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{
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{
"id": "oqmd-694417",
"created_at": "2022-09-04T15:18:01.580152Z",
"updated_at": "2022-09-04T15:18:01.580180Z",
"structure_string": "Cr2 O5\n1.0\n-2.756586 -4.310760 -0.201109\n-2.542593 4.172184 0.400541\n1.972379 -0.284776 -4.021674\nCr O\n2 5\ndirect\n0.234392 0.901020 0.025680 Cr\n0.786651 0.072393 0.924101 Cr\n0.618514 0.008961 0.237526 O\n0.179665 0.209716 0.268059 O\n0.793669 0.747567 0.660799 O\n0.405945 0.011936 0.737596 O\n0.026858 0.474469 0.925687 O\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 3.467020971676465,
"density_atomic": 0.07943521587987808,
"volume": 88.12212470833339,
"volume_molar": 7.581197700912251,
"formula_full": "Cr2 O5",
"formula_reduced": "Cr2O5",
"formula_anonymous": "A2B5",
"formation_energy": -1.5876865625589,
"spacegroup": 1
},
{
"id": "oqmd-694419",
"created_at": "2022-09-04T15:18:01.034009Z",
"updated_at": "2022-09-04T15:18:01.034025Z",
"structure_string": "V2 O5\n1.0\n-2.775881 -4.320418 -0.145487\n-2.606244 4.229484 0.425452\n2.065904 -0.244113 -4.096132\nO V\n5 2\ndirect\n0.614624 0.002190 0.240669 O\n0.172520 0.198678 0.266492 O\n0.801388 0.767305 0.664102 O\n0.391614 0.990978 0.727200 O\n0.008252 0.470663 0.925711 O\n0.240584 0.902457 0.021523 V\n0.794936 0.086234 0.936160 V\n",
"nsites": 7,
"nelements": 2,
"elements": [
"O",
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"chemical_system": "O-V",
"density": 3.307747938984258,
"density_atomic": 0.07666487016622414,
"volume": 91.30648737580404,
"volume_molar": 7.855150275403642,
"formula_full": "V2 O5",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"formation_energy": -2.18374780285186,
"spacegroup": 1
},
{
"id": "oqmd-694295",
"created_at": "2022-09-04T15:18:01.054373Z",
"updated_at": "2022-09-04T15:18:01.054400Z",
"structure_string": "Li8 Mn2 Pd2 O11\n1.0\n-5.035381 -8.743558 0.003995\n-2.494014 4.358092 -0.002560\n1.700490 0.007240 -4.730787\nLi Mn O Pd\n8 2 11 2\ndirect\n0.750602 0.498484 0.002713 Li\n0.829582 0.329903 0.494476 Li\n0.998011 0.000262 0.498085 Li\n0.174727 0.666153 0.503574 Li\n0.685730 0.655507 0.506768 Li\n0.499778 0.036145 0.520113 Li\n0.317418 0.304963 0.520441 Li\n0.239680 0.500189 0.977735 Li\n0.084845 0.837715 0.002552 Mn\n0.582436 0.828762 0.982135 Mn\n0.779232 0.913283 0.232328 O\n0.967103 0.592740 0.232500 O\n0.119330 0.227605 0.237097 O\n0.614328 0.210839 0.238545 O\n0.283293 0.925960 0.238834 O\n0.386753 0.734460 0.749462 O\n0.707697 0.069270 0.750378 O\n0.542079 0.436198 0.763249 O\n0.889934 0.764395 0.765020 O\n0.039328 0.439676 0.765150 O\n0.204834 0.077210 0.776389 O\n0.420088 0.190835 0.012326 Pd\n0.916127 0.166928 0.998487 Pd\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"Pd"
],
"chemical_system": "Li-Mn-O-Pd",
"density": 4.446355059695652,
"density_atomic": 0.11111865584852679,
"volume": 206.98594510855878,
"volume_molar": 5.419558681675542,
"formula_full": "Li8 Mn2 Pd2 O11",
"formula_reduced": "Li8Mn2Pd2O11",
"formula_anonymous": "A2B2C8D11",
"formation_energy": -1.76807270300392,
"spacegroup": 1
},
{
"id": "oqmd-694312",
"created_at": "2022-09-04T15:18:01.432300Z",
"updated_at": "2022-09-04T15:18:01.432329Z",
"structure_string": "Li8 Mn2 Tc2 O11\n1.0\n-5.155757 -8.770933 -0.082380\n-2.528344 4.356835 0.008583\n1.702360 -0.017133 -4.732736\nLi Mn O Tc\n8 2 11 2\ndirect\n0.750299 0.492941 0.000000 Li\n0.983946 0.967214 0.494275 Li\n0.670690 0.656150 0.497850 Li\n0.829913 0.325169 0.502325 Li\n0.500653 0.002601 0.502409 Li\n0.176548 0.702104 0.509509 Li\n0.348682 0.357728 0.510966 Li\n0.255318 0.517823 0.974571 Li\n0.416235 0.174267 0.002307 Mn\n0.918923 0.155949 0.002548 Mn\n0.792075 0.921052 0.232807 O\n0.286555 0.938879 0.234322 O\n0.459502 0.579760 0.235304 O\n0.970501 0.562876 0.239735 O\n0.622601 0.231173 0.245622 O\n0.701126 0.063180 0.756747 O\n0.383125 0.775235 0.761682 O\n0.198563 0.083542 0.762451 O\n0.880134 0.762209 0.765979 O\n0.035908 0.403969 0.770533 O\n0.536084 0.420978 0.771345 O\n0.587208 0.841808 0.000964 Tc\n0.081076 0.830446 0.989932 Tc\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"Tc"
],
"chemical_system": "Li-Mn-O-Tc",
"density": 4.214423230251446,
"density_atomic": 0.1086228646586818,
"volume": 211.74179186188218,
"volume_molar": 5.544082066812507,
"formula_full": "Li8 Mn2 Tc2 O11",
"formula_reduced": "Li8Mn2Tc2O11",
"formula_anonymous": "A2B2C8D11",
"formation_energy": -1.93802235517783,
"spacegroup": 1
},
{
"id": "oqmd-694453",
"created_at": "2022-09-04T15:18:01.645057Z",
"updated_at": "2022-09-04T15:18:01.645078Z",
"structure_string": "Ti2 O5\n1.0\n-3.107047 -4.734608 -0.274050\n-2.239271 4.196129 0.294959\n1.861192 0.001461 -3.236593\nO Ti\n5 2\ndirect\n0.063799 0.420220 0.019871 O\n0.603110 0.937771 0.199229 O\n0.258799 0.402025 0.325224 O\n0.378209 0.066206 0.680530 O\n0.851991 0.698943 0.722214 O\n0.246647 0.950917 0.093196 Ti\n0.668587 0.930111 0.714736 Ti\n",
"nsites": 7,
"nelements": 2,
"elements": [
"O",
"Ti"
],
"chemical_system": "O-Ti",
"density": 3.8367935537707627,
"density_atomic": 0.09203838593701226,
"volume": 76.05522335855115,
"volume_molar": 6.543075151406213,
"formula_full": "Ti2 O5",
"formula_reduced": "Ti2O5",
"formula_anonymous": "A2B5",
"formation_energy": -2.6429559652809,
"spacegroup": 1
},
{
"id": "oqmd-694250",
"created_at": "2022-09-04T15:18:01.096575Z",
"updated_at": "2022-09-04T15:18:01.096603Z",
"structure_string": "Li8 Ti4 O11\n1.0\n-5.089897 -8.644114 -0.025917\n-2.552573 4.326523 -0.008873\n1.709421 -0.003752 -4.767690\nLi O Ti\n8 11 4\ndirect\n0.751922 0.503056 0.000214 Li\n0.988824 0.978348 0.488403 Li\n0.828976 0.336699 0.492068 Li\n0.670074 0.655958 0.498156 Li\n0.498246 0.995399 0.503554 Li\n0.176399 0.695283 0.508699 Li\n0.344438 0.357648 0.513536 Li\n0.257581 0.513863 0.981965 Li\n0.460163 0.577001 0.232371 O\n0.788449 0.923574 0.235832 O\n0.970384 0.568500 0.237016 O\n0.611636 0.224609 0.238691 O\n0.285603 0.941889 0.239227 O\n0.885007 0.763006 0.761179 O\n0.704623 0.058950 0.765420 O\n0.035500 0.406386 0.765552 O\n0.383904 0.777347 0.766821 O\n0.534946 0.420630 0.774619 O\n0.208530 0.080551 0.777503 O\n0.589079 0.835467 0.005460 Ti\n0.418153 0.172191 0.008345 Ti\n0.913114 0.165831 0.984025 Ti\n0.082144 0.823206 0.987467 Ti\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Li",
"O",
"Ti"
],
"chemical_system": "Li-O-Ti",
"density": 3.3365739927490554,
"density_atomic": 0.10925718698647735,
"volume": 210.51246727454813,
"volume_molar": 5.511894389835749,
"formula_full": "Li8 Ti4 O11",
"formula_reduced": "Li8Ti4O11",
"formula_anonymous": "A4B8C11",
"formation_energy": -2.68037739260049,
"spacegroup": 1
},
{
"id": "oqmd-694298",
"created_at": "2022-09-04T15:18:01.147389Z",
"updated_at": "2022-09-04T15:18:01.147404Z",
"structure_string": "Li8 Ti2 Mn2 O11\n1.0\n-5.140757 -8.798644 -0.041017\n-2.505230 4.361763 0.036933\n1.738720 -0.018163 -4.748977\nLi Mn O Ti\n8 2 11 2\ndirect\n0.994611 0.993058 0.487650 Li\n0.697953 0.694699 0.488661 Li\n0.155808 0.637492 0.490132 Li\n0.833616 0.352812 0.494687 Li\n0.521506 0.074993 0.527353 Li\n0.307849 0.291712 0.531836 Li\n0.753000 0.508565 0.995413 Li\n0.227005 0.474126 0.997105 Li\n0.081218 0.833128 0.007170 Mn\n0.592650 0.844099 0.990265 Mn\n0.782774 0.929513 0.219671 O\n0.964336 0.581730 0.228929 O\n0.614252 0.231326 0.232921 O\n0.111132 0.227128 0.237451 O\n0.313639 0.947508 0.261627 O\n0.713112 0.079274 0.740612 O\n0.877502 0.776779 0.746402 O\n0.386175 0.743472 0.760709 O\n0.038407 0.428545 0.768155 O\n0.219799 0.082821 0.799322 O\n0.526735 0.417188 0.801841 O\n0.911424 0.163975 0.976526 Ti\n0.408169 0.101906 0.987488 Ti\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"Ti"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.4416963658476862,
"density_atomic": 0.1090533970535936,
"volume": 210.9058554929453,
"volume_molar": 5.522194560377113,
"formula_full": "Li8 Ti2 Mn2 O11",
"formula_reduced": "Li8Ti2Mn2O11",
"formula_anonymous": "A2B2C8D11",
"formation_energy": -2.42957381637663,
"spacegroup": 1
},
{
"id": "oqmd-694344",
"created_at": "2022-09-04T15:18:01.150792Z",
"updated_at": "2022-09-04T15:18:01.150818Z",
"structure_string": "Li8 Mn2 Sb2 O11\n1.0\n-5.273291 -9.030525 -0.137790\n-2.495367 4.433330 0.023620\n1.697375 -0.022395 -4.814153\nLi Mn O Sb\n8 2 11 2\ndirect\n0.673951 0.651015 0.497035 Li\n0.500673 0.004538 0.500154 Li\n0.833257 0.345030 0.505496 Li\n0.986874 0.980753 0.509455 Li\n0.345930 0.332669 0.511773 Li\n0.168456 0.689578 0.515982 Li\n0.250012 0.509410 0.962860 Li\n0.747551 0.493390 0.990258 Li\n0.911778 0.163268 0.989835 Mn\n0.414321 0.161722 0.997337 Mn\n0.788513 0.917461 0.224405 O\n0.461831 0.568477 0.228047 O\n0.295568 0.922988 0.228122 O\n0.965571 0.548902 0.241195 O\n0.625202 0.229307 0.248023 O\n0.198493 0.074415 0.742425 O\n0.698110 0.060040 0.753226 O\n0.877763 0.767850 0.758858 O\n0.389274 0.772795 0.765531 O\n0.533193 0.416599 0.771118 O\n0.039338 0.444088 0.786846 O\n0.586661 0.839692 0.003620 Sb\n0.088132 0.877971 0.029001 Sb\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"Sb"
],
"chemical_system": "Li-Mn-O-Sb",
"density": 4.381143693732152,
"density_atomic": 0.1037460638283971,
"volume": 221.69515788130076,
"volume_molar": 5.804693245963549,
"formula_full": "Li8 Mn2 Sb2 O11",
"formula_reduced": "Li8Mn2Sb2O11",
"formula_anonymous": "A2B2C8D11",
"formation_energy": -2.01901063256913,
"spacegroup": 1
},
{
"id": "oqmd-694181",
"created_at": "2022-09-04T15:18:01.201399Z",
"updated_at": "2022-09-04T15:18:01.201425Z",
"structure_string": "Li8 La4 O11\n1.0\n-5.575680 -11.386927 -0.627583\n-2.672049 5.617854 -0.023835\n1.546853 -0.115051 -4.368905\nLa Li O\n4 8 11\ndirect\n0.423554 0.146211 0.074735 La\n0.941043 0.239379 0.076603 La\n0.077642 0.842684 0.893487 La\n0.570942 0.794968 0.982786 La\n0.775360 0.487815 0.054506 Li\n0.941143 0.934741 0.452822 Li\n0.223948 0.624889 0.472079 Li\n0.793529 0.377218 0.517664 Li\n0.305398 0.358018 0.519898 Li\n0.694937 0.623708 0.520143 Li\n0.559898 0.120524 0.601175 Li\n0.220900 0.487035 0.937853 Li\n0.218804 0.786861 0.166021 O\n0.765702 0.822684 0.205196 O\n0.625715 0.221556 0.252613 O\n0.131979 0.236838 0.255230 O\n0.948778 0.622938 0.330480 O\n0.508078 0.398735 0.604647 O\n0.047545 0.353189 0.636352 O\n0.400177 0.787127 0.713029 O\n0.732045 0.126007 0.768020 O\n0.859157 0.751866 0.786640 O\n0.291821 0.277668 0.921430 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"La",
"Li",
"O"
],
"chemical_system": "La-Li-O",
"density": 4.74483366366816,
"density_atomic": 0.08349220652067653,
"volume": 275.47481326061416,
"volume_molar": 7.21281783169623,
"formula_full": "Li8 La4 O11",
"formula_reduced": "Li8La4O11",
"formula_anonymous": "A4B8C11",
"formation_energy": -2.47029032585506,
"spacegroup": 1
},
{
"id": "oqmd-694233",
"created_at": "2022-09-04T15:18:01.133662Z",
"updated_at": "2022-09-04T15:18:01.133694Z",
"structure_string": "Li8 Sn4 O11\n1.0\n-5.325532 -9.214682 -0.023915\n-2.606571 4.574798 -0.013293\n1.765018 0.011783 -4.901829\nLi O Sn\n8 11 4\ndirect\n0.752526 0.493918 0.002354 Li\n0.995380 0.991573 0.494681 Li\n0.177760 0.667192 0.496549 Li\n0.828586 0.331726 0.499376 Li\n0.687737 0.653631 0.514090 Li\n0.312620 0.309538 0.514375 Li\n0.509171 0.044688 0.524657 Li\n0.234722 0.496815 0.964063 Li\n0.288794 0.924301 0.235118 O\n0.964810 0.581594 0.238822 O\n0.118415 0.236439 0.239112 O\n0.790598 0.916608 0.240785 O\n0.619852 0.224996 0.245560 O\n0.536047 0.419817 0.720553 O\n0.032809 0.416652 0.758892 O\n0.885552 0.767727 0.761142 O\n0.209887 0.082142 0.761821 O\n0.383260 0.783375 0.765174 O\n0.706897 0.065750 0.767073 O\n0.575925 0.810992 0.001947 Sn\n0.913771 0.163855 0.003217 Sn\n0.425562 0.200138 0.015835 Sn\n0.085035 0.835571 0.996936 Sn\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Li",
"O",
"Sn"
],
"chemical_system": "Li-O-Sn",
"density": 4.937257502452668,
"density_atomic": 0.09681386499084664,
"volume": 237.56927793528908,
"volume_molar": 6.220328834686404,
"formula_full": "Li8 Sn4 O11",
"formula_reduced": "Li8Sn4O11",
"formula_anonymous": "A4B8C11",
"formation_energy": -2.008748186177,
"spacegroup": 1
},
{
"id": "oqmd-694218",
"created_at": "2022-09-04T15:18:01.173920Z",
"updated_at": "2022-09-04T15:18:01.173949Z",
"structure_string": "Rb4 Li8 O11\n1.0\n-6.527326 -9.947313 1.020936\n-3.207906 4.928738 0.342495\n2.882894 0.076713 -5.150851\nLi O Rb\n8 11 4\ndirect\n0.400002 0.860115 0.398624 Li\n0.909987 0.842263 0.442100 Li\n0.415480 0.506131 0.516325 Li\n0.617063 0.566459 0.518666 Li\n0.920556 0.510144 0.563955 Li\n0.139087 0.606406 0.572647 Li\n0.641475 0.258412 0.662628 Li\n0.182834 0.320597 0.761832 Li\n0.490944 0.674086 0.314908 O\n0.007917 0.682972 0.374091 O\n0.745331 0.534238 0.406486 O\n0.251181 0.562810 0.419313 O\n0.942691 0.188932 0.464903 O\n0.474948 0.250666 0.514158 O\n0.592429 0.888432 0.632904 O\n0.109599 0.933174 0.680016 O\n0.802617 0.568304 0.701426 O\n0.316356 0.573510 0.701766 O\n0.059888 0.440803 0.765142 O\n0.645108 0.914727 0.132536 Rb\n0.153335 0.964868 0.192055 Rb\n0.422721 0.160819 0.927447 Rb\n0.908512 0.169924 0.946056 Rb\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Li",
"O",
"Rb"
],
"chemical_system": "Li-O-Rb",
"density": 3.1149673299010283,
"density_atomic": 0.07524543389447362,
"volume": 305.66638810609913,
"volume_molar": 8.003330499024864,
"formula_full": "Rb4 Li8 O11",
"formula_reduced": "Rb4Li8O11",
"formula_anonymous": "A4B8C11",
"formation_energy": -1.46198351281158,
"spacegroup": 1
},
{
"id": "oqmd-694144",
"created_at": "2022-09-04T15:18:01.138040Z",
"updated_at": "2022-09-04T15:18:01.138082Z",
"structure_string": "Li8 Cd4 O11\n1.0\n-5.373130 -9.216312 -0.091584\n-2.644330 4.583651 0.012546\n1.778022 -0.022302 -4.860203\nCd Li O\n4 8 11\ndirect\n0.914992 0.161172 0.003352 Cd\n0.081510 0.828604 0.004825 Cd\n0.416362 0.163909 0.991977 Cd\n0.584145 0.837877 0.997863 Cd\n0.665292 0.669572 0.495197 Li\n0.503240 0.000154 0.498173 Li\n0.831866 0.320461 0.501721 Li\n0.359678 0.358646 0.507369 Li\n0.172128 0.714077 0.519893 Li\n0.976327 0.952293 0.520116 Li\n0.256329 0.509130 0.946704 Li\n0.744728 0.494148 0.994690 Li\n0.448018 0.591013 0.236989 O\n0.629903 0.256509 0.262153 O\n0.285709 0.933090 0.264734 O\n0.802941 0.917780 0.269089 O\n0.973338 0.588373 0.278182 O\n0.359690 0.733256 0.700779 O\n0.697507 0.078024 0.737053 O\n0.547941 0.427706 0.737396 O\n0.046082 0.383171 0.745635 O\n0.199534 0.092358 0.755344 O\n0.872522 0.728240 0.763727 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Cd",
"Li",
"O"
],
"chemical_system": "Cd-Li-O",
"density": 4.73895805522939,
"density_atomic": 0.09636271409357561,
"volume": 238.68152963878987,
"volume_molar": 6.249451166508281,
"formula_full": "Li8 Cd4 O11",
"formula_reduced": "Li8Cd4O11",
"formula_anonymous": "A4B8C11",
"formation_energy": -1.31729101150723,
"spacegroup": 1
}
]
}