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{
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"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-Zn",
"density": 2.406965573389977,
"density_atomic": 0.08523880464661832,
"volume": 2956.3999758647205,
"volume_molar": 7.0650225386976,
"formula_full": "Zn12 H96 C16 Se20 N48 O60",
"formula_reduced": "Zn3H24C4Se5(N4O5)3",
"formula_anonymous": "A3B4C5D12E15F24",
"energy": -1467.51824908,
"energy_per_atom": -5.823485115396825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1408.97024908,
"band_gap": 4.199,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.524000Z",
"spacegroup": 57
},
{
"id": "mp-1199451",
"created_at": "2022-09-04T14:40:52.028037Z",
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{
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"elements": [
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"density": 0.9165446043685566,
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"energy": -1235.36269628,
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"updated_at": "2021-11-28T01:35:00.738000Z",
"spacegroup": 14
},
{
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N\n0.628364 0.426886 0.462186 N\n0.128364 0.073114 0.537814 N\n0.371636 0.926886 0.037814 N\n0.871636 0.573114 0.962186 N\n0.371636 0.573114 0.537814 N\n0.871636 0.926886 0.462186 N\n0.628364 0.073114 0.962186 N\n0.128364 0.426886 0.037814 N\n0.549466 0.168641 0.304069 Cl\n0.049466 0.331359 0.695931 Cl\n0.450534 0.668641 0.195931 Cl\n0.950534 0.831359 0.804069 Cl\n0.450534 0.831359 0.695931 Cl\n0.950534 0.668641 0.304069 Cl\n0.549466 0.331359 0.804069 Cl\n0.049466 0.168641 0.195931 Cl\n0.814860 0.256908 0.330966 Cl\n0.314860 0.243092 0.669034 Cl\n0.185140 0.756908 0.169034 Cl\n0.685140 0.743092 0.830966 Cl\n0.185140 0.743092 0.669034 Cl\n0.685140 0.756908 0.330966 Cl\n0.814860 0.243092 0.830966 Cl\n0.314860 0.256908 0.169034 Cl\n0.840622 0.144153 0.469894 Cl\n0.340622 0.355847 0.530106 Cl\n0.159378 0.644153 0.030106 Cl\n0.659378 0.855847 0.969894 Cl\n0.159378 0.855847 0.530106 Cl\n0.659378 0.644153 0.469894 Cl\n0.840622 0.355847 0.969894 Cl\n0.340622 0.144153 0.030106 Cl\n0.786598 0.049795 0.326789 Cl\n0.286598 0.450205 0.673211 Cl\n0.213402 0.549795 0.173211 Cl\n0.713402 0.950205 0.826789 Cl\n0.213402 0.950205 0.673211 Cl\n0.713402 0.549795 0.326789 Cl\n0.786598 0.450205 0.826789 Cl\n0.286598 0.049795 0.173211 Cl\n0.574643 0.060641 0.442776 Cl\n0.074643 0.439359 0.557224 Cl\n0.425357 0.560641 0.057224 Cl\n0.925357 0.939359 0.942776 Cl\n0.425357 0.939359 0.557224 Cl\n0.925357 0.560641 0.442776 Cl\n0.574643 0.439359 0.942776 Cl\n0.074643 0.060641 0.057224 Cl\n0.904076 0.463698 0.149841 Cl\n0.404076 0.036302 0.850159 Cl\n0.095924 0.963698 0.350159 Cl\n0.595924 0.536302 0.649841 Cl\n0.095924 0.536302 0.850159 Cl\n0.595924 0.963698 0.149841 Cl\n0.904076 0.036302 0.649841 Cl\n0.404076 0.463698 0.350159 Cl\n",
"nsites": 248,
"nelements": 6,
"elements": [
"Re",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Re-S",
"density": 2.2203171893955416,
"density_atomic": 0.06607861456164282,
"volume": 3753.105322277119,
"volume_molar": 9.113600216878217,
"formula_full": "Re8 H96 C24 S24 N48 Cl48",
"formula_reduced": "ReH12C3S3(NCl)6",
"formula_anonymous": "AB3C3D6E6F12",
"energy": -1383.39971652,
"energy_per_atom": -5.578224663387097,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1324.52771652,
"band_gap": 1.0428,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0001263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.828000Z",
"spacegroup": 61
},
{
"id": "mp-24429",
"created_at": "2022-09-04T14:40:41.797456Z",
"structure_string": "Cr8 Cu8 H144 Br40 N48\n1.0\n14.342753 0.000000 8.280792\n4.780918 13.522477 8.280792\n0.000000 0.000000 16.561584\nH N Cr Cu Br\n144 48 8 8 40\ndirect\n0.996503 0.930124 0.184344 H\n0.569876 0.315656 0.110971 H\n0.110971 0.503497 0.569876 H\n0.569876 0.110971 0.503497 H\n0.315656 0.503497 0.110971 H\n0.315656 0.110971 0.569876 H\n0.110971 0.315656 0.503497 H\n0.184344 0.996503 0.930124 H\n0.930124 0.184344 0.996503 H\n0.389029 0.996503 0.184344 H\n0.930124 0.389029 0.184344 H\n0.389029 0.930124 0.996503 H\n0.184344 0.930124 0.389029 H\n0.996503 0.184344 0.389029 H\n0.996503 0.389029 0.930124 H\n0.110971 0.569876 0.315656 H\n0.503497 0.110971 0.315656 H\n0.503497 0.569876 0.110971 H\n0.569876 0.503497 0.315656 H\n0.315656 0.569876 0.503497 H\n0.503497 0.315656 0.569876 H\n0.184344 0.389029 0.996503 H\n0.389029 0.184344 0.930124 H\n0.930124 0.996503 0.389029 H\n0.003497 0.069876 0.815656 H\n0.430124 0.684344 0.889029 H\n0.889029 0.496503 0.430124 H\n0.430124 0.889029 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H\n0.549517 0.814279 0.017786 H\n0.017786 0.118418 0.549517 H\n0.943875 0.052068 0.156005 H\n0.447932 0.343995 0.151948 H\n0.151948 0.556125 0.447932 H\n0.447932 0.151948 0.556125 H\n0.343995 0.556125 0.151948 H\n0.343995 0.151948 0.447932 H\n0.151948 0.343995 0.556125 H\n0.156005 0.943875 0.052068 H\n0.052068 0.156005 0.943875 H\n0.348052 0.943875 0.156005 H\n0.052068 0.348052 0.156005 H\n0.348052 0.052068 0.943875 H\n0.156005 0.052068 0.348052 H\n0.943875 0.156005 0.348052 H\n0.943875 0.348052 0.052068 H\n0.151948 0.447932 0.343995 H\n0.556125 0.151948 0.343995 H\n0.556125 0.447932 0.151948 H\n0.447932 0.556125 0.343995 H\n0.343995 0.447932 0.556125 H\n0.556125 0.343995 0.447932 H\n0.156005 0.348052 0.943875 H\n0.348052 0.156005 0.052068 H\n0.052068 0.943875 0.348052 H\n0.056125 0.947932 0.843995 H\n0.552068 0.656005 0.848052 H\n0.848052 0.443875 0.552068 H\n0.552068 0.848052 0.443875 H\n0.656005 0.443875 0.848052 H\n0.656005 0.848052 0.552068 H\n0.848052 0.656005 0.443875 H\n0.843995 0.056125 0.947932 H\n0.947932 0.843995 0.056125 H\n0.651948 0.056125 0.843995 H\n0.947932 0.651948 0.843995 H\n0.651948 0.947932 0.056125 H\n0.843995 0.947932 0.651948 H\n0.056125 0.843995 0.651948 H\n0.056125 0.651948 0.947932 H\n0.848052 0.552068 0.656005 H\n0.443875 0.848052 0.656005 H\n0.443875 0.552068 0.848052 H\n0.552068 0.443875 0.656005 H\n0.656005 0.552068 0.443875 H\n0.443875 0.656005 0.552068 H\n0.843995 0.651948 0.056125 H\n0.651948 0.843995 0.947932 H\n0.947932 0.056125 0.651948 H\n0.949902 0.991392 0.147411 N\n0.508608 0.352589 0.088705 N\n0.088705 0.550098 0.508608 N\n0.508608 0.088705 0.550098 N\n0.352589 0.550098 0.088705 N\n0.352589 0.088705 0.508608 N\n0.088705 0.352589 0.550098 N\n0.147411 0.949902 0.991392 N\n0.991392 0.147411 0.949902 N\n0.411295 0.949902 0.147411 N\n0.991392 0.411295 0.147411 N\n0.411295 0.991392 0.949902 N\n0.147411 0.991392 0.411295 N\n0.949902 0.147411 0.411295 N\n0.949902 0.411295 0.991392 N\n0.088705 0.508608 0.352589 N\n0.550098 0.088705 0.352589 N\n0.550098 0.508608 0.088705 N\n0.508608 0.550098 0.352589 N\n0.352589 0.508608 0.550098 N\n0.550098 0.352589 0.508608 N\n0.147411 0.411295 0.949902 N\n0.411295 0.147411 0.991392 N\n0.991392 0.949902 0.411295 N\n0.050098 0.008608 0.852589 N\n0.491392 0.647411 0.911295 N\n0.911295 0.449902 0.491392 N\n0.491392 0.911295 0.449902 N\n0.647411 0.449902 0.911295 N\n0.647411 0.911295 0.491392 N\n0.911295 0.647411 0.449902 N\n0.852589 0.050098 0.008608 N\n0.008608 0.852589 0.050098 N\n0.588705 0.050098 0.852589 N\n0.008608 0.588705 0.852589 N\n0.588705 0.008608 0.050098 N\n0.852589 0.008608 0.588705 N\n0.050098 0.852589 0.588705 N\n0.050098 0.588705 0.008608 N\n0.911295 0.491392 0.647411 N\n0.449902 0.911295 0.647411 N\n0.449902 0.491392 0.911295 N\n0.491392 0.449902 0.647411 N\n0.647411 0.491392 0.449902 N\n0.449902 0.647411 0.491392 N\n0.852589 0.588705 0.050098 N\n0.588705 0.852589 0.008608 N\n0.008608 0.050098 0.588705 N\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n0.189206 0.189206 0.189206 Br\n0.310794 0.310794 0.567619 Br\n0.567619 0.310794 0.310794 Br\n0.310794 0.567619 0.310794 Br\n0.932381 0.189206 0.189206 Br\n0.189206 0.932381 0.189206 Br\n0.189206 0.189206 0.932381 Br\n0.310794 0.310794 0.310794 Br\n0.810794 0.810794 0.810794 Br\n0.689206 0.689206 0.432381 Br\n0.432381 0.689206 0.689206 Br\n0.689206 0.432381 0.689206 Br\n0.067619 0.810794 0.810794 Br\n0.810794 0.067619 0.810794 Br\n0.810794 0.810794 0.067619 Br\n0.689206 0.689206 0.689206 Br\n0.750000 0.093918 0.406082 Br\n0.406082 0.093918 0.250000 Br\n0.250000 0.750000 0.406082 Br\n0.406082 0.250000 0.750000 Br\n0.093918 0.750000 0.250000 Br\n0.093918 0.250000 0.406082 Br\n0.250000 0.093918 0.750000 Br\n0.406082 0.750000 0.093918 Br\n0.093918 0.406082 0.750000 Br\n0.750000 0.406082 0.250000 Br\n0.750000 0.250000 0.093918 Br\n0.250000 0.406082 0.093918 Br\n0.250000 0.906082 0.593918 Br\n0.593918 0.906082 0.750000 Br\n0.750000 0.250000 0.593918 Br\n0.593918 0.750000 0.250000 Br\n0.906082 0.250000 0.750000 Br\n0.906082 0.750000 0.593918 Br\n0.750000 0.906082 0.250000 Br\n0.593918 0.250000 0.906082 Br\n0.906082 0.593918 0.250000 Br\n0.250000 0.593918 0.750000 Br\n0.250000 0.750000 0.906082 Br\n0.750000 0.593918 0.906082 Br\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cr",
"Cu",
"Br"
],
"chemical_system": "Br-Cr-Cu-H-N",
"density": 2.5527376122849383,
"density_atomic": 0.07720777523801671,
"volume": 3212.1117236633713,
"volume_molar": 7.799914893849615,
"formula_full": "Cr8 Cu8 H144 Br40 N48",
"formula_reduced": "CrCuH18Br5N6",
"formula_anonymous": "ABC5D6E18",
"energy": -1227.3018318400002,
"energy_per_atom": -4.948797709032259,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1188.61383184,
"band_gap": 0.2672,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 16.0000898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.794000Z",
"spacegroup": 228
},
{
"id": "mp-24430",
"created_at": "2022-09-04T14:43:35.419148Z",
"structure_string": "Cd8 Co8 H144 N48 Cl40\n1.0\n13.899555 -0.000000 8.024911\n4.633185 13.104626 8.024911\n-0.000000 -0.000000 16.049823\nH N Cl Co Cd\n144 48 40 8 8\ndirect\n0.953733 0.051928 0.150386 H\n0.448072 0.349614 0.156046 H\n0.156046 0.546267 0.448072 H\n0.448072 0.156046 0.546267 H\n0.349614 0.546267 0.156046 H\n0.349614 0.156046 0.448072 H\n0.156046 0.349614 0.546267 H\n0.150386 0.953733 0.051928 H\n0.051928 0.150386 0.953733 H\n0.343954 0.953733 0.150386 H\n0.051928 0.343954 0.150386 H\n0.343954 0.051928 0.953733 H\n0.150386 0.051928 0.343954 H\n0.953733 0.150386 0.343954 H\n0.953733 0.343954 0.051928 H\n0.156046 0.448072 0.349614 H\n0.546267 0.156046 0.349614 H\n0.546267 0.448072 0.156046 H\n0.448072 0.546267 0.349614 H\n0.349614 0.448072 0.546267 H\n0.546267 0.349614 0.448072 H\n0.150386 0.343954 0.953733 H\n0.343954 0.150386 0.051928 H\n0.051928 0.953733 0.343954 H\n0.046267 0.948072 0.849614 H\n0.551928 0.650386 0.843954 H\n0.843954 0.453733 0.551928 H\n0.551928 0.843954 0.453733 H\n0.650386 0.453733 0.843954 H\n0.650386 0.843954 0.551928 H\n0.843954 0.650386 0.453733 H\n0.849614 0.046267 0.948072 H\n0.948072 0.849614 0.046267 H\n0.656046 0.046267 0.849614 H\n0.948072 0.656046 0.849614 H\n0.656046 0.948072 0.046267 H\n0.849614 0.948072 0.656046 H\n0.046267 0.849614 0.656046 H\n0.046267 0.656046 0.948072 H\n0.843954 0.551928 0.650386 H\n0.453733 0.843954 0.650386 H\n0.453733 0.551928 0.843954 H\n0.551928 0.453733 0.650386 H\n0.650386 0.551928 0.453733 H\n0.453733 0.650386 0.551928 H\n0.849614 0.656046 0.046267 H\n0.656046 0.849614 0.948072 H\n0.948072 0.046267 0.656046 H\n0.879756 0.988785 0.181974 H\n0.511215 0.318026 0.050515 H\n0.050515 0.620244 0.511215 H\n0.511215 0.050515 0.620244 H\n0.318026 0.620244 0.050515 H\n0.318026 0.050515 0.511215 H\n0.050515 0.318026 0.620244 H\n0.181974 0.879756 0.988785 H\n0.988785 0.181974 0.879756 H\n0.449485 0.879756 0.181974 H\n0.988785 0.449485 0.181974 H\n0.449485 0.988785 0.879756 H\n0.181974 0.988785 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H\n0.550515 0.818026 0.011215 H\n0.011215 0.120244 0.550515 H\n0.997849 0.925619 0.182253 H\n0.574381 0.317747 0.105721 H\n0.105721 0.502151 0.574381 H\n0.574381 0.105721 0.502151 H\n0.317747 0.502151 0.105721 H\n0.317747 0.105721 0.574381 H\n0.105721 0.317747 0.502151 H\n0.182253 0.997849 0.925619 H\n0.925619 0.182253 0.997849 H\n0.394278 0.997849 0.182253 H\n0.925619 0.394278 0.182253 H\n0.394278 0.925619 0.997849 H\n0.182253 0.925619 0.394278 H\n0.997849 0.182253 0.394278 H\n0.997849 0.394278 0.925619 H\n0.105721 0.574381 0.317747 H\n0.502151 0.105721 0.317747 H\n0.502151 0.574381 0.105721 H\n0.574381 0.502151 0.317747 H\n0.317747 0.574381 0.502151 H\n0.502151 0.317747 0.574381 H\n0.182253 0.394278 0.997849 H\n0.394278 0.182253 0.925619 H\n0.925619 0.997849 0.394278 H\n0.002151 0.074381 0.817747 H\n0.425619 0.682253 0.894278 H\n0.894278 0.497849 0.425619 H\n0.425619 0.894278 0.497849 H\n0.682253 0.497849 0.894278 H\n0.682253 0.894278 0.425619 H\n0.894278 0.682253 0.497849 H\n0.817747 0.002151 0.074381 H\n0.074381 0.817747 0.002151 H\n0.605722 0.002151 0.817747 H\n0.074381 0.605722 0.817747 H\n0.605722 0.074381 0.002151 H\n0.817747 0.074381 0.605722 H\n0.002151 0.817747 0.605722 H\n0.002151 0.605722 0.074381 H\n0.894278 0.425619 0.682253 H\n0.497849 0.894278 0.682253 H\n0.497849 0.425619 0.894278 H\n0.425619 0.497849 0.682253 H\n0.682253 0.425619 0.497849 H\n0.497849 0.682253 0.425619 H\n0.817747 0.605722 0.002151 H\n0.605722 0.817747 0.074381 H\n0.074381 0.002151 0.605722 H\n0.952748 0.991955 0.143173 N\n0.508045 0.356827 0.087875 N\n0.087875 0.547252 0.508045 N\n0.508045 0.087875 0.547252 N\n0.356827 0.547252 0.087875 N\n0.356827 0.087875 0.508045 N\n0.087875 0.356827 0.547252 N\n0.143173 0.952748 0.991955 N\n0.991955 0.143173 0.952748 N\n0.412125 0.952748 0.143173 N\n0.991955 0.412125 0.143173 N\n0.412125 0.991955 0.952748 N\n0.143173 0.991955 0.412125 N\n0.952748 0.143173 0.412125 N\n0.952748 0.412125 0.991955 N\n0.087875 0.508045 0.356827 N\n0.547252 0.087875 0.356827 N\n0.547252 0.508045 0.087875 N\n0.508045 0.547252 0.356827 N\n0.356827 0.508045 0.547252 N\n0.547252 0.356827 0.508045 N\n0.143173 0.412125 0.952748 N\n0.412125 0.143173 0.991955 N\n0.991955 0.952748 0.412125 N\n0.047252 0.008045 0.856827 N\n0.491955 0.643173 0.912125 N\n0.912125 0.452748 0.491955 N\n0.491955 0.912125 0.452748 N\n0.643173 0.452748 0.912125 N\n0.643173 0.912125 0.491955 N\n0.912125 0.643173 0.452748 N\n0.856827 0.047252 0.008045 N\n0.008045 0.856827 0.047252 N\n0.587875 0.047252 0.856827 N\n0.008045 0.587875 0.856827 N\n0.587875 0.008045 0.047252 N\n0.856827 0.008045 0.587875 N\n0.047252 0.856827 0.587875 N\n0.047252 0.587875 0.008045 N\n0.912125 0.491955 0.643173 N\n0.452748 0.912125 0.643173 N\n0.452748 0.491955 0.912125 N\n0.491955 0.452748 0.643173 N\n0.643173 0.491955 0.452748 N\n0.452748 0.643173 0.491955 N\n0.856827 0.587875 0.047252 N\n0.587875 0.856827 0.008045 N\n0.008045 0.047252 0.587875 N\n0.185284 0.185284 0.185284 Cl\n0.314716 0.314716 0.555852 Cl\n0.555852 0.314716 0.314716 Cl\n0.314716 0.555852 0.314716 Cl\n0.944148 0.185284 0.185284 Cl\n0.185284 0.944148 0.185284 Cl\n0.185284 0.185284 0.944148 Cl\n0.314716 0.314716 0.314716 Cl\n0.814716 0.814716 0.814716 Cl\n0.685284 0.685284 0.444148 Cl\n0.444148 0.685284 0.685284 Cl\n0.685284 0.444148 0.685284 Cl\n0.055852 0.814716 0.814716 Cl\n0.814716 0.055852 0.814716 Cl\n0.814716 0.814716 0.055852 Cl\n0.685284 0.685284 0.685284 Cl\n0.750000 0.085146 0.414854 Cl\n0.414854 0.085146 0.250000 Cl\n0.250000 0.750000 0.414854 Cl\n0.414854 0.250000 0.750000 Cl\n0.085146 0.750000 0.250000 Cl\n0.085146 0.250000 0.414854 Cl\n0.250000 0.085146 0.750000 Cl\n0.414854 0.750000 0.085146 Cl\n0.085146 0.414854 0.750000 Cl\n0.750000 0.414854 0.250000 Cl\n0.750000 0.250000 0.085146 Cl\n0.250000 0.414854 0.085146 Cl\n0.250000 0.914854 0.585146 Cl\n0.585146 0.914854 0.750000 Cl\n0.750000 0.250000 0.585146 Cl\n0.585146 0.750000 0.250000 Cl\n0.914854 0.250000 0.750000 Cl\n0.914854 0.750000 0.585146 Cl\n0.750000 0.914854 0.250000 Cl\n0.585146 0.250000 0.914854 Cl\n0.914854 0.585146 0.250000 Cl\n0.250000 0.585146 0.750000 Cl\n0.250000 0.750000 0.914854 Cl\n0.750000 0.585146 0.914854 Cl\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.250000 0.250000 0.250000 Cd\n0.250000 0.250000 0.750000 Cd\n0.750000 0.250000 0.250000 Cd\n0.250000 0.750000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.750000 0.750000 0.250000 Cd\n0.250000 0.750000 0.750000 Cd\n0.750000 0.250000 0.750000 Cd\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Co",
"Cd"
],
"chemical_system": "Cd-Cl-Co-H-N",
"density": 2.048423802207481,
"density_atomic": 0.0848312577813171,
"volume": 2923.4507006757894,
"volume_molar": 7.09896436467348,
"formula_full": "Cd8 Co8 H144 N48 Cl40",
"formula_reduced": "CdCoH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1210.87830207,
"energy_per_atom": -4.8825737986693545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1168.99030207,
"band_gap": 2.4999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.215000Z",
"spacegroup": 228
},
{
"id": "mp-24013",
"created_at": "2022-09-04T14:41:36.440106Z",
"structure_string": "Cr8 Cu8 H144 N48 Cl40\n1.0\n13.779177 0.000000 7.955412\n4.593059 12.991133 7.955412\n0.000000 0.000000 15.910823\nH N Cl Cr Cu\n144 48 40 8 8\ndirect\n0.999238 0.926746 0.190365 H\n0.573254 0.309635 0.116349 H\n0.116349 0.500762 0.573254 H\n0.573254 0.116349 0.500762 H\n0.309635 0.500762 0.116349 H\n0.309635 0.116349 0.573254 H\n0.116349 0.309635 0.500762 H\n0.190365 0.999238 0.926746 H\n0.926746 0.190365 0.999238 H\n0.383651 0.999238 0.190365 H\n0.926746 0.383651 0.190365 H\n0.383651 0.926746 0.999238 H\n0.190365 0.926746 0.383651 H\n0.999238 0.190365 0.383651 H\n0.999238 0.383651 0.926746 H\n0.116349 0.573254 0.309635 H\n0.500762 0.116349 0.309635 H\n0.500762 0.573254 0.116349 H\n0.573254 0.500762 0.309635 H\n0.309635 0.573254 0.500762 H\n0.500762 0.309635 0.573254 H\n0.190365 0.383651 0.999238 H\n0.383651 0.190365 0.926746 H\n0.926746 0.999238 0.383651 H\n0.000762 0.073254 0.809635 H\n0.426746 0.690365 0.883651 H\n0.883651 0.499238 0.426746 H\n0.426746 0.883651 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Cl\n0.903612 0.750000 0.596388 Cl\n0.750000 0.903612 0.250000 Cl\n0.596388 0.250000 0.903612 Cl\n0.903612 0.596388 0.250000 Cl\n0.250000 0.596388 0.750000 Cl\n0.250000 0.750000 0.903612 Cl\n0.750000 0.596388 0.903612 Cl\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n",
"nsites": 248,
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"elements": [
"H",
"N",
"Cl",
"Cr",
"Cu"
],
"chemical_system": "Cl-Cr-Cu-H-N",
"density": 1.8423090041908725,
"density_atomic": 0.08707404671059829,
"volume": 2848.1506185678913,
"volume_molar": 6.916114488184238,
"formula_full": "Cr8 Cu8 H144 N48 Cl40",
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"updated_at": "2021-11-28T01:35:29.841000Z",
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},
{
"id": "mp-24198",
"created_at": "2022-09-04T14:47:21.474868Z",
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Cl\n0.580617 0.250000 0.919383 Cl\n0.250000 0.580617 0.750000 Cl\n0.919383 0.750000 0.580617 Cl\n0.580617 0.919383 0.750000 Cl\n0.750000 0.919383 0.250000 Cl\n0.750000 0.250000 0.580617 Cl\n0.250000 0.919383 0.580617 Cl\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Hg\n0.250000 0.250000 0.750000 Hg\n0.750000 0.250000 0.250000 Hg\n0.250000 0.750000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.750000 0.750000 0.250000 Hg\n0.250000 0.750000 0.750000 Hg\n0.750000 0.250000 0.750000 Hg\n",
"nsites": 248,
"nelements": 5,
"elements": [
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"N",
"Cl",
"Cr",
"Hg"
],
"chemical_system": "Cl-Cr-H-Hg-N",
"density": 2.305900653181307,
"density_atomic": 0.08091212776159619,
"volume": 3065.0534952030976,
"volume_molar": 7.442815961710902,
"formula_full": "Cr8 Hg8 H144 N48 Cl40",
"formula_reduced": "CrHgH18N6Cl5",
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"updated_at": "2021-11-28T01:38:02.628000Z",
"spacegroup": 228
},
{
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"created_at": "2022-09-04T14:42:05.979215Z",
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"nsites": 248,
"nelements": 5,
"elements": [
"In",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-In-O-Si",
"density": 1.0925210048467735,
"density_atomic": 0.08779114396484557,
"volume": 2824.886301735711,
"volume_molar": 6.859622153245276,
"formula_full": "In4 Si16 H164 C60 O4",
"formula_reduced": "InSi4H41C15O",
"formula_anonymous": "ABC4D15E41",
"energy": -1283.16206699,
"energy_per_atom": -5.174040592701613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1280.41406699,
"band_gap": 3.5755,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0149479,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.536000Z",
"spacegroup": 14
},
{
"id": "mp-1198718",
"created_at": "2022-09-04T14:42:10.848893Z",
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],
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"formula_full": "Li8 Si8 H152 C48 N32",
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"updated_at": "2021-11-28T01:35:39.735000Z",
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},
{
"id": "mp-23857",
"created_at": "2022-09-04T14:42:42.122641Z",
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"elements": [
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],
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"formula_full": "Co8 Cu8 H144 N48 Cl40",
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"updated_at": "2021-11-28T01:35:57.055000Z",
"spacegroup": 228
}
]
}