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"results": [
{
"id": "oqmd-1527234",
"created_at": "2022-09-04T15:54:37.518660Z",
"updated_at": "2022-09-04T15:54:37.518698Z",
"structure_string": "Y2 Er1 Tm2 Lu2 Ni2 Te2\n1.0\n-1.908856 7.712851 4.745736\n1.908856 -7.712851 4.745736\n1.908856 7.712851 -4.745736\nEr Lu Ni Te Tm Y\n1 2 2 2 2 2\ndirect\n0.475775 0.475775 0.000000 Er\n0.028639 0.895204 0.133435 Lu\n0.761770 0.895204 0.866565 Lu\n0.641855 0.402247 0.239607 Ni\n0.162640 0.402247 0.760393 Ni\n0.138482 0.138482 0.000000 Te\n0.744435 0.244435 0.500000 Te\n0.100358 0.747235 0.353124 Tm\n0.394111 0.747235 0.646876 Tm\n0.414312 0.099030 0.315282 Y\n0.783748 0.099030 0.684718 Y\n",
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{
"id": "oqmd-1557936",
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"updated_at": "2022-09-04T15:55:40.700495Z",
"structure_string": "Tb2 Gd2 Ho2 S4 N2 O2\n1.0\n7.571320 -1.917460 0.000000\n7.571320 1.917460 0.000000\n-1.499156 0.000000 9.396779\nGd Ho N O S Tb\n2 2 2 2 4 2\ndirect\n0.051575 0.051575 0.265145 Gd\n0.948425 0.948425 0.734855 Gd\n0.389273 0.389273 0.054813 Ho\n0.610727 0.610727 0.945187 Ho\n0.903256 0.903256 0.190508 N\n0.096744 0.096744 0.809492 N\n0.539258 0.539258 0.138088 O\n0.460742 0.460742 0.861912 O\n0.214648 0.214648 0.149775 S\n0.634229 0.634229 0.473364 S\n0.365771 0.365771 0.526636 S\n0.785352 0.785352 0.850225 S\n0.800918 0.800918 0.326840 Tb\n0.199082 0.199082 0.673160 Tb\n",
"nsites": 14,
"nelements": 6,
"elements": [
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],
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"density_atomic": 0.051312256344553164,
"volume": 272.83929800304156,
"volume_molar": 11.736261838813595,
"formula_full": "Tb2 Gd2 Ho2 S4 N2 O2",
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"spacegroup": 12
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{
"id": "oqmd-1488195",
"created_at": "2022-09-04T15:53:04.637004Z",
"updated_at": "2022-09-04T15:53:04.637018Z",
"structure_string": "Cs2 Tl2 Ge2 Se2 S2 O2\n1.0\n7.086892 0.000000 0.000000\n2.882156 6.806316 0.000000\n3.438673 -1.191590 7.576108\nCs Ge O S Se Tl\n2 2 2 2 2 2\ndirect\n0.205894 0.353740 0.197204 Cs\n0.794106 0.646260 0.802796 Cs\n0.568906 0.538130 0.334181 Ge\n0.431094 0.461870 0.665819 Ge\n0.688803 0.484584 0.499220 O\n0.311197 0.515416 0.500780 O\n0.762091 0.294990 0.114248 S\n0.237909 0.705010 0.885752 S\n0.489943 0.860999 0.274681 Se\n0.510057 0.139001 0.725319 Se\n0.869030 0.954796 0.313300 Tl\n0.130970 0.045204 0.686700 Tl\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.879793107351602,
"density_atomic": 0.0328372792430623,
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"volume_molar": 18.339341440026057,
"formula_full": "Cs2 Tl2 Ge2 Se2 S2 O2",
"formula_reduced": "CsTlGeSeSO",
"formula_anonymous": "ABCDEF",
"formation_energy": -1.0923505049820192,
"spacegroup": 2
},
{
"id": "oqmd-1488231",
"created_at": "2022-09-04T15:53:04.647914Z",
"updated_at": "2022-09-04T15:53:04.647944Z",
"structure_string": "Cs2 Tl2 Ge2 Se2 S2 O2\n1.0\n6.659241 0.000000 0.000000\n2.886841 6.672256 0.000000\n0.399584 3.022345 7.781336\nCs Ge O S Se Tl\n2 2 2 2 2 2\ndirect\n0.223392 0.249450 0.145526 Cs\n0.776608 0.750550 0.854474 Cs\n0.556579 0.586994 0.297612 Ge\n0.443421 0.413006 0.702388 Ge\n0.821874 0.560260 0.251443 O\n0.178126 0.439740 0.748557 O\n0.296895 0.756532 0.082377 S\n0.703105 0.243468 0.917623 S\n0.553213 0.243851 0.482026 Se\n0.446787 0.756149 0.517974 Se\n0.945414 0.805116 0.330326 Tl\n0.054586 0.194884 0.669674 Tl\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.034708004418581566,
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"formula_full": "Cs2 Tl2 Ge2 Se2 S2 O2",
"formula_reduced": "CsTlGeSeSO",
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"spacegroup": 2
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{
"id": "oqmd-1488237",
"created_at": "2022-09-04T15:53:04.690608Z",
"updated_at": "2022-09-04T15:53:04.690623Z",
"structure_string": "Cs2 Rb2 Ge2 Se2 S2 O2\n1.0\n6.955173 0.000000 0.000000\n3.134807 6.530711 0.000000\n0.280129 3.164428 7.814626\nCs Ge O Rb S Se\n2 2 2 2 2 2\ndirect\n0.244417 0.264906 0.131366 Cs\n0.755583 0.735094 0.868634 Cs\n0.562344 0.576401 0.297550 Ge\n0.437656 0.423599 0.702450 Ge\n0.827643 0.517604 0.272545 O\n0.172357 0.482396 0.727455 O\n0.948332 0.803816 0.354048 Rb\n0.051668 0.196184 0.645952 Rb\n0.308025 0.768818 0.079419 S\n0.691975 0.231182 0.920581 S\n0.543217 0.240457 0.487043 Se\n0.456783 0.759543 0.512957 Se\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cs-Ge-O-Rb-S-Se",
"density": 3.9112708594060406,
"density_atomic": 0.03380684524503595,
"volume": 354.9576990406115,
"volume_molar": 17.813376895568993,
"formula_full": "Cs2 Rb2 Ge2 Se2 S2 O2",
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"formula_anonymous": "ABCDEF",
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"spacegroup": 2
},
{
"id": "oqmd-1558416",
"created_at": "2022-09-04T15:55:40.715206Z",
"updated_at": "2022-09-04T15:55:40.715222Z",
"structure_string": "Tb2 Gd4 Se2 S2 N2 O2\n1.0\n7.786494 -1.940851 0.000000\n7.786494 1.940851 0.000000\n-1.457072 0.000000 9.532884\nGd N O S Se Tb\n4 2 2 2 2 2\ndirect\n0.050884 0.050884 0.265726 Gd\n0.806264 0.806264 0.333679 Gd\n0.193736 0.193736 0.666321 Gd\n0.949116 0.949116 0.734274 Gd\n0.906052 0.906052 0.196500 N\n0.093948 0.093948 0.803500 N\n0.538667 0.538667 0.139344 O\n0.461333 0.461333 0.860656 O\n0.633180 0.633180 0.469915 S\n0.366820 0.366820 0.530085 S\n0.214754 0.214754 0.149184 Se\n0.785246 0.785246 0.850816 Se\n0.392983 0.392983 0.058682 Tb\n0.607017 0.607017 0.941318 Tb\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Gd-N-O-S-Se-Tb",
"density": 7.082421140053575,
"density_atomic": 0.04858918142891849,
"volume": 288.1299826069454,
"volume_molar": 12.393995088824123,
"formula_full": "Tb2 Gd4 Se2 S2 N2 O2",
"formula_reduced": "TbGd2SeSNO",
"formula_anonymous": "ABCDEF2",
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"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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"volume": 279.74628347960686,
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"formula_full": "Tb2 Nd2 Dy2 S4 N2 O2",
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"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",
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],
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"density": 6.700188455685817,
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"formula_full": "Tb2 Nd2 Er2 S4 N2 O2",
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},
{
"id": "oqmd-1527015",
"created_at": "2022-09-04T15:54:37.521712Z",
"updated_at": "2022-09-04T15:54:37.521748Z",
"structure_string": "Dy2 Y2 Tm2 Lu1 Ni2 Te2\n1.0\n-1.920053 7.793542 4.766121\n1.920053 -7.793542 4.766121\n1.920053 7.793542 -4.766121\nDy Lu Ni Te Tm Y\n2 1 2 2 2 2\ndirect\n0.413098 0.097516 0.315582 Dy\n0.781935 0.097516 0.684418 Dy\n0.477358 0.477358 0.000000 Lu\n0.646097 0.406254 0.239843 Ni\n0.166411 0.406254 0.760157 Ni\n0.137385 0.137385 0.000000 Te\n0.743019 0.243019 0.500000 Te\n0.026740 0.894029 0.132711 Tm\n0.761318 0.894029 0.867289 Tm\n0.101138 0.746381 0.354757 Y\n0.391623 0.746381 0.645243 Y\n",
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"density": 8.080506742237102,
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"volume": 285.28119971607816,
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"formula_full": "Dy2 Y2 Tm2 Lu1 Ni2 Te2",
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{
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"created_at": "2022-09-04T15:54:37.745839Z",
"updated_at": "2022-09-04T15:54:37.745866Z",
"structure_string": "Dy2 Y2 Er2 Tm1 Ni2 Te2\n1.0\n-1.920016 7.793924 4.773733\n1.920016 -7.793924 4.773733\n1.920016 7.793924 -4.773733\nDy Er Ni Te Tm Y\n2 2 2 2 1 2\ndirect\n0.099836 0.746411 0.353426 Dy\n0.392985 0.746411 0.646574 Dy\n0.411829 0.096352 0.315477 Er\n0.780876 0.096352 0.684523 Er\n0.643278 0.405407 0.237871 Ni\n0.167536 0.405407 0.762129 Ni\n0.141723 0.141723 0.000000 Te\n0.740658 0.240658 0.500000 Te\n0.477241 0.477241 0.000000 Tm\n0.026444 0.895081 0.131363 Y\n0.763717 0.895081 0.868637 Y\n",
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{
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"created_at": "2022-09-04T15:54:37.897939Z",
"updated_at": "2022-09-04T15:54:37.897976Z",
"structure_string": "Dy1 Er2 Tm2 Lu2 Ni2 Te2\n1.0\n-1.918357 7.709336 4.744911\n1.918357 -7.709336 4.744911\n1.918357 7.709336 -4.744911\nDy Er Lu Ni Te Tm\n1 2 2 2 2 2\ndirect\n0.000377 0.000377 0.000000 Dy\n0.083032 0.729648 0.353384 Er\n0.376264 0.729648 0.646616 Er\n0.717083 0.582388 0.134695 Lu\n0.447693 0.582388 0.865305 Lu\n0.305774 0.069178 0.236596 Ni\n0.832583 0.069178 0.763404 Ni\n0.339767 0.339767 0.000000 Te\n0.732675 0.232675 0.500000 Te\n0.691115 0.376473 0.314643 Tm\n0.061830 0.376473 0.685357 Tm\n",
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],
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"density": 9.213333964497851,
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"volume": 280.6948647883786,
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"formula_full": "Dy1 Er2 Tm2 Lu2 Ni2 Te2",
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{
"id": "oqmd-1527255",
"created_at": "2022-09-04T15:54:38.356141Z",
"updated_at": "2022-09-04T15:54:38.356166Z",
"structure_string": "Dy2 Y1 Tm2 Lu2 Ni2 Te2\n1.0\n-1.911803 7.731133 4.742299\n1.911803 -7.731133 4.742299\n1.911803 7.731133 -4.742299\nDy Lu Ni Te Tm Y\n2 2 2 2 2 1\ndirect\n0.027406 0.895049 0.132357 Dy\n0.762692 0.895049 0.867643 Dy\n0.411455 0.096551 0.314903 Lu\n0.781648 0.096551 0.685097 Lu\n0.643047 0.405300 0.237747 Ni\n0.167553 0.405300 0.762253 Ni\n0.141920 0.141920 0.000000 Te\n0.740684 0.240684 0.500000 Te\n0.098904 0.746310 0.352594 Tm\n0.393716 0.746310 0.647406 Tm\n0.477101 0.477101 0.000000 Y\n",
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}
]
}