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{
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"structure_string": "K4 Sb18 Pb2 Se30\n1.0\n4.225346 0.000000 0.000000\n0.000000 17.320860 0.000000\n0.000000 3.531756 22.017264\nK Sb Pb Se\n4 18 2 30\ndirect\n0.250000 0.495897 0.626603 K\n0.750000 0.504103 0.373397 K\n0.250000 0.215800 0.694394 K\n0.750000 0.784200 0.305606 K\n0.250000 0.944664 0.706249 Sb\n0.750000 0.055336 0.293751 Sb\n0.250000 0.671166 0.467966 Sb\n0.750000 0.328834 0.532034 Sb\n0.250000 0.389785 0.033692 Sb\n0.750000 0.610215 0.966308 Sb\n0.250000 0.816221 0.947226 Sb\n0.750000 0.183779 0.052774 Sb\n0.250000 0.926813 0.438602 Sb\n0.750000 0.073187 0.561398 Sb\n0.250000 0.195705 0.389071 Sb\n0.750000 0.804295 0.610929 Sb\n0.250000 0.965364 0.090626 Sb\n0.750000 0.034636 0.909374 Sb\n0.250000 0.544339 0.161025 Sb\n0.750000 0.455661 0.838975 Sb\n0.250000 0.242877 0.891214 Sb\n0.750000 0.757123 0.108786 Sb\n0.250000 0.673798 0.767640 Pb\n0.750000 0.326202 0.232360 Pb\n0.250000 0.825030 0.169695 Se\n0.750000 0.174970 0.830305 Se\n0.250000 0.176387 0.543080 Se\n0.750000 0.823613 0.456920 Se\n0.250000 0.256302 0.113737 Se\n0.750000 0.743698 0.886263 Se\n0.250000 0.424031 0.493660 Se\n0.750000 0.575969 0.506340 Se\n0.250000 0.435954 0.258315 Se\n0.750000 0.564046 0.741685 Se\n0.250000 0.970171 0.854140 Se\n0.750000 0.029829 0.145860 Se\n0.250000 0.651804 0.358091 Se\n0.750000 0.348196 0.641909 Se\n0.250000 0.110099 0.987737 Se\n0.750000 0.889901 0.012263 Se\n0.250000 0.935152 0.588558 Se\n0.750000 0.064848 0.411442 Se\n0.250000 0.174142 0.272110 Se\n0.750000 0.825858 0.727890 Se\n0.250000 0.541520 0.911866 Se\n0.750000 0.458480 0.088134 Se\n0.250000 0.937115 0.318080 Se\n0.750000 0.062885 0.681920 Se\n0.250000 0.377815 0.795147 Se\n0.750000 0.622185 0.204853 Se\n0.250000 0.684871 0.040350 Se\n0.750000 0.315129 0.959650 Se\n0.250000 0.698196 0.633873 Se\n0.750000 0.301804 0.366127 Se\n",
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{
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"structure_string": "K8 Cu2 I4 O40\n1.0\n10.779151 0.000000 0.000000\n0.000000 9.138095 0.000000\n0.000000 7.356988 10.715553\nK Cu I O\n8 2 4 40\ndirect\n0.183245 0.419525 0.797577 K\n0.316755 0.419525 0.297577 K\n0.816755 0.580475 0.202423 K\n0.683245 0.580475 0.702423 K\n0.425412 0.987021 0.187852 K\n0.074588 0.987021 0.687852 K\n0.574588 0.012979 0.812148 K\n0.925412 0.012979 0.312148 K\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.241435 0.924064 0.477749 I\n0.258565 0.924064 0.977749 I\n0.758565 0.075936 0.522251 I\n0.741435 0.075936 0.022251 I\n0.463013 0.449350 0.959033 O\n0.036987 0.449350 0.459033 O\n0.536987 0.550650 0.040967 O\n0.963013 0.550650 0.540967 O\n0.296269 0.485894 0.584177 O\n0.203731 0.485894 0.084177 O\n0.703731 0.514106 0.415823 O\n0.796269 0.514106 0.915823 O\n0.144606 0.757536 0.606875 O\n0.355394 0.757536 0.106875 O\n0.855394 0.242464 0.393125 O\n0.644606 0.242464 0.893125 O\n0.392839 0.043939 0.375023 O\n0.107161 0.043939 0.875023 O\n0.607161 0.956061 0.624977 O\n0.892839 0.956061 0.124977 O\n0.129286 0.861289 0.100345 O\n0.370714 0.861289 0.600345 O\n0.870714 0.138711 0.899655 O\n0.629286 0.138711 0.399655 O\n0.191493 0.891391 0.358734 O\n0.308507 0.891391 0.858734 O\n0.808507 0.108609 0.641266 O\n0.691493 0.108609 0.141266 O\n0.329569 0.125001 0.946091 O\n0.170431 0.125001 0.446091 O\n0.670431 0.874999 0.053909 O\n0.829569 0.874999 0.553909 O\n0.003853 0.458404 0.975468 O\n0.496147 0.458404 0.475468 O\n0.996147 0.541596 0.024532 O\n0.503853 0.541596 0.524532 O\n0.439493 0.567109 0.847004 O\n0.060507 0.567109 0.347004 O\n0.560507 0.432891 0.152996 O\n0.939493 0.432891 0.652996 O\n0.218308 0.400691 0.035840 O\n0.281692 0.400691 0.535840 O\n0.781692 0.599309 0.964160 O\n0.718308 0.599309 0.464160 O\n",
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{
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"structure_string": "Li6 V3 Cr3 P6 H6 O30\n1.0\n5.419961 0.000000 0.000000\n-2.068103 7.078092 0.000000\n-1.295011 -1.259731 14.194317\nLi V Cr P H O\n6 3 3 6 6 30\ndirect\n0.851091 0.425697 0.249020 Li\n0.815991 0.240938 0.417507 Li\n0.517802 0.093419 0.915625 Li\n0.482198 0.906581 0.084375 Li\n0.184009 0.759062 0.582493 Li\n0.148909 0.574303 0.750980 Li\n0.000000 0.000000 0.000000 V\n0.667172 0.166987 0.666462 V\n0.332828 0.833013 0.333538 V\n0.000000 0.500000 0.000000 Cr\n0.666239 0.666635 0.666662 Cr\n0.333761 0.333365 0.333338 Cr\n0.800309 0.672572 0.441691 P\n0.865302 0.993859 0.225903 P\n0.469235 0.341241 0.107791 P\n0.530765 0.658759 0.892209 P\n0.134698 0.006141 0.774097 P\n0.199691 0.327428 0.558309 P\n0.938756 0.221198 0.879963 H\n0.727779 0.449422 0.786445 H\n0.393971 0.115735 0.452908 H\n0.606029 0.884265 0.547092 H\n0.272221 0.550578 0.213555 H\n0.061244 0.778802 0.120037 H\n0.870687 0.050813 0.123641 O\n0.957283 0.175822 0.296165 O\n0.960232 0.138402 0.757841 O\n0.911997 0.223722 0.564295 O\n0.898926 0.223779 0.946202 O\n0.758529 0.443000 0.101913 O\n0.709571 0.490716 0.371231 O\n0.793368 0.614880 0.543960 O\n0.771574 0.447465 0.720696 O\n0.377983 0.157577 0.037921 O\n0.462530 0.283102 0.210179 O\n0.438280 0.113880 0.387274 O\n0.704966 0.527525 0.909185 O\n0.626443 0.804852 0.424707 O\n0.422329 0.110196 0.768300 O\n0.577671 0.889804 0.231700 O\n0.373557 0.195148 0.575293 O\n0.295034 0.472475 0.090815 O\n0.561720 0.886120 0.612726 O\n0.537470 0.716898 0.789821 O\n0.622017 0.842423 0.962079 O\n0.228426 0.552535 0.279304 O\n0.206632 0.385120 0.456040 O\n0.290429 0.509284 0.628769 O\n0.241471 0.557000 0.898087 O\n0.101074 0.776221 0.053798 O\n0.088003 0.776278 0.435705 O\n0.039768 0.861598 0.242159 O\n0.042717 0.824178 0.703835 O\n0.129313 0.949187 0.876359 O\n",
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{
"id": "mp-775852",
"created_at": "2022-09-04T14:45:18.662349Z",
"structure_string": "Li8 Sb4 C8 S2 O32\n1.0\n9.580419 0.000000 0.000000\n-0.704942 9.676310 0.000000\n-4.420298 -4.570661 7.474587\nLi Sb C S O\n8 4 8 2 32\ndirect\n0.825003 0.070477 0.750016 Li\n0.852780 0.080173 0.141071 Li\n0.431837 0.064335 0.777919 Li\n0.545312 0.268768 0.194261 Li\n0.831853 0.701161 0.772397 Li\n0.404227 0.625995 0.664283 Li\n0.558614 0.939045 0.267083 Li\n0.199114 0.909138 0.235248 Li\n0.990947 0.511078 0.498221 Sb\n0.986847 0.489606 0.987805 Sb\n0.507937 0.507591 0.018818 Sb\n0.024415 0.991193 0.506576 Sb\n0.838394 0.273663 0.575813 C\n0.757987 0.310298 0.052702 C\n0.798382 0.744191 0.066646 C\n0.742473 0.698219 0.436839 C\n0.224461 0.303961 0.568756 C\n0.209766 0.246289 0.909199 C\n0.215281 0.677441 0.918963 C\n0.200407 0.762271 0.456735 C\n0.386144 0.128045 0.265993 S\n0.631713 0.884267 0.771499 S\n0.815783 0.136704 0.453864 O\n0.886653 0.305987 0.039537 O\n0.841533 0.288017 0.717425 O\n0.735653 0.261954 0.146064 O\n0.855939 0.406098 0.569736 O\n0.441093 0.060979 0.387709 O\n0.451072 0.056245 0.144913 O\n0.651008 0.362772 0.961846 O\n0.801766 0.629449 0.936014 O\n0.857487 0.689754 0.570123 O\n0.201943 0.069962 0.164745 O\n0.459314 0.305873 0.358855 O\n0.222019 0.175260 0.588422 O\n0.353278 0.232804 0.950279 O\n0.658155 0.555488 0.280634 O\n0.898798 0.888775 0.163493 O\n0.361153 0.416069 0.662175 O\n0.072846 0.122373 0.769978 O\n0.687612 0.712545 0.103500 O\n0.719820 0.828122 0.453224 O\n0.593141 0.708621 0.649775 O\n0.818101 0.958139 0.888358 O\n0.196124 0.383428 0.997771 O\n0.083426 0.303800 0.456283 O\n0.358740 0.719990 0.051590 O\n0.556967 0.902260 0.879782 O\n0.570545 0.973862 0.677554 O\n0.228784 0.641253 0.468126 O\n0.195940 0.633770 0.760966 O\n0.146361 0.768806 0.314338 O\n0.084187 0.672052 0.929983 O\n0.214415 0.891582 0.599637 O\n",
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{
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{
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"id": "mp-572625",
"created_at": "2022-09-04T14:39:30.221731Z",
"structure_string": "Cs6 Sr2 Cu4 C14 S14 N14\n1.0\n-5.496544 5.496544 10.126404\n5.496544 -5.496544 10.126404\n5.496544 5.496544 -10.126404\nCs Sr Cu C S N\n6 2 4 14 14 14\ndirect\n0.961699 0.437185 0.000000 Cs\n0.437185 0.961699 0.000000 Cs\n0.500000 0.000000 0.500000 Cs\n0.038301 0.038301 0.475486 Cs\n0.000000 0.500000 0.500000 Cs\n0.562815 0.562815 0.524514 Cs\n0.403980 0.403980 0.000000 Sr\n0.596020 0.596020 0.000000 Sr\n0.951456 0.951456 0.704791 Cu\n0.048544 0.753335 0.000000 Cu\n0.246665 0.246665 0.295209 Cu\n0.753335 0.048544 0.000000 Cu\n0.429870 0.039089 0.760633 C\n0.793364 0.793364 0.000000 C\n0.705958 0.705958 0.420072 C\n0.721544 0.960911 0.390781 C\n0.039089 0.429870 0.760633 C\n0.570130 0.330763 0.609219 C\n0.714114 0.294042 0.000000 C\n0.669237 0.278456 0.239367 C\n0.285886 0.285886 0.579928 C\n0.278456 0.669237 0.239367 C\n0.206636 0.206636 0.000000 C\n0.960911 0.721544 0.390781 C\n0.330763 0.570130 0.609219 C\n0.294042 0.714114 0.000000 C\n0.829118 0.077943 0.600703 S\n0.228414 0.477240 0.399297 S\n0.803483 0.803483 0.631040 S\n0.077943 0.829118 0.600703 S\n0.875443 0.875443 0.000000 S\n0.827557 0.196517 0.000000 S\n0.170882 0.771586 0.248825 S\n0.771586 0.170882 0.248825 S\n0.477240 0.228414 0.399297 S\n0.522760 0.922057 0.751175 S\n0.124557 0.124557 0.000000 S\n0.172443 0.172443 0.368960 S\n0.922057 0.522760 0.751175 S\n0.196517 0.827557 0.000000 S\n0.634670 0.366716 0.000000 N\n0.366716 0.634670 0.000000 N\n0.735008 0.735008 0.000000 N\n0.595589 0.356679 0.232594 N\n0.643321 0.875915 0.238910 N\n0.633284 0.633284 0.267954 N\n0.362995 0.124085 0.767406 N\n0.404411 0.637005 0.761090 N\n0.124085 0.362995 0.767406 N\n0.365330 0.365330 0.732046 N\n0.637005 0.404411 0.761090 N\n0.264992 0.264992 0.000000 N\n0.875915 0.643321 0.238910 N\n0.356679 0.595589 0.232594 N\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Cs",
"Sr",
"Cu",
"C",
"S",
"N"
],
"chemical_system": "C-Cs-Cu-N-S-Sr",
"density": 2.768132033654675,
"density_atomic": 0.044126461308704054,
"volume": 1223.7555062986291,
"volume_molar": 13.647459101398908,
"formula_full": "Cs6 Sr2 Cu4 C14 S14 N14",
"formula_reduced": "Cs3SrCu2C7(SN)7",
"formula_anonymous": "AB2C3D7E7F7",
"energy": -356.14805148,
"energy_per_atom": -6.595334286666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.05205148,
"band_gap": 2.8134,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009366,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.993000Z",
"spacegroup": 121
}
]
}