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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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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",
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"nelements": 7,
"elements": [
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"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,
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"energy_uncorrected": -935.83357506,
"band_gap": 0.0312000000000001,
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"total_magnetization": 7.9840801,
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"updated_at": "2021-11-28T01:34:56.947000Z",
"spacegroup": 221
},
{
"id": "mp-24640",
"created_at": "2022-09-04T14:43:10.878201Z",
"structure_string": "Er8 H24 S24 O96\n1.0\n9.562877 0.000000 0.000000\n0.000000 12.102251 0.000000\n0.000000 0.000000 16.878494\nEr H S O\n8 24 24 96\ndirect\n0.835134 0.606912 0.268309 Er\n0.335134 0.393088 0.231691 Er\n0.664866 0.106912 0.731691 Er\n0.164866 0.893088 0.768309 Er\n0.164866 0.393088 0.731691 Er\n0.664866 0.606912 0.768309 Er\n0.335134 0.893088 0.268309 Er\n0.835134 0.106912 0.231691 Er\n0.103986 0.759136 0.068298 H\n0.603986 0.240864 0.431702 H\n0.396014 0.259136 0.931702 H\n0.896014 0.740864 0.568298 H\n0.896014 0.240864 0.931702 H\n0.396014 0.759136 0.568298 H\n0.603986 0.740864 0.068298 H\n0.103986 0.259136 0.431702 H\n0.884092 0.421258 0.054239 H\n0.384092 0.578742 0.445761 H\n0.615908 0.921258 0.945761 H\n0.115908 0.078742 0.554239 H\n0.115908 0.578742 0.945761 H\n0.615908 0.421258 0.554239 H\n0.384092 0.078742 0.054239 H\n0.884092 0.921258 0.445761 H\n0.619345 0.418880 0.997428 H\n0.119345 0.581120 0.502572 H\n0.880655 0.918880 0.002572 H\n0.380655 0.081120 0.497428 H\n0.380655 0.581120 0.002572 H\n0.880655 0.418880 0.497428 H\n0.119345 0.081120 0.997428 H\n0.619345 0.918880 0.502572 H\n0.171097 0.657849 0.165244 S\n0.671097 0.342151 0.334756 S\n0.328903 0.157849 0.834756 S\n0.828903 0.842151 0.665244 S\n0.828903 0.342151 0.834756 S\n0.328903 0.657849 0.665244 S\n0.671097 0.842151 0.165244 S\n0.171097 0.157849 0.334756 S\n0.094338 0.484094 0.396997 S\n0.594338 0.515906 0.103003 S\n0.405662 0.984094 0.603003 S\n0.905662 0.015906 0.896997 S\n0.905662 0.515906 0.603003 S\n0.405662 0.484094 0.896997 S\n0.594338 0.015906 0.396997 S\n0.094338 0.984094 0.103003 S\n0.986256 0.363353 0.159713 S\n0.486256 0.636647 0.340287 S\n0.513744 0.863353 0.840287 S\n0.013744 0.136647 0.659713 S\n0.013744 0.636647 0.840287 S\n0.513744 0.363353 0.659713 S\n0.486256 0.136647 0.159713 S\n0.986256 0.863353 0.340287 S\n0.134035 0.334650 0.169184 O\n0.634035 0.665350 0.330816 O\n0.365965 0.834650 0.830816 O\n0.865965 0.165350 0.669184 O\n0.865965 0.665350 0.830816 O\n0.365965 0.334650 0.669184 O\n0.634035 0.165350 0.169184 O\n0.134035 0.834650 0.330816 O\n0.035402 0.666092 0.205478 O\n0.535402 0.333908 0.294522 O\n0.464598 0.166092 0.794522 O\n0.964598 0.833908 0.705478 O\n0.964598 0.333908 0.794522 O\n0.464598 0.666092 0.705478 O\n0.535402 0.833908 0.205478 O\n0.035402 0.166092 0.294522 O\n0.941105 0.446449 0.217352 O\n0.441105 0.553551 0.282648 O\n0.558895 0.946449 0.782648 O\n0.058895 0.053551 0.717352 O\n0.058895 0.553551 0.782648 O\n0.558895 0.446449 0.717352 O\n0.441105 0.053551 0.217352 O\n0.941105 0.946449 0.282648 O\n0.769914 0.758930 0.193280 O\n0.269914 0.241070 0.306720 O\n0.730086 0.258930 0.806720 O\n0.230086 0.741070 0.693280 O\n0.230086 0.241070 0.806720 O\n0.730086 0.758930 0.693280 O\n0.269914 0.741070 0.193280 O\n0.769914 0.258930 0.306720 O\n0.698924 0.545646 0.161611 O\n0.198924 0.454354 0.338389 O\n0.801076 0.045646 0.838389 O\n0.301076 0.954354 0.661611 O\n0.301076 0.454354 0.838389 O\n0.801076 0.545646 0.661611 O\n0.198924 0.954354 0.161611 O\n0.698924 0.045646 0.338389 O\n0.144256 0.682686 0.074623 O\n0.644256 0.317314 0.425377 O\n0.355744 0.182686 0.925377 O\n0.855744 0.817314 0.574623 O\n0.855744 0.317314 0.925377 O\n0.355744 0.682686 0.574623 O\n0.644256 0.817314 0.074623 O\n0.144256 0.182686 0.425377 O\n0.987293 0.559930 0.368136 O\n0.487293 0.440070 0.131864 O\n0.512707 0.059930 0.631864 O\n0.012707 0.940070 0.868136 O\n0.012707 0.440070 0.631864 O\n0.512707 0.559930 0.868136 O\n0.487293 0.940070 0.368136 O\n0.987293 0.059930 0.131864 O\n0.981463 0.416658 0.074120 O\n0.481463 0.583342 0.425880 O\n0.518537 0.916658 0.925880 O\n0.018537 0.083342 0.574120 O\n0.018537 0.583342 0.925880 O\n0.518537 0.416658 0.574120 O\n0.481463 0.083342 0.074120 O\n0.981463 0.916658 0.425880 O\n0.229133 0.546650 0.164582 O\n0.729133 0.453350 0.335418 O\n0.270867 0.046650 0.835418 O\n0.770867 0.953350 0.664582 O\n0.770867 0.453350 0.835418 O\n0.270867 0.546650 0.664582 O\n0.729133 0.953350 0.164582 O\n0.229133 0.046650 0.335418 O\n0.894284 0.266961 0.157310 O\n0.394284 0.733039 0.342690 O\n0.605716 0.766961 0.842690 O\n0.105716 0.233039 0.657310 O\n0.105716 0.733039 0.842690 O\n0.605716 0.266961 0.657310 O\n0.394284 0.233039 0.157310 O\n0.894284 0.766961 0.342690 O\n0.032215 0.388449 0.438202 O\n0.532215 0.611551 0.061798 O\n0.467785 0.888449 0.561798 O\n0.967785 0.111551 0.938202 O\n0.967785 0.611551 0.561798 O\n0.467785 0.388449 0.938202 O\n0.532215 0.111551 0.438202 O\n0.032215 0.888449 0.061798 O\n0.683330 0.448689 0.039530 O\n0.183330 0.551311 0.460470 O\n0.816670 0.948689 0.960470 O\n0.316670 0.051311 0.539530 O\n0.316670 0.551311 0.960470 O\n0.816670 0.448689 0.539530 O\n0.183330 0.051311 0.039530 O\n0.683330 0.948689 0.460470 O\n",
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"density": 3.117899951189287,
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"volume_molar": 7.739194009107314,
"formula_full": "Er8 H24 S24 O96",
"formula_reduced": "ErH3(SO4)3",
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"energy": -1002.17226443,
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"updated_at": "2021-11-28T01:36:12.786000Z",
"spacegroup": 61
},
{
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{
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{
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}