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{
"id": "mp-1095789",
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"structure_string": "Sc2 Zn1 In1\n1.0\n-5.782737 6.157690 8.590340\n5.782737 -6.157690 8.590340\n5.782737 6.157690 -8.590340\nSc Zn In\n2 1 1\ndirect\n0.000000 0.247533 0.247533 Sc\n0.000000 0.752467 0.752467 Sc\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 In\n",
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{
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"structure_string": "Mg16 Al12 Br1\n1.0\n7.288313 5.334828 0.000000\n-7.288313 5.334828 0.000000\n0.000000 4.861611 7.670741\nMg Al Br\n16 12 1\ndirect\n0.998417 0.998417 0.342558 Mg\n0.334856 0.334856 0.679948 Mg\n0.310874 0.310874 0.292658 Mg\n0.002271 0.002271 0.997283 Mg\n0.394796 0.668988 0.006628 Mg\n0.293708 0.598580 0.399877 Mg\n0.692006 0.005952 0.592836 Mg\n0.652180 0.006053 0.987714 Mg\n0.323398 0.714958 0.677396 Mg\n0.997564 0.403405 0.318989 Mg\n0.403405 0.997564 0.318989 Mg\n0.714958 0.323398 0.677396 Mg\n0.006053 0.652180 0.987714 Mg\n0.005952 0.692006 0.592836 Mg\n0.598580 0.293708 0.399877 Mg\n0.668988 0.394796 0.006628 Mg\n0.638868 0.638868 0.159055 Al\n0.841187 0.841187 0.810843 Al\n0.157488 0.346229 0.023509 Al\n0.641103 0.831317 0.344152 Al\n0.007672 0.195557 0.631546 Al\n0.807795 0.181491 0.185379 Al\n0.995591 0.376779 0.816137 Al\n0.376779 0.995591 0.816137 Al\n0.181491 0.807795 0.185379 Al\n0.195557 0.007672 0.631546 Al\n0.831317 0.641103 0.344152 Al\n0.346229 0.157488 0.023509 Al\n0.580919 0.580919 0.749330 Br\n",
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"formula_full": "Mg16 Al12 Br1",
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"spacegroup": 8
},
{
"id": "mp-1247553",
"created_at": "2022-09-04T14:46:55.086511Z",
"structure_string": "Sr2 Fe10 N8\n1.0\n8.881777 0.000000 0.000000\n0.000000 5.774657 0.000000\n0.000000 0.000000 4.404751\nSr Fe N\n2 10 8\ndirect\n0.750000 0.250000 0.688460 Sr\n0.250000 0.750000 0.311540 Sr\n0.555821 0.504883 0.254282 Fe\n0.944179 0.504883 0.254282 Fe\n0.555821 0.995117 0.254282 Fe\n0.944179 0.995117 0.254282 Fe\n0.444179 0.495117 0.745718 Fe\n0.055821 0.495117 0.745718 Fe\n0.444179 0.004883 0.745718 Fe\n0.055821 0.004883 0.745718 Fe\n0.750000 0.750000 0.888447 Fe\n0.250000 0.250000 0.111553 Fe\n0.750000 0.987885 0.156980 N\n0.750000 0.512115 0.156980 N\n0.250000 0.012115 0.843020 N\n0.250000 0.487885 0.843020 N\n0.545565 0.750000 0.552586 N\n0.954435 0.750000 0.552586 N\n0.454435 0.250000 0.447414 N\n0.045565 0.250000 0.447414 N\n",
"nsites": 20,
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"elements": [
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"density": 6.216420678734103,
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"volume": 225.9162242560634,
"volume_molar": 6.8024965121887,
"formula_full": "Sr2 Fe10 N8",
"formula_reduced": "SrFe5N4",
"formula_anonymous": "AB4C5",
"energy": -156.76807946,
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"spacegroup": 59
},
{
"id": "mp-1208859",
"created_at": "2022-09-04T14:47:01.980222Z",
"structure_string": "Sr2 Dy1 Cu2 Bi2 O8\n1.0\n-1.896469 1.896469 15.290075\n1.896469 -1.896469 15.290075\n1.896469 1.896469 -15.290075\nSr Dy Cu Bi O\n2 1 2 2 8\ndirect\n0.113589 0.113589 0.000000 Sr\n0.886411 0.886411 0.000000 Sr\n0.000000 0.000000 0.000000 Dy\n0.447791 0.447791 0.000000 Cu\n0.552209 0.552209 0.000000 Cu\n0.297009 0.297009 0.000000 Bi\n0.702991 0.702991 0.000000 Bi\n0.548548 0.048548 0.500000 O\n0.451452 0.951452 0.500000 O\n0.048548 0.548548 0.500000 O\n0.951452 0.451452 0.500000 O\n0.200666 0.200666 0.000000 O\n0.799334 0.799334 0.000000 O\n0.366286 0.366286 0.000000 O\n0.633714 0.633714 0.000000 O\n",
"nsites": 15,
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"elements": [
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"chemical_system": "Bi-Cu-Dy-O-Sr",
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"density_atomic": 0.06819148622477586,
"volume": 219.96880887089515,
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"formula_full": "Sr2 Dy1 Cu2 Bi2 O8",
"formula_reduced": "Sr2DyCu2(BiO4)2",
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"energy": -95.96623226,
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"spacegroup": 139
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{
"id": "mp-769152",
"created_at": "2022-09-04T14:46:59.322591Z",
"structure_string": "Sc2 Cl6 O24\n1.0\n8.252536 -4.024247 0.000000\n8.252536 4.024247 0.000000\n6.290162 0.000000 6.688256\nSc Cl O\n2 6 24\ndirect\n0.942702 0.942702 0.942702 Sc\n0.442702 0.442702 0.442702 Sc\n0.035543 0.308267 0.655640 Cl\n0.155640 0.808267 0.535543 Cl\n0.535543 0.155640 0.808267 Cl\n0.308267 0.655640 0.035543 Cl\n0.655640 0.035543 0.308267 Cl\n0.808267 0.535543 0.155640 Cl\n0.240505 0.875774 0.922431 O\n0.113763 0.796665 0.724344 O\n0.423053 0.051367 0.003044 O\n0.083872 0.151934 0.608586 O\n0.108586 0.651934 0.583872 O\n0.503044 0.551367 0.923053 O\n0.224344 0.296665 0.613763 O\n0.051367 0.003044 0.423053 O\n0.422431 0.375774 0.740505 O\n0.724344 0.113763 0.796665 O\n0.583872 0.108586 0.651934 O\n0.375774 0.740505 0.422431 O\n0.551367 0.923053 0.503044 O\n0.922431 0.240505 0.875774 O\n0.151934 0.608586 0.083872 O\n0.296665 0.613763 0.224344 O\n0.613763 0.224344 0.296665 O\n0.923053 0.503044 0.551367 O\n0.740505 0.422431 0.375774 O\n0.608586 0.083872 0.151934 O\n0.651934 0.583872 0.108586 O\n0.875774 0.922431 0.240505 O\n0.796665 0.724344 0.113763 O\n0.003044 0.423053 0.051367 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 2.566538081605384,
"density_atomic": 0.07203358646912901,
"volume": 444.2372172280224,
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"formula_full": "Sc2 Cl6 O24",
"formula_reduced": "Sc(ClO4)3",
"formula_anonymous": "AB3C12",
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{
"id": "mp-780206",
"created_at": "2022-09-04T14:47:04.817415Z",
"structure_string": "Li8 Fe8 P8 H16 O40\n1.0\n5.087471 0.000000 0.000000\n0.000000 10.305617 0.000000\n0.000000 0.000000 16.896288\nLi Fe P H O\n8 8 8 16 40\ndirect\n0.470668 0.175585 0.495932 Li\n0.529332 0.175585 0.995932 Li\n0.911725 0.395695 0.247294 Li\n0.088275 0.395695 0.747294 Li\n0.470668 0.675585 0.004068 Li\n0.529332 0.675585 0.504068 Li\n0.088275 0.895695 0.752706 Li\n0.911725 0.895695 0.252706 Li\n0.457358 0.147054 0.688950 Fe\n0.542642 0.147054 0.188950 Fe\n0.113856 0.421511 0.942201 Fe\n0.886144 0.421511 0.442201 Fe\n0.542642 0.647054 0.311050 Fe\n0.457358 0.647054 0.811050 Fe\n0.113856 0.921511 0.557799 Fe\n0.886144 0.921511 0.057799 Fe\n0.014784 0.227606 0.091829 P\n0.985216 0.227606 0.591829 P\n0.410641 0.345028 0.340983 P\n0.589359 0.345028 0.840983 P\n0.014784 0.727606 0.408171 P\n0.985216 0.727606 0.908171 P\n0.589359 0.845028 0.659017 P\n0.410641 0.845028 0.159017 P\n0.091591 0.003124 0.371611 H\n0.908409 0.003124 0.871611 H\n0.636086 0.052057 0.380610 H\n0.363914 0.052057 0.880610 H\n0.134439 0.110719 0.307962 H\n0.865561 0.110719 0.807962 H\n0.623949 0.448598 0.053419 H\n0.376051 0.448598 0.553419 H\n0.091591 0.503124 0.128389 H\n0.908409 0.503124 0.628389 H\n0.363914 0.552057 0.619390 H\n0.636086 0.552057 0.119390 H\n0.865561 0.610719 0.692038 H\n0.134439 0.610719 0.192038 H\n0.623949 0.948598 0.446581 H\n0.376051 0.948598 0.946581 H\n0.529377 0.024908 0.426194 O\n0.470623 0.024908 0.926194 O\n0.013204 0.039623 0.323443 O\n0.986796 0.039623 0.823443 O\n0.860318 0.117795 0.047966 O\n0.139682 0.117795 0.547966 O\n0.312242 0.194117 0.094438 O\n0.687758 0.194117 0.594438 O\n0.578471 0.216679 0.794269 O\n0.421529 0.216679 0.294269 O\n0.897713 0.241518 0.176640 O\n0.102287 0.241518 0.676640 O\n0.465831 0.326034 0.924969 O\n0.534169 0.326034 0.424969 O\n0.969915 0.356096 0.046293 O\n0.030085 0.356096 0.546293 O\n0.120374 0.389334 0.347094 O\n0.879626 0.389334 0.847094 O\n0.575459 0.451330 0.297311 O\n0.424541 0.451330 0.797311 O\n0.470623 0.524908 0.573806 O\n0.529377 0.524908 0.073806 O\n0.986796 0.539623 0.676557 O\n0.013204 0.539623 0.176557 O\n0.139682 0.617795 0.952034 O\n0.860318 0.617795 0.452034 O\n0.687758 0.694117 0.905562 O\n0.312242 0.694117 0.405562 O\n0.421529 0.716679 0.205731 O\n0.578471 0.716679 0.705731 O\n0.102287 0.741518 0.823360 O\n0.897713 0.741518 0.323360 O\n0.465831 0.826034 0.575031 O\n0.534169 0.826034 0.075031 O\n0.969915 0.856096 0.453707 O\n0.030085 0.856096 0.953707 O\n0.879626 0.889334 0.652906 O\n0.120374 0.889334 0.152906 O\n0.424541 0.951330 0.702689 O\n0.575459 0.951330 0.202689 O\n",
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"formula_full": "Li8 Fe8 P8 H16 O40",
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{
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"structure_string": "Pr1 B2 Rh2 C1\n1.0\n-1.946285 1.946285 5.139773\n1.946285 -1.946285 5.139773\n1.946285 1.946285 -5.139773\nPr B Rh C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.646044 0.646044 0.000000 B\n0.353956 0.353956 0.000000 B\n0.250000 0.750000 0.500000 Rh\n0.750000 0.250000 0.500000 Rh\n0.500000 0.500000 0.000000 C\n",
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{
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{
"id": "mp-1046701",
"created_at": "2022-09-04T14:46:55.756290Z",
"structure_string": "V2 Zn2 P2 O10\n1.0\n4.102554 3.618901 0.000000\n-4.102554 3.618901 0.000000\n0.000000 3.281829 6.418359\nV Zn P O\n2 2 2 10\ndirect\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.180625 0.819375 0.250000 Zn\n0.819375 0.180625 0.750000 Zn\n0.849569 0.150431 0.250000 P\n0.150431 0.849569 0.750000 P\n0.699596 0.208410 0.096915 O\n0.791590 0.300404 0.403085 O\n0.300404 0.791590 0.903085 O\n0.208410 0.699596 0.596915 O\n0.202569 0.157380 0.632142 O\n0.842620 0.797431 0.867858 O\n0.797431 0.842620 0.367858 O\n0.157380 0.202569 0.132142 O\n0.589545 0.410455 0.750000 O\n0.410455 0.589545 0.250000 O\n",
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{
"id": "mp-1068340",
"created_at": "2022-09-04T14:47:00.820003Z",
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