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{
"id": "mp-675942",
"created_at": "2022-09-04T14:46:26.361159Z",
"structure_string": "Ag2 Cl2 O4\n1.0\n5.039496 0.000000 0.000000\n-0.556307 5.041066 0.000000\n-0.950769 -1.233371 6.051948\nAg Cl O\n2 2 4\ndirect\n0.499164 0.511446 0.994566 Ag\n0.031131 0.968130 0.498202 Ag\n0.920821 0.099367 0.004861 Cl\n0.509592 0.490840 0.497520 Cl\n0.697630 0.687794 0.320527 O\n0.905197 0.869683 0.796204 O\n0.145603 0.080428 0.202214 O\n0.306705 0.306803 0.674357 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.7870922044702278,
"density_atomic": 0.05203377215217845,
"volume": 153.74630108697724,
"volume_molar": 11.573523330938974,
"formula_full": "Ag2 Cl2 O4",
"formula_reduced": "AgClO2",
"formula_anonymous": "ABC2",
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"spacegroup": 1
},
{
"id": "mp-552169",
"created_at": "2022-09-04T14:48:12.444602Z",
"structure_string": "Ag2 Cl2 O4\n1.0\n3.413121 -3.435029 0.000000\n3.413121 3.435029 0.000000\n0.000000 0.000000 7.022827\nAg Cl O\n2 2 4\ndirect\n0.750000 0.250000 0.889440 Ag\n0.250000 0.750000 0.110560 Ag\n0.250000 0.750000 0.664156 Cl\n0.750000 0.250000 0.335844 Cl\n0.430306 0.569694 0.808043 O\n0.569694 0.430306 0.191957 O\n0.930306 0.069694 0.191957 O\n0.069694 0.930306 0.808043 O\n",
"nsites": 8,
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"density": 3.535790270847355,
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"volume": 164.67362985675246,
"volume_molar": 12.396097230718773,
"formula_full": "Ag2 Cl2 O4",
"formula_reduced": "AgClO2",
"formula_anonymous": "ABC2",
"energy": -29.9112571,
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"energy_uncorrected": -27.1632571,
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"is_magnetic": false,
"total_magnetization": 2.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.977000Z",
"spacegroup": 67
},
{
"id": "mp-560923",
"created_at": "2022-09-04T14:48:16.876423Z",
"structure_string": "Ag2 Pb8 Cl2 O8\n1.0\n8.456078 0.000000 0.000000\n0.000000 8.456078 0.000000\n0.000000 0.000000 6.551467\nAg Pb Cl O\n2 8 2 8\ndirect\n0.500000 0.000000 0.904112 Ag\n0.000000 0.500000 0.095888 Ag\n0.195600 0.143901 0.223866 Pb\n0.356099 0.695600 0.223866 Pb\n0.643901 0.304400 0.223866 Pb\n0.304400 0.356099 0.776134 Pb\n0.143901 0.804400 0.776134 Pb\n0.856099 0.195600 0.776134 Pb\n0.804400 0.856099 0.223866 Pb\n0.695600 0.643901 0.776134 Pb\n0.000000 0.500000 0.486916 Cl\n0.500000 0.000000 0.513084 Cl\n0.752839 0.089672 0.071319 O\n0.410328 0.252839 0.071319 O\n0.247161 0.910328 0.071319 O\n0.589672 0.747161 0.071319 O\n0.910328 0.752839 0.928681 O\n0.252839 0.589672 0.928681 O\n0.089672 0.247161 0.928681 O\n0.747161 0.410328 0.928681 O\n",
"nsites": 20,
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"elements": [
"Ag",
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"Cl",
"O"
],
"chemical_system": "Ag-Cl-O-Pb",
"density": 7.345343813075236,
"density_atomic": 0.042692685808056734,
"volume": 468.46431938994357,
"volume_molar": 14.105790362019187,
"formula_full": "Ag2 Pb8 Cl2 O8",
"formula_reduced": "AgPb4ClO4",
"formula_anonymous": "ABC4D4",
"energy": -105.44414723,
"energy_per_atom": -5.2722073615,
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"band_gap": 2.4109,
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"updated_at": "2021-11-28T01:38:54.809000Z",
"spacegroup": 85
},
{
"id": "mp-667327",
"created_at": "2022-09-04T14:44:05.758111Z",
"structure_string": "Ag8 Pb32 Cl16 O28\n1.0\n18.413755 0.000000 0.000000\n0.000000 8.262542 0.000000\n0.000000 8.215104 12.703628\nAg Pb Cl O\n8 32 16 28\ndirect\n0.548695 0.981178 0.899211 Ag\n0.967133 0.483177 0.386847 Ag\n0.032867 0.516823 0.613153 Ag\n0.951305 0.981178 0.399211 Ag\n0.048695 0.018822 0.600789 Ag\n0.532867 0.483177 0.886847 Ag\n0.467133 0.516823 0.113153 Ag\n0.451305 0.018822 0.100789 Ag\n0.085654 0.880808 0.990420 Pb\n0.393409 0.364712 0.761287 Pb\n0.589650 0.660738 0.463472 Pb\n0.204594 0.597496 0.773986 Pb\n0.106591 0.364712 0.261287 Pb\n0.755333 0.373670 0.498449 Pb\n0.704594 0.402504 0.726014 Pb\n0.244667 0.626330 0.501551 Pb\n0.771085 0.883742 0.245550 Pb\n0.228915 0.116258 0.754450 Pb\n0.295406 0.597496 0.273986 Pb\n0.253362 0.114058 0.001682 Pb\n0.414346 0.880808 0.490420 Pb\n0.105915 0.859981 0.258913 Pb\n0.910350 0.660738 0.963472 Pb\n0.728915 0.883742 0.745550 Pb\n0.605915 0.140019 0.241087 Pb\n0.744667 0.373670 0.998449 Pb\n0.089650 0.339262 0.036528 Pb\n0.753362 0.885942 0.498318 Pb\n0.585654 0.119192 0.509580 Pb\n0.746638 0.885942 0.998318 Pb\n0.271085 0.116258 0.254450 Pb\n0.255333 0.626330 0.001551 Pb\n0.410350 0.339262 0.536528 Pb\n0.893409 0.635288 0.738713 Pb\n0.606591 0.635288 0.238713 Pb\n0.914346 0.119192 0.009580 Pb\n0.246638 0.114058 0.501682 Pb\n0.894085 0.140019 0.741087 Pb\n0.394085 0.859981 0.758913 Pb\n0.795406 0.402504 0.226014 Pb\n0.089454 0.379379 0.501060 Cl\n0.069417 0.333579 0.802410 Cl\n0.412453 0.879119 0.987573 Cl\n0.431751 0.813688 0.295001 Cl\n0.568249 0.186312 0.704999 Cl\n0.569417 0.666421 0.697590 Cl\n0.430583 0.333579 0.302410 Cl\n0.931751 0.186312 0.204999 Cl\n0.087547 0.879119 0.487573 Cl\n0.910546 0.620621 0.498940 Cl\n0.068249 0.813688 0.795001 Cl\n0.589454 0.620621 0.998940 Cl\n0.587547 0.120881 0.012427 Cl\n0.912453 0.120881 0.512427 Cl\n0.410546 0.379379 0.001060 Cl\n0.930583 0.666421 0.197590 Cl\n0.868217 0.990985 0.918499 O\n0.704586 0.060990 0.569159 O\n0.225653 0.320632 0.315424 O\n0.301221 0.420754 0.453108 O\n0.776176 0.208843 0.685367 O\n0.295414 0.939010 0.430841 O\n0.223824 0.791157 0.314633 O\n0.861896 0.840115 0.787810 O\n0.698779 0.579246 0.546892 O\n0.795414 0.060990 0.069159 O\n0.774347 0.679368 0.684576 O\n0.204586 0.939010 0.930841 O\n0.725653 0.679368 0.184576 O\n0.361896 0.159885 0.712190 O\n0.801221 0.579246 0.046892 O\n0.138104 0.159885 0.212190 O\n0.723824 0.208843 0.185367 O\n0.274347 0.320632 0.815424 O\n0.631783 0.990985 0.418499 O\n0.367728 0.571184 0.584939 O\n0.632272 0.428816 0.415061 O\n0.131783 0.009015 0.081501 O\n0.638104 0.840115 0.287810 O\n0.368217 0.009015 0.581501 O\n0.867728 0.428816 0.915061 O\n0.276176 0.791157 0.814633 O\n0.132272 0.571184 0.084939 O\n0.198779 0.420754 0.953108 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Ag",
"Pb",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-O-Pb",
"density": 7.310081388744856,
"density_atomic": 0.04346057597839915,
"volume": 1932.7861655986756,
"volume_molar": 13.856559938352255,
"formula_full": "Ag8 Pb32 Cl16 O28",
"formula_reduced": "Ag2Pb8Cl4O7",
"formula_anonymous": "A2B4C7D8",
"energy": -425.73822079,
"energy_per_atom": -5.068312152261905,
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"band_gap": 1.9106,
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"updated_at": "2021-11-28T01:36:33.665000Z",
"spacegroup": 14
},
{
"id": "mp-647305",
"created_at": "2022-09-04T14:41:49.250234Z",
"structure_string": "Si16 Ag80 Cl16 O64\n1.0\n12.987150 0.005763 0.000000\n-6.227495 11.442640 0.000000\n0.000000 0.000000 19.458328\nSi Ag Cl O\n16 80 16 64\ndirect\n0.677514 0.576609 0.608580 Si\n0.317241 0.930842 0.101812 Si\n0.817241 0.930842 0.398188 Si\n0.177514 0.576609 0.891420 Si\n0.564204 0.679513 0.102645 Si\n0.064204 0.679513 0.397355 Si\n0.682759 0.069158 0.898188 Si\n0.935796 0.320487 0.602645 Si\n0.569264 0.171190 0.394118 Si\n0.822486 0.423391 0.108580 Si\n0.322486 0.423391 0.391420 Si\n0.182759 0.069158 0.601812 Si\n0.430736 0.828810 0.605882 Si\n0.069264 0.171190 0.105882 Si\n0.930736 0.828810 0.894118 Si\n0.435796 0.320487 0.897355 Si\n0.580259 0.926242 0.751997 Ag\n0.501453 0.332495 0.292168 Ag\n0.553878 0.701231 0.393630 Ag\n0.056012 0.943441 0.462948 Ag\n0.946122 0.298769 0.893630 Ag\n0.558715 0.942566 0.463435 Ag\n0.449141 0.570317 0.533479 Ag\n0.074022 0.432572 0.747596 Ag\n0.332039 0.206684 0.056176 Ag\n0.047338 0.422367 0.452377 Ag\n0.452662 0.577633 0.952377 Ag\n0.181516 0.800461 0.960102 Ag\n0.318484 0.199539 0.460102 Ag\n0.080259 0.926242 0.748003 Ag\n0.193423 0.250462 0.257259 Ag\n0.815801 0.453915 0.700204 Ag\n0.941285 0.057434 0.963435 Ag\n0.184199 0.546085 0.299796 Ag\n0.693423 0.250462 0.242741 Ag\n0.681516 0.800461 0.539898 Ag\n0.456923 0.832882 0.199394 Ag\n0.296800 0.941765 0.399346 Ag\n0.796800 0.941765 0.100654 Ag\n0.446832 0.805225 0.902148 Ag\n0.704952 0.309592 0.533336 Ag\n0.425978 0.567428 0.247596 Ag\n0.354257 0.005860 0.702160 Ag\n0.058715 0.942566 0.036565 Ag\n0.732445 0.806046 0.241586 Ag\n0.043077 0.167118 0.699394 Ag\n0.001453 0.332495 0.207832 Ag\n0.446122 0.298769 0.606370 Ag\n0.767555 0.193954 0.741586 Ag\n0.553168 0.194775 0.097852 Ag\n0.574022 0.432572 0.752404 Ag\n0.203200 0.058235 0.899346 Ag\n0.998547 0.667505 0.792168 Ag\n0.498547 0.667505 0.707832 Ag\n0.791499 0.441551 0.396371 Ag\n0.795048 0.690408 0.033336 Ag\n0.315801 0.453915 0.799796 Ag\n0.952662 0.577633 0.547623 Ag\n0.667961 0.793317 0.943824 Ag\n0.232445 0.806046 0.258414 Ag\n0.767734 0.660435 0.446676 Ag\n0.053878 0.701231 0.106370 Ag\n0.291499 0.441551 0.103629 Ag\n0.919741 0.073758 0.251997 Ag\n0.419741 0.073758 0.248003 Ag\n0.684199 0.546085 0.200204 Ag\n0.306577 0.749538 0.757259 Ag\n0.050859 0.429683 0.033479 Ag\n0.167961 0.793317 0.556176 Ag\n0.550859 0.429683 0.466521 Ag\n0.145743 0.994140 0.202160 Ag\n0.556012 0.943441 0.037052 Ag\n0.053168 0.194775 0.402148 Ag\n0.543077 0.167118 0.800606 Ag\n0.832039 0.206684 0.443824 Ag\n0.956923 0.832882 0.300606 Ag\n0.806577 0.749538 0.742741 Ag\n0.547338 0.422367 0.047623 Ag\n0.232266 0.339565 0.553324 Ag\n0.267734 0.660435 0.053324 Ag\n0.204952 0.309592 0.966664 Ag\n0.854257 0.005860 0.797840 Ag\n0.208501 0.558449 0.603629 Ag\n0.943988 0.056559 0.537052 Ag\n0.708501 0.558449 0.896371 Ag\n0.946832 0.805225 0.597852 Ag\n0.295048 0.690408 0.466664 Ag\n0.818484 0.199539 0.039898 Ag\n0.703200 0.058235 0.600654 Ag\n0.443988 0.056559 0.962948 Ag\n0.267555 0.193954 0.758414 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0.527770 O\n0.639996 0.606533 0.099293 O\n0.950170 0.291012 0.684054 O\n0.607757 0.142130 0.903419 O\n0.440797 0.094875 0.356272 O\n0.940797 0.094875 0.143728 O\n0.357144 0.903347 0.601964 O\n0.280833 0.953769 0.023886 O\n0.903290 0.355003 0.108548 O\n0.211242 0.564177 0.810882 O\n0.857212 0.707304 0.848843 O\n0.802111 0.141890 0.850658 O\n0.642788 0.292696 0.348843 O\n0.392744 0.059895 0.139512 O\n0.565601 0.396291 0.933988 O\n0.892243 0.857870 0.403419 O\n0.107256 0.940105 0.639512 O\n0.953165 0.791468 0.972230 O\n0.136880 0.803964 0.440343 O\n0.403290 0.355003 0.391452 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
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"Ag",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-O-Si",
"density": 6.125822416570065,
"density_atomic": 0.060850224672142086,
"volume": 2892.3475788015417,
"volume_molar": 9.896661503629588,
"formula_full": "Si16 Ag80 Cl16 O64",
"formula_reduced": "SiAg5ClO4",
"formula_anonymous": "ABC4D5",
"energy": -866.24040905,
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"updated_at": "2021-11-28T01:35:25.209000Z",
"spacegroup": 14
},
{
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