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{
"id": "mp-1196871",
"created_at": "2022-09-04T14:40:25.053579Z",
"structure_string": "K1 Cu24 Ag9 H48 Pb26 Cl62 O48\n1.0\n15.493606 0.000000 0.000000\n0.000000 15.493606 0.000000\n0.000000 0.000000 15.493606\nK Cu Ag H Pb Cl O\n1 24 9 48 26 62 48\ndirect\n0.500000 0.500000 0.500000 K\n0.094103 0.256090 0.743910 Cu\n0.256090 0.256090 0.905897 Cu\n0.256090 0.094103 0.743910 Cu\n0.094103 0.743910 0.256090 Cu\n0.256090 0.743910 0.094103 Cu\n0.256090 0.905897 0.256090 Cu\n0.905897 0.256090 0.256090 Cu\n0.743910 0.256090 0.094103 Cu\n0.743910 0.094103 0.256090 Cu\n0.905897 0.743910 0.743910 Cu\n0.743910 0.743910 0.905897 Cu\n0.743910 0.905897 0.743910 Cu\n0.905897 0.743910 0.256090 Cu\n0.743910 0.743910 0.094103 Cu\n0.743910 0.905897 0.256090 Cu\n0.905897 0.256090 0.743910 Cu\n0.743910 0.256090 0.905897 Cu\n0.743910 0.094103 0.743910 Cu\n0.094103 0.743910 0.743910 Cu\n0.256090 0.743910 0.905897 Cu\n0.256090 0.905897 0.743910 Cu\n0.094103 0.256090 0.256090 Cu\n0.256090 0.256090 0.094103 Cu\n0.256090 0.094103 0.256090 Cu\n0.000000 0.154920 0.000000 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H\n0.166523 0.166523 0.632823 H\n0.166523 0.367177 0.833477 H\n0.367177 0.833477 0.166523 H\n0.166523 0.833477 0.367177 H\n0.166523 0.632823 0.166523 H\n0.632823 0.166523 0.166523 H\n0.833477 0.166523 0.367177 H\n0.833477 0.367177 0.166523 H\n0.632823 0.833477 0.833477 H\n0.833477 0.833477 0.632823 H\n0.833477 0.632823 0.833477 H\n0.632823 0.833477 0.166523 H\n0.833477 0.833477 0.367177 H\n0.833477 0.632823 0.166523 H\n0.632823 0.166523 0.833477 H\n0.833477 0.166523 0.632823 H\n0.833477 0.367177 0.833477 H\n0.367177 0.833477 0.833477 H\n0.166523 0.833477 0.632823 H\n0.166523 0.632823 0.833477 H\n0.367177 0.166523 0.166523 H\n0.166523 0.166523 0.367177 H\n0.166523 0.367177 0.166523 H\n0.500000 0.500000 0.776189 Pb\n0.500000 0.223811 0.500000 Pb\n0.223811 0.500000 0.500000 Pb\n0.500000 0.500000 0.223811 Pb\n0.500000 0.776189 0.500000 Pb\n0.776189 0.500000 0.500000 Pb\n0.303835 0.303835 0.696165 Pb\n0.303835 0.696165 0.303835 Pb\n0.696165 0.303835 0.303835 Pb\n0.696165 0.696165 0.696165 Pb\n0.696165 0.696165 0.303835 Pb\n0.696165 0.303835 0.696165 Pb\n0.303835 0.696165 0.696165 Pb\n0.303835 0.303835 0.303835 Pb\n0.000000 0.500000 0.724833 Pb\n0.500000 0.275167 0.000000 Pb\n0.275167 0.000000 0.500000 Pb\n0.000000 0.275167 0.500000 Pb\n0.500000 0.000000 0.724833 Pb\n0.275167 0.500000 0.000000 Pb\n0.000000 0.500000 0.275167 Pb\n0.500000 0.724833 0.000000 Pb\n0.000000 0.724833 0.500000 Pb\n0.500000 0.000000 0.275167 Pb\n0.724833 0.000000 0.500000 Pb\n0.724833 0.500000 0.000000 Pb\n0.120827 0.120827 0.879173 Cl\n0.120827 0.879173 0.120827 Cl\n0.879173 0.120827 0.120827 Cl\n0.879173 0.879173 0.879173 Cl\n0.879173 0.879173 0.120827 Cl\n0.879173 0.120827 0.879173 Cl\n0.120827 0.879173 0.879173 Cl\n0.120827 0.120827 0.120827 Cl\n0.121266 0.385689 0.614311 Cl\n0.385689 0.385689 0.878734 Cl\n0.385689 0.121266 0.614311 Cl\n0.121266 0.614311 0.385689 Cl\n0.385689 0.614311 0.121266 Cl\n0.385689 0.878734 0.385689 Cl\n0.878734 0.385689 0.385689 Cl\n0.614311 0.385689 0.121266 Cl\n0.614311 0.121266 0.385689 Cl\n0.878734 0.614311 0.614311 Cl\n0.614311 0.614311 0.878734 Cl\n0.614311 0.878734 0.614311 Cl\n0.878734 0.614311 0.385689 Cl\n0.614311 0.614311 0.121266 Cl\n0.614311 0.878734 0.385689 Cl\n0.878734 0.385689 0.614311 Cl\n0.614311 0.385689 0.878734 Cl\n0.614311 0.121266 0.614311 Cl\n0.121266 0.614311 0.614311 Cl\n0.385689 0.614311 0.878734 Cl\n0.385689 0.878734 0.614311 Cl\n0.121266 0.385689 0.385689 Cl\n0.385689 0.385689 0.121266 Cl\n0.385689 0.121266 0.385689 Cl\n0.000000 0.332271 0.000000 Cl\n0.332271 0.000000 0.000000 Cl\n0.000000 0.000000 0.667729 Cl\n0.000000 0.667729 0.000000 Cl\n0.000000 0.000000 0.332271 Cl\n0.667729 0.000000 0.000000 Cl\n0.132789 0.500000 0.867211 Cl\n0.500000 0.132789 0.867211 Cl\n0.132789 0.132789 0.500000 Cl\n0.132789 0.500000 0.132789 Cl\n0.500000 0.867211 0.132789 Cl\n0.132789 0.867211 0.500000 Cl\n0.867211 0.500000 0.132789 Cl\n0.500000 0.132789 0.132789 Cl\n0.867211 0.132789 0.500000 Cl\n0.867211 0.500000 0.867211 Cl\n0.500000 0.867211 0.867211 Cl\n0.867211 0.867211 0.500000 Cl\n0.331710 0.500000 0.668290 Cl\n0.500000 0.331710 0.668290 Cl\n0.331710 0.331710 0.500000 Cl\n0.331710 0.500000 0.331710 Cl\n0.500000 0.668290 0.331710 Cl\n0.331710 0.668290 0.500000 Cl\n0.668290 0.500000 0.331710 Cl\n0.500000 0.331710 0.331710 Cl\n0.668290 0.331710 0.500000 Cl\n0.668290 0.500000 0.668290 Cl\n0.500000 0.668290 0.668290 Cl\n0.668290 0.668290 0.500000 Cl\n0.211769 0.330797 0.000000 O\n0.330797 0.000000 0.788231 O\n0.000000 0.211769 0.669203 O\n0.211769 0.000000 0.669203 O\n0.330797 0.211769 0.000000 O\n0.000000 0.330797 0.788231 O\n0.211769 0.669203 0.000000 O\n0.330797 0.000000 0.211769 O\n0.000000 0.788231 0.330797 O\n0.211769 0.000000 0.330797 O\n0.330797 0.788231 0.000000 O\n0.000000 0.669203 0.211769 O\n0.788231 0.330797 0.000000 O\n0.669203 0.000000 0.211769 O\n0.000000 0.211769 0.330797 O\n0.788231 0.000000 0.330797 O\n0.669203 0.211769 0.000000 O\n0.000000 0.330797 0.211769 O\n0.788231 0.669203 0.000000 O\n0.669203 0.000000 0.788231 O\n0.000000 0.788231 0.669203 O\n0.788231 0.000000 0.669203 O\n0.669203 0.788231 0.000000 O\n0.000000 0.669203 0.788231 O\n0.309608 0.186196 0.813804 O\n0.186196 0.186196 0.690392 O\n0.186196 0.309608 0.813804 O\n0.309608 0.813804 0.186196 O\n0.186196 0.813804 0.309608 O\n0.186196 0.690392 0.186196 O\n0.690392 0.186196 0.186196 O\n0.813804 0.186196 0.309608 O\n0.813804 0.309608 0.186196 O\n0.690392 0.813804 0.813804 O\n0.813804 0.813804 0.690392 O\n0.813804 0.690392 0.813804 O\n0.690392 0.813804 0.186196 O\n0.813804 0.813804 0.309608 O\n0.813804 0.690392 0.186196 O\n0.690392 0.186196 0.813804 O\n0.813804 0.186196 0.690392 O\n0.813804 0.309608 0.813804 O\n0.309608 0.813804 0.813804 O\n0.186196 0.813804 0.690392 O\n0.186196 0.690392 0.813804 O\n0.309608 0.186196 0.186196 O\n0.186196 0.186196 0.309608 O\n0.186196 0.309608 0.186196 O\n",
"nsites": 218,
"nelements": 7,
"elements": [
"K",
"Cu",
"Ag",
"H",
"Pb",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-Cu-H-K-O-Pb",
"density": 4.88288013812943,
"density_atomic": 0.058613677495429624,
"volume": 3719.2684253090665,
"volume_molar": 10.274292652034287,
"formula_full": "K1 Cu24 Ag9 H48 Pb26 Cl62 O48",
"formula_reduced": "KCu24Ag9H48Pb26(Cl31O24)2",
"formula_anonymous": "AB9C24D26E48F48G62",
"energy": -1006.87757506,
"energy_per_atom": -4.6187044727522935,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -935.83357506,
"band_gap": 0.0312000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9840801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.947000Z",
"spacegroup": 221
},
{
"id": "mp-738718",
"created_at": "2022-09-04T14:43:59.512391Z",
"structure_string": "Na10 P6 H96 C8 N2 O54 F6\n1.0\n6.487134 0.000000 0.000000\n0.451981 13.568670 0.000000\n0.374727 0.191825 19.630051\nNa P H C N O F\n10 6 96 8 2 54 6\ndirect\n0.998019 0.441527 0.422777 Na\n0.001981 0.558473 0.577223 Na\n0.246429 0.250626 0.367261 Na\n0.753571 0.749374 0.632739 Na\n0.983647 0.935678 0.574704 Na\n0.016353 0.064322 0.425296 Na\n0.917061 0.807860 0.958839 Na\n0.082939 0.192140 0.041161 Na\n0.645481 0.319582 0.055938 Na\n0.354519 0.680418 0.944062 Na\n0.622557 0.755054 0.401148 P\n0.377443 0.244946 0.598852 P\n0.646780 0.468865 0.194400 P\n0.353220 0.531135 0.805600 P\n0.379914 0.965212 0.807492 P\n0.620086 0.034788 0.192508 P\n0.618836 0.471442 0.340281 H\n0.381164 0.528558 0.659719 H\n0.612702 0.553199 0.398585 H\n0.387298 0.446801 0.601415 H\n0.023140 0.409670 0.272228 H\n0.976860 0.590330 0.727772 H\n0.254562 0.423717 0.291025 H\n0.745438 0.576283 0.708975 H\n0.283552 0.908645 0.951639 H\n0.716448 0.091355 0.048361 H\n0.214240 0.917367 0.028481 H\n0.785760 0.082633 0.971519 H\n0.608738 0.870231 0.510316 H\n0.391262 0.129769 0.489684 H\n0.533535 0.914671 0.580283 H\n0.466465 0.085329 0.419717 H\n0.277218 0.484928 0.106903 H\n0.722782 0.515072 0.893097 H\n0.038312 0.484948 0.129994 H\n0.961688 0.515052 0.870006 H\n0.993274 0.346840 0.557914 H\n0.006726 0.653160 0.442086 H\n0.758035 0.381035 0.552209 H\n0.241965 0.618965 0.447791 H\n0.998199 0.891408 0.719445 H\n0.001801 0.108592 0.280555 H\n0.760825 0.909093 0.728099 H\n0.239175 0.090907 0.271901 H\n0.552600 0.583024 0.576869 H\n0.447400 0.416976 0.423131 H\n0.622610 0.640680 0.511765 H\n0.377390 0.359320 0.488235 H\n0.785300 0.255770 0.381305 H\n0.214700 0.744230 0.618695 H\n0.848968 0.251160 0.458655 H\n0.151032 0.748840 0.541345 H\n0.568964 0.316365 0.292039 H\n0.431036 0.683635 0.707961 H\n0.630151 0.201566 0.288896 H\n0.369849 0.798434 0.711104 H\n0.770540 0.971344 0.878124 H\n0.229460 0.028656 0.121876 H\n0.007282 0.986658 0.896005 H\n0.992718 0.013342 0.103995 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"nsites": 182,
"nelements": 7,
"elements": [
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"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-Na-O-P",
"density": 1.5516421949266206,
"density_atomic": 0.10533187398684833,
"volume": 1727.8720401644464,
"volume_molar": 5.717301451175094,
"formula_full": "Na10 P6 H96 C8 N2 O54 F6",
"formula_reduced": "Na5P3H48C4N(O9F)3",
"formula_anonymous": "AB3C3D4E5F27G48",
"energy": -991.89508611,
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"energy_uncorrected": -951.30308611,
"band_gap": 4.4658,
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"updated_at": "2021-11-28T01:36:25.007000Z",
"spacegroup": 2
},
{
"id": "mp-1204443",
"created_at": "2022-09-04T14:44:00.852538Z",
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},
{
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{
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{
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{
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