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{
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{
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"structure_string": "Tm22 Ge20\n1.0\n-5.404078 5.404078 8.089818\n5.404078 -5.404078 8.089818\n5.404078 5.404078 -8.089818\nTm Ge\n22 20\ndirect\n0.810005 0.062526 0.252521 Tm\n0.810005 0.557484 0.747479 Tm\n0.062526 0.810005 0.252521 Tm\n0.557484 0.810005 0.747479 Tm\n0.189995 0.937474 0.747479 Tm\n0.189995 0.442516 0.252521 Tm\n0.937474 0.189995 0.747479 Tm\n0.442516 0.189995 0.252521 Tm\n0.176795 0.176795 0.353590 Tm\n0.823205 0.823205 0.646410 Tm\n0.176795 0.823205 0.000000 Tm\n0.823205 0.176795 0.000000 Tm\n0.660357 0.660357 0.000000 Tm\n0.339643 0.339643 0.000000 Tm\n0.602767 0.926626 0.323859 Tm\n0.602767 0.278909 0.676141 Tm\n0.926626 0.602767 0.323859 Tm\n0.278909 0.602767 0.676141 Tm\n0.397233 0.073374 0.676141 Tm\n0.397233 0.721091 0.323859 Tm\n0.073374 0.397233 0.676141 Tm\n0.721091 0.397233 0.323859 Tm\n0.360991 0.000000 0.360991 Ge\n0.639009 0.000000 0.639009 Ge\n0.000000 0.639009 0.639009 Ge\n0.000000 0.360991 0.360991 Ge\n0.885172 0.885172 0.000000 Ge\n0.114828 0.114828 0.000000 Ge\n0.379020 0.379020 0.758041 Ge\n0.620980 0.620980 0.241959 Ge\n0.379020 0.620980 0.000000 Ge\n0.620980 0.379020 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.890530 0.890530 0.419700 Ge\n0.470830 0.470830 0.580300 Ge\n0.890530 0.470830 0.000000 Ge\n0.470830 0.890530 0.000000 Ge\n0.109470 0.109470 0.580300 Ge\n0.529170 0.529170 0.419700 Ge\n0.109470 0.529170 0.000000 Ge\n0.529170 0.109470 0.000000 Ge\n",
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{
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"structure_string": "Ta2 Se4\n1.0\n1.737111 -3.008764 0.000000\n1.737111 3.008764 0.000000\n0.000000 0.000000 13.703180\nTa Se\n2 4\ndirect\n0.000000 0.000000 0.250000 Ta\n0.000000 0.000000 0.750000 Ta\n0.333333 0.666667 0.372816 Se\n0.666667 0.333333 0.627184 Se\n0.666667 0.333333 0.872816 Se\n0.333333 0.666667 0.127184 Se\n",
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{
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{
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{
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"structure_string": "Ti68 O34\n1.0\n11.543057 0.442918 0.012085\n0.476552 10.958635 0.578111\n0.023291 0.545058 11.065886\nTi O\n68 34\ndirect\n0.173801 0.736969 0.187196 Ti\n0.706322 0.914159 0.755020 Ti\n0.822215 0.477912 0.340297 Ti\n0.902741 0.474575 0.080847 Ti\n0.034077 0.039236 0.897468 Ti\n0.668591 0.135573 0.033748 Ti\n0.063929 0.038132 0.354099 Ti\n0.274539 0.922508 0.019820 Ti\n0.285880 0.916549 0.288282 Ti\n0.465153 0.730033 0.871046 Ti\n0.956437 0.697644 0.447486 Ti\n0.437481 0.712600 0.372472 Ti\n0.422714 0.223466 0.324071 Ti\n0.046257 0.552537 0.281452 Ti\n0.241959 0.385180 0.635276 Ti\n0.447686 0.953092 0.714328 Ti\n0.439635 0.754374 0.128598 Ti\n0.215443 0.850763 0.788855 Ti\n0.819001 0.444586 0.844441 Ti\n0.865468 0.197306 0.573659 Ti\n0.846376 0.926318 0.045744 Ti\n0.439068 0.089111 0.924583 Ti\n0.953998 0.873073 0.264350 Ti\n0.266086 0.629638 0.996423 Ti\n0.011408 0.306975 0.727183 Ti\n0.699263 0.338238 0.128831 Ti\n0.621992 0.887017 -0.000036 Ti\n0.842494 0.927423 0.489648 Ti\n0.000461 0.295970 0.305296 Ti\n0.348697 0.535882 0.800811 Ti\n0.910051 0.149978 0.110366 Ti\n0.066751 0.065679 0.626045 Ti\n0.294750 0.310836 0.895423 Ti\n0.323993 0.982486 0.511326 Ti\n0.211558 0.621822 0.464914 Ti\n0.704648 0.394913 0.624739 Ti\n0.634944 0.588671 0.168140 Ti\n0.153792 0.420189 0.109215 Ti\n0.640067 0.099241 0.557161 Ti\n0.701660 0.284583 0.388694 Ti\n0.251864 0.408396 0.353368 Ti\n0.493331 0.429526 0.464952 Ti\n0.676451 0.633817 0.473917 Ti\n0.117255 0.636206 0.679902 Ti\n0.065578 0.498911 0.867142 Ti\n0.008237 0.710131 0.988296 Ti\n0.860286 0.691384 0.182965 Ti\n0.275607 0.149036 0.144347 Ti\n0.824849 0.147233 0.842814 Ti\n0.766899 0.053779 0.270679 Ti\n0.425521 0.208924 0.592232 Ti\n0.596096 0.611713 0.712155 Ti\n0.120359 0.844070 0.537494 Ti\n0.472076 0.283858 0.066650 Ti\n0.960104 0.864377 0.733400 Ti\n0.363730 0.737873 0.625987 Ti\n0.000393 0.473326 0.523668 Ti\n0.243919 0.127250 0.760001 Ti\n0.196968 0.202697 0.467832 Ti\n0.748871 0.678601 0.931344 Ti\n0.406547 0.520381 0.206270 Ti\n0.491367 0.010113 0.178113 Ti\n0.845885 0.652254 0.664461 Ti\n0.551194 0.500747 0.945832 Ti\n0.574009 0.860194 0.532734 Ti\n0.046687 0.270948 0.955500 Ti\n0.674576 0.825740 0.278623 Ti\n0.520298 0.313797 0.806442 Ti\n0.963345 0.883165 0.915733 O\n0.999819 0.309605 0.124791 O\n0.688725 0.736040 0.617375 O\n0.727411 0.497246 0.010746 O\n0.752461 0.092682 0.687188 O\n0.542743 0.439099 0.125056 O\n0.952827 0.499597 0.708904 O\n0.329606 0.972391 0.844634 O\n0.484186 0.031013 0.544704 O\n0.284243 0.568100 0.631318 O\n0.014910 0.173081 0.457841 O\n0.223726 0.547437 0.191125 O\n0.123135 0.893218 0.260078 O\n0.282414 0.798014 0.458072 O\n0.669807 0.450666 0.449117 O\n0.834745 0.303292 0.726207 O\n0.780245 0.109620 0.442929 O\n0.194931 0.270396 0.034842 O\n0.732905 0.644599 0.300012 O\n0.728445 0.003443 0.910309 O\n0.554434 0.316319 0.632859 O\n0.823444 0.773188 0.793364 O\n0.163726 0.788902 0.002361 O\n0.644811 0.437325 0.799528 O\n0.826217 0.302193 0.261721 O\n0.454299 0.915922 0.030103 O\n0.540384 0.242631 0.441417 O\n0.364376 0.544344 0.388237 O\n0.142062 0.236234 0.633857 O\n0.671898 0.973240 0.147983 O\n0.912500 0.578985 0.921488 O\n0.507834 0.661540 0.544198 O\n0.796686 0.256981 0.986883 O\n0.370525 0.064481 0.300254 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.525877340966543,
"density_atomic": 0.07317991867932226,
"volume": 1393.8249979064428,
"volume_molar": 8.229225815881671,
"formula_full": "Ti68 O34",
"formula_reduced": "Ti2O",
"formula_anonymous": "AB2",
"energy": -879.7527384,
"energy_per_atom": -8.625026847058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -856.3947384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2780727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.242000Z",
"spacegroup": 1
},
{
"id": "mp-1075392",
"created_at": "2022-09-04T14:46:00.121818Z",
"structure_string": "Mg6 Si8\n1.0\n3.613492 0.000000 0.000000\n0.645366 7.720111 0.000000\n0.886393 1.763142 9.967756\nMg Si\n6 8\ndirect\n0.334910 0.467891 0.328458 Mg\n0.977842 0.800280 0.112191 Mg\n0.744218 0.920986 0.606772 Mg\n0.263309 0.835797 0.375474 Mg\n0.487338 0.451982 0.030688 Mg\n0.285468 0.289822 0.621057 Mg\n0.725657 0.752989 0.878786 Si\n0.758582 0.521688 0.752747 Si\n0.486931 0.152910 0.231072 Si\n0.945694 0.166002 0.385057 Si\n0.209194 0.953200 0.809389 Si\n0.780828 0.219849 0.850769 Si\n0.735980 0.593640 0.514810 Si\n0.264117 0.119714 0.002618 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2126141194003974,
"density_atomic": 0.050347741653152936,
"volume": 278.06609671683805,
"volume_molar": 11.961094107232665,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -49.82252969,
"energy_per_atom": -3.558752120714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.39052969,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.083000Z",
"spacegroup": 1
}
]
}