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"updated_at": "2021-11-28T01:34:53.595000Z",
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},
{
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"created_at": "2022-09-04T14:45:59.850854Z",
"structure_string": "Li6 Co6 B6 P12 H12 O66\n1.0\n4.953008 -8.578861 0.000000\n4.953008 8.578861 0.000000\n0.000000 0.000000 16.392805\nLi Co B P H O\n6 6 6 12 12 66\ndirect\n0.225941 0.451882 0.250000 Li\n0.548118 0.774059 0.583333 Li\n0.774059 0.548118 0.750000 Li\n0.451882 0.225941 0.083333 Li\n0.225941 0.774059 0.916667 Li\n0.774059 0.225941 0.416667 Li\n0.518096 0.036191 0.250000 Co\n0.963809 0.481904 0.583333 Co\n0.481904 0.963809 0.750000 Co\n0.036191 0.518096 0.083333 Co\n0.518096 0.481904 0.916667 Co\n0.481904 0.518096 0.416667 Co\n0.849553 0.699107 0.250000 B\n0.300893 0.150447 0.583333 B\n0.150447 0.300893 0.750000 B\n0.699107 0.849553 0.083333 B\n0.849553 0.150447 0.916667 B\n0.150447 0.849553 0.416667 B\n0.355789 0.177798 0.421773 P\n0.822202 0.177991 0.755106 P\n0.644211 0.822202 0.921773 P\n0.177798 0.355789 0.911561 P\n0.822009 0.644211 0.088439 P\n0.177798 0.822009 0.255106 P\n0.177991 0.822202 0.578227 P\n0.822202 0.644211 0.411561 P\n0.177991 0.355789 0.588439 P\n0.822009 0.177798 0.078227 P\n0.644211 0.822009 0.244894 P\n0.355789 0.177991 0.744894 P\n0.483618 0.523565 0.070405 H\n0.476435 0.960053 0.403739 H\n0.516382 0.476435 0.570405 H\n0.523565 0.483618 0.262928 H\n0.039947 0.516382 0.737072 H\n0.523565 0.039947 0.903739 H\n0.960053 0.476435 0.929595 H\n0.476435 0.516382 0.762928 H\n0.960053 0.483618 0.237072 H\n0.039947 0.523565 0.429595 H\n0.516382 0.039947 0.596261 H\n0.483618 0.960053 0.096261 H\n0.730252 0.229308 0.133927 O\n0.770692 0.500944 0.467260 O\n0.269748 0.770692 0.633927 O\n0.229308 0.730252 0.199406 O\n0.499056 0.269748 0.800594 O\n0.229308 0.499056 0.967260 O\n0.500944 0.770692 0.866073 O\n0.770692 0.269748 0.699406 O\n0.500944 0.730252 0.300594 O\n0.499056 0.229308 0.366073 O\n0.269748 0.499056 0.532740 O\n0.730252 0.500944 0.032740 O\n0.047720 0.486971 0.207117 O\n0.513029 0.560748 0.540450 O\n0.952280 0.513029 0.707117 O\n0.486971 0.047720 0.126216 O\n0.439252 0.952280 0.873784 O\n0.486971 0.439252 0.040450 O\n0.560748 0.513029 0.792883 O\n0.513029 0.952280 0.626216 O\n0.560748 0.047720 0.373784 O\n0.439252 0.486971 0.292883 O\n0.952280 0.439252 0.459550 O\n0.047720 0.560748 0.959550 O\n0.214675 0.017109 0.401294 O\n0.982891 0.197567 0.734627 O\n0.785325 0.982891 0.901294 O\n0.017109 0.214675 0.932040 O\n0.802433 0.785325 0.067960 O\n0.017109 0.802433 0.234627 O\n0.197567 0.982891 0.598706 O\n0.982891 0.785325 0.432040 O\n0.197567 0.214675 0.567960 O\n0.802433 0.017109 0.098706 O\n0.785325 0.802433 0.265373 O\n0.214675 0.197567 0.765373 O\n0.110918 0.221837 0.250000 O\n0.778163 0.889082 0.583333 O\n0.889082 0.778163 0.750000 O\n0.221837 0.110918 0.083333 O\n0.110918 0.889082 0.916667 O\n0.889082 0.110918 0.416667 O\n0.406291 0.176236 0.513310 O\n0.823764 0.230056 0.846643 O\n0.593709 0.823764 0.013310 O\n0.176236 0.406291 0.820023 O\n0.769944 0.593709 0.179977 O\n0.176236 0.769944 0.346643 O\n0.230056 0.823764 0.486690 O\n0.823764 0.593709 0.320023 O\n0.230056 0.406291 0.679977 O\n0.769944 0.176236 0.986690 O\n0.593709 0.769944 0.153357 O\n0.406291 0.230056 0.653357 O\n0.309614 0.304221 0.412909 O\n0.695779 0.005393 0.746242 O\n0.690386 0.695779 0.912909 O\n0.304221 0.309614 0.920424 O\n0.994607 0.690386 0.079576 O\n0.304221 0.994607 0.246242 O\n0.005393 0.695779 0.587091 O\n0.695779 0.690386 0.420424 O\n0.005393 0.309614 0.579576 O\n0.994607 0.304221 0.087091 O\n0.690386 0.994607 0.253758 O\n0.309614 0.005393 0.753758 O\n",
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},
{
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{
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{
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"structure_string": "Na6 Li6 Mn4 P4 C4 O28\n1.0\n6.769928 0.000000 0.000000\n-0.032465 8.747831 0.000000\n-0.006659 -0.207753 10.136858\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.249786 0.915719 0.379012 Na\n0.999843 0.747291 0.627370 Na\n0.999213 0.743659 0.122653 Na\n0.501388 0.744090 0.122633 Na\n0.500331 0.252845 0.875384 Na\n0.501268 0.254232 0.374762 Na\n0.247984 0.920869 0.875109 Li\n0.477137 0.729941 0.619030 Li\n0.980366 0.265536 0.884236 Li\n0.978027 0.271350 0.385682 Li\n0.753252 0.086189 0.626735 Li\n0.760968 0.089582 0.123289 Li\n0.748543 0.641665 0.884942 Mn\n0.746202 0.639582 0.391056 Mn\n0.244275 0.354933 0.613433 Mn\n0.245444 0.355807 0.108648 Mn\n0.249778 0.595149 0.849103 P\n0.243828 0.585402 0.354308 P\n0.748842 0.404771 0.648371 P\n0.753645 0.401704 0.145424 P\n0.757557 0.954816 0.865254 C\n0.758861 0.954586 0.367082 C\n0.256484 0.051979 0.639310 C\n0.248658 0.052041 0.129732 C\n0.275979 0.905416 0.655115 O\n0.250645 0.906504 0.150101 O\n0.752005 0.911277 0.987495 O\n0.753377 0.910911 0.488790 O\n0.744656 0.853370 0.769329 O\n0.745326 0.852256 0.271375 O\n0.067949 0.696099 0.886584 O\n0.433811 0.684746 0.900043 O\n0.062018 0.683181 0.396701 O\n0.429750 0.674777 0.405631 O\n0.263752 0.579105 0.695149 O\n0.733874 0.570602 0.595255 O\n0.251174 0.573061 0.200694 O\n0.750701 0.564849 0.087921 O\n0.234297 0.431138 0.904908 O\n0.770143 0.419203 0.801797 O\n0.233297 0.420863 0.408050 O\n0.770747 0.419677 0.299214 O\n0.564442 0.305763 0.612638 O\n0.927462 0.314394 0.590656 O\n0.565487 0.307263 0.109700 O\n0.928803 0.304306 0.091094 O\n0.239604 0.141730 0.742552 O\n0.244446 0.147760 0.229924 O\n0.252429 0.110842 0.523005 O\n0.250575 0.102215 0.010052 O\n0.775083 0.097632 0.836236 O\n0.776485 0.097322 0.337434 O\n",
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{
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{
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"id": "mp-680331",
"created_at": "2022-09-04T14:46:10.564754Z",
"structure_string": "Cd4 Hg12 C24 S24 N24 Cl8\n1.0\n20.710475 -5.691017 0.000000\n20.710475 5.691017 0.000000\n19.146644 0.000000 9.732290\nCd Hg C S N Cl\n4 12 24 24 24 8\ndirect\n0.224260 0.224260 0.224260 Cd\n0.041495 0.041495 0.041495 Cd\n0.724260 0.724260 0.724260 Cd\n0.541495 0.541495 0.541495 Cd\n0.778739 0.851742 0.236028 Hg\n0.236028 0.778739 0.851742 Hg\n0.387495 0.049710 0.502141 Hg\n0.887495 0.002141 0.549710 Hg\n0.549710 0.887495 0.002141 Hg\n0.851742 0.236028 0.778739 Hg\n0.049710 0.502141 0.387495 Hg\n0.736028 0.351742 0.278739 Hg\n0.351742 0.278739 0.736028 Hg\n0.002141 0.549710 0.887495 Hg\n0.278739 0.736028 0.351742 Hg\n0.502141 0.387495 0.049710 Hg\n0.423644 0.373644 0.984989 C\n0.507386 0.000610 0.578630 C\n0.795375 0.388894 0.337064 C\n0.373644 0.984989 0.423644 C\n0.772625 0.251019 0.192504 C\n0.272625 0.692504 0.751019 C\n0.923644 0.484989 0.873644 C\n0.251019 0.192504 0.772625 C\n0.337064 0.795375 0.388894 C\n0.078630 0.500610 0.007386 C\n0.837064 0.888894 0.295375 C\n0.888894 0.295375 0.837064 C\n0.751019 0.272625 0.692504 C\n0.500610 0.007386 0.078630 C\n0.388894 0.337064 0.795375 C\n0.007386 0.078630 0.500610 C\n0.578630 0.507386 0.000610 C\n0.000610 0.578630 0.507386 C\n0.692504 0.751019 0.272625 C\n0.295375 0.837064 0.888894 C\n0.484989 0.873644 0.923644 C\n0.873644 0.923644 0.484989 C\n0.192504 0.772625 0.251019 C\n0.984989 0.423644 0.373644 C\n0.860859 0.133176 0.755260 S\n0.380534 0.955436 0.001575 S\n0.255260 0.633176 0.360859 S\n0.880534 0.501575 0.455436 S\n0.898415 0.013544 0.645393 S\n0.455436 0.880534 0.501575 S\n0.133176 0.755260 0.860859 S\n0.145393 0.513544 0.398415 S\n0.908209 0.312242 0.249559 S\n0.955436 0.001575 0.380534 S\n0.749559 0.812242 0.408209 S\n0.513544 0.398415 0.145393 S\n0.312242 0.249559 0.908209 S\n0.013544 0.645393 0.898415 S\n0.633176 0.360859 0.255260 S\n0.755260 0.860859 0.133176 S\n0.812242 0.408209 0.749559 S\n0.408209 0.749559 0.812242 S\n0.360859 0.255260 0.633176 S\n0.645393 0.898415 0.013544 S\n0.001575 0.380534 0.955436 S\n0.501575 0.455436 0.880534 S\n0.398415 0.145393 0.513544 S\n0.249559 0.908209 0.312242 S\n0.555404 0.817393 0.868735 N\n0.717746 0.440992 0.400052 N\n0.082168 0.127418 0.399872 N\n0.369463 0.646348 0.674675 N\n0.399872 0.082168 0.127418 N\n0.174675 0.146348 0.869463 N\n0.400052 0.717746 0.440992 N\n0.317393 0.055404 0.368735 N\n0.055404 0.368735 0.317393 N\n0.217746 0.900052 0.940992 N\n0.869463 0.174675 0.146348 N\n0.900052 0.940992 0.217746 N\n0.940992 0.217746 0.900052 N\n0.127418 0.399872 0.082168 N\n0.817393 0.868735 0.555404 N\n0.368735 0.317393 0.055404 N\n0.627418 0.582168 0.899872 N\n0.646348 0.674675 0.369463 N\n0.674675 0.369463 0.646348 N\n0.899872 0.627418 0.582168 N\n0.440992 0.400052 0.717746 N\n0.582168 0.899872 0.627418 N\n0.146348 0.869463 0.174675 N\n0.868735 0.555404 0.817393 N\n0.800058 0.800058 0.800058 Cl\n0.120711 0.067844 0.721080 Cl\n0.221080 0.567844 0.620711 Cl\n0.067844 0.721080 0.120711 Cl\n0.620711 0.221080 0.567844 Cl\n0.300058 0.300058 0.300058 Cl\n0.567844 0.620711 0.221080 Cl\n0.721080 0.120711 0.067844 Cl\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Cd",
"Hg",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-Hg-N-S",
"density": 3.2819867276330505,
"density_atomic": 0.04184525833558292,
"volume": 2294.1667423849276,
"volume_molar": 14.391453176617388,
"formula_full": "Cd4 Hg12 C24 S24 N24 Cl8",
"formula_reduced": "CdHg3C6S6(N3Cl)2",
"formula_anonymous": "AB2C3D6E6F6",
"energy": -557.2643619400001,
"energy_per_atom": -5.804837103541668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.61636194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.245000Z",
"spacegroup": 161
}
]
}