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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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"updated_at": "2021-11-28T01:37:33.608000Z",
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},
{
"id": "mp-535004",
"created_at": "2022-09-04T14:46:12.770333Z",
"structure_string": "Zn8 P12 H76 C16 N8 O48\n1.0\n19.556891 0.001220 -0.212036\n0.002567 9.870071 0.171127\n-4.791828 -1.756238 8.553523\nZn P H C N O\n8 12 76 16 8 48\ndirect\n0.051143 0.376199 0.358229 Zn\n0.127481 0.876815 0.356531 Zn\n0.372519 0.123185 0.643469 Zn\n0.448857 0.623801 0.641771 Zn\n0.551653 0.374746 0.357541 Zn\n0.627907 0.874063 0.359741 Zn\n0.872093 0.125937 0.640259 Zn\n0.948347 0.625254 0.642459 Zn\n0.005478 0.683521 0.380983 P\n0.022167 0.757930 0.000788 P\n0.185103 0.183206 0.380504 P\n0.314897 0.816794 0.619496 P\n0.494522 0.316479 0.619017 P\n0.503767 0.679610 0.375815 P\n0.477833 0.242070 0.999212 P\n0.522971 0.742090 0.999606 P\n0.684142 0.179940 0.375276 P\n0.815858 0.820060 0.624724 P\n0.996233 0.320390 0.624185 P\n0.977029 0.257910 0.000394 P\n0.055565 0.364021 0.880326 H\n0.044848 0.885050 0.762468 H\n0.035414 0.041464 0.708276 H\n0.054444 0.908080 0.609064 H\n0.163484 0.019690 0.946264 H\n0.172414 0.606679 0.850388 H\n0.162048 0.195163 0.790671 H\n0.180097 0.890304 0.822318 H\n0.153323 0.559615 0.656045 H\n0.173482 0.067619 0.657044 H\n0.232207 0.388474 0.827510 H\n0.229202 0.691501 0.787549 H\n0.250836 0.112247 0.852691 H\n0.004023 0.034229 0.999430 H\n0.308754 0.521844 0.949373 H\n0.125006 0.144791 0.126469 H\n0.162889 0.616343 0.231228 H\n0.179244 0.459849 0.284175 H\n0.251823 0.407838 0.613581 H\n0.248177 0.592162 0.386419 H\n0.320756 0.540151 0.715825 H\n0.337111 0.383657 0.768772 H\n0.374994 0.855209 0.873531 H\n0.191246 0.478156 0.050627 H\n0.495977 0.965771 0.000570 H\n0.249164 0.887753 0.147309 H\n0.270798 0.308499 0.212451 H\n0.267793 0.611526 0.172490 H\n0.326518 0.932381 0.342956 H\n0.346677 0.440385 0.343955 H\n0.319903 0.109696 0.177682 H\n0.337952 0.804837 0.209329 H\n0.327586 0.393321 0.149612 H\n0.505611 0.466028 0.001354 H\n0.336516 0.980310 0.053736 H\n0.562008 0.354649 0.873113 H\n0.445556 0.091920 0.390936 H\n0.547466 0.881326 0.766276 H\n0.537196 0.037705 0.713621 H\n0.464586 0.958536 0.291724 H\n0.455152 0.114950 0.237532 H\n0.555689 0.905966 0.611234 H\n0.444435 0.635979 0.119674 H\n0.665246 0.019010 0.948183 H\n0.676047 0.612024 0.853613 H\n0.664854 0.191375 0.790481 H\n0.682011 0.887432 0.826238 H\n0.655306 0.568836 0.657538 H\n0.675344 0.061694 0.657445 H\n0.730604 0.389759 0.821883 H\n0.734107 0.694910 0.792146 H\n0.753048 0.106666 0.852427 H\n0.809866 0.518104 0.944784 H\n0.615577 0.136349 0.118779 H\n0.664518 0.616831 0.239664 H\n0.682350 0.460976 0.294804 H\n0.748763 0.405662 0.606892 H\n0.751237 0.594338 0.393108 H\n0.817650 0.539024 0.705196 H\n0.835482 0.383169 0.760336 H\n0.884423 0.863651 0.881221 H\n0.690134 0.481896 0.055216 H\n0.746952 0.893334 0.147573 H\n0.765893 0.305090 0.207854 H\n0.769396 0.610241 0.178117 H\n0.824656 0.938306 0.342555 H\n0.844694 0.431164 0.342462 H\n0.817989 0.112569 0.173762 H\n0.835146 0.808625 0.209519 H\n0.823953 0.387976 0.146387 H\n0.834754 0.980990 0.051817 H\n0.944311 0.094034 0.388766 H\n0.962804 0.962295 0.286379 H\n0.952534 0.118674 0.233724 H\n0.937992 0.645351 0.126887 H\n0.994389 0.533972 0.998646 H\n0.153528 0.987403 0.827063 C\n0.186554 0.097025 0.778705 C\n0.200442 0.592291 0.777655 C\n0.259721 0.486304 0.830256 C\n0.240279 0.513696 0.169744 C\n0.299558 0.407709 0.222345 C\n0.313446 0.902975 0.221295 C\n0.346472 0.012597 0.172936 C\n0.655493 0.984794 0.829386 C\n0.688713 0.092473 0.779124 C\n0.703155 0.596992 0.779214 C\n0.759763 0.486354 0.826091 C\n0.740237 0.513646 0.173909 C\n0.796845 0.403008 0.220786 C\n0.811287 0.907527 0.220876 C\n0.844507 0.015206 0.170614 C\n0.066490 0.954535 0.720921 N\n0.294941 0.453485 0.726169 N\n0.205059 0.546515 0.273831 N\n0.433510 0.045465 0.279079 N\n0.568364 0.951316 0.723849 N\n0.792954 0.452423 0.718514 N\n0.707046 0.547577 0.281486 N\n0.931636 0.048684 0.276151 N\n0.025026 0.125522 0.991145 O\n0.028910 0.734035 0.850748 O\n0.071605 0.351974 0.796544 O\n0.026787 0.321251 0.510713 O\n0.043004 0.831481 0.404434 O\n0.061661 0.576195 0.377057 O\n0.027568 0.382173 0.010053 O\n0.126953 0.076704 0.377897 O\n0.159396 0.331274 0.403178 O\n0.104032 0.766445 0.148795 O\n0.229093 0.817880 0.498517 O\n0.180904 0.153468 0.212653 O\n0.319096 0.846532 0.787347 O\n0.270907 0.182120 0.501483 O\n0.395968 0.233555 0.851205 O\n0.340604 0.668726 0.596822 O\n0.373047 0.923296 0.622103 O\n0.472432 0.617827 0.989947 O\n0.523268 0.117663 0.988210 O\n0.438339 0.423805 0.622943 O\n0.456996 0.168519 0.595566 O\n0.530451 0.732513 0.850781 O\n0.473213 0.678749 0.489287 O\n0.428395 0.648026 0.203456 O\n0.574431 0.345011 0.786273 O\n0.519444 0.316695 0.497358 O\n0.471090 0.265965 0.149252 O\n0.541586 0.828720 0.403091 O\n0.563438 0.575023 0.383869 O\n0.474974 0.874478 0.008855 O\n0.530673 0.374593 0.009388 O\n0.628983 0.074462 0.383278 O\n0.659710 0.328845 0.403408 O\n0.604769 0.767090 0.149879 O\n0.728533 0.819526 0.511435 O\n0.673427 0.149245 0.202984 O\n0.826573 0.850755 0.797016 O\n0.771467 0.180474 0.488565 O\n0.895231 0.232910 0.850121 O\n0.840290 0.671155 0.596592 O\n0.871017 0.925538 0.616722 O\n0.969327 0.625407 0.990612 O\n0.936562 0.424977 0.616131 O\n0.958414 0.171280 0.596909 O\n0.980556 0.683305 0.502642 O\n0.925569 0.654989 0.213727 O\n0.969549 0.267487 0.149220 O\n0.976732 0.882337 0.011790 O\n",
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"elements": [
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],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.0606600479097286,
"density_atomic": 0.10200873600610492,
"volume": 1646.9177697677353,
"volume_molar": 5.903553946242009,
"formula_full": "Zn8 P12 H76 C16 N8 O48",
"formula_reduced": "Zn2P3H19C4(NO6)2",
"formula_anonymous": "A2B2C3D4E12F19",
"energy": -993.23599502,
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"band_gap": 4.8409,
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"is_magnetic": false,
"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:37:27.850000Z",
"spacegroup": 2
},
{
"id": "mp-766204",
"created_at": "2022-09-04T14:45:03.449086Z",
"structure_string": "Zn4 P4 H20 C8 N16 O12\n1.0\n8.401859 0.000000 0.000000\n0.000000 9.391936 0.000000\n0.000000 2.464831 9.578056\nZn P H C N O\n4 4 20 8 16 12\ndirect\n0.605620 0.459621 0.323170 Zn\n0.894380 0.959621 0.323170 Zn\n0.105620 0.040379 0.676830 Zn\n0.394380 0.540379 0.676830 Zn\n0.836272 0.209937 0.479776 P\n0.336272 0.290063 0.520224 P\n0.663728 0.709937 0.479776 P\n0.163728 0.790063 0.520224 P\n0.165019 0.323432 0.094852 H\n0.021480 0.308707 0.221810 H\n0.334981 0.823432 0.094852 H\n0.415989 0.163554 0.274553 H\n0.522681 0.998169 0.326069 H\n0.478520 0.808707 0.221810 H\n0.084011 0.663554 0.274553 H\n0.977319 0.498169 0.326069 H\n0.688369 0.138369 0.503549 H\n0.188369 0.361631 0.496451 H\n0.811631 0.638369 0.503549 H\n0.311631 0.861631 0.496451 H\n0.022681 0.501831 0.673931 H\n0.915989 0.336446 0.725447 H\n0.521480 0.191293 0.778190 H\n0.477319 0.001831 0.673931 H\n0.584011 0.836446 0.725447 H\n0.665019 0.176568 0.905148 H\n0.978520 0.691293 0.778190 H\n0.834981 0.676568 0.905148 H\n0.704195 0.439044 0.027370 C\n0.370338 0.011249 0.161783 C\n0.795805 0.939044 0.027370 C\n0.129662 0.511249 0.161783 C\n0.870338 0.488751 0.838217 C\n0.204195 0.060956 0.972630 C\n0.629662 0.988751 0.838217 C\n0.295805 0.560956 0.972630 C\n0.261103 0.098392 0.079183 N\n0.238897 0.598392 0.079183 N\n0.646874 0.466800 0.127099 N\n0.092133 0.376445 0.148551 N\n0.445655 0.064042 0.257551 N\n0.853126 0.966800 0.127099 N\n0.407867 0.876445 0.148551 N\n0.054345 0.564042 0.257551 N\n0.945655 0.435958 0.742449 N\n0.592133 0.123555 0.851449 N\n0.146874 0.033200 0.872901 N\n0.554345 0.935958 0.742449 N\n0.907867 0.623555 0.851449 N\n0.353126 0.533200 0.872901 N\n0.761103 0.401608 0.920817 N\n0.738897 0.901608 0.920817 N\n0.923773 0.151570 0.366764 O\n0.424402 0.325006 0.379055 O\n0.803547 0.376194 0.428399 O\n0.576227 0.651570 0.366764 O\n0.075598 0.825006 0.379055 O\n0.303547 0.123806 0.571601 O\n0.696453 0.876194 0.428399 O\n0.924402 0.174994 0.620945 O\n0.423773 0.348430 0.633236 O\n0.196453 0.623806 0.571601 O\n0.575598 0.674994 0.620945 O\n0.076227 0.848430 0.633236 O\n",
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"volume": 755.8017363468643,
"volume_molar": 7.111788192083164,
"formula_full": "Zn4 P4 H20 C8 N16 O12",
"formula_reduced": "ZnPH5C2N4O3",
"formula_anonymous": "ABC2D3E4F5",
"energy": -422.67203592,
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"energy_uncorrected": -405.07203592,
"band_gap": 4.6202,
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"updated_at": "2021-11-28T01:36:47.455000Z",
"spacegroup": 14
}
]
}