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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 Ag\n0.154920 0.000000 0.000000 Ag\n0.000000 0.000000 0.845080 Ag\n0.000000 0.845080 0.000000 Ag\n0.000000 0.000000 0.154920 Ag\n0.845080 0.000000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.148147 0.335170 0.000000 H\n0.335170 0.000000 0.851853 H\n0.000000 0.148147 0.664830 H\n0.148147 0.000000 0.664830 H\n0.335170 0.148147 0.000000 H\n0.000000 0.335170 0.851853 H\n0.148147 0.664830 0.000000 H\n0.335170 0.000000 0.148147 H\n0.000000 0.851853 0.335170 H\n0.148147 0.000000 0.335170 H\n0.335170 0.851853 0.000000 H\n0.000000 0.664830 0.148147 H\n0.851853 0.335170 0.000000 H\n0.664830 0.000000 0.148147 H\n0.000000 0.148147 0.335170 H\n0.851853 0.000000 0.335170 H\n0.664830 0.148147 0.000000 H\n0.000000 0.335170 0.148147 H\n0.851853 0.664830 0.000000 H\n0.664830 0.000000 0.851853 H\n0.000000 0.851853 0.664830 H\n0.851853 0.000000 0.664830 H\n0.664830 0.851853 0.000000 H\n0.000000 0.664830 0.851853 H\n0.367177 0.166523 0.833477 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,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"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-1196098",
"created_at": "2022-09-04T14:42:26.924298Z",
"structure_string": "Gd4 H88 C28 N4 Cl8 O36\n1.0\n9.313909 0.000000 0.000000\n0.000000 15.441644 0.000000\n-5.085425 0.000000 11.584711\nGd H C N Cl O\n4 88 28 4 8 36\ndirect\n0.494934 0.489362 0.247885 Gd\n0.494934 0.010638 0.747885 Gd\n0.505066 0.510638 0.752115 Gd\n0.505066 0.989362 0.252115 Gd\n0.854027 0.504959 0.357599 H\n0.854027 0.995041 0.857599 H\n0.145973 0.495041 0.642401 H\n0.145973 0.004959 0.142401 H\n0.812585 0.464651 0.457700 H\n0.812585 0.035349 0.957700 H\n0.187415 0.535349 0.542300 H\n0.187415 0.964651 0.042300 H\n0.134767 0.458387 0.153693 H\n0.134767 0.041613 0.653693 H\n0.865233 0.541613 0.846307 H\n0.865233 0.958387 0.346307 H\n0.177020 0.513046 0.269854 H\n0.177020 0.986954 0.769854 H\n0.822980 0.486954 0.730146 H\n0.822980 0.013046 0.230146 H\n0.460358 0.669034 0.125820 H\n0.460358 0.830966 0.625820 H\n0.539642 0.330966 0.874180 H\n0.539642 0.169034 0.374180 H\n0.511688 0.685038 0.260007 H\n0.511688 0.814962 0.760007 H\n0.488312 0.314962 0.739993 H\n0.488312 0.185038 0.239993 H\n0.133915 0.940162 0.474042 H\n0.133915 0.559838 0.974042 H\n0.866085 0.059838 0.525958 H\n0.866085 0.440162 0.025958 H\n0.413052 0.789317 0.026026 H\n0.413052 0.710683 0.526026 H\n0.586948 0.210683 0.973974 H\n0.586948 0.289317 0.473974 H\n0.431246 0.714335 0.948130 H\n0.431246 0.785665 0.448130 H\n0.568754 0.285665 0.051870 H\n0.568754 0.214335 0.551870 H\n0.082209 0.660666 0.765758 H\n0.082209 0.839334 0.265758 H\n0.917791 0.339334 0.234242 H\n0.917791 0.160666 0.734242 H\n0.136553 0.773217 0.783633 H\n0.136553 0.726783 0.283633 H\n0.863447 0.226783 0.216367 H\n0.863447 0.273217 0.716367 H\n0.175777 0.707200 0.680389 H\n0.175777 0.792800 0.180389 H\n0.824223 0.292800 0.319611 H\n0.824223 0.207200 0.819611 H\n0.816413 0.694007 0.730773 H\n0.816413 0.805993 0.230773 H\n0.183587 0.305993 0.269227 H\n0.183587 0.194007 0.769227 H\n0.709829 0.773372 0.624570 H\n0.709829 0.726628 0.124570 H\n0.290171 0.226628 0.375430 H\n0.290171 0.273372 0.875430 H\n0.871239 0.807076 0.754291 H\n0.871239 0.692924 0.254291 H\n0.128761 0.192924 0.245709 H\n0.128761 0.307076 0.745709 H\n0.871262 0.612115 0.589953 H\n0.871262 0.887885 0.089953 H\n0.128738 0.387885 0.410047 H\n0.128738 0.112115 0.910047 H\n0.955374 0.662130 0.500952 H\n0.955374 0.837870 0.000952 H\n0.044626 0.337870 0.499048 H\n0.044626 0.162130 0.999048 H\n0.758466 0.689628 0.481679 H\n0.758466 0.810372 0.981679 H\n0.241534 0.310372 0.518321 H\n0.241534 0.189628 0.018321 H\n0.969392 0.878539 0.639701 H\n0.969392 0.621461 0.139701 H\n0.030608 0.121461 0.360299 H\n0.030608 0.378539 0.860299 H\n0.823634 0.839035 0.506605 H\n0.823634 0.660965 0.006605 H\n0.176366 0.160965 0.493395 H\n0.176366 0.339035 0.993395 H\n0.182475 0.831546 0.584263 H\n0.182475 0.668454 0.084263 H\n0.817525 0.168454 0.415737 H\n0.817525 0.331546 0.915737 H\n0.051372 0.772919 0.463565 H\n0.051372 0.727081 0.963565 H\n0.948628 0.227081 0.536435 H\n0.948628 0.272919 0.036435 H\n0.492252 0.550061 0.493357 C\n0.492252 0.949939 0.993357 C\n0.507748 0.449939 0.506643 C\n0.507748 0.050061 0.006643 C\n0.590917 0.494113 0.028921 C\n0.590917 0.005887 0.528921 C\n0.409083 0.505887 0.971079 C\n0.409083 0.994113 0.471079 C\n0.094869 0.719615 0.721829 C\n0.094869 0.780385 0.221829 C\n0.905131 0.280385 0.278171 C\n0.905131 0.219615 0.778171 C\n0.825038 0.755358 0.689914 C\n0.825038 0.744642 0.189914 C\n0.174962 0.244642 0.310086 C\n0.174962 0.255358 0.810086 C\n0.875773 0.671771 0.544325 C\n0.875773 0.828229 0.044325 C\n0.124227 0.328229 0.455675 C\n0.124227 0.171771 0.955675 C\n0.942713 0.828646 0.572651 C\n0.942713 0.671354 0.072651 C\n0.057287 0.171354 0.427349 C\n0.057287 0.328646 0.927349 C\n0.062251 0.830304 0.517996 C\n0.062251 0.669696 0.017996 C\n0.937749 0.169696 0.482004 C\n0.937749 0.330304 0.982004 C\n0.936350 0.743513 0.631418 N\n0.936350 0.756487 0.131418 N\n0.063650 0.256487 0.368582 N\n0.063650 0.243513 0.868582 N\n0.456491 0.318580 0.169251 Cl\n0.456491 0.181420 0.669251 Cl\n0.543509 0.681420 0.830749 Cl\n0.543509 0.818580 0.330749 Cl\n0.933255 0.066232 0.132414 Cl\n0.933255 0.433768 0.632414 Cl\n0.066745 0.933768 0.867586 Cl\n0.066745 0.566232 0.367586 Cl\n0.489932 0.581832 0.400735 O\n0.489932 0.918168 0.900735 O\n0.510068 0.418168 0.599265 O\n0.510068 0.081832 0.099265 O\n0.766890 0.480186 0.374239 O\n0.766890 0.019814 0.874239 O\n0.233110 0.519814 0.625761 O\n0.233110 0.980186 0.125761 O\n0.483590 0.592299 0.576724 O\n0.483590 0.907701 0.076724 O\n0.516410 0.407701 0.423276 O\n0.516410 0.092299 0.923276 O\n0.222330 0.486982 0.217865 O\n0.222330 0.013018 0.717865 O\n0.777670 0.513018 0.782135 O\n0.777670 0.986982 0.282135 O\n0.653681 0.488508 0.137339 O\n0.653681 0.011492 0.637339 O\n0.346319 0.511492 0.862661 O\n0.346319 0.988508 0.362661 O\n0.499026 0.638957 0.203118 O\n0.499026 0.861043 0.703118 O\n0.500974 0.361043 0.796882 O\n0.500974 0.138957 0.296882 O\n0.662393 0.490874 0.961852 O\n0.662393 0.009126 0.461852 O\n0.337607 0.509126 0.038148 O\n0.337607 0.990874 0.538148 O\n0.034876 0.906877 0.448309 O\n0.034876 0.593123 0.948309 O\n0.965124 0.093123 0.551691 O\n0.965124 0.406877 0.051691 O\n0.389698 0.727458 0.006935 O\n0.389698 0.772542 0.506935 O\n0.610302 0.272542 0.993065 O\n0.610302 0.227458 0.493065 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"Gd",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Gd-H-N-O",
"density": 1.9630098141953398,
"density_atomic": 0.10083203946583849,
"volume": 1666.1370819234273,
"volume_molar": 5.972447638570554,
"formula_full": "Gd4 H88 C28 N4 Cl8 O36",
"formula_reduced": "GdH22C7NCl2O9",
"formula_anonymous": "ABC2D7E9F22",
"energy": -1006.85516661,
"energy_per_atom": -5.993185515535714,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -975.76716661,
"band_gap": 2.9811,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.2460192,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.578000Z",
"spacegroup": 14
},
{
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{
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{
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