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{
"id": "oqmd-694311",
"created_at": "2022-09-04T15:18:00.190980Z",
"updated_at": "2022-09-04T15:18:00.191005Z",
"structure_string": "Li8 Mn2 Tc2 O11\n1.0\n-5.153716 -8.955319 -0.066467\n-2.521467 4.445525 0.018910\n1.716947 -0.017064 -4.734805\nLi Mn O Tc\n8 2 11 2\ndirect\n0.753792 0.512408 0.001613 Li\n0.840384 0.345277 0.497491 Li\n0.170175 0.648620 0.500759 Li\n0.702110 0.676978 0.501194 Li\n0.003483 0.008371 0.502793 Li\n0.495852 0.041215 0.513494 Li\n0.312431 0.307971 0.526731 Li\n0.230513 0.486475 0.978892 Li\n0.921224 0.172135 0.006371 Mn\n0.413561 0.154346 0.998378 Mn\n0.785402 0.928423 0.224099 O\n0.608712 0.231675 0.231085 O\n0.958722 0.573111 0.238063 O\n0.297108 0.936770 0.239568 O\n0.132346 0.244319 0.256244 O\n0.686692 0.039363 0.715698 O\n0.379720 0.741290 0.754284 O\n0.032649 0.411864 0.764633 O\n0.888872 0.776598 0.770890 O\n0.531472 0.416229 0.776876 O\n0.220389 0.087624 0.782904 O\n0.084993 0.837801 0.008774 Tc\n0.586973 0.846506 0.975710 Tc\n",
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"density_atomic": 0.10667631569891446,
"volume": 215.6054963963669,
"volume_molar": 5.645246295341714,
"formula_full": "Li8 Mn2 Tc2 O11",
"formula_reduced": "Li8Mn2Tc2O11",
"formula_anonymous": "A2B2C8D11",
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"spacegroup": 1
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{
"id": "oqmd-694128",
"created_at": "2022-09-04T15:18:00.601598Z",
"updated_at": "2022-09-04T15:18:00.601624Z",
"structure_string": "Li8 Al4 O11\n1.0\n-4.916438 -8.501487 -0.039897\n-2.466268 4.255428 -0.010673\n1.642145 -0.006583 -4.632743\nAl Li O\n4 8 11\ndirect\n0.579695 0.835731 0.001682 Al\n0.416736 0.170336 0.003349 Al\n0.894028 0.156477 0.973912 Al\n0.084935 0.784368 0.975052 Al\n0.750274 0.502380 0.003720 Li\n0.826554 0.331281 0.490607 Li\n0.660947 0.650596 0.491209 Li\n0.500760 0.001567 0.503221 Li\n0.182833 0.709820 0.510067 Li\n0.989747 0.978802 0.514347 Li\n0.350062 0.359559 0.516464 Li\n0.253266 0.500429 0.965682 Li\n0.457529 0.575642 0.225953 O\n0.788986 0.930889 0.227100 O\n0.974913 0.561878 0.229578 O\n0.610763 0.226249 0.230282 O\n0.282971 0.939653 0.230762 O\n0.033664 0.396788 0.761115 O\n0.703185 0.065952 0.761614 O\n0.385352 0.777232 0.767453 O\n0.210006 0.074100 0.778841 O\n0.538506 0.431388 0.781477 O\n0.912175 0.814657 0.828309 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Al",
"Li",
"O"
],
"chemical_system": "Al-Li-O",
"density": 2.8982320673929642,
"density_atomic": 0.1182603641210413,
"volume": 194.48612534677423,
"volume_molar": 5.092273142196862,
"formula_full": "Li8 Al4 O11",
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"formula_anonymous": "A4B8C11",
"formation_energy": -2.46504200933332,
"spacegroup": 1
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{
"id": "oqmd-694465",
"created_at": "2022-09-04T15:18:00.100256Z",
"updated_at": "2022-09-04T15:18:00.100284Z",
"structure_string": "Co4 O11\n1.0\n-4.788455 -8.284372 0.065863\n-2.365541 4.125577 0.028573\n1.676737 0.007940 -4.182483\nCo O\n4 11\ndirect\n0.920865 0.171661 0.004372 Co\n0.083400 0.835389 0.004541 Co\n0.597598 0.868296 0.970008 Co\n0.406812 0.126437 0.980936 Co\n0.788830 0.944759 0.230772 O\n0.604517 0.200931 0.236784 O\n0.114915 0.232689 0.237050 O\n0.976516 0.587478 0.241233 O\n0.299761 0.970130 0.243839 O\n0.708214 0.055029 0.734888 O\n0.029763 0.421187 0.770175 O\n0.385398 0.747313 0.770651 O\n0.887204 0.775285 0.772397 O\n0.206629 0.063598 0.774812 O\n0.521422 0.418866 0.800252 O\n",
"nsites": 15,
"nelements": 2,
"elements": [
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"density": 4.1755195076602165,
"density_atomic": 0.09161027687119201,
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"volume_molar": 6.573651958794304,
"formula_full": "Co4 O11",
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"formula_anonymous": "A4B11",
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"spacegroup": 1
},
{
"id": "oqmd-694348",
"created_at": "2022-09-04T15:18:00.011382Z",
"updated_at": "2022-09-04T15:18:00.011409Z",
"structure_string": "Li8 Mn2 Os2 O11\n1.0\n-5.129226 -9.021538 -0.056371\n-2.448055 4.444091 0.014161\n1.688187 -0.000658 -4.772141\nLi Mn O Os\n8 2 11 2\ndirect\n0.171198 0.657119 0.497543 Li\n0.835835 0.334469 0.499392 Li\n0.001782 0.004174 0.500721 Li\n0.689687 0.660437 0.504693 Li\n0.500490 0.032157 0.523893 Li\n0.318255 0.324572 0.524374 Li\n0.237613 0.502302 0.974003 Li\n0.751764 0.495923 0.996135 Li\n0.422443 0.185096 0.991743 Mn\n0.910581 0.158669 0.998646 Mn\n0.786602 0.915597 0.231124 O\n0.961358 0.579832 0.233381 O\n0.290621 0.946477 0.233669 O\n0.132231 0.245361 0.246110 O\n0.618620 0.209393 0.250658 O\n0.683643 0.016736 0.720016 O\n0.540187 0.427668 0.759776 O\n0.202301 0.078195 0.760509 O\n0.035561 0.427228 0.762556 O\n0.385122 0.762389 0.765061 O\n0.888011 0.763768 0.770528 O\n0.086724 0.844200 0.003907 Os\n0.583340 0.833775 0.005644 Os\n",
"nsites": 23,
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"elements": [
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"O",
"Os"
],
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"density": 5.591328236188478,
"density_atomic": 0.10728580384509041,
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"formula_full": "Li8 Mn2 Os2 O11",
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"formula_anonymous": "A2B2C8D11",
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{
"id": "oqmd-3975",
"created_at": "2022-09-04T15:17:55.898567Z",
"updated_at": "2022-09-04T15:17:55.898595Z",
"structure_string": "U2 P8 O24\n1.0\n8.224640 0.029236 -0.020010\n-0.119056 8.366257 -0.032684\n-4.029988 -4.199115 6.424588\nO P U\n24 8 2\ndirect\n0.488118 0.347347 0.025240 O\n0.627852 0.787221 0.027157 O\n0.816133 0.513094 0.040627 O\n0.350599 0.639499 0.041319 O\n0.961666 0.252563 0.264790 O\n0.432195 0.138119 0.268500 O\n0.254148 0.416881 0.281391 O\n0.136441 0.989203 0.296758 O\n0.243594 0.739511 0.355535 O\n0.845866 0.532555 0.423403 O\n0.649045 0.969610 0.424142 O\n0.793865 0.232850 0.429653 O\n0.993319 0.861048 0.436403 O\n0.560156 0.667663 0.439197 O\n0.120763 0.460564 0.653674 O\n0.658988 0.307859 0.654465 O\n0.421225 0.698056 0.655678 O\n0.340841 0.071893 0.659043 O\n0.210788 0.063573 0.868536 O\n0.778983 0.881155 0.873741 O\n0.880014 0.191251 0.874890 O\n0.017914 0.456269 0.879158 O\n0.076134 0.762185 0.887668 O\n0.549110 0.040903 0.958406 O\n0.376704 0.619855 0.425070 P\n0.162185 0.914146 0.428302 P\n0.620211 0.147673 0.429123 P\n0.923978 0.374210 0.429371 P\n0.845010 0.366932 0.876925 P\n0.148118 0.597427 0.878757 P\n0.608560 0.848779 0.886183 P\n0.389189 0.137900 0.886741 P\n0.093121 0.085277 0.073488 U\n0.673870 0.666932 0.236473 U\n",
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"elements": [
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"density": 4.17820320404402,
"density_atomic": 0.07722268136625587,
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"volume_molar": 7.798409293039008,
"formula_full": "U2 P8 O24",
"formula_reduced": "U(PO3)4",
"formula_anonymous": "AB4C12",
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"spacegroup": 1
},
{
"id": "oqmd-23810",
"created_at": "2022-09-04T15:17:56.841988Z",
"updated_at": "2022-09-04T15:17:56.842016Z",
"structure_string": "Ni6 As6 O21\n1.0\n19.256521 -0.001689 0.019113\n-3.170645 4.210031 0.002638\n-7.485754 0.084309 4.613358\nAs Ni O\n6 6 21\ndirect\n0.210117 0.011741 0.383665 As\n0.547394 0.002981 0.397502 As\n0.874135 0.983006 0.429604 As\n0.112908 0.036510 0.560719 As\n0.462112 0.016809 0.596542 As\n0.786648 0.945605 0.627736 As\n0.773072 0.646686 0.015381 Ni\n0.901881 0.427051 0.936859 Ni\n0.230311 0.385553 0.979254 Ni\n0.438967 0.641439 0.987252 Ni\n0.115549 0.636717 0.989403 Ni\n0.561853 0.379121 0.993114 Ni\n0.747947 0.704695 0.177867 O\n0.535730 0.340714 0.199855 O\n0.107477 0.676800 0.204753 O\n0.220846 0.356953 0.208151 O\n0.431471 0.664337 0.213272 O\n0.301089 0.016096 0.242481 O\n0.947491 0.063989 0.247854 O\n0.632969 0.990366 0.262596 O\n0.864651 0.340111 0.325246 O\n0.116455 0.011474 0.374357 O\n0.840913 0.787716 0.609094 O\n0.557707 0.012683 0.610216 O\n0.720926 0.017944 0.700653 O\n0.046786 0.003262 0.723824 O\n0.374691 0.013642 0.732794 O\n0.239029 0.373777 0.757805 O\n0.453085 0.666038 0.769629 O\n0.567015 0.358287 0.770724 O\n0.142398 0.706184 0.779431 O\n0.922718 0.299932 0.796919 O\n0.801250 0.614832 0.850490 O\n",
"nsites": 33,
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"elements": [
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"density": 5.043459760481249,
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"volume": 374.57575902373225,
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"formula_full": "Ni6 As6 O21",
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{
"id": "oqmd-114774",
"created_at": "2022-09-04T15:17:57.718133Z",
"updated_at": "2022-09-04T15:17:57.718157Z",
"structure_string": "Li3 V1 H16 O12\n1.0\n5.966808 -0.269457 -0.292919\n-0.168101 5.560036 -0.489925\n-0.299755 -0.454488 7.187601\nH Li O V\n16 3 12 1\ndirect\n0.323741 0.189484 0.085993 H\n0.840102 0.675594 0.140584 H\n0.531466 0.094779 0.246651 H\n0.636243 0.359742 0.301479 H\n0.205218 0.490227 0.310712 H\n0.990017 0.611104 0.343356 H\n0.591111 0.701457 0.401923 H\n0.760916 0.778788 0.607508 H\n0.113102 0.949380 0.625364 H\n0.045537 0.622944 0.625458 H\n0.124225 0.230895 0.645262 H\n0.484369 0.682118 0.690304 H\n0.512327 0.454016 0.813213 H\n0.787991 0.278286 0.849063 H\n0.528110 0.151055 0.904201 H\n0.082803 0.222031 0.928818 H\n0.627586 0.834771 0.021555 Li\n0.960111 0.118791 0.333244 Li\n0.496209 0.099158 0.557874 Li\n0.366269 0.021476 0.049272 O\n0.943877 0.818837 0.131526 O\n0.339217 0.512528 0.144114 O\n0.577470 0.597700 0.205302 O\n0.642131 0.195948 0.346504 O\n0.068007 0.478136 0.386590 O\n0.604300 0.783138 0.543670 O\n0.166743 0.092872 0.555731 O\n0.013823 0.761143 0.719555 O\n0.609212 0.225815 0.808633 O\n0.447921 0.623439 0.813884 O\n0.010119 0.350851 0.876077 O\n0.172034 0.693540 0.964192 V\n",
"nsites": 32,
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"elements": [
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"density": 1.9672404640894452,
"density_atomic": 0.13545022476193916,
"volume": 236.24914654989811,
"volume_molar": 4.446017546729234,
"formula_full": "Li3 V1 H16 O12",
"formula_reduced": "Li3V(H4O3)4",
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},
{
"id": "oqmd-694187",
"created_at": "2022-09-04T15:17:58.166936Z",
"updated_at": "2022-09-04T15:17:58.166957Z",
"structure_string": "Li8 Mn4 O11\n1.0\n-4.996779 -8.622064 0.020567\n-2.487982 4.305082 0.000131\n1.702418 0.007885 -4.699022\nLi Mn O\n8 4 11\ndirect\n0.996714 0.998084 0.492360 Li\n0.830627 0.331900 0.495677 Li\n0.171740 0.657485 0.497561 Li\n0.692240 0.670305 0.510179 Li\n0.313197 0.306681 0.528602 Li\n0.506787 0.044749 0.528746 Li\n0.234858 0.492768 0.977773 Li\n0.750603 0.501705 0.999484 Li\n0.083136 0.836511 0.003254 Mn\n0.586029 0.840262 0.986193 Mn\n0.916353 0.171345 0.993720 Mn\n0.411947 0.148180 0.999622 Mn\n0.789242 0.933558 0.220394 O\n0.965037 0.577724 0.224981 O\n0.113048 0.226788 0.230819 O\n0.287675 0.933136 0.237724 O\n0.607590 0.220828 0.239496 O\n0.721255 0.080931 0.744969 O\n0.384357 0.739650 0.749207 O\n0.892156 0.783616 0.769582 O\n0.036622 0.431840 0.772837 O\n0.210762 0.075552 0.784128 O\n0.532458 0.419678 0.785188 O\n",
"nsites": 23,
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"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 3.7146292008929027,
"density_atomic": 0.11401298039969933,
"volume": 201.73141618935045,
"volume_molar": 5.281978191332223,
"formula_full": "Li8 Mn4 O11",
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"formula_anonymous": "A4B8C11",
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"spacegroup": 1
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{
"id": "oqmd-694177",
"created_at": "2022-09-04T15:17:58.173397Z",
"updated_at": "2022-09-04T15:17:58.173432Z",
"structure_string": "Li8 Ir4 O11\n1.0\n-5.179691 -8.760158 -0.029070\n-2.519146 4.340096 -0.008073\n1.712639 0.009981 -4.785221\nIr Li O\n4 8 11\ndirect\n0.077232 0.855943 0.001228 Ir\n0.423509 0.212434 0.007846 Ir\n0.571414 0.791353 0.012507 Ir\n0.921997 0.149706 0.998995 Ir\n0.828987 0.318999 0.492050 Li\n0.675038 0.651158 0.494167 Li\n0.996508 0.994607 0.494388 Li\n0.172237 0.677735 0.512664 Li\n0.324332 0.334166 0.512742 Li\n0.509656 0.015380 0.522835 Li\n0.247518 0.520067 0.987527 Li\n0.747786 0.478215 0.989382 Li\n0.956508 0.558313 0.224752 O\n0.286678 0.953836 0.225094 O\n0.608547 0.204872 0.233409 O\n0.788164 0.898686 0.235973 O\n0.134703 0.280443 0.259142 O\n0.870671 0.732773 0.734859 O\n0.542164 0.411453 0.740321 O\n0.382571 0.759599 0.764564 O\n0.212164 0.106919 0.767130 O\n0.717436 0.065361 0.772200 O\n0.042988 0.447558 0.775913 O\n",
"nsites": 23,
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"elements": [
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],
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"density": 7.780299175721432,
"density_atomic": 0.10772238356062735,
"volume": 213.51179986706612,
"volume_molar": 5.590426577045311,
"formula_full": "Li8 Ir4 O11",
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"formula_anonymous": "A4B8C11",
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"spacegroup": 1
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{
"id": "oqmd-694161",
"created_at": "2022-09-04T15:17:58.375845Z",
"updated_at": "2022-09-04T15:17:58.375876Z",
"structure_string": "Li8 Fe4 O11\n1.0\n-5.056790 -8.754841 -0.044828\n-2.486661 4.353852 0.021183\n1.701484 -0.015801 -4.718416\nFe Li O\n4 8 11\ndirect\n0.921236 0.171357 0.003665 Fe\n0.082821 0.838714 0.012700 Fe\n0.594054 0.856897 0.962863 Fe\n0.409697 0.126036 0.991644 Fe\n0.702181 0.691087 0.488357 Li\n0.996371 0.009155 0.498438 Li\n0.834294 0.335652 0.500278 Li\n0.168386 0.647310 0.501718 Li\n0.504176 0.052601 0.519291 Li\n0.312351 0.305966 0.530975 Li\n0.232969 0.484629 0.987072 Li\n0.749609 0.504293 0.990973 Li\n0.788864 0.933830 0.217316 O\n0.603828 0.229498 0.229739 O\n0.959633 0.560050 0.233418 O\n0.302485 0.943785 0.242080 O\n0.122377 0.236636 0.253972 O\n0.700061 0.059817 0.719181 O\n0.379027 0.741687 0.757424 O\n0.887362 0.785683 0.766491 O\n0.031248 0.409139 0.775331 O\n0.222609 0.075839 0.789671 O\n0.524244 0.410412 0.798900 O\n",
"nsites": 23,
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"elements": [
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],
"chemical_system": "Fe-Li-O",
"density": 3.6559400307779133,
"density_atomic": 0.11131675262170025,
"volume": 206.61759760602598,
"volume_molar": 5.409914157724033,
"formula_full": "Li8 Fe4 O11",
"formula_reduced": "Li8Fe4O11",
"formula_anonymous": "A4B8C11",
"formation_energy": -1.88061327514449,
"spacegroup": 1
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{
"id": "oqmd-694162",
"created_at": "2022-09-04T15:17:58.488798Z",
"updated_at": "2022-09-04T15:17:58.488817Z",
"structure_string": "Li8 Fe4 O11\n1.0\n-5.023999 -8.715971 -0.082720\n-2.487126 4.343627 -0.004047\n1.654438 -0.015664 -4.726634\nFe Li O\n4 8 11\ndirect\n0.579438 0.831650 0.002652 Fe\n0.897070 0.148545 0.984537 Fe\n0.081348 0.797574 0.984823 Fe\n0.415889 0.162257 0.994311 Fe\n0.750600 0.506357 0.008321 Li\n0.664776 0.659074 0.489914 Li\n0.829550 0.327550 0.497164 Li\n0.503772 0.992216 0.500388 Li\n0.356566 0.371172 0.510203 Li\n0.175776 0.710495 0.514416 Li\n0.987644 0.972608 0.515750 Li\n0.255734 0.508698 0.961498 Li\n0.463046 0.589326 0.225762 O\n0.612868 0.213830 0.232133 O\n0.975524 0.589609 0.234056 O\n0.276278 0.937852 0.237317 O\n0.801435 0.934335 0.248791 O\n0.377420 0.767355 0.742618 O\n0.039851 0.400355 0.761748 O\n0.701545 0.063312 0.766806 O\n0.542099 0.446652 0.773944 O\n0.199162 0.069742 0.783480 O\n0.896809 0.767831 0.791684 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Fe",
"Li",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.662297360570184,
"density_atomic": 0.11151032180004099,
"volume": 206.25893306310542,
"volume_molar": 5.400523164841038,
"formula_full": "Li8 Fe4 O11",
"formula_reduced": "Li8Fe4O11",
"formula_anonymous": "A4B8C11",
"formation_energy": -1.86935901297058,
"spacegroup": 1
},
{
"id": "oqmd-694196",
"created_at": "2022-09-04T15:17:58.547734Z",
"updated_at": "2022-09-04T15:17:58.547756Z",
"structure_string": "Li8 Nd4 O11\n1.0\n-5.427765 -11.118977 -0.346337\n-2.665425 5.526840 -0.104782\n1.593079 -0.017861 -4.682822\nLi Nd O\n8 4 11\ndirect\n0.233199 0.501245 0.058542 Li\n0.939401 0.893980 0.410792 Li\n0.802974 0.372595 0.479681 Li\n0.696292 0.608466 0.495356 Li\n0.194672 0.608752 0.500370 Li\n0.553240 0.089587 0.548502 Li\n0.273222 0.357914 0.567115 Li\n0.762236 0.484472 0.995728 Li\n0.918905 0.185564 0.005272 Nd\n0.562309 0.773961 0.951869 Nd\n0.086659 0.881229 0.972809 Nd\n0.424783 0.122523 0.994606 Nd\n0.755125 0.824861 0.214405 O\n0.620749 0.202848 0.222835 O\n0.249825 0.833219 0.228283 O\n0.939109 0.575775 0.244964 O\n0.102727 0.219147 0.288781 O\n0.539921 0.399469 0.667287 O\n0.394047 0.775018 0.680365 O\n0.720126 0.110554 0.733664 O\n0.878374 0.769333 0.739685 O\n0.100461 0.520437 0.798870 O\n0.310408 0.317107 0.942538 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Li",
"Nd",
"O"
],
"chemical_system": "Li-Nd-O",
"density": 4.724549082684879,
"density_atomic": 0.08094029323150813,
"volume": 284.1600775304166,
"volume_molar": 7.44022602287253,
"formula_full": "Li8 Nd4 O11",
"formula_reduced": "Li8Nd4O11",
"formula_anonymous": "A4B8C11",
"formation_energy": -2.44329541889853,
"spacegroup": 1
}
]
}