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{
"id": "oqmd-1491363",
"created_at": "2022-09-04T15:53:23.964934Z",
"updated_at": "2022-09-04T15:53:23.964966Z",
"structure_string": "Pr2 Sm2 C1 I2 Br2 Cl1\n1.0\n9.507495 -1.975474 0.000000\n9.507495 1.975474 0.000000\n-1.868390 0.000000 8.072862\nBr C Cl I Pr Sm\n2 1 1 2 2 2\ndirect\n0.157043 0.157043 0.350685 Br\n0.842957 0.842957 0.649315 Br\n0.500000 0.500000 0.000000 C\n0.500000 0.500000 0.500000 Cl\n0.830678 0.830678 0.201708 I\n0.169322 0.169322 0.798292 I\n0.637743 0.637743 0.075273 Pr\n0.362257 0.362257 0.924727 Pr\n0.000000 0.000000 0.209134 Sm\n0.000000 0.000000 0.790866 Sm\n",
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"formula_full": "Pr2 Sm2 C1 I2 Br2 Cl1",
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{
"id": "oqmd-1558137",
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"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",
"nsites": 14,
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"density_atomic": 0.04595029113601173,
"volume": 304.67706849909496,
"volume_molar": 13.105772806040799,
"formula_full": "Nd2 Gd2 Dy2 Se4 N2 O2",
"formula_reduced": "NdGdDySe2NO",
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"spacegroup": 12
},
{
"id": "oqmd-1500349",
"created_at": "2022-09-04T15:53:26.454421Z",
"updated_at": "2022-09-04T15:53:26.454455Z",
"structure_string": "Dy2 Ho2 C1 I2 Br1 Cl2\n1.0\n8.908460 -1.920236 0.000000\n8.908460 1.920236 0.000000\n-1.630197 0.000000 8.009538\nBr C Cl Dy Ho I\n1 1 2 2 2 2\ndirect\n0.500000 0.500000 0.500000 Br\n0.500000 0.500000 0.000000 C\n0.835253 0.835253 0.159994 Cl\n0.164747 0.164747 0.840006 Cl\n0.636664 0.636664 0.061243 Dy\n0.363336 0.363336 0.938757 Dy\n0.997340 0.997340 0.198000 Ho\n0.002660 0.002660 0.802000 Ho\n0.169051 0.169051 0.351311 I\n0.830949 0.830949 0.648689 I\n",
"nsites": 10,
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"elements": [
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"density": 6.492958537482214,
"density_atomic": 0.0364926411419003,
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"formula_full": "Dy2 Ho2 C1 I2 Br1 Cl2",
"formula_reduced": "Dy2Ho2CI2BrCl2",
"formula_anonymous": "ABC2D2E2F2",
"formation_energy": -1.5232946581010716,
"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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"spacegroup": 12
},
{
"id": "oqmd-1557970",
"created_at": "2022-09-04T15:55:42.066479Z",
"updated_at": "2022-09-04T15:55:42.066509Z",
"structure_string": "Tb2 Ho4 Se2 S2 N2 O2\n1.0\n7.563657 -1.933488 0.000000\n7.563657 1.933488 0.000000\n-1.352090 0.000000 9.493033\nHo N O S Se Tb\n4 2 2 2 2 2\ndirect\n0.201133 0.201133 0.182641 Ho\n0.610867 0.610867 0.447453 Ho\n0.389133 0.389133 0.552547 Ho\n0.798867 0.798867 0.817359 Ho\n0.098680 0.098680 0.315971 N\n0.901320 0.901320 0.684029 N\n0.462393 0.462393 0.362174 O\n0.537607 0.537607 0.637826 O\n0.786239 0.786239 0.349787 S\n0.213761 0.213761 0.650213 S\n0.370241 0.370241 0.021976 Se\n0.629759 0.629759 0.978024 Se\n0.951978 0.951978 0.238994 Tb\n0.048022 0.048022 0.761006 Tb\n",
"nsites": 14,
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"elements": [
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],
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"volume": 277.6567867059084,
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"formula_full": "Tb2 Ho4 Se2 S2 N2 O2",
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{
"id": "oqmd-1500019",
"created_at": "2022-09-04T15:53:26.528199Z",
"updated_at": "2022-09-04T15:53:26.528226Z",
"structure_string": "Y2 Sc2 C1 I1 Br2 Cl2\n1.0\n8.461038 -1.870177 0.000000\n8.461038 1.870177 0.000000\n-2.097437 0.000000 8.293456\nBr C Cl I Sc Y\n2 1 2 1 2 2\ndirect\n0.174739 0.174739 0.304244 Br\n0.825261 0.825261 0.695756 Br\n0.500000 0.500000 0.000000 C\n0.831441 0.831441 0.125489 Cl\n0.168559 0.168559 0.874511 Cl\n0.500000 0.500000 0.500000 I\n0.636088 0.636088 0.064899 Sc\n0.363912 0.363912 0.935101 Sc\n0.000000 0.000000 0.191537 Y\n0.000000 0.000000 0.808463 Y\n",
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],
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"density": 4.032338901118973,
"density_atomic": 0.03810027429326905,
"volume": 262.4653020350208,
"volume_molar": 15.806029934708098,
"formula_full": "Y2 Sc2 C1 I1 Br2 Cl2",
"formula_reduced": "Y2Sc2CI(BrCl)2",
"formula_anonymous": "ABC2D2E2F2",
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{
"id": "oqmd-1558735",
"created_at": "2022-09-04T15:55:42.018234Z",
"updated_at": "2022-09-04T15:55:42.018265Z",
"structure_string": "Gd2 Ho2 Tm2 S4 N2 O2\n1.0\n7.542847 -1.899427 0.000000\n7.542847 1.899427 0.000000\n-1.681808 0.000000 9.384755\nGd Ho N O S Tm\n2 2 2 2 4 2\ndirect\n0.612448 0.612448 0.444040 Gd\n0.387552 0.387552 0.555960 Gd\n0.195270 0.195270 0.167181 Ho\n0.804730 0.804730 0.832819 Ho\n0.093956 0.093956 0.299845 N\n0.906044 0.906044 0.700155 N\n0.458933 0.458933 0.358651 O\n0.541067 0.541067 0.641349 O\n0.365713 0.365713 0.033639 S\n0.784399 0.784399 0.343837 S\n0.215601 0.215601 0.656163 S\n0.634287 0.634287 0.966361 S\n0.946951 0.946951 0.237958 Tm\n0.053049 0.053049 0.762042 Tm\n",
"nsites": 14,
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{
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"created_at": "2022-09-04T15:55:42.045964Z",
"updated_at": "2022-09-04T15:55:42.045985Z",
"structure_string": "Nd2 Gd2 Er2 Se4 N2 O2\n1.0\n7.812734 -1.982409 0.000000\n7.812734 1.982409 0.000000\n-0.946193 0.000000 9.656395\nEr Gd N Nd O Se\n2 2 2 2 2 4\ndirect\n0.393763 0.393763 0.054409 Er\n0.606237 0.606237 0.945591 Er\n0.798969 0.798969 0.319567 Gd\n0.201031 0.201031 0.680433 Gd\n0.899865 0.899865 0.178904 N\n0.100135 0.100135 0.821096 N\n0.042625 0.042625 0.266860 Nd\n0.957375 0.957375 0.733140 Nd\n0.534487 0.534487 0.136128 O\n0.465513 0.465513 0.863872 O\n0.212378 0.212378 0.145515 Se\n0.628671 0.628671 0.483877 Se\n0.371329 0.371329 0.516123 Se\n0.787622 0.787622 0.854485 Se\n",
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],
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"formula_full": "Nd2 Gd2 Er2 Se4 N2 O2",
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{
"id": "oqmd-1500044",
"created_at": "2022-09-04T15:53:26.405325Z",
"updated_at": "2022-09-04T15:53:26.405357Z",
"structure_string": "Dy2 Y2 C1 I2 Br1 Cl2\n1.0\n9.144275 -1.925265 0.000000\n9.144275 1.925265 0.000000\n-1.406256 0.000000 7.991972\nBr C Cl Dy I Y\n1 1 2 2 2 2\ndirect\n0.500000 0.500000 0.500000 Br\n0.500000 0.500000 0.000000 C\n0.148636 0.148636 0.307901 Cl\n0.851364 0.851364 0.692099 Cl\n0.633125 0.633125 0.066192 Dy\n0.366875 0.366875 0.933808 Dy\n0.824912 0.824912 0.198641 I\n0.175088 0.175088 0.801359 I\n0.997708 0.997708 0.200759 Y\n0.002292 0.002292 0.799241 Y\n",
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"formula_full": "Dy2 Y2 C1 I2 Br1 Cl2",
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{
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"created_at": "2022-09-04T15:55:42.270020Z",
"updated_at": "2022-09-04T15:55:42.270048Z",
"structure_string": "Gd2 Dy2 Tm2 S4 N2 O2\n1.0\n7.551887 -1.908025 0.000000\n7.551887 1.908025 0.000000\n-1.463884 0.000000 9.319205\nDy Gd N O S Tm\n2 2 2 2 4 2\ndirect\n0.611271 0.611271 0.443979 Dy\n0.388729 0.388729 0.556021 Dy\n0.948717 0.948717 0.230145 Gd\n0.051283 0.051283 0.769855 Gd\n0.097305 0.097305 0.305133 N\n0.902695 0.902695 0.694867 N\n0.460633 0.460633 0.359572 O\n0.539367 0.539367 0.640428 O\n0.362612 0.362612 0.023170 S\n0.784886 0.784886 0.345881 S\n0.215114 0.215114 0.654119 S\n0.637388 0.637388 0.976830 S\n0.199769 0.199769 0.173391 Tm\n0.800231 0.800231 0.826609 Tm\n",
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{
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"created_at": "2022-09-04T15:53:37.020690Z",
"updated_at": "2022-09-04T15:53:37.020721Z",
"structure_string": "Nd2 Ho2 C1 I1 Br2 Cl2\n1.0\n8.923907 -1.953451 0.000000\n8.923907 1.953451 0.000000\n-2.050204 0.000000 8.596942\nBr C Cl Ho I Nd\n2 1 2 2 1 2\ndirect\n0.826270 0.826270 0.144808 Br\n0.173730 0.173730 0.855192 Br\n0.500000 0.500000 0.000000 C\n0.165193 0.165193 0.287834 Cl\n0.834807 0.834807 0.712166 Cl\n0.637425 0.637425 0.068933 Ho\n0.362575 0.362575 0.931067 Ho\n0.500000 0.500000 0.500000 I\n0.000433 0.000433 0.196319 Nd\n0.999567 0.999567 0.803681 Nd\n",
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],
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"volume": 299.7309222621159,
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"formula_full": "Nd2 Ho2 C1 I1 Br2 Cl2",
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"spacegroup": 12
},
{
"id": "oqmd-1558225",
"created_at": "2022-09-04T15:55:42.124455Z",
"updated_at": "2022-09-04T15:55:42.124486Z",
"structure_string": "Tb2 Nd2 Dy2 Se4 N2 O2\n1.0\n7.826512 -1.973023 0.000000\n7.826512 1.973023 0.000000\n-1.557107 0.000000 9.844436\nDy N Nd O Se Tb\n2 2 2 2 4 2\ndirect\n0.949653 0.949653 0.249836 Dy\n0.050347 0.050347 0.750164 Dy\n0.091785 0.091785 0.313687 N\n0.908215 0.908215 0.686313 N\n0.191154 0.191154 0.171200 Nd\n0.808846 0.808846 0.828800 Nd\n0.461035 0.461035 0.365491 O\n0.538965 0.538965 0.634509 O\n0.373926 0.373926 0.039814 Se\n0.784960 0.784960 0.355181 Se\n0.215040 0.215040 0.644819 Se\n0.626074 0.626074 0.960186 Se\n0.606297 0.606297 0.444212 Tb\n0.393703 0.393703 0.555788 Tb\n",
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"elements": [
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"formula_full": "Tb2 Nd2 Dy2 Se4 N2 O2",
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}
]
}