234 0.838403 0.261968 Se\n0.983180 0.838892 0.260372 Se\n0.148835 0.097350 0.166546 Se\n0.481064 0.093974 0.165975 Se\n0.817899 0.098061 0.164005 Se\n0.061176 0.099433 0.480840 Se\n0.394488 0.100969 0.480409 Se\n0.724426 0.098431 0.481406 Se\n0.150234 0.161597 0.738032 Se\n0.483180 0.161108 0.739628 Se\n0.817541 0.163959 0.737675 Se\n0.227121 0.520270 0.580664 Se\n0.562842 0.522481 0.574343 Se\n0.894548 0.518703 0.576346 Se\n0.237225 0.332793 0.333588 Se\n0.569281 0.334961 0.333781 Se\n0.904008 0.331405 0.334090 Se\n0.228161 0.582424 0.898061 Se\n0.559646 0.581659 0.900770 Se\n0.896242 0.579205 0.901541 Se\n0.069281 0.665039 0.666219 Se\n0.404008 0.668595 0.665910 Se\n0.737225 0.667207 0.666412 Se\n0.310990 0.260693 0.905315 Se\n0.654795 0.260060 0.901839 Se\n0.984416 0.259849 0.902748 Se\n0.154795 0.739940 0.098161 Se\n0.484416 0.740151 0.097252 Se\n0.810990 0.739307 0.094685 Se\n0.059646 0.418341 0.099230 Se\n0.396242 0.420795 0.098459 Se\n0.728161 0.417576 0.101939 Se\n0.224426 0.901569 0.518594 Se\n0.561176 0.900567 0.519160 Se\n0.894488 0.899031 0.519591 Se\n",
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{
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"id": "mp-1216272",
"created_at": "2022-09-04T14:43:12.619815Z",
"structure_string": "Y16 Mg3 Al1 Ni4\n1.0\n8.306551 -4.845061 0.000000\n8.306551 4.845061 0.000000\n5.480514 0.000000 7.901732\nY Mg Al Ni\n16 3 1 4\ndirect\n0.435179 0.069301 0.435179 Y\n0.069301 0.435179 0.435179 Y\n0.435179 0.435179 0.069301 Y\n0.064801 0.435206 0.064801 Y\n0.435206 0.064801 0.064801 Y\n0.064801 0.064801 0.435206 Y\n0.813634 0.187099 0.813634 Y\n0.187099 0.813634 0.813634 Y\n0.813634 0.813634 0.187099 Y\n0.189901 0.809945 0.189901 Y\n0.809945 0.189901 0.189901 Y\n0.189901 0.189901 0.809945 Y\n0.652999 0.652999 0.652999 Y\n0.650745 0.650745 0.044869 Y\n0.044869 0.650745 0.650745 Y\n0.650745 0.044869 0.650745 Y\n0.420000 0.420000 0.734562 Mg\n0.734562 0.420000 0.420000 Mg\n0.420000 0.734562 0.420000 Mg\n0.418344 0.418344 0.418344 Al\n0.857370 0.857370 0.857370 Ni\n0.857820 0.857820 0.426146 Ni\n0.426146 0.857820 0.857820 Ni\n0.857820 0.426146 0.857820 Ni\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Al",
"Ni"
],
"chemical_system": "Al-Mg-Ni-Y",
"density": 4.587637069711958,
"density_atomic": 0.03773453174647265,
"volume": 636.0222027200184,
"volume_molar": 15.95923013027169,
"formula_full": "Y16 Mg3 Al1 Ni4",
"formula_reduced": "Y16Mg3AlNi4",
"formula_anonymous": "AB3C4D16",
"energy": -140.77287467,
"energy_per_atom": -5.865536444583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.77287467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0285006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.017000Z",
"spacegroup": 160
}
]
}