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{
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{
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{
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{
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"structure_string": "Mn3 Co2 Sn1 P6 O24\n1.0\n7.384638 -4.320659 0.000000\n7.384638 4.320659 0.000000\n4.856674 0.000000 7.043698\nMn Co Sn P O\n3 2 1 6 24\ndirect\n0.356218 0.356218 0.356218 Mn\n0.144362 0.144362 0.144362 Mn\n0.643105 0.643105 0.643105 Mn\n0.004027 0.004027 0.004027 Co\n0.500001 0.500001 0.500001 Co\n0.856502 0.856502 0.856502 Sn\n0.747953 0.046284 0.449967 P\n0.046284 0.449967 0.747953 P\n0.449967 0.747953 0.046284 P\n0.540884 0.254607 0.956377 P\n0.956377 0.540884 0.254607 P\n0.254607 0.956377 0.540884 P\n0.885481 0.489222 0.689879 O\n0.489222 0.689879 0.885481 O\n0.689879 0.885481 0.489222 O\n0.910043 0.062492 0.254633 O\n0.811791 0.015849 0.605518 O\n0.586731 0.244355 0.436795 O\n0.062492 0.254633 0.910043 O\n0.244355 0.436795 0.586731 O\n0.387704 0.187616 0.990713 O\n0.436795 0.586731 0.244355 O\n0.741371 0.092774 0.942604 O\n0.990713 0.387704 0.187616 O\n0.015849 0.605518 0.811791 O\n0.254633 0.910043 0.062492 O\n0.556753 0.413623 0.758070 O\n0.605518 0.811791 0.015849 O\n0.758070 0.556753 0.413623 O\n0.942604 0.741371 0.092774 O\n0.413623 0.758070 0.556753 O\n0.187616 0.990713 0.387704 O\n0.092774 0.942604 0.741371 O\n0.318885 0.112642 0.504167 O\n0.504167 0.318885 0.112642 O\n0.112642 0.504167 0.318885 O\n",
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{
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"structure_string": "Na8 P8 H12 S8 O16\n1.0\n8.669831 0.256297 -0.361454\n-4.222462 7.183698 -1.684967\n0.666473 -0.604200 14.461130\nNa P H S O\n8 8 12 8 16\ndirect\n0.043037 0.262068 0.097068 Na\n0.956963 0.737932 0.902932 Na\n0.879236 0.051351 0.280328 Na\n0.120764 0.948649 0.719672 Na\n0.215623 0.008461 0.459663 Na\n0.784377 0.991539 0.540337 Na\n0.722218 0.364611 0.234813 Na\n0.277782 0.635389 0.765187 Na\n0.121348 0.319656 0.504663 P\n0.878652 0.680344 0.495337 P\n0.337130 0.042812 0.114053 P\n0.662870 0.957188 0.885947 P\n0.101505 0.535036 0.378296 P\n0.898495 0.464964 0.621704 P\n0.393290 0.088361 0.915998 P\n0.606710 0.911639 0.084002 P\n0.303865 0.456718 0.030185 H\n0.696135 0.543282 0.969815 H\n0.470516 0.171239 0.391623 H\n0.529484 0.828761 0.608377 H\n0.024358 0.439649 0.872850 H\n0.975642 0.560351 0.127150 H\n0.399155 0.110147 0.633319 H\n0.600845 0.889853 0.366681 H\n0.993750 0.821864 0.266105 H\n0.006250 0.178136 0.733895 H\n0.218230 0.286626 0.246273 H\n0.781770 0.713374 0.753727 H\n0.393183 0.274456 0.859742 S\n0.606817 0.725545 0.140258 S\n0.300466 0.360050 0.603306 S\n0.699534 0.639950 0.396694 S\n0.075719 0.900762 0.105226 S\n0.924281 0.099238 0.894774 S\n0.274584 0.664277 0.300581 S\n0.725416 0.335723 0.699419 S\n0.056468 0.688302 0.450682 O\n0.943532 0.311698 0.549318 O\n0.433316 0.182431 0.207904 O\n0.566684 0.817569 0.792095 O\n0.046590 0.138199 0.425722 O\n0.953410 0.861801 0.574278 O\n0.386949 0.153673 0.031603 O\n0.613051 0.846327 0.968397 O\n0.410234 0.894967 0.080117 O\n0.589766 0.105033 0.919883 O\n0.745863 0.111446 0.127416 O\n0.254137 0.888554 0.872584 O\n0.066992 0.636721 0.669811 O\n0.933008 0.363279 0.330189 O\n0.195698 0.494774 0.461073 O\n0.804302 0.505226 0.538927 O\n",
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{
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"structure_string": "Na7 Bi3 P12 Pb10 O48\n1.0\n9.788399 0.000000 0.000000\n-4.827525 8.547163 0.000000\n-0.070056 -0.131200 14.390411\nNa Bi P Pb O\n7 3 12 10 48\ndirect\n0.665571 0.327654 0.497140 Na\n0.665425 0.325996 0.998312 Na\n0.266669 0.261489 0.866283 Na\n0.326044 0.649404 0.258216 Na\n0.338410 0.663159 0.737640 Na\n0.324583 0.650977 0.504287 Na\n0.271916 0.280056 0.388241 Na\n0.645089 0.326040 0.256183 Bi\n0.642956 0.324407 0.755826 Bi\n0.307377 0.632421 0.003650 Bi\n0.608567 0.012897 0.121105 P\n0.619829 0.021036 0.623717 P\n0.402659 0.371564 0.121128 P\n0.397238 0.367813 0.626887 P\n0.011775 0.387267 0.369913 P\n0.020993 0.398187 0.875077 P\n0.965362 0.580973 0.122974 P\n0.968596 0.593200 0.624785 P\n0.594784 0.620932 0.370770 P\n0.582389 0.613242 0.875527 P\n0.372103 0.974036 0.369795 P\n0.370657 0.973680 0.873746 P\n0.734928 0.991978 0.377603 Pb\n0.724897 0.983805 0.867646 Pb\n0.980391 0.239115 0.129344 Pb\n0.002743 0.262511 0.616694 Pb\n0.993500 0.726887 0.867567 Pb\n0.999770 0.733136 0.376346 Pb\n0.248458 0.999436 0.120889 Pb\n0.253858 0.986459 0.616088 Pb\n0.742384 0.737183 0.123724 Pb\n0.727417 0.732708 0.616629 Pb\n0.329152 0.250953 0.041173 O\n0.313534 0.238195 0.551743 O\n0.371722 0.282892 0.215472 O\n0.388991 0.284437 0.722433 O\n0.515837 0.106735 0.128578 O\n0.526660 0.115525 0.621146 O\n0.486107 0.155137 0.367388 O\n0.495698 0.151929 0.874320 O\n0.714986 0.069982 0.034255 O\n0.722032 0.069382 0.207542 O\n0.737699 0.075908 0.541254 O\n0.724222 0.084668 0.713588 O\n0.587420 0.466194 0.113079 O\n0.580435 0.461888 0.608060 O\n0.844705 0.351551 0.876470 O\n0.830338 0.328629 0.365827 O\n0.647786 0.496440 0.870153 O\n0.659485 0.501588 0.366953 O\n0.866895 0.397016 0.123882 O\n0.876510 0.409713 0.614915 O\n0.068486 0.343131 0.280383 O\n0.055050 0.299335 0.806893 O\n0.048995 0.309128 0.452119 O\n0.083255 0.388078 0.975502 O\n0.920659 0.666420 0.543299 O\n0.919338 0.645148 0.037401 O\n0.912152 0.636749 0.210598 O\n0.896111 0.627348 0.714076 O\n0.104076 0.569600 0.383240 O\n0.122533 0.581080 0.855704 O\n0.338266 0.489079 0.120975 O\n0.326552 0.475774 0.630881 O\n0.143866 0.637526 0.124569 O\n0.145302 0.658352 0.629124 O\n0.418667 0.539784 0.385623 O\n0.401416 0.523745 0.887341 O\n0.264200 0.912232 0.282834 O\n0.258173 0.934268 0.453649 O\n0.241662 0.940478 0.799812 O\n0.284938 0.916005 0.968468 O\n0.496710 0.834827 0.120615 O\n0.507894 0.845300 0.620987 O\n0.466852 0.886309 0.381098 O\n0.454052 0.875705 0.854416 O\n0.643579 0.723189 0.281551 O\n0.630385 0.718099 0.788000 O\n0.652623 0.726286 0.960892 O\n0.684651 0.740615 0.451984 O\n",
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"id": "mp-1097004",
"created_at": "2022-09-04T14:41:07.001729Z",
"structure_string": "H24 Pb4 C4 N4 Cl12\n1.0\n8.218229 0.002090 -0.064432\n0.002103 8.217368 -0.095777\n-0.094606 -0.138724 12.348751\nH Pb C N Cl\n24 4 4 4 12\nSelective dynamics\ndirect\n0.412562 0.914237 0.705445 T T T H\n0.625740 0.961838 0.708278 T T T H\n0.393961 0.038280 0.887332 T T T H\n0.588150 0.089599 0.887671 T T T H\n0.540040 0.894743 0.888850 T T T H\n0.917226 0.411065 0.702233 T T T H\n0.127802 0.468842 0.708145 T T T H\n0.887150 0.523552 0.884238 T T T H\n0.079849 0.586599 0.890897 T T T H\n0.037012 0.389020 0.885076 T T T H\n0.877534 0.489368 0.202956 T T T H\n0.072518 0.391487 0.207196 T T T H\n0.926469 0.593688 0.387023 T T T H\n0.111899 0.510267 0.389821 T T T H\n0.948463 0.393468 0.384194 T T T H\n0.418119 0.911013 0.202970 T T T H\n0.627226 0.974109 0.208262 T T T H\n0.388027 0.019988 0.386127 T T T H\n0.579688 0.087026 0.391750 T T T H\n0.540542 0.888774 0.385064 T T T H\n0.059902 0.609528 0.208071 T T T H\n0.972603 0.622353 0.707236 T T T H\n0.478197 0.122483 0.706585 T T T H\n0.468092 0.123603 0.209244 T T T H\n0.996161 0.997901 0.024171 T T T Pb\n0.498038 0.499171 0.524400 T T T Pb\n0.004465 0.998581 0.524385 T T T Pb\n0.496803 0.497634 0.024054 T T T Pb\n0.504000 0.002391 0.235164 T T T C\n0.004985 0.500800 0.734126 T T T C\n0.002142 0.497493 0.234363 T T T C\n0.505056 0.000067 0.735103 T T T C\n0.502453 0.999371 0.355888 T T T N\n0.001645 0.499899 0.855046 T T T N\n0.997235 0.499275 0.355221 T T T N\n0.505486 0.004636 0.856183 T T T N\n0.001645 0.001162 0.238743 T T T Cl\n0.501635 0.498769 0.738793 T T T Cl\n0.999335 0.999762 0.738693 T T T Cl\n0.501063 0.501027 0.238604 T T T Cl\n0.229115 0.732652 0.999120 T T T Cl\n0.737035 0.235143 0.494969 T T T Cl\n0.256770 0.225607 0.996399 T T T Cl\n0.767470 0.735218 0.494368 T T T Cl\n0.760867 0.264225 0.994747 T T T Cl\n0.268577 0.766579 0.499442 T T T Cl\n0.723953 0.758373 0.996655 T T T Cl\n0.234627 0.268113 0.498862 T T T Cl\n",
"nsites": 48,
"nelements": 5,
"elements": [
"H",
"Pb",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pb",
"density": 2.753353599090465,
"density_atomic": 0.05756920013378279,
"volume": 833.7791716482893,
"volume_molar": 10.460699030046246,
"formula_full": "H24 Pb4 C4 N4 Cl12",
"formula_reduced": "H6PbCNCl3",
"formula_anonymous": "ABCD3E6",
"energy": -226.37993844,
"energy_per_atom": -4.7162487175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.56793844000003,
"band_gap": 2.7201,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.641000Z",
"spacegroup": 1
}
]
}