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{
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"results": [
{
"id": "mp-556345",
"created_at": "2022-09-04T14:41:23.423669Z",
"structure_string": "Ag8 Br4 N4 O12\n1.0\n5.156860 0.000000 0.000000\n0.000000 6.905731 0.000000\n0.000000 0.000000 13.260761\nAg Br N O\n8 4 4 12\ndirect\n0.250000 0.354106 0.245321 Ag\n0.250000 0.747859 0.531246 Ag\n0.750000 0.752141 0.031246 Ag\n0.750000 0.252141 0.468754 Ag\n0.750000 0.145894 0.745321 Ag\n0.750000 0.645894 0.754679 Ag\n0.250000 0.247859 0.968754 Ag\n0.250000 0.854106 0.254679 Ag\n0.750000 0.888006 0.591759 Br\n0.250000 0.611994 0.091759 Br\n0.750000 0.388006 0.908241 Br\n0.250000 0.111994 0.408241 Br\n0.250000 0.856322 0.852304 N\n0.250000 0.356322 0.647696 N\n0.750000 0.143678 0.147696 N\n0.750000 0.643678 0.352304 N\n0.250000 0.213230 0.707366 O\n0.036951 0.429668 0.617582 O\n0.750000 0.786770 0.292634 O\n0.463049 0.429668 0.617582 O\n0.036951 0.929668 0.882418 O\n0.463049 0.929668 0.882418 O\n0.250000 0.713230 0.792634 O\n0.750000 0.286770 0.207366 O\n0.536951 0.070332 0.117582 O\n0.963049 0.570332 0.382418 O\n0.963049 0.070332 0.117582 O\n0.536951 0.570332 0.382418 O\n",
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"elements": [
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"volume": 472.2407350581327,
"volume_molar": 10.156786354021223,
"formula_full": "Ag8 Br4 N4 O12",
"formula_reduced": "Ag2BrNO3",
"formula_anonymous": "ABC2D3",
"energy": -140.36190222,
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"updated_at": "2021-11-28T01:35:20.498000Z",
"spacegroup": 62
},
{
"id": "mp-1096805",
"created_at": "2022-09-04T14:40:34.804960Z",
"structure_string": "Ag1 Br1 O2\n1.0\n4.556272 0.000000 0.000000\n-2.275020 -3.964296 0.000000\n-0.417148 0.184260 -6.536816\nAg Br O\n1 1 2\ndirect\n0.582728 0.679358 0.041630 Ag\n0.915688 0.344261 0.036566 Br\n0.263184 0.976853 0.549444 O\n0.953720 0.859837 0.531210 O\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ag-Br-O",
"density": 3.0908469769315117,
"density_atomic": 0.03387801951874355,
"volume": 118.07065633771587,
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"formula_full": "Ag1 Br1 O2",
"formula_reduced": "AgBrO2",
"formula_anonymous": "ABC2",
"energy": -15.28347527,
"energy_per_atom": -3.8208688175,
"energy_above_hull": null,
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"energy_uncorrected": -14.96147527,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0000219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.251000Z",
"spacegroup": 1
},
{
"id": "mp-756139",
"created_at": "2022-09-04T14:39:49.244343Z",
"structure_string": "Ag4 Br4 O16\n1.0\n8.669935 0.000000 0.000000\n0.000000 5.844422 0.000000\n0.000000 5.470160 7.407385\nAg Br O\n4 4 16\ndirect\n0.533438 0.914488 0.335222 Ag\n0.033438 0.085512 0.164778 Ag\n0.966562 0.914488 0.835222 Ag\n0.466562 0.085512 0.664778 Ag\n0.686245 0.404217 0.840339 Br\n0.186245 0.595783 0.659661 Br\n0.813755 0.404217 0.340339 Br\n0.313755 0.595783 0.159661 Br\n0.776233 0.727632 0.282766 O\n0.621807 0.436305 0.657012 O\n0.849374 0.211316 0.905409 O\n0.055195 0.755881 0.497614 O\n0.555195 0.244119 0.002386 O\n0.349374 0.788684 0.594591 O\n0.121807 0.563695 0.842988 O\n0.723767 0.727632 0.782766 O\n0.276233 0.272368 0.217234 O\n0.878193 0.436305 0.157012 O\n0.650626 0.211316 0.405409 O\n0.444805 0.755881 0.997614 O\n0.944805 0.244119 0.502386 O\n0.150626 0.788684 0.094591 O\n0.378193 0.563695 0.342988 O\n0.223767 0.272368 0.717234 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ag-Br-O",
"density": 4.455437927716362,
"density_atomic": 0.0639423974378729,
"volume": 375.33781906314425,
"volume_molar": 9.418071578956942,
"formula_full": "Ag4 Br4 O16",
"formula_reduced": "AgBrO4",
"formula_anonymous": "ABC4",
"energy": -101.82722616,
"energy_per_atom": -4.2428010899999995,
"energy_above_hull": null,
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"band_gap": 0.6979,
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"updated_at": "2021-11-28T01:34:40.113000Z",
"spacegroup": 14
},
{
"id": "mp-756342",
"created_at": "2022-09-04T14:46:02.110553Z",
"structure_string": "Ag2 Br2 O8\n1.0\n-2.590699 2.590699 6.548981\n2.590699 -2.590699 6.548981\n2.590699 2.590699 -6.548981\nAg Br O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.500000 0.500000 0.000000 Br\n0.250000 0.750000 0.500000 Br\n0.661871 0.298645 0.101908 O\n0.553263 0.690037 0.601908 O\n0.309963 0.911871 0.863226 O\n0.701355 0.803263 0.363226 O\n0.440037 0.338129 0.636774 O\n0.048645 0.446737 0.136774 O\n0.088129 0.951355 0.398092 O\n0.196737 0.559963 0.898092 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Br",
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],
"chemical_system": "Ag-Br-O",
"density": 4.755707016479074,
"density_atomic": 0.06825172139737293,
"volume": 175.81974130929234,
"volume_molar": 8.82342692126121,
"formula_full": "Ag2 Br2 O8",
"formula_reduced": "AgBrO4",
"formula_anonymous": "ABC4",
"energy": -50.72712919,
"energy_per_atom": -4.227260765833333,
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"energy_uncorrected": -45.23112919,
"band_gap": 0.8743000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.391000Z",
"spacegroup": 88
},
{
"id": "mp-997047",
"created_at": "2022-09-04T14:41:13.685195Z",
"structure_string": "Ag2 Br2 O4\n1.0\n3.596241 0.000000 0.000000\n0.000000 4.215010 0.000000\n0.000000 1.087749 10.994881\nAg Br O\n2 2 4\ndirect\n0.750000 0.852496 0.905771 Ag\n0.250000 0.147504 0.094229 Ag\n0.750000 0.635479 0.159895 Br\n0.250000 0.364521 0.840105 Br\n0.750000 0.197778 0.525654 O\n0.250000 0.071621 0.419829 O\n0.750000 0.928379 0.580171 O\n0.250000 0.802222 0.474346 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ag-Br-O",
"density": 4.379369070653832,
"density_atomic": 0.04800119577666165,
"volume": 166.66251476780144,
"volume_molar": 12.545814041840986,
"formula_full": "Ag2 Br2 O4",
"formula_reduced": "AgBrO2",
"formula_anonymous": "ABC2",
"energy": -30.37998704,
"energy_per_atom": -3.79749838,
"energy_above_hull": null,
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"energy_uncorrected": -29.73598704,
"band_gap": 0.0,
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"total_magnetization": 5.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.149000Z",
"spacegroup": 11
},
{
"id": "mp-755991",
"created_at": "2022-09-04T14:42:24.515109Z",
"structure_string": "Ag4 Br4 O16\n1.0\n5.927829 0.000000 0.000000\n0.000000 7.394393 0.000000\n0.000000 0.000000 8.460767\nAg Br O\n4 4 16\ndirect\n0.250000 0.668495 0.690282 Ag\n0.250000 0.831505 0.190282 Ag\n0.750000 0.168495 0.809718 Ag\n0.750000 0.331505 0.309718 Ag\n0.250000 0.172748 0.525604 Br\n0.250000 0.327252 0.025604 Br\n0.750000 0.672748 0.974396 Br\n0.750000 0.827252 0.474396 Br\n0.487990 0.297248 0.553916 O\n0.487990 0.202752 0.053916 O\n0.250000 0.104397 0.338334 O\n0.250000 0.395603 0.838334 O\n0.250000 0.500509 0.149894 O\n0.250000 0.999491 0.649894 O\n0.012010 0.297248 0.553916 O\n0.012010 0.202752 0.053916 O\n0.987990 0.797248 0.946084 O\n0.987990 0.702752 0.446084 O\n0.750000 0.000509 0.350106 O\n0.750000 0.499491 0.850106 O\n0.750000 0.604397 0.161666 O\n0.750000 0.895603 0.661666 O\n0.512010 0.797248 0.946084 O\n0.512010 0.702752 0.446084 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ag-Br-O",
"density": 4.509254968757519,
"density_atomic": 0.0647147548768077,
"volume": 370.8582385220632,
"volume_molar": 9.305668809939661,
"formula_full": "Ag4 Br4 O16",
"formula_reduced": "AgBrO4",
"formula_anonymous": "ABC4",
"energy": -100.92358125,
"energy_per_atom": -4.20514921875,
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"updated_at": "2021-11-28T01:35:49.018000Z",
"spacegroup": 62
},
{
"id": "mp-1178562",
"created_at": "2022-09-04T14:44:07.782555Z",
"structure_string": "Ag1 Br1 O3\n1.0\n3.411420 -2.880511 0.000000\n3.411420 2.880511 0.000000\n0.979194 0.000000 4.356181\nAg Br O\n1 1 3\ndirect\n0.944098 0.944098 0.944098 Ag\n0.493582 0.493582 0.493582 Br\n0.570674 0.105738 0.570674 O\n0.105738 0.570674 0.570674 O\n0.570674 0.570674 0.105738 O\n",
"nsites": 5,
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],
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"density": 4.572963514409799,
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"volume": 85.61318250500794,
"volume_molar": 10.311492719134543,
"formula_full": "Ag1 Br1 O3",
"formula_reduced": "AgBrO3",
"formula_anonymous": "ABC3",
"energy": -20.74894621,
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"updated_at": "2021-11-28T01:36:36.701000Z",
"spacegroup": 160
},
{
"id": "mp-997048",
"created_at": "2022-09-04T14:43:12.265881Z",
"structure_string": "Ag2 Br2 O4\n1.0\n10.759145 2.507600 0.000000\n-10.759145 2.507600 0.000000\n0.000000 0.089466 3.617378\nAg Br O\n2 2 4\ndirect\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.342460 0.657540 0.750000 Br\n0.657540 0.342460 0.250000 Br\n0.091990 0.153750 0.245750 O\n0.908010 0.846250 0.754250 O\n0.846250 0.908010 0.254250 O\n0.153750 0.091990 0.745750 O\n",
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"volume": 195.19105450426153,
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"formula_full": "Ag2 Br2 O4",
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"updated_at": "2021-11-28T01:36:08.504000Z",
"spacegroup": 15
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{
"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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"density_atomic": 0.03463544445388324,
"volume": 230.97725830115803,
"volume_molar": 17.387219523105653,
"formula_full": "Ag2 Pb2 Br2 O2",
"formula_reduced": "AgPbBrO",
"formula_anonymous": "ABCD",
"energy": -34.33912115,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:44.800000Z",
"spacegroup": 129
},
{
"id": "mp-1229084",
"created_at": "2022-09-04T14:48:12.945142Z",
"structure_string": "Ag1 W2 Br6 O2\n1.0\n1.934653 7.246986 0.000000\n-1.934653 7.246986 0.000000\n0.000000 4.150002 10.762952\nAg W Br O\n1 2 6 2\ndirect\n0.257371 0.257371 0.472561 Ag\n0.087973 0.087973 0.823431 W\n0.915809 0.915809 0.173070 W\n0.275598 0.275598 0.710763 Br\n0.726427 0.726427 0.296516 Br\n0.110732 0.110732 0.043065 Br\n0.891965 0.891965 0.954531 Br\n0.052929 0.052929 0.622147 Br\n0.944955 0.944955 0.376970 Br\n0.585534 0.585534 0.827648 O\n0.416109 0.416109 0.166999 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
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"W",
"Br",
"O"
],
"chemical_system": "Ag-Br-O-W",
"density": 5.430397077960874,
"density_atomic": 0.03644775495655075,
"volume": 301.8018534505915,
"volume_molar": 16.52266584643958,
"formula_full": "Ag1 W2 Br6 O2",
"formula_reduced": "AgW2(Br3O)2",
"formula_anonymous": "AB2C2D6",
"energy": -60.53244002,
"energy_per_atom": -5.502949092727273,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:31.625000Z",
"spacegroup": 8
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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,
"nelements": 3,
"elements": [
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"Pb",
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],
"chemical_system": "Ag-Br-Pb",
"density": 6.2768376263155226,
"density_atomic": 0.03280580048770356,
"volume": 487.71862786878813,
"volume_molar": 18.35693892687438,
"formula_full": "Ag2 Pb4 Br10",
"formula_reduced": "AgPb2Br5",
"formula_anonymous": "AB2C5",
"energy": -54.49143912,
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"updated_at": "2021-11-28T01:38:11.659000Z",
"spacegroup": 15
},
{
"id": "mp-1110818",
"created_at": "2022-09-04T14:46:23.865007Z",
"structure_string": "Rb2 Pr1 Ag1 Br6\n1.0\n0.000000 5.767839 5.767839\n5.767839 0.000000 5.767839\n5.767839 5.767839 0.000000\nRb Pr Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.751368 0.248632 0.248632 Br\n0.248632 0.248632 0.751368 Br\n0.248632 0.751368 0.751368 Br\n0.248632 0.751368 0.248632 Br\n0.751368 0.248632 0.751368 Br\n0.751368 0.751368 0.248632 Br\n",
"nsites": 10,
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"elements": [
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"Pr",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Pr-Rb",
"density": 3.8904947616341086,
"density_atomic": 0.026057372210938682,
"volume": 383.7685519110817,
"volume_molar": 23.111082388699007,
"formula_full": "Rb2 Pr1 Ag1 Br6",
"formula_reduced": "Rb2PrAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -37.9021585,
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"energy_uncorrected": -34.6981585,
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"updated_at": "2021-11-28T01:37:29.406000Z",
"spacegroup": 225
}
]
}