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{
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{
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"structure_string": "W4 O12\n1.0\n5.345521 0.000000 0.000000\n0.000000 5.411406 0.000000\n0.000000 0.000000 7.713028\nW O\n4 12\ndirect\n0.251186 0.999873 0.980514 W\n0.751186 0.500127 0.019486 W\n0.748814 0.499873 0.519486 W\n0.248814 0.000127 0.480514 W\n0.691898 0.503089 0.754444 O\n0.191898 0.996911 0.245556 O\n0.308102 0.003089 0.745556 O\n0.808102 0.496911 0.254444 O\n0.468894 0.276015 0.470114 O\n0.968894 0.223985 0.529886 O\n0.531106 0.776015 0.029886 O\n0.031106 0.723985 0.970114 O\n0.474143 0.273192 0.028858 O\n0.974143 0.226808 0.971142 O\n0.025857 0.726808 0.528858 O\n0.525857 0.773192 0.471142 O\n",
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"formula_full": "W4 O12",
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{
"id": "mp-977546",
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"structure_string": "Pm2 Zn1 Ga1\n1.0\n0.000000 3.674215 3.674215\n3.674215 0.000000 3.674215\n3.674215 3.674215 0.000000\nPm Zn Ga\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Pm\n0.250000 0.250000 0.250000 Pm\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ga\n",
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},
{
"id": "mp-1068843",
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"structure_string": "Sm2 Bi1 O2\n1.0\n-1.985889 1.985889 6.943661\n1.985889 -1.985889 6.943661\n1.985889 1.985889 -6.943661\nSm Bi O\n2 1 2\ndirect\n0.666758 0.666758 0.000000 Sm\n0.333242 0.333242 0.000000 Sm\n0.000000 0.000000 0.000000 Bi\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
"id": "mp-1211144",
"created_at": "2022-09-04T14:45:14.448902Z",
"structure_string": "Li4 Sm24 B12 O56\n1.0\n15.911333 0.000000 0.000000\n0.000000 8.613004 0.000000\n0.000000 8.239683 9.109138\nLi Sm B O\n4 24 12 56\ndirect\n0.603698 0.880407 0.439932 Li\n0.396302 0.119593 0.560068 Li\n0.103698 0.119593 0.060068 Li\n0.896302 0.880407 0.939932 Li\n0.822014 0.552146 0.306240 Sm\n0.177986 0.447854 0.693760 Sm\n0.322014 0.447854 0.193760 Sm\n0.677986 0.552146 0.806240 Sm\n0.325202 0.985775 0.054335 Sm\n0.674798 0.014225 0.945665 Sm\n0.825202 0.014225 0.445665 Sm\n0.174798 0.985775 0.554335 Sm\n0.356335 0.848288 0.424073 Sm\n0.643665 0.151712 0.575927 Sm\n0.856335 0.151712 0.075927 Sm\n0.143665 0.848288 0.924073 Sm\n0.513773 0.664852 0.283213 Sm\n0.486227 0.335148 0.716787 Sm\n0.013773 0.335148 0.216787 Sm\n0.986227 0.664852 0.783213 Sm\n0.504295 0.237501 0.062146 Sm\n0.495705 0.762499 0.937854 Sm\n0.004295 0.762499 0.437854 Sm\n0.995705 0.237501 0.562146 Sm\n0.665743 0.411403 0.166578 Sm\n0.334257 0.588597 0.833422 Sm\n0.165743 0.588597 0.333422 Sm\n0.834257 0.411403 0.666578 Sm\n0.826903 0.544215 0.026930 B\n0.173097 0.455785 0.973070 B\n0.326903 0.455785 0.473070 B\n0.673097 0.544215 0.526930 B\n0.999281 0.791993 0.144483 B\n0.000719 0.208007 0.855517 B\n0.499281 0.208007 0.355517 B\n0.500719 0.791993 0.644483 B\n0.693067 0.958374 0.221283 B\n0.306933 0.041626 0.778717 B\n0.193067 0.041626 0.278717 B\n0.806933 0.958374 0.721283 B\n0.750483 0.884145 0.178275 O\n0.249517 0.115855 0.821725 O\n0.250483 0.115855 0.321725 O\n0.749517 0.884145 0.678275 O\n0.467362 0.697605 0.595272 O\n0.532638 0.302395 0.404728 O\n0.967362 0.302395 0.904728 O\n0.032638 0.697605 0.095272 O\n0.420963 0.934280 0.220471 O\n0.579037 0.065720 0.779529 O\n0.920963 0.065720 0.279529 O\n0.079037 0.934280 0.720471 O\n0.915766 0.852339 0.117781 O\n0.084234 0.147661 0.882219 O\n0.415766 0.147661 0.382219 O\n0.584234 0.852339 0.617781 O\n0.910919 0.524829 0.009815 O\n0.089081 0.475171 0.990185 O\n0.410919 0.475171 0.490185 O\n0.589081 0.524829 0.509815 O\n0.796397 0.640767 0.074424 O\n0.203603 0.359233 0.925576 O\n0.296397 0.359233 0.425576 O\n0.703603 0.640767 0.574424 O\n0.449587 0.823733 0.718681 O\n0.550413 0.176267 0.281319 O\n0.949587 0.176267 0.781319 O\n0.050413 0.823733 0.218681 O\n0.598154 0.702169 0.105459 O\n0.401846 0.297831 0.894541 O\n0.098154 0.297831 0.394541 O\n0.901846 0.702169 0.605459 O\n0.910650 0.527080 0.464096 O\n0.089350 0.472920 0.535904 O\n0.410650 0.472920 0.035904 O\n0.589350 0.527080 0.964096 O\n0.414293 0.714236 0.123539 O\n0.585707 0.285764 0.876461 O\n0.914293 0.285764 0.376461 O\n0.085707 0.714236 0.623539 O\n0.232155 0.723754 0.121402 O\n0.767845 0.276246 0.878598 O\n0.732155 0.276246 0.378598 O\n0.267845 0.723754 0.621402 O\n0.224601 0.947416 0.229720 O\n0.775399 0.052584 0.770280 O\n0.724601 0.052584 0.270280 O\n0.275399 0.947416 0.729720 O\n0.608424 0.948035 0.201205 O\n0.391576 0.051965 0.798795 O\n0.108424 0.051965 0.298795 O\n0.891576 0.948035 0.701205 O\n0.768591 0.448500 0.003900 O\n0.231409 0.551500 0.996100 O\n0.268591 0.551500 0.496100 O\n0.731409 0.448500 0.503900 O\n",
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"formula_full": "Li4 Sm24 B12 O56",
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{
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"structure_string": "Rb2 Dy1 Cu1 Cl6\n1.0\n0.000000 5.205601 5.205601\n5.205601 0.000000 5.205601\n5.205601 5.205601 0.000000\nRb Dy Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Cu\n0.746499 0.253501 0.253501 Cl\n0.253501 0.253501 0.746499 Cl\n0.253501 0.746499 0.746499 Cl\n0.253501 0.746499 0.253501 Cl\n0.746499 0.253501 0.746499 Cl\n0.746499 0.746499 0.253501 Cl\n",
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{
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"structure_string": "La2 Zn1 Hg1\n1.0\n0.000000 3.849658 3.849658\n3.849658 0.000000 3.849658\n3.849658 3.849658 0.000000\nLa Zn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Hg\n",
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{
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"structure_string": "Al2 Si6 Ag2 O16\n1.0\n-0.053502 0.126624 -7.278291\n-3.681831 -6.596027 2.183777\n-3.708338 6.409739 1.529922\nAl Si Ag O\n2 6 2 16\ndirect\n0.210984 0.178573 0.828833 Al\n0.789016 0.821427 0.171167 Al\n0.321192 0.803945 0.573026 Si\n0.678808 0.196055 0.426974 Si\n0.237770 0.825394 0.181209 Si\n0.762230 0.174606 0.818791 Si\n0.364188 0.575996 0.802194 Si\n0.635812 0.424004 0.197806 Si\n0.128698 0.258993 0.263468 Ag\n0.871302 0.741007 0.736532 Ag\n0.970738 0.139157 0.860347 O\n0.029262 0.860843 0.139653 O\n0.433313 0.049460 0.311631 O\n0.566687 0.950540 0.688369 O\n0.188800 0.924843 0.676030 O\n0.811200 0.075157 0.323970 O\n0.289005 0.596511 0.592808 O\n0.710995 0.403489 0.407192 O\n0.248307 0.682114 0.955845 O\n0.751693 0.317886 0.044155 O\n0.387940 0.298338 0.084996 O\n0.612060 0.701662 0.915004 O\n0.246202 0.712744 0.320467 O\n0.753798 0.287256 0.679533 O\n0.281808 0.332471 0.719925 O\n0.718192 0.667529 0.280075 O\n",
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{
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"structure_string": "Rb6 Hg4 S6 Cl2 O24\n1.0\n10.043796 0.000000 0.000000\n0.000000 8.081490 0.000000\n0.000000 3.651333 9.570639\nRb Hg S Cl O\n6 4 6 2 24\ndirect\n0.750397 0.901811 0.267874 Rb\n0.445912 0.324091 0.301340 Rb\n0.250397 0.098189 0.732126 Rb\n0.945912 0.675909 0.698660 Rb\n0.118430 0.683556 0.131051 Rb\n0.618430 0.316444 0.868949 Rb\n0.572923 0.759854 0.952773 Hg\n0.851354 0.264839 0.500505 Hg\n0.351354 0.735161 0.499495 Hg\n0.072923 0.240146 0.047227 Hg\n0.902963 0.029336 0.891632 S\n0.607915 0.906181 0.608873 S\n0.789904 0.451179 0.140267 S\n0.289904 0.548821 0.859733 S\n0.107915 0.093819 0.391127 S\n0.402963 0.970664 0.108368 S\n0.197311 0.524109 0.479989 Cl\n0.697311 0.475891 0.520011 Cl\n0.758734 0.984408 0.907357 O\n0.483296 0.101110 0.144033 O\n0.344456 0.411840 0.811424 O\n0.365845 0.564504 0.979785 O\n0.948795 0.022283 0.038555 O\n0.448795 0.977717 0.961445 O\n0.744459 0.962174 0.554319 O\n0.279578 0.724156 0.743923 O\n0.616856 0.734755 0.731765 O\n0.534196 0.042370 0.641798 O\n0.983296 0.898890 0.855967 O\n0.922935 0.212223 0.790397 O\n0.865845 0.435496 0.020215 O\n0.145264 0.502868 0.910122 O\n0.244459 0.037826 0.445681 O\n0.539179 0.867133 0.488006 O\n0.039179 0.132867 0.511994 O\n0.116856 0.265245 0.268235 O\n0.645264 0.497132 0.089878 O\n0.258734 0.015592 0.092643 O\n0.422935 0.787777 0.209603 O\n0.034196 0.957630 0.358202 O\n0.779578 0.275844 0.256077 O\n0.844456 0.588160 0.188576 O\n",
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{
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"structure_string": "Na1 H1 O1\n1.0\n2.768521 -1.905653 0.000000\n2.768521 1.905653 0.000000\n1.456804 0.000000 3.028852\nNa H O\n1 1 1\ndirect\n0.014030 0.014030 0.014030 Na\n0.613306 0.613306 0.613306 H\n0.485869 0.485869 0.485869 O\n",
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"density": 2.07815534547146,
"density_atomic": 0.093868863834305,
"volume": 31.959479186788986,
"volume_molar": 6.415482742637788,
"formula_full": "Na1 H1 O1",
"formula_reduced": "NaHO",
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"band_gap": 3.2982,
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"updated_at": "2021-11-28T01:36:51.640000Z",
"spacegroup": 160
},
{
"id": "mp-1011730",
"created_at": "2022-09-04T14:45:14.225111Z",
"structure_string": "Cs4 Se2\n1.0\n4.983772 0.000000 0.000000\n0.000000 6.488376 0.000000\n0.000000 0.000000 9.228201\nCs Se\n4 2\ndirect\n0.500000 0.250000 0.602925 Cs\n0.500000 0.750000 0.397075 Cs\n0.000000 0.250000 0.928282 Cs\n0.000000 0.750000 0.071718 Cs\n0.500000 0.750000 0.781346 Se\n0.500000 0.250000 0.218654 Se\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Cs-Se",
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"volume": 298.40852111497554,
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"formula_full": "Cs4 Se2",
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"updated_at": "2021-11-28T01:36:53.362000Z",
"spacegroup": 51
},
{
"id": "mp-1016666",
"created_at": "2022-09-04T14:45:14.718525Z",
"structure_string": "Mg12 Mo2 C2\n1.0\n3.159675 0.000000 0.000000\n0.000000 9.932005 0.000000\n0.000000 0.000000 10.786626\nMg Mo C\n12 2 2\ndirect\n0.000000 0.691538 0.091362 Mg\n0.000000 0.308462 0.091362 Mg\n0.000000 0.500000 0.859364 Mg\n0.500000 0.765301 0.844284 Mg\n0.500000 0.234699 0.844284 Mg\n0.500000 0.500000 0.593734 Mg\n0.000000 0.191538 0.591362 Mg\n0.000000 0.808462 0.591362 Mg\n0.000000 0.000000 0.359364 Mg\n0.500000 0.265301 0.344284 Mg\n0.500000 0.734699 0.344284 Mg\n0.500000 0.000000 0.093734 Mg\n0.000000 0.500000 0.283995 Mo\n0.000000 0.000000 0.783995 Mo\n0.500000 0.500000 0.391615 C\n0.500000 0.000000 0.891615 C\n",
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],
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"density": 2.4898473383099273,
"density_atomic": 0.047266671255601085,
"volume": 338.50490366621716,
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"formula_full": "Mg12 Mo2 C2",
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]
}