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{
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{
"id": "mp-1214283",
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"structure_string": "C40 Cl32\n1.0\n7.777979 0.000000 0.000000\n0.000000 9.929241 0.000000\n0.000000 7.390667 18.438372\nC Cl\n40 32\ndirect\n0.888131 0.742298 0.345781 C\n0.111869 0.257702 0.654219 C\n0.388131 0.257702 0.154219 C\n0.611869 0.742298 0.845781 C\n0.869773 0.876890 0.192741 C\n0.130227 0.123110 0.807259 C\n0.369773 0.123110 0.307259 C\n0.630227 0.876890 0.692741 C\n0.864781 0.892160 0.313996 C\n0.135219 0.107840 0.686004 C\n0.364781 0.107840 0.186004 C\n0.635219 0.892160 0.813996 C\n0.357856 0.817554 0.376556 C\n0.642144 0.182446 0.623444 C\n0.857856 0.182446 0.123444 C\n0.142144 0.817554 0.876556 C\n0.317373 0.905677 0.416362 C\n0.682627 0.094323 0.583638 C\n0.817373 0.094323 0.083638 C\n0.182627 0.905677 0.916362 C\n0.925763 0.661076 0.302253 C\n0.074237 0.338924 0.697747 C\n0.425763 0.338924 0.197747 C\n0.574237 0.661076 0.802253 C\n0.821333 0.943734 0.117822 C\n0.178667 0.056266 0.882178 C\n0.321333 0.056266 0.382178 C\n0.678667 0.943734 0.617822 C\n0.918222 0.727053 0.227149 C\n0.081778 0.272947 0.772851 C\n0.418222 0.272947 0.272851 C\n0.581778 0.727053 0.727149 C\n0.378558 0.878934 0.301483 C\n0.621442 0.121066 0.698517 C\n0.878558 0.121066 0.198517 C\n0.121442 0.878934 0.801483 C\n0.870850 0.966050 0.236394 C\n0.129150 0.033950 0.763606 C\n0.370850 0.033950 0.263606 C\n0.629150 0.966050 0.736394 C\n0.876960 0.366562 0.078136 Cl\n0.123040 0.633438 0.921864 Cl\n0.376960 0.633438 0.421864 Cl\n0.623040 0.366562 0.578136 Cl\n0.983091 0.481787 0.343104 Cl\n0.016909 0.518213 0.656896 Cl\n0.483091 0.518213 0.156896 Cl\n0.516909 0.481787 0.843104 Cl\n0.747864 0.844050 0.068950 Cl\n0.252136 0.155950 0.931050 Cl\n0.247864 0.155950 0.431050 Cl\n0.752136 0.844050 0.568950 Cl\n0.426211 0.760818 0.258974 Cl\n0.573789 0.239182 0.741026 Cl\n0.926211 0.239182 0.241026 Cl\n0.073789 0.760818 0.758974 Cl\n0.814163 0.978957 0.372018 Cl\n0.185837 0.021043 0.627982 Cl\n0.314163 0.021043 0.127982 Cl\n0.685837 0.978957 0.872018 Cl\n0.989883 0.627999 0.177765 Cl\n0.010117 0.372001 0.822235 Cl\n0.489883 0.372001 0.322235 Cl\n0.510117 0.627999 0.677765 Cl\n0.234888 0.825547 0.006402 Cl\n0.765112 0.174453 0.993598 Cl\n0.734888 0.174453 0.493598 Cl\n0.265112 0.825547 0.506402 Cl\n0.876804 0.654002 0.438161 Cl\n0.123196 0.345998 0.561839 Cl\n0.376804 0.345998 0.061839 Cl\n0.623196 0.654002 0.938161 Cl\n",
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"C",
"Cl"
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"density": 1.8831971808055046,
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"volume": 1423.9849225150772,
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"formula_full": "C40 Cl32",
"formula_reduced": "C5Cl4",
"formula_anonymous": "A4B5",
"energy": -445.29121602,
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"spacegroup": 14
},
{
"id": "mp-1205930",
"created_at": "2022-09-04T14:39:24.866897Z",
"structure_string": "Li5 Ga4\n1.0\n2.192645 -3.797773 0.000000\n2.192645 3.797773 0.000000\n0.000000 0.000000 8.315474\nLi Ga\n5 4\ndirect\n0.333333 0.666667 0.112966 Li\n0.666667 0.333333 0.887034 Li\n0.333333 0.666667 0.445126 Li\n0.666667 0.333333 0.554874 Li\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.777929 Ga\n0.666667 0.333333 0.222071 Ga\n0.000000 0.000000 0.333878 Ga\n0.000000 0.000000 0.666122 Ga\n",
"nsites": 9,
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"elements": [
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"density": 3.760162948192507,
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"formula_full": "Li5 Ga4",
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},
{
"id": "mp-543061",
"created_at": "2022-09-04T14:39:11.416990Z",
"structure_string": "Mo16 O20\n1.0\n-3.090537 3.090537 12.723098\n3.090537 -3.090537 12.723098\n3.090537 3.090537 -12.723098\nMo O\n16 20\ndirect\n0.498924 0.754197 0.744726 Mo\n0.999386 0.239628 0.240242 Mo\n0.504197 0.748924 0.244726 Mo\n0.504197 0.259471 0.755274 Mo\n0.989628 0.249386 0.740242 Mo\n0.009471 0.754197 0.255274 Mo\n0.509145 0.249386 0.259758 Mo\n0.999386 0.759145 0.759758 Mo\n0.653313 0.923182 0.730130 Mo\n0.673182 0.443052 0.769870 Mo\n0.673182 0.903313 0.230130 Mo\n0.193052 0.923182 0.269870 Mo\n0.829622 0.080911 0.251289 Mo\n0.830911 0.079622 0.751289 Mo\n0.829622 0.578334 0.748711 Mo\n0.328334 0.079622 0.248711 Mo\n0.602279 0.839442 0.762838 O\n0.589442 0.852279 0.262838 O\n0.078027 0.305206 0.227179 O\n0.914981 0.133643 0.218662 O\n0.589442 0.326604 0.737162 O\n0.432884 0.671665 0.761219 O\n0.883643 0.164981 0.718662 O\n0.055206 0.328027 0.727179 O\n0.076604 0.839442 0.237162 O\n0.244111 0.500727 0.743384 O\n0.757343 0.500727 0.256616 O\n0.600847 0.328027 0.272821 O\n0.910445 0.671665 0.238781 O\n0.914981 0.696319 0.781338 O\n0.078027 0.850847 0.772821 O\n0.421665 0.160445 0.738781 O\n0.421665 0.682884 0.261219 O\n0.250727 0.007343 0.756616 O\n0.250727 0.494111 0.243384 O\n0.446319 0.164981 0.281338 O\n",
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"elements": [
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"density": 6.336928520439955,
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"volume": 486.0945572766229,
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"formula_full": "Mo16 O20",
"formula_reduced": "Mo4O5",
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"spacegroup": 109
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{
"id": "mp-1200672",
"created_at": "2022-09-04T14:40:17.581943Z",
"structure_string": "Sm20 Pb16\n1.0\n8.377978 0.000000 0.000000\n0.000000 8.486563 0.000000\n0.000000 0.000000 16.060571\nSm Pb\n20 16\ndirect\n0.622390 0.159795 0.619103 Sm\n0.122390 0.340205 0.880897 Sm\n0.377610 0.840205 0.119103 Sm\n0.877610 0.659795 0.380897 Sm\n0.377610 0.840205 0.380897 Sm\n0.877610 0.659795 0.119103 Sm\n0.622390 0.159795 0.880897 Sm\n0.122390 0.340205 0.619103 Sm\n0.468538 0.678509 0.600956 Sm\n0.968538 0.821491 0.899044 Sm\n0.531462 0.321491 0.100956 Sm\n0.031462 0.178509 0.399044 Sm\n0.531462 0.321491 0.399044 Sm\n0.031462 0.178509 0.100956 Sm\n0.468538 0.678509 0.899044 Sm\n0.968538 0.821491 0.600956 Sm\n0.791708 0.496893 0.750000 Sm\n0.291708 0.003107 0.750000 Sm\n0.208292 0.503107 0.250000 Sm\n0.708292 0.996893 0.250000 Sm\n0.719430 0.968061 0.457018 Pb\n0.219430 0.531939 0.042982 Pb\n0.280570 0.031939 0.957018 Pb\n0.780570 0.468061 0.542982 Pb\n0.280570 0.031939 0.542982 Pb\n0.780570 0.468061 0.957018 Pb\n0.719430 0.968061 0.042982 Pb\n0.219430 0.531939 0.457018 Pb\n0.426750 0.373515 0.750000 Pb\n0.926750 0.126485 0.750000 Pb\n0.573250 0.626485 0.250000 Pb\n0.073250 0.873515 0.250000 Pb\n0.659494 0.851647 0.750000 Pb\n0.159494 0.648353 0.750000 Pb\n0.340506 0.148353 0.250000 Pb\n0.840506 0.351647 0.250000 Pb\n",
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"density": 9.193884204807619,
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"formula_full": "Sm20 Pb16",
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{
"id": "mp-1196829",
"created_at": "2022-09-04T14:41:13.445047Z",
"structure_string": "Ce20 Si16\n1.0\n7.817201 0.000000 0.000000\n0.000000 7.817201 0.000000\n0.000000 0.000000 14.627391\nCe Si\n20 16\ndirect\n0.178602 0.821398 0.750000 Ce\n0.821398 0.178602 0.250000 Ce\n0.321398 0.321398 0.500000 Ce\n0.678602 0.678602 0.000000 Ce\n0.139850 0.503759 0.292742 Ce\n0.860150 0.496241 0.792742 Ce\n0.003759 0.360150 0.042742 Ce\n0.996241 0.639850 0.542742 Ce\n0.496241 0.860150 0.207258 Ce\n0.503759 0.139850 0.707258 Ce\n0.360150 0.003759 0.957258 Ce\n0.639850 0.996241 0.457258 Ce\n0.132823 0.995922 0.374734 Ce\n0.867177 0.004078 0.874734 Ce\n0.495922 0.367177 0.124734 Ce\n0.504078 0.632823 0.624734 Ce\n0.004078 0.867177 0.125266 Ce\n0.995922 0.132823 0.625266 Ce\n0.367177 0.495922 0.875266 Ce\n0.632823 0.504078 0.375266 Ce\n0.343605 0.708114 0.439540 Si\n0.656395 0.291886 0.939540 Si\n0.208114 0.156395 0.189540 Si\n0.791886 0.843605 0.689540 Si\n0.291886 0.656395 0.060460 Si\n0.708114 0.343605 0.560460 Si\n0.156395 0.208114 0.810460 Si\n0.843605 0.791886 0.310460 Si\n0.298269 0.935260 0.558981 Si\n0.701731 0.064740 0.058981 Si\n0.435260 0.201731 0.308981 Si\n0.564740 0.798269 0.808981 Si\n0.064740 0.701731 0.941019 Si\n0.935260 0.298269 0.441019 Si\n0.201731 0.435260 0.691019 Si\n0.798269 0.564740 0.191019 Si\n",
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"formula_full": "Ce20 Si16",
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{
"id": "mp-1198980",
"created_at": "2022-09-04T14:41:16.177308Z",
"structure_string": "Tb20 Pt16\n1.0\n7.490707 0.000000 0.000000\n0.000000 7.605374 0.000000\n0.000000 0.000000 14.892344\nTb Pt\n20 16\ndirect\n0.626856 0.164900 0.618282 Tb\n0.126856 0.335100 0.881718 Tb\n0.373144 0.835100 0.118282 Tb\n0.873144 0.664900 0.381718 Tb\n0.373144 0.835100 0.381718 Tb\n0.873144 0.664900 0.118282 Tb\n0.626856 0.164900 0.881718 Tb\n0.126856 0.335100 0.618282 Tb\n0.471330 0.672624 0.599765 Tb\n0.971330 0.827376 0.900235 Tb\n0.528670 0.327376 0.099765 Tb\n0.028670 0.172624 0.400235 Tb\n0.528670 0.327376 0.400235 Tb\n0.028670 0.172624 0.099765 Tb\n0.471330 0.672624 0.900235 Tb\n0.971330 0.827376 0.599765 Tb\n0.790936 0.506757 0.750000 Tb\n0.290936 0.993243 0.750000 Tb\n0.209064 0.493243 0.250000 Tb\n0.709064 0.006757 0.250000 Tb\n0.709755 0.976721 0.455092 Pt\n0.209755 0.523279 0.044908 Pt\n0.290245 0.023279 0.955092 Pt\n0.790245 0.476721 0.544908 Pt\n0.290245 0.023279 0.544908 Pt\n0.790245 0.476721 0.955092 Pt\n0.709755 0.976721 0.044908 Pt\n0.209755 0.523279 0.455092 Pt\n0.422517 0.378809 0.750000 Pt\n0.922517 0.121191 0.750000 Pt\n0.577483 0.621191 0.250000 Pt\n0.077483 0.878809 0.250000 Pt\n0.659233 0.860329 0.750000 Pt\n0.159233 0.639671 0.750000 Pt\n0.340767 0.139671 0.250000 Pt\n0.840767 0.360329 0.250000 Pt\n",
"nsites": 36,
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"formula_full": "Tb20 Pt16",
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"spacegroup": 62
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{
"id": "mp-1204885",
"created_at": "2022-09-04T14:41:11.341289Z",
"structure_string": "Tm20 Pb16\n1.0\n-8.126116 0.000000 0.000000\n0.000000 0.000000 -8.172957\n0.000000 -15.545456 0.000000\nTm Pb\n20 16\ndirect\n0.377054 0.840866 0.879255 Tm\n0.877054 0.659134 0.620745 Tm\n0.622946 0.159134 0.379255 Tm\n0.122946 0.340866 0.120745 Tm\n0.622946 0.159134 0.120745 Tm\n0.122946 0.340866 0.379255 Tm\n0.377054 0.840866 0.620745 Tm\n0.877054 0.659134 0.879255 Tm\n0.536830 0.322982 0.900272 Tm\n0.036830 0.177018 0.599728 Tm\n0.463170 0.677018 0.400272 Tm\n0.963170 0.822982 0.099728 Tm\n0.463170 0.677018 0.099728 Tm\n0.963170 0.822982 0.400272 Tm\n0.536830 0.322982 0.599728 Tm\n0.036830 0.177018 0.900272 Tm\n0.208368 0.504335 0.750000 Tm\n0.708368 0.995665 0.750000 Tm\n0.791632 0.495665 0.250000 Tm\n0.291632 0.004335 0.250000 Tm\n0.280507 0.031723 0.042014 Pb\n0.780507 0.468277 0.457986 Pb\n0.719493 0.968277 0.542014 Pb\n0.219493 0.531723 0.957986 Pb\n0.719493 0.968277 0.957986 Pb\n0.219493 0.531723 0.542014 Pb\n0.280507 0.031723 0.457986 Pb\n0.780507 0.468277 0.042014 Pb\n0.570839 0.627299 0.750000 Pb\n0.070839 0.872701 0.750000 Pb\n0.429161 0.372701 0.250000 Pb\n0.929161 0.127299 0.250000 Pb\n0.347961 0.153303 0.750000 Pb\n0.847961 0.346697 0.750000 Pb\n0.652039 0.846697 0.250000 Pb\n0.152039 0.653303 0.250000 Pb\n",
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{
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{
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{
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}