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{
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"density_atomic": 0.07394041518145782,
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"volume_molar": 8.144586076803884,
"formula_full": "Er4 H40 C24 S24 N12 O68 F72",
"formula_reduced": "ErH10C6S6N3O17F18",
"formula_anonymous": "AB3C6D6E10F17G18",
"energy": -1435.4051167900002,
"energy_per_atom": -5.882807855696722,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1351.09311679,
"band_gap": 5.6435,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.291000Z",
"spacegroup": 14
},
{
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{
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"elements": [
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"energy": -1222.29265083,
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"energy_uncorrected": -1203.52065083,
"band_gap": 1.8068,
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"total_magnetization": 0.0357416,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.406000Z",
"spacegroup": 33
},
{
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"created_at": "2022-09-04T14:42:42.122641Z",
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{
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N\n0.550287 0.089729 0.349741 N\n0.550287 0.510243 0.089729 N\n0.510243 0.550287 0.349741 N\n0.349741 0.510243 0.550287 N\n0.550287 0.349741 0.510243 N\n0.150259 0.410271 0.949713 N\n0.410271 0.150259 0.989757 N\n0.989757 0.949713 0.410271 N\n0.050287 0.010243 0.849741 N\n0.489757 0.650259 0.910271 N\n0.910271 0.449713 0.489757 N\n0.489757 0.910271 0.449713 N\n0.650259 0.449713 0.910271 N\n0.650259 0.910271 0.489757 N\n0.910271 0.650259 0.449713 N\n0.849741 0.050287 0.010243 N\n0.010243 0.849741 0.050287 N\n0.589729 0.050287 0.849741 N\n0.010243 0.589729 0.849741 N\n0.589729 0.010243 0.050287 N\n0.849741 0.010243 0.589729 N\n0.050287 0.849741 0.589729 N\n0.050287 0.589729 0.010243 N\n0.910271 0.489757 0.650259 N\n0.449713 0.910271 0.650259 N\n0.449713 0.489757 0.910271 N\n0.489757 0.449713 0.650259 N\n0.650259 0.489757 0.449713 N\n0.449713 0.650259 0.489757 N\n0.849741 0.589729 0.050287 N\n0.589729 0.849741 0.010243 N\n0.010243 0.050287 0.589729 N\n0.186982 0.186982 0.186982 Cl\n0.313018 0.313018 0.560946 Cl\n0.560946 0.313018 0.313018 Cl\n0.313018 0.560946 0.313018 Cl\n0.939054 0.186982 0.186982 Cl\n0.186982 0.939054 0.186982 Cl\n0.186982 0.186982 0.939054 Cl\n0.313018 0.313018 0.313018 Cl\n0.813018 0.813018 0.813018 Cl\n0.686982 0.686982 0.439054 Cl\n0.439054 0.686982 0.686982 Cl\n0.686982 0.439054 0.686982 Cl\n0.060946 0.813018 0.813018 Cl\n0.813018 0.060946 0.813018 Cl\n0.813018 0.813018 0.060946 Cl\n0.686982 0.686982 0.686982 Cl\n0.250000 0.419383 0.080617 Cl\n0.080617 0.419383 0.750000 Cl\n0.750000 0.250000 0.080617 Cl\n0.080617 0.750000 0.250000 Cl\n0.419383 0.250000 0.750000 Cl\n0.419383 0.750000 0.080617 Cl\n0.750000 0.419383 0.250000 Cl\n0.080617 0.250000 0.419383 Cl\n0.419383 0.080617 0.250000 Cl\n0.250000 0.080617 0.750000 Cl\n0.250000 0.750000 0.419383 Cl\n0.750000 0.080617 0.419383 Cl\n0.750000 0.580617 0.919383 Cl\n0.919383 0.580617 0.250000 Cl\n0.250000 0.750000 0.919383 Cl\n0.919383 0.250000 0.750000 Cl\n0.580617 0.750000 0.250000 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": [
"H",
"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",
"formula_anonymous": "ABC5D6E18",
"energy": -1226.03622768,
"energy_per_atom": -4.943694466451612,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1184.14822768,
"band_gap": 2.6626000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 23.9999997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.628000Z",
"spacegroup": 228
},
{
"id": "mp-1197528",
"created_at": "2022-09-04T14:48:21.510204Z",
"structure_string": "Li16 Si8 H144 C48 N32\n1.0\n10.213995 6.650486 0.000000\n-10.213995 6.650486 0.000000\n0.094410 -6.650486 18.648654\nLi Si H C N\n16 8 144 48 32\ndirect\n0.497599 0.928302 0.265002 Li\n0.663300 0.732597 0.234998 Li\n0.502401 0.071698 0.734998 Li\n0.336700 0.267403 0.765002 Li\n0.889601 0.139601 0.250000 Li\n0.110399 0.860399 0.750000 Li\n0.422706 0.672706 0.250000 Li\n0.577294 0.327294 0.750000 Li\n0.684961 0.983490 0.355343 Li\n0.628147 0.829618 0.144657 Li\n0.315039 0.016510 0.644657 Li\n0.371853 0.170382 0.855343 Li\n0.628762 0.026090 0.192638 Li\n0.833452 0.936124 0.307362 Li\n0.371238 0.973910 0.807362 Li\n0.166548 0.063876 0.692638 Li\n0.787391 0.210811 0.341101 Si\n0.869710 0.946289 0.158899 Si\n0.212609 0.789189 0.658899 Si\n0.130290 0.053711 0.841101 Si\n0.383882 0.709876 0.126432 Si\n0.583443 0.757449 0.373568 Si\n0.616118 0.290124 0.873568 Si\n0.416557 0.242551 0.626433 Si\n0.998430 0.498105 0.344194 H\n0.153911 0.154236 0.155806 H\n0.001570 0.501895 0.655806 H\n0.846089 0.845764 0.844194 H\n0.041284 0.381470 0.361760 H\n0.019710 0.179525 0.138240 H\n0.958716 0.618530 0.638240 H\n0.980290 0.820475 0.861760 H\n0.040977 0.416491 0.277928 H\n0.138563 0.263049 0.222072 H\n0.959023 0.583509 0.722072 H\n0.861437 0.736951 0.777928 H\n0.788495 0.437696 0.271997 H\n0.165700 0.016498 0.228003 H\n0.211505 0.562304 0.728003 H\n0.834300 0.983502 0.771997 H\n0.837261 0.379335 0.199764 H\n0.179571 0.137498 0.300236 H\n0.162739 0.620665 0.800236 H\n0.820429 0.862502 0.699764 H\n0.695458 0.280943 0.215256 H\n0.065686 0.980202 0.284744 H\n0.304542 0.719057 0.784744 H\n0.934314 0.019798 0.715256 H\n0.838677 0.484945 0.488542 H\n0.996404 0.850135 0.011458 H\n0.161323 0.515055 0.511458 H\n0.003596 0.149865 0.988542 H\n0.892384 0.499388 0.412447 H\n0.086941 0.979937 0.087553 H\n0.107616 0.500612 0.587553 H\n0.913059 0.020063 0.912447 H\n0.729355 0.436772 0.403496 H\n0.033276 0.825859 0.096504 H\n0.270645 0.563228 0.596504 H\n0.966724 0.174141 0.903496 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{
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},
{
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"nsites": 248,
"nelements": 5,
"elements": [
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"H",
"C",
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],
"chemical_system": "C-H-Li-N-Si",
"density": 0.9087305503622741,
"density_atomic": 0.09307572743927524,
"volume": 2664.497037230259,
"volume_molar": 6.470151698711121,
"formula_full": "Li8 Si8 H152 C48 N32",
"formula_reduced": "LiSiH19(C3N2)2",
"formula_anonymous": "ABC4D6E19",
"energy": -1352.69934771,
"energy_per_atom": -5.4544328536693545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1341.14734771,
"band_gap": 3.1236,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1234139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.735000Z",
"spacegroup": 14
},
{
"id": "mp-24013",
"created_at": "2022-09-04T14:41:36.440106Z",
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Cl\n0.308939 0.308939 0.573184 Cl\n0.573184 0.308939 0.308939 Cl\n0.308939 0.573184 0.308939 Cl\n0.926816 0.191061 0.191061 Cl\n0.191061 0.926816 0.191061 Cl\n0.191061 0.191061 0.926816 Cl\n0.308939 0.308939 0.308939 Cl\n0.808939 0.808939 0.808939 Cl\n0.691061 0.691061 0.426816 Cl\n0.426816 0.691061 0.691061 Cl\n0.691061 0.426816 0.691061 Cl\n0.073184 0.808939 0.808939 Cl\n0.808939 0.073184 0.808939 Cl\n0.808939 0.808939 0.073184 Cl\n0.691061 0.691061 0.691061 Cl\n0.750000 0.096388 0.403612 Cl\n0.403612 0.096388 0.250000 Cl\n0.250000 0.750000 0.403612 Cl\n0.403612 0.250000 0.750000 Cl\n0.096388 0.750000 0.250000 Cl\n0.096388 0.250000 0.403612 Cl\n0.250000 0.096388 0.750000 Cl\n0.403612 0.750000 0.096388 Cl\n0.096388 0.403612 0.750000 Cl\n0.750000 0.403612 0.250000 Cl\n0.750000 0.250000 0.096388 Cl\n0.250000 0.403612 0.096388 Cl\n0.250000 0.903612 0.596388 Cl\n0.596388 0.903612 0.750000 Cl\n0.750000 0.250000 0.596388 Cl\n0.596388 0.750000 0.250000 Cl\n0.903612 0.250000 0.750000 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,
"nelements": 5,
"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",
"formula_reduced": "CrCuH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1253.24449542,
"energy_per_atom": -5.053405223467742,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1211.35649542,
"band_gap": 0.5205,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 32.0000036,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.841000Z",
"spacegroup": 228
},
{
"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,
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"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
}
]
}