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"results": [
{
"id": "oqmd-1557751",
"created_at": "2022-09-04T15:55:39.975099Z",
"updated_at": "2022-09-04T15:55:39.975120Z",
"structure_string": "Nd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.643697 -1.945636 0.000000\n7.643697 1.945636 0.000000\n-1.557793 0.000000 9.637809\nEr Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.198565 0.198565 0.174175 Er\n0.801435 0.801435 0.825825 Er\n0.951479 0.951479 0.238406 Ho\n0.048521 0.048521 0.761594 Ho\n0.097326 0.097326 0.302417 N\n0.902674 0.902674 0.697583 N\n0.615001 0.615001 0.447225 Nd\n0.384999 0.384999 0.552775 Nd\n0.461056 0.461056 0.355535 O\n0.538944 0.538944 0.644465 O\n0.785682 0.785682 0.338760 S\n0.214318 0.214318 0.661240 S\n0.368414 0.368414 0.027711 Se\n0.631586 0.631586 0.972289 Se\n",
"nsites": 14,
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"elements": [
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"density": 7.153461702366838,
"density_atomic": 0.048837639893075095,
"volume": 286.66413918959915,
"volume_molar": 12.330941407457132,
"formula_full": "Nd2 Ho2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-33475",
"created_at": "2022-09-04T15:33:35.771772Z",
"updated_at": "2022-09-04T15:33:35.771803Z",
"structure_string": "Ca4 Al4 Fe2 Si8 B2 H2 O32\n1.0\n7.131405 0.003511 -0.010134\n2.019772 8.951864 -0.000073\n-1.276590 -0.000457 8.855272\nAl B Ca Fe H O Si\n4 2 4 2 2 32 8\ndirect\n0.053847 0.800903 0.253017 Al\n0.350222 0.935967 0.421314 Al\n0.649770 0.064037 0.578694 Al\n0.946194 0.199120 0.746988 Al\n0.463350 0.632335 0.287771 B\n0.536548 0.367633 0.712286 B\n0.183163 0.099888 0.083170 Ca\n0.749264 0.347893 0.394776 Ca\n0.250738 0.652115 0.605207 Ca\n0.816818 0.900119 0.916831 Ca\n0.768192 0.592293 0.113125 Fe\n0.231826 0.407731 0.886851 Fe\n0.985957 0.042261 0.377462 H\n0.014056 0.957732 0.622530 H\n0.123286 0.846296 0.065400 O\n0.598852 0.134963 0.085499 O\n0.231893 0.335442 0.095652 O\n0.466131 0.653354 0.123308 O\n0.770381 0.366501 0.141868 O\n0.793508 0.872040 0.175985 O\n0.054236 0.604214 0.186389 O\n0.434263 0.980193 0.243666 O\n0.421253 0.484147 0.314360 O\n0.093922 0.996781 0.321438 O\n0.325826 0.744688 0.354746 O\n0.675208 0.617657 0.355116 O\n0.128765 0.374428 0.369873 O\n0.724359 0.099629 0.384660 O\n0.981479 0.758337 0.435341 O\n0.381094 0.127928 0.494641 O\n0.618921 0.872046 0.505353 O\n0.018485 0.241668 0.564644 O\n0.275636 0.900375 0.615337 O\n0.871227 0.625533 0.630109 O\n0.324802 0.382338 0.644905 O\n0.674173 0.255318 0.645268 O\n0.906071 0.003216 0.678561 O\n0.578753 0.515845 0.685654 O\n0.565747 0.019804 0.756335 O\n0.945732 0.395819 0.813591 O\n0.206498 0.127971 0.824028 O\n0.229665 0.633459 0.858180 O\n0.533968 0.346607 0.876723 O\n0.768109 0.664551 0.904292 O\n0.401133 0.865025 0.914478 O\n0.876702 0.153726 0.934573 O\n0.698346 0.256911 0.012136 Si\n0.640947 0.018375 0.229890 Si\n0.210577 0.449213 0.234104 Si\n0.783037 0.724887 0.476269 Si\n0.216955 0.275141 0.523751 Si\n0.789552 0.550809 0.765919 Si\n0.359042 0.981649 0.770118 Si\n0.301521 0.743081 0.987820 Si\n",
"nsites": 54,
"nelements": 7,
"elements": [
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"B",
"Ca",
"Fe",
"H",
"O",
"Si"
],
"chemical_system": "Al-B-Ca-Fe-H-O-Si",
"density": 3.3503379924239503,
"density_atomic": 0.09555215879451985,
"volume": 565.136368254372,
"volume_molar": 6.302464367079673,
"formula_full": "Ca4 Al4 Fe2 Si8 B2 H2 O32",
"formula_reduced": "Ca2Al2FeSi4BHO16",
"formula_anonymous": "ABCD2E2F4G16",
"formation_energy": -2.95912249406142,
"spacegroup": 2
},
{
"id": "oqmd-1557803",
"created_at": "2022-09-04T15:55:38.389552Z",
"updated_at": "2022-09-04T15:55:38.389576Z",
"structure_string": "Tb2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.726134 -1.920313 0.000000\n7.726134 1.920313 0.000000\n-1.493108 0.000000 9.413552\nEr N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.193402 0.193402 0.165711 Er\n0.806598 0.806598 0.834289 Er\n0.093823 0.093823 0.298761 N\n0.906177 0.906177 0.701239 N\n0.461076 0.461076 0.359089 O\n0.538924 0.538924 0.640911 O\n0.364421 0.364421 0.029144 S\n0.635579 0.635579 0.970856 S\n0.784842 0.784842 0.347394 Se\n0.215158 0.215158 0.652606 Se\n0.607479 0.607479 0.440447 Tb\n0.392521 0.392521 0.559553 Tb\n0.948891 0.948891 0.232027 Y\n0.051109 0.051109 0.767973 Y\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"N",
"O",
"S",
"Se",
"Tb",
"Y"
],
"chemical_system": "Er-N-O-S-Se-Tb-Y",
"density": 6.611969516570775,
"density_atomic": 0.050119906934629324,
"volume": 279.33012761296624,
"volume_molar": 12.01546676424318,
"formula_full": "Tb2 Y2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbYErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3618565957003272,
"spacegroup": 12
},
{
"id": "oqmd-1557691",
"created_at": "2022-09-04T15:55:40.187907Z",
"updated_at": "2022-09-04T15:55:40.187933Z",
"structure_string": "Tb2 Nd2 Er2 Se2 S2 N2 O2\n1.0\n7.595361 -1.962539 0.000000\n7.595361 1.962539 0.000000\n-0.592238 0.000000 9.469608\nEr N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.612490 0.612490 0.454091 Er\n0.387510 0.387510 0.545909 Er\n0.109656 0.109656 0.330777 N\n0.890344 0.890344 0.669223 N\n0.968854 0.968854 0.224726 Nd\n0.031146 0.031146 0.775274 Nd\n0.470888 0.470888 0.357240 O\n0.529112 0.529112 0.642760 O\n0.793785 0.793785 0.347013 S\n0.206215 0.206215 0.652987 S\n0.622997 0.622997 0.002100 Se\n0.377003 0.377003 0.997900 Se\n0.213925 0.213925 0.187582 Tb\n0.786075 0.786075 0.812418 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"N",
"Nd",
"O",
"S",
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"Tb"
],
"chemical_system": "Er-N-Nd-O-S-Se-Tb",
"density": 7.193108655784088,
"density_atomic": 0.04959059537086863,
"volume": 282.3115934644359,
"volume_molar": 12.143715385876634,
"formula_full": "Tb2 Nd2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbNdErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.355060142128898,
"spacegroup": 12
},
{
"id": "oqmd-1558121",
"created_at": "2022-09-04T15:55:39.396650Z",
"updated_at": "2022-09-04T15:55:39.396666Z",
"structure_string": "Tb2 Nd2 Ho2 Se2 S2 N2 O2\n1.0\n7.641112 -1.961051 0.000000\n7.641112 1.961051 0.000000\n-1.473355 0.000000 9.706875\nHo N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.609834 0.609834 0.449126 Ho\n0.390166 0.390166 0.550874 Ho\n0.096637 0.096637 0.321537 N\n0.903363 0.903363 0.678463 N\n0.199822 0.199822 0.180176 Nd\n0.800178 0.800178 0.819824 Nd\n0.462181 0.462181 0.365123 O\n0.537819 0.537819 0.634877 O\n0.787726 0.787726 0.356242 S\n0.212274 0.212274 0.643758 S\n0.375463 0.375463 0.031153 Se\n0.624537 0.624537 0.968847 Se\n0.951558 0.951558 0.247543 Tb\n0.048442 0.048442 0.752457 Tb\n",
"nsites": 14,
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"elements": [
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"Nd",
"O",
"S",
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],
"chemical_system": "Ho-N-Nd-O-S-Se-Tb",
"density": 6.953978106407343,
"density_atomic": 0.04812526669730402,
"volume": 290.9074787690326,
"volume_molar": 12.513469894884471,
"formula_full": "Tb2 Nd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbNdHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.345437426890802,
"spacegroup": 12
},
{
"id": "oqmd-1558090",
"created_at": "2022-09-04T15:55:39.324463Z",
"updated_at": "2022-09-04T15:55:39.324480Z",
"structure_string": "Tb2 Nd2 Dy2 Se2 S2 N2 O2\n1.0\n7.808644 -1.960693 0.000000\n7.808644 1.960693 0.000000\n-1.182763 0.000000 9.515233\nDy N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.607102 0.607102 0.443697 Dy\n0.392898 0.392898 0.556303 Dy\n0.098672 0.098672 0.310872 N\n0.901328 0.901328 0.689128 N\n0.953275 0.953275 0.226797 Nd\n0.046725 0.046725 0.773203 Nd\n0.464213 0.464213 0.360901 O\n0.535787 0.535787 0.639099 O\n0.366574 0.366574 0.018629 S\n0.633426 0.633426 0.981371 S\n0.786489 0.786489 0.349563 Se\n0.213511 0.213511 0.650437 Se\n0.197681 0.197681 0.171137 Tb\n0.802319 0.802319 0.828863 Tb\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.915400446071131,
"density_atomic": 0.04804999986184118,
"volume": 291.3631642092485,
"volume_molar": 12.533071336764918,
"formula_full": "Tb2 Nd2 Dy2 Se2 S2 N2 O2",
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"formula_anonymous": "ABCDEFG",
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"spacegroup": 12
},
{
"id": "oqmd-1558099",
"created_at": "2022-09-04T15:55:39.336146Z",
"updated_at": "2022-09-04T15:55:39.336156Z",
"structure_string": "Nd2 Gd2 Dy2 Se2 S2 N2 O2\n1.0\n7.695635 -1.966746 0.000000\n7.695635 1.966746 0.000000\n-1.441482 0.000000 9.700669\nDy Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.799514 0.799514 0.323339 Dy\n0.200486 0.200486 0.676661 Dy\n0.046439 0.046439 0.263502 Gd\n0.953561 0.953561 0.736498 Gd\n0.900541 0.900541 0.192557 N\n0.099459 0.099459 0.807443 N\n0.385280 0.385280 0.051496 Nd\n0.614720 0.614720 0.948504 Nd\n0.537414 0.537414 0.143889 O\n0.462586 0.462586 0.856111 O\n0.213135 0.213135 0.159878 S\n0.786865 0.786865 0.840122 S\n0.630619 0.630619 0.476749 Se\n0.369381 0.369381 0.523251 Se\n",
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"elements": [
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],
"chemical_system": "Dy-Gd-N-Nd-O-S-Se",
"density": 6.842686311051736,
"density_atomic": 0.04767641782461434,
"volume": 293.64622257278927,
"volume_molar": 12.63127775696876,
"formula_full": "Nd2 Gd2 Dy2 Se2 S2 N2 O2",
"formula_reduced": "NdGdDySeSNO",
"formula_anonymous": "ABCDEFG",
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},
{
"id": "oqmd-1558193",
"created_at": "2022-09-04T15:55:39.634287Z",
"updated_at": "2022-09-04T15:55:39.634315Z",
"structure_string": "Tb2 Nd2 Ho2 Se2 S2 N2 O2\n1.0\n7.634535 -1.956543 0.000000\n7.634535 1.956543 0.000000\n-1.650273 0.000000 9.765676\nHo N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.948905 0.948905 0.251384 Ho\n0.051095 0.051095 0.748616 Ho\n0.094266 0.094266 0.317150 N\n0.905734 0.905734 0.682850 N\n0.195816 0.195816 0.176078 Nd\n0.804184 0.804184 0.823922 Nd\n0.460264 0.460264 0.364964 O\n0.539736 0.539736 0.635036 O\n0.785802 0.785802 0.353266 S\n0.214198 0.214198 0.646734 S\n0.374983 0.374983 0.037988 Se\n0.625017 0.625017 0.962012 Se\n0.610889 0.610889 0.448251 Tb\n0.389111 0.389111 0.551749 Tb\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.934001174345058,
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"volume": 291.7455863484315,
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"formula_full": "Tb2 Nd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbNdHoSeSNO",
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"formation_energy": -2.3474378804622305,
"spacegroup": 12
},
{
"id": "oqmd-1558200",
"created_at": "2022-09-04T15:55:39.678435Z",
"updated_at": "2022-09-04T15:55:39.678459Z",
"structure_string": "Tb2 Nd2 Dy2 Se2 S2 N2 O2\n1.0\n7.814036 -1.959663 0.000000\n7.814036 1.959663 0.000000\n-1.195353 0.000000 9.515032\nDy N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.802632 0.802632 0.329420 Dy\n0.197368 0.197368 0.670580 Dy\n0.901112 0.901112 0.190967 N\n0.098888 0.098888 0.809033 N\n0.046615 0.046615 0.274127 Nd\n0.953385 0.953385 0.725873 Nd\n0.535768 0.535768 0.140031 O\n0.464232 0.464232 0.859969 O\n0.634102 0.634102 0.481999 S\n0.365898 0.365898 0.518001 S\n0.213631 0.213631 0.152494 Se\n0.786369 0.786369 0.847506 Se\n0.392203 0.392203 0.056262 Tb\n0.607797 0.607797 0.943738 Tb\n",
"nsites": 14,
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"elements": [
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],
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"volume": 291.4050337085307,
"volume_molar": 12.53487236546655,
"formula_full": "Tb2 Nd2 Dy2 Se2 S2 N2 O2",
"formula_reduced": "TbNdDySeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3284304652241365,
"spacegroup": 12
},
{
"id": "oqmd-1557657",
"created_at": "2022-09-04T15:55:39.792859Z",
"updated_at": "2022-09-04T15:55:39.792883Z",
"structure_string": "Dy2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.670208 -1.908504 0.000000\n7.670208 1.908504 0.000000\n-1.516851 0.000000 9.397668\nDy Er Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.192093 0.192093 0.166576 Dy\n0.807907 0.807907 0.833424 Dy\n0.605962 0.605962 0.440365 Er\n0.394038 0.394038 0.559635 Er\n0.947741 0.947741 0.236047 Ho\n0.052259 0.052259 0.763953 Ho\n0.092398 0.092398 0.303254 N\n0.907602 0.907602 0.696746 N\n0.460026 0.460026 0.361218 O\n0.539974 0.539974 0.638782 O\n0.366886 0.366886 0.032009 S\n0.633114 0.633114 0.967991 S\n0.784721 0.784721 0.351659 Se\n0.215279 0.215279 0.648341 Se\n",
"nsites": 14,
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"elements": [
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"S",
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],
"chemical_system": "Dy-Er-Ho-N-O-S-Se",
"density": 7.673525578095437,
"density_atomic": 0.05088358782136406,
"volume": 275.1378312620074,
"volume_molar": 11.835133916149552,
"formula_full": "Dy2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "DyHoErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.470253714319373,
"spacegroup": 12
},
{
"id": "oqmd-1557661",
"created_at": "2022-09-04T15:55:40.010070Z",
"updated_at": "2022-09-04T15:55:40.010103Z",
"structure_string": "Dy2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.688905 -1.908581 0.000000\n7.688905 1.908581 0.000000\n-1.489503 0.000000 9.369879\nDy Er Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.607345 0.607345 0.440611 Dy\n0.392655 0.392655 0.559389 Dy\n0.192940 0.192940 0.165907 Er\n0.807060 0.807060 0.834093 Er\n0.948915 0.948915 0.233555 Ho\n0.051085 0.051085 0.766445 Ho\n0.093284 0.093284 0.299651 N\n0.906716 0.906716 0.700349 N\n0.461004 0.461004 0.358967 O\n0.538996 0.538996 0.641033 O\n0.364922 0.364922 0.030314 S\n0.635078 0.635078 0.969686 S\n0.785019 0.785019 0.348577 Se\n0.214981 0.214981 0.651423 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.677258879975479,
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"volume": 275.0040370785912,
"volume_molar": 11.829378720396681,
"formula_full": "Dy2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "DyHoErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4696572436050874,
"spacegroup": 12
},
{
"id": "oqmd-1558440",
"created_at": "2022-09-04T15:55:40.784656Z",
"updated_at": "2022-09-04T15:55:40.784673Z",
"structure_string": "Gd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.734731 -1.927972 0.000000\n7.734731 1.927972 0.000000\n-1.372718 0.000000 9.434645\nDy Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.194787 0.194787 0.168411 Dy\n0.805213 0.805213 0.831589 Dy\n0.950294 0.950294 0.232201 Gd\n0.049706 0.049706 0.767799 Gd\n0.606517 0.606517 0.441514 Ho\n0.393483 0.393483 0.558486 Ho\n0.095182 0.095182 0.305644 N\n0.904818 0.904818 0.694356 N\n0.462038 0.462038 0.360721 O\n0.537962 0.537962 0.639279 O\n0.366450 0.366450 0.026520 S\n0.633550 0.633550 0.973480 S\n0.785664 0.785664 0.350792 Se\n0.214336 0.214336 0.649208 Se\n",
"nsites": 14,
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"elements": [
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"Gd",
"Ho",
"N",
"O",
"S",
"Se"
],
"chemical_system": "Dy-Gd-Ho-N-O-S-Se",
"density": 7.385020050561664,
"density_atomic": 0.04975383251386343,
"volume": 281.38535852688403,
"volume_molar": 12.103873120371155,
"formula_full": "Gd2 Dy2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "GdDyHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.459452757533659,
"spacegroup": 12
}
]
}