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{
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{
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"structure_string": "H16 S16 O56\n1.0\n7.912970 6.521709 0.000000\n-7.912970 6.521709 0.000000\n0.000000 4.504766 12.244018\nH S O\n16 16 56\ndirect\n0.191298 0.031817 0.393365 H\n0.968183 0.808702 0.106635 H\n0.808702 0.968183 0.606635 H\n0.031817 0.191298 0.893365 H\n0.037544 0.376647 0.102305 H\n0.623353 0.962456 0.397695 H\n0.962456 0.623353 0.897695 H\n0.376647 0.037544 0.602305 H\n0.165657 0.547663 0.407546 H\n0.452337 0.834343 0.092454 H\n0.834343 0.452337 0.592454 H\n0.547663 0.165657 0.907546 H\n0.427748 0.547547 0.939876 H\n0.452453 0.572252 0.560124 H\n0.572252 0.452453 0.060124 H\n0.547547 0.427748 0.439876 H\n0.188607 0.359274 0.361052 S\n0.640726 0.811393 0.138948 S\n0.811393 0.640726 0.638948 S\n0.359274 0.188607 0.861052 S\n0.360888 0.360869 0.153178 S\n0.639131 0.639112 0.346822 S\n0.639112 0.639131 0.846822 S\n0.360869 0.360888 0.653178 S\n0.834367 0.185204 0.856523 S\n0.814796 0.165633 0.643477 S\n0.165633 0.814796 0.143477 S\n0.185204 0.834367 0.356523 S\n0.813901 0.347083 0.132922 S\n0.652917 0.186099 0.367078 S\n0.186099 0.652917 0.867078 S\n0.347083 0.813901 0.632922 S\n0.329310 0.432960 0.252575 O\n0.567040 0.670690 0.247425 O\n0.670690 0.567040 0.747425 O\n0.432960 0.329310 0.752575 O\n0.876105 0.123895 0.750000 O\n0.123895 0.876105 0.250000 O\n0.781720 0.218280 0.250000 O\n0.218280 0.781720 0.750000 O\n0.069003 0.357820 0.321851 O\n0.642180 0.930997 0.178149 O\n0.930997 0.642180 0.678149 O\n0.357820 0.069003 0.821851 O\n0.215039 0.238236 0.421944 O\n0.761764 0.784961 0.078056 O\n0.784961 0.761764 0.578056 O\n0.238236 0.215039 0.921944 O\n0.216137 0.473495 0.420830 O\n0.526505 0.783863 0.079170 O\n0.783863 0.526505 0.579170 O\n0.473495 0.216137 0.920830 O\n0.330800 0.447296 0.061776 O\n0.552704 0.669200 0.438224 O\n0.669200 0.552704 0.938224 O\n0.447296 0.330800 0.561776 O\n0.519465 0.384274 0.132922 O\n0.615726 0.480535 0.367078 O\n0.480535 0.615726 0.867078 O\n0.384274 0.519465 0.632922 O\n0.294431 0.217352 0.192156 O\n0.782648 0.705569 0.307844 O\n0.705569 0.782648 0.807844 O\n0.217352 0.294431 0.692156 O\n0.698517 0.103960 0.920231 O\n0.896040 0.301483 0.579769 O\n0.301483 0.896040 0.079769 O\n0.103960 0.698517 0.420231 O\n0.862735 0.331998 0.819427 O\n0.668002 0.137265 0.680573 O\n0.137265 0.668002 0.180573 O\n0.331998 0.862735 0.319427 O\n0.936143 0.131694 0.917358 O\n0.868306 0.063857 0.582642 O\n0.063857 0.868306 0.082642 O\n0.131694 0.936143 0.417358 O\n0.957078 0.052710 0.201428 O\n0.947290 0.042922 0.298572 O\n0.042922 0.947290 0.798572 O\n0.052710 0.957078 0.701428 O\n0.963900 0.326371 0.077627 O\n0.673629 0.036100 0.422373 O\n0.036100 0.673629 0.922373 O\n0.326371 0.963900 0.577627 O\n0.834053 0.477344 0.161521 O\n0.522656 0.165947 0.338479 O\n0.165947 0.522656 0.838479 O\n0.477344 0.834053 0.661521 O\n",
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{
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"structure_string": "La2 Cl6 O18\n1.0\n4.330823 -7.772523 0.000000\n4.330823 7.772523 0.000000\n0.000000 0.000000 10.254380\nLa Cl O\n2 6 18\ndirect\n0.329919 0.663836 0.250000 La\n0.663836 0.329919 0.750000 La\n0.743404 0.002145 0.001187 Cl\n0.002145 0.743404 0.998813 Cl\n0.258136 0.258136 0.000000 Cl\n0.743404 0.002145 0.498813 Cl\n0.002145 0.743404 0.501187 Cl\n0.258136 0.258136 0.500000 Cl\n0.572765 0.828649 0.010802 O\n0.167335 0.739957 0.005848 O\n0.262945 0.428332 0.008656 O\n0.572765 0.828649 0.489198 O\n0.167335 0.739957 0.494152 O\n0.262945 0.428332 0.491344 O\n0.828649 0.572765 0.510802 O\n0.739957 0.167335 0.505848 O\n0.428332 0.262945 0.508656 O\n0.828649 0.572765 0.989198 O\n0.739957 0.167335 0.994152 O\n0.428332 0.262945 0.991344 O\n0.397051 0.929312 0.250000 O\n0.066668 0.464900 0.250000 O\n0.532806 0.608069 0.250000 O\n0.929312 0.397051 0.750000 O\n0.464900 0.066668 0.750000 O\n0.608069 0.532806 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:43:41.267452Z",
"structure_string": "K12 P44\n1.0\n10.738362 0.000000 0.000000\n0.000000 10.869020 0.000000\n0.000000 0.000000 13.919835\nK P\n12 44\ndirect\n0.765894 0.569903 0.993088 K\n0.734106 0.069903 0.506912 K\n0.265894 0.430097 0.506912 K\n0.234106 0.930097 0.993088 K\n0.234106 0.430097 0.006912 K\n0.265894 0.930097 0.493088 K\n0.734106 0.569903 0.493088 K\n0.765894 0.069903 0.006912 K\n0.500000 0.750000 0.219858 K\n0.000000 0.250000 0.280142 K\n0.500000 0.250000 0.780142 K\n0.000000 0.750000 0.719858 K\n0.489012 0.986366 0.653959 P\n0.010988 0.486366 0.846041 P\n0.989012 0.013634 0.846041 P\n0.510988 0.513634 0.653959 P\n0.510988 0.013634 0.346041 P\n0.989012 0.513634 0.153959 P\n0.010988 0.986366 0.153959 P\n0.489012 0.486366 0.346041 P\n0.581982 0.812659 0.624159 P\n0.918018 0.312659 0.875841 P\n0.081982 0.187341 0.875841 P\n0.418018 0.687341 0.624159 P\n0.000000 0.750000 0.475872 P\n0.500000 0.250000 0.024128 P\n0.000000 0.250000 0.524128 P\n0.500000 0.750000 0.975872 P\n0.677201 0.255804 0.237414 P\n0.822799 0.755804 0.262586 P\n0.177201 0.744196 0.262586 P\n0.322799 0.244196 0.237414 P\n0.322799 0.744196 0.762586 P\n0.177201 0.244196 0.737414 P\n0.822799 0.255804 0.737414 P\n0.677201 0.755804 0.762586 P\n0.589056 0.069774 0.209179 P\n0.910944 0.569774 0.290821 P\n0.089056 0.930226 0.290821 P\n0.410944 0.430226 0.209179 P\n0.410944 0.930226 0.790821 P\n0.089056 0.430226 0.709179 P\n0.910944 0.069774 0.709179 P\n0.589056 0.569774 0.790821 P\n0.580962 0.376646 0.128183 P\n0.919038 0.876646 0.371817 P\n0.080962 0.623354 0.371817 P\n0.419038 0.123354 0.128183 P\n0.419038 0.623354 0.871817 P\n0.080962 0.123354 0.628183 P\n0.919038 0.376646 0.628183 P\n0.580962 0.876646 0.871817 P\n0.581982 0.312659 0.375841 P\n0.918018 0.812659 0.124159 P\n0.081982 0.687341 0.124159 P\n0.418018 0.187341 0.375841 P\n",
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{
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"structure_string": "H46 Ru2 S4 N10 Cl2 O24\n1.0\n-0.017534 0.009084 6.470063\n-9.706790 -0.062827 1.570364\n-1.817065 -13.735860 2.581065\nH Ru S N Cl O\n46 2 4 10 2 24\ndirect\n0.845653 0.770593 0.217857 H\n0.154347 0.229407 0.782143 H\n0.672562 0.710833 0.310634 H\n0.327438 0.289167 0.689366 H\n0.628318 0.714812 0.197216 H\n0.371682 0.285188 0.802784 H\n0.064370 0.600826 0.368819 H\n0.935630 0.399174 0.631181 H\n0.239129 0.467021 0.331996 H\n0.760871 0.532979 0.668004 H\n0.224021 0.624032 0.261154 H\n0.775979 0.375968 0.738846 H\n0.861282 0.380725 0.425991 H\n0.138718 0.619275 0.574009 H\n0.682620 0.521353 0.411304 H\n0.317380 0.478647 0.588696 H\n0.641844 0.371216 0.381665 H\n0.358156 0.628784 0.618335 H\n0.201001 0.627198 0.105411 H\n0.798999 0.372802 0.894589 H\n0.174715 0.478539 0.067326 H\n0.825285 0.521461 0.932674 H\n0.989246 0.618455 0.055763 H\n0.010754 0.381545 0.944237 H\n0.981289 0.218590 0.265022 H\n0.018711 0.781410 0.734978 H\n0.199135 0.271056 0.287062 H\n0.800865 0.728944 0.712938 H\n0.168241 0.270805 0.171796 H\n0.831759 0.729195 0.828204 H\n0.628925 0.157757 0.581089 H\n0.371075 0.842243 0.418911 H\n0.792473 0.824921 0.966068 H\n0.207527 0.175079 0.033932 H\n0.684505 0.184503 0.132901 H\n0.315495 0.815497 0.867099 H\n0.748478 0.012556 0.557089 H\n0.251522 0.987444 0.442911 H\n0.792102 0.034430 0.352792 H\n0.207898 0.965570 0.647208 H\n0.724481 0.087805 0.049810 H\n0.275519 0.912195 0.950190 H\n0.625183 0.737933 0.029698 H\n0.374817 0.262067 0.970302 H\n0.615178 0.162985 0.347011 H\n0.384822 0.837015 0.652989 H\n0.912383 0.491912 0.237847 Ru\n0.087617 0.508088 0.762153 Ru\n0.729134 0.742239 0.503914 S\n0.270866 0.257761 0.496086 S\n0.736890 0.107266 0.845364 S\n0.263110 0.892734 0.154636 S\n0.745199 0.695380 0.240757 N\n0.254801 0.304620 0.759243 N\n0.137580 0.553672 0.307416 N\n0.862420 0.446328 0.692584 N\n0.756760 0.433691 0.380547 N\n0.243240 0.566309 0.619453 N\n0.093196 0.562031 0.100221 N\n0.906804 0.437969 0.899779 N\n0.090129 0.289776 0.239593 N\n0.909871 0.710224 0.760407 N\n0.665452 0.429112 0.165094 Cl\n0.334548 0.570888 0.834906 Cl\n0.584209 0.698386 0.445492 O\n0.415791 0.301614 0.554508 O\n0.637618 0.709024 0.611032 O\n0.362382 0.290976 0.388968 O\n0.940672 0.658060 0.485980 O\n0.059328 0.341940 0.514020 O\n0.737822 0.892094 0.479027 O\n0.262178 0.107906 0.520973 O\n0.613233 0.042016 0.788637 O\n0.386767 0.957984 0.211363 O\n0.616492 0.246174 0.870990 O\n0.383508 0.753826 0.129010 O\n0.761055 0.012757 0.936993 O\n0.238945 0.987243 0.063007 O\n0.940096 0.131896 0.784160 O\n0.059904 0.868104 0.215840 O\n0.763977 0.727206 0.986575 O\n0.236023 0.272794 0.013425 O\n0.752377 0.088737 0.595074 O\n0.247623 0.911263 0.404926 O\n0.766414 0.132723 0.326389 O\n0.233586 0.867277 0.673611 O\n0.751054 0.093965 0.115439 O\n0.248946 0.906035 0.884561 O\n",
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{
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"id": "mp-1199289",
"created_at": "2022-09-04T14:47:55.827076Z",
"structure_string": "K8 Ru2 C12 N12 O4\n1.0\n8.623017 4.757429 0.000000\n-8.623017 4.757429 0.000000\n0.000000 0.027604 9.635027\nK Ru C N O\n8 2 12 12 4\ndirect\n0.951108 0.681650 0.157280 K\n0.318350 0.048892 0.342720 K\n0.048892 0.318350 0.842720 K\n0.681650 0.951108 0.657280 K\n0.742104 0.456704 0.553234 K\n0.543296 0.257896 0.946766 K\n0.257896 0.543296 0.446766 K\n0.456704 0.742104 0.053234 K\n0.176899 0.823101 0.750000 Ru\n0.823101 0.176899 0.250000 Ru\n0.110422 0.755083 0.549863 C\n0.244917 0.889578 0.950137 C\n0.889578 0.244917 0.450137 C\n0.755083 0.110422 0.049863 C\n0.973534 0.621343 0.816661 C\n0.378657 0.026466 0.683339 C\n0.026466 0.378657 0.183339 C\n0.621343 0.973534 0.316661 C\n0.060218 0.939782 0.750000 C\n0.939782 0.060218 0.250000 C\n0.295395 0.704605 0.750000 C\n0.704605 0.295395 0.250000 C\n0.073222 0.713191 0.434173 N\n0.286809 0.926778 0.065827 N\n0.926778 0.286809 0.565827 N\n0.713191 0.073222 0.934173 N\n0.854675 0.503552 0.854058 N\n0.496448 0.145325 0.645942 N\n0.145325 0.496448 0.145942 N\n0.503552 0.854675 0.354058 N\n0.991773 0.008227 0.750000 N\n0.008227 0.991773 0.250000 N\n0.363936 0.636064 0.750000 N\n0.636064 0.363936 0.250000 N\n0.741030 0.742477 0.505248 O\n0.257523 0.258970 0.994752 O\n0.258970 0.257523 0.494752 O\n0.742477 0.741030 0.005248 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"K",
"Ru",
"C",
"N",
"O"
],
"chemical_system": "C-K-N-O-Ru",
"density": 1.8718758315030994,
"density_atomic": 0.04806944490934165,
"volume": 790.5229625943779,
"volume_molar": 12.528001459883047,
"formula_full": "K8 Ru2 C12 N12 O4",
"formula_reduced": "K4RuC6(N3O)2",
"formula_anonymous": "AB2C4D6E6",
"energy": -265.293613,
"energy_per_atom": -6.981410868421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.213613,
"band_gap": 0.0177,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.014053,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.439000Z",
"spacegroup": 15
}
]
}