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"results": [
{
"id": "oqmd-1557742",
"created_at": "2022-09-04T15:55:39.768646Z",
"updated_at": "2022-09-04T15:55:39.768656Z",
"structure_string": "Nd2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.610804 -1.951901 0.000000\n7.610804 1.951901 0.000000\n-1.658744 0.000000 9.725913\nEr N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.051511 0.051511 0.248492 Er\n0.948489 0.948489 0.751508 Er\n0.906067 0.906067 0.183429 N\n0.093933 0.093933 0.816571 N\n0.803841 0.803841 0.324256 Nd\n0.196159 0.196159 0.675744 Nd\n0.540600 0.540600 0.135736 O\n0.459400 0.459400 0.864264 O\n0.214011 0.214011 0.144715 S\n0.785989 0.785989 0.855285 S\n0.624339 0.624339 0.461869 Se\n0.375661 0.375661 0.538131 Se\n0.388971 0.388971 0.051982 Y\n0.611029 0.611029 0.948018 Y\n",
"nsites": 14,
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"spacegroup": 12
},
{
"id": "oqmd-1557664",
"created_at": "2022-09-04T15:55:40.338430Z",
"updated_at": "2022-09-04T15:55:40.338454Z",
"structure_string": "Tb2 Nd2 Er2 Se2 S2 N2 O2\n1.0\n7.794851 -1.954256 0.000000\n7.794851 1.954256 0.000000\n-1.177423 0.000000 9.481692\nEr N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.605464 0.605464 0.442029 Er\n0.394536 0.394536 0.557971 Er\n0.097286 0.097286 0.311584 N\n0.902714 0.902714 0.688416 N\n0.951446 0.951446 0.227363 Nd\n0.048554 0.048554 0.772637 Nd\n0.463288 0.463288 0.362914 O\n0.536712 0.536712 0.637086 O\n0.364983 0.364983 0.019310 S\n0.635017 0.635017 0.980690 S\n0.785775 0.785775 0.353852 Se\n0.214225 0.214225 0.646148 Se\n0.197962 0.197962 0.172662 Tb\n0.802038 0.802038 0.827338 Tb\n",
"nsites": 14,
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"elements": [
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"formula_full": "Tb2 Nd2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557529",
"created_at": "2022-09-04T15:55:49.559351Z",
"updated_at": "2022-09-04T15:55:49.559376Z",
"structure_string": "Y2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.670158 -1.907344 0.000000\n7.670158 1.907344 0.000000\n-1.523135 0.000000 9.408911\nEr Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.393891 0.393891 0.059801 Er\n0.606109 0.606109 0.940199 Er\n0.052691 0.052691 0.263584 Ho\n0.947309 0.947309 0.736416 Ho\n0.908004 0.908004 0.196700 N\n0.091996 0.091996 0.803300 N\n0.540057 0.540057 0.138468 O\n0.459943 0.459943 0.861532 O\n0.633453 0.633453 0.467120 S\n0.366547 0.366547 0.532880 S\n0.215338 0.215338 0.148125 Se\n0.784662 0.784662 0.851875 Se\n0.807702 0.807702 0.333608 Y\n0.192298 0.192298 0.666392 Y\n",
"nsites": 14,
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"elements": [
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"S",
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"Y"
],
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"density": 6.781258204961423,
"density_atomic": 0.050854026121224825,
"volume": 275.2977702616323,
"volume_molar": 11.842013738783514,
"formula_full": "Y2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "YHoErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4670904683669925,
"spacegroup": 12
},
{
"id": "oqmd-1557605",
"created_at": "2022-09-04T15:55:50.261020Z",
"updated_at": "2022-09-04T15:55:50.261043Z",
"structure_string": "Tb2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.716727 -1.913086 0.000000\n7.716727 1.913086 0.000000\n-1.514309 0.000000 9.400700\nEr Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.192648 0.192648 0.165079 Er\n0.807352 0.807352 0.834921 Er\n0.948894 0.948894 0.233051 Ho\n0.051106 0.051106 0.766949 Ho\n0.093104 0.093104 0.298309 N\n0.906896 0.906896 0.701691 N\n0.460931 0.460931 0.358125 O\n0.539069 0.539069 0.641875 O\n0.364840 0.364840 0.030438 S\n0.635160 0.635160 0.969562 S\n0.784973 0.784973 0.347295 Se\n0.215027 0.215027 0.652705 Se\n0.607702 0.607702 0.440587 Tb\n0.392298 0.392298 0.559413 Tb\n",
"nsites": 14,
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"elements": [
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"density": 7.56377341655761,
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},
{
"id": "oqmd-38601",
"created_at": "2022-09-04T15:27:14.803552Z",
"updated_at": "2022-09-04T15:27:14.803581Z",
"structure_string": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26\n1.0\n14.616669 0.026974 0.002756\n-1.093518 7.039994 0.004812\n-0.463930 -0.071101 5.415385\nBa Ca Na O S Si Ti\n4 1 2 26 2 4 3\ndirect\n0.293974 0.295721 0.067394 Ba\n0.070445 0.540175 0.518817 Ba\n0.379778 0.833751 0.583588 Ba\n0.982817 0.002091 0.997861 Ba\n0.682199 0.143347 0.788378 Ca\n0.681580 0.423689 0.289936 Na\n0.682198 0.682698 0.791304 Na\n0.101035 0.688712 0.025807 O\n0.758671 0.949248 0.030199 O\n0.245374 0.917805 0.064752 O\n0.447518 0.848180 0.097791 O\n0.601063 0.675538 0.126933 O\n0.602663 0.112472 0.127804 O\n0.924538 0.302535 0.235345 O\n0.919461 0.676062 0.236765 O\n0.236132 0.617580 0.279143 O\n0.126656 0.210485 0.307837 O\n0.443395 0.160162 0.344876 O\n0.441518 0.534919 0.346252 O\n0.763950 0.162267 0.452142 O\n0.760769 0.724286 0.452339 O\n0.916706 0.987914 0.482665 O\n0.125161 0.915280 0.533770 O\n0.605525 0.903361 0.548259 O\n0.264411 0.156464 0.563099 O\n0.597718 0.389556 0.631716 O\n0.918736 0.676965 0.726318 O\n0.922764 0.301342 0.728105 O\n0.126911 0.212597 0.754088 O\n0.236834 0.622663 0.833745 O\n0.442024 0.535078 0.852868 O\n0.445024 0.159510 0.855191 O\n0.766801 0.435796 0.951074 O\n0.204878 0.716443 0.050779 S\n0.160548 0.119110 0.539189 S\n0.489707 0.643058 0.111295 Si\n0.491390 0.078585 0.113437 Si\n0.875231 0.194091 0.468200 Si\n0.871873 0.757474 0.469232 Si\n0.681701 0.907915 0.288923 Ti\n0.478400 0.358303 0.608366 Ti\n0.886020 0.477971 0.973607 Ti\n",
"nsites": 42,
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"elements": [
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"O",
"S",
"Si",
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],
"chemical_system": "Ba-Ca-Na-O-S-Si-Ti",
"density": 4.085403588271534,
"density_atomic": 0.07534661562400696,
"volume": 557.4238424933043,
"volume_molar": 7.992582958273209,
"formula_full": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26",
"formula_reduced": "Ba4Na2CaTi3Si4(SO13)2",
"formula_anonymous": "AB2C2D3E4F4G26",
"formation_energy": -2.9538654610461,
"spacegroup": 1
},
{
"id": "oqmd-1557552",
"created_at": "2022-09-04T15:55:49.628032Z",
"updated_at": "2022-09-04T15:55:49.628070Z",
"structure_string": "Tb2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.531134 -1.929035 0.000000\n7.531134 1.929035 0.000000\n-1.304058 0.000000 9.456158\nEr Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.797911 0.797911 0.317629 Er\n0.202089 0.202089 0.682371 Er\n0.388574 0.388574 0.052713 Ho\n0.611426 0.611426 0.947287 Ho\n0.900446 0.900446 0.184426 N\n0.099554 0.099554 0.815574 N\n0.537705 0.537705 0.138661 O\n0.462295 0.462295 0.861339 O\n0.213280 0.213280 0.151202 S\n0.786720 0.786720 0.848798 S\n0.630240 0.630240 0.479312 Se\n0.369760 0.369760 0.520688 Se\n0.046660 0.046660 0.261961 Tb\n0.953340 0.953340 0.738039 Tb\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.641016387963119,
"density_atomic": 0.05095453439098043,
"volume": 274.7547429749092,
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"formula_full": "Tb2 Ho2 Er2 Se2 S2 N2 O2",
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"formula_anonymous": "ABCDEFG",
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"spacegroup": 12
},
{
"id": "oqmd-1557421",
"created_at": "2022-09-04T15:55:49.698693Z",
"updated_at": "2022-09-04T15:55:49.698720Z",
"structure_string": "Gd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.715208 -1.924602 0.000000\n7.715208 1.924602 0.000000\n-1.409539 0.000000 9.429388\nDy Er Gd N O S Se\n2 2 2 2 2 2 2\ndirect\n0.805436 0.805436 0.331697 Dy\n0.194564 0.194564 0.668303 Dy\n0.393679 0.393679 0.058988 Er\n0.606321 0.606321 0.941012 Er\n0.050988 0.050988 0.266478 Gd\n0.949012 0.949012 0.733522 Gd\n0.905355 0.905355 0.194222 N\n0.094645 0.094645 0.805778 N\n0.538528 0.538528 0.137742 O\n0.461472 0.461472 0.862258 O\n0.635005 0.635005 0.471407 S\n0.364995 0.364995 0.528593 S\n0.214991 0.214991 0.147265 Se\n0.785009 0.785009 0.852735 Se\n",
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{
"id": "oqmd-1557673",
"created_at": "2022-09-04T15:55:39.853562Z",
"updated_at": "2022-09-04T15:55:39.853588Z",
"structure_string": "Dy2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.678480 -1.906463 0.000000\n7.678480 1.906463 0.000000\n-1.548824 0.000000 9.404289\nDy Er Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.808537 0.808537 0.334945 Dy\n0.191463 0.191463 0.665055 Dy\n0.052405 0.052405 0.263334 Er\n0.947595 0.947595 0.736666 Er\n0.393630 0.393630 0.059843 Ho\n0.606370 0.606370 0.940157 Ho\n0.908000 0.908000 0.198704 N\n0.092000 0.092000 0.801296 N\n0.539897 0.539897 0.139353 O\n0.460103 0.460103 0.860647 O\n0.632862 0.632862 0.466321 S\n0.367138 0.367138 0.533679 S\n0.215233 0.215233 0.149686 Se\n0.784767 0.784767 0.850314 Se\n",
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"formula_full": "Dy2 Ho2 Er2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1558121",
"created_at": "2022-09-04T15:55:39.396650Z",
"updated_at": "2022-09-04T15:55:39.396666Z",
"structure_string": "Tb2 Nd2 Ho2 Se2 S2 N2 O2\n1.0\n7.641112 -1.961051 0.000000\n7.641112 1.961051 0.000000\n-1.473355 0.000000 9.706875\nHo N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.609834 0.609834 0.449126 Ho\n0.390166 0.390166 0.550874 Ho\n0.096637 0.096637 0.321537 N\n0.903363 0.903363 0.678463 N\n0.199822 0.199822 0.180176 Nd\n0.800178 0.800178 0.819824 Nd\n0.462181 0.462181 0.365123 O\n0.537819 0.537819 0.634877 O\n0.787726 0.787726 0.356242 S\n0.212274 0.212274 0.643758 S\n0.375463 0.375463 0.031153 Se\n0.624537 0.624537 0.968847 Se\n0.951558 0.951558 0.247543 Tb\n0.048442 0.048442 0.752457 Tb\n",
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"elements": [
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],
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"formula_full": "Tb2 Nd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbNdHoSeSNO",
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"spacegroup": 12
},
{
"id": "oqmd-1557658",
"created_at": "2022-09-04T15:55:39.591619Z",
"updated_at": "2022-09-04T15:55:39.591638Z",
"structure_string": "Gd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.731086 -1.916608 0.000000\n7.731086 1.916608 0.000000\n-1.588505 0.000000 9.472710\nDy Er Gd N O S Se\n2 2 2 2 2 2 2\ndirect\n0.808919 0.808919 0.337340 Dy\n0.191081 0.191081 0.662660 Dy\n0.052065 0.052065 0.264228 Er\n0.947935 0.947935 0.735772 Er\n0.392095 0.392095 0.059644 Gd\n0.607905 0.607905 0.940356 Gd\n0.908076 0.908076 0.202692 N\n0.091924 0.091924 0.797308 N\n0.540030 0.540030 0.141429 O\n0.459970 0.459970 0.858571 O\n0.633171 0.633171 0.465556 S\n0.366829 0.366829 0.534444 S\n0.215292 0.215292 0.153556 Se\n0.784708 0.784708 0.846444 Se\n",
"nsites": 14,
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"elements": [
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"formula_full": "Gd2 Dy2 Er2 Se2 S2 N2 O2",
"formula_reduced": "GdDyErSeSNO",
"formula_anonymous": "ABCDEFG",
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"spacegroup": 12
},
{
"id": "oqmd-1557696",
"created_at": "2022-09-04T15:55:37.871019Z",
"updated_at": "2022-09-04T15:55:37.871044Z",
"structure_string": "Gd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.556201 -1.935614 0.000000\n7.556201 1.935614 0.000000\n-1.481505 0.000000 9.559146\nDy Er Gd N O S Se\n2 2 2 2 2 2 2\ndirect\n0.050045 0.050045 0.255306 Dy\n0.949955 0.949955 0.744694 Dy\n0.389616 0.389616 0.052523 Er\n0.610384 0.610384 0.947477 Er\n0.800950 0.800950 0.319114 Gd\n0.199050 0.199050 0.680886 Gd\n0.903473 0.903473 0.182703 N\n0.096527 0.096527 0.817297 N\n0.539441 0.539441 0.135706 O\n0.460559 0.460559 0.864294 O\n0.214365 0.214365 0.145813 S\n0.785635 0.785635 0.854187 S\n0.628117 0.628117 0.471979 Se\n0.371883 0.371883 0.528021 Se\n",
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"elements": [
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],
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"density": 7.459249265494441,
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"volume": 279.622006001496,
"volume_molar": 12.028021998104098,
"formula_full": "Gd2 Dy2 Er2 Se2 S2 N2 O2",
"formula_reduced": "GdDyErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.480061545628897,
"spacegroup": 12
},
{
"id": "oqmd-1558090",
"created_at": "2022-09-04T15:55:39.324463Z",
"updated_at": "2022-09-04T15:55:39.324480Z",
"structure_string": "Tb2 Nd2 Dy2 Se2 S2 N2 O2\n1.0\n7.808644 -1.960693 0.000000\n7.808644 1.960693 0.000000\n-1.182763 0.000000 9.515233\nDy N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.607102 0.607102 0.443697 Dy\n0.392898 0.392898 0.556303 Dy\n0.098672 0.098672 0.310872 N\n0.901328 0.901328 0.689128 N\n0.953275 0.953275 0.226797 Nd\n0.046725 0.046725 0.773203 Nd\n0.464213 0.464213 0.360901 O\n0.535787 0.535787 0.639099 O\n0.366574 0.366574 0.018629 S\n0.633426 0.633426 0.981371 S\n0.786489 0.786489 0.349563 Se\n0.213511 0.213511 0.650437 Se\n0.197681 0.197681 0.171137 Tb\n0.802319 0.802319 0.828863 Tb\n",
"nsites": 14,
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"elements": [
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"Nd",
"O",
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],
"chemical_system": "Dy-N-Nd-O-S-Se-Tb",
"density": 6.915400446071131,
"density_atomic": 0.04804999986184118,
"volume": 291.3631642092485,
"volume_molar": 12.533071336764918,
"formula_full": "Tb2 Nd2 Dy2 Se2 S2 N2 O2",
"formula_reduced": "TbNdDySeSNO",
"formula_anonymous": "ABCDEFG",
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"spacegroup": 12
}
]
}