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{
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{
"id": "oqmd-1557670",
"created_at": "2022-09-04T15:55:40.709444Z",
"updated_at": "2022-09-04T15:55:40.709471Z",
"structure_string": "Gd2 Er4 Se2 S2 N2 O2\n1.0\n7.693376 -1.912932 0.000000\n7.693376 1.912932 0.000000\n-1.589458 0.000000 9.456513\nEr Gd N O S Se\n4 2 2 2 2 2\ndirect\n0.394387 0.394387 0.059327 Er\n0.053155 0.053155 0.260676 Er\n0.946845 0.946845 0.739324 Er\n0.605613 0.605613 0.940673 Er\n0.809584 0.809584 0.334958 Gd\n0.190416 0.190416 0.665042 Gd\n0.908862 0.908862 0.195984 N\n0.091138 0.091138 0.804016 N\n0.540316 0.540316 0.137468 O\n0.459684 0.459684 0.862532 O\n0.630929 0.630929 0.464012 S\n0.369071 0.369071 0.535988 S\n0.215493 0.215493 0.147096 Se\n0.784507 0.784507 0.852904 Se\n",
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{
"id": "oqmd-1558137",
"created_at": "2022-09-04T15:55:42.118487Z",
"updated_at": "2022-09-04T15:55:42.118514Z",
"structure_string": "Nd2 Gd2 Dy2 Se4 N2 O2\n1.0\n7.866817 -1.973140 0.000000\n7.866817 1.973140 0.000000\n-1.484403 0.000000 9.814153\nDy Gd N Nd O Se\n2 2 2 2 2 4\ndirect\n0.953459 0.953459 0.241131 Dy\n0.046541 0.046541 0.758869 Dy\n0.193064 0.193064 0.167950 Gd\n0.806936 0.806936 0.832050 Gd\n0.095192 0.095192 0.303040 N\n0.904808 0.904808 0.696960 N\n0.611002 0.611002 0.444937 Nd\n0.388998 0.388998 0.555063 Nd\n0.462645 0.462645 0.357428 O\n0.537355 0.537355 0.642572 O\n0.371108 0.371108 0.033180 Se\n0.786197 0.786197 0.342873 Se\n0.213803 0.213803 0.657127 Se\n0.628892 0.628892 0.966820 Se\n",
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"elements": [
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],
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"density": 7.106117165997748,
"density_atomic": 0.04595029113601173,
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"volume_molar": 13.105772806040799,
"formula_full": "Nd2 Gd2 Dy2 Se4 N2 O2",
"formula_reduced": "NdGdDySe2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.3356877157698466,
"spacegroup": 12
},
{
"id": "oqmd-1557918",
"created_at": "2022-09-04T15:55:40.727419Z",
"updated_at": "2022-09-04T15:55:40.727432Z",
"structure_string": "Tb2 Nd2 Dy2 S4 N2 O2\n1.0\n7.623506 -1.945781 0.000000\n7.623506 1.945781 0.000000\n-1.239797 0.000000 9.429434\nDy N Nd O S Tb\n2 2 2 2 4 2\ndirect\n0.795650 0.795650 0.323819 Dy\n0.204350 0.204350 0.676181 Dy\n0.897480 0.897480 0.187799 N\n0.102520 0.102520 0.812201 N\n0.045936 0.045936 0.275192 Nd\n0.954064 0.954064 0.724808 Nd\n0.535943 0.535943 0.140669 O\n0.464057 0.464057 0.859331 O\n0.212018 0.212018 0.153000 S\n0.634807 0.634807 0.485703 S\n0.365193 0.365193 0.514297 S\n0.787982 0.787982 0.847000 S\n0.387480 0.387480 0.052127 Tb\n0.612520 0.612520 0.947873 Tb\n",
"nsites": 14,
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"elements": [
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"O",
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],
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"density": 6.6458469923531585,
"density_atomic": 0.05004534761235025,
"volume": 279.74628347960686,
"volume_molar": 12.033367830007538,
"formula_full": "Tb2 Nd2 Dy2 S4 N2 O2",
"formula_reduced": "TbNdDyS2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.426501540083187,
"spacegroup": 12
},
{
"id": "oqmd-1557794",
"created_at": "2022-09-04T15:55:40.728547Z",
"updated_at": "2022-09-04T15:55:40.728568Z",
"structure_string": "Tb2 Nd2 Er2 S4 N2 O2\n1.0\n7.657026 -1.926605 0.000000\n7.657026 1.926605 0.000000\n-1.635724 0.000000 9.484649\nEr N Nd O S Tb\n2 2 2 2 4 2\ndirect\n0.197052 0.197052 0.166929 Er\n0.802948 0.802948 0.833071 Er\n0.095527 0.095527 0.294822 N\n0.904473 0.904473 0.705178 N\n0.613977 0.613977 0.444404 Nd\n0.386023 0.386023 0.555596 Nd\n0.459804 0.459804 0.354374 O\n0.540196 0.540196 0.645626 O\n0.362497 0.362497 0.027378 S\n0.784470 0.784470 0.337428 S\n0.215530 0.215530 0.662572 S\n0.637503 0.637503 0.972622 S\n0.947837 0.947837 0.230011 Tb\n0.052163 0.052163 0.769989 Tb\n",
"nsites": 14,
"nelements": 6,
"elements": [
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"O",
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],
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"density": 6.700188455685817,
"density_atomic": 0.05002924762145915,
"volume": 279.8363090712352,
"volume_molar": 12.037240307041735,
"formula_full": "Tb2 Nd2 Er2 S4 N2 O2",
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},
{
"id": "oqmd-1557829",
"created_at": "2022-09-04T15:55:40.762879Z",
"updated_at": "2022-09-04T15:55:40.762905Z",
"structure_string": "Tb2 Sm2 Dy2 Se4 N2 O2\n1.0\n7.809287 -1.963979 0.000000\n7.809287 1.963979 0.000000\n-1.308917 0.000000 9.686645\nDy N O Se Sm Tb\n2 2 2 4 2 2\ndirect\n0.196132 0.196132 0.171744 Dy\n0.803868 0.803868 0.828256 Dy\n0.097188 0.097188 0.306390 N\n0.902812 0.902812 0.693610 N\n0.463643 0.463643 0.357208 O\n0.536357 0.536357 0.642792 O\n0.370519 0.370519 0.026622 Se\n0.787273 0.787273 0.344904 Se\n0.212727 0.212727 0.655096 Se\n0.629481 0.629481 0.973378 Se\n0.610066 0.610066 0.445172 Sm\n0.389934 0.389934 0.554828 Sm\n0.955300 0.955300 0.236948 Tb\n0.044700 0.044700 0.763052 Tb\n",
"nsites": 14,
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"elements": [
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"O",
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"Sm",
"Tb"
],
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"density": 7.373632891651826,
"density_atomic": 0.04711687002098719,
"volume": 297.1334894224511,
"volume_molar": 12.781283555799796,
"formula_full": "Tb2 Sm2 Dy2 Se4 N2 O2",
"formula_reduced": "TbSmDySe2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.263269112150801,
"spacegroup": 12
},
{
"id": "oqmd-1557940",
"created_at": "2022-09-04T15:55:40.770185Z",
"updated_at": "2022-09-04T15:55:40.770196Z",
"structure_string": "Tb2 Dy2 Tm2 S4 N2 O2\n1.0\n7.528562 -1.905510 0.000000\n7.528562 1.905510 0.000000\n-1.477248 0.000000 9.336563\nDy N O S Tb Tm\n2 2 2 4 2 2\ndirect\n0.199082 0.199082 0.173968 Dy\n0.800918 0.800918 0.826032 Dy\n0.096543 0.096543 0.310380 N\n0.903457 0.903457 0.689620 N\n0.460616 0.460616 0.362808 O\n0.539384 0.539384 0.637192 O\n0.365901 0.365901 0.026866 S\n0.785289 0.785289 0.351230 S\n0.214711 0.214711 0.648770 S\n0.634099 0.634099 0.973134 S\n0.948366 0.948366 0.235602 Tb\n0.051634 0.051634 0.764398 Tb\n0.609922 0.609922 0.444692 Tm\n0.390078 0.390078 0.555308 Tm\n",
"nsites": 14,
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"elements": [
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"density": 7.246363113847843,
"density_atomic": 0.05226220683883424,
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"formula_full": "Tb2 Dy2 Tm2 S4 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558211",
"created_at": "2022-09-04T15:55:41.986684Z",
"updated_at": "2022-09-04T15:55:41.986698Z",
"structure_string": "Nd2 Sm2 Gd2 Se4 N2 O2\n1.0\n7.902122 -2.004204 0.000000\n7.902122 2.004204 0.000000\n-1.068928 0.000000 9.768998\nGd N Nd O Se Sm\n2 2 2 2 4 2\ndirect\n0.201156 0.201156 0.177161 Gd\n0.798844 0.798844 0.822839 Gd\n0.101451 0.101451 0.313644 N\n0.898549 0.898549 0.686356 N\n0.959029 0.959029 0.230052 Nd\n0.040971 0.040971 0.769948 Nd\n0.466308 0.466308 0.357551 O\n0.533692 0.533692 0.642449 O\n0.370689 0.370689 0.016192 Se\n0.789027 0.789027 0.347953 Se\n0.210973 0.210973 0.652047 Se\n0.629311 0.629311 0.983808 Se\n0.609752 0.609752 0.447441 Sm\n0.390248 0.390248 0.552559 Sm\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Gd-N-Nd-O-Se-Sm",
"density": 6.866616482046771,
"density_atomic": 0.04524414278931767,
"volume": 309.4323184592517,
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"formula_full": "Nd2 Sm2 Gd2 Se4 N2 O2",
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},
{
"id": "oqmd-1558174",
"created_at": "2022-09-04T15:55:41.937944Z",
"updated_at": "2022-09-04T15:55:41.937971Z",
"structure_string": "Tb2 Nd2 Sm2 Se4 N2 O2\n1.0\n7.901179 -1.990786 0.000000\n7.901179 1.990786 0.000000\n-1.563650 0.000000 9.922013\nN Nd O Se Sm Tb\n2 2 2 4 2 2\ndirect\n0.907412 0.907412 0.190203 N\n0.092588 0.092588 0.809797 N\n0.808390 0.808390 0.330362 Nd\n0.191610 0.191610 0.669638 Nd\n0.538673 0.538673 0.137680 O\n0.461327 0.461327 0.862320 O\n0.214686 0.214686 0.148681 Se\n0.627313 0.627313 0.461380 Se\n0.372687 0.372687 0.538620 Se\n0.785314 0.785314 0.851319 Se\n0.391819 0.391819 0.055037 Sm\n0.608181 0.608181 0.944963 Sm\n0.049596 0.049596 0.253045 Tb\n0.950404 0.950404 0.746955 Tb\n",
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"formula_full": "Tb2 Nd2 Sm2 Se4 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558346",
"created_at": "2022-09-04T15:55:41.859247Z",
"updated_at": "2022-09-04T15:55:41.859263Z",
"structure_string": "Nd2 Ho2 Tm2 S4 N2 O2\n1.0\n7.625813 -1.913839 0.000000\n7.625813 1.913839 0.000000\n-1.673306 0.000000 9.445638\nHo N Nd O S Tm\n2 2 2 2 4 2\ndirect\n0.052645 0.052645 0.268963 Ho\n0.947355 0.947355 0.731037 Ho\n0.905410 0.905410 0.207737 N\n0.094590 0.094590 0.792263 N\n0.385815 0.385815 0.056275 Nd\n0.614185 0.614185 0.943725 Nd\n0.540763 0.540763 0.146253 O\n0.459237 0.459237 0.853747 O\n0.215818 0.215818 0.163880 S\n0.637510 0.637510 0.470616 S\n0.362490 0.362490 0.529384 S\n0.784182 0.784182 0.836120 S\n0.803670 0.803670 0.334558 Tm\n0.196330 0.196330 0.665442 Tm\n",
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},
{
"id": "oqmd-1558072",
"created_at": "2022-09-04T15:55:41.886901Z",
"updated_at": "2022-09-04T15:55:41.886926Z",
"structure_string": "Nd2 Sm2 Gd2 Se4 N2 O2\n1.0\n7.922159 -2.000594 0.000000\n7.922159 2.000594 0.000000\n-1.303252 0.000000 9.837821\nGd N Nd O Se Sm\n2 2 2 2 4 2\ndirect\n0.196843 0.196843 0.172371 Gd\n0.803157 0.803157 0.827629 Gd\n0.098435 0.098435 0.307203 N\n0.901565 0.901565 0.692797 N\n0.610737 0.610737 0.446321 Nd\n0.389263 0.389263 0.553679 Nd\n0.464227 0.464227 0.356980 O\n0.535773 0.535773 0.643020 O\n0.370129 0.370129 0.023581 Se\n0.787215 0.787215 0.344323 Se\n0.212785 0.212785 0.655677 Se\n0.629871 0.629871 0.976419 Se\n0.955614 0.955614 0.234471 Sm\n0.044386 0.044386 0.765529 Sm\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.813606279428159,
"density_atomic": 0.04489485851185177,
"volume": 311.8397175993805,
"volume_molar": 13.413876242443704,
"formula_full": "Nd2 Sm2 Gd2 Se4 N2 O2",
"formula_reduced": "NdSmGdSe2NO",
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"spacegroup": 12
},
{
"id": "oqmd-1558179",
"created_at": "2022-09-04T15:55:41.948377Z",
"updated_at": "2022-09-04T15:55:41.948399Z",
"structure_string": "Tb2 Nd4 Se2 S2 N2 O2\n1.0\n7.749014 -1.986388 0.000000\n7.749014 1.986388 0.000000\n-1.636047 0.000000 9.883679\nN Nd O S Se Tb\n2 4 2 2 2 2\ndirect\n0.096179 0.096179 0.310969 N\n0.903821 0.903821 0.689031 N\n0.197277 0.197277 0.172947 Nd\n0.613961 0.613961 0.449392 Nd\n0.386039 0.386039 0.550608 Nd\n0.802723 0.802723 0.827053 Nd\n0.461730 0.461730 0.359891 O\n0.538270 0.538270 0.640109 O\n0.786740 0.786740 0.345849 S\n0.213260 0.213260 0.654151 S\n0.374289 0.374289 0.034729 Se\n0.625711 0.625711 0.965271 Se\n0.951251 0.951251 0.245910 Tb\n0.048749 0.048749 0.754090 Tb\n",
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],
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"density_atomic": 0.046011763570504835,
"volume": 304.27001517878125,
"volume_molar": 13.088263288956837,
"formula_full": "Tb2 Nd4 Se2 S2 N2 O2",
"formula_reduced": "TbNd2SeSNO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.305061284986041,
"spacegroup": 12
},
{
"id": "oqmd-1557916",
"created_at": "2022-09-04T15:55:41.823509Z",
"updated_at": "2022-09-04T15:55:41.823537Z",
"structure_string": "Tb2 Gd2 Tm2 S4 N2 O2\n1.0\n7.568043 -1.909883 0.000000\n7.568043 1.909883 0.000000\n-1.538199 0.000000 9.369536\nGd N O S Tb Tm\n2 2 2 4 2 2\ndirect\n0.612567 0.612567 0.444695 Gd\n0.387433 0.387433 0.555305 Gd\n0.096871 0.096871 0.301922 N\n0.903129 0.903129 0.698078 N\n0.460523 0.460523 0.358495 O\n0.539477 0.539477 0.641505 O\n0.363117 0.363117 0.025115 S\n0.784697 0.784697 0.342950 S\n0.215303 0.215303 0.657050 S\n0.636883 0.636883 0.974885 S\n0.948663 0.948663 0.231619 Tb\n0.051337 0.051337 0.768381 Tb\n0.198216 0.198216 0.170638 Tm\n0.801784 0.801784 0.829362 Tm\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Gd-N-O-S-Tb-Tm",
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"formula_full": "Tb2 Gd2 Tm2 S4 N2 O2",
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"spacegroup": 12
}
]
}