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{
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{
"id": "mp-1232376",
"created_at": "2022-09-04T14:40:24.694483Z",
"structure_string": "Mg19 Ge5\n1.0\n8.152636 0.000000 0.000000\n0.000000 8.152636 0.000000\n0.000000 0.000000 8.152636\nMg Ge\n19 5\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.375498 0.873720 0.375498 Mg\n0.375498 0.375498 0.873720 Mg\n0.873720 0.375498 0.375498 Mg\n0.874813 0.874813 0.874813 Mg\n0.375498 0.126280 0.624502 Mg\n0.375498 0.624502 0.126280 Mg\n0.873720 0.624502 0.624502 Mg\n0.874813 0.125187 0.125187 Mg\n0.624502 0.873720 0.624502 Mg\n0.624502 0.375498 0.126280 Mg\n0.126280 0.375498 0.624502 Mg\n0.125187 0.874813 0.125187 Mg\n0.624502 0.126280 0.375498 Mg\n0.624502 0.624502 0.873720 Mg\n0.126280 0.624502 0.375498 Mg\n0.125187 0.125187 0.874813 Mg\n0.750351 0.750351 0.249649 Ge\n0.249649 0.249649 0.249649 Ge\n0.500000 0.500000 0.500000 Ge\n0.249649 0.750351 0.750351 Ge\n0.750351 0.249649 0.750351 Ge\n",
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{
"id": "mp-756986",
"created_at": "2022-09-04T14:40:24.694785Z",
"structure_string": "Li7 Si2 Ni3 O12\n1.0\n-4.221890 -2.437503 0.017165\n-4.231504 2.454154 0.008589\n1.436084 0.829107 -9.598688\nLi Si Ni O\n7 2 3 12\ndirect\n0.674454 0.666606 0.996709 Li\n0.916673 0.666653 0.750000 Li\n0.837273 0.341171 0.503941 Li\n0.321555 0.341170 0.996060 Li\n0.158940 0.666605 0.503291 Li\n0.511835 0.992186 0.503952 Li\n0.995981 0.992185 0.996047 Li\n0.583470 0.333059 0.750000 Si\n0.249872 0.000255 0.750000 Si\n0.416612 0.666783 0.250001 Ni\n0.749520 0.000963 0.250000 Ni\n0.083727 0.332542 0.250000 Ni\n0.800386 0.666423 0.368507 O\n0.734255 0.322671 0.136468 O\n0.952883 0.293852 0.854055 O\n0.508669 0.666659 0.645663 O\n0.880458 0.039450 0.645936 O\n0.443076 0.322669 0.363531 O\n0.324671 0.666660 0.854337 O\n0.033190 0.666427 0.131493 O\n0.580090 0.039451 0.854063 O\n0.390057 0.010855 0.136534 O\n0.253265 0.293852 0.645945 O\n0.099089 0.010853 0.363467 O\n",
"nsites": 24,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.9586944819313823,
"density_atomic": 0.12100635738823179,
"volume": 198.33668674943576,
"volume_molar": 4.976714356154704,
"formula_full": "Li7 Si2 Ni3 O12",
"formula_reduced": "Li7Si2(NiO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -151.96182104,
"energy_per_atom": -6.331742543333333,
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"updated_at": "2021-11-28T01:34:53.936000Z",
"spacegroup": 12
},
{
"id": "mp-1076543",
"created_at": "2022-09-04T14:40:24.700707Z",
"structure_string": "Ca7 Mg1 Ti1 Mn7 O24\n1.0\n5.384399 -5.385041 0.000000\n5.384399 5.385041 0.000000\n-0.001284 0.000000 7.615144\nCa Mg Ti Mn O\n7 1 1 7 24\ndirect\n0.750858 0.249113 0.750858 Ca\n0.750836 0.249168 0.249168 Ca\n0.750858 0.750858 0.249113 Ca\n0.249168 0.249168 0.750836 Ca\n0.249175 0.249175 0.249175 Ca\n0.249113 0.750858 0.750858 Ca\n0.249168 0.750836 0.249168 Ca\n0.750913 0.750913 0.750913 Mg\n0.500595 0.500595 0.500595 Ti\n0.500373 0.999663 0.999663 Mn\n0.500301 0.999825 0.500301 Mn\n0.500301 0.500301 0.999825 Mn\n0.999652 0.999652 0.999652 Mn\n0.999663 0.999663 0.500373 Mn\n0.999663 0.500373 0.999663 Mn\n0.999825 0.500301 0.500301 Mn\n0.750082 0.998968 0.998968 O\n0.750235 0.998861 0.501079 O\n0.750235 0.501079 0.998861 O\n0.752901 0.500807 0.500807 O\n0.249923 0.999943 0.999943 O\n0.249726 0.999958 0.500064 O\n0.249726 0.500064 0.999958 O\n0.247195 0.500078 0.500078 O\n0.500064 0.249726 0.999958 O\n0.500078 0.247195 0.500078 O\n0.501079 0.750235 0.998861 O\n0.500807 0.752901 0.500807 O\n0.999943 0.249923 0.999943 O\n0.999958 0.249726 0.500064 O\n0.998968 0.750082 0.998968 O\n0.998861 0.750235 0.501079 O\n0.501079 0.998861 0.750235 O\n0.500064 0.999958 0.249726 O\n0.500807 0.500807 0.752901 O\n0.500078 0.500078 0.247195 O\n0.998968 0.998968 0.750082 O\n0.999943 0.999943 0.249923 O\n0.998861 0.501079 0.750235 O\n0.999958 0.500064 0.249726 O\n",
"nsites": 40,
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"elements": [
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"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O-Ti",
"density": 4.216235903644461,
"density_atomic": 0.09057860469889534,
"volume": 441.6053894070177,
"volume_molar": 6.648524538459184,
"formula_full": "Ca7 Mg1 Ti1 Mn7 O24",
"formula_reduced": "Ca7MgTiMn7O24",
"formula_anonymous": "ABC7D7E24",
"energy": -306.08926133,
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"spacegroup": 160
},
{
"id": "mp-1177646",
"created_at": "2022-09-04T14:40:24.703957Z",
"structure_string": "Li6 Mn4 P4 C4 O28\n1.0\n8.204131 0.000000 0.000000\n-1.985945 7.994144 0.000000\n-2.703790 -3.630420 8.417706\nLi Mn P C O\n6 4 4 4 28\ndirect\n0.220149 0.271002 0.264488 Li\n0.490807 0.984400 0.243003 Li\n0.729742 0.723000 0.224448 Li\n0.467769 0.036391 0.727262 Li\n0.778999 0.776984 0.766191 Li\n0.028129 0.519237 0.779372 Li\n0.693875 0.438395 0.337888 Mn\n0.183747 0.930886 0.336610 Mn\n0.817619 0.068304 0.666542 Mn\n0.308258 0.554847 0.657980 Mn\n0.940697 0.202109 0.419338 P\n0.461089 0.698569 0.426703 P\n0.055222 0.795196 0.579100 P\n0.544206 0.303465 0.573129 P\n0.513924 0.253715 0.057165 C\n0.004299 0.764380 0.052659 C\n0.997113 0.243773 0.948251 C\n0.481345 0.734043 0.942573 C\n0.165092 0.896317 0.117618 O\n0.653032 0.406987 0.113513 O\n0.100121 0.323037 0.089515 O\n0.475413 0.223905 0.176288 O\n0.571407 0.823159 0.088872 O\n0.946096 0.734375 0.159736 O\n0.041935 0.116706 0.324913 O\n0.556632 0.601030 0.326809 O\n0.370357 0.793610 0.330949 O\n0.823331 0.275831 0.314286 O\n0.402088 0.163309 0.407250 O\n0.323979 0.552547 0.454001 O\n0.811705 0.059183 0.453983 O\n0.911018 0.653374 0.413911 O\n0.075390 0.356356 0.582522 O\n0.196514 0.927054 0.544819 O\n0.688919 0.440418 0.544244 O\n0.600035 0.837767 0.594615 O\n0.158717 0.705981 0.678195 O\n0.455660 0.408699 0.673585 O\n0.631145 0.207767 0.670775 O\n0.967185 0.892567 0.680828 O\n0.015083 0.298872 0.834748 O\n0.431628 0.148025 0.916565 O\n0.528544 0.768748 0.830591 O\n0.920775 0.678653 0.905052 O\n0.854963 0.089481 0.887127 O\n0.330060 0.593726 0.881983 O\n",
"nsites": 46,
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"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.650843178846821,
"density_atomic": 0.08332196912150366,
"volume": 552.0752868060623,
"volume_molar": 7.227554537529301,
"formula_full": "Li6 Mn4 P4 C4 O28",
"formula_reduced": "Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -349.52633409000003,
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"updated_at": "2021-11-28T01:35:05.930000Z",
"spacegroup": 1
},
{
"id": "mp-1246590",
"created_at": "2022-09-04T14:40:24.707694Z",
"structure_string": "Ag3 Ge6 N9\n1.0\n3.037945 0.000000 0.000000\n-1.518972 2.630937 0.000000\n0.000000 0.000000 26.451289\nAg Ge N\n3 6 9\ndirect\n0.000000 0.623828 0.666667 Ag\n0.623828 0.000000 0.333333 Ag\n0.376172 0.376172 0.000000 Ag\n0.677240 0.050056 0.113547 Ge\n0.372816 0.322760 0.780213 Ge\n0.949944 0.627184 0.446880 Ge\n0.322760 0.372816 0.219787 Ge\n0.050056 0.677240 0.886453 Ge\n0.627184 0.949944 0.553120 Ge\n0.000000 0.550722 0.166667 N\n0.550722 0.000000 0.833333 N\n0.449278 0.449278 0.500000 N\n0.621971 0.978980 0.414921 N\n0.357010 0.378029 0.081587 N\n0.021020 0.642990 0.748254 N\n0.378029 0.357010 0.918413 N\n0.978980 0.621971 0.585079 N\n0.642990 0.021020 0.251746 N\n",
"nsites": 18,
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"elements": [
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],
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"density": 6.955091854757551,
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"volume": 211.4156808885141,
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"formula_full": "Ag3 Ge6 N9",
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"updated_at": "2021-11-28T01:34:54.389000Z",
"spacegroup": 152
},
{
"id": "mp-1039633",
"created_at": "2022-09-04T14:40:24.707646Z",
"structure_string": "Cs1 Mg30 Cr1 O32\n1.0\n8.665357 0.000000 0.000000\n0.000000 8.665357 0.000000\n0.000000 0.000000 8.666434\nCs Mg Cr O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252331 0.252331 0.000000 Mg\n0.252331 0.747669 0.000000 Mg\n0.747669 0.252331 0.000000 Mg\n0.747669 0.747669 0.000000 Mg\n0.249358 0.249358 0.500000 Mg\n0.249358 0.750642 0.500000 Mg\n0.750642 0.249358 0.500000 Mg\n0.750642 0.750642 0.500000 Mg\n0.000000 0.253591 0.254967 Mg\n0.000000 0.746409 0.254967 Mg\n0.500000 0.248139 0.251453 Mg\n0.500000 0.751861 0.251453 Mg\n0.000000 0.253591 0.745033 Mg\n0.000000 0.746409 0.745033 Mg\n0.500000 0.248139 0.748547 Mg\n0.500000 0.751861 0.748547 Mg\n0.253591 0.000000 0.254967 Mg\n0.248139 0.500000 0.251453 Mg\n0.746409 0.000000 0.254967 Mg\n0.751861 0.500000 0.251453 Mg\n0.253591 0.000000 0.745033 Mg\n0.248139 0.500000 0.748547 Mg\n0.746409 0.000000 0.745033 Mg\n0.751861 0.500000 0.748547 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.285071 O\n0.000000 0.500000 0.255882 O\n0.500000 0.000000 0.255882 O\n0.500000 0.500000 0.242238 O\n0.000000 0.000000 0.714929 O\n0.000000 0.500000 0.744118 O\n0.500000 0.000000 0.744118 O\n0.500000 0.500000 0.757762 O\n0.250449 0.250449 0.248917 O\n0.250449 0.749551 0.248917 O\n0.749551 0.250449 0.248917 O\n0.749551 0.749551 0.248917 O\n0.250449 0.250449 0.751083 O\n0.250449 0.749551 0.751083 O\n0.749551 0.250449 0.751083 O\n0.749551 0.749551 0.751083 O\n0.000000 0.285829 0.000000 O\n0.000000 0.714171 0.000000 O\n0.500000 0.263899 0.000000 O\n0.500000 0.736101 0.000000 O\n0.000000 0.257924 0.500000 O\n0.000000 0.742076 0.500000 O\n0.500000 0.254601 0.500000 O\n0.500000 0.745399 0.500000 O\n0.285829 0.000000 0.000000 O\n0.263899 0.500000 0.000000 O\n0.714171 0.000000 0.000000 O\n0.736101 0.500000 0.000000 O\n0.257924 0.000000 0.500000 O\n0.254601 0.500000 0.500000 O\n0.742076 0.000000 0.500000 O\n0.745399 0.500000 0.500000 O\n",
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"elements": [
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],
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"density": 3.6388581177306163,
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"volume": 650.7487662207141,
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"formula_full": "Cs1 Mg30 Cr1 O32",
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"formula_anonymous": "ABC30D32",
"energy": -400.64080173,
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"spacegroup": 123
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{
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"structure_string": "Zr1 Sb1 Rh1\n1.0\n-3.261698 -3.261698 0.000000\n-3.261698 0.000000 -3.261698\n0.000000 -3.261698 -3.261698\nZr Sb Rh\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Zr\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 3,
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{
"id": "mp-1228353",
"created_at": "2022-09-04T14:40:24.730255Z",
"structure_string": "Ba3 Nd3 Cu6 O14\n1.0\n0.000000 3.971529 11.661427\n3.869093 0.000000 11.661427\n3.869093 3.971529 0.000000\nBa Nd Cu O\n3 3 6 14\ndirect\n0.411077 0.411077 0.588923 Ba\n0.909041 0.909041 0.090959 Ba\n0.089916 0.089916 0.910084 Ba\n0.749564 0.749564 0.250436 Nd\n0.248673 0.248673 0.751327 Nd\n0.593567 0.593567 0.406433 Nd\n0.324044 0.324044 0.175956 Cu\n0.824044 0.824044 0.675956 Cu\n0.174473 0.174473 0.325527 Cu\n0.674473 0.674473 0.825527 Cu\n0.002374 0.002374 0.497626 Cu\n0.502374 0.502374 0.997626 Cu\n0.062634 0.559014 0.440986 O\n0.559014 0.062634 0.937366 O\n0.064265 0.562849 0.935735 O\n0.562849 0.064265 0.437151 O\n0.919967 0.438941 0.561059 O\n0.438941 0.919967 0.080033 O\n0.925137 0.435076 0.074863 O\n0.435076 0.925137 0.564924 O\n0.422022 0.422022 0.077978 O\n0.922022 0.922022 0.577978 O\n0.082263 0.082263 0.417737 O\n0.582263 0.582263 0.917737 O\n0.297932 0.721993 0.702068 O\n0.721993 0.297932 0.278007 O\n",
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"formula_full": "Ba3 Nd3 Cu6 O14",
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{
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{
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