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{
"id": "mp-1202355",
"created_at": "2022-09-04T14:40:22.618896Z",
"structure_string": "Cs4 Cr4 H96 Se8 O80\n1.0\n12.711585 0.000001 0.000013\n0.000001 12.711566 0.000007\n0.000013 0.000007 12.711584\nCs Cr H Se O\n4 4 96 8 80\ndirect\n0.500002 0.500002 0.999994 Cs\n0.500004 0.999995 0.499995 Cs\n0.000001 0.499999 0.499997 Cs\n0.000003 0.999996 0.999996 Cs\n0.000163 0.000161 0.500403 Cr\n0.999658 0.499951 0.000491 Cr\n0.499962 0.000273 0.000187 Cr\n0.499613 0.499787 0.499928 Cr\n0.381285 0.333015 0.215553 H\n0.618725 0.833014 0.284433 H\n0.118723 0.666983 0.715554 H\n0.881286 0.166983 0.784433 H\n0.215564 0.381277 0.333008 H\n0.284443 0.618716 0.833011 H\n0.715563 0.118719 0.666979 H\n0.784442 0.881281 0.166977 H\n0.333019 0.215560 0.381272 H\n0.833019 0.284439 0.618712 H\n0.666987 0.715559 0.118711 H\n0.166988 0.784439 0.881273 H\n0.618724 0.666982 0.784432 H\n0.381283 0.166982 0.715552 H\n0.881282 0.333014 0.284433 H\n0.118723 0.833016 0.215555 H\n0.784442 0.618715 0.666975 H\n0.715564 0.381278 0.166979 H\n0.284443 0.881279 0.333009 H\n0.215564 0.118717 0.833009 H\n0.666989 0.784439 0.618713 H\n0.166987 0.715559 0.381274 H\n0.333019 0.284440 0.881272 H\n0.833019 0.215558 0.118712 H\n0.498352 0.296689 0.225060 H\n0.501656 0.796688 0.274925 H\n0.001656 0.703308 0.725063 H\n0.998354 0.203311 0.774922 H\n0.225073 0.498347 0.296682 H\n0.274932 0.501652 0.796688 H\n0.725070 0.001651 0.703300 H\n0.774934 0.998347 0.203303 H\n0.296691 0.225069 0.498342 H\n0.796694 0.274930 0.501645 H\n0.703313 0.725068 0.001644 H\n0.203314 0.774931 0.998341 H\n0.501657 0.703306 0.774927 H\n0.498350 0.203308 0.725063 H\n0.998352 0.296690 0.274926 H\n0.001657 0.796688 0.225059 H\n0.774938 0.501652 0.703302 H\n0.725071 0.498348 0.203306 H\n0.274936 0.998348 0.296684 H\n0.225073 0.001649 0.796683 H\n0.703315 0.774928 0.501643 H\n0.203315 0.725068 0.498341 H\n0.296693 0.274928 0.998341 H\n0.796694 0.225063 0.001645 H\n0.924034 0.807273 0.470217 H\n0.075979 0.307270 0.029772 H\n0.575978 0.192731 0.970216 H\n0.424038 0.692727 0.529768 H\n0.470230 0.924027 0.807266 H\n0.029776 0.075962 0.307265 H\n0.970224 0.575976 0.192729 H\n0.529779 0.424028 0.692724 H\n0.807274 0.470223 0.924014 H\n0.307271 0.029774 0.075966 H\n0.192741 0.970222 0.575967 H\n0.692731 0.529772 0.424028 H\n0.075979 0.192737 0.529768 H\n0.924032 0.692729 0.970217 H\n0.424039 0.807271 0.029770 H\n0.575980 0.307270 0.470215 H\n0.529782 0.075970 0.192727 H\n0.970228 0.924021 0.692726 H\n0.029778 0.424037 0.807270 H\n0.470226 0.575975 0.307261 H\n0.192737 0.529772 0.075960 H\n0.692732 0.970223 0.924021 H\n0.807279 0.029775 0.424023 H\n0.307272 0.470223 0.575969 H\n0.051842 0.793922 0.476684 H\n0.948163 0.293914 0.023308 H\n0.448158 0.206082 0.976678 H\n0.551847 0.706075 0.523305 H\n0.476692 0.051835 0.793914 H\n0.023318 0.948163 0.293922 H\n0.976691 0.448147 0.206084 H\n0.523316 0.551842 0.706070 H\n0.793918 0.476687 0.051835 H\n0.293923 0.023310 0.948150 H\n0.206084 0.976684 0.448146 H\n0.706078 0.523310 0.551830 H\n0.948156 0.206082 0.523308 H\n0.051846 0.706074 0.976681 H\n0.551842 0.793922 0.023305 H\n0.448162 0.293914 0.476680 H\n0.523319 0.948149 0.206074 H\n0.976690 0.051847 0.706081 H\n0.023313 0.551833 0.793922 H\n0.476694 0.448158 0.293910 H\n0.206078 0.523312 0.948150 H\n0.706085 0.976686 0.051834 H\n0.793922 0.023310 0.551829 H\n0.293919 0.476685 0.448147 H\n0.314702 0.685301 0.185296 Se\n0.685312 0.185298 0.314691 Se\n0.185301 0.314695 0.685301 Se\n0.814695 0.814695 0.814693 Se\n0.685306 0.314697 0.814684 Se\n0.314705 0.814692 0.685296 Se\n0.814691 0.685301 0.314697 Se\n0.185305 0.185302 0.185296 Se\n0.238294 0.761708 0.261701 O\n0.761713 0.261709 0.238283 O\n0.261714 0.238292 0.761700 O\n0.738296 0.738293 0.738287 O\n0.761712 0.238287 0.738281 O\n0.238297 0.738293 0.761700 O\n0.738297 0.761707 0.238284 O\n0.261715 0.261710 0.261703 O\n0.265425 0.563011 0.179427 O\n0.734583 0.063009 0.320565 O\n0.234588 0.436987 0.679413 O\n0.765421 0.936992 0.820563 O\n0.179432 0.265415 0.563002 O\n0.320578 0.734580 0.063009 O\n0.679435 0.234584 0.436984 O\n0.820572 0.765412 0.936984 O\n0.563013 0.179430 0.265406 O\n0.063017 0.320569 0.734568 O\n0.436994 0.679422 0.234578 O\n0.936997 0.820570 0.765413 O\n0.734588 0.436986 0.820568 O\n0.265422 0.936992 0.679417 O\n0.765417 0.563009 0.320568 O\n0.234587 0.063008 0.179422 O\n0.820567 0.734577 0.436982 O\n0.679429 0.265417 0.936985 O\n0.320575 0.765415 0.563001 O\n0.179432 0.234584 0.063003 O\n0.436991 0.820572 0.734576 O\n0.936994 0.679419 0.265409 O\n0.563012 0.320573 0.765411 O\n0.063018 0.179429 0.234572 O\n0.454229 0.359648 0.210136 O\n0.545782 0.859649 0.289852 O\n0.045784 0.640357 0.710133 O\n0.954230 0.140351 0.789850 O\n0.210144 0.454220 0.359642 O\n0.289862 0.545776 0.859644 O\n0.710145 0.045778 0.640345 O\n0.789862 0.954222 0.140349 O\n0.359649 0.210139 0.454216 O\n0.859654 0.289853 0.545770 O\n0.640357 0.710135 0.045770 O\n0.140353 0.789862 0.954215 O\n0.545782 0.640347 0.789851 O\n0.454224 0.140354 0.710130 O\n0.954226 0.359652 0.289851 O\n0.045783 0.859642 0.210129 O\n0.789864 0.545775 0.640348 O\n0.710146 0.454220 0.140345 O\n0.289864 0.954224 0.359645 O\n0.210145 0.045774 0.859643 O\n0.640360 0.789861 0.545769 O\n0.140359 0.710137 0.454217 O\n0.359653 0.289860 0.954214 O\n0.859653 0.210139 0.045771 O\n0.990447 0.842190 0.495375 O\n0.009559 0.342182 0.004625 O\n0.509566 0.157841 0.995372 O\n0.490429 0.657804 0.504611 O\n0.495389 0.990445 0.842183 O\n0.004630 0.009568 0.342205 O\n0.995378 0.509563 0.157852 O\n0.504621 0.490425 0.657809 O\n0.842156 0.495382 0.990442 O\n0.342180 0.004625 0.009567 O\n0.157839 0.995378 0.509570 O\n0.657800 0.504618 0.490429 O\n0.009576 0.157835 0.504616 O\n0.990426 0.657818 0.995376 O\n0.490441 0.842201 0.004616 O\n0.509556 0.342165 0.495371 O\n0.504628 0.009574 0.157827 O\n0.995383 0.990439 0.657846 O\n0.004615 0.490436 0.842211 O\n0.495379 0.509560 0.342167 O\n0.157807 0.504616 0.009574 O\n0.657826 0.995377 0.990438 O\n0.842200 0.004624 0.490441 O\n0.342161 0.495380 0.509555 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Cr",
"H",
"Se",
"O"
],
"chemical_system": "Cr-Cs-H-O-Se",
"density": 2.22160816217981,
"density_atomic": 0.09347657566227069,
"volume": 2053.9905173002144,
"volume_molar": 6.442406257753701,
"formula_full": "Cs4 Cr4 H96 Se8 O80",
"formula_reduced": "CsCrH24(SeO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1052.45523295,
"energy_per_atom": -5.481537671614583,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -989.49923295,
"band_gap": 3.957,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.037000Z",
"spacegroup": 205
},
{
"id": "mp-13875",
"created_at": "2022-09-04T14:41:08.537999Z",
"structure_string": "Al32 Pb36 O84\n1.0\n13.470318 0.000000 0.000000\n0.000000 13.470318 0.000000\n0.000000 0.000000 13.470318\nAl Pb O\n32 36 84\ndirect\n0.218380 0.454585 0.106960 Al\n0.106960 0.218380 0.454585 Al\n0.454585 0.106960 0.218380 Al\n0.045415 0.893040 0.718380 Al\n0.606960 0.281620 0.545415 Al\n0.545415 0.606960 0.281620 Al\n0.393040 0.781620 0.954585 Al\n0.893040 0.718380 0.045415 Al\n0.954585 0.393040 0.781620 Al\n0.718380 0.045415 0.893040 Al\n0.781620 0.954585 0.393040 Al\n0.281620 0.545415 0.606960 Al\n0.781620 0.545415 0.893040 Al\n0.893040 0.781620 0.545415 Al\n0.545415 0.893040 0.781620 Al\n0.954585 0.106960 0.281620 Al\n0.393040 0.718380 0.454585 Al\n0.454585 0.393040 0.718380 Al\n0.606960 0.218380 0.045415 Al\n0.106960 0.281620 0.954585 Al\n0.045415 0.606960 0.218380 Al\n0.281620 0.954585 0.106960 Al\n0.218380 0.045415 0.606960 Al\n0.718380 0.454585 0.393040 Al\n0.074541 0.074541 0.074541 Al\n0.425459 0.925459 0.574541 Al\n0.574541 0.425459 0.925459 Al\n0.925459 0.574541 0.425459 Al\n0.925459 0.925459 0.925459 Al\n0.574541 0.074541 0.425459 Al\n0.425459 0.574541 0.074541 Al\n0.074541 0.425459 0.574541 Al\n0.265371 0.956824 0.376549 Pb\n0.376549 0.265371 0.956824 Pb\n0.956824 0.376549 0.265371 Pb\n0.543176 0.623451 0.765371 Pb\n0.876549 0.234629 0.043176 Pb\n0.043176 0.876549 0.234629 Pb\n0.123451 0.734629 0.456824 Pb\n0.623451 0.765371 0.543176 Pb\n0.456824 0.123451 0.734629 Pb\n0.765371 0.543176 0.623451 Pb\n0.734629 0.456824 0.123451 Pb\n0.234629 0.043176 0.876549 Pb\n0.734629 0.043176 0.623451 Pb\n0.623451 0.734629 0.043176 Pb\n0.043176 0.623451 0.734629 Pb\n0.456824 0.376549 0.234629 Pb\n0.123451 0.765371 0.956824 Pb\n0.956824 0.123451 0.765371 Pb\n0.876549 0.265371 0.543176 Pb\n0.376549 0.234629 0.456824 Pb\n0.543176 0.876549 0.265371 Pb\n0.234629 0.456824 0.376549 Pb\n0.265371 0.543176 0.876549 Pb\n0.765371 0.956824 0.123451 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.000000 0.000000 Pb\n0.224482 0.224482 0.224482 Pb\n0.275518 0.775518 0.724482 Pb\n0.724482 0.275518 0.775518 Pb\n0.775518 0.724482 0.275518 Pb\n0.775518 0.775518 0.775518 Pb\n0.724482 0.224482 0.275518 Pb\n0.275518 0.724482 0.224482 Pb\n0.224482 0.275518 0.724482 Pb\n0.047171 0.054074 0.203064 O\n0.203064 0.047171 0.054074 O\n0.054074 0.203064 0.047171 O\n0.445926 0.796936 0.547171 O\n0.703064 0.452829 0.945926 O\n0.945926 0.703064 0.452829 O\n0.296936 0.952829 0.554074 O\n0.796936 0.547171 0.445926 O\n0.554074 0.296936 0.952829 O\n0.547171 0.445926 0.796936 O\n0.952829 0.554074 0.296936 O\n0.452829 0.945926 0.703064 O\n0.952829 0.945926 0.796936 O\n0.796936 0.952829 0.945926 O\n0.945926 0.796936 0.952829 O\n0.554074 0.203064 0.452829 O\n0.296936 0.547171 0.054074 O\n0.054074 0.296936 0.547171 O\n0.703064 0.047171 0.445926 O\n0.203064 0.452829 0.554074 O\n0.445926 0.703064 0.047171 O\n0.452829 0.554074 0.203064 O\n0.047171 0.445926 0.703064 O\n0.547171 0.054074 0.296936 O\n0.711809 0.621029 0.809562 O\n0.809562 0.711809 0.621029 O\n0.621029 0.809562 0.711809 O\n0.878971 0.190438 0.211809 O\n0.309562 0.788191 0.378971 O\n0.378971 0.309562 0.788191 O\n0.690438 0.288191 0.121029 O\n0.190438 0.211809 0.878971 O\n0.121029 0.690438 0.288191 O\n0.211809 0.878971 0.190438 O\n0.288191 0.121029 0.690438 O\n0.788191 0.378971 0.309562 O\n0.288191 0.378971 0.190438 O\n0.190438 0.288191 0.378971 O\n0.378971 0.190438 0.288191 O\n0.121029 0.809562 0.788191 O\n0.690438 0.211809 0.621029 O\n0.621029 0.690438 0.211809 O\n0.309562 0.711809 0.878971 O\n0.809562 0.788191 0.121029 O\n0.878971 0.309562 0.711809 O\n0.788191 0.121029 0.809562 O\n0.711809 0.878971 0.309562 O\n0.211809 0.621029 0.690438 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.384841 0.493346 0.669615 O\n0.669615 0.384841 0.493346 O\n0.493346 0.669615 0.384841 O\n0.006654 0.330385 0.884841 O\n0.169615 0.115159 0.506654 O\n0.506654 0.169615 0.115159 O\n0.830385 0.615159 0.993346 O\n0.330385 0.884841 0.006654 O\n0.993346 0.830385 0.615159 O\n0.884841 0.006654 0.330385 O\n0.615159 0.993346 0.830385 O\n0.115159 0.506654 0.169615 O\n0.615159 0.506654 0.330385 O\n0.330385 0.615159 0.506654 O\n0.506654 0.330385 0.615159 O\n0.993346 0.669615 0.115159 O\n0.830385 0.884841 0.493346 O\n0.493346 0.830385 0.884841 O\n0.169615 0.384841 0.006654 O\n0.669615 0.115159 0.993346 O\n0.006654 0.169615 0.384841 O\n0.115159 0.993346 0.669615 O\n0.384841 0.006654 0.169615 O\n0.884841 0.493346 0.830385 O\n0.392198 0.392198 0.392198 O\n0.107802 0.607802 0.892198 O\n0.892198 0.107802 0.607802 O\n0.607802 0.892198 0.107802 O\n0.607802 0.607802 0.607802 O\n0.892198 0.392198 0.107802 O\n0.107802 0.892198 0.392198 O\n0.392198 0.107802 0.892198 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Al",
"Pb",
"O"
],
"chemical_system": "Al-O-Pb",
"density": 6.567308998631525,
"density_atomic": 0.06218849441252551,
"volume": 2444.182021705053,
"volume_molar": 9.683689590637632,
"formula_full": "Al32 Pb36 O84",
"formula_reduced": "Al8(Pb3O7)3",
"formula_anonymous": "A8B9C21",
"energy": -1052.35535999,
"energy_per_atom": -6.9233905262499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -994.64735999,
"band_gap": 2.8716,
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"is_magnetic": false,
"total_magnetization": 0.0026254,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.061000Z",
"spacegroup": 205
},
{
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{
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{
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{
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O\n0.957199 0.875377 0.434006 O\n0.542801 0.375377 0.565994 O\n0.766312 0.965570 0.907946 O\n0.733688 0.465570 0.092054 O\n0.266312 0.034430 0.592054 O\n0.233688 0.534430 0.407946 O\n0.233688 0.034430 0.092054 O\n0.266312 0.534430 0.907946 O\n0.733688 0.965570 0.407946 O\n0.766312 0.465570 0.592054 O\n0.567670 0.100651 0.895781 O\n0.932330 0.600651 0.104219 O\n0.067670 0.899349 0.604219 O\n0.432330 0.399349 0.395781 O\n0.432330 0.899349 0.104219 O\n0.067670 0.399349 0.895781 O\n0.932330 0.100651 0.395781 O\n0.567670 0.600651 0.604219 O\n0.598974 0.941087 0.749527 O\n0.901026 0.441087 0.250473 O\n0.098974 0.058913 0.750473 O\n0.401026 0.558913 0.249527 O\n0.401026 0.058913 0.250473 O\n0.098974 0.558913 0.749527 O\n0.901026 0.941087 0.249527 O\n0.598974 0.441087 0.750473 O\n0.562031 0.864813 0.308086 O\n0.937969 0.364813 0.691914 O\n0.062031 0.135187 0.191914 O\n0.437969 0.635187 0.808086 O\n0.437969 0.135187 0.691914 O\n0.062031 0.635187 0.308086 O\n0.937969 0.864813 0.808086 O\n0.562031 0.364813 0.191914 O\n0.695757 0.734266 0.739245 O\n0.804243 0.234266 0.260755 O\n0.195757 0.265734 0.760755 O\n0.304243 0.765734 0.239245 O\n0.304243 0.265734 0.260755 O\n0.195757 0.765734 0.739245 O\n0.804243 0.734266 0.239245 O\n0.695757 0.234266 0.760755 O\n0.716683 0.752204 0.487126 O\n0.783317 0.252204 0.512874 O\n0.216683 0.247796 0.012874 O\n0.283317 0.747796 0.987126 O\n0.283317 0.247796 0.512874 O\n0.216683 0.747796 0.487126 O\n0.783317 0.752204 0.987126 O\n0.716683 0.252204 0.012874 O\n0.744151 0.013828 0.115016 O\n0.755849 0.513828 0.884984 O\n0.244151 0.986172 0.384984 O\n0.255849 0.486172 0.615016 O\n0.255849 0.986172 0.884984 O\n0.244151 0.486172 0.115016 O\n0.755849 0.013828 0.615016 O\n0.744151 0.513828 0.384984 O\n0.426240 0.865631 0.608341 O\n0.073760 0.365631 0.391659 O\n0.926240 0.134369 0.891659 O\n0.573760 0.634369 0.108341 O\n0.573760 0.134369 0.391659 O\n0.926240 0.634369 0.608341 O\n0.073760 0.865631 0.108341 O\n0.426240 0.365631 0.891659 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Na",
"Si",
"H",
"O"
],
"chemical_system": "H-Na-O-Si",
"density": 1.9697846825947953,
"density_atomic": 0.11291320981522004,
"volume": 1700.4210606908061,
"volume_molar": 5.333424468098197,
"formula_full": "Na24 Si8 H88 O72",
"formula_reduced": "Na3SiH11O9",
"formula_anonymous": "AB3C9D11",
"energy": -1049.8355149,
"energy_per_atom": -5.467893306770833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1000.3715149,
"band_gap": 4.1942,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0119672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.350000Z",
"spacegroup": 61
}
]
}