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{
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"results": [
{
"id": "oqmd-1557819",
"created_at": "2022-09-04T15:55:41.564011Z",
"updated_at": "2022-09-04T15:55:41.564032Z",
"structure_string": "Tb2 Dy2 Er2 Se4 N2 O2\n1.0\n7.732689 -1.941889 0.000000\n7.732689 1.941889 0.000000\n-1.407009 0.000000 9.634523\nDy Er N O Se Tb\n2 2 2 2 4 2\ndirect\n0.607473 0.607473 0.443129 Dy\n0.392527 0.392527 0.556871 Dy\n0.951816 0.951816 0.244684 Er\n0.048184 0.048184 0.755316 Er\n0.093946 0.093946 0.309385 N\n0.906054 0.906054 0.690615 N\n0.461998 0.461998 0.362605 O\n0.538002 0.538002 0.637395 O\n0.372009 0.372009 0.033713 Se\n0.785632 0.785632 0.350822 Se\n0.214368 0.214368 0.649178 Se\n0.627991 0.627991 0.966287 Se\n0.193254 0.193254 0.172024 Tb\n0.806746 0.806746 0.827976 Tb\n",
"nsites": 14,
"nelements": 6,
"elements": [
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],
"chemical_system": "Dy-Er-N-O-Se-Tb",
"density": 7.766093864237192,
"density_atomic": 0.048385237466225396,
"volume": 289.3444515958508,
"volume_molar": 12.446235825965859,
"formula_full": "Tb2 Dy2 Er2 Se4 N2 O2",
"formula_reduced": "TbDyErSe2NO",
"formula_anonymous": "ABCDEF2",
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},
{
"id": "oqmd-1490494",
"created_at": "2022-09-04T15:53:23.438653Z",
"updated_at": "2022-09-04T15:53:23.438680Z",
"structure_string": "Nd2 Y2 C1 I2 Br2 Cl1\n1.0\n9.471526 -1.963896 0.000000\n9.471526 1.963896 0.000000\n-1.693629 0.000000 8.012247\nBr C Cl I Nd Y\n2 1 1 2 2 2\ndirect\n0.160413 0.160413 0.331028 Br\n0.839587 0.839587 0.668972 Br\n0.500000 0.500000 0.000000 C\n0.500000 0.500000 0.500000 Cl\n0.826706 0.826706 0.184573 I\n0.173294 0.173294 0.815427 I\n0.999264 0.999264 0.212747 Nd\n0.000736 0.000736 0.787253 Nd\n0.630644 0.630644 0.068806 Y\n0.369356 0.369356 0.931194 Y\n",
"nsites": 10,
"nelements": 6,
"elements": [
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"C",
"Cl",
"I",
"Nd",
"Y"
],
"chemical_system": "Br-C-Cl-I-Nd-Y",
"density": 5.166332373893779,
"density_atomic": 0.033548818788373506,
"volume": 298.07308755280366,
"volume_molar": 17.950380900107877,
"formula_full": "Nd2 Y2 C1 I2 Br2 Cl1",
"formula_reduced": "Nd2Y2CI2Br2Cl",
"formula_anonymous": "ABC2D2E2F2",
"formation_energy": -1.503717843280743,
"spacegroup": 12
},
{
"id": "oqmd-1491399",
"created_at": "2022-09-04T15:53:23.732105Z",
"updated_at": "2022-09-04T15:53:23.732145Z",
"structure_string": "Nd2 Y2 C1 I2 Br2 Cl1\n1.0\n9.296560 -1.949141 0.000000\n9.296560 1.949141 0.000000\n-1.655224 0.000000 8.041909\nBr C Cl I Nd Y\n2 1 1 2 2 2\ndirect\n0.836776 0.836776 0.191296 Br\n0.163224 0.163224 0.808704 Br\n0.500000 0.500000 0.000000 C\n0.500000 0.500000 0.500000 Cl\n0.162873 0.162873 0.364671 I\n0.837127 0.837127 0.635329 I\n0.637388 0.637388 0.064074 Nd\n0.362612 0.362612 0.935926 Nd\n0.998302 0.998302 0.203015 Y\n0.001698 0.001698 0.796985 Y\n",
"nsites": 10,
"nelements": 6,
"elements": [
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"C",
"Cl",
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"Y"
],
"chemical_system": "Br-C-Cl-I-Nd-Y",
"density": 5.283849334263727,
"density_atomic": 0.03431194336547857,
"volume": 291.44370790903827,
"volume_molar": 17.551150326445537,
"formula_full": "Nd2 Y2 C1 I2 Br2 Cl1",
"formula_reduced": "Nd2Y2CI2Br2Cl",
"formula_anonymous": "ABC2D2E2F2",
"formation_energy": -1.470436072280743,
"spacegroup": 12
},
{
"id": "oqmd-1557726",
"created_at": "2022-09-04T15:55:41.103216Z",
"updated_at": "2022-09-04T15:55:41.103246Z",
"structure_string": "Nd2 Er2 Tm2 S4 N2 O2\n1.0\n7.540355 -1.912899 0.000000\n7.540355 1.912899 0.000000\n-1.763247 0.000000 9.501467\nEr N Nd O S Tm\n2 2 2 2 4 2\ndirect\n0.609271 0.609271 0.445752 Er\n0.390729 0.390729 0.554248 Er\n0.091408 0.091408 0.311497 N\n0.908592 0.908592 0.688503 N\n0.193028 0.193028 0.168147 Nd\n0.806972 0.806972 0.831853 Nd\n0.458096 0.458096 0.364460 O\n0.541904 0.541904 0.635540 O\n0.371479 0.371479 0.042610 S\n0.785022 0.785022 0.355413 S\n0.214978 0.214978 0.644587 S\n0.628521 0.628521 0.957390 S\n0.944725 0.944725 0.247207 Tm\n0.055275 0.055275 0.752793 Tm\n",
"nsites": 14,
"nelements": 6,
"elements": [
"Er",
"N",
"Nd",
"O",
"S",
"Tm"
],
"chemical_system": "Er-N-Nd-O-S-Tm",
"density": 6.96175181472088,
"density_atomic": 0.05107678377684049,
"volume": 274.09713307649486,
"volume_molar": 11.790367980707886,
"formula_full": "Nd2 Er2 Tm2 S4 N2 O2",
"formula_reduced": "NdErTmS2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.5319072656069963,
"spacegroup": 12
},
{
"id": "oqmd-1558525",
"created_at": "2022-09-04T15:55:41.265417Z",
"updated_at": "2022-09-04T15:55:41.265427Z",
"structure_string": "Gd4 Ho2 Se2 S2 N2 O2\n1.0\n7.762122 -1.935923 0.000000\n7.762122 1.935923 0.000000\n-1.403381 0.000000 9.492223\nGd Ho N O S Se\n4 2 2 2 2 2\ndirect\n0.050500 0.050500 0.265810 Gd\n0.805654 0.805654 0.331988 Gd\n0.194346 0.194346 0.668012 Gd\n0.949500 0.949500 0.734190 Gd\n0.394171 0.394171 0.058757 Ho\n0.605829 0.605829 0.941243 Ho\n0.905873 0.905873 0.193579 N\n0.094127 0.094127 0.806421 N\n0.538316 0.538316 0.138490 O\n0.461684 0.461684 0.861510 O\n0.632465 0.632465 0.471035 S\n0.367535 0.367535 0.528965 S\n0.214314 0.214314 0.147535 Se\n0.785686 0.785686 0.852465 Se\n",
"nsites": 14,
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"elements": [
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"Ho",
"N",
"O",
"S",
"Se"
],
"chemical_system": "Gd-Ho-N-O-S-Se",
"density": 7.223162801193351,
"density_atomic": 0.049075141844194245,
"volume": 285.27681171962314,
"volume_molar": 12.27126511242563,
"formula_full": "Gd4 Ho2 Se2 S2 N2 O2",
"formula_reduced": "Gd2HoSeSNO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.451708072652706,
"spacegroup": 12
},
{
"id": "oqmd-1558073",
"created_at": "2022-09-04T15:55:41.427888Z",
"updated_at": "2022-09-04T15:55:41.427910Z",
"structure_string": "Nd2 Gd2 Ho2 Se4 N2 O2\n1.0\n7.828991 -1.969876 0.000000\n7.828991 1.969876 0.000000\n-1.638934 0.000000 9.870087\nGd Ho N Nd O Se\n2 2 2 2 2 4\ndirect\n0.393350 0.393350 0.055967 Gd\n0.606650 0.606650 0.944033 Gd\n0.051384 0.051384 0.249544 Ho\n0.948616 0.948616 0.750456 Ho\n0.909398 0.909398 0.188493 N\n0.090602 0.090602 0.811507 N\n0.810334 0.810334 0.329682 Nd\n0.189666 0.189666 0.670318 Nd\n0.539736 0.539736 0.135445 O\n0.460264 0.460264 0.864555 O\n0.215396 0.215396 0.145444 Se\n0.627163 0.627163 0.458278 Se\n0.372837 0.372837 0.541722 Se\n0.784604 0.784604 0.854556 Se\n",
"nsites": 14,
"nelements": 6,
"elements": [
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"N",
"Nd",
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"Se"
],
"chemical_system": "Gd-Ho-N-Nd-O-Se",
"density": 7.138262129539163,
"density_atomic": 0.04598671383435518,
"volume": 304.4357561714065,
"volume_molar": 13.095392686008921,
"formula_full": "Nd2 Gd2 Ho2 Se4 N2 O2",
"formula_reduced": "NdGdHoSe2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.3426225288650846,
"spacegroup": 12
},
{
"id": "oqmd-1558018",
"created_at": "2022-09-04T15:55:41.714047Z",
"updated_at": "2022-09-04T15:55:41.714071Z",
"structure_string": "Nd2 Ho4 Se2 S2 N2 O2\n1.0\n7.611057 -1.950937 0.000000\n7.611057 1.950937 0.000000\n-1.549373 0.000000 9.699402\nHo N Nd O S Se\n4 2 2 2 2 2\ndirect\n0.951033 0.951033 0.249927 Ho\n0.610186 0.610186 0.449232 Ho\n0.389814 0.389814 0.550768 Ho\n0.048967 0.048967 0.750073 Ho\n0.095765 0.095765 0.320139 N\n0.904235 0.904235 0.679861 N\n0.198522 0.198522 0.178698 Nd\n0.801478 0.801478 0.821302 Nd\n0.461760 0.461760 0.365069 O\n0.538240 0.538240 0.634931 O\n0.787676 0.787676 0.356291 S\n0.212324 0.212324 0.643709 S\n0.376306 0.376306 0.034185 Se\n0.623694 0.623694 0.965815 Se\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.048603199666986306,
"volume": 288.0468795454529,
"volume_molar": 12.390420386439159,
"formula_full": "Nd2 Ho4 Se2 S2 N2 O2",
"formula_reduced": "NdHo2SeSNO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.44448353598604,
"spacegroup": 12
},
{
"id": "oqmd-1558497",
"created_at": "2022-09-04T15:55:41.137968Z",
"updated_at": "2022-09-04T15:55:41.137994Z",
"structure_string": "Tb4 Gd2 Se2 S2 N2 O2\n1.0\n7.624690 -1.949571 0.000000\n7.624690 1.949571 0.000000\n-1.394246 0.000000 9.606800\nGd N O S Se Tb\n2 2 2 2 2 4\ndirect\n0.612508 0.612508 0.447906 Gd\n0.387492 0.387492 0.552094 Gd\n0.098827 0.098827 0.313207 N\n0.901173 0.901173 0.686793 N\n0.462568 0.462568 0.360443 O\n0.537432 0.537432 0.639557 O\n0.787027 0.787027 0.347124 S\n0.212973 0.212973 0.652876 S\n0.371207 0.371207 0.024898 Se\n0.628793 0.628793 0.975102 Se\n0.201043 0.201043 0.178801 Tb\n0.953099 0.953099 0.240152 Tb\n0.046901 0.046901 0.759848 Tb\n0.798957 0.798957 0.821199 Tb\n",
"nsites": 14,
"nelements": 6,
"elements": [
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],
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"density": 7.1644478406275836,
"density_atomic": 0.04901827720171758,
"volume": 285.60775284671666,
"volume_molar": 12.285500641358704,
"formula_full": "Tb4 Gd2 Se2 S2 N2 O2",
"formula_reduced": "Tb2GdSeSNO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.284098283152709,
"spacegroup": 12
},
{
"id": "oqmd-1557872",
"created_at": "2022-09-04T15:55:41.145711Z",
"updated_at": "2022-09-04T15:55:41.145735Z",
"structure_string": "Tb2 Dy2 Er2 Se4 N2 O2\n1.0\n7.724239 -1.944304 0.000000\n7.724239 1.944304 0.000000\n-1.229221 0.000000 9.577163\nDy Er N O Se Tb\n2 2 2 2 4 2\ndirect\n0.955009 0.955009 0.241151 Dy\n0.044991 0.044991 0.758849 Dy\n0.607026 0.607026 0.444514 Er\n0.392974 0.392974 0.555486 Er\n0.096948 0.096948 0.314448 N\n0.903052 0.903052 0.685552 N\n0.463766 0.463766 0.362356 O\n0.536234 0.536234 0.637644 O\n0.372584 0.372584 0.027599 Se\n0.787558 0.787558 0.352826 Se\n0.212442 0.212442 0.647174 Se\n0.627416 0.627416 0.972401 Se\n0.197053 0.197053 0.175234 Tb\n0.802947 0.802947 0.824766 Tb\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.811439019301753,
"density_atomic": 0.04866775221998663,
"volume": 287.66481625692484,
"volume_molar": 12.373985822848125,
"formula_full": "Tb2 Dy2 Er2 Se4 N2 O2",
"formula_reduced": "TbDyErSe2NO",
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"spacegroup": 12
},
{
"id": "oqmd-1557946",
"created_at": "2022-09-04T15:55:41.179048Z",
"updated_at": "2022-09-04T15:55:41.179069Z",
"structure_string": "Tb2 Nd2 Dy2 S4 N2 O2\n1.0\n7.620592 -1.937316 0.000000\n7.620592 1.937316 0.000000\n-1.729485 0.000000 9.585796\nDy N Nd O S Tb\n2 2 2 2 4 2\ndirect\n0.054060 0.054060 0.256494 Dy\n0.945940 0.945940 0.743506 Dy\n0.906957 0.906957 0.189418 N\n0.093043 0.093043 0.810582 N\n0.805802 0.805802 0.331680 Nd\n0.194198 0.194198 0.668320 Nd\n0.540718 0.540718 0.136991 O\n0.459282 0.459282 0.863009 O\n0.214940 0.214940 0.147693 S\n0.629455 0.629455 0.461687 S\n0.370545 0.370545 0.538313 S\n0.785060 0.785060 0.852307 S\n0.389201 0.389201 0.053314 Tb\n0.610799 0.610799 0.946686 Tb\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.568516724596172,
"density_atomic": 0.04946302603087126,
"volume": 283.03969901198946,
"volume_molar": 12.175035057987381,
"formula_full": "Tb2 Nd2 Dy2 S4 N2 O2",
"formula_reduced": "TbNdDyS2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.4244351622260445,
"spacegroup": 12
},
{
"id": "oqmd-1557921",
"created_at": "2022-09-04T15:55:41.221648Z",
"updated_at": "2022-09-04T15:55:41.221672Z",
"structure_string": "Tb2 Gd2 Ho2 S4 N2 O2\n1.0\n7.569950 -1.917892 0.000000\n7.569950 1.917892 0.000000\n-1.550698 0.000000 9.415205\nGd Ho N O S Tb\n2 2 2 2 4 2\ndirect\n0.198301 0.198301 0.172346 Gd\n0.801699 0.801699 0.827654 Gd\n0.610579 0.610579 0.445522 Ho\n0.389421 0.389421 0.554478 Ho\n0.096103 0.096103 0.309430 N\n0.903897 0.903897 0.690570 N\n0.460614 0.460614 0.362019 O\n0.539386 0.539386 0.637981 O\n0.366960 0.366960 0.029096 S\n0.785740 0.785740 0.351077 S\n0.214260 0.214260 0.648923 S\n0.633040 0.633040 0.970904 S\n0.948193 0.948193 0.236636 Tb\n0.051807 0.051807 0.763364 Tb\n",
"nsites": 14,
"nelements": 6,
"elements": [
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"Ho",
"N",
"O",
"S",
"Tb"
],
"chemical_system": "Gd-Ho-N-O-S-Tb",
"density": 6.987994787093511,
"density_atomic": 0.05120956667801847,
"volume": 273.3864179719656,
"volume_molar": 11.759796363566933,
"formula_full": "Tb2 Gd2 Ho2 S4 N2 O2",
"formula_reduced": "TbGdHoS2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.4645310878212814,
"spacegroup": 12
},
{
"id": "oqmd-1491435",
"created_at": "2022-09-04T15:53:23.977574Z",
"updated_at": "2022-09-04T15:53:23.977610Z",
"structure_string": "Dy2 Ho2 C1 I2 Br1 Cl2\n1.0\n8.903253 -1.921142 0.000000\n8.903253 1.921142 0.000000\n-1.582413 0.000000 8.033790\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\n0.833611 0.833611 0.156581 Cl\n0.166389 0.166389 0.843419 Cl\n0.996749 0.996749 0.198841 Dy\n0.003251 0.003251 0.801159 Dy\n0.635957 0.635957 0.060198 Ho\n0.364043 0.364043 0.939802 Ho\n0.169537 0.169537 0.347679 I\n0.830463 0.830463 0.652321 I\n",
"nsites": 10,
"nelements": 6,
"elements": [
"Br",
"C",
"Cl",
"Dy",
"Ho",
"I"
],
"chemical_system": "Br-C-Cl-Dy-Ho-I",
"density": 6.474089230670557,
"density_atomic": 0.036386589203003854,
"volume": 274.8265286479355,
"volume_molar": 16.5504404010004,
"formula_full": "Dy2 Ho2 C1 I2 Br1 Cl2",
"formula_reduced": "Dy2Ho2CI2BrCl2",
"formula_anonymous": "ABC2D2E2F2",
"formation_energy": -1.525472517101072,
"spacegroup": 12
}
]
}