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{
"id": "mp-1198217",
"created_at": "2022-09-04T14:46:15.232919Z",
"structure_string": "Zn12 H96 C16 Se20 N48 O60\n1.0\n9.089437 -0.000000 0.000000\n-0.000000 15.521566 0.000000\n0.000000 0.000000 20.955145\nZn H C Se N O\n12 96 16 20 48 60\ndirect\n0.534793 0.261230 0.900925 Zn\n0.465207 0.738770 0.400925 Zn\n0.534793 0.238770 0.099075 Zn\n0.465207 0.761230 0.599075 Zn\n0.465207 0.738770 0.099075 Zn\n0.534793 0.261230 0.599075 Zn\n0.465207 0.761230 0.900925 Zn\n0.534793 0.238770 0.400925 Zn\n0.918734 0.250000 0.000000 Zn\n0.081266 0.750000 0.500000 Zn\n0.081266 0.750000 0.000000 Zn\n0.918734 0.250000 0.500000 Zn\n0.976237 0.441778 0.645746 H\n0.023763 0.558222 0.145746 H\n0.976237 0.058222 0.354254 H\n0.023763 0.941778 0.854254 H\n0.023763 0.558222 0.354254 H\n0.976237 0.441778 0.854254 H\n0.023763 0.941778 0.645746 H\n0.976237 0.058222 0.145746 H\n0.811915 0.420485 0.689938 H\n0.188085 0.579515 0.189938 H\n0.811915 0.079515 0.310062 H\n0.188085 0.920485 0.810062 H\n0.188085 0.579515 0.310062 H\n0.811915 0.420485 0.810062 H\n0.188085 0.920485 0.689938 H\n0.811915 0.079515 0.189938 H\n0.986200 0.570056 0.584503 H\n0.013800 0.429944 0.084503 H\n0.986200 0.929944 0.415497 H\n0.013800 0.070056 0.915497 H\n0.013800 0.429944 0.415497 H\n0.986200 0.570056 0.915497 H\n0.013800 0.070056 0.584503 H\n0.986200 0.929944 0.084503 H\n0.835330 0.636030 0.581975 H\n0.164670 0.363970 0.081975 H\n0.835330 0.863970 0.418025 H\n0.164670 0.136030 0.918025 H\n0.164670 0.363970 0.418025 H\n0.835330 0.636030 0.918025 H\n0.164670 0.136030 0.581975 H\n0.835330 0.863970 0.081975 H\n0.614587 0.505269 0.681569 H\n0.385413 0.494731 0.181569 H\n0.614587 0.994731 0.318431 H\n0.385413 0.005269 0.818431 H\n0.385413 0.494731 0.318431 H\n0.614587 0.505269 0.818431 H\n0.385413 0.005269 0.681569 H\n0.614587 0.994731 0.181569 H\n0.607920 0.588492 0.625694 H\n0.392080 0.411508 0.125694 H\n0.607920 0.911508 0.374306 H\n0.392080 0.088492 0.874306 H\n0.392080 0.411508 0.374306 H\n0.607920 0.588492 0.874306 H\n0.392080 0.088492 0.625694 H\n0.607920 0.911508 0.125694 H\n0.214496 0.238595 0.791886 H\n0.785504 0.761405 0.291886 H\n0.214496 0.261405 0.208114 H\n0.785504 0.738595 0.708114 H\n0.785504 0.761405 0.208114 H\n0.214496 0.238595 0.708114 H\n0.785504 0.738595 0.791886 H\n0.214496 0.261405 0.291886 H\n0.824433 0.243653 0.806163 H\n0.175567 0.756347 0.306163 H\n0.824433 0.256347 0.193837 H\n0.175567 0.743653 0.693837 H\n0.175567 0.756347 0.193837 H\n0.824433 0.243653 0.693837 H\n0.175567 0.743653 0.806163 H\n0.824433 0.256347 0.306163 H\n0.991191 0.246665 0.848361 H\n0.008809 0.753335 0.348361 H\n0.991191 0.253335 0.151639 H\n0.008809 0.746665 0.651639 H\n0.008809 0.753335 0.151639 H\n0.991191 0.246665 0.651639 H\n0.008809 0.746665 0.848361 H\n0.991191 0.253335 0.348361 H\n0.202332 0.412580 0.793066 H\n0.797668 0.587420 0.293066 H\n0.202332 0.087420 0.206934 H\n0.797668 0.912580 0.706934 H\n0.797668 0.587420 0.206934 H\n0.202332 0.412580 0.706934 H\n0.797668 0.912580 0.793066 H\n0.202332 0.087420 0.293066 H\n0.279706 0.526843 0.654127 H\n0.720294 0.473157 0.154127 H\n0.279706 0.973157 0.345873 H\n0.720294 0.026843 0.845873 H\n0.720294 0.473157 0.345873 H\n0.279706 0.526843 0.845873 H\n0.720294 0.026843 0.654127 H\n0.279706 0.973157 0.154127 H\n0.345471 0.620749 0.692687 H\n0.654529 0.379251 0.192687 H\n0.345471 0.879251 0.307313 H\n0.654529 0.120749 0.807313 H\n0.654529 0.379251 0.307313 H\n0.345471 0.620749 0.807313 H\n0.654529 0.120749 0.692687 H\n0.345471 0.879251 0.192687 H\n0.806973 0.527955 0.635984 C\n0.193027 0.472045 0.135984 C\n0.806973 0.972045 0.364016 C\n0.193027 0.027955 0.864016 C\n0.193027 0.472045 0.364016 C\n0.806973 0.527955 0.864016 C\n0.193027 0.027955 0.635984 C\n0.806973 0.972045 0.135984 C\n0.009931 0.237897 0.750000 C\n0.990069 0.762103 0.250000 C\n0.009931 0.262103 0.250000 C\n0.990069 0.737897 0.750000 C\n0.287598 0.518247 0.750000 C\n0.712402 0.481753 0.250000 C\n0.287598 0.981753 0.250000 C\n0.712402 0.018247 0.750000 C\n0.211662 0.343426 0.930360 Se\n0.788338 0.656574 0.430360 Se\n0.211662 0.156574 0.069640 Se\n0.788338 0.843426 0.569640 Se\n0.788338 0.656574 0.069640 Se\n0.211662 0.343426 0.569640 Se\n0.788338 0.843426 0.930360 Se\n0.211662 0.156574 0.430360 Se\n0.668806 0.101593 0.987180 Se\n0.331194 0.898407 0.487180 Se\n0.668806 0.398407 0.012820 Se\n0.331194 0.601593 0.512820 Se\n0.331194 0.898407 0.012820 Se\n0.668806 0.101593 0.512820 Se\n0.331194 0.601593 0.987180 Se\n0.668806 0.398407 0.487180 Se\n0.541361 0.303709 0.750000 Se\n0.458639 0.696291 0.250000 Se\n0.541361 0.196291 0.250000 Se\n0.458639 0.803709 0.750000 Se\n0.874085 0.460734 0.662181 N\n0.125915 0.539266 0.162181 N\n0.874085 0.039266 0.337819 N\n0.125915 0.960734 0.837819 N\n0.125915 0.539266 0.337819 N\n0.874085 0.460734 0.837819 N\n0.125915 0.960734 0.662181 N\n0.874085 0.039266 0.162181 N\n0.875824 0.576418 0.591693 N\n0.124176 0.423582 0.091693 N\n0.875824 0.923582 0.408307 N\n0.124176 0.076418 0.908307 N\n0.124176 0.423582 0.408307 N\n0.875824 0.576418 0.908307 N\n0.124176 0.076418 0.591693 N\n0.875824 0.923582 0.091693 N\n0.669430 0.548685 0.653872 N\n0.330570 0.451315 0.153871 N\n0.669430 0.951315 0.346129 N\n0.330570 0.048685 0.846128 N\n0.330570 0.451315 0.346129 N\n0.669430 0.548685 0.846128 N\n0.330570 0.048685 0.653872 N\n0.669430 0.951315 0.153871 N\n0.157920 0.233337 0.750000 N\n0.842080 0.766663 0.250000 N\n0.157920 0.266663 0.250000 N\n0.842080 0.733337 0.750000 N\n0.937257 0.239442 0.805403 N\n0.062743 0.760558 0.305403 N\n0.937257 0.260558 0.194597 N\n0.062743 0.739442 0.694597 N\n0.062743 0.760558 0.194597 N\n0.937257 0.239442 0.694597 N\n0.062743 0.739442 0.805403 N\n0.937257 0.260558 0.305403 N\n0.230999 0.438907 0.750000 N\n0.769001 0.561093 0.250000 N\n0.230999 0.061093 0.250000 N\n0.769001 0.938907 0.750000 N\n0.318991 0.556511 0.694231 N\n0.681009 0.443489 0.194231 N\n0.318991 0.943489 0.305769 N\n0.681009 0.056511 0.805769 N\n0.681009 0.443489 0.305769 N\n0.318991 0.556511 0.805769 N\n0.681009 0.056511 0.694231 N\n0.318991 0.943489 0.194231 N\n0.527673 0.146851 0.942168 O\n0.472327 0.853149 0.442168 O\n0.527673 0.353149 0.057832 O\n0.472327 0.646851 0.557832 O\n0.472327 0.853149 0.057832 O\n0.527673 0.146851 0.557832 O\n0.472327 0.646851 0.942168 O\n0.527673 0.353149 0.442168 O\n0.618247 0.243292 0.812803 O\n0.381753 0.756708 0.312803 O\n0.618247 0.256708 0.187197 O\n0.381753 0.743292 0.687197 O\n0.381753 0.756708 0.187197 O\n0.618247 0.243292 0.687197 O\n0.381753 0.743292 0.812803 O\n0.618247 0.256708 0.312803 O\n0.324488 0.283068 0.879630 O\n0.675512 0.716932 0.379630 O\n0.324488 0.216932 0.120370 O\n0.675512 0.783068 0.620370 O\n0.675512 0.716932 0.120370 O\n0.324488 0.283068 0.620370 O\n0.675512 0.783068 0.879630 O\n0.324488 0.216932 0.379630 O\n0.653286 0.352660 0.938511 O\n0.346714 0.647340 0.438511 O\n0.653286 0.147340 0.061489 O\n0.346714 0.852660 0.561489 O\n0.346714 0.647340 0.061489 O\n0.653286 0.352660 0.561489 O\n0.346714 0.852660 0.938511 O\n0.653286 0.147340 0.438511 O\n0.825813 0.150300 0.957265 O\n0.174187 0.849700 0.457265 O\n0.825813 0.349700 0.042735 O\n0.174187 0.650300 0.542735 O\n0.174187 0.849700 0.042735 O\n0.825813 0.150300 0.542735 O\n0.174187 0.650300 0.957265 O\n0.825813 0.349700 0.457265 O\n0.057431 0.276676 0.927764 O\n0.942569 0.723324 0.427764 O\n0.057431 0.223324 0.072236 O\n0.942569 0.776676 0.572236 O\n0.942569 0.723324 0.072236 O\n0.057431 0.276676 0.572236 O\n0.942569 0.776676 0.927764 O\n0.057431 0.223324 0.427764 O\n0.162316 0.428130 0.883419 O\n0.837684 0.571870 0.383419 O\n0.162316 0.071870 0.116581 O\n0.837684 0.928130 0.616581 O\n0.837684 0.571870 0.116581 O\n0.162316 0.428130 0.616581 O\n0.837684 0.928130 0.883419 O\n0.162316 0.071870 0.383419 O\n0.642002 0.395810 0.750000 O\n0.357998 0.604190 0.250000 O\n0.642002 0.104190 0.250000 O\n0.357998 0.895810 0.750000 O\n",
"nsites": 252,
"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,
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"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-1196037",
"created_at": "2022-09-04T14:40:14.499367Z",
"structure_string": "Zn1 H20 Pd1 C4 N4 O12\n1.0\n7.295736 0.000000 0.000000\n0.000000 7.617635 0.000000\n-3.647868 -3.808817 7.547841\nZn H Pd C N O\n1 20 1 4 4 12\ndirect\n0.000000 0.500000 0.000000 Zn\n0.709394 0.364165 0.178972 H\n0.469578 0.814808 0.178972 H\n0.530422 0.635835 0.821028 H\n0.290606 0.185192 0.821028 H\n0.664958 0.297966 0.313930 H\n0.648972 0.015964 0.313930 H\n0.351028 0.702034 0.686070 H\n0.335042 0.984036 0.686070 H\n0.485061 0.369061 0.183021 H\n0.697960 0.813960 0.183021 H\n0.302040 0.630939 0.816979 H\n0.514939 0.186040 0.816979 H\n0.944934 0.090061 0.892205 H\n0.947271 0.802144 0.892205 H\n0.052729 0.909939 0.107795 H\n0.055066 0.197856 0.107795 H\n0.702658 0.811550 0.622170 H\n0.919512 0.810620 0.622170 H\n0.080488 0.188450 0.377830 H\n0.297343 0.189380 0.377830 H\n0.500000 0.000000 0.000000 Pd\n0.710136 0.317088 0.636140 C\n0.926004 0.319052 0.636140 C\n0.073996 0.682912 0.363860 C\n0.289864 0.680948 0.363860 C\n0.600399 0.291098 0.189534 N\n0.589136 0.898436 0.189534 N\n0.410864 0.708902 0.810466 N\n0.399601 0.101564 0.810466 N\n0.706421 0.391205 0.787634 O\n0.081213 0.396429 0.787634 O\n0.918787 0.608795 0.212366 O\n0.293579 0.603571 0.212366 O\n0.558963 0.243286 0.487783 O\n0.928820 0.244497 0.487783 O\n0.071180 0.756714 0.512217 O\n0.441037 0.755503 0.512217 O\n0.000000 0.218383 0.000000 O\n0.000000 0.781617 0.000000 O\n0.851176 0.851176 0.702352 O\n0.148824 0.148824 0.297648 O\n",
"nsites": 42,
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"elements": [
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],
"chemical_system": "C-H-N-O-Pd-Zn",
"density": 1.9319753441926244,
"density_atomic": 0.10012378927559516,
"volume": 419.48072784573844,
"volume_molar": 6.014695212367353,
"formula_full": "Zn1 H20 Pd1 C4 N4 O12",
"formula_reduced": "ZnH20PdC4(NO3)4",
"formula_anonymous": "ABC4D4E12F20",
"energy": -248.93219262,
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"updated_at": "2021-11-28T01:34:58.102000Z",
"spacegroup": 23
},
{
"id": "mp-1199354",
"created_at": "2022-09-04T14:42:26.269047Z",
"structure_string": "Zn1 H20 Pt1 C4 N4 O12\n1.0\n-7.235141 0.000000 0.000000\n0.000000 -7.540322 0.000000\n3.617571 3.770161 7.544587\nZn H Pt C N O\n1 20 1 4 4 12\ndirect\n0.000000 0.500000 0.000000 Zn\n0.472021 0.816975 0.185088 H\n0.713067 0.368113 0.185088 H\n0.286933 0.183025 0.814912 H\n0.527979 0.631887 0.814912 H\n0.655168 0.017862 0.315925 H\n0.660757 0.298064 0.315925 H\n0.339243 0.982138 0.684075 H\n0.344832 0.701936 0.684075 H\n0.699111 0.811572 0.183452 H\n0.484342 0.371880 0.183452 H\n0.515658 0.188428 0.816548 H\n0.300889 0.628120 0.816548 H\n0.945335 0.801545 0.891497 H\n0.946162 0.089952 0.891497 H\n0.053838 0.198455 0.108503 H\n0.054665 0.910048 0.108503 H\n0.921390 0.810760 0.623280 H\n0.701891 0.812520 0.623280 H\n0.298109 0.189240 0.376720 H\n0.078610 0.187480 0.376720 H\n0.500000 0.000000 0.000000 Pt\n0.926341 0.317058 0.635628 C\n0.709287 0.318570 0.635628 C\n0.290713 0.682942 0.364372 C\n0.073659 0.681430 0.364372 C\n0.591302 0.899102 0.191290 N\n0.599987 0.292188 0.191290 N\n0.400013 0.100898 0.808710 N\n0.408698 0.707812 0.808710 N\n0.083216 0.392184 0.786440 O\n0.703224 0.394256 0.786440 O\n0.296776 0.607816 0.213560 O\n0.916784 0.605744 0.213560 O\n0.928241 0.241278 0.486067 O\n0.557826 0.244789 0.486067 O\n0.442174 0.758722 0.513933 O\n0.071759 0.755211 0.513933 O\n0.000000 0.780759 0.000000 O\n0.000000 0.219241 0.000000 O\n0.851523 0.851523 0.703047 O\n0.148477 0.148477 0.296953 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Zn",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pt-Zn",
"density": 2.326683874712186,
"density_atomic": 0.10204152207453994,
"volume": 411.59715325805877,
"volume_molar": 5.901657126988863,
"formula_full": "Zn1 H20 Pt1 C4 N4 O12",
"formula_reduced": "ZnH20PtC4(NO3)4",
"formula_anonymous": "ABC4D4E12F20",
"energy": -249.93043502,
"energy_per_atom": -5.950724643333333,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -240.24243502,
"band_gap": 3.0854,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032876,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.182000Z",
"spacegroup": 23
},
{
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"created_at": "2022-09-04T14:41:53.935627Z",
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{
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{
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