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{
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{
"id": "oqmd-1558074",
"created_at": "2022-09-04T15:55:39.265554Z",
"updated_at": "2022-09-04T15:55:39.265585Z",
"structure_string": "Nd2 Sm2 Ho2 Se4 N2 O2\n1.0\n7.850818 -1.991967 0.000000\n7.850818 1.991967 0.000000\n-0.879086 0.000000 9.670447\nHo N Nd O Se Sm\n2 2 2 2 4 2\ndirect\n0.796897 0.796897 0.323543 Ho\n0.203103 0.203103 0.676457 Ho\n0.895413 0.895413 0.185622 N\n0.104587 0.104587 0.814378 N\n0.037050 0.037050 0.273620 Nd\n0.962950 0.962950 0.726380 Nd\n0.531883 0.531883 0.144186 O\n0.468117 0.468117 0.855814 O\n0.209755 0.209755 0.157539 Se\n0.628723 0.628723 0.488865 Se\n0.371277 0.371277 0.511135 Se\n0.790245 0.790245 0.842461 Se\n0.388557 0.388557 0.051375 Sm\n0.611443 0.611443 0.948625 Sm\n",
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{
"id": "oqmd-1557266",
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"updated_at": "2022-09-04T15:55:47.985702Z",
"structure_string": "Nd2 Y2 Tm2 S4 N2 O2\n1.0\n7.638967 -1.921840 0.000000\n7.638967 1.921840 0.000000\n-1.634656 0.000000 9.453096\nN Nd O S Tm Y\n2 2 2 4 2 2\ndirect\n0.095670 0.095670 0.293927 N\n0.904330 0.904330 0.706073 N\n0.614043 0.614043 0.444311 Nd\n0.385957 0.385957 0.555689 Nd\n0.459946 0.459946 0.354137 O\n0.540054 0.540054 0.645863 O\n0.362247 0.362247 0.027036 S\n0.784552 0.784552 0.336174 S\n0.215448 0.215448 0.663826 S\n0.637753 0.637753 0.972964 S\n0.197172 0.197172 0.166804 Tm\n0.802828 0.802828 0.833196 Tm\n0.948104 0.948104 0.229563 Y\n0.051896 0.051896 0.770437 Y\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "N-Nd-O-S-Tm-Y",
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"density_atomic": 0.050439655242029605,
"volume": 277.5593911739168,
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"formula_full": "Nd2 Y2 Tm2 S4 N2 O2",
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{
"id": "oqmd-1558189",
"created_at": "2022-09-04T15:55:42.667948Z",
"updated_at": "2022-09-04T15:55:42.667966Z",
"structure_string": "Nd2 Dy2 Ho2 Se4 N2 O2\n1.0\n7.841494 -1.963683 0.000000\n7.841494 1.963683 0.000000\n-1.420126 0.000000 9.739682\nDy Ho N Nd O Se\n2 2 2 2 2 4\ndirect\n0.045208 0.045208 0.262252 Dy\n0.954792 0.954792 0.737748 Dy\n0.805830 0.805830 0.331014 Ho\n0.194170 0.194170 0.668986 Ho\n0.903549 0.903549 0.198645 N\n0.096451 0.096451 0.801355 N\n0.388550 0.388550 0.055266 Nd\n0.611450 0.611450 0.944734 Nd\n0.536903 0.536903 0.144179 O\n0.463097 0.463097 0.855821 O\n0.213612 0.213612 0.159814 Se\n0.630717 0.630717 0.470479 Se\n0.369283 0.369283 0.529521 Se\n0.786388 0.786388 0.840186 Se\n",
"nsites": 14,
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"elements": [
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"Se"
],
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"density_atomic": 0.04667486470415765,
"volume": 299.9473075870089,
"volume_molar": 12.90232076337131,
"formula_full": "Nd2 Dy2 Ho2 Se4 N2 O2",
"formula_reduced": "NdDyHoSe2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.342403717317466,
"spacegroup": 12
},
{
"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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"elements": [
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"chemical_system": "Ho-N-Nd-O-S-Se",
"density": 7.047965292233952,
"density_atomic": 0.04829955735035207,
"volume": 289.8577288907173,
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"formula_full": "Nd2 Ho4 Se2 S2 N2 O2",
"formula_reduced": "NdHo2SeSNO",
"formula_anonymous": "ABCDEF2",
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},
{
"id": "oqmd-1557474",
"created_at": "2022-09-04T15:55:48.240860Z",
"updated_at": "2022-09-04T15:55:48.240877Z",
"structure_string": "Tb2 Er4 Se2 S2 N2 O2\n1.0\n7.534462 -1.918992 0.000000\n7.534462 1.918992 0.000000\n-1.524494 0.000000 9.492725\nEr N O S Se Tb\n4 2 2 2 2 2\ndirect\n0.049958 0.049958 0.257457 Er\n0.801684 0.801684 0.321241 Er\n0.198316 0.198316 0.678759 Er\n0.950042 0.950042 0.742543 Er\n0.903579 0.903579 0.190082 N\n0.096421 0.096421 0.809918 N\n0.539623 0.539623 0.139229 O\n0.460377 0.460377 0.860771 O\n0.214748 0.214748 0.152672 S\n0.785252 0.785252 0.847328 S\n0.630842 0.630842 0.471851 Se\n0.369158 0.369158 0.528149 Se\n0.387823 0.387823 0.053601 Tb\n0.612177 0.612177 0.946399 Tb\n",
"nsites": 14,
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"elements": [
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"O",
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],
"chemical_system": "Er-N-O-S-Se-Tb",
"density": 7.676211365382798,
"density_atomic": 0.05100135671858103,
"volume": 274.5025015167775,
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"formula_full": "Tb2 Er4 Se2 S2 N2 O2",
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"formula_anonymous": "ABCDEF2",
"formation_energy": -2.39480037355747,
"spacegroup": 12
},
{
"id": "oqmd-1558120",
"created_at": "2022-09-04T15:55:42.657615Z",
"updated_at": "2022-09-04T15:55:42.657641Z",
"structure_string": "Nd4 Ho2 Se2 S2 N2 O2\n1.0\n7.891094 -1.960618 0.000000\n7.891094 1.960618 0.000000\n-1.813665 0.000000 9.802338\nHo N Nd O S Se\n2 2 4 2 2 2\ndirect\n0.946078 0.946078 0.242365 Ho\n0.053922 0.053922 0.757635 Ho\n0.088669 0.088669 0.297477 N\n0.911331 0.911331 0.702523 N\n0.186412 0.186412 0.157801 Nd\n0.608841 0.608841 0.442313 Nd\n0.391159 0.391159 0.557687 Nd\n0.813588 0.813588 0.842199 Nd\n0.459043 0.459043 0.358883 O\n0.540957 0.540957 0.641117 O\n0.369378 0.369378 0.044050 S\n0.630622 0.630622 0.955950 S\n0.783541 0.783541 0.345538 Se\n0.216459 0.216459 0.654462 Se\n",
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"formula_full": "Nd4 Ho2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558183",
"created_at": "2022-09-04T15:55:42.661089Z",
"updated_at": "2022-09-04T15:55:42.661120Z",
"structure_string": "Tb2 Nd2 Ho2 Se4 N2 O2\n1.0\n7.799613 -1.983041 0.000000\n7.799613 1.983041 0.000000\n-0.835136 0.000000 9.612680\nHo N Nd O Se Tb\n2 2 2 2 4 2\ndirect\n0.392750 0.392750 0.053473 Ho\n0.607250 0.607250 0.946527 Ho\n0.898032 0.898032 0.179347 N\n0.101968 0.101968 0.820653 N\n0.039634 0.039634 0.269900 Nd\n0.960366 0.960366 0.730100 Nd\n0.533319 0.533319 0.138910 O\n0.466681 0.466681 0.861090 O\n0.211281 0.211281 0.148075 Se\n0.627899 0.627899 0.487327 Se\n0.372101 0.372101 0.512673 Se\n0.788719 0.788719 0.851925 Se\n0.797121 0.797121 0.319950 Tb\n0.202879 0.202879 0.680050 Tb\n",
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"formula_full": "Tb2 Nd2 Ho2 Se4 N2 O2",
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},
{
"id": "oqmd-1558232",
"created_at": "2022-09-04T15:55:42.647861Z",
"updated_at": "2022-09-04T15:55:42.647883Z",
"structure_string": "Nd2 Gd4 Se2 S2 N2 O2\n1.0\n7.848470 -1.970123 0.000000\n7.848470 1.970123 0.000000\n-1.245237 0.000000 9.577390\nGd N Nd O S Se\n4 2 2 2 2 2\ndirect\n0.197227 0.197227 0.169517 Gd\n0.607935 0.607935 0.444057 Gd\n0.392065 0.392065 0.555943 Gd\n0.802773 0.802773 0.830483 Gd\n0.098334 0.098334 0.308741 N\n0.901666 0.901666 0.691259 N\n0.953076 0.953076 0.227138 Nd\n0.046924 0.046924 0.772862 Nd\n0.464143 0.464143 0.359766 O\n0.535857 0.535857 0.640234 O\n0.366838 0.366838 0.020295 S\n0.633162 0.633162 0.979705 S\n0.786679 0.786679 0.348440 Se\n0.213321 0.213321 0.651560 Se\n",
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"formula_full": "Nd2 Gd4 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1558056",
"created_at": "2022-09-04T15:55:41.722991Z",
"updated_at": "2022-09-04T15:55:41.723015Z",
"structure_string": "Nd4 Gd2 Se2 S2 N2 O2\n1.0\n7.931329 -1.985513 0.000000\n7.931329 1.985513 0.000000\n-1.363235 0.000000 9.692845\nGd N Nd O S Se\n2 2 4 2 2 2\ndirect\n0.803841 0.803841 0.334475 Gd\n0.196159 0.196159 0.665525 Gd\n0.901961 0.901961 0.198796 N\n0.098039 0.098039 0.801204 N\n0.389642 0.389642 0.055793 Nd\n0.047185 0.047185 0.274107 Nd\n0.952815 0.952815 0.725893 Nd\n0.610358 0.610358 0.944207 Nd\n0.536411 0.536411 0.144180 O\n0.463589 0.463589 0.855820 O\n0.634327 0.634327 0.477821 S\n0.365673 0.365673 0.522179 S\n0.213634 0.213634 0.157317 Se\n0.786366 0.786366 0.842683 Se\n",
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},
{
"id": "oqmd-1557501",
"created_at": "2022-09-04T15:55:49.065667Z",
"updated_at": "2022-09-04T15:55:49.065683Z",
"structure_string": "Y4 Er2 Se2 S2 N2 O2\n1.0\n7.710298 -1.917071 0.000000\n7.710298 1.917071 0.000000\n-1.450254 0.000000 9.413365\nEr N O S Se Y\n2 2 2 2 2 4\ndirect\n0.605533 0.605533 0.439995 Er\n0.394467 0.394467 0.560005 Er\n0.093227 0.093227 0.304405 N\n0.906773 0.906773 0.695595 N\n0.460853 0.460853 0.362000 O\n0.539147 0.539147 0.638000 O\n0.365789 0.365789 0.031132 S\n0.634211 0.634211 0.968868 S\n0.784992 0.784992 0.352451 Se\n0.215008 0.215008 0.647549 Se\n0.193591 0.193591 0.167667 Y\n0.948366 0.948366 0.235434 Y\n0.051634 0.051634 0.764566 Y\n0.806409 0.806409 0.832333 Y\n",
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"volume": 278.2814486804454,
"volume_molar": 11.970357534645418,
"formula_full": "Y4 Er2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1558311",
"created_at": "2022-09-04T15:55:41.791242Z",
"updated_at": "2022-09-04T15:55:41.791260Z",
"structure_string": "Nd2 Gd2 Dy2 S4 N2 O2\n1.0\n7.647395 -1.946487 0.000000\n7.647395 1.946487 0.000000\n-1.341333 0.000000 9.461291\nDy Gd N Nd O S\n2 2 2 2 2 4\ndirect\n0.797067 0.797067 0.324071 Dy\n0.202933 0.202933 0.675929 Dy\n0.387737 0.387737 0.052840 Gd\n0.612263 0.612263 0.947160 Gd\n0.899183 0.899183 0.190516 N\n0.100817 0.100817 0.809484 N\n0.048337 0.048337 0.274905 Nd\n0.951663 0.951663 0.725095 Nd\n0.537011 0.537011 0.140862 O\n0.462989 0.462989 0.859138 O\n0.213358 0.213358 0.153018 S\n0.636632 0.636632 0.483756 S\n0.363368 0.363368 0.516244 S\n0.786642 0.786642 0.846982 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Dy-Gd-N-Nd-O-S",
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"density_atomic": 0.04970300075163986,
"volume": 281.6731341827102,
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"formula_full": "Nd2 Gd2 Dy2 S4 N2 O2",
"formula_reduced": "NdGdDyS2NO",
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"spacegroup": 12
},
{
"id": "oqmd-1558243",
"created_at": "2022-09-04T15:55:42.195313Z",
"updated_at": "2022-09-04T15:55:42.195334Z",
"structure_string": "Tb2 Nd2 Gd2 Se4 N2 O2\n1.0\n7.824511 -1.989361 0.000000\n7.824511 1.989361 0.000000\n-0.735373 0.000000 9.623318\nGd N Nd O Se Tb\n2 2 2 2 4 2\ndirect\n0.794560 0.794560 0.321579 Gd\n0.205440 0.205440 0.678421 Gd\n0.894561 0.894561 0.177906 N\n0.105439 0.105439 0.822094 N\n0.034382 0.034382 0.272517 Nd\n0.965618 0.965618 0.727483 Nd\n0.530379 0.530379 0.141825 O\n0.469621 0.469621 0.858175 O\n0.207759 0.207759 0.152047 Se\n0.624047 0.624047 0.491548 Se\n0.375953 0.375953 0.508452 Se\n0.792241 0.792241 0.847953 Se\n0.390485 0.390485 0.050247 Tb\n0.609515 0.609515 0.949753 Tb\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.187181011885963,
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"volume": 299.5888445048963,
"volume_molar": 12.886901369530273,
"formula_full": "Tb2 Nd2 Gd2 Se4 N2 O2",
"formula_reduced": "TbNdGdSe2NO",
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"spacegroup": 12
}
]
}