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{
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{
"id": "mp-1221197",
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"structure_string": "Na4 Eu1 Ge2 Se6\n1.0\n6.232930 3.610234 0.000000\n-6.232930 3.610234 0.000000\n0.000000 2.409359 7.713941\nNa Eu Ge Se\n4 1 2 6\ndirect\n0.673150 0.326850 0.000000 Na\n0.326827 0.673173 0.000000 Na\n0.000003 0.999997 0.000000 Na\n0.833973 0.166027 0.500000 Na\n0.165966 0.834034 0.500000 Eu\n0.551378 0.551307 0.341394 Ge\n0.448693 0.448622 0.658606 Ge\n0.900958 0.583938 0.250675 Se\n0.580221 0.899091 0.250328 Se\n0.100909 0.419779 0.749672 Se\n0.416062 0.099042 0.749325 Se\n0.266552 0.264691 0.250319 Se\n0.735309 0.733448 0.749681 Se\n",
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{
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"structure_string": "Ca8 Sn4 S16\n1.0\n7.274934 0.000000 0.000000\n0.000000 8.291374 0.000000\n0.000000 0.000000 12.396112\nCa Sn S\n8 4 16\ndirect\n0.250000 0.439014 0.827868 Ca\n0.250000 0.939014 0.672132 Ca\n0.750000 0.560986 0.172132 Ca\n0.750000 0.060986 0.327868 Ca\n0.250000 0.096301 0.038695 Ca\n0.250000 0.596301 0.461305 Ca\n0.750000 0.903699 0.961305 Ca\n0.750000 0.403699 0.538695 Ca\n0.250000 0.204465 0.438564 Sn\n0.250000 0.704465 0.061436 Sn\n0.750000 0.795535 0.561436 Sn\n0.750000 0.295535 0.938564 Sn\n0.494260 0.146843 0.863908 S\n0.005740 0.646843 0.636092 S\n0.994260 0.853157 0.136092 S\n0.505740 0.353157 0.363908 S\n0.505740 0.853157 0.136092 S\n0.994260 0.353157 0.363908 S\n0.005740 0.146843 0.863908 S\n0.494260 0.646843 0.636092 S\n0.250000 0.422339 0.065944 S\n0.250000 0.922339 0.434056 S\n0.750000 0.577661 0.934056 S\n0.750000 0.077661 0.565944 S\n0.250000 0.273945 0.626293 S\n0.250000 0.773945 0.873707 S\n0.750000 0.726055 0.373707 S\n0.750000 0.226055 0.126293 S\n",
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{
"id": "mp-1094222",
"created_at": "2022-09-04T14:42:26.958297Z",
"structure_string": "Hf4 Mg2\n1.0\n5.678632 0.000000 0.000000\n0.000000 5.678632 0.000000\n0.000000 0.000000 4.968582\nHf Mg\n4 2\ndirect\n0.329936 0.329936 0.000000 Hf\n0.670064 0.670064 0.000000 Hf\n0.170064 0.829936 0.500000 Hf\n0.829936 0.170064 0.500000 Hf\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n",
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},
{
"id": "mp-1225381",
"created_at": "2022-09-04T14:41:00.546700Z",
"structure_string": "Er1 Zr1\n1.0\n1.699328 -2.943323 0.000000\n1.699328 2.943323 0.000000\n0.000000 0.000000 5.338850\nEr Zr\n1 1\ndirect\n0.666667 0.333333 0.500000 Er\n0.333333 0.666667 0.000000 Zr\n",
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{
"id": "mp-556347",
"created_at": "2022-09-04T14:41:18.009423Z",
"structure_string": "K8 Re4 Cl20 O4\n1.0\n6.967261 0.000000 0.000000\n0.000000 10.184617 0.000000\n0.000000 0.000000 13.546970\nK Re Cl O\n8 4 20 4\ndirect\n0.819710 0.998731 0.360346 K\n0.180290 0.498731 0.639654 K\n0.319710 0.001269 0.139654 K\n0.680290 0.998731 0.860346 K\n0.319710 0.498731 0.139654 K\n0.680290 0.501269 0.860346 K\n0.819710 0.501269 0.360346 K\n0.180290 0.001269 0.639654 K\n0.823829 0.750000 0.097783 Re\n0.176171 0.250000 0.902217 Re\n0.323829 0.250000 0.402217 Re\n0.676171 0.750000 0.597783 Re\n0.304280 0.015510 0.389120 Cl\n0.695720 0.984490 0.610880 Cl\n0.195720 0.484490 0.889120 Cl\n0.195720 0.015510 0.889120 Cl\n0.432178 0.750000 0.721984 Cl\n0.098760 0.250000 0.255367 Cl\n0.804280 0.515510 0.110880 Cl\n0.067822 0.750000 0.221984 Cl\n0.804280 0.984490 0.110880 Cl\n0.030772 0.250000 0.495854 Cl\n0.469228 0.250000 0.995854 Cl\n0.969228 0.750000 0.504146 Cl\n0.901240 0.750000 0.744633 Cl\n0.401240 0.250000 0.755367 Cl\n0.530772 0.750000 0.004146 Cl\n0.598760 0.750000 0.244633 Cl\n0.567822 0.250000 0.278016 Cl\n0.932178 0.250000 0.778016 Cl\n0.695720 0.515510 0.610880 Cl\n0.304280 0.484490 0.389120 Cl\n0.026024 0.250000 0.000677 O\n0.473976 0.250000 0.500677 O\n0.526024 0.750000 0.499323 O\n0.973976 0.750000 0.999323 O\n",
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"elements": [
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"formula_full": "K8 Re4 Cl20 O4",
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{
"id": "mp-1360796",
"created_at": "2022-09-04T14:46:01.772297Z",
"structure_string": "Ca8 Co8 N16\n1.0\n8.338222 0.000000 0.000000\n0.000000 8.706096 0.000000\n0.000000 0.000000 11.770615\nCa Co N\n8 8 16\ndirect\n0.613710 0.920806 0.678700 Ca\n0.118228 0.050675 0.669097 Ca\n0.618228 0.550675 0.830903 Ca\n0.113710 0.420806 0.821300 Ca\n0.381772 0.050675 0.169097 Ca\n0.881772 0.550675 0.330903 Ca\n0.886290 0.920806 0.178700 Ca\n0.386290 0.420806 0.321300 Ca\n0.151986 0.340934 0.514483 Co\n0.855435 0.654952 0.007723 Co\n0.848014 0.840934 0.485517 Co\n0.348014 0.340934 0.014483 Co\n0.355435 0.154952 0.492277 Co\n0.144565 0.154952 0.992277 Co\n0.651986 0.840934 0.985517 Co\n0.644565 0.654952 0.507723 Co\n0.099992 0.073653 0.111991 N\n0.121777 0.441345 0.399888 N\n0.378223 0.441345 0.899888 N\n0.612431 0.636888 0.641306 N\n0.112431 0.136888 0.858694 N\n0.878223 0.941345 0.600112 N\n0.599992 0.573653 0.388009 N\n0.900008 0.573653 0.888009 N\n0.400008 0.073653 0.611991 N\n0.426296 0.323215 0.139392 N\n0.387569 0.136888 0.358694 N\n0.573704 0.823215 0.860608 N\n0.621777 0.941345 0.100112 N\n0.926296 0.823215 0.360608 N\n0.887569 0.636888 0.141306 N\n0.073704 0.323215 0.639392 N\n",
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"formula_full": "Ca8 Co8 N16",
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{
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"structure_string": "Mn2 P2 Se6\n1.0\n7.723312 -3.206174 0.000000\n7.723312 3.206174 0.000000\n6.392335 0.000000 5.391397\nMn P Se\n2 2 6\ndirect\n0.166966 0.166966 0.166966 Mn\n0.833034 0.833034 0.833034 Mn\n0.450238 0.450238 0.450238 P\n0.549762 0.549762 0.549762 P\n0.576899 0.241611 0.909424 Se\n0.909424 0.576899 0.241611 Se\n0.241611 0.909424 0.576899 Se\n0.423101 0.758389 0.090576 Se\n0.090576 0.423101 0.758389 Se\n0.758389 0.090576 0.423101 Se\n",
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{
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"structure_string": "Pu8 Ni2\n1.0\n0.000000 5.110898 5.110898\n5.110898 0.000000 5.110898\n5.110898 5.110898 0.000000\nPu Ni\n8 2\ndirect\n0.392581 0.392581 0.392581 Pu\n0.392581 0.392581 0.822258 Pu\n0.392581 0.822258 0.392581 Pu\n0.857419 0.857419 0.427742 Pu\n0.857419 0.857419 0.857419 Pu\n0.822258 0.392581 0.392581 Pu\n0.857419 0.427742 0.857419 Pu\n0.427742 0.857419 0.857419 Pu\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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{
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"created_at": "2022-09-04T14:43:53.542306Z",
"structure_string": "Cr2 Cl6 O12\n1.0\n8.189131 4.525634 0.000000\n-8.189131 4.525634 0.000000\n0.000000 3.980591 7.204088\nCr Cl O\n2 6 12\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.686565 0.487417 0.291414 Cl\n0.191417 0.808583 0.750000 Cl\n0.512583 0.313435 0.208586 Cl\n0.313435 0.512583 0.708586 Cl\n0.808583 0.191417 0.250000 Cl\n0.487417 0.686565 0.791414 Cl\n0.100765 0.239708 0.281838 O\n0.084196 0.218918 0.561360 O\n0.340892 0.147103 0.880797 O\n0.899235 0.760292 0.718162 O\n0.915804 0.781082 0.438640 O\n0.659108 0.852897 0.119203 O\n0.218918 0.084196 0.061360 O\n0.147103 0.340892 0.380797 O\n0.239708 0.100765 0.781838 O\n0.781082 0.915804 0.938640 O\n0.852897 0.659108 0.619203 O\n0.760292 0.899235 0.218162 O\n",
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{
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"structure_string": "Rb2 Ti2 Cl6\n1.0\n3.709186 -6.424499 0.000000\n3.709186 6.424499 0.000000\n0.000000 0.000000 5.601806\nRb Ti Cl\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.750000 Rb\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.836936 0.673873 0.750000 Cl\n0.163064 0.836936 0.250000 Cl\n0.673873 0.836936 0.250000 Cl\n0.326127 0.163064 0.750000 Cl\n0.163064 0.326127 0.250000 Cl\n0.836936 0.163064 0.750000 Cl\n",
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{
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"structure_string": "Hg2 Te1 Se1\n1.0\n7.012968 -2.112790 0.000000\n7.012968 2.112790 0.000000\n6.376450 0.000000 3.603678\nHg Te Se\n2 1 1\ndirect\n0.245294 0.245294 0.245294 Hg\n0.754706 0.754706 0.754706 Hg\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Se\n",
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"id": "mp-1183746",
"created_at": "2022-09-04T14:46:02.926056Z",
"structure_string": "Ce3 Hg1\n1.0\n-2.339720 2.339720 4.876763\n2.339720 -2.339720 4.876763\n2.339720 2.339720 -4.876763\nCe Hg\n3 1\ndirect\n0.750000 0.250000 0.500000 Ce\n0.250000 0.750000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ce",
"Hg"
],
"chemical_system": "Ce-Hg",
"density": 9.655570060266248,
"density_atomic": 0.037457654091751155,
"volume": 106.78725341961207,
"volume_molar": 16.07719678666738,
"formula_full": "Ce3 Hg1",
"formula_reduced": "Ce3Hg",
"formula_anonymous": "AB3",
"energy": -18.50529201,
"energy_per_atom": -4.6263230025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.50529201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1893016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.760000Z",
"spacegroup": 139
}
]
}