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{
"id": "mp-1207625",
"created_at": "2022-09-04T14:40:16.089877Z",
"structure_string": "Yb4 Ce4 O12\n1.0\n5.746749 0.000000 0.000000\n0.000000 5.937703 0.000000\n0.000000 0.000000 8.450438\nYb Ce O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.500000 0.500000 0.500000 Yb\n0.015781 0.452478 0.250000 Ce\n0.984219 0.547522 0.750000 Ce\n0.515781 0.047522 0.750000 Ce\n0.484219 0.952478 0.250000 Ce\n0.328651 0.173688 0.082419 O\n0.671349 0.826312 0.917581 O\n0.828651 0.326312 0.917581 O\n0.671349 0.826312 0.582419 O\n0.171349 0.673688 0.082419 O\n0.328651 0.173688 0.417581 O\n0.171349 0.673688 0.417581 O\n0.828651 0.326312 0.582419 O\n0.659770 0.596163 0.250000 O\n0.340230 0.403837 0.750000 O\n0.159770 0.903837 0.750000 O\n0.840230 0.096163 0.250000 O\n",
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{
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"structure_string": "Nd3 In1 C1\n1.0\n6.150728 0.000000 0.000000\n0.000000 6.150728 0.000000\n0.000000 0.000000 6.150728\nNd In C\n3 1 1\ndirect\n0.500000 0.000000 0.000000 Nd\n0.000000 0.500000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 C\n",
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{
"id": "mp-779528",
"created_at": "2022-09-04T14:40:11.808715Z",
"structure_string": "Ti34 N12 O48\n1.0\n9.672772 0.000000 0.000000\n0.000000 10.740962 0.000000\n0.000000 6.663044 10.717924\nTi N O\n34 12 48\ndirect\n0.856110 0.722817 0.854677 Ti\n0.859144 0.952832 0.970126 Ti\n0.196468 0.834631 0.917114 Ti\n0.359826 0.550206 0.024429 Ti\n0.302030 0.334291 0.915596 Ti\n0.640174 0.449794 0.975571 Ti\n0.637419 0.204163 0.853078 Ti\n0.362581 0.795837 0.146922 Ti\n0.697970 0.665709 0.084404 Ti\n0.143890 0.277183 0.145323 Ti\n0.140856 0.047168 0.029874 Ti\n0.197568 0.500000 0.250000 Ti\n0.803532 0.165369 0.082886 Ti\n0.864246 0.379288 0.189940 Ti\n0.864246 0.620712 0.310060 Ti\n0.636894 0.119850 0.309772 Ti\n0.636894 0.880150 0.190228 Ti\n0.697970 0.334291 0.415596 Ti\n0.359826 0.449794 0.475571 Ti\n0.362581 0.204163 0.353078 Ti\n0.143890 0.722817 0.354677 Ti\n0.140856 0.952832 0.470126 Ti\n0.803532 0.834631 0.417114 Ti\n0.859144 0.047168 0.529874 Ti\n0.856110 0.277183 0.645323 Ti\n0.196468 0.165369 0.582886 Ti\n0.302030 0.665709 0.584404 Ti\n0.363106 0.119850 0.809772 Ti\n0.637419 0.795837 0.646922 Ti\n0.640174 0.550206 0.524429 Ti\n0.363106 0.880150 0.690228 Ti\n0.802432 0.500000 0.750000 Ti\n0.135754 0.620712 0.810060 Ti\n0.135754 0.379288 0.689940 Ti\n0.779056 0.821637 0.928212 N\n0.269117 0.666571 0.083976 N\n0.730883 0.333429 0.916024 N\n0.220944 0.178363 0.071788 N\n0.772742 0.500000 0.250000 N\n0.732858 0.000000 0.250000 N\n0.269117 0.333429 0.416024 N\n0.220944 0.821637 0.428212 N\n0.779056 0.178363 0.571788 N\n0.267142 0.000000 0.750000 N\n0.730883 0.666571 0.583976 N\n0.227258 0.500000 0.750000 N\n0.047762 0.923169 0.956394 O\n0.310581 0.958073 0.979148 O\n0.048192 0.745357 0.872171 O\n0.311240 0.710391 0.855708 O\n0.190108 0.459648 0.977531 O\n0.451140 0.248341 0.874204 O\n0.548860 0.751659 0.125796 O\n0.186998 0.212279 0.853480 O\n0.452543 0.421584 0.960404 O\n0.547457 0.578416 0.039596 O\n0.813002 0.787721 0.146520 O\n0.809892 0.540352 0.022469 O\n0.310883 0.624611 0.312387 O\n0.951808 0.254643 0.127829 O\n0.047740 0.583130 0.296171 O\n0.047740 0.416870 0.203829 O\n0.310883 0.375389 0.187613 O\n0.688760 0.289609 0.144292 O\n0.689419 0.041927 0.020852 O\n0.952238 0.076831 0.043606 O\n0.809892 0.459648 0.477531 O\n0.176621 0.133163 0.316620 O\n0.456743 0.906002 0.202896 O\n0.176621 0.866837 0.183380 O\n0.456743 0.093998 0.297104 O\n0.547457 0.421584 0.460404 O\n0.548860 0.248341 0.374204 O\n0.813002 0.212279 0.353480 O\n0.048192 0.254643 0.627829 O\n0.689419 0.958073 0.479148 O\n0.688760 0.710391 0.355708 O\n0.952238 0.923169 0.456394 O\n0.951808 0.745357 0.372171 O\n0.047762 0.076831 0.543606 O\n0.311240 0.289609 0.644292 O\n0.310581 0.041927 0.520852 O\n0.186998 0.787721 0.646520 O\n0.452543 0.578416 0.539596 O\n0.543257 0.093998 0.797104 O\n0.823379 0.866837 0.683380 O\n0.823379 0.133163 0.816620 O\n0.190108 0.540352 0.522469 O\n0.451140 0.751659 0.625796 O\n0.543257 0.906002 0.702896 O\n0.689117 0.375389 0.687613 O\n0.952260 0.583130 0.796171 O\n0.689117 0.624611 0.812387 O\n0.952260 0.416870 0.703829 O\n",
"nsites": 94,
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"elements": [
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"N",
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],
"chemical_system": "N-O-Ti",
"density": 3.8228092624015058,
"density_atomic": 0.0844156656341445,
"volume": 1113.5373901734517,
"volume_molar": 7.13391372888039,
"formula_full": "Ti34 N12 O48",
"formula_reduced": "Ti17(NO4)6",
"formula_anonymous": "A6B17C24",
"energy": -892.96320214,
"energy_per_atom": -9.499608533404256,
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"updated_at": "2021-11-28T01:34:57.110000Z",
"spacegroup": 13
},
{
"id": "mp-558456",
"created_at": "2022-09-04T14:40:56.364541Z",
"structure_string": "Hg6 Se8 O10\n1.0\n7.908418 0.000000 0.000000\n-2.338065 7.593361 0.000000\n-3.310792 -1.771096 8.731726\nHg Se O\n6 8 10\ndirect\n0.013622 0.476791 0.717852 Hg\n0.270518 0.803779 0.089173 Hg\n0.015780 0.989140 0.771567 Hg\n0.729482 0.196221 0.910827 Hg\n0.986378 0.523209 0.282148 Hg\n0.984220 0.010860 0.228433 Hg\n0.221470 0.847515 0.340937 Se\n0.652246 0.638023 0.908281 Se\n0.240183 0.806632 0.811792 Se\n0.347754 0.361977 0.091719 Se\n0.759817 0.193368 0.188208 Se\n0.627256 0.663990 0.389633 Se\n0.778530 0.152485 0.659063 Se\n0.372744 0.336010 0.610367 Se\n0.430709 0.438037 0.304489 O\n0.171955 0.391227 0.543226 O\n0.790343 0.853488 0.924487 O\n0.183108 0.464185 0.026995 O\n0.209657 0.146512 0.075513 O\n0.816892 0.535815 0.973005 O\n0.626707 0.742604 0.228123 O\n0.569291 0.561963 0.695511 O\n0.828045 0.608773 0.456774 O\n0.373293 0.257396 0.771877 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 6.3185120561249715,
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"volume": 524.3530064986746,
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"formula_full": "Hg6 Se8 O10",
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"updated_at": "2021-11-28T01:34:57.109000Z",
"spacegroup": 2
},
{
"id": "mp-1041926",
"created_at": "2022-09-04T14:40:29.447763Z",
"structure_string": "Ba2 Ti3 Al1 O8\n1.0\n3.970997 0.000000 0.000000\n0.000000 3.970997 0.000000\n0.000000 0.000000 11.449162\nBa Ti Al O\n2 3 1 8\ndirect\n0.500000 0.500000 0.174463 Ba\n0.500000 0.500000 0.825537 Ba\n0.000000 0.000000 0.354629 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.645371 Ti\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.382797 O\n0.500000 0.000000 0.382797 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.187310 O\n0.000000 0.500000 0.617203 O\n0.500000 0.000000 0.617203 O\n0.000000 0.000000 0.812690 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Ba2 Ti3 Al1 O8",
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{
"id": "mp-510378",
"created_at": "2022-09-04T14:40:31.000316Z",
"structure_string": "Cs2 Mn2 Sb2\n1.0\n4.808317 0.000000 0.000000\n0.000000 4.808317 0.000000\n0.000000 0.000000 9.358489\nCs Mn Sb\n2 2 2\ndirect\n0.500000 0.000000 0.657302 Cs\n0.000000 0.500000 0.342698 Cs\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.158852 Sb\n0.000000 0.500000 0.841148 Sb\n",
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{
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"structure_string": "Mg14 Si8\n1.0\n-5.453032 0.000000 0.000000\n-0.004426 -6.206953 0.000000\n1.390218 3.018789 13.146064\nMg Si\n14 8\ndirect\n0.009694 0.722847 0.809600 Mg\n0.181046 0.201022 0.756976 Mg\n0.745583 0.902405 0.608789 Mg\n0.568382 0.412362 0.654389 Mg\n0.008576 0.351130 0.987298 Mg\n0.719029 0.758843 0.380334 Mg\n0.238059 0.699307 0.237907 Mg\n0.734910 0.270253 0.435573 Mg\n0.503499 0.557258 0.918349 Mg\n0.481235 0.084472 0.969547 Mg\n0.023138 0.876495 0.045754 Mg\n0.364214 0.203142 0.234294 Mg\n0.246075 0.526767 0.435238 Mg\n0.249366 0.040472 0.475775 Mg\n0.548725 0.833559 0.113851 Si\n0.509487 0.820538 0.782105 Si\n0.705688 0.177059 0.803282 Si\n0.897675 0.390205 0.256836 Si\n0.609552 0.453031 0.118288 Si\n0.240085 0.794184 0.625873 Si\n0.046624 0.433466 0.605716 Si\n0.869458 0.002282 0.247926 Si\n",
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{
"id": "mp-18193",
"created_at": "2022-09-04T14:40:25.628867Z",
"structure_string": "Cs2 Te14 Mo12\n1.0\n9.063882 -5.257627 0.000000\n9.063882 5.257627 0.000000\n6.014125 0.000000 8.580612\nCs Te Mo\n2 14 12\ndirect\n0.620008 0.620008 0.620008 Cs\n0.379993 0.379993 0.379993 Cs\n0.424552 0.804070 0.163639 Te\n0.163639 0.424552 0.804070 Te\n0.804070 0.163639 0.424552 Te\n0.575448 0.195930 0.836361 Te\n0.836361 0.575448 0.195930 Te\n0.195930 0.836361 0.575448 Te\n0.632120 0.980928 0.245257 Te\n0.245257 0.632120 0.980928 Te\n0.980928 0.245257 0.632120 Te\n0.367880 0.019072 0.754743 Te\n0.754743 0.367880 0.019072 Te\n0.019072 0.754743 0.367880 Te\n0.775511 0.775511 0.775511 Te\n0.224489 0.224489 0.224489 Te\n0.710874 0.881232 0.000501 Mo\n0.000501 0.710874 0.881232 Mo\n0.881232 0.000501 0.710874 Mo\n0.289126 0.118768 0.999499 Mo\n0.999499 0.289126 0.118768 Mo\n0.118768 0.999499 0.289126 Mo\n0.943865 0.813767 0.109269 Mo\n0.109269 0.943865 0.813767 Mo\n0.813767 0.109269 0.943865 Mo\n0.056135 0.186233 0.890731 Mo\n0.890731 0.056135 0.186233 Mo\n0.186233 0.890731 0.056135 Mo\n",
"nsites": 28,
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"formula_full": "Cs2 Te14 Mo12",
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{
"id": "mp-1185325",
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"structure_string": "Li1 Ca2 Pb1\n1.0\n0.000000 3.862352 3.862352\n3.862352 0.000000 3.862352\n3.862352 3.862352 0.000000\nLi Ca Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Pb\n",
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{
"id": "mp-1244989",
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"structure_string": "Zn50 S50\n1.0\n13.056834 0.260834 0.294711\n0.245561 13.220483 0.165819\n0.270282 0.175417 13.327318\nZn S\n50 50\ndirect\n0.014195 0.412731 0.053779 Zn\n0.374575 0.222470 0.134591 Zn\n0.472960 0.128463 0.938702 Zn\n0.059940 0.936111 0.042615 Zn\n0.489176 0.084247 0.564519 Zn\n0.586968 0.598235 0.953086 Zn\n0.559323 0.979463 0.137663 Zn\n0.710783 0.251719 0.363693 Zn\n0.777157 0.840068 0.677066 Zn\n0.294208 0.820678 0.023545 Zn\n0.404709 0.012755 0.335130 Zn\n0.873849 0.232509 0.918920 Zn\n0.211180 0.476567 0.680164 Zn\n0.894121 0.603758 0.259156 Zn\n0.695464 0.387009 0.766814 Zn\n0.484441 0.367120 0.955082 Zn\n0.417884 0.573510 0.070123 Zn\n0.823339 0.199317 0.624712 Zn\n0.957186 0.218756 0.160748 Zn\n0.452732 0.896917 0.968835 Zn\n0.209696 0.968529 0.372559 Zn\n0.184141 0.917501 0.620718 Zn\n0.733815 0.430813 0.157272 Zn\n0.950059 0.093542 0.411351 Zn\n0.614398 0.501255 0.400902 Zn\n0.964018 0.857112 0.452618 Zn\n0.698773 0.037598 0.847068 Zn\n0.980692 0.367357 0.407099 Zn\n0.796021 0.638930 0.497240 Zn\n0.233252 0.238564 0.829617 Zn\n0.110485 0.189828 0.596656 Zn\n0.404589 0.220506 0.650439 Zn\n0.766736 0.959106 0.278065 Zn\n0.281579 0.144861 0.994275 Zn\n0.696417 0.666120 0.746364 Zn\n0.372644 0.966698 0.146836 Zn\n0.632180 0.714786 0.260041 Zn\n0.190291 0.741220 0.199917 Zn\n0.439703 0.586488 0.613016 Zn\n0.223136 0.246202 0.342421 Zn\n0.163962 0.643972 0.898659 Zn\n0.353058 0.834939 0.390518 Zn\n0.019670 0.468811 0.838301 Zn\n0.946511 0.008355 0.703671 Zn\n0.589332 0.818910 0.657721 Zn\n0.850672 0.672522 0.005656 Zn\n0.925669 0.461368 0.636151 Zn\n0.410440 0.592360 0.878738 Zn\n0.100319 0.198116 0.973918 Zn\n0.241259 0.510889 0.425733 Zn\n0.428384 0.995703 0.823521 S\n0.566115 0.999082 0.416452 S\n0.406559 0.393876 0.104815 S\n0.506422 0.661482 0.743820 S\n0.384476 0.188655 0.303872 S\n0.933411 0.953278 0.311534 S\n0.361194 0.946797 0.594195 S\n0.111149 0.052646 0.709272 S\n0.963675 0.093774 0.031903 S\n0.622247 0.382104 0.283214 S\n0.268238 0.505799 0.842946 S\n0.005050 0.569158 0.976629 S\n0.152442 0.797585 0.806589 S\n0.642514 0.430143 0.926622 S\n0.141818 0.837934 0.475571 S\n0.851246 0.336356 0.064265 S\n0.195684 0.924162 0.174938 S\n0.420644 0.264381 0.837952 S\n0.626094 0.085454 0.004322 S\n0.960578 0.301987 0.574996 S\n0.276662 0.594880 0.560412 S\n0.023394 0.297355 0.841643 S\n0.129143 0.122556 0.425690 S\n0.235466 0.296946 0.659283 S\n0.119745 0.292718 0.124841 S\n0.047315 0.556630 0.693141 S\n0.454291 0.679511 0.205681 S\n0.893130 0.753711 0.571845 S\n0.249182 0.656493 0.053633 S\n0.498446 0.435636 0.530465 S\n0.324633 0.679012 0.309336 S\n0.009061 0.724784 0.210112 S\n0.683707 0.857683 0.175211 S\n0.945031 0.804165 0.087562 S\n0.917730 0.535338 0.410886 S\n0.857794 0.041594 0.557839 S\n0.837228 0.927505 0.812283 S\n0.759943 0.603201 0.155712 S\n0.150689 0.405725 0.343034 S\n0.635605 0.666081 0.428613 S\n0.709432 0.715918 0.911679 S\n0.446458 0.819523 0.540086 S\n0.663861 0.226813 0.541020 S\n0.186169 0.907454 0.910639 S\n0.757177 0.519771 0.661215 S\n0.645730 0.094157 0.310411 S\n0.565112 0.989698 0.735799 S\n0.759058 0.214434 0.791450 S\n0.575131 0.331619 0.625569 S\n0.890842 0.241350 0.326048 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.5213336439795935,
"density_atomic": 0.04351102216857247,
"volume": 2298.2682321866687,
"volume_molar": 13.84049479846448,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -335.77965147,
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"energy_above_hull": null,
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"energy_uncorrected": -310.62965147,
"band_gap": 0.9623000000000002,
"is_gap_direct": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.087000Z",
"spacegroup": 1
},
{
"id": "mp-675264",
"created_at": "2022-09-04T14:40:53.496225Z",
"structure_string": "Na2 Co16 O32\n1.0\n6.711113 0.000000 0.000000\n1.607799 6.994409 0.000000\n0.649053 2.441215 11.956000\nNa Co O\n2 16 32\ndirect\n0.617079 0.147956 0.090936 Na\n0.382921 0.852044 0.909064 Na\n0.873464 0.281265 0.864055 Co\n0.792017 0.733116 0.632747 Co\n0.649892 0.130101 0.704077 Co\n0.500000 0.500000 0.500000 Co\n0.285477 0.354437 0.816409 Co\n0.296859 0.677188 0.640445 Co\n0.350108 0.869899 0.295923 Co\n0.207983 0.266884 0.367253 Co\n0.110331 0.096336 0.681123 Co\n0.000000 0.500000 0.500000 Co\n0.059925 0.251416 0.121811 Co\n0.126536 0.718735 0.135945 Co\n0.889669 0.903664 0.318877 Co\n0.703141 0.322812 0.359555 Co\n0.714523 0.645563 0.183591 Co\n0.940075 0.748584 0.878189 Co\n0.483533 0.213304 0.318436 O\n0.348349 0.900653 0.122054 O\n0.848051 0.266078 0.711195 O\n0.563178 0.522998 0.108873 O\n0.634183 0.487919 0.869151 O\n0.438601 0.983739 0.702083 O\n0.303679 0.100876 0.069843 O\n0.562370 0.623463 0.324822 O\n0.437630 0.376537 0.675178 O\n0.696321 0.899124 0.930157 O\n0.561399 0.016261 0.297917 O\n0.943550 0.406930 0.379775 O\n0.151949 0.733922 0.288805 O\n0.365817 0.512081 0.130849 O\n0.436822 0.477002 0.891127 O\n0.651651 0.099347 0.877946 O\n0.244588 0.870877 0.498347 O\n0.847043 0.853910 0.170531 O\n0.732421 0.578958 0.538431 O\n0.118796 0.107271 0.278651 O\n0.904035 0.220057 0.019511 O\n0.516467 0.786696 0.681564 O\n0.980312 0.498966 0.144875 O\n0.811118 0.940603 0.477782 O\n0.019688 0.501034 0.855125 O\n0.188882 0.059397 0.522218 O\n0.095965 0.779943 0.980489 O\n0.881204 0.892729 0.721349 O\n0.267579 0.421042 0.461569 O\n0.152957 0.146090 0.829469 O\n0.755412 0.129123 0.501653 O\n0.056450 0.593070 0.620225 O\n",
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],
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"density": 4.44085815412556,
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},
{
"id": "mp-1223750",
"created_at": "2022-09-04T14:40:55.550154Z",
"structure_string": "K9 In9 Ge1 Sb22\n1.0\n11.547435 0.000000 0.000000\n-0.167694 11.863577 0.000000\n-5.579506 -5.462752 11.176536\nK In Ge Sb\n9 9 1 22\ndirect\n0.129109 0.147765 0.611235 K\n0.870200 0.853533 0.389870 K\n0.452490 0.495623 0.642830 K\n0.547293 0.506023 0.358013 K\n0.499518 0.499869 0.999299 K\n0.873105 0.829578 0.738734 K\n0.125916 0.170944 0.260956 K\n0.121992 0.186045 0.940311 K\n0.877747 0.814094 0.058879 K\n0.239418 0.742391 0.832414 In\n0.760341 0.257629 0.167397 In\n0.250355 0.746387 0.472059 In\n0.750485 0.254348 0.529633 In\n0.756009 0.214844 0.826555 In\n0.244236 0.785888 0.172476 In\n0.574046 0.929641 0.836580 In\n0.425344 0.069007 0.164097 In\n0.587855 0.923381 0.503300 In\n0.416800 0.073628 0.497841 Ge\n0.517331 0.757072 0.923093 Sb\n0.482874 0.244034 0.077108 Sb\n0.383457 0.084190 0.823422 Sb\n0.616276 0.914728 0.174347 Sb\n0.123114 0.804175 0.627535 Sb\n0.875489 0.196607 0.372248 Sb\n0.513990 0.761335 0.252861 Sb\n0.480965 0.230866 0.733331 Sb\n0.081332 0.417069 0.522839 Sb\n0.917949 0.582957 0.477043 Sb\n0.123136 0.483587 0.763042 Sb\n0.876140 0.516538 0.237049 Sb\n0.525331 0.761411 0.594801 Sb\n0.470082 0.228675 0.409968 Sb\n0.836816 0.087573 0.642803 Sb\n0.177491 0.924191 0.366341 Sb\n0.867062 0.509515 0.728627 Sb\n0.132546 0.492578 0.271946 Sb\n0.826273 0.092905 0.983770 Sb\n0.172241 0.907610 0.015380 Sb\n0.862258 0.483349 0.929665 Sb\n0.135589 0.518416 0.070301 Sb\n",
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],
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}
]
}