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{
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"results": [
{
"id": "oqmd-1558091",
"created_at": "2022-09-04T15:55:42.520679Z",
"updated_at": "2022-09-04T15:55:42.520702Z",
"structure_string": "Nd2 Ho4 Se2 S2 N2 O2\n1.0\n7.829235 -1.931895 0.000000\n7.829235 1.931895 0.000000\n-1.651286 0.000000 9.581909\nHo N Nd O S Se\n4 2 2 2 2 2\ndirect\n0.051608 0.051608 0.266301 Ho\n0.810497 0.810497 0.340253 Ho\n0.189503 0.189503 0.659747 Ho\n0.948392 0.948392 0.733699 Ho\n0.908284 0.908284 0.209069 N\n0.091716 0.091716 0.790931 N\n0.389855 0.389855 0.059423 Nd\n0.610145 0.610145 0.940577 Nd\n0.539814 0.539814 0.145100 O\n0.460186 0.460186 0.854900 O\n0.635140 0.635140 0.466321 S\n0.364860 0.364860 0.533679 S\n0.216213 0.216213 0.161365 Se\n0.783787 0.783787 0.838635 Se\n",
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"volume": 289.8577288907173,
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},
{
"id": "oqmd-1558253",
"created_at": "2022-09-04T15:55:43.108192Z",
"updated_at": "2022-09-04T15:55:43.108209Z",
"structure_string": "Nd2 Dy4 Se2 S2 N2 O2\n1.0\n7.636483 -1.958457 0.000000\n7.636483 1.958457 0.000000\n-1.563624 0.000000 9.736199\nDy N Nd O S Se\n4 2 2 2 2 2\ndirect\n0.950303 0.950303 0.249557 Dy\n0.610364 0.610364 0.448626 Dy\n0.389636 0.389636 0.551374 Dy\n0.049697 0.049697 0.750443 Dy\n0.095578 0.095578 0.319498 N\n0.904422 0.904422 0.680502 N\n0.197978 0.197978 0.178343 Nd\n0.802022 0.802022 0.821657 Nd\n0.461203 0.461203 0.365047 O\n0.538797 0.538797 0.634953 O\n0.787019 0.787019 0.355013 S\n0.212981 0.212981 0.644987 S\n0.375278 0.375278 0.034322 Se\n0.624722 0.624722 0.965678 Se\n",
"nsites": 14,
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],
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"density_atomic": 0.04807299369428829,
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"volume_molar": 12.527076633289662,
"formula_full": "Nd2 Dy4 Se2 S2 N2 O2",
"formula_reduced": "NdDy2SeSNO",
"formula_anonymous": "ABCDEF2",
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"spacegroup": 12
},
{
"id": "oqmd-1558191",
"created_at": "2022-09-04T15:55:42.968038Z",
"updated_at": "2022-09-04T15:55:42.968054Z",
"structure_string": "Tb2 Nd2 Sm2 Se4 N2 O2\n1.0\n7.879946 -1.997366 0.000000\n7.879946 1.997366 0.000000\n-1.253283 0.000000 9.835293\nN Nd O Se Sm Tb\n2 2 2 4 2 2\ndirect\n0.902914 0.902914 0.181659 N\n0.097086 0.097086 0.818341 N\n0.802057 0.802057 0.324383 Nd\n0.197943 0.197943 0.675617 Nd\n0.535569 0.535569 0.136215 O\n0.464431 0.464431 0.863785 O\n0.211857 0.211857 0.143564 Se\n0.625787 0.625787 0.472551 Se\n0.374213 0.374213 0.527449 Se\n0.788143 0.788143 0.856436 Se\n0.045122 0.045122 0.258635 Sm\n0.954878 0.954878 0.741365 Sm\n0.393068 0.393068 0.053520 Tb\n0.606932 0.606932 0.946480 Tb\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "N-Nd-O-Se-Sm-Tb",
"density": 6.880912673109934,
"density_atomic": 0.045219925596064914,
"volume": 309.59803262520836,
"volume_molar": 13.317449510629123,
"formula_full": "Tb2 Nd2 Sm2 Se4 N2 O2",
"formula_reduced": "TbNdSmSe2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.23094372762699,
"spacegroup": 12
},
{
"id": "oqmd-1558698",
"created_at": "2022-09-04T15:55:42.967307Z",
"updated_at": "2022-09-04T15:55:42.967331Z",
"structure_string": "Tb2 Gd2 Y2 Se4 N2 O2\n1.0\n7.778836 -1.959151 0.000000\n7.778836 1.959151 0.000000\n-1.215314 0.000000 9.633733\nGd N O Se Tb Y\n2 2 2 4 2 2\ndirect\n0.955413 0.955413 0.238646 Gd\n0.044587 0.044587 0.761354 Gd\n0.097900 0.097900 0.312880 N\n0.902100 0.902100 0.687120 N\n0.463749 0.463749 0.361260 O\n0.536251 0.536251 0.638740 O\n0.371377 0.371377 0.025443 Se\n0.787174 0.787174 0.350789 Se\n0.212826 0.212826 0.649211 Se\n0.628623 0.628623 0.974557 Se\n0.197500 0.197500 0.174602 Tb\n0.802500 0.802500 0.825398 Tb\n0.608330 0.608330 0.444743 Y\n0.391670 0.391670 0.555257 Y\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Gd-N-O-Se-Tb-Y",
"density": 6.7070571334475915,
"density_atomic": 0.04767831611829938,
"volume": 293.63453116219995,
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"formula_full": "Tb2 Gd2 Y2 Se4 N2 O2",
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},
{
"id": "oqmd-1558615",
"created_at": "2022-09-04T15:55:42.756051Z",
"updated_at": "2022-09-04T15:55:42.756075Z",
"structure_string": "Tb2 Dy2 Y2 Se4 N2 O2\n1.0\n7.749706 -1.953185 0.000000\n7.749706 1.953185 0.000000\n-1.298167 0.000000 9.623547\nDy N O Se Tb Y\n2 2 2 4 2 2\ndirect\n0.392583 0.392583 0.055849 Dy\n0.607417 0.607417 0.944151 Dy\n0.903671 0.903671 0.188232 N\n0.096329 0.096329 0.811768 N\n0.536853 0.536853 0.137811 O\n0.463147 0.463147 0.862189 O\n0.213215 0.213215 0.148449 Se\n0.627930 0.627930 0.471589 Se\n0.372070 0.372070 0.528411 Se\n0.786785 0.786785 0.851551 Se\n0.803925 0.803925 0.325636 Tb\n0.196075 0.196075 0.674364 Tb\n0.046158 0.046158 0.259107 Y\n0.953842 0.953842 0.740893 Y\n",
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"elements": [
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],
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"density": 6.819826483070947,
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"formula_full": "Tb2 Dy2 Y2 Se4 N2 O2",
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"formula_anonymous": "ABCDEF2",
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"spacegroup": 12
},
{
"id": "oqmd-1557336",
"created_at": "2022-09-04T15:55:47.568446Z",
"updated_at": "2022-09-04T15:55:47.568471Z",
"structure_string": "Y2 Ho4 Se2 S2 N2 O2\n1.0\n7.708830 -1.913783 0.000000\n7.708830 1.913783 0.000000\n-1.536271 0.000000 9.426955\nHo N O S Se Y\n4 2 2 2 2 2\ndirect\n0.191493 0.191493 0.164795 Ho\n0.947925 0.947925 0.235381 Ho\n0.052075 0.052075 0.764619 Ho\n0.808507 0.808507 0.835205 Ho\n0.092384 0.092384 0.299587 N\n0.907616 0.907616 0.700413 N\n0.459496 0.459496 0.359511 O\n0.540504 0.540504 0.640489 O\n0.366174 0.366174 0.031537 S\n0.633826 0.633826 0.968463 S\n0.784249 0.784249 0.348161 Se\n0.215751 0.215751 0.651839 Se\n0.607367 0.607367 0.439983 Y\n0.392633 0.392633 0.560017 Y\n",
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"volume": 278.1522584420397,
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"formula_full": "Y2 Ho4 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1558602",
"created_at": "2022-09-04T15:55:42.738650Z",
"updated_at": "2022-09-04T15:55:42.738679Z",
"structure_string": "Nd2 Dy2 Y2 Se4 N2 O2\n1.0\n7.811712 -1.972565 0.000000\n7.811712 1.972565 0.000000\n-1.489672 0.000000 9.800418\nDy N Nd O Se Y\n2 2 2 2 4 2\ndirect\n0.394344 0.394344 0.055953 Dy\n0.605656 0.605656 0.944047 Dy\n0.907500 0.907500 0.185278 N\n0.092500 0.092500 0.814722 N\n0.807562 0.807562 0.327886 Nd\n0.192438 0.192438 0.672114 Nd\n0.538721 0.538721 0.133850 O\n0.461279 0.461279 0.866150 O\n0.214615 0.214615 0.143295 Se\n0.625505 0.625505 0.461726 Se\n0.374495 0.374495 0.538274 Se\n0.785385 0.785385 0.856705 Se\n0.050021 0.050021 0.251466 Y\n0.949979 0.949979 0.748534 Y\n",
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"formula_full": "Nd2 Dy2 Y2 Se4 N2 O2",
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},
{
"id": "oqmd-1558218",
"created_at": "2022-09-04T15:55:42.740132Z",
"updated_at": "2022-09-04T15:55:42.740155Z",
"structure_string": "Nd4 Dy2 Se2 S2 N2 O2\n1.0\n7.736610 -1.981640 0.000000\n7.736610 1.981640 0.000000\n-1.688544 0.000000 9.886115\nDy N Nd O S Se\n2 2 4 2 2 2\ndirect\n0.049595 0.049595 0.252706 Dy\n0.950405 0.950405 0.747294 Dy\n0.904809 0.904809 0.189860 N\n0.095191 0.095191 0.810140 N\n0.386135 0.386135 0.050986 Nd\n0.803967 0.803967 0.327975 Nd\n0.196033 0.196033 0.672025 Nd\n0.613865 0.613865 0.949014 Nd\n0.538925 0.538925 0.140094 O\n0.461075 0.461075 0.859906 O\n0.213731 0.213731 0.154396 S\n0.786269 0.786269 0.845604 S\n0.625701 0.625701 0.462874 Se\n0.374299 0.374299 0.537126 Se\n",
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"spacegroup": 12
},
{
"id": "oqmd-1558404",
"created_at": "2022-09-04T15:55:42.900945Z",
"updated_at": "2022-09-04T15:55:42.900975Z",
"structure_string": "Tb4 Gd2 Se2 S2 N2 O2\n1.0\n7.774960 -1.937447 0.000000\n7.774960 1.937447 0.000000\n-1.425149 0.000000 9.503482\nGd N O S Se Tb\n2 2 2 2 2 4\ndirect\n0.049659 0.049659 0.267313 Gd\n0.950341 0.950341 0.732687 Gd\n0.904911 0.904911 0.196220 N\n0.095089 0.095089 0.803780 N\n0.537993 0.537993 0.140500 O\n0.462007 0.462007 0.859500 O\n0.633105 0.633105 0.472101 S\n0.366895 0.366895 0.527899 S\n0.214330 0.214330 0.150656 Se\n0.785670 0.785670 0.849344 Se\n0.392409 0.392409 0.058059 Tb\n0.805700 0.805700 0.333471 Tb\n0.194300 0.194300 0.666529 Tb\n0.607591 0.607591 0.941941 Tb\n",
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{
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"created_at": "2022-09-04T15:55:42.826378Z",
"updated_at": "2022-09-04T15:55:42.826405Z",
"structure_string": "Sm2 Y2 Ho2 Se4 N2 O2\n1.0\n7.776525 -1.961509 0.000000\n7.776525 1.961509 0.000000\n-1.355093 0.000000 9.689367\nHo N O Se Sm Y\n2 2 2 4 2 2\ndirect\n0.605896 0.605896 0.443955 Ho\n0.394104 0.394104 0.556045 Ho\n0.094360 0.094360 0.314974 N\n0.905640 0.905640 0.685026 N\n0.462308 0.462308 0.364275 O\n0.537692 0.537692 0.635725 O\n0.374032 0.374032 0.033015 Se\n0.786596 0.786596 0.355137 Se\n0.213404 0.213404 0.644863 Se\n0.625968 0.625968 0.966985 Se\n0.194993 0.194993 0.173861 Sm\n0.805007 0.805007 0.826139 Sm\n0.952343 0.952343 0.245150 Y\n0.047657 0.047657 0.754850 Y\n",
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"density_atomic": 0.04736164263794836,
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"formula_full": "Sm2 Y2 Ho2 Se4 N2 O2",
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},
{
"id": "oqmd-1558202",
"created_at": "2022-09-04T15:55:42.712876Z",
"updated_at": "2022-09-04T15:55:42.712904Z",
"structure_string": "Nd2 Ho4 Se2 S2 N2 O2\n1.0\n7.564503 -1.960175 0.000000\n7.564503 1.960175 0.000000\n-0.465781 0.000000 9.423992\nHo N Nd O S Se\n4 2 2 2 2 2\ndirect\n0.215500 0.215500 0.186676 Ho\n0.613712 0.613712 0.454797 Ho\n0.386288 0.386288 0.545203 Ho\n0.784500 0.784500 0.813324 Ho\n0.111692 0.111692 0.330153 N\n0.888308 0.888308 0.669847 N\n0.972092 0.972092 0.221952 Nd\n0.027908 0.027908 0.778048 Nd\n0.471705 0.471705 0.355621 O\n0.528295 0.528295 0.644379 O\n0.794696 0.794696 0.342980 S\n0.205304 0.205304 0.657020 S\n0.623111 0.623111 0.005036 Se\n0.376889 0.376889 0.994964 Se\n",
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"formula_full": "Nd2 Ho4 Se2 S2 N2 O2",
"formula_reduced": "NdHo2SeSNO",
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},
{
"id": "oqmd-1557496",
"created_at": "2022-09-04T15:55:48.859006Z",
"updated_at": "2022-09-04T15:55:48.859018Z",
"structure_string": "Gd2 Y2 Er2 S4 N2 O2\n1.0\n7.542359 -1.911466 0.000000\n7.542359 1.911466 0.000000\n-1.591954 0.000000 9.383538\nEr Gd N O S Y\n2 2 2 2 4 2\ndirect\n0.609802 0.609802 0.444984 Er\n0.390198 0.390198 0.555016 Er\n0.197266 0.197266 0.172550 Gd\n0.802734 0.802734 0.827450 Gd\n0.095041 0.095041 0.309149 N\n0.904959 0.904959 0.690851 N\n0.459771 0.459771 0.363101 O\n0.540229 0.540229 0.636899 O\n0.366971 0.366971 0.030400 S\n0.784956 0.784956 0.352365 S\n0.215044 0.215044 0.647635 S\n0.633029 0.633029 0.969600 S\n0.946925 0.946925 0.237880 Y\n0.053075 0.053075 0.762120 Y\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Er-Gd-N-O-S-Y",
"density": 6.230004321154414,
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"volume": 270.5642363370854,
"volume_molar": 11.638399398884538,
"formula_full": "Gd2 Y2 Er2 S4 N2 O2",
"formula_reduced": "GdYErS2NO",
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"spacegroup": 12
}
]
}