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=18",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=16",
"results": [
{
"id": "oqmd-7075",
"created_at": "2022-09-04T14:48:51.405842Z",
"updated_at": "2022-09-04T14:48:51.405868Z",
"structure_string": "Li8 Ca12 Be12 Si12 O48 F8\n1.0\n-6.311015 6.311015 6.311015\n6.311015 -6.311015 6.311015\n6.311015 6.311015 -6.311015\nBe Ca F Li O Si\n12 12 8 8 48 12\ndirect\n0.458774 0.233889 0.034718 Be\n0.075943 0.775114 0.041226 Be\n0.775114 0.041226 0.075943 Be\n0.034718 0.458774 0.233889 Be\n0.724886 0.800830 0.266112 Be\n0.465282 0.699170 0.424056 Be\n0.233889 0.034718 0.458774 Be\n0.699170 0.424056 0.465282 Be\n0.424056 0.465282 0.699170 Be\n0.800830 0.266112 0.724886 Be\n0.041226 0.075943 0.775114 Be\n0.266112 0.724886 0.800830 Be\n0.249999 0.336336 0.086336 Ca\n0.413664 0.750000 0.163663 Ca\n0.336336 0.086336 0.249999 Ca\n0.907142 0.657142 0.249999 Ca\n0.086336 0.249999 0.336336 Ca\n0.750000 0.163663 0.413664 Ca\n0.842858 0.750000 0.592857 Ca\n0.249999 0.907142 0.657142 Ca\n0.163663 0.413664 0.750000 Ca\n0.592857 0.842858 0.750000 Ca\n0.750000 0.592857 0.842858 Ca\n0.657142 0.249999 0.907142 Ca\n0.210916 0.500000 0.000000 F\n0.711500 0.500000 0.000000 F\n0.500000 0.000000 0.210916 F\n0.289083 0.289083 0.289083 F\n0.000000 0.210916 0.500000 F\n0.000000 0.711500 0.500000 F\n0.500000 0.000000 0.711500 F\n0.788499 0.788499 0.788499 F\n0.042210 0.500000 0.000000 Li\n0.545939 0.500000 0.000000 Li\n0.500000 0.000000 0.042210 Li\n0.457790 0.457790 0.457790 Li\n0.000000 0.042210 0.500000 Li\n0.000000 0.545939 0.500000 Li\n0.500000 0.000000 0.545939 Li\n0.954062 0.954062 0.954062 Li\n0.110920 0.906573 0.000844 O\n0.322382 0.143807 0.053381 O\n0.593485 0.203735 0.090138 O\n0.948686 0.767678 0.091027 O\n0.593427 0.704347 0.094270 O\n0.499157 0.405730 0.110077 O\n0.906573 0.000844 0.110920 O\n0.053381 0.322382 0.143807 O\n0.857659 0.408973 0.176651 O\n0.230999 0.821425 0.177618 O\n0.090138 0.593485 0.203735 O\n0.821425 0.177618 0.230999 O\n0.446619 0.590426 0.269001 O\n0.889749 0.886403 0.296265 O\n0.143807 0.053381 0.322382 O\n0.732323 0.681009 0.323350 O\n0.678574 0.909573 0.356193 O\n0.389923 0.795653 0.389080 O\n0.795653 0.389080 0.389923 O\n0.110077 0.499157 0.405730 O\n0.176651 0.857659 0.408973 O\n0.613597 0.503346 0.409862 O\n0.590426 0.269001 0.446619 O\n0.405730 0.110077 0.499157 O\n0.409862 0.613597 0.503346 O\n0.642341 0.818990 0.551313 O\n0.269001 0.446619 0.590426 O\n0.704347 0.094270 0.593427 O\n0.203735 0.090138 0.593485 O\n0.906516 0.996653 0.610250 O\n0.503346 0.409862 0.613597 O\n0.818990 0.551313 0.642341 O\n0.909573 0.356193 0.678574 O\n0.323350 0.732323 0.681009 O\n0.094270 0.593427 0.704347 O\n0.681009 0.323350 0.732323 O\n0.091027 0.948686 0.767678 O\n0.389080 0.389923 0.795653 O\n0.551313 0.642341 0.818990 O\n0.177618 0.230999 0.821425 O\n0.408973 0.176651 0.857659 O\n0.296265 0.889749 0.886403 O\n0.886403 0.296265 0.889749 O\n0.996653 0.610250 0.906516 O\n0.000844 0.110920 0.906573 O\n0.356193 0.678574 0.909573 O\n0.767678 0.091027 0.948686 O\n0.610250 0.906516 0.996653 O\n0.968225 0.923958 0.201642 Si\n0.766584 0.298359 0.222317 Si\n0.576041 0.544267 0.277683 Si\n0.222317 0.766584 0.298359 Si\n0.733416 0.955734 0.531775 Si\n0.277683 0.576041 0.544267 Si\n0.544267 0.277683 0.576041 Si\n0.955734 0.531775 0.733416 Si\n0.298359 0.222317 0.766584 Si\n0.201642 0.968225 0.923958 Si\n0.531775 0.733416 0.955734 Si\n0.923958 0.201642 0.968225 Si\n",
"nsites": 100,
"nelements": 6,
"elements": [
"Be",
"Ca",
"F",
"Li",
"O",
"Si"
],
"chemical_system": "Be-Ca-F-Li-O-Si",
"density": 3.140576716150888,
"density_atomic": 0.0994586068097526,
"volume": 1005.4434021108198,
"volume_molar": 6.054921693724639,
"formula_full": "Li8 Ca12 Be12 Si12 O48 F8",
"formula_reduced": "Li2Ca3Be3Si3(O6F)2",
"formula_anonymous": "A2B2C3D3E3F12",
"formation_energy": -3.19517022395229,
"spacegroup": 199
},
{
"id": "oqmd-689506",
"created_at": "2022-09-04T15:38:59.791127Z",
"updated_at": "2022-09-04T15:38:59.791158Z",
"structure_string": "Ba12 Dy8 P16 S64\n1.0\n10.365163 0.000000 0.000000\n0.000000 12.709333 0.000000\n0.000000 0.000000 19.319214\nBa Dy P S\n12 8 16 64\ndirect\n0.617594 0.250000 0.000000 Ba\n0.382407 0.750000 0.000000 Ba\n0.289393 0.391158 0.226902 Ba\n0.710606 0.891159 0.226902 Ba\n0.789393 0.391158 0.273098 Ba\n0.210606 0.891159 0.273098 Ba\n0.117593 0.250000 0.500000 Ba\n0.882407 0.750000 0.500000 Ba\n0.789393 0.108841 0.726902 Ba\n0.210606 0.608841 0.726902 Ba\n0.289393 0.108841 0.773098 Ba\n0.710606 0.608841 0.773098 Ba\n0.128182 0.112618 0.073417 Dy\n0.871818 0.612618 0.073417 Dy\n0.628182 0.112618 0.426583 Dy\n0.371819 0.612618 0.426583 Dy\n0.628182 0.387382 0.573417 Dy\n0.371819 0.887382 0.573417 Dy\n0.128182 0.387382 0.926583 Dy\n0.871818 0.887382 0.926583 Dy\n0.995813 0.360120 0.102387 P\n0.004188 0.860120 0.102387 P\n0.437484 0.047992 0.131130 P\n0.562516 0.547992 0.131130 P\n0.937484 0.047992 0.368870 P\n0.062516 0.547992 0.368870 P\n0.495812 0.360120 0.397613 P\n0.504188 0.860120 0.397613 P\n0.495812 0.139880 0.602387 P\n0.504188 0.639879 0.602387 P\n0.937484 0.452008 0.631130 P\n0.062516 0.952008 0.631130 P\n0.437484 0.452008 0.868870 P\n0.562516 0.952008 0.868870 P\n0.995813 0.139880 0.897613 P\n0.004188 0.639879 0.897613 P\n0.887821 0.401062 0.016373 S\n0.112180 0.901062 0.016373 S\n0.380226 0.084827 0.031981 S\n0.619775 0.584828 0.031981 S\n0.180636 0.330788 0.068131 S\n0.819364 0.830787 0.068131 S\n0.569791 0.386832 0.147127 S\n0.430209 0.886832 0.147127 S\n0.615850 0.105882 0.149830 S\n0.384149 0.605882 0.149830 S\n0.935138 0.229578 0.151539 S\n0.064861 0.729577 0.151539 S\n0.005001 0.485944 0.167593 S\n0.994999 0.985943 0.167593 S\n0.291185 0.114098 0.191518 S\n0.708816 0.614098 0.191518 S\n0.791185 0.114098 0.308482 S\n0.208815 0.614098 0.308482 S\n0.505001 0.485944 0.332406 S\n0.494999 0.985943 0.332406 S\n0.435138 0.229578 0.348460 S\n0.564861 0.729577 0.348460 S\n0.115851 0.105882 0.350170 S\n0.884149 0.605882 0.350170 S\n0.069791 0.386832 0.352873 S\n0.930209 0.886832 0.352873 S\n0.680636 0.330788 0.431869 S\n0.319364 0.830787 0.431869 S\n0.880225 0.084827 0.468020 S\n0.119774 0.584828 0.468020 S\n0.387821 0.401062 0.483627 S\n0.612179 0.901062 0.483627 S\n0.387821 0.098938 0.516373 S\n0.612179 0.598938 0.516373 S\n0.880225 0.415172 0.531981 S\n0.119774 0.915172 0.531981 S\n0.680636 0.169212 0.568131 S\n0.319364 0.669212 0.568131 S\n0.069791 0.113167 0.647127 S\n0.930209 0.613168 0.647127 S\n0.115851 0.394118 0.649830 S\n0.884149 0.894118 0.649830 S\n0.435138 0.270423 0.651539 S\n0.564861 0.770422 0.651539 S\n0.505001 0.014057 0.667593 S\n0.494999 0.514057 0.667593 S\n0.791185 0.385901 0.691518 S\n0.208815 0.885902 0.691518 S\n0.291185 0.385901 0.808482 S\n0.708816 0.885902 0.808482 S\n0.005001 0.014057 0.832407 S\n0.994999 0.514057 0.832407 S\n0.935138 0.270423 0.848461 S\n0.064861 0.770422 0.848461 S\n0.615850 0.394118 0.850170 S\n0.384149 0.894118 0.850170 S\n0.569791 0.113167 0.852873 S\n0.430209 0.613168 0.852873 S\n0.180636 0.169212 0.931869 S\n0.819364 0.669212 0.931869 S\n0.380226 0.415172 0.968020 S\n0.619775 0.915172 0.968020 S\n0.887821 0.098938 0.983626 S\n0.112180 0.598938 0.983626 S\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Ba",
"Dy",
"P",
"S"
],
"chemical_system": "Ba-Dy-P-S",
"density": 3.585757677176404,
"density_atomic": 0.039292680040573603,
"volume": 2545.003290606292,
"volume_molar": 15.326368050694278,
"formula_full": "Ba12 Dy8 P16 S64",
"formula_reduced": "Ba3Dy2(PS4)4",
"formula_anonymous": "A2B3C4D16",
"formation_energy": -1.39921196253547,
"spacegroup": 60
},
{
"id": "oqmd-677685",
"created_at": "2022-09-04T15:52:24.278035Z",
"updated_at": "2022-09-04T15:52:24.278063Z",
"structure_string": "Al8 Si12 H32 N8 O40\n1.0\n12.553399 0.000000 0.000000\n0.000000 6.433553 0.000000\n-0.359037 0.000000 12.555186\nAl H N O Si\n8 32 8 40 12\ndirect\n0.819144 0.865736 0.117134 Al\n0.374098 0.620153 0.185843 Al\n0.118977 0.615417 0.321328 Al\n0.682048 0.866070 0.372864 Al\n0.317952 0.366070 0.627136 Al\n0.881023 0.115417 0.678672 Al\n0.625902 0.120153 0.814157 Al\n0.180856 0.365736 0.882866 Al\n0.987309 0.356088 0.002909 H\n0.490447 0.123820 0.013429 H\n0.122834 0.004818 0.017175 H\n0.869056 0.281946 0.056577 H\n0.112617 0.769188 0.078248 H\n0.405744 0.255459 0.092408 H\n0.440786 0.012822 0.126849 H\n0.534267 0.207229 0.134654 H\n0.050133 0.031813 0.372501 H\n0.971152 0.248085 0.380344 H\n0.916262 0.005810 0.393894 H\n0.590732 0.506376 0.412725 H\n0.624563 0.260129 0.434197 H\n0.362520 0.937663 0.463345 H\n0.998424 0.101802 0.490850 H\n0.513384 0.362910 0.493129 H\n0.486616 0.862910 0.506871 H\n0.001576 0.601802 0.509150 H\n0.637480 0.437663 0.536655 H\n0.375437 0.760129 0.565803 H\n0.409268 0.006376 0.587275 H\n0.083738 0.505810 0.606106 H\n0.028848 0.748085 0.619656 H\n0.949867 0.531813 0.627499 H\n0.465733 0.707229 0.865346 H\n0.559214 0.512822 0.873151 H\n0.594256 0.755459 0.907592 H\n0.887383 0.269188 0.921752 H\n0.130944 0.781946 0.943423 H\n0.877166 0.504818 0.982825 H\n0.509553 0.623820 0.986571 H\n0.012691 0.856088 0.997091 H\n0.096281 0.854105 0.008842 N\n0.468883 0.147635 0.092896 N\n0.983782 0.098831 0.407783 N\n0.592626 0.389739 0.470972 N\n0.407374 0.889739 0.529028 N\n0.016218 0.598831 0.592217 N\n0.531117 0.647635 0.907104 N\n0.903719 0.354105 0.991158 N\n0.120767 0.344293 0.007296 O\n0.687575 0.784561 0.109493 O\n0.303272 0.431370 0.111789 O\n0.494999 0.634601 0.120459 O\n0.658667 0.384562 0.160260 O\n0.822007 0.125311 0.162149 O\n0.313102 0.863867 0.183085 O\n0.118331 0.562781 0.184473 O\n0.164808 0.156052 0.188847 O\n0.896679 0.698414 0.195331 O\n0.612441 0.676568 0.300604 O\n0.669404 0.110920 0.315166 O\n0.392878 0.528596 0.315170 O\n0.812360 0.402466 0.318398 O\n0.161418 0.874386 0.336828 O\n0.325971 0.133806 0.339306 O\n0.993171 0.576946 0.375939 O\n0.817525 0.800433 0.382965 O\n0.200392 0.447332 0.393858 O\n0.620026 0.864514 0.495169 O\n0.379974 0.364514 0.504831 O\n0.799608 0.947332 0.606142 O\n0.182475 0.300433 0.617035 O\n0.006829 0.076946 0.624061 O\n0.674029 0.633806 0.660694 O\n0.838582 0.374386 0.663172 O\n0.187640 0.902466 0.681602 O\n0.607122 0.028596 0.684830 O\n0.330596 0.610920 0.684834 O\n0.387559 0.176568 0.699396 O\n0.103321 0.198414 0.804669 O\n0.835192 0.656052 0.811153 O\n0.881669 0.062781 0.815527 O\n0.686898 0.363867 0.816915 O\n0.177993 0.625311 0.837851 O\n0.341333 0.884562 0.839740 O\n0.505001 0.134601 0.879541 O\n0.696728 0.931370 0.888211 O\n0.312425 0.284561 0.890507 O\n0.879233 0.844293 0.992704 O\n0.178109 0.376026 0.124103 Si\n0.614574 0.626652 0.174047 Si\n0.741747 0.251500 0.238403 Si\n0.241925 0.002955 0.261741 Si\n0.878630 0.622840 0.315582 Si\n0.322928 0.375018 0.386733 Si\n0.677072 0.875018 0.613267 Si\n0.121370 0.122840 0.684418 Si\n0.758075 0.502955 0.738259 Si\n0.258253 0.751500 0.761597 Si\n0.385426 0.126652 0.825953 Si\n0.821891 0.876026 0.875897 Si\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Al",
"H",
"N",
"O",
"Si"
],
"chemical_system": "Al-H-N-O-Si",
"density": 2.189766226261559,
"density_atomic": 0.0986199171158962,
"volume": 1013.9939570470533,
"volume_molar": 6.106414339126749,
"formula_full": "Al8 Si12 H32 N8 O40",
"formula_reduced": "Al2Si3H8(NO5)2",
"formula_anonymous": "A2B2C3D8E10",
"formation_energy": -2.0704247873779185,
"spacegroup": 4
},
{
"id": "oqmd-827838",
"created_at": "2022-09-04T15:23:34.280864Z",
"updated_at": "2022-09-04T15:23:34.280901Z",
"structure_string": "Na18 Ga6 P16 O58\n1.0\n9.819681 -0.000013 -0.000005\n-4.909852 8.504078 -0.000010\n0.000001 -0.000017 14.533657\nGa Na O P\n6 18 58 16\ndirect\n0.000000 0.435566 0.249999 Ga\n0.564434 0.564433 0.250000 Ga\n0.435570 0.000000 0.250001 Ga\n0.564431 0.000000 0.750000 Ga\n0.435567 0.435568 0.750000 Ga\n0.000000 0.564433 0.750002 Ga\n0.000000 0.000000 0.000000 Na\n0.741198 0.634797 0.050393 Na\n0.893597 0.258800 0.050395 Na\n0.365206 0.106406 0.050396 Na\n0.333335 0.666666 0.119918 Na\n0.666665 0.333330 0.380077 Na\n0.634796 0.741193 0.449605 Na\n0.106399 0.365203 0.449605 Na\n0.258805 0.893605 0.449608 Na\n0.000000 0.000000 0.500000 Na\n0.741195 0.106395 0.550392 Na\n0.893601 0.634797 0.550395 Na\n0.365204 0.258807 0.550395 Na\n0.333335 0.666670 0.619923 Na\n0.666666 0.333335 0.880082 Na\n0.634794 0.893594 0.949604 Na\n0.106404 0.741202 0.949606 Na\n0.258802 0.365204 0.949607 Na\n0.666661 0.333332 0.036738 O\n0.784527 0.998319 0.076671 O\n0.001677 0.786209 0.076672 O\n0.213789 0.215465 0.076675 O\n0.657473 0.743138 0.161255 O\n0.085660 0.342516 0.161259 O\n0.256850 0.914339 0.161264 O\n0.533184 0.914108 0.165566 O\n0.085893 0.619080 0.165569 O\n0.380922 0.466812 0.165570 O\n0.807167 0.319147 0.178966 O\n0.680856 0.488024 0.178967 O\n0.511978 0.192833 0.178971 O\n0.794332 0.000000 0.249996 O\n0.000000 0.794334 0.249996 O\n0.205658 0.205667 0.250007 O\n0.488032 0.680862 0.321033 O\n0.192827 0.511971 0.321034 O\n0.319143 0.807177 0.321035 O\n0.914109 0.533187 0.334431 O\n0.619077 0.085882 0.334432 O\n0.466811 0.380927 0.334434 O\n0.914335 0.256846 0.338734 O\n0.743145 0.657482 0.338740 O\n0.342523 0.085669 0.338742 O\n0.786216 0.001672 0.423324 O\n0.998326 0.784533 0.423327 O\n0.215466 0.213790 0.423330 O\n0.333333 0.666666 0.463275 O\n0.666667 0.333333 0.536724 O\n0.784533 0.786209 0.576671 O\n0.001674 0.215467 0.576673 O\n0.213784 0.998328 0.576676 O\n0.657477 0.914330 0.661258 O\n0.256855 0.342519 0.661260 O\n0.085665 0.743153 0.661267 O\n0.533189 0.619073 0.665565 O\n0.380923 0.914117 0.665568 O\n0.085891 0.466813 0.665569 O\n0.680857 0.192823 0.678964 O\n0.511968 0.319138 0.678966 O\n0.807173 0.488030 0.678966 O\n0.794342 0.794333 0.749993 O\n0.205668 0.000000 0.750004 O\n0.000000 0.205666 0.750004 O\n0.488021 0.807166 0.821029 O\n0.319145 0.511976 0.821033 O\n0.192832 0.680852 0.821035 O\n0.619079 0.533189 0.834431 O\n0.914107 0.380920 0.834431 O\n0.466816 0.085892 0.834434 O\n0.743150 0.085662 0.838735 O\n0.914340 0.657483 0.838740 O\n0.342527 0.256862 0.838746 O\n0.786210 0.784534 0.923325 O\n0.998322 0.213790 0.923328 O\n0.215473 0.001681 0.923330 O\n0.333340 0.666670 0.963262 O\n0.666665 0.333334 0.142898 P\n0.689832 0.913338 0.160878 P\n0.086651 0.776490 0.160883 P\n0.223505 0.310160 0.160885 P\n0.776492 0.086646 0.339115 P\n0.913344 0.689837 0.339117 P\n0.310164 0.223512 0.339122 P\n0.333334 0.666670 0.357104 P\n0.666667 0.333331 0.642896 P\n0.689836 0.776489 0.660878 P\n0.086657 0.310164 0.660883 P\n0.223509 0.913354 0.660885 P\n0.776495 0.689839 0.839114 P\n0.913349 0.223509 0.839118 P\n0.310168 0.086661 0.839122 P\n0.333335 0.666666 0.857102 P\n",
"nsites": 98,
"nelements": 4,
"elements": [
"Ga",
"Na",
"O",
"P"
],
"chemical_system": "Ga-Na-O-P",
"density": 3.0862499894731337,
"density_atomic": 0.08074709123925025,
"volume": 1213.6660094619397,
"volume_molar": 7.458028106742136,
"formula_full": "Na18 Ga6 P16 O58",
"formula_reduced": "Na9Ga3P8O29",
"formula_anonymous": "A3B8C9D29",
"formation_energy": -2.50801839948629,
"spacegroup": 165
},
{
"id": "oqmd-1282810",
"created_at": "2022-09-04T15:42:24.298661Z",
"updated_at": "2022-09-04T15:42:24.298689Z",
"structure_string": "Li28 Pr12 Zr8 O48\n1.0\n11.065782 0.000000 0.000000\n-4.042108 10.301111 0.000000\n-3.511837 -5.150556 9.142773\nLi O Pr Zr\n28 48 12 8\ndirect\n0.115872 0.783259 0.011149 Li\n0.395277 0.227890 0.011150 Li\n0.808498 0.058497 0.116995 Li\n0.895277 0.884127 0.167387 Li\n0.772110 0.283260 0.167388 Li\n0.625000 0.375000 0.250000 Li\n0.058496 0.441502 0.250000 Li\n0.125001 0.875000 0.250000 Li\n0.691503 0.808498 0.250001 Li\n0.615872 0.604722 0.332612 Li\n0.216740 0.727890 0.332614 Li\n0.441503 0.691503 0.383006 Li\n0.272110 0.104722 0.488850 Li\n0.716740 0.384127 0.488850 Li\n0.727890 0.895277 0.511149 Li\n0.283260 0.615874 0.511151 Li\n0.558497 0.308498 0.616996 Li\n0.783260 0.272110 0.667387 Li\n0.384128 0.395277 0.667387 Li\n0.874999 0.125000 0.749999 Li\n0.374999 0.624999 0.749999 Li\n0.308498 0.191503 0.750000 Li\n0.941503 0.558498 0.750001 Li\n0.227890 0.716740 0.832612 Li\n0.104723 0.115874 0.832614 Li\n0.191503 0.941502 0.883006 Li\n0.884127 0.216740 0.988849 Li\n0.604723 0.772110 0.988850 Li\n0.310872 0.902217 0.021752 O\n0.210880 0.119534 0.021752 O\n0.880466 0.402217 0.091345 O\n0.710880 0.689128 0.091346 O\n0.613041 0.407771 0.092454 O\n0.979413 0.684683 0.092454 O\n0.598142 0.917409 0.123689 O\n0.025547 0.206281 0.123691 O\n0.206280 0.582591 0.180733 O\n0.474453 0.598144 0.180734 O\n0.113041 0.020587 0.205270 O\n0.592230 0.184683 0.205271 O\n0.479413 0.386959 0.294730 O\n0.315317 0.907770 0.294730 O\n0.901857 0.025547 0.319266 O\n0.917410 0.293719 0.319266 O\n0.582591 0.901857 0.376310 O\n0.293719 0.474453 0.376311 O\n0.815316 0.520587 0.407545 O\n0.092230 0.886959 0.407546 O\n0.097782 0.619533 0.408653 O\n0.810871 0.789121 0.408655 O\n0.597782 0.189128 0.478248 O\n0.380466 0.289121 0.478249 O\n0.619533 0.710879 0.521752 O\n0.402218 0.810871 0.521752 O\n0.189128 0.210880 0.591346 O\n0.902218 0.380466 0.591346 O\n0.184682 0.479412 0.592453 O\n0.907770 0.113041 0.592454 O\n0.706281 0.525547 0.623690 O\n0.417410 0.098144 0.623691 O\n0.098142 0.974452 0.680732 O\n0.082590 0.706281 0.680734 O\n0.684682 0.092229 0.705270 O\n0.520587 0.613041 0.705271 O\n0.886959 0.979412 0.794729 O\n0.407770 0.815316 0.794729 O\n0.793718 0.417409 0.819266 O\n0.525547 0.401857 0.819267 O\n0.401857 0.082591 0.876310 O\n0.974453 0.793720 0.876310 O\n0.386958 0.592229 0.907546 O\n0.020588 0.315316 0.907547 O\n0.289121 0.310872 0.908654 O\n0.119534 0.597783 0.908655 O\n0.789120 0.880466 0.978248 O\n0.689128 0.097783 0.978249 O\n0.377215 0.749999 0.127215 Pr\n0.250001 0.377217 0.127217 Pr\n0.374999 0.125000 0.250000 Pr\n0.875000 0.625000 0.250000 Pr\n0.750001 0.122784 0.372783 Pr\n0.122784 0.250000 0.372784 Pr\n0.877216 0.749999 0.627216 Pr\n0.250001 0.877217 0.627217 Pr\n0.125000 0.375000 0.749999 Pr\n0.625000 0.875000 0.749999 Pr\n0.622784 0.250000 0.872783 Pr\n0.750001 0.622785 0.872784 Pr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.499999 Zr\n0.500000 0.500000 0.499999 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.500000 Zr\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"O",
"Pr",
"Zr"
],
"chemical_system": "Li-O-Pr-Zr",
"density": 5.390230860157528,
"density_atomic": 0.0921143132914247,
"volume": 1042.1833108203505,
"volume_molar": 6.537681870294772,
"formula_full": "Li28 Pr12 Zr8 O48",
"formula_reduced": "Li7Pr3Zr2O12",
"formula_anonymous": "A2B3C7D12",
"formation_energy": -2.94522289564771,
"spacegroup": 142
},
{
"id": "oqmd-1282805",
"created_at": "2022-09-04T15:42:24.471205Z",
"updated_at": "2022-09-04T15:42:24.471222Z",
"structure_string": "Li28 La12 Te8 O48\n1.0\n11.387300 0.000000 0.000000\n-4.179771 10.592455 0.000000\n-3.603764 -5.296228 9.414534\nLa Li O Te\n12 28 48 8\ndirect\n0.250000 0.377266 0.127266 La\n0.377265 0.750000 0.127266 La\n0.375000 0.125000 0.250000 La\n0.875000 0.625000 0.250000 La\n0.750000 0.122735 0.372734 La\n0.122735 0.250000 0.372735 La\n0.877265 0.750000 0.627266 La\n0.250000 0.877266 0.627266 La\n0.125001 0.375000 0.750000 La\n0.625000 0.875000 0.750000 La\n0.622735 0.250000 0.872735 La\n0.750000 0.622735 0.872735 La\n0.115905 0.783606 0.011461 Li\n0.395556 0.227855 0.011462 Li\n0.807907 0.057908 0.115815 Li\n0.772145 0.283606 0.167700 Li\n0.895557 0.884095 0.167700 Li\n0.057907 0.442092 0.250000 Li\n0.692093 0.807907 0.250000 Li\n0.124999 0.875000 0.250000 Li\n0.625000 0.375000 0.250000 Li\n0.615905 0.604444 0.332299 Li\n0.216394 0.727855 0.332299 Li\n0.442092 0.692092 0.384185 Li\n0.716394 0.384094 0.488538 Li\n0.272144 0.104444 0.488539 Li\n0.727854 0.895556 0.511460 Li\n0.283606 0.615905 0.511461 Li\n0.557907 0.307907 0.615814 Li\n0.783606 0.272144 0.667700 Li\n0.384095 0.395556 0.667700 Li\n0.874999 0.125000 0.750000 Li\n0.307908 0.192092 0.750000 Li\n0.942092 0.557907 0.750000 Li\n0.375000 0.625000 0.750000 Li\n0.227855 0.716394 0.832298 Li\n0.104444 0.115905 0.832299 Li\n0.192092 0.942093 0.884186 Li\n0.884095 0.216395 0.988539 Li\n0.604444 0.772145 0.988539 Li\n0.208727 0.118737 0.021248 O\n0.312521 0.902512 0.021248 O\n0.708726 0.687478 0.089990 O\n0.881264 0.402512 0.089991 O\n0.981108 0.683208 0.092570 O\n0.611463 0.409362 0.092571 O\n0.597914 0.918915 0.122271 O\n0.024358 0.203357 0.122272 O\n0.203356 0.581085 0.178999 O\n0.475644 0.597915 0.178999 O\n0.590638 0.183209 0.202100 O\n0.111463 0.018892 0.202101 O\n0.481108 0.388538 0.297899 O\n0.316791 0.909362 0.297899 O\n0.918916 0.296645 0.321001 O\n0.902086 0.024357 0.321002 O\n0.296645 0.475644 0.377729 O\n0.581084 0.902086 0.377729 O\n0.816792 0.518892 0.407430 O\n0.090639 0.888539 0.407431 O\n0.812522 0.791273 0.410010 O\n0.097489 0.618737 0.410011 O\n0.597488 0.187479 0.478751 O\n0.381264 0.291273 0.478752 O\n0.618736 0.708726 0.521249 O\n0.402512 0.812522 0.521249 O\n0.902512 0.381264 0.589990 O\n0.187479 0.208727 0.589991 O\n0.909362 0.111462 0.592571 O\n0.183209 0.481108 0.592571 O\n0.703355 0.524357 0.622270 O\n0.418915 0.097914 0.622272 O\n0.081085 0.703356 0.678998 O\n0.097915 0.975644 0.678999 O\n0.518891 0.611461 0.702099 O\n0.683208 0.090638 0.702100 O\n0.409361 0.816791 0.797900 O\n0.888538 0.981108 0.797900 O\n0.524358 0.402087 0.821002 O\n0.796646 0.418916 0.821002 O\n0.402086 0.081084 0.877730 O\n0.975644 0.796645 0.877730 O\n0.018891 0.316792 0.907430 O\n0.388538 0.590638 0.907430 O\n0.291273 0.312522 0.910010 O\n0.118737 0.597488 0.910010 O\n0.791273 0.881263 0.978750 O\n0.687478 0.097488 0.978751 O\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.500001 Te\n0.500001 0.500001 0.500001 Te\n",
"nsites": 96,
"nelements": 4,
"elements": [
"La",
"Li",
"O",
"Te"
],
"chemical_system": "La-Li-O-Te",
"density": 5.3373285794557805,
"density_atomic": 0.0845385928753686,
"volume": 1135.5760337947477,
"volume_molar": 7.123540332494258,
"formula_full": "Li28 La12 Te8 O48",
"formula_reduced": "Li7La3(TeO6)2",
"formula_anonymous": "A2B3C7D12",
"formation_energy": -2.36647219488382,
"spacegroup": 142
},
{
"id": "oqmd-33796",
"created_at": "2022-09-04T15:52:21.397150Z",
"updated_at": "2022-09-04T15:52:21.397161Z",
"structure_string": "Mg12 B28 Cl4 O52\n1.0\n8.519684 0.000000 0.000000\n0.000000 8.520875 0.000000\n0.000000 0.000000 12.061337\nB Cl Mg O\n28 4 12 52\ndirect\n0.002244 0.003227 0.001170 B\n0.502244 0.996773 0.001170 B\n0.001639 0.497846 0.001754 B\n0.501639 0.502154 0.001754 B\n0.594205 0.250005 0.074247 B\n0.094205 0.749995 0.074247 B\n0.953715 0.250734 0.101606 B\n0.453715 0.749266 0.101606 B\n0.756215 0.252620 0.248968 B\n0.256215 0.747380 0.248968 B\n0.752478 0.096543 0.421023 B\n0.252478 0.903457 0.421023 B\n0.752582 0.403817 0.421501 B\n0.252582 0.596183 0.421501 B\n0.497756 0.003227 0.501170 B\n0.997756 0.996773 0.501170 B\n0.498361 0.497846 0.501754 B\n0.998361 0.502154 0.501754 B\n0.905795 0.250005 0.574247 B\n0.405795 0.749995 0.574247 B\n0.546285 0.250734 0.601606 B\n0.046285 0.749266 0.601606 B\n0.743785 0.252620 0.748968 B\n0.243785 0.747380 0.748968 B\n0.747522 0.096543 0.921023 B\n0.247522 0.903457 0.921023 B\n0.747418 0.403817 0.921501 B\n0.247418 0.596183 0.921501 B\n0.274368 0.249663 0.262701 Cl\n0.774368 0.750337 0.262701 Cl\n0.225632 0.249663 0.762701 Cl\n0.725632 0.750337 0.762701 Cl\n0.482760 0.030554 0.251528 Mg\n0.982760 0.969446 0.251528 Mg\n0.483260 0.468897 0.254087 Mg\n0.983260 0.531103 0.254087 Mg\n0.241776 0.248760 0.475257 Mg\n0.741776 0.751240 0.475257 Mg\n0.017240 0.030554 0.751528 Mg\n0.517240 0.969446 0.751528 Mg\n0.016740 0.468897 0.754087 Mg\n0.516740 0.531103 0.754087 Mg\n0.258224 0.248760 0.975257 Mg\n0.758224 0.751240 0.975257 Mg\n0.465801 0.336168 0.022186 O\n0.965801 0.663832 0.022186 O\n0.043303 0.171144 0.025074 O\n0.543303 0.828856 0.025074 O\n0.550109 0.089673 0.097119 O\n0.050109 0.910327 0.097119 O\n0.961543 0.411847 0.106558 O\n0.461543 0.588153 0.106558 O\n0.639993 0.326907 0.176519 O\n0.139993 0.673093 0.176519 O\n0.882893 0.168547 0.186396 O\n0.382893 0.831453 0.186396 O\n0.829610 0.374752 0.316036 O\n0.329610 0.625248 0.316036 O\n0.675359 0.134886 0.317258 O\n0.175359 0.865114 0.317258 O\n0.911372 0.040413 0.401105 O\n0.411372 0.959587 0.401105 O\n0.588035 0.442612 0.405260 O\n0.088035 0.557388 0.405260 O\n0.331393 0.471405 0.480477 O\n0.831393 0.528595 0.480477 O\n0.165149 0.021027 0.481910 O\n0.665149 0.978973 0.481910 O\n0.766314 0.249717 0.491059 O\n0.266314 0.750283 0.491059 O\n0.034199 0.336168 0.522186 O\n0.534199 0.663832 0.522186 O\n0.456697 0.171144 0.525074 O\n0.956697 0.828856 0.525074 O\n0.949891 0.089673 0.597119 O\n0.449891 0.910327 0.597119 O\n0.538457 0.411847 0.606558 O\n0.038457 0.588153 0.606558 O\n0.860007 0.326907 0.676519 O\n0.360007 0.673093 0.676519 O\n0.617107 0.168547 0.686396 O\n0.117107 0.831453 0.686396 O\n0.670390 0.374752 0.816036 O\n0.170390 0.625248 0.816036 O\n0.824641 0.134886 0.817258 O\n0.324641 0.865114 0.817258 O\n0.588628 0.040413 0.901105 O\n0.088628 0.959587 0.901105 O\n0.911965 0.442612 0.905260 O\n0.411965 0.557388 0.905260 O\n0.168607 0.471405 0.980477 O\n0.668607 0.528595 0.980477 O\n0.334851 0.021027 0.981910 O\n0.834851 0.978973 0.981910 O\n0.733686 0.249717 0.991059 O\n0.233686 0.750283 0.991059 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"B",
"Cl",
"Mg",
"O"
],
"chemical_system": "B-Cl-Mg-O",
"density": 2.9739470672494086,
"density_atomic": 0.10963976596886792,
"volume": 875.5947183183434,
"volume_molar": 5.492661085860015,
"formula_full": "Mg12 B28 Cl4 O52",
"formula_reduced": "Mg3B7ClO13",
"formula_anonymous": "AB3C7D13",
"formation_energy": -2.765993755501789,
"spacegroup": 29
},
{
"id": "oqmd-688330",
"created_at": "2022-09-04T15:52:21.647512Z",
"updated_at": "2022-09-04T15:52:21.647545Z",
"structure_string": "Na8 Al12 P12 H8 O56\n1.0\n8.405719 0.000000 0.000000\n0.000000 8.412527 0.000000\n0.000000 0.000000 14.278069\nAl H Na O P\n12 8 8 56 12\ndirect\n0.865980 0.388193 0.050441 Al\n0.140837 0.857966 0.136251 Al\n0.629917 0.596826 0.208233 Al\n0.370083 0.096826 0.291767 Al\n0.859163 0.357966 0.363749 Al\n0.134020 0.888193 0.449559 Al\n0.634020 0.611807 0.550441 Al\n0.359163 0.142034 0.636251 Al\n0.870083 0.403174 0.708233 Al\n0.129917 0.903174 0.791767 Al\n0.640837 0.642034 0.863749 Al\n0.365980 0.111807 0.949559 Al\n0.837058 0.647799 0.106291 H\n0.395281 0.865230 0.202261 H\n0.604719 0.365230 0.297739 H\n0.162942 0.147799 0.393709 H\n0.662942 0.352201 0.606291 H\n0.104719 0.134770 0.702261 H\n0.895281 0.634770 0.797739 H\n0.337058 0.852201 0.893709 H\n0.247535 0.470805 0.040223 Na\n0.734773 0.993066 0.212944 Na\n0.265227 0.493066 0.287056 Na\n0.752465 0.970805 0.459777 Na\n0.252465 0.529195 0.540223 Na\n0.765227 0.006934 0.712944 Na\n0.234773 0.506934 0.787056 Na\n0.747535 0.029195 0.959777 Na\n0.491560 0.959644 0.010347 O\n0.000000 0.831527 0.037143 O\n0.392799 0.241472 0.050051 O\n0.289209 0.750687 0.066908 O\n0.690319 0.264006 0.077080 O\n0.775534 0.550485 0.113222 O\n0.019174 0.329825 0.129652 O\n0.568428 0.770522 0.131468 O\n0.482482 0.450644 0.155537 O\n0.023744 0.035253 0.159953 O\n0.524513 0.162144 0.204935 O\n0.303421 0.936272 0.209451 O\n0.076723 0.705455 0.216043 O\n0.214747 0.235031 0.241349 O\n0.785253 0.735031 0.258651 O\n0.923277 0.205455 0.283957 O\n0.696579 0.436272 0.290549 O\n0.475487 0.662144 0.295065 O\n0.976256 0.535253 0.340047 O\n0.517518 0.950644 0.344463 O\n0.431572 0.270522 0.368532 O\n0.980826 0.829825 0.370348 O\n0.224466 0.050485 0.386778 O\n0.309681 0.764006 0.422920 O\n0.710791 0.250687 0.433092 O\n0.607201 0.741472 0.449949 O\n0.000000 0.331527 0.462857 O\n0.508440 0.459644 0.489653 O\n0.008440 0.040356 0.510347 O\n0.500000 0.168473 0.537143 O\n0.107201 0.758528 0.550051 O\n0.210791 0.249313 0.566908 O\n0.809681 0.735994 0.577080 O\n0.724466 0.449515 0.613222 O\n0.480826 0.670175 0.629652 O\n0.931572 0.229478 0.631468 O\n0.017518 0.549356 0.655537 O\n0.476256 0.964747 0.659953 O\n0.975487 0.837856 0.704935 O\n0.196579 0.063728 0.709451 O\n0.423277 0.294545 0.716043 O\n0.285253 0.764969 0.741349 O\n0.714747 0.264969 0.758651 O\n0.576723 0.794545 0.783957 O\n0.803421 0.563728 0.790549 O\n0.024513 0.337856 0.795065 O\n0.523744 0.464747 0.840047 O\n0.982482 0.049356 0.844463 O\n0.068428 0.729478 0.868532 O\n0.519174 0.170175 0.870348 O\n0.275534 0.949515 0.886778 O\n0.190319 0.235994 0.922920 O\n0.789209 0.749313 0.933092 O\n0.892799 0.258528 0.949949 O\n0.500000 0.668473 0.962857 O\n0.991560 0.540356 0.989653 O\n0.466036 0.786418 0.042839 P\n0.523716 0.279620 0.122354 P\n0.047689 0.200630 0.203884 P\n0.952311 0.700630 0.296116 P\n0.476284 0.779620 0.377646 P\n0.533964 0.286418 0.457161 P\n0.033964 0.213582 0.542839 P\n0.976284 0.720380 0.622354 P\n0.452311 0.799370 0.703884 P\n0.547689 0.299370 0.796116 P\n0.023716 0.220380 0.877646 P\n0.966036 0.713582 0.957161 P\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Al",
"H",
"Na",
"O",
"P"
],
"chemical_system": "Al-H-Na-O-P",
"density": 2.9331203923624423,
"density_atomic": 0.09508246187020529,
"volume": 1009.6499197827588,
"volume_molar": 6.33359784922342,
"formula_full": "Na8 Al12 P12 H8 O56",
"formula_reduced": "Na2Al3P3(HO7)2",
"formula_anonymous": "A2B2C3D3E14",
"formation_energy": -2.6658465911564178,
"spacegroup": 19
},
{
"id": "oqmd-36499",
"created_at": "2022-09-04T15:52:21.289453Z",
"updated_at": "2022-09-04T15:52:21.289479Z",
"structure_string": "Cd8 B32 O56\n1.0\n8.179677 0.000000 0.000000\n0.000000 8.632820 0.000000\n0.000000 0.000000 14.122493\nB Cd O\n32 8 56\ndirect\n0.782274 0.363243 0.048140 B\n0.717726 0.863243 0.048140 B\n0.045810 0.222417 0.064251 B\n0.454190 0.722417 0.064251 B\n0.989835 0.449560 0.157857 B\n0.510166 0.949560 0.157857 B\n0.983752 0.183461 0.235212 B\n0.516249 0.683461 0.235212 B\n0.483751 0.183461 0.264788 B\n0.016249 0.683461 0.264788 B\n0.489835 0.449560 0.342143 B\n0.010165 0.949560 0.342143 B\n0.545810 0.222417 0.435749 B\n0.954190 0.722417 0.435749 B\n0.282274 0.363243 0.451861 B\n0.217726 0.863243 0.451861 B\n0.782274 0.136757 0.548140 B\n0.717726 0.636757 0.548140 B\n0.045810 0.277583 0.564252 B\n0.454190 0.777582 0.564252 B\n0.989835 0.050440 0.657858 B\n0.510166 0.550440 0.657858 B\n0.983752 0.316538 0.735212 B\n0.516249 0.816538 0.735212 B\n0.483751 0.316538 0.764788 B\n0.016249 0.816538 0.764788 B\n0.489835 0.050440 0.842142 B\n0.010165 0.550440 0.842142 B\n0.545810 0.277583 0.935748 B\n0.954190 0.777582 0.935748 B\n0.282274 0.136757 0.951860 B\n0.217726 0.636757 0.951860 B\n0.376882 0.388793 0.111484 Cd\n0.123119 0.888793 0.111484 Cd\n0.876882 0.388793 0.388516 Cd\n0.623119 0.888793 0.388516 Cd\n0.376882 0.111207 0.611484 Cd\n0.123119 0.611207 0.611484 Cd\n0.876882 0.111207 0.888516 Cd\n0.623119 0.611207 0.888516 Cd\n0.631692 0.373145 0.005389 O\n0.868308 0.873145 0.005389 O\n0.882096 0.241975 0.022603 O\n0.617905 0.741975 0.022603 O\n0.107776 0.373414 0.092818 O\n0.392225 0.873414 0.092818 O\n0.829049 0.467535 0.114121 O\n0.670952 0.967535 0.114121 O\n0.034047 0.121962 0.150602 O\n0.465954 0.621962 0.150602 O\n0.446657 0.099058 0.186392 O\n0.053343 0.599058 0.186392 O\n0.967398 0.342121 0.242740 O\n0.532603 0.842121 0.242740 O\n0.467397 0.342121 0.257261 O\n0.032603 0.842121 0.257261 O\n0.946657 0.099058 0.313608 O\n0.553343 0.599058 0.313608 O\n0.534047 0.121962 0.349399 O\n0.965954 0.621962 0.349399 O\n0.329048 0.467535 0.385879 O\n0.170952 0.967535 0.385879 O\n0.607776 0.373414 0.407182 O\n0.892225 0.873414 0.407182 O\n0.382096 0.241975 0.477397 O\n0.117904 0.741975 0.477397 O\n0.131692 0.373145 0.494611 O\n0.368308 0.873145 0.494611 O\n0.631692 0.126855 0.505390 O\n0.868308 0.626855 0.505390 O\n0.882096 0.258025 0.522603 O\n0.617905 0.758025 0.522603 O\n0.107776 0.126586 0.592818 O\n0.392225 0.626585 0.592818 O\n0.829049 0.032464 0.614121 O\n0.670952 0.532464 0.614121 O\n0.034047 0.378038 0.650602 O\n0.465954 0.878037 0.650602 O\n0.446657 0.400942 0.686392 O\n0.053343 0.900942 0.686392 O\n0.967398 0.157879 0.742740 O\n0.532603 0.657879 0.742740 O\n0.467397 0.157879 0.757260 O\n0.032603 0.657879 0.757260 O\n0.946657 0.400942 0.813608 O\n0.553343 0.900942 0.813608 O\n0.534047 0.378038 0.849398 O\n0.965954 0.878037 0.849398 O\n0.329048 0.032464 0.885879 O\n0.170952 0.532464 0.885879 O\n0.607776 0.126586 0.907182 O\n0.892225 0.626585 0.907182 O\n0.382096 0.258025 0.977397 O\n0.117904 0.758025 0.977397 O\n0.131692 0.126855 0.994611 O\n0.368308 0.626855 0.994611 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"B",
"Cd",
"O"
],
"chemical_system": "B-Cd-O",
"density": 3.5653931183507384,
"density_atomic": 0.09626557842172044,
"volume": 997.2411901941005,
"volume_molar": 6.255757103144588,
"formula_full": "Cd8 B32 O56",
"formula_reduced": "CdB4O7",
"formula_anonymous": "AB4C7",
"formation_energy": -2.48698028478344,
"spacegroup": 61
},
{
"id": "oqmd-1381954",
"created_at": "2022-09-04T15:47:32.798425Z",
"updated_at": "2022-09-04T15:47:32.798455Z",
"structure_string": "B16 N16 O64\n1.0\n7.158307 0.000000 0.000000\n0.000000 16.453898 0.000000\n0.000000 0.000000 7.750227\nB N O\n16 16 64\ndirect\n0.232569 0.303329 0.045604 B\n0.267431 0.803329 0.045604 B\n0.883241 0.444210 0.162113 B\n0.616759 0.944210 0.162113 B\n0.383240 0.444210 0.337887 B\n0.116759 0.944210 0.337887 B\n0.732568 0.303329 0.454396 B\n0.767431 0.803329 0.454396 B\n0.232569 0.196671 0.545603 B\n0.267431 0.696670 0.545603 B\n0.883241 0.055790 0.662112 B\n0.616759 0.555790 0.662112 B\n0.383240 0.055790 0.837888 B\n0.116759 0.555790 0.837888 B\n0.732568 0.196671 0.954397 B\n0.767431 0.696670 0.954397 B\n0.216209 0.455377 0.052293 N\n0.283791 0.955377 0.052293 N\n0.898937 0.289375 0.167186 N\n0.601062 0.789375 0.167186 N\n0.398936 0.289375 0.332813 N\n0.101063 0.789375 0.332813 N\n0.716208 0.455377 0.447707 N\n0.783791 0.955377 0.447707 N\n0.216209 0.044623 0.552292 N\n0.283791 0.544623 0.552292 N\n0.898937 0.210625 0.667186 N\n0.601062 0.710626 0.667186 N\n0.398936 0.210625 0.832814 N\n0.101063 0.710626 0.832814 N\n0.716208 0.044623 0.947708 N\n0.783791 0.544623 0.947708 N\n0.677885 0.116546 0.026722 O\n0.822115 0.616546 0.026722 O\n0.737042 0.489869 0.073465 O\n0.762958 0.989869 0.073465 O\n0.844100 0.362612 0.088773 O\n0.655899 0.862612 0.088773 O\n0.071919 0.260259 0.120338 O\n0.428082 0.760259 0.120338 O\n0.773311 0.231969 0.128158 O\n0.726689 0.731969 0.128158 O\n0.068105 0.484044 0.148722 O\n0.431895 0.984044 0.148722 O\n0.375858 0.452143 0.148861 O\n0.124141 0.952143 0.148861 O\n0.403056 0.296050 0.150744 O\n0.096943 0.796050 0.150744 O\n0.903056 0.296050 0.349257 O\n0.596944 0.796050 0.349257 O\n0.875858 0.452143 0.351138 O\n0.624142 0.952143 0.351138 O\n0.568105 0.484044 0.351279 O\n0.931895 0.984044 0.351279 O\n0.273312 0.231969 0.371843 O\n0.226689 0.731969 0.371843 O\n0.571919 0.260259 0.379661 O\n0.928081 0.760259 0.379661 O\n0.344101 0.362612 0.411228 O\n0.155899 0.862612 0.411228 O\n0.237041 0.489869 0.426535 O\n0.262959 0.989869 0.426535 O\n0.177886 0.116546 0.473279 O\n0.322114 0.616546 0.473279 O\n0.677885 0.383454 0.526721 O\n0.822115 0.883453 0.526721 O\n0.737042 0.010131 0.573465 O\n0.762958 0.510131 0.573465 O\n0.844100 0.137388 0.588772 O\n0.655899 0.637388 0.588772 O\n0.071919 0.239741 0.620338 O\n0.428082 0.739741 0.620338 O\n0.773311 0.268031 0.628157 O\n0.726689 0.768031 0.628157 O\n0.068105 0.015956 0.648722 O\n0.431895 0.515956 0.648722 O\n0.375858 0.047857 0.648861 O\n0.124141 0.547857 0.648861 O\n0.403056 0.203950 0.650744 O\n0.096943 0.703950 0.650744 O\n0.903056 0.203950 0.849256 O\n0.596944 0.703950 0.849256 O\n0.875858 0.047857 0.851139 O\n0.624142 0.547857 0.851139 O\n0.568105 0.015956 0.851278 O\n0.931895 0.515956 0.851278 O\n0.273312 0.268031 0.871843 O\n0.226689 0.768031 0.871843 O\n0.571919 0.239741 0.879662 O\n0.928081 0.739741 0.879662 O\n0.344101 0.137388 0.911228 O\n0.155899 0.637388 0.911228 O\n0.237041 0.010131 0.926535 O\n0.262959 0.510131 0.926535 O\n0.177886 0.383454 0.973279 O\n0.322114 0.883453 0.973279 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"B",
"N",
"O"
],
"chemical_system": "B-N-O",
"density": 2.5850165231556983,
"density_atomic": 0.1051665650495972,
"volume": 912.8376490638998,
"volume_molar": 5.726288347594049,
"formula_full": "B16 N16 O64",
"formula_reduced": "BNO4",
"formula_anonymous": "ABC4",
"formation_energy": -0.912420191476421,
"spacegroup": 61
},
{
"id": "oqmd-1282803",
"created_at": "2022-09-04T15:42:24.256146Z",
"updated_at": "2022-09-04T15:42:24.256166Z",
"structure_string": "Li28 La12 Sn8 O48\n1.0\n11.425412 0.000000 0.000000\n-4.193762 10.627907 0.000000\n-3.615825 -5.313954 9.446044\nLa Li O Sn\n12 28 48 8\ndirect\n0.250000 0.377266 0.127266 La\n0.377265 0.750000 0.127266 La\n0.375000 0.125000 0.250000 La\n0.875000 0.625000 0.250000 La\n0.750000 0.122735 0.372734 La\n0.122735 0.250000 0.372735 La\n0.877265 0.750000 0.627266 La\n0.250000 0.877266 0.627266 La\n0.125001 0.375000 0.750000 La\n0.625000 0.875000 0.750000 La\n0.622735 0.250000 0.872735 La\n0.750000 0.622735 0.872735 La\n0.115905 0.783606 0.011461 Li\n0.395556 0.227855 0.011462 Li\n0.807907 0.057908 0.115815 Li\n0.772145 0.283606 0.167700 Li\n0.895557 0.884095 0.167700 Li\n0.057907 0.442092 0.250000 Li\n0.692093 0.807907 0.250000 Li\n0.124999 0.875000 0.250000 Li\n0.625000 0.375000 0.250000 Li\n0.615905 0.604444 0.332299 Li\n0.216394 0.727855 0.332299 Li\n0.442092 0.692092 0.384185 Li\n0.716394 0.384094 0.488538 Li\n0.272144 0.104444 0.488539 Li\n0.727854 0.895556 0.511460 Li\n0.283606 0.615905 0.511461 Li\n0.557907 0.307907 0.615814 Li\n0.783606 0.272144 0.667700 Li\n0.384095 0.395556 0.667700 Li\n0.874999 0.125000 0.750000 Li\n0.307908 0.192092 0.750000 Li\n0.942092 0.557907 0.750000 Li\n0.375000 0.625000 0.750000 Li\n0.227855 0.716394 0.832298 Li\n0.104444 0.115905 0.832299 Li\n0.192092 0.942093 0.884186 Li\n0.884095 0.216395 0.988539 Li\n0.604444 0.772145 0.988539 Li\n0.208727 0.118737 0.021248 O\n0.312521 0.902512 0.021248 O\n0.708726 0.687478 0.089990 O\n0.881264 0.402512 0.089991 O\n0.981108 0.683208 0.092570 O\n0.611463 0.409362 0.092571 O\n0.597914 0.918915 0.122271 O\n0.024358 0.203357 0.122272 O\n0.203356 0.581085 0.178999 O\n0.475644 0.597915 0.178999 O\n0.590638 0.183209 0.202100 O\n0.111463 0.018892 0.202101 O\n0.481108 0.388538 0.297899 O\n0.316791 0.909362 0.297899 O\n0.918916 0.296645 0.321001 O\n0.902086 0.024357 0.321002 O\n0.296645 0.475644 0.377729 O\n0.581084 0.902086 0.377729 O\n0.816792 0.518892 0.407430 O\n0.090639 0.888539 0.407431 O\n0.812522 0.791273 0.410010 O\n0.097489 0.618737 0.410011 O\n0.597488 0.187479 0.478751 O\n0.381264 0.291273 0.478752 O\n0.618736 0.708726 0.521249 O\n0.402512 0.812522 0.521249 O\n0.902512 0.381264 0.589990 O\n0.187479 0.208727 0.589991 O\n0.909362 0.111462 0.592571 O\n0.183209 0.481108 0.592571 O\n0.703355 0.524357 0.622270 O\n0.418915 0.097914 0.622272 O\n0.081085 0.703356 0.678998 O\n0.097915 0.975644 0.678999 O\n0.518891 0.611461 0.702099 O\n0.683208 0.090638 0.702100 O\n0.409361 0.816791 0.797900 O\n0.888538 0.981108 0.797900 O\n0.524358 0.402087 0.821002 O\n0.796646 0.418916 0.821002 O\n0.402086 0.081084 0.877730 O\n0.975644 0.796645 0.877730 O\n0.018891 0.316792 0.907430 O\n0.388538 0.590638 0.907430 O\n0.291273 0.312522 0.910010 O\n0.118737 0.597488 0.910010 O\n0.791273 0.881263 0.978750 O\n0.687478 0.097488 0.978751 O\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500001 Sn\n0.500001 0.500001 0.500001 Sn\n",
"nsites": 96,
"nelements": 4,
"elements": [
"La",
"Li",
"O",
"Sn"
],
"chemical_system": "La-Li-O-Sn",
"density": 5.181133887794796,
"density_atomic": 0.08369541241548907,
"volume": 1147.0162728086848,
"volume_molar": 7.19530567590048,
"formula_full": "Li28 La12 Sn8 O48",
"formula_reduced": "Li7La3(SnO6)2",
"formula_anonymous": "A2B3C7D12",
"formation_energy": -2.58054897236448,
"spacegroup": 142
},
{
"id": "oqmd-24729",
"created_at": "2022-09-04T14:49:20.092470Z",
"updated_at": "2022-09-04T14:49:20.092501Z",
"structure_string": "La30 B28 C38\n1.0\n8.657944 0.000000 0.227175\n0.000000 8.672492 0.000000\n-1.030580 0.000000 19.522555\nB C La\n28 38 30\ndirect\n0.201795 0.101396 0.037536 B\n0.437306 0.671801 0.069125 B\n0.971169 0.473953 0.071787 B\n0.749643 0.992933 0.100667 B\n0.331307 0.222791 0.160852 B\n0.541917 0.629716 0.209278 B\n0.916575 0.412053 0.213588 B\n0.083425 0.912054 0.286413 B\n0.458084 0.129717 0.290722 B\n0.668692 0.722792 0.339149 B\n0.250359 0.492932 0.399332 B\n0.028831 0.973953 0.428213 B\n0.562694 0.171800 0.430874 B\n0.798204 0.601396 0.462464 B\n0.201795 0.398604 0.537536 B\n0.437306 0.828200 0.569126 B\n0.971169 0.026048 0.571788 B\n0.749642 0.507069 0.600668 B\n0.331307 0.277209 0.660851 B\n0.541916 0.870282 0.709279 B\n0.916574 0.087947 0.713587 B\n0.083426 0.587946 0.786413 B\n0.458084 0.370282 0.790722 B\n0.668692 0.777209 0.839148 B\n0.250359 0.007068 0.899332 B\n0.028831 0.526046 0.928213 B\n0.562694 0.328200 0.930875 B\n0.798204 0.898603 0.962464 B\n0.000000 0.500000 0.000000 C\n0.603178 0.312351 0.003395 C\n0.794687 0.916456 0.037817 C\n0.310459 0.143895 0.094711 C\n0.513772 0.637737 0.134779 C\n0.936536 0.415390 0.139024 C\n0.123494 0.809539 0.154240 C\n0.736498 0.022047 0.173378 C\n0.112806 0.832587 0.222110 C\n0.396851 0.221627 0.230644 C\n0.603148 0.721628 0.269357 C\n0.887192 0.332586 0.277890 C\n0.263503 0.522048 0.326623 C\n0.876506 0.309538 0.345760 C\n0.063464 0.915390 0.360975 C\n0.486229 0.137738 0.365221 C\n0.689540 0.643895 0.405289 C\n0.205314 0.416457 0.462183 C\n0.396823 0.812350 0.496606 C\n0.000000 0.000000 0.500000 C\n0.603177 0.187650 0.503395 C\n0.794686 0.583543 0.537818 C\n0.310460 0.356104 0.594711 C\n0.513772 0.862263 0.634779 C\n0.936536 0.084609 0.639024 C\n0.123493 0.690461 0.654240 C\n0.736498 0.477953 0.673377 C\n0.112806 0.667415 0.722110 C\n0.396851 0.278373 0.730643 C\n0.603148 0.778373 0.769357 C\n0.887193 0.167413 0.777890 C\n0.263501 0.977953 0.826623 C\n0.876506 0.190462 0.845760 C\n0.063464 0.584611 0.860976 C\n0.486227 0.362264 0.865221 C\n0.689539 0.856103 0.905289 C\n0.205314 0.083543 0.962183 C\n0.396823 0.687650 0.996605 C\n0.500001 0.000000 0.000000 La\n0.305139 0.393408 0.011925 La\n0.108800 0.793963 0.024177 La\n0.632533 0.308485 0.137594 La\n0.028822 0.111666 0.157617 La\n0.825691 0.722179 0.166667 La\n0.428676 0.925974 0.180371 La\n0.234859 0.528058 0.196475 La\n0.765141 0.028059 0.303525 La\n0.571323 0.425976 0.319628 La\n0.174309 0.222178 0.333332 La\n0.971178 0.611666 0.342383 La\n0.367468 0.808485 0.362405 La\n0.891199 0.293963 0.475823 La\n0.694860 0.893409 0.488076 La\n0.500001 0.500000 0.500000 La\n0.305139 0.106591 0.511924 La\n0.108800 0.706037 0.524178 La\n0.632533 0.191515 0.637595 La\n0.028822 0.388334 0.657617 La\n0.825691 0.777823 0.666668 La\n0.428676 0.574024 0.680371 La\n0.234859 0.971942 0.696475 La\n0.765141 0.471942 0.803525 La\n0.571323 0.074025 0.819628 La\n0.174309 0.277821 0.833333 La\n0.971178 0.888333 0.842383 La\n0.367468 0.691515 0.862406 La\n0.891199 0.206037 0.975822 La\n0.694860 0.606593 0.988076 La\n",
"nsites": 96,
"nelements": 3,
"elements": [
"B",
"C",
"La"
],
"chemical_system": "B-C-La",
"density": 5.572776191134736,
"density_atomic": 0.06539954987167935,
"volume": 1467.9000113664679,
"volume_molar": 9.208229677140071,
"formula_full": "La30 B28 C38",
"formula_reduced": "La15B14C19",
"formula_anonymous": "A14B15C19",
"formation_energy": -0.343416404531249,
"spacegroup": 14
}
]
}