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{
"count": 1013513,
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{
"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-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": [
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"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-1322048",
"created_at": "2022-09-04T15:45:33.765488Z",
"updated_at": "2022-09-04T15:45:33.765527Z",
"structure_string": "Ca24 Sn24 S52\n1.0\n8.495011 0.000000 0.000000\n0.000000 11.829669 0.000000\n-0.000196 0.000000 24.539162\nCa S Sn\n24 52 24\ndirect\n0.496083 0.882409 0.041212 Ca\n0.996305 0.878629 0.043367 Ca\n0.499544 0.423065 0.133135 Ca\n0.989320 0.427842 0.134883 Ca\n0.987471 0.956949 0.206735 Ca\n0.492163 0.960581 0.206990 Ca\n0.992163 0.539390 0.293006 Ca\n0.487468 0.543013 0.293255 Ca\n0.489317 0.072109 0.365114 Ca\n0.999556 0.076884 0.366863 Ca\n0.496278 0.621283 0.456628 Ca\n0.996053 0.617481 0.458784 Ca\n0.003947 0.117482 0.541216 Ca\n0.503721 0.121283 0.543372 Ca\n0.000443 0.576883 0.633137 Ca\n0.510683 0.572109 0.634886 Ca\n0.512532 0.043013 0.706745 Ca\n0.007837 0.039390 0.706994 Ca\n0.507838 0.460581 0.793011 Ca\n0.012529 0.456949 0.793265 Ca\n0.010679 0.927842 0.865117 Ca\n0.500455 0.923065 0.866865 Ca\n0.003695 0.378629 0.956633 Ca\n0.503917 0.382410 0.958788 Ca\n0.465433 0.120762 0.029312 S\n0.021087 0.114348 0.031206 S\n0.248721 0.411469 0.047139 S\n0.750152 0.400104 0.050872 S\n0.487863 0.661780 0.112710 S\n0.023909 0.672893 0.118643 S\n0.740763 0.928930 0.122667 S\n0.245055 0.930454 0.126582 S\n0.965339 0.195813 0.176681 S\n0.518081 0.195227 0.176923 S\n0.242135 0.483027 0.210954 S\n0.738968 0.466759 0.213724 S\n0.889054 0.738086 0.241903 S\n0.389058 0.761949 0.258108 S\n0.238974 0.033298 0.286262 S\n0.742139 0.017018 0.289040 S\n0.018069 0.304793 0.323073 S\n0.465336 0.304216 0.323314 S\n0.745053 0.569577 0.373414 S\n0.240764 0.571086 0.377328 S\n0.523916 0.827143 0.381367 S\n0.987862 0.838244 0.387292 S\n0.250158 0.099891 0.449127 S\n0.748730 0.088547 0.452864 S\n0.521087 0.385655 0.468787 S\n0.965415 0.379240 0.470682 S\n0.034584 0.879239 0.529318 S\n0.478912 0.885655 0.531213 S\n0.251270 0.588546 0.547136 S\n0.749841 0.599891 0.550873 S\n0.012138 0.338244 0.612708 S\n0.476083 0.327144 0.618633 S\n0.759236 0.071087 0.622672 S\n0.254946 0.069578 0.626586 S\n0.534664 0.804216 0.676686 S\n0.981931 0.804793 0.676927 S\n0.257862 0.517018 0.710959 S\n0.761027 0.533298 0.713738 S\n0.610942 0.261949 0.741892 S\n0.110945 0.238086 0.758097 S\n0.261033 0.966758 0.786276 S\n0.757865 0.983027 0.789046 S\n0.481920 0.695227 0.823077 S\n0.034662 0.695812 0.823319 S\n0.754944 0.430454 0.873418 S\n0.259236 0.428931 0.877333 S\n0.976091 0.172893 0.881357 S\n0.512136 0.161781 0.887291 S\n0.249847 0.900104 0.949128 S\n0.751278 0.911468 0.952861 S\n0.978912 0.614348 0.968794 S\n0.534567 0.620762 0.970688 S\n0.254793 0.629248 0.036281 Sn\n0.759301 0.616814 0.042854 Sn\n0.742365 0.144597 0.102520 Sn\n0.242072 0.152274 0.106165 Sn\n0.267140 0.684781 0.177838 Sn\n0.739962 0.261125 0.249628 Sn\n0.239957 0.238921 0.250363 Sn\n0.767144 0.815243 0.322153 Sn\n0.742065 0.347737 0.393826 Sn\n0.242366 0.355401 0.397474 Sn\n0.259299 0.883162 0.457148 Sn\n0.754797 0.870748 0.463721 Sn\n0.245202 0.370748 0.536279 Sn\n0.740700 0.383162 0.542852 Sn\n0.757635 0.855401 0.602526 Sn\n0.257936 0.847736 0.606174 Sn\n0.232857 0.315243 0.677847 Sn\n0.760042 0.738921 0.749637 Sn\n0.260037 0.761124 0.750372 Sn\n0.732861 0.184781 0.822162 Sn\n0.757929 0.652274 0.893835 Sn\n0.257635 0.644596 0.897480 Sn\n0.240699 0.116815 0.957146 Sn\n0.745207 0.129248 0.963719 Sn\n",
"nsites": 100,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-S-Sn",
"density": 3.6889095624043127,
"density_atomic": 0.04055120216919043,
"volume": 2466.0181363495303,
"volume_molar": 14.850708333809745,
"formula_full": "Ca24 Sn24 S52",
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"formation_energy": -1.33007433443123,
"spacegroup": 19
},
{
"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",
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"elements": [
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"density_atomic": 0.08074709123925025,
"volume": 1213.6660094619397,
"volume_molar": 7.458028106742136,
"formula_full": "Na18 Ga6 P16 O58",
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