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{
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{
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{
"id": "mp-997021",
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"formula_full": "Ag2 Pb2 O4",
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"formula_anonymous": "ABC2",
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},
{
"id": "mp-997019",
"created_at": "2022-09-04T14:48:13.445726Z",
"structure_string": "Ag2 Pb2 O4\n1.0\n1.780265 6.519733 0.000000\n-1.780265 6.519733 0.000000\n0.000000 0.950972 6.430624\nAg Pb O\n2 2 4\ndirect\n0.749680 0.749680 0.195327 Ag\n0.250320 0.250320 0.804673 Ag\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.912360 0.912360 0.170379 O\n0.412396 0.412396 0.737937 O\n0.587604 0.587604 0.262063 O\n0.087640 0.087640 0.829621 O\n",
"nsites": 8,
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"density": 7.721378428408064,
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"formula_full": "Ag2 Pb2 O4",
"formula_reduced": "AgPbO2",
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"updated_at": "2021-11-28T01:38:47.205000Z",
"spacegroup": 12
},
{
"id": "mp-1206101",
"created_at": "2022-09-04T14:45:10.743378Z",
"structure_string": "Ag1 Pb1 F6\n1.0\n-2.587713 -4.372650 -2.396447\n-5.570236 -0.014205 -0.072887\n0.015955 -0.200885 -5.920679\nAg Pb F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Pb\n0.888821 0.863384 0.744415 F\n0.111179 0.136616 0.255585 F\n0.869649 0.753655 0.252249 F\n0.130351 0.246345 0.747751 F\n0.540813 0.605341 0.726272 F\n0.459187 0.394659 0.273728 F\n",
"nsites": 8,
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"elements": [
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"density": 5.040407641408272,
"density_atomic": 0.05659654500623058,
"volume": 141.35138459634416,
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"formula_full": "Ag1 Pb1 F6",
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"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:36:51.688000Z",
"spacegroup": 2
},
{
"id": "mp-559470",
"created_at": "2022-09-04T14:39:59.715068Z",
"structure_string": "Ag2 Pb2 Br2 O2\n1.0\n4.027180 0.000000 0.000000\n0.000000 4.027180 0.000000\n0.000000 0.000000 14.241874\nAg Pb Br O\n2 2 2 2\ndirect\n0.500000 0.000000 0.407818 Ag\n0.000000 0.500000 0.592182 Ag\n0.000000 0.500000 0.084665 Pb\n0.500000 0.000000 0.915335 Pb\n0.000000 0.500000 0.385807 Br\n0.500000 0.000000 0.614193 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 8,
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"elements": [
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"Br",
"O"
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"updated_at": "2021-11-28T01:34:44.800000Z",
"spacegroup": 129
},
{
"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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"spacegroup": 85
},
{
"id": "mp-1183256",
"created_at": "2022-09-04T14:43:35.405212Z",
"structure_string": "Ag1 Pb3\n1.0\n-2.452098 2.452098 4.734687\n2.452098 -2.452098 4.734687\n2.452098 2.452098 -4.734687\nAg Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Pb\n0.250000 0.750000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"density": 10.637230010847395,
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"volume": 113.87461234805855,
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"formula_full": "Ag1 Pb3",
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{
"id": "mp-985702",
"created_at": "2022-09-04T14:43:01.578912Z",
"structure_string": "Ag2 Pb6\n1.0\n3.452832 -5.980481 0.000000\n3.452832 5.980481 0.000000\n0.000000 0.000000 5.564191\nAg Pb\n2 6\ndirect\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n0.171113 0.342227 0.250000 Pb\n0.657774 0.828887 0.250000 Pb\n0.171113 0.828887 0.250000 Pb\n0.828887 0.657774 0.750000 Pb\n0.342227 0.171113 0.750000 Pb\n0.828887 0.171113 0.750000 Pb\n",
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{
"id": "mp-1229269",
"created_at": "2022-09-04T14:45:27.294371Z",
"structure_string": "Ag4 Pb8 Cl12 O4 F4\n1.0\n-5.057131 5.057131 7.207046\n5.057131 -5.057131 7.207046\n5.057131 5.057131 -7.207046\nAg Pb Cl O F\n4 8 12 4 4\ndirect\n0.251474 0.502241 0.250767 Ag\n0.251474 0.000707 0.749233 Ag\n0.750707 0.501474 0.249233 Ag\n0.252241 0.501474 0.750767 Ag\n0.538789 0.226575 0.687786 Pb\n0.538789 0.851002 0.312214 Pb\n0.913095 0.221090 0.692005 Pb\n0.529085 0.221090 0.307995 Pb\n0.971090 0.779085 0.807995 Pb\n0.971090 0.163095 0.192005 Pb\n0.601002 0.788789 0.812214 Pb\n0.976575 0.788789 0.187786 Pb\n0.932604 0.432604 0.500000 Cl\n0.319600 0.819600 0.500000 Cl\n0.325718 0.826994 0.903186 Cl\n0.923808 0.422532 0.096814 Cl\n0.325718 0.422532 0.498723 Cl\n0.923808 0.826994 0.501277 Cl\n0.569600 0.569600 0.000000 Cl\n0.182604 0.182604 0.000000 Cl\n0.172532 0.173808 0.596814 Cl\n0.576994 0.575718 0.403186 Cl\n0.172532 0.575718 0.998723 Cl\n0.576994 0.173808 0.001277 Cl\n0.693585 0.075664 0.382079 O\n0.693585 0.311506 0.617921 O\n0.061506 0.943585 0.117921 O\n0.825664 0.943585 0.882079 O\n0.399736 0.044434 0.355302 F\n0.689132 0.044434 0.644698 F\n0.794434 0.939132 0.144698 F\n0.794434 0.649736 0.855302 F\n",
"nsites": 32,
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"elements": [
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"F"
],
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"density": 5.9786913892742195,
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"volume": 737.2685235856763,
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"formula_full": "Ag4 Pb8 Cl12 O4 F4",
"formula_reduced": "AgPb2Cl3OF",
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"energy": -134.57090335,
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"spacegroup": 109
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{
"id": "mp-621612",
"created_at": "2022-09-04T14:47:27.297223Z",
"structure_string": "Ag2 Pb4 Br10\n1.0\n3.592335 8.433409 0.000000\n-3.592335 8.433409 0.000000\n0.000000 0.830048 8.049323\nAg Pb Br\n2 4 10\ndirect\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.336178 0.871166 0.936258 Pb\n0.663822 0.128834 0.063742 Pb\n0.871166 0.336178 0.436258 Pb\n0.128834 0.663822 0.563742 Pb\n0.305694 0.135805 0.180251 Br\n0.074036 0.925964 0.250000 Br\n0.694306 0.864195 0.819749 Br\n0.528604 0.295958 0.420575 Br\n0.295958 0.528604 0.920575 Br\n0.471396 0.704042 0.579425 Br\n0.704042 0.471396 0.079425 Br\n0.864195 0.694306 0.319749 Br\n0.135805 0.305694 0.680251 Br\n0.925964 0.074036 0.750000 Br\n",
"nsites": 16,
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"elements": [
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"Br"
],
"chemical_system": "Ag-Br-Pb",
"density": 6.2768376263155226,
"density_atomic": 0.03280580048770356,
"volume": 487.71862786878813,
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"formula_full": "Ag2 Pb4 Br10",
"formula_reduced": "AgPb2Br5",
"formula_anonymous": "AB2C5",
"energy": -54.49143912,
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{
"id": "mp-1183028",
"created_at": "2022-09-04T14:39:05.744648Z",
"structure_string": "Ag4 P8 H32 S4 N28 O8\n1.0\n9.208915 0.000000 0.000000\n0.000000 10.365120 0.000000\n0.000000 4.088538 11.290604\nAg P H S N O\n4 8 32 4 28 8\ndirect\n0.797009 0.307509 0.207239 Ag\n0.702991 0.307509 0.707239 Ag\n0.202991 0.692491 0.792761 Ag\n0.297009 0.692491 0.292761 Ag\n0.091895 0.271623 0.053054 P\n0.408105 0.271623 0.553054 P\n0.908105 0.728377 0.946946 P\n0.591895 0.728377 0.446946 P\n0.018738 0.305780 0.792087 P\n0.481262 0.305780 0.292087 P\n0.981262 0.694220 0.207913 P\n0.518738 0.694220 0.707913 P\n0.271943 0.383237 0.128089 H\n0.228057 0.383237 0.628089 H\n0.728057 0.616763 0.871911 H\n0.771943 0.616763 0.371911 H\n0.109850 0.469387 0.094062 H\n0.390150 0.469387 0.594062 H\n0.890150 0.530613 0.905938 H\n0.609850 0.530613 0.405938 H\n0.019352 0.513885 0.649708 H\n0.480648 0.513885 0.149708 H\n0.980648 0.486115 0.350292 H\n0.519352 0.486115 0.850292 H\n0.733543 0.698184 0.609741 H\n0.766457 0.698184 0.109741 H\n0.266457 0.301816 0.390259 H\n0.233543 0.301816 0.890259 H\n0.022227 0.143834 0.704003 H\n0.477773 0.143834 0.204003 H\n0.977773 0.856166 0.295997 H\n0.522227 0.856166 0.795997 H\n0.066406 0.071680 0.850818 H\n0.433594 0.071680 0.350818 H\n0.933594 0.928320 0.149182 H\n0.566406 0.928320 0.649182 H\n0.174173 0.050306 0.081846 H\n0.325827 0.050306 0.581846 H\n0.825827 0.949694 0.918154 H\n0.674173 0.949694 0.418154 H\n0.213709 0.103987 0.201899 H\n0.286291 0.103987 0.701899 H\n0.786291 0.896013 0.798101 H\n0.713709 0.896013 0.298101 H\n0.811354 0.221324 0.979671 S\n0.688646 0.221324 0.479671 S\n0.188646 0.778676 0.020329 S\n0.311354 0.778676 0.520329 S\n0.914960 0.283388 0.061174 N\n0.585040 0.283388 0.561174 N\n0.085040 0.716612 0.938826 N\n0.414960 0.716612 0.438826 N\n0.851724 0.311830 0.843709 N\n0.648276 0.311830 0.343709 N\n0.148276 0.688170 0.156291 N\n0.351724 0.688170 0.656291 N\n0.125650 0.305984 0.908816 N\n0.374350 0.305984 0.408816 N\n0.874350 0.694016 0.091184 N\n0.625650 0.694016 0.591184 N\n0.158293 0.375649 0.114182 N\n0.341707 0.375649 0.614182 N\n0.841707 0.624351 0.885818 N\n0.658293 0.624351 0.385818 N\n0.052989 0.415124 0.668628 N\n0.447011 0.415124 0.168628 N\n0.947011 0.584876 0.331372 N\n0.552989 0.584876 0.831372 N\n0.066537 0.158035 0.776747 N\n0.433463 0.158035 0.276747 N\n0.933463 0.841965 0.223253 N\n0.566537 0.841965 0.723253 N\n0.174984 0.126685 0.118087 N\n0.325016 0.126685 0.618087 N\n0.825016 0.873315 0.881913 N\n0.674984 0.873315 0.381913 N\n0.848934 0.075867 0.005231 O\n0.651066 0.075867 0.505231 O\n0.151066 0.924133 0.994769 O\n0.348934 0.924133 0.494769 O\n0.662142 0.248091 0.002335 O\n0.837858 0.248091 0.502335 O\n0.337858 0.751909 0.997665 O\n0.162142 0.751909 0.497665 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Ag",
"P",
"H",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-P-S",
"density": 2.0954397903702793,
"density_atomic": 0.07794339378978432,
"volume": 1077.705189827255,
"volume_molar": 7.726300417764583,
"formula_full": "Ag4 P8 H32 S4 N28 O8",
"formula_reduced": "AgP2H8SN7O2",
"formula_anonymous": "ABC2D2E7F8",
"energy": -498.29355382,
"energy_per_atom": -5.932066116904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.68955382,
"band_gap": 3.4266,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.097000Z",
"spacegroup": 14
}
]
}