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{
"id": "mp-600037",
"created_at": "2022-09-04T14:44:41.429146Z",
"structure_string": "Si16 O32\n1.0\n-2.645325 7.056809 13.093287\n2.645325 -7.056809 13.093287\n2.645325 7.056809 -13.093287\nSi O\n16 32\ndirect\n0.922908 0.783821 0.139087 Si\n0.855266 0.216179 0.639087 Si\n0.077092 0.216179 0.860913 Si\n0.144734 0.783821 0.360913 Si\n0.901301 0.441313 0.459988 Si\n0.518675 0.558687 0.959988 Si\n0.098699 0.558687 0.540012 Si\n0.481325 0.441313 0.040012 Si\n0.947434 0.893979 0.053455 Si\n0.659476 0.106021 0.553455 Si\n0.052566 0.106021 0.946545 Si\n0.340524 0.893979 0.446545 Si\n0.275485 0.525485 0.750000 Si\n0.724515 0.474515 0.250000 Si\n0.205343 0.955343 0.250000 Si\n0.794657 0.044657 0.750000 Si\n0.052363 0.802363 0.250000 O\n0.947637 0.197637 0.750000 O\n0.076981 0.919945 0.157036 O\n0.737090 0.080055 0.657036 O\n0.923019 0.080055 0.842964 O\n0.262910 0.919945 0.342964 O\n0.240159 0.240557 0.500397 O\n0.759841 0.759443 0.499603 O\n0.759841 0.260238 0.000397 O\n0.240159 0.739762 0.999603 O\n0.867583 0.500000 0.867583 O\n0.132417 0.000000 0.632417 O\n0.132417 0.500000 0.132417 O\n0.867583 0.000000 0.367583 O\n0.900427 0.832498 0.067929 O\n0.735431 0.167502 0.567929 O\n0.099573 0.167502 0.932071 O\n0.264569 0.832498 0.432071 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.215689 0.560440 0.655248 O\n0.594808 0.439560 0.155248 O\n0.784311 0.439560 0.344752 O\n0.405192 0.560440 0.844752 O\n0.907057 0.161290 0.245639 O\n0.584349 0.838710 0.245767 O\n0.092943 0.338582 0.254233 O\n0.415651 0.661418 0.254361 O\n0.092943 0.838710 0.754361 O\n0.415651 0.161290 0.754233 O\n0.907057 0.661418 0.745767 O\n0.584349 0.338582 0.745639 O\n",
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"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
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{
"id": "mp-568954",
"created_at": "2022-09-04T14:44:41.550088Z",
"structure_string": "Nd6 Cu2 Ge2 Se14\n1.0\n5.321632 -9.217336 0.000000\n5.321632 9.217336 0.000000\n0.000000 0.000000 6.160352\nNd Cu Ge Se\n6 2 2 14\ndirect\n0.355309 0.130808 0.248701 Nd\n0.869192 0.224500 0.248701 Nd\n0.775500 0.644691 0.248701 Nd\n0.644691 0.869192 0.748701 Nd\n0.224500 0.355309 0.748701 Nd\n0.130808 0.775500 0.748701 Nd\n0.000000 0.000000 0.715588 Cu\n0.000000 0.000000 0.215588 Cu\n0.666667 0.333333 0.832301 Ge\n0.333333 0.666667 0.332301 Ge\n0.666667 0.333333 0.449297 Se\n0.481304 0.579190 0.491634 Se\n0.161612 0.256717 0.228804 Se\n0.904895 0.161612 0.728804 Se\n0.579190 0.097886 0.991634 Se\n0.333333 0.666667 0.949297 Se\n0.256717 0.095105 0.728804 Se\n0.420810 0.902114 0.491634 Se\n0.095105 0.838388 0.228804 Se\n0.518696 0.420810 0.991634 Se\n0.902114 0.481304 0.991634 Se\n0.097886 0.518696 0.491634 Se\n0.743283 0.904895 0.228804 Se\n0.838388 0.743283 0.728804 Se\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Cu-Ge-Nd-Se",
"density": 6.163731359819528,
"density_atomic": 0.03971233830898572,
"volume": 604.3461811104061,
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"formula_full": "Nd6 Cu2 Ge2 Se14",
"formula_reduced": "Nd3CuGeSe7",
"formula_anonymous": "ABC3D7",
"energy": -133.02652495,
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"updated_at": "2021-11-28T01:36:41.581000Z",
"spacegroup": 173
},
{
"id": "mp-1017452",
"created_at": "2022-09-04T14:44:41.621683Z",
"structure_string": "Ce1 Mg6 Nb1\n1.0\n6.644786 -0.115428 0.000000\n-3.422356 5.696838 0.000000\n0.000000 0.000000 4.885506\nCe Mg Nb\n1 6 1\ndirect\n0.199831 0.300169 0.250000 Ce\n0.185979 0.829803 0.250000 Mg\n0.670197 0.314021 0.250000 Mg\n0.666309 0.833691 0.250000 Mg\n0.328804 0.682926 0.750000 Mg\n0.817074 0.171196 0.750000 Mg\n0.827525 0.672475 0.750000 Mg\n0.304280 0.195720 0.750000 Nb\n",
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"formula_full": "Ce1 Mg6 Nb1",
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"formula_anonymous": "ABC6",
"energy": -24.40766416,
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"spacegroup": 38
},
{
"id": "mp-1211197",
"created_at": "2022-09-04T14:44:41.716359Z",
"structure_string": "Nd24 In2 Pt14\n1.0\n-6.058791 6.058791 7.336072\n6.058791 -6.058791 7.336072\n6.058791 6.058791 -7.336072\nNd In Pt\n24 2 14\ndirect\n0.849881 0.714178 0.279662 Nd\n0.150119 0.285822 0.720338 Nd\n0.434516 0.570219 0.720338 Nd\n0.714178 0.434516 0.864297 Nd\n0.065484 0.785822 0.135703 Nd\n0.565484 0.429781 0.279662 Nd\n0.285822 0.565484 0.135703 Nd\n0.934516 0.214178 0.864297 Nd\n0.570219 0.849881 0.135703 Nd\n0.650119 0.929781 0.864297 Nd\n0.429781 0.150119 0.864297 Nd\n0.349881 0.070219 0.135703 Nd\n0.929781 0.065484 0.279662 Nd\n0.070219 0.934516 0.720338 Nd\n0.785822 0.650119 0.720338 Nd\n0.214178 0.349881 0.279662 Nd\n0.176990 0.676990 0.853980 Nd\n0.823010 0.323010 0.146020 Nd\n0.676990 0.823010 0.500000 Nd\n0.323010 0.176990 0.500000 Nd\n0.133980 0.633980 0.500000 Nd\n0.866020 0.366020 0.500000 Nd\n0.633980 0.133980 0.500000 Nd\n0.366020 0.866020 0.500000 Nd\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.625837 0.125837 0.751674 Pt\n0.374163 0.874163 0.248326 Pt\n0.125837 0.374163 0.500000 Pt\n0.874163 0.625837 0.500000 Pt\n0.370724 0.870724 0.851059 Pt\n0.629276 0.129276 0.148941 Pt\n0.019665 0.519665 0.148941 Pt\n0.870724 0.019665 0.500000 Pt\n0.480335 0.629276 0.500000 Pt\n0.980335 0.480335 0.851059 Pt\n0.129276 0.980335 0.500000 Pt\n0.519665 0.370724 0.500000 Pt\n0.750000 0.750000 0.000000 Pt\n0.250000 0.250000 0.000000 Pt\n",
"nsites": 40,
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"elements": [
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"In",
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"density": 9.90069781081663,
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"volume": 1077.1979534891811,
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"formula_full": "Nd24 In2 Pt14",
"formula_reduced": "Nd12InPt7",
"formula_anonymous": "AB7C12",
"energy": -240.31850059,
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"updated_at": "2021-11-28T01:36:41.322000Z",
"spacegroup": 140
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{
"id": "mp-1047720",
"created_at": "2022-09-04T14:44:41.761057Z",
"structure_string": "Ca2 Ni4 O8\n1.0\n1.535043 -4.900622 0.000000\n1.535043 4.900622 0.000000\n0.000000 0.000000 9.619800\nCa Ni O\n2 4 8\ndirect\n0.606089 0.393911 0.750000 Ca\n0.393911 0.606089 0.250000 Ca\n0.138254 0.861746 0.068172 Ni\n0.861746 0.138254 0.931828 Ni\n0.138254 0.861746 0.431828 Ni\n0.861746 0.138254 0.568172 Ni\n0.768858 0.231142 0.393805 O\n0.231142 0.768858 0.606195 O\n0.231142 0.768858 0.893805 O\n0.768858 0.231142 0.106195 O\n0.062055 0.937945 0.250000 O\n0.937945 0.062055 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 14,
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"elements": [
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"Ni",
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"density": 5.081726713141187,
"density_atomic": 0.09672979027895863,
"volume": 144.73307509119434,
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"formula_full": "Ca2 Ni4 O8",
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"energy": -89.41222241999999,
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{
"id": "mp-16766",
"created_at": "2022-09-04T14:44:43.026074Z",
"structure_string": "La1 Al2 Ag3\n1.0\n2.904105 -5.030057 0.000000\n2.904105 5.030057 0.000000\n0.000000 0.000000 4.265299\nLa Al Ag\n1 2 3\ndirect\n0.000000 0.000000 0.000000 La\n0.333333 0.666667 0.000000 Al\n0.666667 0.333333 0.000000 Al\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n",
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"elements": [
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"volume": 124.61338619697507,
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"formula_full": "La1 Al2 Ag3",
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{
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"structure_string": "Nb4 V8 Si10\n1.0\n-2.566956 3.787252 8.200626\n2.566956 -3.787252 8.200626\n2.566956 3.787252 -8.200626\nNb V Si\n4 8 10\ndirect\n0.310927 0.560927 0.250000 Nb\n0.689073 0.939073 0.250000 Nb\n0.689073 0.439073 0.750000 Nb\n0.310927 0.060927 0.750000 Nb\n0.974679 0.358938 0.615742 V\n0.025321 0.641062 0.384258 V\n0.187384 0.936235 0.251149 V\n0.812616 0.063765 0.748851 V\n0.314914 0.563765 0.751149 V\n0.685086 0.436235 0.248851 V\n0.256804 0.141062 0.115742 V\n0.743196 0.858938 0.884258 V\n0.653069 0.560132 0.092937 Si\n0.346931 0.439869 0.907063 Si\n0.532806 0.939868 0.592937 Si\n0.467194 0.060132 0.407063 Si\n0.402581 0.707916 0.694664 Si\n0.597419 0.292084 0.305336 Si\n0.000000 0.250000 0.250000 Si\n0.000000 0.750000 0.750000 Si\n0.013252 0.207916 0.805336 Si\n0.986748 0.792084 0.194664 Si\n",
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{
"id": "mp-1095601",
"created_at": "2022-09-04T14:44:41.486763Z",
"structure_string": "Yb3 Co9\n1.0\n8.143031 -2.489664 0.000000\n8.143031 2.489664 0.000000\n7.381836 0.000000 4.244511\nYb Co\n3 9\ndirect\n0.858442 0.858442 0.858442 Yb\n0.141558 0.141558 0.141558 Yb\n0.000000 0.000000 0.000000 Yb\n0.417286 0.920298 0.417286 Co\n0.417286 0.417286 0.920298 Co\n0.920298 0.417286 0.417286 Co\n0.582714 0.079702 0.582714 Co\n0.582714 0.582714 0.079702 Co\n0.079702 0.582714 0.582714 Co\n0.665818 0.665818 0.665818 Co\n0.334182 0.334182 0.334182 Co\n0.500000 0.500000 0.500000 Co\n",
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"formula_full": "Yb3 Co9",
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"energy": -69.07181876,
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{
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{
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