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{
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{
"id": "oqmd-825064",
"created_at": "2022-09-04T15:22:44.342205Z",
"updated_at": "2022-09-04T15:22:44.342239Z",
"structure_string": "Os4 O11\n1.0\n-5.358276 -8.591551 -0.086882\n-2.598759 4.244720 0.146160\n1.880493 -0.073961 -4.503019\nO Os\n11 4\ndirect\n0.975478 0.592532 0.194597 O\n0.807130 0.993569 0.216738 O\n0.293394 0.006597 0.258954 O\n0.135776 0.257793 0.270961 O\n0.583747 0.155621 0.288324 O\n0.421225 0.744992 0.658436 O\n0.877165 0.744250 0.693690 O\n0.185402 0.034802 0.738293 O\n0.042005 0.415454 0.773195 O\n0.726851 0.069585 0.773894 O\n0.501283 0.464862 0.919779 O\n0.606457 0.917069 0.010004 Os\n0.307939 0.305580 0.589729 Os\n0.067546 0.829025 0.963025 Os\n0.937504 0.156674 0.991583 Os\n",
"nsites": 15,
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"elements": [
"O",
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"density": 7.731880218003067,
"density_atomic": 0.07454659794869774,
"volume": 201.21642586993516,
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"formula_full": "Os4 O11",
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"spacegroup": 1
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{
"id": "oqmd-824574",
"created_at": "2022-09-04T15:22:44.429264Z",
"updated_at": "2022-09-04T15:22:44.429295Z",
"structure_string": "Li3 Sb2 P1\n1.0\n4.749337 0.002265 -0.000297\n1.923421 4.359407 -0.001176\n0.482582 0.189961 6.021574\nLi P Sb\n3 1 2\ndirect\n0.527552 0.206951 0.064392 Li\n0.013994 0.687502 0.372687 Li\n0.335231 0.947381 0.656452 Li\n0.509845 0.707698 0.227574 P\n0.701282 0.289660 0.551884 Sb\n0.932465 0.548174 0.893735 Sb\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Li-P-Sb",
"density": 3.934165858029481,
"density_atomic": 0.04813563663228948,
"volume": 124.64777490810599,
"volume_molar": 12.510774098623504,
"formula_full": "Li3 Sb2 P1",
"formula_reduced": "Li3Sb2P",
"formula_anonymous": "AB2C3",
"formation_energy": -0.410860026493323,
"spacegroup": 1
},
{
"id": "oqmd-825090",
"created_at": "2022-09-04T15:22:44.433051Z",
"updated_at": "2022-09-04T15:22:44.433078Z",
"structure_string": "Pd4 O11\n1.0\n-5.793522 -9.636422 0.691295\n-2.337360 4.570310 0.855387\n2.802347 -0.065351 -4.119656\nO Pd\n11 4\ndirect\n0.822079 0.959351 0.266249 O\n0.529255 0.608659 0.267957 O\n0.731175 0.381943 0.323684 O\n0.017466 0.743581 0.344000 O\n0.211931 0.482739 0.384618 O\n0.357623 0.147554 0.396030 O\n0.646521 0.919956 0.658709 O\n0.960726 0.255980 0.676728 O\n0.826134 0.597349 0.711389 O\n0.170025 0.021953 0.745848 O\n0.358345 0.764463 0.799781 O\n0.907228 0.147275 0.011727 Pd\n0.095672 0.881527 0.046905 Pd\n0.289875 0.632746 0.099975 Pd\n0.555764 0.757880 0.945889 Pd\n",
"nsites": 15,
"nelements": 2,
"elements": [
"O",
"Pd"
],
"chemical_system": "O-Pd",
"density": 5.887467489772446,
"density_atomic": 0.08839137135425816,
"volume": 169.69982216796313,
"volume_molar": 6.81304144028295,
"formula_full": "Pd4 O11",
"formula_reduced": "Pd4O11",
"formula_anonymous": "A4B11",
"formation_energy": -0.293063876311087,
"spacegroup": 1
},
{
"id": "oqmd-825035",
"created_at": "2022-09-04T15:22:44.447662Z",
"updated_at": "2022-09-04T15:22:44.447673Z",
"structure_string": "Ir4 O12\n1.0\n-2.532577 -4.457433 0.021465\n-2.603286 4.496095 -0.019947\n3.485141 0.013632 -8.981142\nIr O\n4 12\ndirect\n0.314021 0.594060 0.224855 Ir\n0.853663 0.193017 0.509192 Ir\n0.174952 0.858233 0.511143 Ir\n0.132903 0.800603 0.960922 Ir\n0.505352 0.844690 0.110412 O\n0.965051 0.574641 0.110739 O\n0.269059 0.225042 0.163635 O\n0.416666 0.009559 0.369834 O\n0.778042 0.807797 0.379993 O\n0.073972 0.456273 0.383608 O\n0.940003 0.594161 0.615892 O\n0.232151 0.241018 0.622483 O\n0.591647 0.982435 0.623283 O\n0.059424 0.448146 0.849641 O\n0.771630 0.768065 0.906355 O\n0.417913 0.095839 0.908019 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ir",
"O"
],
"chemical_system": "Ir-O",
"density": 7.728317158642217,
"density_atomic": 0.07749886565604551,
"volume": 206.45463471699054,
"volume_molar": 7.770617942625623,
"formula_full": "Ir4 O12",
"formula_reduced": "IrO3",
"formula_anonymous": "AB3",
"formation_energy": -0.660537761909065,
"spacegroup": 1
},
{
"id": "oqmd-825071",
"created_at": "2022-09-04T15:22:44.380767Z",
"updated_at": "2022-09-04T15:22:44.380792Z",
"structure_string": "Co4 O11\n1.0\n-4.625132 -8.018699 0.151804\n-2.420970 4.069228 0.112877\n1.782267 -0.039772 -4.260720\nCo O\n4 11\ndirect\n0.930117 0.180037 0.013915 Co\n0.426383 0.205236 0.014515 Co\n0.981585 0.933534 0.483412 Co\n0.577972 0.846869 0.976391 Co\n0.280568 0.978982 0.171299 O\n0.453860 0.606048 0.200080 O\n0.791490 0.933020 0.223591 O\n0.619960 0.254600 0.235850 O\n0.108977 0.184471 0.279118 O\n0.004652 0.595347 0.308827 O\n0.500190 0.406903 0.738608 O\n0.880730 0.765299 0.741666 O\n0.381670 0.802703 0.745009 O\n0.720657 0.077075 0.775946 O\n0.062531 0.348031 0.788540 O\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 4.268164252428149,
"density_atomic": 0.09364288879008761,
"volume": 160.18301222663473,
"volume_molar": 6.430964313263969,
"formula_full": "Co4 O11",
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"formula_anonymous": "A4B11",
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"spacegroup": 1
},
{
"id": "oqmd-825253",
"created_at": "2022-09-04T15:22:44.406686Z",
"updated_at": "2022-09-04T15:22:44.406706Z",
"structure_string": "Li6 Cr4 O11\n1.0\n-4.917872 -8.486759 0.026560\n-2.537074 4.293019 -0.021487\n1.689422 0.002846 -4.683576\nCr Li O\n4 6 11\ndirect\n0.235007 0.529847 0.004810 Cr\n0.587252 0.874641 0.009991 Cr\n0.903897 0.088571 0.953379 Cr\n0.400810 0.189696 0.994680 Cr\n0.648402 0.641061 0.492283 Li\n0.322092 0.354504 0.494276 Li\n0.003838 0.059431 0.498441 Li\n0.177552 0.737160 0.501994 Li\n0.498467 0.037215 0.521371 Li\n0.814365 0.332030 0.539200 Li\n0.451067 0.603884 0.232155 O\n0.800687 0.986517 0.234637 O\n0.295193 0.954969 0.234949 O\n0.604953 0.231416 0.236305 O\n0.101121 0.301975 0.241548 O\n0.875664 0.764273 0.733861 O\n0.211845 0.133091 0.761289 O\n0.370853 0.786488 0.769508 O\n0.708193 0.062100 0.770880 O\n0.015132 0.400144 0.787886 O\n0.530429 0.450304 0.789989 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Cr",
"Li",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.5366254720044386,
"density_atomic": 0.10508321778965808,
"volume": 199.841615452194,
"volume_molar": 5.7308301807566835,
"formula_full": "Li6 Cr4 O11",
"formula_reduced": "Li6Cr4O11",
"formula_anonymous": "A4B6C11",
"formation_energy": -2.15336929103349,
"spacegroup": 1
},
{
"id": "oqmd-825025",
"created_at": "2022-09-04T15:22:44.457272Z",
"updated_at": "2022-09-04T15:22:44.457298Z",
"structure_string": "V4 O12\n1.0\n-2.303844 -4.267839 0.116340\n-2.538653 4.397900 -0.050771\n3.396154 0.078380 -8.641129\nO V\n12 4\ndirect\n0.913758 0.529442 0.088631 O\n0.531857 0.820504 0.113882 O\n0.235905 0.217426 0.146197 O\n0.394127 0.997690 0.370111 O\n0.051704 0.424645 0.375844 O\n0.746713 0.773261 0.383390 O\n0.231418 0.226069 0.614658 O\n0.946985 0.575284 0.618020 O\n0.603021 0.985962 0.633649 O\n0.753192 0.779138 0.857758 O\n0.131919 0.520980 0.893466 O\n0.433223 0.113295 0.907708 O\n0.348470 0.607862 0.230935 V\n0.866377 0.212743 0.498422 V\n0.208130 0.872944 0.529873 V\n0.083541 0.852426 0.987461 V\n",
"nsites": 16,
"nelements": 2,
"elements": [
"O",
"V"
],
"chemical_system": "O-V",
"density": 3.6480961812845445,
"density_atomic": 0.08881914425576848,
"volume": 180.14134378423554,
"volume_molar": 6.78022830602636,
"formula_full": "V4 O12",
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"formula_anonymous": "AB3",
"formation_energy": -1.65357137073022,
"spacegroup": 1
},
{
"id": "oqmd-825056",
"created_at": "2022-09-04T15:22:44.459763Z",
"updated_at": "2022-09-04T15:22:44.459792Z",
"structure_string": "Co4 O12\n1.0\n-2.364090 -4.029355 0.121483\n-2.388657 4.043660 0.042366\n3.533778 0.071398 -8.485958\nCo O\n4 12\ndirect\n0.986414 0.003655 0.233179 Co\n0.167335 0.835026 0.509541 Co\n0.837755 0.173539 0.510616 Co\n0.154864 0.814419 0.975626 Co\n0.939976 0.626622 0.114181 O\n0.235767 0.214968 0.123126 O\n0.592551 0.925819 0.125958 O\n0.771200 0.780374 0.371484 O\n0.380892 0.057739 0.385211 O\n0.055614 0.396043 0.389404 O\n0.602128 0.956340 0.622736 O\n0.965867 0.607509 0.625916 O\n0.224430 0.220659 0.628814 O\n0.769370 0.741257 0.864961 O\n0.067802 0.413947 0.883212 O\n0.413697 0.066067 0.885872 O\n",
"nsites": 16,
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"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 4.426792142235285,
"density_atomic": 0.09972287523235071,
"volume": 160.44463181311787,
"volume_molar": 6.038875981031061,
"formula_full": "Co4 O12",
"formula_reduced": "CoO3",
"formula_anonymous": "AB3",
"formation_energy": -0.275428890517992,
"spacegroup": 1
},
{
"id": "oqmd-825034",
"created_at": "2022-09-04T15:22:44.498190Z",
"updated_at": "2022-09-04T15:22:44.498215Z",
"structure_string": "Ir4 O12\n1.0\n-2.595067 -4.343415 0.115402\n-2.651924 4.378706 0.001243\n3.762470 0.089306 -9.010944\nIr O\n4 12\ndirect\n0.991751 0.010284 0.229656 Ir\n0.809277 0.151030 0.512852 Ir\n0.160507 0.815447 0.515355 Ir\n0.157095 0.820450 0.955089 Ir\n0.959622 0.661457 0.102477 O\n0.239015 0.199421 0.121216 O\n0.603952 0.940467 0.134436 O\n0.784078 0.788368 0.374461 O\n0.360363 0.047806 0.386372 O\n0.043303 0.384807 0.393219 O\n0.939615 0.567584 0.622550 O\n0.190446 0.185398 0.630895 O\n0.582729 0.948912 0.632615 O\n0.792491 0.754906 0.840517 O\n0.113603 0.453673 0.894281 O\n0.438599 0.103564 0.904014 O\n",
"nsites": 16,
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"elements": [
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"density": 7.81231584961014,
"density_atomic": 0.07834119693373216,
"volume": 204.23481675336413,
"volume_molar": 7.687067591134781,
"formula_full": "Ir4 O12",
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"spacegroup": 1
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{
"id": "oqmd-825033",
"created_at": "2022-09-04T15:22:44.618637Z",
"updated_at": "2022-09-04T15:22:44.618673Z",
"structure_string": "Rh4 O12\n1.0\n-2.482029 -4.402978 0.053727\n-2.588314 4.461283 -0.039680\n3.465599 0.051788 -8.844184\nO Rh\n12 4\ndirect\n0.953580 0.576196 0.110081 O\n0.512245 0.852981 0.111689 O\n0.265520 0.229751 0.160346 O\n0.415404 0.016418 0.371538 O\n0.783408 0.809334 0.380396 O\n0.068051 0.454065 0.383445 O\n0.951062 0.592558 0.622877 O\n0.239430 0.240045 0.628074 O\n0.603962 0.984246 0.630849 O\n0.052384 0.438252 0.847554 O\n0.754006 0.760558 0.898070 O\n0.425180 0.092927 0.902177 O\n0.309913 0.597524 0.223408 Rh\n0.857390 0.191436 0.510016 Rh\n0.179642 0.857028 0.514712 Rh\n0.125495 0.800046 0.954773 Rh\n",
"nsites": 16,
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"elements": [
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"Rh"
],
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"density": 5.049874262810019,
"density_atomic": 0.08061049170153568,
"volume": 198.4853294189147,
"volume_molar": 7.470666203472958,
"formula_full": "Rh4 O12",
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"formula_anonymous": "AB3",
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"spacegroup": 1
},
{
"id": "oqmd-825117",
"created_at": "2022-09-04T15:22:44.649988Z",
"updated_at": "2022-09-04T15:22:44.650004Z",
"structure_string": "Ti4 O11\n1.0\n-6.619096 -10.418101 -1.250866\n-2.162826 4.474424 0.444740\n1.772284 -0.109744 -3.310711\nO Ti\n11 4\ndirect\n0.970038 0.481553 0.045117 O\n0.550246 0.427554 0.088509 O\n0.792802 0.024533 0.272594 O\n0.343497 0.967597 0.365073 O\n0.625993 0.428376 0.375748 O\n0.205336 0.539532 0.461772 O\n0.085796 0.355165 0.556454 O\n0.890220 0.762481 0.672007 O\n0.659440 0.043611 0.727449 O\n0.175395 0.047578 0.869697 O\n0.428659 0.656953 0.891418 O\n0.608302 0.953292 0.170079 Ti\n0.009311 0.646715 0.628969 Ti\n0.817125 0.994767 0.776537 Ti\n0.264482 0.532878 0.965403 Ti\n",
"nsites": 15,
"nelements": 2,
"elements": [
"O",
"Ti"
],
"chemical_system": "O-Ti",
"density": 3.5120807461320145,
"density_atomic": 0.08633659734465397,
"volume": 173.73860519566574,
"volume_molar": 6.975188906229111,
"formula_full": "Ti4 O11",
"formula_reduced": "Ti4O11",
"formula_anonymous": "A4B11",
"formation_energy": -2.35939704865409,
"spacegroup": 1
},
{
"id": "oqmd-825043",
"created_at": "2022-09-04T15:22:44.522163Z",
"updated_at": "2022-09-04T15:22:44.522190Z",
"structure_string": "Pb4 O12\n1.0\n-2.918043 -5.109780 -0.151641\n-2.839275 5.059058 -0.080827\n3.492989 -0.020804 -8.382396\nO Pb\n12 4\ndirect\n0.007206 0.516189 0.059648 O\n0.316902 0.180530 0.120349 O\n0.785805 0.833382 0.369592 O\n0.436934 0.017117 0.391822 O\n0.087354 0.447056 0.401513 O\n0.893379 0.595607 0.644769 O\n0.168581 0.184055 0.686609 O\n0.547781 0.948679 0.725791 O\n0.542684 0.086782 0.854224 O\n0.628081 0.721044 0.901056 O\n0.071506 0.547933 0.929926 O\n0.593498 0.876874 0.995024 O\n0.344879 0.542325 0.244164 Pb\n0.127702 0.841187 0.503538 Pb\n0.850607 0.205691 0.544460 Pb\n0.093793 0.948844 0.877516 Pb\n",
"nsites": 16,
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"elements": [
"O",
"Pb"
],
"chemical_system": "O-Pb",
"density": 6.794501427458407,
"density_atomic": 0.06413437713011401,
"volume": 249.47618915109524,
"volume_molar": 9.389879545851754,
"formula_full": "Pb4 O12",
"formula_reduced": "PbO3",
"formula_anonymous": "AB3",
"formation_energy": -0.708713224409066,
"spacegroup": 1
}
]
}