HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 1013513,
"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=15",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=13",
"results": [
{
"id": "oqmd-1101055",
"created_at": "2022-09-04T15:34:11.395541Z",
"updated_at": "2022-09-04T15:34:11.395581Z",
"structure_string": "Nd16 Si16 H16 O64\n1.0\n7.867294 0.000000 0.000000\n0.000000 9.035135 0.000000\n0.000000 0.000000 17.717547\nH Nd O Si\n16 16 64 16\ndirect\n0.942630 0.135009 0.002945 H\n0.557370 0.635008 0.002945 H\n0.801137 0.408903 0.217566 H\n0.698863 0.908902 0.217566 H\n0.301138 0.408903 0.282435 H\n0.198864 0.908902 0.282435 H\n0.442631 0.135009 0.497055 H\n0.057369 0.635008 0.497055 H\n0.942630 0.364992 0.502945 H\n0.557370 0.864992 0.502945 H\n0.801137 0.091098 0.717565 H\n0.698863 0.591098 0.717565 H\n0.301138 0.091098 0.782434 H\n0.198864 0.591098 0.782434 H\n0.442631 0.364992 0.997055 H\n0.057369 0.864992 0.997055 H\n0.634930 0.184876 0.117216 Nd\n0.865069 0.684875 0.117216 Nd\n0.126178 0.325428 0.125013 Nd\n0.373824 0.825428 0.125013 Nd\n0.626177 0.325428 0.374987 Nd\n0.873823 0.825428 0.374987 Nd\n0.134931 0.184876 0.382784 Nd\n0.365070 0.684875 0.382784 Nd\n0.634930 0.315124 0.617216 Nd\n0.865069 0.815125 0.617216 Nd\n0.126178 0.174572 0.625013 Nd\n0.373824 0.674572 0.625013 Nd\n0.626177 0.174572 0.874987 Nd\n0.873823 0.674572 0.874987 Nd\n0.134931 0.315124 0.882784 Nd\n0.365070 0.815125 0.882784 Nd\n0.280320 0.392459 0.001042 O\n0.219682 0.892459 0.001042 O\n0.076807 0.169993 0.006845 O\n0.423193 0.669993 0.006845 O\n0.848426 0.389796 0.074084 O\n0.651573 0.889796 0.074084 O\n0.350741 0.099171 0.084887 O\n0.149260 0.599170 0.084887 O\n0.412901 0.373595 0.151068 O\n0.087099 0.873595 0.151068 O\n0.920904 0.134518 0.167081 O\n0.579097 0.634517 0.167081 O\n0.553737 0.002598 0.209522 O\n0.946263 0.502598 0.209522 O\n0.682699 0.358367 0.225436 O\n0.817301 0.858366 0.225436 O\n0.182698 0.358367 0.274564 O\n0.317301 0.858366 0.274564 O\n0.053736 0.002598 0.290478 O\n0.446263 0.502598 0.290478 O\n0.420903 0.134518 0.332920 O\n0.079096 0.634517 0.332920 O\n0.912901 0.373595 0.348933 O\n0.587100 0.873595 0.348933 O\n0.850740 0.099171 0.415113 O\n0.649260 0.599170 0.415113 O\n0.348426 0.389796 0.425916 O\n0.151573 0.889796 0.425916 O\n0.576807 0.169993 0.493156 O\n0.923193 0.669993 0.493156 O\n0.780320 0.392459 0.498958 O\n0.719681 0.892459 0.498958 O\n0.280320 0.107540 0.501041 O\n0.219682 0.607540 0.501041 O\n0.076807 0.330007 0.506844 O\n0.423193 0.830006 0.506844 O\n0.848426 0.110203 0.574083 O\n0.651573 0.610203 0.574083 O\n0.350741 0.400830 0.584887 O\n0.149260 0.900830 0.584887 O\n0.412901 0.126405 0.651068 O\n0.087099 0.626406 0.651068 O\n0.920904 0.365482 0.667080 O\n0.579097 0.865482 0.667080 O\n0.553737 0.497403 0.709522 O\n0.946263 0.997402 0.709522 O\n0.682699 0.141634 0.725436 O\n0.817301 0.641634 0.725436 O\n0.182698 0.141634 0.774564 O\n0.317301 0.641634 0.774564 O\n0.053736 0.497403 0.790478 O\n0.446263 0.997402 0.790478 O\n0.420903 0.365482 0.832919 O\n0.079096 0.865482 0.832919 O\n0.912901 0.126405 0.848932 O\n0.587100 0.626406 0.848932 O\n0.850740 0.400830 0.915113 O\n0.649260 0.900830 0.915113 O\n0.348426 0.110203 0.925917 O\n0.151573 0.610203 0.925917 O\n0.576807 0.330007 0.993156 O\n0.923193 0.830006 0.993156 O\n0.780320 0.107540 0.998958 O\n0.719681 0.607540 0.998958 O\n0.253956 0.070717 0.004964 Si\n0.246044 0.570718 0.004964 Si\n0.524091 0.479579 0.205532 Si\n0.975909 0.979578 0.205532 Si\n0.024091 0.479579 0.294469 Si\n0.475908 0.979578 0.294469 Si\n0.753956 0.070717 0.495036 Si\n0.746043 0.570718 0.495036 Si\n0.253956 0.429282 0.504964 Si\n0.246044 0.929282 0.504964 Si\n0.524091 0.020421 0.705532 Si\n0.975909 0.520422 0.705532 Si\n0.024091 0.020421 0.794468 Si\n0.475908 0.520422 0.794468 Si\n0.753956 0.429282 0.995036 Si\n0.746043 0.929282 0.995036 Si\n",
"nsites": 112,
"nelements": 4,
"elements": [
"H",
"Nd",
"O",
"Si"
],
"chemical_system": "H-Nd-O-Si",
"density": 5.006839418235342,
"density_atomic": 0.08893125131176306,
"volume": 1259.399798698049,
"volume_molar": 6.771681125781532,
"formula_full": "Nd16 Si16 H16 O64",
"formula_reduced": "NdSiHO4",
"formula_anonymous": "ABCD4",
"formation_energy": -2.93609085661774,
"spacegroup": 61
},
{
"id": "oqmd-1101031",
"created_at": "2022-09-04T15:34:07.917806Z",
"updated_at": "2022-09-04T15:34:07.917834Z",
"structure_string": "Gd16 Si16 H16 O64\n1.0\n7.718274 0.000000 0.000000\n0.000000 8.962711 0.000000\n0.000000 0.000000 17.389656\nGd H O Si\n16 16 64 16\ndirect\n0.635677 0.188069 0.118128 Gd\n0.864321 0.688070 0.118128 Gd\n0.117855 0.332097 0.124537 Gd\n0.382145 0.832096 0.124537 Gd\n0.617854 0.332097 0.375463 Gd\n0.882145 0.832096 0.375463 Gd\n0.135678 0.188069 0.381871 Gd\n0.364322 0.688070 0.381871 Gd\n0.635677 0.311931 0.618128 Gd\n0.864321 0.811931 0.618128 Gd\n0.117855 0.167905 0.624537 Gd\n0.382145 0.667904 0.624537 Gd\n0.617854 0.167905 0.875464 Gd\n0.882145 0.667904 0.875464 Gd\n0.135678 0.311931 0.881871 Gd\n0.364322 0.811931 0.881871 Gd\n0.939463 0.135648 0.006674 H\n0.560537 0.635647 0.006674 H\n0.796229 0.407746 0.217899 H\n0.703770 0.907747 0.217899 H\n0.296229 0.407746 0.282102 H\n0.203771 0.907747 0.282102 H\n0.439464 0.135648 0.493325 H\n0.060537 0.635647 0.493325 H\n0.939463 0.364354 0.506674 H\n0.560537 0.864353 0.506674 H\n0.796229 0.092253 0.717899 H\n0.703770 0.592253 0.717899 H\n0.296229 0.092253 0.782101 H\n0.203771 0.592253 0.782101 H\n0.439464 0.364354 0.993326 H\n0.060537 0.864353 0.993326 H\n0.775269 0.108292 0.001135 O\n0.724732 0.608291 0.001135 O\n0.076331 0.170561 0.011679 O\n0.423670 0.670560 0.011679 O\n0.841248 0.383238 0.077168 O\n0.658754 0.883238 0.077168 O\n0.366204 0.093117 0.083595 O\n0.133798 0.593117 0.083595 O\n0.406303 0.374699 0.148435 O\n0.093698 0.874699 0.148435 O\n0.921179 0.137543 0.166487 O\n0.578822 0.637544 0.166487 O\n0.560395 0.006565 0.209138 O\n0.939605 0.506564 0.209138 O\n0.676252 0.355656 0.226588 O\n0.823746 0.855655 0.226588 O\n0.176253 0.355656 0.273412 O\n0.323747 0.855655 0.273412 O\n0.060394 0.006565 0.290861 O\n0.439606 0.506564 0.290861 O\n0.421178 0.137543 0.333513 O\n0.078822 0.637544 0.333513 O\n0.906302 0.374699 0.351565 O\n0.593698 0.874699 0.351565 O\n0.866203 0.093117 0.416406 O\n0.633797 0.593117 0.416406 O\n0.341247 0.383238 0.422831 O\n0.158753 0.883238 0.422831 O\n0.576331 0.170561 0.488321 O\n0.923670 0.670560 0.488321 O\n0.275268 0.108292 0.498864 O\n0.224732 0.608291 0.498864 O\n0.775269 0.391707 0.501135 O\n0.724732 0.891708 0.501135 O\n0.076331 0.329440 0.511679 O\n0.423670 0.829440 0.511679 O\n0.841248 0.116762 0.577168 O\n0.658754 0.616762 0.577168 O\n0.366204 0.406882 0.583595 O\n0.133798 0.906883 0.583595 O\n0.406303 0.125301 0.648435 O\n0.093698 0.625302 0.648435 O\n0.921179 0.362457 0.666488 O\n0.578822 0.862457 0.666488 O\n0.560395 0.493434 0.709138 O\n0.939605 0.993436 0.709138 O\n0.676252 0.144345 0.726588 O\n0.823746 0.644344 0.726588 O\n0.176253 0.144345 0.773412 O\n0.323747 0.644344 0.773412 O\n0.060394 0.493434 0.790862 O\n0.439606 0.993436 0.790862 O\n0.421178 0.362457 0.833512 O\n0.078822 0.862457 0.833512 O\n0.906302 0.125301 0.851565 O\n0.593698 0.625302 0.851565 O\n0.866203 0.406882 0.916405 O\n0.633797 0.906883 0.916405 O\n0.341247 0.116762 0.922831 O\n0.158753 0.616762 0.922831 O\n0.576331 0.329440 0.988321 O\n0.923670 0.829440 0.988321 O\n0.275268 0.391707 0.998865 O\n0.224732 0.891708 0.998865 O\n0.256030 0.071379 0.004787 Si\n0.243970 0.571380 0.004787 Si\n0.518707 0.481459 0.204487 Si\n0.981293 0.981460 0.204487 Si\n0.018706 0.481459 0.295514 Si\n0.481293 0.981460 0.295514 Si\n0.756030 0.071379 0.495213 Si\n0.743971 0.571380 0.495213 Si\n0.256030 0.428620 0.504787 Si\n0.243970 0.928620 0.504787 Si\n0.518707 0.018541 0.704486 Si\n0.981293 0.518541 0.704486 Si\n0.018706 0.018541 0.795514 Si\n0.481293 0.518541 0.795514 Si\n0.756030 0.428620 0.995213 Si\n0.743971 0.928620 0.995213 Si\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Gd",
"H",
"O",
"Si"
],
"chemical_system": "Gd-H-O-Si",
"density": 5.529050496083125,
"density_atomic": 0.09310380853913096,
"volume": 1202.9583081225628,
"volume_molar": 6.468200232076361,
"formula_full": "Gd16 Si16 H16 O64",
"formula_reduced": "GdSiHO4",
"formula_anonymous": "ABCD4",
"formation_energy": -2.9471746943856,
"spacegroup": 61
},
{
"id": "oqmd-1101061",
"created_at": "2022-09-04T15:34:27.893200Z",
"updated_at": "2022-09-04T15:34:27.893228Z",
"structure_string": "Ho16 Si16 H16 O64\n1.0\n7.646573 0.000000 0.000000\n0.000000 8.932908 0.000000\n0.000000 0.000000 17.259723\nH Ho O Si\n16 16 64 16\ndirect\n0.937616 0.135309 0.010766 H\n0.562384 0.635308 0.010766 H\n0.790521 0.405942 0.217886 H\n0.709479 0.905942 0.217886 H\n0.290521 0.405942 0.282113 H\n0.209479 0.905942 0.282113 H\n0.437616 0.135309 0.489234 H\n0.062384 0.635308 0.489234 H\n0.937616 0.364692 0.510766 H\n0.562384 0.864690 0.510766 H\n0.790521 0.094058 0.717887 H\n0.709479 0.594057 0.717887 H\n0.290521 0.094058 0.782113 H\n0.209479 0.594057 0.782113 H\n0.437616 0.364692 0.989234 H\n0.062384 0.864690 0.989234 H\n0.638240 0.187670 0.118883 Ho\n0.861760 0.687670 0.118883 Ho\n0.109181 0.336445 0.124715 Ho\n0.390820 0.836444 0.124715 Ho\n0.609180 0.336445 0.375285 Ho\n0.890820 0.836444 0.375285 Ho\n0.138240 0.187670 0.381117 Ho\n0.361759 0.687670 0.381117 Ho\n0.638240 0.312331 0.618882 Ho\n0.861760 0.812330 0.618882 Ho\n0.109181 0.163555 0.624715 Ho\n0.390820 0.663555 0.624715 Ho\n0.609180 0.163555 0.875285 Ho\n0.890820 0.663555 0.875285 Ho\n0.138240 0.312331 0.881117 Ho\n0.361759 0.812330 0.881117 Ho\n0.776934 0.107096 0.004141 O\n0.723066 0.607097 0.004141 O\n0.078528 0.171990 0.017517 O\n0.421472 0.671991 0.017517 O\n0.833584 0.377296 0.079156 O\n0.666416 0.877297 0.079156 O\n0.382084 0.086013 0.080377 O\n0.117917 0.586014 0.080377 O\n0.398161 0.374926 0.147143 O\n0.101839 0.874926 0.147143 O\n0.922013 0.137906 0.167158 O\n0.577987 0.637905 0.167158 O\n0.565647 0.007109 0.208984 O\n0.934352 0.507108 0.208984 O\n0.670040 0.353097 0.226555 O\n0.829960 0.853096 0.226555 O\n0.170040 0.353097 0.273446 O\n0.329961 0.853096 0.273446 O\n0.065648 0.007109 0.291016 O\n0.434353 0.507108 0.291016 O\n0.422014 0.137906 0.332842 O\n0.077987 0.637905 0.332842 O\n0.898162 0.374926 0.352858 O\n0.601838 0.874926 0.352858 O\n0.882083 0.086013 0.419622 O\n0.617917 0.586014 0.419622 O\n0.333585 0.377296 0.420845 O\n0.166416 0.877297 0.420845 O\n0.578528 0.171990 0.482482 O\n0.921472 0.671991 0.482482 O\n0.276933 0.107096 0.495858 O\n0.223067 0.607097 0.495858 O\n0.776934 0.392902 0.504142 O\n0.723066 0.892903 0.504142 O\n0.078528 0.328010 0.517518 O\n0.421472 0.828010 0.517518 O\n0.833584 0.122705 0.579156 O\n0.666416 0.622704 0.579156 O\n0.382084 0.413987 0.580377 O\n0.117917 0.913986 0.580377 O\n0.398161 0.125075 0.647143 O\n0.101839 0.625074 0.647143 O\n0.922013 0.362094 0.667158 O\n0.577987 0.862094 0.667158 O\n0.565647 0.492891 0.708984 O\n0.934352 0.992892 0.708984 O\n0.670040 0.146903 0.726555 O\n0.829960 0.646904 0.726555 O\n0.170040 0.146903 0.773446 O\n0.329961 0.646904 0.773446 O\n0.065648 0.492891 0.791017 O\n0.434353 0.992892 0.791017 O\n0.422014 0.362094 0.832842 O\n0.077987 0.862094 0.832842 O\n0.898162 0.125075 0.852858 O\n0.601838 0.625074 0.852858 O\n0.882083 0.413987 0.919623 O\n0.617917 0.913986 0.919623 O\n0.333585 0.122705 0.920844 O\n0.166416 0.622704 0.920844 O\n0.578528 0.328010 0.982482 O\n0.921472 0.828010 0.982482 O\n0.276933 0.392902 0.995858 O\n0.223067 0.892903 0.995858 O\n0.257344 0.072386 0.004587 Si\n0.242656 0.572386 0.004587 Si\n0.513069 0.481062 0.203739 Si\n0.986931 0.981061 0.203739 Si\n0.013070 0.481062 0.296261 Si\n0.486931 0.981061 0.296261 Si\n0.757343 0.072386 0.495413 Si\n0.742657 0.572386 0.495413 Si\n0.257344 0.427614 0.504587 Si\n0.242656 0.927614 0.504587 Si\n0.513069 0.018938 0.703739 Si\n0.986931 0.518939 0.703739 Si\n0.013070 0.018938 0.796261 Si\n0.486931 0.518939 0.796261 Si\n0.757343 0.427614 0.995413 Si\n0.742657 0.927614 0.995413 Si\n",
"nsites": 112,
"nelements": 4,
"elements": [
"H",
"Ho",
"O",
"Si"
],
"chemical_system": "H-Ho-O-Si",
"density": 5.814752290831494,
"density_atomic": 0.09500019593112234,
"volume": 1178.9449369262666,
"volume_molar": 6.339082462910088,
"formula_full": "Ho16 Si16 H16 O64",
"formula_reduced": "HoSiHO4",
"formula_anonymous": "ABCD4",
"formation_energy": -2.94490604405822,
"spacegroup": 61
},
{
"id": "oqmd-1101064",
"created_at": "2022-09-04T15:34:27.948236Z",
"updated_at": "2022-09-04T15:34:27.948260Z",
"structure_string": "Tb16 Si16 H16 O64\n1.0\n7.691488 0.000000 0.000000\n0.000000 8.961951 0.000000\n0.000000 0.000000 17.320264\nH O Si Tb\n16 64 16 16\ndirect\n0.938790 0.135678 0.008248 H\n0.561210 0.635677 0.008248 H\n0.793868 0.408218 0.218245 H\n0.706131 0.908219 0.218245 H\n0.293869 0.408218 0.281755 H\n0.206132 0.908219 0.281755 H\n0.438790 0.135678 0.491752 H\n0.061209 0.635677 0.491752 H\n0.938790 0.364322 0.508248 H\n0.561210 0.864322 0.508248 H\n0.793868 0.091781 0.718245 H\n0.706131 0.591782 0.718245 H\n0.293869 0.091781 0.781755 H\n0.206132 0.591782 0.781755 H\n0.438790 0.364322 0.991752 H\n0.061209 0.864322 0.991752 H\n0.775341 0.107954 0.002181 O\n0.724658 0.607955 0.002181 O\n0.076933 0.170880 0.013811 O\n0.423066 0.670880 0.013811 O\n0.838256 0.380882 0.077854 O\n0.661743 0.880883 0.077854 O\n0.371845 0.090483 0.082681 O\n0.128155 0.590483 0.082681 O\n0.403952 0.375183 0.147629 O\n0.096049 0.875183 0.147629 O\n0.921276 0.138109 0.166762 O\n0.578725 0.638109 0.166762 O\n0.563396 0.007353 0.209216 O\n0.936604 0.507354 0.209216 O\n0.673773 0.355382 0.227036 O\n0.826226 0.855383 0.227036 O\n0.173774 0.355382 0.272964 O\n0.326226 0.855383 0.272964 O\n0.063396 0.007353 0.290785 O\n0.436605 0.507354 0.290785 O\n0.421276 0.138109 0.333237 O\n0.078725 0.638109 0.333237 O\n0.903951 0.375183 0.352372 O\n0.596048 0.875183 0.352372 O\n0.871844 0.090483 0.417319 O\n0.628155 0.590483 0.417319 O\n0.338257 0.380882 0.422147 O\n0.161742 0.880883 0.422147 O\n0.576933 0.170880 0.486189 O\n0.923067 0.670880 0.486189 O\n0.275341 0.107954 0.497820 O\n0.224659 0.607955 0.497820 O\n0.775341 0.392045 0.502181 O\n0.724658 0.892046 0.502181 O\n0.076933 0.329120 0.513811 O\n0.423066 0.829120 0.513811 O\n0.838256 0.119117 0.577854 O\n0.661743 0.619117 0.577854 O\n0.371845 0.409517 0.582681 O\n0.128155 0.909517 0.582681 O\n0.403952 0.124817 0.647629 O\n0.096049 0.624817 0.647629 O\n0.921276 0.361891 0.666762 O\n0.578725 0.861890 0.666762 O\n0.563396 0.492646 0.709216 O\n0.936604 0.992647 0.709216 O\n0.673773 0.144617 0.727036 O\n0.826226 0.644617 0.727036 O\n0.173774 0.144617 0.772963 O\n0.326226 0.644617 0.772963 O\n0.063396 0.492646 0.790784 O\n0.436605 0.992647 0.790784 O\n0.421276 0.361891 0.833238 O\n0.078725 0.861890 0.833238 O\n0.903951 0.124817 0.852372 O\n0.596048 0.624817 0.852372 O\n0.871844 0.409517 0.917319 O\n0.628155 0.909517 0.917319 O\n0.338257 0.119117 0.922146 O\n0.161742 0.619117 0.922146 O\n0.576933 0.329120 0.986189 O\n0.923067 0.829120 0.986189 O\n0.275341 0.392045 0.997819 O\n0.224659 0.892046 0.997819 O\n0.256443 0.071537 0.004792 Si\n0.243556 0.571537 0.004792 Si\n0.516502 0.481875 0.204152 Si\n0.983498 0.981874 0.204152 Si\n0.016501 0.481875 0.295848 Si\n0.483498 0.981874 0.295848 Si\n0.756443 0.071537 0.495208 Si\n0.743556 0.571537 0.495208 Si\n0.256443 0.428463 0.504792 Si\n0.243556 0.928463 0.504792 Si\n0.516502 0.018126 0.704152 Si\n0.983498 0.518125 0.704152 Si\n0.016501 0.018126 0.795848 Si\n0.483498 0.518125 0.795848 Si\n0.756443 0.428463 0.995208 Si\n0.743556 0.928463 0.995208 Si\n0.636442 0.188748 0.118507 Tb\n0.863557 0.688747 0.118507 Tb\n0.114684 0.334132 0.124596 Tb\n0.385316 0.834132 0.124596 Tb\n0.614685 0.334132 0.375404 Tb\n0.885316 0.834132 0.375404 Tb\n0.136443 0.188748 0.381492 Tb\n0.363558 0.688747 0.381492 Tb\n0.636442 0.311253 0.618507 Tb\n0.863557 0.811252 0.618507 Tb\n0.114684 0.165868 0.624596 Tb\n0.385316 0.665870 0.624596 Tb\n0.614685 0.165868 0.875403 Tb\n0.885316 0.665870 0.875403 Tb\n0.136443 0.311253 0.881493 Tb\n0.363558 0.811252 0.881493 Tb\n",
"nsites": 112,
"nelements": 4,
"elements": [
"H",
"O",
"Si",
"Tb"
],
"chemical_system": "H-O-Si-Tb",
"density": 5.608289542759923,
"density_atomic": 0.09381031266540041,
"volume": 1193.8985898008675,
"volume_molar": 6.419486929416361,
"formula_full": "Tb16 Si16 H16 O64",
"formula_reduced": "TbSiHO4",
"formula_anonymous": "ABCD4",
"formation_energy": -2.85328546032012,
"spacegroup": 61
},
{
"id": "oqmd-1036085",
"created_at": "2022-09-04T15:33:49.241179Z",
"updated_at": "2022-09-04T15:33:49.241214Z",
"structure_string": "Cs20 Se20 O70\n1.0\n7.646082 -0.040324 -0.000100\n3.737689 15.555313 0.050799\n0.256547 0.098907 18.180189\nCs O Se\n20 70 20\ndirect\n0.052781 0.642981 0.044428 Cs\n0.422059 0.848960 0.068730 Cs\n0.587071 0.547281 0.152802 Cs\n0.852100 0.264660 0.173456 Cs\n0.865135 0.004486 0.193803 Cs\n0.364202 0.253328 0.319941 Cs\n0.361813 0.953887 0.321612 Cs\n0.100343 0.540015 0.352064 Cs\n0.912550 0.850771 0.432310 Cs\n0.547800 0.644683 0.445248 Cs\n0.452198 0.355317 0.554752 Cs\n0.087451 0.149229 0.567690 Cs\n0.899657 0.459985 0.647936 Cs\n0.638186 0.046113 0.678388 Cs\n0.635799 0.746673 0.680060 Cs\n0.134864 0.995513 0.806196 Cs\n0.147901 0.735340 0.826544 Cs\n0.412929 0.452719 0.847198 Cs\n0.577941 0.151041 0.931270 Cs\n0.947218 0.357020 0.955572 Cs\n0.660453 0.682502 0.019384 O\n0.328850 0.480905 0.027261 O\n0.934610 0.172212 0.027573 O\n0.625851 0.349478 0.056209 O\n0.121649 0.007599 0.063066 O\n0.789731 0.909308 0.064719 O\n0.294986 0.141921 0.065671 O\n0.965741 0.448821 0.105032 O\n0.313236 0.354216 0.130862 O\n0.291902 0.705482 0.150076 O\n0.462387 0.002657 0.157400 O\n0.522990 0.164364 0.168370 O\n0.195072 0.522731 0.185506 O\n0.970182 0.724593 0.204895 O\n0.620368 0.731287 0.206253 O\n0.194989 0.131044 0.212909 O\n0.164066 0.849647 0.233703 O\n0.078140 0.383990 0.241892 O\n0.578215 0.385533 0.263412 O\n0.737992 0.862773 0.274117 O\n0.788785 0.170212 0.302189 O\n0.259188 0.692050 0.303634 O\n0.706905 0.520508 0.314208 O\n0.805813 0.704277 0.338877 O\n0.964025 0.017340 0.361832 O\n0.824492 0.351859 0.370513 O\n0.529692 0.080930 0.387818 O\n0.090263 0.162623 0.389790 O\n0.480170 0.447823 0.402092 O\n0.138417 0.350120 0.441831 O\n0.782567 0.150267 0.453455 O\n0.837006 0.479474 0.470244 O\n0.528083 0.836858 0.475006 O\n0.149246 0.682993 0.478438 O\n0.296700 0.995833 0.486507 O\n0.703302 0.004167 0.513493 O\n0.850755 0.317007 0.521562 O\n0.471917 0.163143 0.524995 O\n0.162994 0.520527 0.529757 O\n0.217432 0.849732 0.546544 O\n0.861583 0.649880 0.558169 O\n0.519830 0.552178 0.597908 O\n0.909738 0.837376 0.610210 O\n0.470309 0.919070 0.612182 O\n0.175508 0.648140 0.629487 O\n0.035977 0.982661 0.638169 O\n0.194186 0.295723 0.661123 O\n0.293094 0.479492 0.685792 O\n0.740812 0.307950 0.696366 O\n0.211214 0.829788 0.697811 O\n0.262008 0.137227 0.725883 O\n0.421785 0.614468 0.736588 O\n0.921860 0.616010 0.758108 O\n0.835935 0.150354 0.766298 O\n0.805012 0.868957 0.787091 O\n0.379633 0.268713 0.793747 O\n0.029818 0.275408 0.795105 O\n0.804928 0.477270 0.814495 O\n0.477009 0.835637 0.831630 O\n0.537614 0.997343 0.842600 O\n0.708098 0.294518 0.849923 O\n0.686763 0.645784 0.869139 O\n0.034260 0.551179 0.894968 O\n0.705013 0.858079 0.934329 O\n0.210268 0.090692 0.935281 O\n0.878352 0.992400 0.936934 O\n0.374149 0.650522 0.943791 O\n0.065391 0.827788 0.972426 O\n0.671151 0.519095 0.972739 O\n0.339547 0.317499 0.980615 O\n0.121228 0.097442 0.018131 Se\n0.409150 0.377754 0.041314 Se\n0.372770 0.106597 0.157612 Se\n0.123736 0.435628 0.167817 Se\n0.193471 0.744804 0.227174 Se\n0.766721 0.758577 0.260847 Se\n0.633523 0.434220 0.335926 Se\n0.917289 0.123061 0.369444 Se\n0.920828 0.376204 0.458098 Se\n0.601891 0.092581 0.470764 Se\n0.398110 0.907418 0.529236 Se\n0.079173 0.623796 0.541903 Se\n0.082712 0.876938 0.630556 Se\n0.366477 0.565780 0.664074 Se\n0.233279 0.241422 0.739153 Se\n0.806530 0.255196 0.772826 Se\n0.876263 0.564372 0.832183 Se\n0.627230 0.893403 0.842388 Se\n0.590852 0.622246 0.958685 Se\n0.878772 0.902558 0.981868 Se\n",
"nsites": 110,
"nelements": 3,
"elements": [
"Cs",
"O",
"Se"
],
"chemical_system": "Cs-O-Se",
"density": 4.10898009425009,
"density_atomic": 0.05080826095602171,
"volume": 2165.002264006105,
"volume_molar": 11.85268034505768,
"formula_full": "Cs20 Se20 O70",
"formula_reduced": "Cs2Se2O7",
"formula_anonymous": "A2B2C7",
"formation_energy": -1.37101736410466,
"spacegroup": 2
},
{
"id": "oqmd-1381959",
"created_at": "2022-09-04T15:47:28.236596Z",
"updated_at": "2022-09-04T15:47:28.236625Z",
"structure_string": "B18 C18 O72\n1.0\n15.814385 0.000000 0.000000\n-7.907193 13.695659 0.000000\n0.000000 0.000000 7.133981\nB C O\n18 18 72\ndirect\n0.661658 0.173859 0.180780 B\n0.512201 0.338342 0.180780 B\n0.826141 0.487799 0.180780 B\n0.338341 0.512201 0.180780 B\n0.173860 0.661659 0.180780 B\n0.487799 0.826141 0.180780 B\n0.413471 0.000000 0.188247 B\n0.000000 0.413471 0.188247 B\n0.586529 0.586529 0.188247 B\n0.512201 0.173859 0.680780 B\n0.826140 0.338342 0.680780 B\n0.661658 0.487799 0.680780 B\n0.173860 0.512201 0.680780 B\n0.487799 0.661659 0.680780 B\n0.338341 0.826141 0.680780 B\n0.586529 0.000000 0.688247 B\n0.413471 0.413471 0.688247 B\n0.000000 0.586529 0.688247 B\n0.500074 0.177005 0.294322 C\n0.822995 0.323070 0.294322 C\n0.676931 0.499926 0.294322 C\n0.177005 0.500074 0.294322 C\n0.499926 0.676931 0.294322 C\n0.323069 0.822995 0.294322 C\n0.573390 0.000000 0.298843 C\n0.426610 0.426610 0.298843 C\n0.000000 0.573390 0.298843 C\n0.676931 0.177005 0.794322 C\n0.500074 0.323070 0.794322 C\n0.822995 0.499926 0.794322 C\n0.323069 0.500074 0.794322 C\n0.177005 0.676931 0.794322 C\n0.499926 0.822995 0.794322 C\n0.426610 0.000000 0.798843 C\n0.000000 0.426610 0.798843 C\n0.573391 0.573390 0.798843 C\n0.588862 0.204531 0.208314 O\n0.795469 0.384331 0.208314 O\n0.615669 0.411138 0.208314 O\n0.204531 0.588862 0.208314 O\n0.411138 0.615669 0.208314 O\n0.384331 0.795469 0.208314 O\n0.651951 0.078737 0.221332 O\n0.426786 0.348049 0.221332 O\n0.348049 0.426786 0.221332 O\n0.921263 0.573214 0.221332 O\n0.078737 0.651951 0.221332 O\n0.573214 0.921263 0.221332 O\n0.415397 0.092102 0.233052 O\n0.907898 0.323295 0.233052 O\n0.092102 0.415397 0.233052 O\n0.676705 0.584603 0.233052 O\n0.584603 0.676705 0.233052 O\n0.323295 0.907898 0.233052 O\n0.749760 0.230668 0.281763 O\n0.480907 0.250240 0.281763 O\n0.250240 0.480908 0.281763 O\n0.769332 0.519092 0.281763 O\n0.230668 0.749760 0.281763 O\n0.519092 0.769332 0.281763 O\n0.489932 0.000000 0.290494 O\n0.000000 0.489933 0.290494 O\n0.510067 0.510067 0.290494 O\n0.513591 0.156815 0.476079 O\n0.843186 0.356777 0.476079 O\n0.643224 0.486409 0.476079 O\n0.156814 0.513591 0.476079 O\n0.486409 0.643224 0.476079 O\n0.356776 0.843185 0.476079 O\n0.603255 0.000000 0.483131 O\n0.396745 0.396745 0.483131 O\n0.000000 0.603255 0.483131 O\n0.615668 0.204531 0.708314 O\n0.588863 0.384331 0.708314 O\n0.795469 0.411138 0.708314 O\n0.384332 0.588862 0.708314 O\n0.204531 0.615669 0.708314 O\n0.411137 0.795469 0.708314 O\n0.426786 0.078737 0.721332 O\n0.921263 0.348049 0.721332 O\n0.078737 0.426786 0.721332 O\n0.651951 0.573214 0.721332 O\n0.573214 0.651951 0.721332 O\n0.348049 0.921263 0.721332 O\n0.676705 0.092102 0.733052 O\n0.415397 0.323295 0.733052 O\n0.323295 0.415397 0.733052 O\n0.907898 0.584603 0.733052 O\n0.092102 0.676705 0.733052 O\n0.584603 0.907898 0.733052 O\n0.480907 0.230668 0.781763 O\n0.769332 0.250240 0.781763 O\n0.230668 0.480908 0.781763 O\n0.749760 0.519092 0.781763 O\n0.519092 0.749760 0.781763 O\n0.250240 0.769332 0.781763 O\n0.510067 0.000000 0.790494 O\n0.489933 0.489933 0.790494 O\n0.000000 0.510067 0.790494 O\n0.643223 0.156815 0.976079 O\n0.513591 0.356777 0.976079 O\n0.843185 0.486409 0.976079 O\n0.356777 0.513591 0.976079 O\n0.156814 0.643224 0.976079 O\n0.486409 0.843185 0.976079 O\n0.396745 0.000000 0.983131 O\n0.000000 0.396745 0.983131 O\n0.603255 0.603255 0.983131 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"B",
"C",
"O"
],
"chemical_system": "B-C-O",
"density": 1.679463974717761,
"density_atomic": 0.06989668283845604,
"volume": 1545.137703453076,
"volume_molar": 8.615774762757002,
"formula_full": "B18 C18 O72",
"formula_reduced": "BCO4",
"formula_anonymous": "ABC4",
"formation_energy": -1.42211090137287,
"spacegroup": 185
},
{
"id": "oqmd-1349372",
"created_at": "2022-09-04T15:46:29.364395Z",
"updated_at": "2022-09-04T15:46:29.364427Z",
"structure_string": "Mn12 Nb12 V12 O72\n1.0\n9.548400 0.000000 0.000000\n0.000225 10.999249 0.000000\n3.906409 0.002898 12.187774\nMn Nb O V\n12 12 72 12\ndirect\n0.501838 0.498034 0.000350 Mn\n0.012809 0.669061 0.002344 Mn\n0.490659 0.833316 0.002349 Mn\n0.004200 0.001299 0.004251 Mn\n0.995776 0.331402 0.006835 Mn\n0.493213 0.167430 0.007235 Mn\n0.507021 0.998403 0.493544 Mn\n0.005588 0.500056 0.494894 Mn\n0.501475 0.667577 0.494978 Mn\n0.497752 0.334948 0.496956 Mn\n0.996073 0.166822 0.498608 Mn\n0.997540 0.832559 0.499234 Mn\n0.636804 0.665051 0.176420 Nb\n0.866540 0.669547 0.317715 Nb\n0.860420 0.330422 0.318742 Nb\n0.356711 0.835265 0.320948 Nb\n0.144767 0.000000 0.675872 Nb\n0.643902 0.498632 0.676207 Nb\n0.146311 0.665255 0.676787 Nb\n0.139028 0.334543 0.677145 Nb\n0.637960 0.835935 0.677493 Nb\n0.359836 0.331989 0.826385 Nb\n0.851640 0.168772 0.827769 Nb\n0.857491 0.830741 0.828828 Nb\n0.598619 0.665745 0.043382 O\n0.108517 0.164900 0.054707 O\n0.108856 0.836574 0.055550 O\n0.103161 0.498903 0.055926 O\n0.603628 0.330391 0.056974 O\n0.597738 0.003755 0.057372 O\n0.328202 0.501282 0.143664 O\n0.840883 0.660978 0.143808 O\n0.823166 0.003368 0.144721 O\n0.326112 0.837245 0.148194 O\n0.821516 0.335402 0.149125 O\n0.326186 0.162171 0.149857 O\n0.095091 0.331248 0.210512 O\n0.096102 0.668245 0.210730 O\n0.586778 0.838597 0.212891 O\n0.091196 0.000866 0.213355 O\n0.580796 0.493646 0.214612 O\n0.588006 0.167738 0.216025 O\n0.913224 0.839738 0.275203 O\n0.917915 0.161843 0.276627 O\n0.406563 0.331134 0.279111 O\n0.923358 0.499108 0.280960 O\n0.406887 0.661915 0.282900 O\n0.413583 0.006660 0.284204 O\n0.173834 0.496780 0.346427 O\n0.662070 0.665718 0.346575 O\n0.676977 0.003187 0.348273 O\n0.153911 0.835447 0.348900 O\n0.656990 0.331665 0.350104 O\n0.173347 0.166749 0.353085 O\n0.895098 0.001812 0.439661 O\n0.391280 0.495547 0.441097 O\n0.397126 0.169797 0.442921 O\n0.893749 0.668436 0.453731 O\n0.891339 0.328096 0.453747 O\n0.389800 0.834527 0.455388 O\n0.613287 0.834532 0.540898 O\n0.113781 0.665490 0.542942 O\n0.107668 0.333435 0.543045 O\n0.606986 0.499831 0.543290 O\n0.101308 0.001280 0.545341 O\n0.601385 0.165715 0.556898 O\n0.346640 0.001444 0.643344 O\n0.845580 0.502398 0.646438 O\n0.348666 0.662476 0.647192 O\n0.342583 0.336336 0.648752 O\n0.820703 0.162599 0.649966 O\n0.841266 0.834291 0.651763 O\n0.590421 0.328238 0.718461 O\n0.084018 0.167178 0.719413 O\n0.585346 0.004353 0.720846 O\n0.090902 0.832281 0.722889 O\n0.587398 0.667411 0.723058 O\n0.086677 0.500272 0.725729 O\n0.905450 0.337714 0.782897 O\n0.408618 0.161616 0.784246 O\n0.406311 0.834491 0.784608 O\n0.911998 0.000104 0.787181 O\n0.910335 0.661546 0.787785 O\n0.413326 0.503779 0.790007 O\n0.175583 0.001559 0.853251 O\n0.177086 0.666570 0.853362 O\n0.675248 0.497846 0.854628 O\n0.156719 0.331075 0.857225 O\n0.655359 0.837210 0.857979 O\n0.650133 0.166284 0.859182 O\n0.394474 0.998086 0.945591 O\n0.392639 0.670594 0.945681 O\n0.897160 0.497435 0.946362 O\n0.894410 0.168078 0.958479 O\n0.900185 0.833034 0.959623 O\n0.395606 0.333240 0.959743 O\n0.140702 0.499329 0.178307 V\n0.138518 0.165376 0.179369 V\n0.634978 0.004891 0.179490 V\n0.135923 0.836436 0.181017 V\n0.630534 0.329791 0.182195 V\n0.866344 0.001037 0.315326 V\n0.362581 0.495016 0.316606 V\n0.361490 0.169087 0.320023 V\n0.631297 0.165166 0.680687 V\n0.366588 0.669183 0.821002 V\n0.365001 0.998944 0.821662 V\n0.863830 0.499584 0.824020 V\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Mn",
"Nb",
"O",
"V"
],
"chemical_system": "Mn-Nb-O-V",
"density": 4.5889545163808405,
"density_atomic": 0.08437343400283581,
"volume": 1280.0237571979126,
"volume_molar": 7.137484483323976,
"formula_full": "Mn12 Nb12 V12 O72",
"formula_reduced": "MnNbVO6",
"formula_anonymous": "ABCD6",
"formation_energy": -2.49822502308545,
"spacegroup": 1
},
{
"id": "oqmd-27031",
"created_at": "2022-09-04T14:49:22.577608Z",
"updated_at": "2022-09-04T14:49:22.577635Z",
"structure_string": "Sr12 Li24 Si24 N48\n1.0\n7.574677 4.373242 6.184698\n-7.574677 4.373242 6.184698\n0.000000 -8.746484 6.184698\nLi N Si Sr\n24 48 24 12\ndirect\n0.609895 0.267950 0.027852 Li\n0.890105 0.767951 0.027852 Li\n0.267950 0.472147 0.109895 Li\n0.232049 0.972148 0.109895 Li\n0.972148 0.109895 0.232049 Li\n0.527853 0.609895 0.232049 Li\n0.472147 0.109895 0.267950 Li\n0.027852 0.609895 0.267950 Li\n0.732050 0.972148 0.390105 Li\n0.767951 0.472147 0.390105 Li\n0.109895 0.267950 0.472147 Li\n0.390105 0.767951 0.472147 Li\n0.609895 0.232049 0.527853 Li\n0.890105 0.732050 0.527853 Li\n0.267950 0.027852 0.609895 Li\n0.232049 0.527853 0.609895 Li\n0.972148 0.390105 0.732050 Li\n0.527853 0.890105 0.732050 Li\n0.472147 0.390105 0.767951 Li\n0.027852 0.890105 0.767951 Li\n0.767951 0.027852 0.890105 Li\n0.732050 0.527853 0.890105 Li\n0.109895 0.232049 0.972148 Li\n0.390105 0.732050 0.972148 Li\n0.772054 0.375906 0.007353 N\n0.727946 0.875906 0.007353 N\n0.767046 0.125622 0.057584 N\n0.732954 0.625622 0.057584 N\n0.992648 0.272054 0.124094 N\n0.507353 0.772054 0.124094 N\n0.442417 0.267047 0.125622 N\n0.057584 0.767046 0.125622 N\n0.875906 0.492647 0.227945 N\n0.624094 0.992648 0.227945 N\n0.625622 0.442417 0.232954 N\n0.874378 0.942416 0.232954 N\n0.125622 0.442417 0.267047 N\n0.374377 0.942416 0.267047 N\n0.375906 0.492647 0.272054 N\n0.124094 0.992648 0.272054 N\n0.942416 0.267047 0.374377 N\n0.557583 0.767046 0.374377 N\n0.492647 0.272054 0.375906 N\n0.007353 0.772054 0.375906 N\n0.267047 0.125622 0.442417 N\n0.232954 0.625622 0.442417 N\n0.272054 0.375906 0.492647 N\n0.227945 0.875906 0.492647 N\n0.772054 0.124094 0.507353 N\n0.727946 0.624094 0.507353 N\n0.767046 0.374377 0.557583 N\n0.732954 0.874378 0.557583 N\n0.992648 0.227945 0.624094 N\n0.507353 0.727946 0.624094 N\n0.442417 0.232954 0.625622 N\n0.057584 0.732954 0.625622 N\n0.875906 0.007353 0.727946 N\n0.624094 0.507353 0.727946 N\n0.625622 0.057584 0.732954 N\n0.874378 0.557583 0.732954 N\n0.125622 0.057584 0.767046 N\n0.374377 0.557583 0.767046 N\n0.375906 0.007353 0.772054 N\n0.124094 0.507353 0.772054 N\n0.942416 0.232954 0.874378 N\n0.557583 0.732954 0.874378 N\n0.492647 0.227945 0.875906 N\n0.007353 0.727946 0.875906 N\n0.267047 0.374377 0.942416 N\n0.232954 0.874378 0.942416 N\n0.272054 0.124094 0.992648 N\n0.227945 0.624094 0.992648 N\n0.870790 0.243766 0.020198 Si\n0.629210 0.743766 0.020198 Si\n0.743766 0.479801 0.129210 Si\n0.756234 0.979801 0.129210 Si\n0.479801 0.370790 0.243766 Si\n0.020198 0.870790 0.243766 Si\n0.979801 0.370790 0.256234 Si\n0.520199 0.870790 0.256234 Si\n0.243766 0.479801 0.370790 Si\n0.256234 0.979801 0.370790 Si\n0.370790 0.243766 0.479801 Si\n0.129210 0.743766 0.479801 Si\n0.870790 0.256234 0.520199 Si\n0.629210 0.756234 0.520199 Si\n0.743766 0.020198 0.629210 Si\n0.756234 0.520199 0.629210 Si\n0.479801 0.129210 0.743766 Si\n0.020198 0.629210 0.743766 Si\n0.520199 0.629210 0.756234 Si\n0.979801 0.129210 0.756234 Si\n0.243766 0.020198 0.870790 Si\n0.256234 0.520199 0.870790 Si\n0.370790 0.256234 0.979801 Si\n0.129210 0.756234 0.979801 Si\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.282873 0.717127 0.217128 Sr\n0.217128 0.217128 0.217128 Sr\n0.717127 0.217128 0.282873 Sr\n0.782872 0.717127 0.282873 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.217128 0.282873 0.717127 Sr\n0.282873 0.782872 0.717127 Sr\n0.717127 0.282873 0.782872 Sr\n0.782872 0.782872 0.782872 Sr\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Li",
"N",
"Si",
"Sr"
],
"chemical_system": "Li-N-Si-Sr",
"density": 3.4641531375136783,
"density_atomic": 0.08785902482810512,
"volume": 1229.2419613272557,
"volume_molar": 6.8543223326029725,
"formula_full": "Sr12 Li24 Si24 N48",
"formula_reduced": "SrLi2(SiN2)2",
"formula_anonymous": "AB2C2D4",
"formation_energy": -1.16153444885637,
"spacegroup": 205
},
{
"id": "oqmd-19370",
"created_at": "2022-09-04T14:53:41.718648Z",
"updated_at": "2022-09-04T14:53:41.718674Z",
"structure_string": "Mg41 Al67\n1.0\n12.643810 0.000000 0.000000\n0.000000 12.643810 0.000000\n0.000000 0.000000 12.643810\nAl Mg\n67 41\ndirect\n0.339072 0.169642 0.000000 Al\n0.660929 0.169642 0.000000 Al\n0.500000 0.333570 0.000000 Al\n0.169642 0.339072 0.000000 Al\n0.830359 0.339072 0.000000 Al\n0.333570 0.500000 0.000000 Al\n0.666429 0.500000 0.000000 Al\n0.169642 0.660929 0.000000 Al\n0.830359 0.660929 0.000000 Al\n0.500000 0.666429 0.000000 Al\n0.339072 0.830359 0.000000 Al\n0.660929 0.830359 0.000000 Al\n0.500000 0.165400 0.165400 Al\n0.165400 0.500000 0.165400 Al\n0.834600 0.500000 0.165400 Al\n0.500000 0.834600 0.165400 Al\n0.500000 0.500000 0.168804 Al\n0.339072 0.000000 0.169642 Al\n0.660929 0.000000 0.169642 Al\n0.000000 0.339072 0.169642 Al\n0.000000 0.660929 0.169642 Al\n0.500000 0.000000 0.333570 Al\n0.000000 0.500000 0.333570 Al\n0.500000 0.338431 0.338431 Al\n0.338431 0.500000 0.338431 Al\n0.661569 0.500000 0.338431 Al\n0.500000 0.661569 0.338431 Al\n0.169642 0.000000 0.339072 Al\n0.830359 0.000000 0.339072 Al\n0.000000 0.169642 0.339072 Al\n0.000000 0.830359 0.339072 Al\n0.333570 0.000000 0.500000 Al\n0.666429 0.000000 0.500000 Al\n0.165400 0.165400 0.500000 Al\n0.834600 0.165400 0.500000 Al\n0.500000 0.168804 0.500000 Al\n0.000000 0.333570 0.500000 Al\n0.338431 0.338431 0.500000 Al\n0.661569 0.338431 0.500000 Al\n0.168804 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.831195 0.500000 0.500000 Al\n0.338431 0.661569 0.500000 Al\n0.661569 0.661569 0.500000 Al\n0.000000 0.666429 0.500000 Al\n0.500000 0.831195 0.500000 Al\n0.165400 0.834600 0.500000 Al\n0.834600 0.834600 0.500000 Al\n0.169642 0.000000 0.660929 Al\n0.830359 0.000000 0.660929 Al\n0.000000 0.169642 0.660929 Al\n0.000000 0.830359 0.660929 Al\n0.500000 0.338431 0.661569 Al\n0.338431 0.500000 0.661569 Al\n0.661569 0.500000 0.661569 Al\n0.500000 0.661569 0.661569 Al\n0.500000 0.000000 0.666429 Al\n0.000000 0.500000 0.666429 Al\n0.339072 0.000000 0.830359 Al\n0.660929 0.000000 0.830359 Al\n0.000000 0.339072 0.830359 Al\n0.000000 0.660929 0.830359 Al\n0.500000 0.500000 0.831195 Al\n0.500000 0.165400 0.834600 Al\n0.165400 0.500000 0.834600 Al\n0.834600 0.500000 0.834600 Al\n0.500000 0.834600 0.834600 Al\n0.176824 0.000000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.823176 0.000000 0.000000 Mg\n0.000000 0.176824 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.823176 0.000000 Mg\n0.338748 0.338748 0.165896 Mg\n0.661253 0.338748 0.165896 Mg\n0.338748 0.661253 0.165896 Mg\n0.661253 0.661253 0.165896 Mg\n0.168997 0.168997 0.168997 Mg\n0.831003 0.168997 0.168997 Mg\n0.168997 0.831003 0.168997 Mg\n0.831003 0.831003 0.168997 Mg\n0.000000 0.000000 0.176824 Mg\n0.338748 0.165896 0.338748 Mg\n0.661253 0.165896 0.338748 Mg\n0.165896 0.338748 0.338748 Mg\n0.834103 0.338748 0.338748 Mg\n0.165896 0.661253 0.338748 Mg\n0.834103 0.661253 0.338748 Mg\n0.338748 0.834103 0.338748 Mg\n0.661253 0.834103 0.338748 Mg\n0.000000 0.000000 0.500000 Mg\n0.338748 0.165896 0.661253 Mg\n0.661253 0.165896 0.661253 Mg\n0.165896 0.338748 0.661253 Mg\n0.834103 0.338748 0.661253 Mg\n0.165896 0.661253 0.661253 Mg\n0.834103 0.661253 0.661253 Mg\n0.338748 0.834103 0.661253 Mg\n0.661253 0.834103 0.661253 Mg\n0.000000 0.000000 0.823176 Mg\n0.168997 0.168997 0.831003 Mg\n0.831003 0.168997 0.831003 Mg\n0.168997 0.831003 0.831003 Mg\n0.831003 0.831003 0.831003 Mg\n0.338748 0.338748 0.834103 Mg\n0.661253 0.338748 0.834103 Mg\n0.338748 0.661253 0.834103 Mg\n0.661253 0.661253 0.834103 Mg\n",
"nsites": 108,
"nelements": 2,
"elements": [
"Al",
"Mg"
],
"chemical_system": "Al-Mg",
"density": 2.303746794535403,
"density_atomic": 0.053430578013458865,
"volume": 2021.3144610338186,
"volume_molar": 11.270963152378881,
"formula_full": "Mg41 Al67",
"formula_reduced": "Mg41Al67",
"formula_anonymous": "A41B67",
"formation_energy": 0.0235607213348754,
"spacegroup": 221
},
{
"id": "oqmd-1449359",
"created_at": "2022-09-04T15:50:50.750929Z",
"updated_at": "2022-09-04T15:50:50.750958Z",
"structure_string": "Y24 Co12 B72\n1.0\n11.463884 0.000000 0.000000\n0.000000 3.584335 0.000000\n0.000000 0.000000 4.553641\nB Co Y\n72 12 24\ndirect\n0.582295 0.500000 0.008167 B\n0.917705 0.500000 0.008167 B\n0.235446 0.500000 0.080946 B\n0.264554 0.500000 0.080946 B\n0.684580 0.500000 0.232647 B\n0.815420 0.500000 0.232647 B\n0.529647 0.500000 0.281518 B\n0.970353 0.500000 0.281518 B\n0.567052 0.500000 0.393044 B\n0.932948 0.500000 0.393044 B\n0.211015 0.500000 0.473726 B\n0.288985 0.500000 0.473726 B\n0.109241 0.029647 0.500000 B\n0.553478 0.067052 0.500000 B\n0.745916 0.082295 0.500000 B\n0.133677 0.184580 0.500000 B\n0.486863 0.211015 0.500000 B\n0.790473 0.235446 0.500000 B\n0.290473 0.264554 0.500000 B\n0.986863 0.288985 0.500000 B\n0.633677 0.315420 0.500000 B\n0.245916 0.417705 0.500000 B\n0.053478 0.432948 0.500000 B\n0.609241 0.470353 0.500000 B\n0.390759 0.529647 0.500000 B\n0.946522 0.567052 0.500000 B\n0.754084 0.582295 0.500000 B\n0.366323 0.684580 0.500000 B\n0.013137 0.711015 0.500000 B\n0.709527 0.735446 0.500000 B\n0.209527 0.764554 0.500000 B\n0.513137 0.788985 0.500000 B\n0.866323 0.815420 0.500000 B\n0.254084 0.917705 0.500000 B\n0.446522 0.932948 0.500000 B\n0.890759 0.970353 0.500000 B\n0.609241 0.029647 0.500001 B\n0.053478 0.067052 0.500001 B\n0.245916 0.082295 0.500001 B\n0.633676 0.184581 0.500001 B\n0.986863 0.211016 0.500001 B\n0.290473 0.235446 0.500001 B\n0.790474 0.264554 0.500001 B\n0.486863 0.288984 0.500001 B\n0.133675 0.315419 0.500001 B\n0.745916 0.417705 0.500001 B\n0.553478 0.432947 0.500001 B\n0.109241 0.470353 0.500001 B\n0.890759 0.529647 0.500001 B\n0.446522 0.567052 0.500001 B\n0.254084 0.582295 0.500001 B\n0.866324 0.684580 0.500001 B\n0.513137 0.711016 0.500001 B\n0.209527 0.735446 0.500001 B\n0.709527 0.764554 0.500001 B\n0.013137 0.788985 0.500001 B\n0.366324 0.815419 0.500001 B\n0.754083 0.917706 0.500001 B\n0.946522 0.932947 0.500001 B\n0.390759 0.970353 0.500001 B\n0.711015 0.500000 0.526274 B\n0.788985 0.500000 0.526274 B\n0.067052 0.500000 0.606956 B\n0.432948 0.500000 0.606956 B\n0.029647 0.500000 0.718482 B\n0.470353 0.500000 0.718482 B\n0.184580 0.500000 0.767353 B\n0.315420 0.500000 0.767353 B\n0.735446 0.500000 0.919054 B\n0.764554 0.500000 0.919054 B\n0.082295 0.500000 0.991833 B\n0.417705 0.500000 0.991833 B\n0.638759 0.178904 0.000000 Co\n0.138759 0.178904 0.000000 Co\n0.138759 0.321096 0.000000 Co\n0.638759 0.321096 0.000000 Co\n0.861241 0.678904 0.000000 Co\n0.361241 0.678904 0.000000 Co\n0.361241 0.821096 0.000000 Co\n0.861241 0.821096 0.000000 Co\n0.678904 0.000000 0.222481 Co\n0.821096 0.000000 0.222481 Co\n0.178904 0.000000 0.777519 Co\n0.321096 0.000000 0.777519 Co\n0.324648 0.085302 0.000000 Y\n0.824648 0.085303 0.000000 Y\n0.943001 0.129412 0.000000 Y\n0.443000 0.129413 0.000000 Y\n0.443001 0.370588 0.000000 Y\n0.943001 0.370588 0.000000 Y\n0.324647 0.414697 0.000000 Y\n0.824648 0.414698 0.000000 Y\n0.175352 0.585302 0.000000 Y\n0.675353 0.585303 0.000000 Y\n0.556999 0.629412 0.000000 Y\n0.056999 0.629412 0.000000 Y\n0.056999 0.870588 0.000000 Y\n0.556999 0.870588 0.000000 Y\n0.175353 0.914697 0.000000 Y\n0.675352 0.914698 0.000000 Y\n0.085302 0.000000 0.149296 Y\n0.414698 0.000000 0.149296 Y\n0.129412 0.000000 0.386001 Y\n0.370588 0.000000 0.386001 Y\n0.629412 0.000000 0.613999 Y\n0.870588 0.000000 0.613999 Y\n0.585302 0.000000 0.850704 Y\n0.914698 0.000000 0.850704 Y\n",
"nsites": 108,
"nelements": 3,
"elements": [
"B",
"Co",
"Y"
],
"chemical_system": "B-Co-Y",
"density": 32.120197296320775,
"density_atomic": 0.5771976986502264,
"volume": 187.11093313877964,
"volume_molar": 1.043341089904333,
"formula_full": "Y24 Co12 B72",
"formula_reduced": "Y2CoB6",
"formula_anonymous": "AB2C6",
"formation_energy": -0.5647137352777784,
"spacegroup": 13
},
{
"id": "oqmd-26460",
"created_at": "2022-09-04T14:49:21.807663Z",
"updated_at": "2022-09-04T14:49:21.807691Z",
"structure_string": "Li4 B12 H72 N20\n1.0\n6.870180 0.000000 -0.027095\n0.000000 10.772437 0.000000\n-0.949725 0.000000 9.710407\nB H Li N\n12 72 4 20\ndirect\n0.010791 0.889386 0.022253 B\n0.146330 0.016228 0.078077 B\n0.900565 0.012253 0.095316 B\n0.099435 0.512254 0.404684 B\n0.853671 0.516229 0.421924 B\n0.989211 0.389387 0.477749 B\n0.010788 0.610613 0.522252 B\n0.146330 0.483773 0.578075 B\n0.900566 0.487747 0.595317 B\n0.099436 0.987747 0.904683 B\n0.853671 0.983773 0.921924 B\n0.989210 0.110613 0.977747 B\n0.378682 0.883472 0.011010 H\n0.619704 0.886981 0.030154 H\n0.029725 0.781051 0.044735 H\n0.495151 0.225849 0.054888 H\n0.007167 0.579040 0.056760 H\n0.329751 0.532371 0.078917 H\n0.569486 0.546786 0.099400 H\n0.831076 0.665512 0.101169 H\n0.744733 0.358606 0.108945 H\n0.243391 0.351357 0.112339 H\n0.291210 0.030212 0.154378 H\n0.167834 0.216438 0.159974 H\n0.825486 0.221665 0.160836 H\n0.802919 0.026943 0.188223 H\n0.893006 0.540892 0.189664 H\n0.452211 0.498089 0.227025 H\n0.162694 0.840692 0.230917 H\n0.821478 0.836807 0.232788 H\n0.178520 0.336807 0.267212 H\n0.837306 0.340693 0.269083 H\n0.547790 0.998089 0.272976 H\n0.106995 0.040892 0.310336 H\n0.197081 0.526944 0.311777 H\n0.174513 0.721665 0.339164 H\n0.832165 0.716437 0.340026 H\n0.708790 0.530213 0.345622 H\n0.756611 0.851355 0.387661 H\n0.255268 0.858606 0.391055 H\n0.168924 0.165513 0.398831 H\n0.430516 0.046785 0.400601 H\n0.670251 0.032372 0.421083 H\n0.992832 0.079040 0.443240 H\n0.504851 0.725849 0.445112 H\n0.970275 0.281051 0.455264 H\n0.380296 0.386983 0.469846 H\n0.621315 0.383471 0.488990 H\n0.378684 0.616528 0.511011 H\n0.619704 0.613018 0.530154 H\n0.029725 0.718950 0.544735 H\n0.495150 0.274151 0.554889 H\n0.007167 0.920960 0.556761 H\n0.329750 0.967629 0.578916 H\n0.569485 0.953213 0.599400 H\n0.831077 0.834488 0.601169 H\n0.744733 0.141394 0.608943 H\n0.243390 0.148643 0.612339 H\n0.291210 0.469787 0.654377 H\n0.167835 0.283564 0.659974 H\n0.825487 0.278336 0.660837 H\n0.802920 0.473056 0.688223 H\n0.893004 0.959107 0.689664 H\n0.452211 0.001911 0.727024 H\n0.162694 0.659308 0.730917 H\n0.821479 0.663193 0.732789 H\n0.178521 0.163193 0.767212 H\n0.837307 0.159307 0.769084 H\n0.547788 0.501912 0.772975 H\n0.106994 0.459107 0.810337 H\n0.197080 0.973056 0.811776 H\n0.174514 0.778335 0.839163 H\n0.832165 0.783563 0.840025 H\n0.708791 0.969788 0.845623 H\n0.756610 0.648644 0.887661 H\n0.255268 0.641394 0.891056 H\n0.168925 0.334487 0.898831 H\n0.430515 0.453215 0.900600 H\n0.670250 0.467629 0.921084 H\n0.992834 0.420960 0.943240 H\n0.504849 0.774151 0.945111 H\n0.970276 0.218949 0.955265 H\n0.380297 0.113018 0.969846 H\n0.621317 0.116529 0.988989 H\n0.478732 0.741606 0.208780 Li\n0.521268 0.241605 0.291219 Li\n0.478732 0.758396 0.708780 Li\n0.521269 0.258396 0.791221 Li\n0.501175 0.828799 0.030780 N\n0.870436 0.574347 0.090088 N\n0.444825 0.560729 0.147585 N\n0.750555 0.298283 0.190350 N\n0.251483 0.291673 0.194652 N\n0.748516 0.791674 0.305348 N\n0.249442 0.798284 0.309650 N\n0.555177 0.060730 0.352415 N\n0.129563 0.074348 0.409913 N\n0.498825 0.328798 0.469220 N\n0.501175 0.671201 0.530780 N\n0.870437 0.925652 0.590088 N\n0.444824 0.939270 0.647586 N\n0.750556 0.201717 0.690351 N\n0.251485 0.208325 0.694652 N\n0.748517 0.708325 0.805346 N\n0.249444 0.701717 0.809650 N\n0.555175 0.439270 0.852415 N\n0.129564 0.425653 0.909911 N\n0.498824 0.171200 0.969219 N\n",
"nsites": 108,
"nelements": 4,
"elements": [
"B",
"H",
"Li",
"N"
],
"chemical_system": "B-H-Li-N",
"density": 1.1793399809112988,
"density_atomic": 0.15033904790571717,
"volume": 718.3762402681341,
"volume_molar": 4.005706331050262,
"formula_full": "Li4 B12 H72 N20",
"formula_reduced": "LiB3H18N5",
"formula_anonymous": "AB3C5D18",
"formation_energy": -0.338121042908618,
"spacegroup": 14
},
{
"id": "oqmd-1381946",
"created_at": "2022-09-04T15:48:45.991518Z",
"updated_at": "2022-09-04T15:48:45.991544Z",
"structure_string": "B18 C18 O72\n1.0\n13.444570 -5.999272 0.000000\n13.444570 5.999272 0.000000\n0.000000 0.000000 7.020576\nB C O\n18 18 72\ndirect\n0.417813 0.582187 0.455209 B\n0.143316 0.543813 0.463674 B\n0.456187 0.856684 0.463674 B\n0.543641 0.290422 0.465084 B\n0.709578 0.456359 0.465084 B\n0.095937 0.264324 0.469781 B\n0.735676 0.904063 0.469781 B\n0.384270 0.158114 0.472601 B\n0.841886 0.615730 0.472601 B\n0.582187 0.417813 0.955209 B\n0.543813 0.143316 0.963674 B\n0.856684 0.456187 0.963674 B\n0.290422 0.543641 0.965085 B\n0.456359 0.709578 0.965085 B\n0.264324 0.095937 0.969781 B\n0.904063 0.735676 0.969781 B\n0.158114 0.384270 0.972601 B\n0.615730 0.841886 0.972601 B\n0.363108 0.636892 0.071766 C\n0.070428 0.287646 0.092642 C\n0.712354 0.929572 0.092642 C\n0.363812 0.180715 0.097992 C\n0.819285 0.636188 0.097992 C\n0.117348 0.568456 0.098382 C\n0.431544 0.882652 0.098382 C\n0.494849 0.335865 0.105959 C\n0.664135 0.505151 0.105959 C\n0.636892 0.363108 0.571766 C\n0.287646 0.070428 0.592642 C\n0.929572 0.712354 0.592642 C\n0.180715 0.363812 0.597992 C\n0.636188 0.819285 0.597992 C\n0.568456 0.117348 0.598383 C\n0.882652 0.431544 0.598383 C\n0.335865 0.494849 0.605959 C\n0.505151 0.664135 0.605959 C\n0.585582 0.318111 0.000000 O\n0.681889 0.414418 0.000000 O\n0.259374 0.656447 0.026585 O\n0.343553 0.740626 0.026585 O\n0.134882 0.167330 0.029731 O\n0.832670 0.865118 0.029731 O\n0.019317 0.693022 0.049423 O\n0.306978 0.980683 0.049423 O\n0.282824 0.305206 0.052732 O\n0.694794 0.717176 0.052732 O\n0.661443 0.048922 0.061827 O\n0.951078 0.338557 0.061827 O\n0.491374 0.248576 0.081039 O\n0.751424 0.508626 0.081039 O\n0.088163 0.498028 0.084252 O\n0.501972 0.911837 0.084252 O\n0.373515 0.443822 0.096323 O\n0.556178 0.626485 0.096323 O\n0.307506 0.136726 0.098489 O\n0.863274 0.692494 0.098489 O\n0.360932 0.639068 0.265793 O\n0.161516 0.564902 0.271072 O\n0.435098 0.838484 0.271072 O\n0.410568 0.169035 0.276207 O\n0.830965 0.589432 0.276207 O\n0.091331 0.299571 0.276614 O\n0.700429 0.908669 0.276614 O\n0.523494 0.346614 0.284240 O\n0.653386 0.476506 0.284240 O\n0.545198 0.192528 0.449527 O\n0.807472 0.454802 0.449527 O\n0.121622 0.458843 0.467341 O\n0.541157 0.878378 0.467341 O\n0.338605 0.097139 0.467674 O\n0.902861 0.661395 0.467674 O\n0.532351 0.467649 0.499385 O\n0.318111 0.585582 0.500000 O\n0.414418 0.681889 0.500000 O\n0.656447 0.259374 0.526585 O\n0.740626 0.343553 0.526585 O\n0.167330 0.134882 0.529731 O\n0.865118 0.832670 0.529731 O\n0.693022 0.019317 0.549424 O\n0.980683 0.306978 0.549424 O\n0.305206 0.282824 0.552732 O\n0.717176 0.694794 0.552732 O\n0.048922 0.661443 0.561827 O\n0.338557 0.951078 0.561827 O\n0.248576 0.491374 0.581039 O\n0.508626 0.751424 0.581039 O\n0.498028 0.088163 0.584253 O\n0.911837 0.501972 0.584253 O\n0.443822 0.373515 0.596323 O\n0.626485 0.556178 0.596323 O\n0.136726 0.307506 0.598489 O\n0.692494 0.863274 0.598489 O\n0.639068 0.360932 0.765793 O\n0.564902 0.161516 0.771072 O\n0.838484 0.435098 0.771072 O\n0.169035 0.410568 0.776207 O\n0.589432 0.830965 0.776207 O\n0.299571 0.091331 0.776614 O\n0.908669 0.700429 0.776614 O\n0.346614 0.523494 0.784240 O\n0.476506 0.653386 0.784240 O\n0.192528 0.545198 0.949527 O\n0.454802 0.807472 0.949527 O\n0.458843 0.121622 0.967341 O\n0.878378 0.541157 0.967341 O\n0.097139 0.338605 0.967674 O\n0.661395 0.902861 0.967674 O\n0.467649 0.532351 0.999385 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"B",
"C",
"O"
],
"chemical_system": "B-C-O",
"density": 2.2913407155130674,
"density_atomic": 0.09536204269816069,
"volume": 1132.5260758291524,
"volume_molar": 6.315029113901471,
"formula_full": "B18 C18 O72",
"formula_reduced": "BCO4",
"formula_anonymous": "ABC4",
"formation_energy": -1.46240067868769,
"spacegroup": 36
}
]
}