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{
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"results": [
{
"id": "oqmd-1557591",
"created_at": "2022-09-04T15:55:48.994287Z",
"updated_at": "2022-09-04T15:55:48.994307Z",
"structure_string": "Tb2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.689865 -1.914255 0.000000\n7.689865 1.914255 0.000000\n-1.528325 0.000000 9.429820\nEr Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.394173 0.394173 0.059310 Er\n0.605827 0.605827 0.940690 Er\n0.052331 0.052331 0.262939 Ho\n0.947669 0.947669 0.737061 Ho\n0.907785 0.907785 0.195827 N\n0.092215 0.092215 0.804173 N\n0.539934 0.539934 0.138291 O\n0.460066 0.460066 0.861709 O\n0.632465 0.632465 0.466914 S\n0.367535 0.367535 0.533086 S\n0.215188 0.215188 0.147452 Se\n0.784812 0.784812 0.852548 Se\n0.808032 0.808032 0.333671 Tb\n0.191968 0.191968 0.666329 Tb\n",
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{
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"created_at": "2022-09-04T15:55:49.826371Z",
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"structure_string": "Gd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.703059 -1.918130 0.000000\n7.703059 1.918130 0.000000\n-1.532019 0.000000 9.449277\nEr Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.605738 0.605738 0.441099 Er\n0.394262 0.394262 0.558901 Er\n0.192207 0.192207 0.166184 Gd\n0.807793 0.807793 0.833816 Gd\n0.947976 0.947976 0.237851 Ho\n0.052024 0.052024 0.762149 Ho\n0.092267 0.092267 0.305058 N\n0.907733 0.907733 0.694942 N\n0.460600 0.460600 0.361937 O\n0.539400 0.539400 0.638063 O\n0.368152 0.368152 0.034235 S\n0.631848 0.631848 0.965765 S\n0.785284 0.785284 0.353667 Se\n0.214716 0.214716 0.646333 Se\n",
"nsites": 14,
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},
{
"id": "oqmd-1557488",
"created_at": "2022-09-04T15:55:49.897831Z",
"updated_at": "2022-09-04T15:55:49.897860Z",
"structure_string": "Tb2 Nd2 Er2 Se2 S2 N2 O2\n1.0\n7.662688 -1.954623 0.000000\n7.662688 1.954623 0.000000\n-1.501842 0.000000 9.644789\nEr N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.199837 0.199837 0.175866 Er\n0.800163 0.800163 0.824134 Er\n0.098408 0.098408 0.303952 N\n0.901592 0.901592 0.696048 N\n0.614891 0.614891 0.447698 Nd\n0.385109 0.385109 0.552302 Nd\n0.461667 0.461667 0.355523 O\n0.538333 0.538333 0.644477 O\n0.785951 0.785951 0.339474 S\n0.214049 0.214049 0.660526 S\n0.367638 0.367638 0.024488 Se\n0.632362 0.632362 0.975512 Se\n0.952087 0.952087 0.235931 Tb\n0.047913 0.047913 0.764069 Tb\n",
"nsites": 14,
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"density": 7.028755877142102,
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"formula_full": "Tb2 Nd2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557570",
"created_at": "2022-09-04T15:55:49.766852Z",
"updated_at": "2022-09-04T15:55:49.766881Z",
"structure_string": "Tb2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.702924 -1.922290 0.000000\n7.702924 1.922290 0.000000\n-1.485174 0.000000 9.428643\nEr N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.605629 0.605629 0.440778 Er\n0.394371 0.394371 0.559222 Er\n0.093326 0.093326 0.304701 N\n0.906674 0.906674 0.695299 N\n0.460940 0.460940 0.362254 O\n0.539060 0.539060 0.637746 O\n0.366809 0.366809 0.031503 S\n0.633191 0.633191 0.968497 S\n0.785190 0.785190 0.352971 Se\n0.214810 0.214810 0.647029 Se\n0.193293 0.193293 0.167399 Tb\n0.806707 0.806707 0.832601 Tb\n0.948383 0.948383 0.235484 Y\n0.051617 0.051617 0.764516 Y\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.05013884532710777,
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"formula_full": "Tb2 Y2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557405",
"created_at": "2022-09-04T15:55:49.618727Z",
"updated_at": "2022-09-04T15:55:49.618748Z",
"structure_string": "Tb2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.555696 -1.928019 0.000000\n7.555696 1.928019 0.000000\n-1.546701 0.000000 9.550491\nDy Er N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.198130 0.198130 0.178168 Dy\n0.801870 0.801870 0.821832 Dy\n0.949687 0.949687 0.244145 Er\n0.050313 0.050313 0.755855 Er\n0.095981 0.095981 0.310580 N\n0.904019 0.904019 0.689420 N\n0.460200 0.460200 0.361760 O\n0.539800 0.539800 0.638240 O\n0.785547 0.785547 0.348986 S\n0.214453 0.214453 0.651014 S\n0.370444 0.370444 0.029972 Se\n0.629556 0.629556 0.970028 Se\n0.611909 0.611909 0.446444 Tb\n0.388091 0.388091 0.553556 Tb\n",
"nsites": 14,
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"elements": [
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"formula_full": "Tb2 Dy2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbDyErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3916680087955657,
"spacegroup": 12
},
{
"id": "oqmd-1557530",
"created_at": "2022-09-04T15:55:49.597547Z",
"updated_at": "2022-09-04T15:55:49.597582Z",
"structure_string": "Nd2 Gd2 Er2 Se2 S2 N2 O2\n1.0\n7.628813 -1.963643 0.000000\n7.628813 1.963643 0.000000\n-1.525511 0.000000 9.706560\nEr Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.609217 0.609217 0.448288 Er\n0.390783 0.390783 0.551712 Er\n0.949067 0.949067 0.247146 Gd\n0.050933 0.050933 0.752854 Gd\n0.095645 0.095645 0.321997 N\n0.904355 0.904355 0.678003 N\n0.199102 0.199102 0.181417 Nd\n0.800898 0.800898 0.818583 Nd\n0.460806 0.460806 0.366317 O\n0.539194 0.539194 0.633683 O\n0.786443 0.786443 0.359532 S\n0.213557 0.213557 0.640468 S\n0.373888 0.373888 0.030577 Se\n0.626112 0.626112 0.969423 Se\n",
"nsites": 14,
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"elements": [
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"density": 6.963681868890179,
"density_atomic": 0.04814078784169978,
"volume": 290.81368684774895,
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"formula_full": "Nd2 Gd2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557475",
"created_at": "2022-09-04T15:55:48.701174Z",
"updated_at": "2022-09-04T15:55:48.701198Z",
"structure_string": "Dy2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.560145 -1.929408 0.000000\n7.560145 1.929408 0.000000\n-1.394151 0.000000 9.491355\nDy Er N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.952348 0.952348 0.239170 Dy\n0.047652 0.047652 0.760830 Dy\n0.200564 0.200564 0.180202 Er\n0.799436 0.799436 0.819798 Er\n0.098512 0.098512 0.312278 N\n0.901488 0.901488 0.687722 N\n0.461433 0.461433 0.360076 O\n0.538567 0.538567 0.639924 O\n0.786170 0.786170 0.347539 S\n0.213830 0.213830 0.652461 S\n0.369609 0.369609 0.023427 Se\n0.630391 0.630391 0.976573 Se\n0.612259 0.612259 0.447250 Y\n0.387741 0.387741 0.552750 Y\n",
"nsites": 14,
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},
{
"id": "oqmd-70513",
"created_at": "2022-09-04T15:33:37.500507Z",
"updated_at": "2022-09-04T15:33:37.500533Z",
"structure_string": "Sb4 P4 C12 S12 N12 Cl12 O4\n1.0\n-6.935927 -6.935927 6.935927\n-6.935927 6.935927 -6.935927\n6.935927 -6.935927 -6.935927\nC Cl N O P S Sb\n12 12 12 4 4 12 4\ndirect\n0.772366 0.483606 0.000000 C\n0.483606 0.772366 0.000000 C\n0.711240 0.227634 0.227634 C\n0.227634 0.711240 0.227634 C\n0.516395 0.516395 0.288760 C\n0.772366 0.000000 0.483606 C\n0.000000 0.772366 0.483606 C\n0.516395 0.288760 0.516395 C\n0.288760 0.516395 0.516395 C\n0.227634 0.227634 0.711240 C\n0.483606 0.000000 0.772366 C\n0.000000 0.483606 0.772366 C\n0.375347 0.178448 0.000000 Cl\n0.178448 0.375347 0.000000 Cl\n0.375347 0.000000 0.178448 Cl\n0.000000 0.375347 0.178448 Cl\n0.821552 0.821552 0.196899 Cl\n0.178448 0.000000 0.375347 Cl\n0.000000 0.178448 0.375347 Cl\n0.803101 0.624653 0.624653 Cl\n0.624653 0.803101 0.624653 Cl\n0.624653 0.624653 0.803101 Cl\n0.821552 0.196899 0.821552 Cl\n0.196899 0.821552 0.821552 Cl\n0.869141 0.558423 0.000000 N\n0.558423 0.869141 0.000000 N\n0.689281 0.130858 0.130858 N\n0.130858 0.689281 0.130858 N\n0.441578 0.441578 0.310718 N\n0.441578 0.310718 0.441578 N\n0.310718 0.441578 0.441578 N\n0.869141 0.000000 0.558423 N\n0.000000 0.869141 0.558423 N\n0.130858 0.130858 0.689281 N\n0.558423 0.000000 0.869141 N\n0.000000 0.558423 0.869141 N\n0.779194 0.000000 0.000000 O\n0.000000 0.779194 0.000000 O\n0.220805 0.220805 0.220805 O\n0.000000 0.000000 0.779194 O\n0.654711 0.000000 0.000000 P\n0.000000 0.654711 0.000000 P\n0.345289 0.345289 0.345289 P\n0.000000 0.000000 0.654711 P\n0.647607 0.388740 0.000000 S\n0.388740 0.647607 0.000000 S\n0.611259 0.611259 0.258867 S\n0.741132 0.352393 0.352393 S\n0.352393 0.741132 0.352393 S\n0.647607 0.000000 0.388740 S\n0.000000 0.647607 0.388740 S\n0.611259 0.258867 0.611259 S\n0.258867 0.611259 0.611259 S\n0.388740 0.000000 0.647607 S\n0.000000 0.388740 0.647607 S\n0.352393 0.352393 0.741132 S\n0.209379 0.000000 0.000000 Sb\n0.000000 0.209379 0.000000 Sb\n0.000000 0.000000 0.209379 Sb\n0.790621 0.790621 0.790621 Sb\n",
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"elements": [
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"formula_full": "Sb4 P4 C12 S12 N12 Cl12 O4",
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"spacegroup": 217
},
{
"id": "oqmd-1557341",
"created_at": "2022-09-04T15:55:49.345282Z",
"updated_at": "2022-09-04T15:55:49.345307Z",
"structure_string": "Tb2 Dy2 Y2 Se2 S2 N2 O2\n1.0\n7.732568 -1.925846 0.000000\n7.732568 1.925846 0.000000\n-1.473171 0.000000 9.440021\nDy N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.806122 0.806122 0.333827 Dy\n0.193878 0.193878 0.666173 Dy\n0.905644 0.905644 0.198113 N\n0.094356 0.094356 0.801887 N\n0.538688 0.538688 0.140567 O\n0.461312 0.461312 0.859433 O\n0.634298 0.634298 0.470528 S\n0.365702 0.365702 0.529472 S\n0.214635 0.214635 0.150457 Se\n0.785365 0.785365 0.849543 Se\n0.050409 0.050409 0.266829 Tb\n0.949591 0.949591 0.733171 Tb\n0.392520 0.392520 0.058706 Y\n0.607480 0.607480 0.941294 Y\n",
"nsites": 14,
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"density_atomic": 0.04979431654925324,
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"volume_molar": 12.094032366210506,
"formula_full": "Tb2 Dy2 Y2 Se2 S2 N2 O2",
"formula_reduced": "TbDyYSeSNO",
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"spacegroup": 12
},
{
"id": "oqmd-1557648",
"created_at": "2022-09-04T15:55:49.304935Z",
"updated_at": "2022-09-04T15:55:49.304953Z",
"structure_string": "Nd2 Gd2 Er2 Se2 S2 N2 O2\n1.0\n7.824167 -1.954804 0.000000\n7.824167 1.954804 0.000000\n-1.231195 0.000000 9.490623\nEr Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.197957 0.197957 0.170312 Er\n0.802043 0.802043 0.829688 Er\n0.608072 0.608072 0.441917 Gd\n0.391928 0.391928 0.558083 Gd\n0.098428 0.098428 0.304217 N\n0.901572 0.901572 0.695783 N\n0.952191 0.952191 0.223973 Nd\n0.047809 0.047809 0.776027 Nd\n0.463299 0.463299 0.358593 O\n0.536701 0.536701 0.641407 O\n0.362133 0.362133 0.017991 S\n0.637867 0.637867 0.982009 S\n0.785803 0.785803 0.347531 Se\n0.214197 0.214197 0.652469 Se\n",
"nsites": 14,
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"formula_reduced": "NdGdErSeSNO",
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},
{
"id": "oqmd-1557312",
"created_at": "2022-09-04T15:55:49.212797Z",
"updated_at": "2022-09-04T15:55:49.212823Z",
"structure_string": "Nd2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.573923 -1.961392 0.000000\n7.573923 1.961392 0.000000\n-0.683393 0.000000 9.456156\nHo N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.386632 0.386632 0.045843 Ho\n0.613368 0.613368 0.954157 Ho\n0.890188 0.890188 0.171782 N\n0.109812 0.109812 0.828218 N\n0.031555 0.031555 0.275390 Nd\n0.968445 0.968445 0.724610 Nd\n0.529648 0.529648 0.142485 O\n0.470352 0.470352 0.857515 O\n0.205752 0.205752 0.153514 S\n0.794248 0.794248 0.846486 S\n0.624528 0.624528 0.499858 Se\n0.375472 0.375472 0.500142 Se\n0.786079 0.786079 0.313653 Y\n0.213921 0.213921 0.686347 Y\n",
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"elements": [
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"volume_molar": 12.085170329404528,
"formula_full": "Nd2 Y2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "NdYHoSeSNO",
"formula_anonymous": "ABCDEFG",
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"spacegroup": 12
},
{
"id": "oqmd-1557450",
"created_at": "2022-09-04T15:55:49.168451Z",
"updated_at": "2022-09-04T15:55:49.168478Z",
"structure_string": "Dy2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.722471 -1.915806 0.000000\n7.722471 1.915806 0.000000\n-1.478756 0.000000 9.396399\nDy Er N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.949044 0.949044 0.232714 Dy\n0.050956 0.050956 0.767286 Dy\n0.193292 0.193292 0.165971 Er\n0.806708 0.806708 0.834029 Er\n0.093677 0.093677 0.299545 N\n0.906323 0.906323 0.700455 N\n0.460720 0.460720 0.358611 O\n0.539280 0.539280 0.641389 O\n0.364466 0.364466 0.029123 S\n0.635534 0.635534 0.970877 S\n0.784829 0.784829 0.348437 Se\n0.215171 0.215171 0.651563 Se\n0.607673 0.607673 0.440490 Y\n0.392327 0.392327 0.559510 Y\n",
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"nelements": 7,
"elements": [
"Dy",
"Er",
"N",
"O",
"S",
"Se",
"Y"
],
"chemical_system": "Dy-Er-N-O-S-Se-Y",
"density": 6.685470805941001,
"density_atomic": 0.0503533970147764,
"volume": 278.0348661658645,
"volume_molar": 11.959750715989982,
"formula_full": "Dy2 Y2 Er2 Se2 S2 N2 O2",
"formula_reduced": "DyYErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4566854274146124,
"spacegroup": 12
}
]
}