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{
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{
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"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,
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"elements": [
"Al",
"H",
"N",
"O",
"Si"
],
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"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",
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"spacegroup": 4
},
{
"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",
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"elements": [
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],
"chemical_system": "Ca-S-Sn",
"density": 3.6889095624043127,
"density_atomic": 0.04055120216919043,
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"formula_full": "Ca24 Sn24 S52",
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},
{
"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,
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"elements": [
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],
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},
{
"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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