HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12173",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12171",
"results": [
{
"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,
"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-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,
"nelements": 6,
"elements": [
"Zn",
"H",
"Pd",
"C",
"N",
"O"
],
"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,
"energy_per_atom": -5.926956967142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.24419262,
"band_gap": 3.0881,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030235,
"is_theoretical": false,
"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,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"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
},
{
"id": "mp-1201403",
"created_at": "2022-09-04T14:41:53.935627Z",
"structure_string": "Zn2 H26 Ru2 N10 Cl8 O4\n1.0\n8.131494 0.000000 0.000000\n-4.065747 8.247821 0.000000\n0.000000 0.000000 9.640912\nZn H Ru N Cl O\n2 26 2 10 8 4\ndirect\n0.889024 0.778047 0.920290 Zn\n0.110976 0.221953 0.420290 Zn\n0.466158 0.932316 0.906349 H\n0.533842 0.067684 0.406349 H\n0.865577 0.165807 0.673015 H\n0.300230 0.165807 0.673015 H\n0.134423 0.834193 0.173015 H\n0.699770 0.834193 0.173015 H\n0.739889 0.002280 0.764377 H\n0.262391 0.002280 0.764377 H\n0.260111 0.997720 0.264377 H\n0.737609 0.997720 0.264377 H\n0.660490 0.033233 0.614495 H\n0.372743 0.033233 0.614495 H\n0.339510 0.966767 0.114495 H\n0.627257 0.966767 0.114495 H\n0.949901 0.429231 0.897752 H\n0.479330 0.429231 0.897752 H\n0.050099 0.570769 0.397752 H\n0.520670 0.570769 0.397752 H\n0.827231 0.351275 0.037874 H\n0.524045 0.351275 0.037874 H\n0.172769 0.648725 0.537874 H\n0.475955 0.648725 0.537874 H\n0.907705 0.242637 0.949666 H\n0.334932 0.242637 0.949666 H\n0.092295 0.757363 0.449666 H\n0.665068 0.757363 0.449666 H\n0.609536 0.219071 0.812045 Ru\n0.390464 0.780929 0.312045 Ru\n0.686886 0.373771 0.686323 N\n0.313114 0.626229 0.186323 N\n0.732670 0.090484 0.702486 N\n0.357814 0.090484 0.702486 N\n0.267330 0.909516 0.202486 N\n0.642186 0.909516 0.202486 N\n0.851461 0.323108 0.939315 N\n0.471647 0.323108 0.939315 N\n0.148539 0.676892 0.439315 N\n0.528353 0.676892 0.439315 N\n0.612496 0.707892 0.817175 Cl\n0.095396 0.707892 0.817175 Cl\n0.387504 0.292108 0.317175 Cl\n0.904604 0.292108 0.317175 Cl\n0.026878 0.053755 0.960795 Cl\n0.973122 0.946245 0.460795 Cl\n0.825391 0.650782 0.134273 Cl\n0.174609 0.349218 0.634273 Cl\n0.732534 0.465069 0.593684 O\n0.267466 0.534931 0.093684 O\n0.519639 0.039279 0.950452 O\n0.480361 0.960721 0.450452 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Zn",
"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-Ru-Zn",
"density": 2.174850740117499,
"density_atomic": 0.0804221449405439,
"volume": 646.5880764364542,
"volume_molar": 7.488162326996091,
"formula_full": "Zn2 H26 Ru2 N10 Cl8 O4",
"formula_reduced": "ZnH13RuN5(Cl2O)2",
"formula_anonymous": "ABC2D4E5F13",
"energy": -271.1235197,
"energy_per_atom": -5.213913840384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.8535197,
"band_gap": 2.6024000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026743,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.941000Z",
"spacegroup": 36
},
{
"id": "mp-540575",
"created_at": "2022-09-04T14:39:58.974030Z",
"structure_string": "Zn2 Hg4 H28 C8 N12 O26\n1.0\n3.309833 8.991152 0.000000\n-3.309833 8.991152 0.000000\n0.000000 1.451201 16.441166\nZn Hg H C N O\n2 4 28 8 12 26\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.792704 0.521486 0.085867 Hg\n0.478514 0.207296 0.414133 Hg\n0.207296 0.478514 0.914133 Hg\n0.521486 0.792704 0.585867 Hg\n0.199668 0.888256 0.252101 H\n0.111744 0.800332 0.247899 H\n0.800332 0.111744 0.747899 H\n0.888256 0.199668 0.752101 H\n0.183799 0.648540 0.092607 H\n0.351460 0.816201 0.407393 H\n0.816201 0.351460 0.907393 H\n0.648540 0.183799 0.592607 H\n0.934873 0.795908 0.086826 H\n0.204092 0.065127 0.413174 H\n0.065127 0.204092 0.913174 H\n0.795908 0.934873 0.586826 H\n0.933633 0.086885 0.161921 H\n0.913115 0.066367 0.338079 H\n0.066367 0.913115 0.838079 H\n0.086885 0.933633 0.661921 H\n0.702488 0.258965 0.123166 H\n0.741035 0.297512 0.376834 H\n0.297512 0.741035 0.876834 H\n0.258965 0.702488 0.623166 H\n0.579280 0.985957 0.129206 H\n0.014043 0.420720 0.370794 H\n0.420720 0.014043 0.870794 H\n0.985957 0.579280 0.629206 H\n0.751060 0.832801 0.196105 H\n0.167199 0.248940 0.303895 H\n0.248940 0.167199 0.803895 H\n0.832801 0.751060 0.696105 H\n0.480467 0.724844 0.054640 C\n0.275156 0.519533 0.445360 C\n0.519533 0.275156 0.945360 C\n0.724844 0.480467 0.554640 C\n0.110442 0.324282 0.103787 C\n0.675718 0.889558 0.396213 C\n0.889558 0.675718 0.896213 C\n0.324282 0.110442 0.603787 C\n0.306197 0.833394 0.035896 N\n0.166606 0.693803 0.464104 N\n0.693803 0.166606 0.964104 N\n0.833394 0.306197 0.535896 N\n0.290549 0.212626 0.114285 N\n0.787374 0.709451 0.385715 N\n0.709451 0.787374 0.885715 N\n0.212626 0.290549 0.614285 N\n0.593111 0.609020 0.282860 N\n0.390980 0.406889 0.217140 N\n0.406889 0.390980 0.717140 N\n0.609020 0.593111 0.782860 N\n0.065403 0.934597 0.250000 O\n0.934597 0.065403 0.750000 O\n0.940979 0.250310 0.943913 O\n0.749690 0.059021 0.556087 O\n0.059021 0.749690 0.056087 O\n0.250310 0.940979 0.443913 O\n0.853628 0.175947 0.111300 O\n0.824053 0.146372 0.388700 O\n0.146372 0.824053 0.888700 O\n0.175947 0.853628 0.611300 O\n0.734842 0.847619 0.137451 O\n0.152381 0.265158 0.362549 O\n0.265158 0.152381 0.862549 O\n0.847619 0.734842 0.637451 O\n0.553234 0.575269 0.353136 O\n0.424731 0.446766 0.146864 O\n0.446766 0.424731 0.646864 O\n0.575269 0.553234 0.853136 O\n0.447546 0.793862 0.248688 O\n0.206138 0.552454 0.251312 O\n0.552454 0.206138 0.751312 O\n0.793862 0.447546 0.748688 O\n0.775590 0.457389 0.249091 O\n0.542611 0.224410 0.250909 O\n0.224410 0.542611 0.750909 O\n0.457389 0.775590 0.749091 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Zn",
"Hg",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Hg-N-O-Zn",
"density": 2.7856039659261604,
"density_atomic": 0.08175342490894837,
"volume": 978.5522758110596,
"volume_molar": 7.36622443244068,
"formula_full": "Zn2 Hg4 H28 C8 N12 O26",
"formula_reduced": "ZnHg2H14C4N6O13",
"formula_anonymous": "AB2C4D6E13F14",
"energy": -466.61533805,
"energy_per_atom": -5.832691725625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.42133805,
"band_gap": 3.1841,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006257,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.436000Z",
"spacegroup": 15
},
{
"id": "mp-1199786",
"created_at": "2022-09-04T14:39:58.280599Z",
"structure_string": "Zn20 P16 H48 C8 N8 O64\n1.0\n7.386462 0.000000 0.000000\n0.000000 13.626138 0.000000\n0.000000 0.000000 18.340277\nZn P H C N O\n20 16 48 8 8 64\ndirect\n0.515269 0.114357 0.293093 Zn\n0.984731 0.885643 0.793093 Zn\n0.015269 0.385643 0.706907 Zn\n0.484731 0.614357 0.206907 Zn\n0.502842 0.870885 0.277375 Zn\n0.997158 0.129115 0.777375 Zn\n0.002842 0.629115 0.722625 Zn\n0.497158 0.370885 0.222625 Zn\n0.858180 0.498326 0.417194 Zn\n0.641820 0.501674 0.917194 Zn\n0.358180 0.001674 0.582806 Zn\n0.141820 0.998326 0.082806 Zn\n0.054440 0.859515 0.303177 Zn\n0.445560 0.140485 0.803177 Zn\n0.554440 0.640485 0.696823 Zn\n0.945560 0.359515 0.196823 Zn\n0.057642 0.112382 0.312320 Zn\n0.442358 0.887618 0.812320 Zn\n0.557642 0.387618 0.687680 Zn\n0.942358 0.612382 0.187680 Zn\n0.315329 0.980812 0.406306 P\n0.184671 0.019188 0.906306 P\n0.815329 0.519188 0.593694 P\n0.684671 0.480812 0.093694 P\n0.740434 0.692862 0.328220 P\n0.759566 0.307138 0.828220 P\n0.240434 0.807138 0.671780 P\n0.259566 0.192862 0.171780 P\n0.759759 0.288763 0.345685 P\n0.740241 0.711237 0.845685 P\n0.259759 0.211237 0.654315 P\n0.240241 0.788763 0.154315 P\n0.809445 0.996101 0.206419 P\n0.690555 0.003899 0.706419 P\n0.309445 0.503899 0.793581 P\n0.190555 0.496101 0.293581 P\n0.261957 0.215119 0.467509 H\n0.238043 0.784881 0.967509 H\n0.761957 0.284881 0.532491 H\n0.738043 0.715119 0.032491 H\n0.388942 0.264886 0.402193 H\n0.111058 0.735114 0.902193 H\n0.888942 0.235114 0.597807 H\n0.611058 0.764886 0.097807 H\n0.164169 0.285631 0.405197 H\n0.335831 0.714369 0.905197 H\n0.664169 0.214369 0.594803 H\n0.835831 0.785631 0.094803 H\n0.161886 0.657095 0.411903 H\n0.338114 0.342905 0.911903 H\n0.661886 0.842905 0.588097 H\n0.838114 0.157095 0.088097 H\n0.377410 0.658092 0.389650 H\n0.122590 0.341908 0.889650 H\n0.877410 0.841908 0.610350 H\n0.622590 0.158092 0.110350 H\n0.281255 0.761200 0.418866 H\n0.218745 0.238800 0.918866 H\n0.781255 0.738800 0.581134 H\n0.718745 0.261200 0.081134 H\n0.232317 0.361190 0.533425 H\n0.267683 0.638810 0.033425 H\n0.732317 0.138810 0.466575 H\n0.767683 0.861190 0.966575 H\n0.274465 0.431603 0.452813 H\n0.225535 0.568397 0.952813 H\n0.774465 0.068397 0.547187 H\n0.725535 0.931603 0.047187 H\n0.457513 0.369483 0.497650 H\n0.042487 0.630517 0.997650 H\n0.957513 0.130517 0.502350 H\n0.542487 0.869483 0.002350 H\n0.435426 0.710217 0.524101 H\n0.064574 0.289783 0.024101 H\n0.935426 0.789783 0.475899 H\n0.564574 0.210217 0.975899 H\n0.392861 0.584710 0.504584 H\n0.107139 0.415290 0.004584 H\n0.892861 0.915290 0.495416 H\n0.607139 0.084710 0.995416 H\n0.214248 0.661114 0.538030 H\n0.285752 0.338886 0.038030 H\n0.714248 0.838886 0.461970 H\n0.785752 0.161114 0.961970 H\n0.313517 0.366355 0.483707 C\n0.186483 0.633645 0.983707 C\n0.813517 0.133645 0.516293 C\n0.686483 0.866355 0.016293 C\n0.334865 0.658513 0.503453 C\n0.165135 0.341487 0.003453 C\n0.834865 0.841487 0.496547 C\n0.665135 0.158513 0.996547 C\n0.279126 0.278211 0.437159 N\n0.220874 0.721789 0.937159 N\n0.779126 0.221789 0.562841 N\n0.720874 0.778211 0.062841 N\n0.285810 0.685205 0.427135 N\n0.214190 0.314795 0.927135 N\n0.785810 0.814795 0.572865 N\n0.714190 0.185205 0.072865 N\n0.590710 0.221986 0.357613 O\n0.909290 0.778014 0.857613 O\n0.090710 0.278014 0.642387 O\n0.409290 0.721986 0.142387 O\n0.464323 0.987514 0.343047 O\n0.035677 0.012486 0.843047 O\n0.964323 0.512486 0.656953 O\n0.535677 0.487514 0.156953 O\n0.699107 0.090731 0.219852 O\n0.800893 0.909269 0.719852 O\n0.199107 0.409269 0.780148 O\n0.300893 0.590731 0.280148 O\n0.695654 0.901301 0.208873 O\n0.804346 0.098699 0.708873 O\n0.195654 0.598699 0.791127 O\n0.304346 0.401301 0.291127 O\n0.577850 0.762735 0.338546 O\n0.922150 0.237265 0.838546 O\n0.077850 0.737265 0.661454 O\n0.422150 0.262735 0.161454 O\n0.720004 0.611565 0.385269 O\n0.779996 0.388435 0.885269 O\n0.220004 0.888435 0.614731 O\n0.279996 0.111565 0.114731 O\n0.911622 0.524064 0.520350 O\n0.588378 0.475936 0.020350 O\n0.411622 0.975936 0.479650 O\n0.088378 0.024064 0.979650 O\n0.762483 0.364728 0.407513 O\n0.737517 0.635272 0.907513 O\n0.262483 0.135272 0.592487 O\n0.237517 0.864728 0.092487 O\n0.094929 0.504871 0.367259 O\n0.405071 0.495129 0.867259 O\n0.594929 0.995129 0.632741 O\n0.905071 0.004871 0.132741 O\n0.927202 0.743592 0.333523 O\n0.572798 0.256408 0.833523 O\n0.427202 0.756408 0.666477 O\n0.072798 0.243592 0.166477 O\n0.261300 0.839367 0.231732 O\n0.238700 0.160633 0.731732 O\n0.761300 0.660633 0.768268 O\n0.738700 0.339367 0.268268 O\n0.207347 0.884796 0.390671 O\n0.292653 0.115204 0.890671 O\n0.707347 0.615204 0.609329 O\n0.792653 0.384796 0.109329 O\n0.953101 0.989038 0.271858 O\n0.546899 0.010962 0.771858 O\n0.453101 0.510962 0.728142 O\n0.046899 0.489038 0.228142 O\n0.194379 0.073375 0.400446 O\n0.305621 0.926625 0.900446 O\n0.694379 0.426625 0.599554 O\n0.805621 0.573375 0.099554 O\n0.273382 0.148000 0.251688 O\n0.226618 0.852000 0.751688 O\n0.773382 0.352000 0.748312 O\n0.726618 0.648000 0.248312 O\n0.939783 0.230987 0.345569 O\n0.560217 0.769013 0.845569 O\n0.439783 0.269013 0.654431 O\n0.060217 0.730987 0.154431 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.7744852387734813,
"density_atomic": 0.08884412335766934,
"volume": 1845.9296327317854,
"volume_molar": 6.778322000832875,
"formula_full": "Zn20 P16 H48 C8 N8 O64",
"formula_reduced": "Zn5P4H12C2(NO8)2",
"formula_anonymous": "A2B2C4D5E12F16",
"energy": -998.45388701,
"energy_per_atom": -6.088133457378049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -951.59788701,
"band_gap": 3.6811,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.161062,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.999000Z",
"spacegroup": 19
},
{
"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",
"nsites": 168,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"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,
"energy_per_atom": -5.912119017976191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -957.37199502,
"band_gap": 4.8409,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.850000Z",
"spacegroup": 2
},
{
"id": "mp-1207595",
"created_at": "2022-09-04T14:41:58.181483Z",
"structure_string": "Zn4 P8 H52 C8 N24 O32\n1.0\n10.246445 0.000000 0.000000\n0.000000 10.634364 0.000000\n0.000000 0.000000 12.619298\nZn P H C N O\n4 8 52 8 24 32\ndirect\n0.013208 0.020945 0.132776 Zn\n0.513208 0.979055 0.867224 Zn\n0.013208 0.520945 0.367224 Zn\n0.513208 0.479055 0.632776 Zn\n0.105149 0.266713 0.256040 P\n0.605149 0.733287 0.743960 P\n0.105149 0.766713 0.243960 P\n0.605149 0.233287 0.756040 P\n0.271831 0.495319 0.482855 P\n0.771831 0.504681 0.517145 P\n0.271831 0.995319 0.017145 P\n0.771831 0.004681 0.982855 P\n0.268443 0.167244 0.830882 H\n0.768443 0.832756 0.169118 H\n0.268443 0.667244 0.669118 H\n0.768443 0.332756 0.330882 H\n0.312842 0.279241 0.736910 H\n0.812842 0.720759 0.263090 H\n0.312842 0.779241 0.763090 H\n0.812842 0.220759 0.236910 H\n0.207971 0.299951 0.429844 H\n0.707971 0.700049 0.570156 H\n0.207971 0.799951 0.070156 H\n0.707971 0.200049 0.929844 H\n0.987216 0.155584 0.449152 H\n0.487216 0.844416 0.550848 H\n0.987216 0.655584 0.050848 H\n0.487216 0.344416 0.949152 H\n0.549891 0.360964 0.378244 H\n0.049891 0.639036 0.621756 H\n0.549891 0.860964 0.121756 H\n0.049891 0.139036 0.878244 H\n0.482480 0.123967 0.179995 H\n0.982480 0.876033 0.820005 H\n0.482480 0.623967 0.320005 H\n0.982480 0.376033 0.679995 H\n0.380845 0.168255 0.537127 H\n0.880845 0.831745 0.462873 H\n0.380845 0.668255 0.962873 H\n0.880845 0.331745 0.037127 H\n0.264183 0.440090 0.145907 H\n0.764183 0.559910 0.854093 H\n0.264183 0.940090 0.354093 H\n0.764183 0.059910 0.645907 H\n0.385671 0.301141 0.055093 H\n0.885671 0.698859 0.944907 H\n0.385671 0.801141 0.444907 H\n0.885671 0.198859 0.555093 H\n0.427371 0.279549 0.309939 H\n0.927371 0.720451 0.690061 H\n0.427371 0.779549 0.190061 H\n0.927371 0.220451 0.809939 H\n0.473094 0.063147 0.611176 H\n0.973094 0.936853 0.388824 H\n0.473094 0.563147 0.888824 H\n0.973094 0.436853 0.111176 H\n0.646369 0.103256 0.151258 H\n0.146369 0.896744 0.848742 H\n0.646369 0.603256 0.348742 H\n0.146369 0.396744 0.651258 H\n0.248570 0.097051 0.393075 H\n0.748570 0.902949 0.606925 H\n0.248570 0.597051 0.106925 H\n0.748570 0.402949 0.893075 H\n0.614148 0.235051 0.265742 C\n0.114148 0.764949 0.734258 C\n0.614148 0.735051 0.234258 C\n0.114148 0.264949 0.765742 C\n0.375772 0.486944 0.018615 C\n0.875772 0.513056 0.981385 C\n0.375772 0.986944 0.481385 C\n0.875772 0.013056 0.518615 C\n0.412956 0.078842 0.547852 N\n0.912956 0.921158 0.452148 N\n0.412956 0.578842 0.952148 N\n0.912956 0.421158 0.047852 N\n0.295838 0.012840 0.400589 N\n0.795838 0.987160 0.599411 N\n0.295838 0.512840 0.099411 N\n0.795838 0.487160 0.900589 N\n0.523653 0.295845 0.322669 N\n0.023653 0.704155 0.677331 N\n0.523653 0.795845 0.177331 N\n0.023653 0.204155 0.822669 N\n0.578002 0.145598 0.197130 N\n0.078002 0.854402 0.802870 N\n0.578002 0.645598 0.302870 N\n0.078002 0.354402 0.697130 N\n0.740341 0.263741 0.278763 N\n0.240341 0.736259 0.721237 N\n0.740341 0.763741 0.221237 N\n0.240341 0.236259 0.778763 N\n0.419157 0.369348 0.005542 N\n0.919157 0.630652 0.994458 N\n0.419157 0.869348 0.494458 N\n0.919157 0.130652 0.505542 N\n0.126009 0.033503 0.007993 O\n0.626009 0.966497 0.992007 O\n0.126009 0.533503 0.492007 O\n0.626009 0.466497 0.507993 O\n0.001165 0.185314 0.199982 O\n0.501165 0.814686 0.800018 O\n0.001165 0.685314 0.300018 O\n0.501165 0.314686 0.699982 O\n0.281726 0.346047 0.475725 O\n0.781726 0.653953 0.524275 O\n0.281726 0.846047 0.024275 O\n0.781726 0.153953 0.975725 O\n0.335391 0.052149 0.115984 O\n0.835391 0.947851 0.884016 O\n0.335391 0.552149 0.384016 O\n0.835391 0.447851 0.615984 O\n0.118574 0.224507 0.373414 O\n0.618574 0.775493 0.626586 O\n0.118574 0.724507 0.126586 O\n0.618574 0.275493 0.873414 O\n0.239680 0.269110 0.199777 O\n0.739680 0.730890 0.800223 O\n0.239680 0.769110 0.300223 O\n0.739680 0.230890 0.699777 O\n0.057369 0.406251 0.249867 O\n0.557369 0.593749 0.750133 O\n0.057369 0.906251 0.250133 O\n0.557369 0.093749 0.749867 O\n0.336389 0.529145 0.590137 O\n0.836389 0.470855 0.409863 O\n0.336389 0.029145 0.909863 O\n0.836389 0.970855 0.090137 O\n",
"nsites": 128,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.8187509012530028,
"density_atomic": 0.09308721532093943,
"volume": 1375.0545610231306,
"volume_molar": 6.469353218094768,
"formula_full": "Zn4 P8 H52 C8 N24 O32",
"formula_reduced": "ZnP2H13C2(N3O4)2",
"formula_anonymous": "AB2C2D6E8F13",
"energy": -801.40153592,
"energy_per_atom": -6.260949499375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -770.75353592,
"band_gap": 0.3175,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9129488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.017000Z",
"spacegroup": 33
},
{
"id": "mp-1203969",
"created_at": "2022-09-04T14:41:50.688900Z",
"structure_string": "Zn4 P12 H64 C12 N4 O48\n1.0\n16.364159 0.000000 0.000000\n0.000000 9.298589 0.000000\n0.000000 4.212524 8.894032\nZn P H C N O\n4 12 64 12 4 48\ndirect\n0.209334 0.542843 0.829734 Zn\n0.709334 0.457157 0.670266 Zn\n0.790666 0.457157 0.170266 Zn\n0.290666 0.542843 0.329734 Zn\n0.284315 0.177018 0.010291 P\n0.784315 0.822982 0.489709 P\n0.715685 0.822982 0.989709 P\n0.215685 0.177018 0.510291 P\n0.380348 0.540590 0.618537 P\n0.880348 0.459410 0.881463 P\n0.619652 0.459410 0.381463 P\n0.119652 0.540590 0.118537 P\n0.463409 0.943919 0.779891 P\n0.963409 0.056081 0.720109 P\n0.536591 0.056081 0.220109 P\n0.036591 0.943919 0.279891 P\n0.324784 0.052622 0.852728 H\n0.824784 0.947378 0.647272 H\n0.675216 0.947378 0.147272 H\n0.175216 0.052622 0.352728 H\n0.524600 0.203519 0.701174 H\n0.024600 0.796481 0.798826 H\n0.475400 0.796481 0.298826 H\n0.975400 0.203519 0.201174 H\n0.503126 0.409398 0.748860 H\n0.003126 0.590602 0.751140 H\n0.496874 0.590602 0.251140 H\n0.996874 0.409398 0.248860 H\n0.426138 0.412082 0.875896 H\n0.926138 0.587918 0.624104 H\n0.573862 0.587918 0.124104 H\n0.073862 0.412082 0.375896 H\n0.299017 0.254440 0.739028 H\n0.799017 0.745560 0.760972 H\n0.700983 0.745560 0.260972 H\n0.200983 0.254440 0.239028 H\n0.431794 0.222297 0.603252 H\n0.931794 0.777703 0.896748 H\n0.568206 0.777703 0.396748 H\n0.068206 0.222297 0.103252 H\n0.452022 0.157395 0.924057 H\n0.952022 0.842605 0.575943 H\n0.547978 0.842605 0.075943 H\n0.047978 0.157395 0.424057 H\n0.596644 0.924103 0.764878 H\n0.096644 0.075897 0.735122 H\n0.403356 0.075897 0.235122 H\n0.903356 0.924103 0.264878 H\n0.318255 0.770242 0.831399 H\n0.818255 0.229758 0.668601 H\n0.681745 0.229758 0.168601 H\n0.181745 0.770242 0.331399 H\n0.110522 0.780995 0.583761 H\n0.610522 0.219005 0.916239 H\n0.889478 0.219005 0.416239 H\n0.389478 0.780995 0.083761 H\n0.167258 0.400747 0.646673 H\n0.667258 0.599253 0.853327 H\n0.832742 0.599253 0.353327 H\n0.332742 0.400747 0.146673 H\n0.167923 0.027652 0.078830 H\n0.667923 0.972348 0.421170 H\n0.832077 0.972348 0.921170 H\n0.332077 0.027652 0.578830 H\n0.416907 0.765353 0.630353 H\n0.916907 0.234647 0.869647 H\n0.583093 0.234647 0.369647 H\n0.083093 0.765353 0.130353 H\n0.116847 0.317196 0.796199 H\n0.616847 0.682804 0.703801 H\n0.883153 0.682804 0.203801 H\n0.383153 0.317196 0.296199 H\n0.166364 0.857093 0.667246 H\n0.666364 0.142907 0.832754 H\n0.833636 0.142907 0.332754 H\n0.333636 0.857093 0.167246 H\n0.268333 0.690245 0.990522 H\n0.768333 0.309755 0.509478 H\n0.731667 0.309755 0.009478 H\n0.231667 0.690245 0.490522 H\n0.461101 0.162051 0.713453 C\n0.961101 0.837949 0.786547 C\n0.538899 0.837949 0.286547 C\n0.038899 0.162051 0.213453 C\n0.437908 0.390498 0.776448 C\n0.937908 0.609502 0.723552 C\n0.562092 0.609502 0.223552 C\n0.062092 0.390498 0.276448 C\n0.331359 0.174636 0.841337 C\n0.831359 0.825364 0.658663 C\n0.668641 0.825364 0.158663 C\n0.168641 0.174636 0.341337 C\n0.420632 0.216395 0.820907 N\n0.920632 0.783605 0.679093 N\n0.579368 0.783605 0.179093 N\n0.079368 0.216395 0.320907 N\n0.154873 0.756161 0.659314 O\n0.654873 0.243839 0.840686 O\n0.845127 0.243839 0.340686 O\n0.345127 0.756161 0.159314 O\n0.392088 0.893669 0.707904 O\n0.892088 0.106331 0.792096 O\n0.607912 0.106331 0.292096 O\n0.107912 0.893669 0.207904 O\n0.295834 0.562798 0.669364 O\n0.795834 0.437202 0.830636 O\n0.704166 0.437202 0.330636 O\n0.204166 0.562798 0.169364 O\n0.116530 0.499134 0.985317 O\n0.616530 0.500866 0.514683 O\n0.883470 0.500866 0.014683 O\n0.383470 0.499134 0.485317 O\n0.282203 0.345910 0.997651 O\n0.782203 0.654090 0.502349 O\n0.717797 0.654090 0.002349 O\n0.217797 0.345910 0.497651 O\n0.464937 0.868958 0.950548 O\n0.964937 0.131042 0.549452 O\n0.535063 0.131042 0.049452 O\n0.035063 0.868958 0.450548 O\n0.328406 0.055423 0.147347 O\n0.828406 0.944577 0.352653 O\n0.671594 0.944577 0.852653 O\n0.171594 0.055423 0.647347 O\n0.544969 0.912673 0.710902 O\n0.044969 0.087327 0.789098 O\n0.455031 0.087327 0.289098 O\n0.955031 0.912673 0.210902 O\n0.194783 0.120538 0.993591 O\n0.694783 0.879462 0.506409 O\n0.805217 0.879462 0.006409 O\n0.305217 0.120538 0.493591 O\n0.435364 0.693213 0.584208 O\n0.935364 0.306787 0.915792 O\n0.564636 0.306787 0.415792 O\n0.064636 0.693213 0.084208 O\n0.138599 0.420098 0.725940 O\n0.638599 0.579902 0.774060 O\n0.861401 0.579902 0.274060 O\n0.361401 0.420098 0.225940 O\n0.269794 0.707670 0.884786 O\n0.769794 0.292330 0.615214 O\n0.730206 0.292330 0.115214 O\n0.230206 0.707670 0.384786 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.0441046057299403,
"density_atomic": 0.10640280122417117,
"volume": 1353.3478286593079,
"volume_molar": 5.659757723212996,
"formula_full": "Zn4 P12 H64 C12 N4 O48",
"formula_reduced": "ZnP3H16C3NO12",
"formula_anonymous": "ABC3D3E12F16",
"energy": -853.73994067,
"energy_per_atom": -5.928749587986111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -819.31994067,
"band_gap": 5.0917,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030769,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.429000Z",
"spacegroup": 14
},
{
"id": "mp-707953",
"created_at": "2022-09-04T14:47:02.875379Z",
"structure_string": "Zn4 P8 H44 C8 N4 O32\n1.0\n5.635319 6.378964 0.000000\n-5.635319 6.378964 0.000000\n0.000000 2.368586 14.483784\nZn P H C N O\n4 8 44 8 4 32\ndirect\n0.226582 0.988231 0.928166 Zn\n0.988231 0.226582 0.428166 Zn\n0.478538 0.211661 0.492974 Zn\n0.211661 0.478538 0.992974 Zn\n0.970276 0.762348 0.887165 P\n0.762348 0.970276 0.387165 P\n0.704331 0.458985 0.539132 P\n0.458985 0.704331 0.039132 P\n0.343563 0.302265 0.813376 P\n0.302265 0.343563 0.313376 P\n0.165836 0.095334 0.612997 P\n0.095334 0.165836 0.112997 P\n0.803875 0.853403 0.677448 H\n0.639339 0.965600 0.624407 H\n0.853403 0.803875 0.177448 H\n0.965600 0.639339 0.124407 H\n0.620956 0.650134 0.739724 H\n0.801842 0.379095 0.929115 H\n0.457124 0.770215 0.692325 H\n0.445218 0.706742 0.814159 H\n0.899453 0.236819 0.853343 H\n0.650134 0.620956 0.239724 H\n0.379095 0.801842 0.429115 H\n0.770215 0.457124 0.192325 H\n0.686555 0.286025 0.861369 H\n0.706742 0.445218 0.314159 H\n0.236819 0.899453 0.353343 H\n0.286025 0.686555 0.361369 H\n0.281180 0.638930 0.574225 H\n0.746403 0.055808 0.698643 H\n0.638930 0.281180 0.074225 H\n0.072495 0.621355 0.597268 H\n0.189994 0.524020 0.505405 H\n0.055808 0.746403 0.198643 H\n0.621355 0.072495 0.097268 H\n0.524020 0.189994 0.005405 H\n0.930589 0.579941 0.802624 H\n0.654842 0.867836 0.825148 H\n0.500867 0.981540 0.782358 H\n0.579941 0.930589 0.302624 H\n0.867836 0.654842 0.325148 H\n0.712314 0.701916 0.471607 H\n0.981540 0.500867 0.282358 H\n0.755568 0.393696 0.680257 H\n0.701916 0.712314 0.971607 H\n0.126253 0.918357 0.736047 H\n0.393696 0.755568 0.180257 H\n0.123325 0.877363 0.508818 H\n0.770328 0.030197 0.950711 H\n0.918357 0.126253 0.236047 H\n0.503864 0.333222 0.682230 H\n0.877363 0.123325 0.008818 H\n0.030197 0.770328 0.450711 H\n0.333222 0.503864 0.182230 H\n0.134975 0.291325 0.712063 H\n0.291325 0.134975 0.212063 H\n0.703068 0.945425 0.685939 C\n0.945425 0.703068 0.185939 C\n0.523587 0.743874 0.752739 C\n0.791675 0.269171 0.899209 C\n0.743874 0.523587 0.252739 C\n0.269171 0.791675 0.399209 C\n0.172586 0.629079 0.543258 C\n0.629079 0.172586 0.043258 C\n0.592606 0.890546 0.767099 N\n0.890546 0.592606 0.267099 N\n0.772603 0.139858 0.976429 N\n0.139858 0.772603 0.476429 N\n0.799146 0.833630 0.919969 O\n0.958429 0.688946 0.791873 O\n0.833630 0.799146 0.419969 O\n0.688946 0.958429 0.291873 O\n0.404911 0.834289 0.965858 O\n0.779367 0.479910 0.631987 O\n0.627491 0.629901 0.505681 O\n0.834289 0.404911 0.465858 O\n0.479910 0.779367 0.131987 O\n0.146365 0.923627 0.667381 O\n0.629901 0.627491 0.005681 O\n0.080155 0.894746 0.856761 O\n0.923627 0.146365 0.167381 O\n0.574010 0.348560 0.568122 O\n0.894746 0.080155 0.356761 O\n0.505454 0.338900 0.749753 O\n0.356880 0.378198 0.900958 O\n0.031811 0.630331 0.958062 O\n0.348560 0.574010 0.068122 O\n0.338900 0.505454 0.249753 O\n0.378198 0.356880 0.400958 O\n0.199170 0.373207 0.763096 O\n0.630331 0.031811 0.458062 O\n0.353179 0.117477 0.832877 O\n0.343034 0.115093 0.596327 O\n0.373207 0.199170 0.263096 O\n0.117477 0.353179 0.332877 O\n0.068254 0.224154 0.669304 O\n0.115093 0.343034 0.096327 O\n0.092224 0.084848 0.522799 O\n0.224154 0.068254 0.169304 O\n0.084848 0.092224 0.022799 O\n",
"nsites": 100,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.9420877957787173,
"density_atomic": 0.0960327373635872,
"volume": 1041.3115646323029,
"volume_molar": 6.270924817231565,
"formula_full": "Zn4 P8 H44 C8 N4 O32",
"formula_reduced": "ZnP2H11C2NO8",
"formula_anonymous": "ABC2D2E8F11",
"energy": -595.17204693,
"energy_per_atom": -5.9517204693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -571.74404693,
"band_gap": 4.4996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008625,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.641000Z",
"spacegroup": 9
},
{
"id": "mp-849786",
"created_at": "2022-09-04T14:40:36.003429Z",
"structure_string": "Zn4 P8 H60 C16 N4 O32\n1.0\n13.938290 0.000000 0.000000\n0.000000 8.550762 0.000000\n0.000000 0.179727 10.272659\nZn P H C N O\n4 8 60 16 4 32\ndirect\n0.424857 0.782965 0.974501 Zn\n0.575143 0.782965 0.474501 Zn\n0.868569 0.281458 0.584681 Zn\n0.131431 0.281458 0.084681 Zn\n0.386088 0.754054 0.658632 P\n0.613912 0.754054 0.158632 P\n0.226183 0.592549 0.992024 P\n0.773817 0.592549 0.492024 P\n0.036711 0.250438 0.793176 P\n0.963289 0.250438 0.293176 P\n0.305369 0.092242 0.962443 P\n0.694631 0.092242 0.462443 P\n0.777919 0.909480 0.785449 H\n0.944043 0.906823 0.719365 H\n0.222081 0.909480 0.285449 H\n0.140119 0.885671 0.555945 H\n0.055957 0.906823 0.219365 H\n0.016287 0.885789 0.504585 H\n0.859881 0.885671 0.055945 H\n0.983713 0.885789 0.004585 H\n0.737785 0.781060 0.915376 H\n0.027188 0.775470 0.798966 H\n0.262215 0.781060 0.415376 H\n0.972812 0.775470 0.298966 H\n0.770445 0.703315 0.759327 H\n0.934971 0.698738 0.694145 H\n0.229555 0.703315 0.259327 H\n0.065029 0.698738 0.194145 H\n0.973775 0.609650 0.978273 H\n0.026225 0.609650 0.478273 H\n0.151317 0.607079 0.521443 H\n0.848683 0.607079 0.021443 H\n0.888164 0.527693 0.868490 H\n0.111836 0.527693 0.368490 H\n0.620641 0.521791 0.883867 H\n0.379359 0.521791 0.383867 H\n0.524529 0.420101 0.808352 H\n0.643686 0.408830 0.740432 H\n0.475471 0.420101 0.308352 H\n0.356314 0.408830 0.240432 H\n0.413018 0.393888 0.587383 H\n0.745046 0.375216 0.998205 H\n0.586982 0.393888 0.087383 H\n0.254954 0.375216 0.498205 H\n0.511278 0.288642 0.514059 H\n0.488722 0.288642 0.014059 H\n0.767219 0.260079 0.856081 H\n0.232781 0.260079 0.356081 H\n0.418232 0.183227 0.599240 H\n0.581768 0.183227 0.099240 H\n0.261265 0.166145 0.509642 H\n0.738735 0.166145 0.009642 H\n0.515536 0.137306 0.824796 H\n0.484464 0.137306 0.324796 H\n0.633927 0.125006 0.753568 H\n0.366073 0.125006 0.253568 H\n0.607327 0.029484 0.908100 H\n0.392673 0.029484 0.408100 H\n0.899686 0.014376 0.926345 H\n0.100314 0.014376 0.426345 H\n0.298363 0.949691 0.729503 H\n0.701637 0.949691 0.229503 H\n0.193080 0.837182 0.928237 H\n0.806920 0.837182 0.428237 H\n0.281078 0.578765 0.737137 H\n0.718922 0.578765 0.237137 H\n0.133467 0.451126 0.785556 H\n0.866533 0.451126 0.285556 H\n0.305123 0.335312 0.879309 H\n0.694877 0.335312 0.379309 H\n0.154023 0.076649 0.785837 H\n0.845977 0.076649 0.285837 H\n0.909062 0.899657 0.973544 C\n0.090938 0.899657 0.473544 C\n0.785435 0.793298 0.831028 C\n0.953693 0.790142 0.762994 C\n0.214565 0.793298 0.331028 C\n0.046307 0.790142 0.262994 C\n0.900223 0.617584 0.941294 C\n0.099777 0.617584 0.441294 C\n0.601408 0.416965 0.830055 C\n0.398592 0.416965 0.330055 C\n0.434916 0.286567 0.538975 C\n0.726135 0.268690 0.946631 C\n0.565084 0.286567 0.038975 C\n0.273865 0.268690 0.446631 C\n0.592598 0.130516 0.844231 C\n0.407402 0.130516 0.344231 C\n0.887050 0.775120 0.877122 N\n0.112950 0.775120 0.377122 N\n0.621291 0.275650 0.914667 N\n0.378709 0.275650 0.414667 N\n0.243966 0.996627 0.863915 O\n0.756034 0.996627 0.363915 O\n0.329810 0.916405 0.644808 O\n0.670190 0.916405 0.144808 O\n0.158547 0.741144 0.962836 O\n0.440204 0.743533 0.786658 O\n0.841453 0.741144 0.462836 O\n0.559796 0.743533 0.286658 O\n0.445717 0.737863 0.536102 O\n0.554283 0.737863 0.036102 O\n0.675973 0.645975 0.541685 O\n0.324027 0.645975 0.041685 O\n0.307160 0.619069 0.649865 O\n0.692840 0.619069 0.149865 O\n0.234381 0.497907 0.863413 O\n0.827230 0.498928 0.598329 O\n0.765619 0.497907 0.363413 O\n0.172770 0.498928 0.098329 O\n0.073706 0.415136 0.738608 O\n0.926294 0.415136 0.238608 O\n0.045132 0.240195 0.940691 O\n0.348502 0.241274 0.884721 O\n0.954868 0.240195 0.440691 O\n0.651498 0.241274 0.384721 O\n0.933776 0.229066 0.747692 O\n0.066224 0.229066 0.247692 O\n0.754698 0.147877 0.577997 O\n0.245302 0.147877 0.077997 O\n0.100406 0.118481 0.728240 O\n0.899594 0.118481 0.228240 O\n0.606825 0.000541 0.509125 O\n0.393175 0.000541 0.009125 O\n",
"nsites": 124,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.8039732652792284,
"density_atomic": 0.10128018790539293,
"volume": 1224.3263224968532,
"volume_molar": 5.94602052439452,
"formula_full": "Zn4 P8 H60 C16 N4 O32",
"formula_reduced": "ZnP2H15C4NO8",
"formula_anonymous": "ABC2D4E8F15",
"energy": -725.70749432,
"energy_per_atom": -5.852479792903226,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -702.27949432,
"band_gap": 4.7559000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008628,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.713000Z",
"spacegroup": 7
},
{
"id": "mp-1201966",
"created_at": "2022-09-04T14:41:27.521459Z",
"structure_string": "Zn6 P8 H40 C8 N4 O24\n1.0\n0.000000 -8.726508 0.000000\n-8.112121 -4.363254 0.000000\n-1.971249 -4.363254 -15.070465\nZn P H C N O\n6 8 40 8 4 24\ndirect\n0.127528 0.750000 0.250000 Zn\n0.872472 0.250000 0.750000 Zn\n0.729002 0.247067 0.024234 Zn\n0.000304 0.252933 0.475766 Zn\n0.270998 0.752933 0.975766 Zn\n0.999696 0.747067 0.524234 Zn\n0.895722 0.860933 0.097605 P\n0.854261 0.639067 0.402395 P\n0.104278 0.139067 0.902395 P\n0.145739 0.360933 0.597605 P\n0.509917 0.558388 0.135395 P\n0.203700 0.941612 0.364605 P\n0.490083 0.441612 0.864605 P\n0.796300 0.058388 0.635395 P\n0.814476 0.757296 0.147145 H\n0.718917 0.742704 0.352855 H\n0.185524 0.242704 0.852855 H\n0.281083 0.257296 0.647145 H\n0.606620 0.626027 0.158343 H\n0.390989 0.873973 0.341657 H\n0.393380 0.373973 0.841657 H\n0.609011 0.126027 0.658343 H\n0.339949 0.304323 0.415494 H\n0.059767 0.195677 0.084506 H\n0.660051 0.695677 0.584506 H\n0.940233 0.804323 0.915494 H\n0.385326 0.401008 0.311678 H\n0.098012 0.098992 0.188322 H\n0.614674 0.598992 0.688322 H\n0.901988 0.901008 0.811678 H\n0.624029 0.062663 0.386923 H\n0.073614 0.437337 0.113077 H\n0.375971 0.937337 0.613077 H\n0.926386 0.562663 0.886923 H\n0.484534 0.107508 0.310429 H\n0.902471 0.392492 0.189571 H\n0.515466 0.892492 0.689571 H\n0.097529 0.607508 0.810429 H\n0.663381 0.165884 0.276818 H\n0.106083 0.334116 0.223182 H\n0.336619 0.834116 0.723182 H\n0.893917 0.665884 0.776818 H\n0.630044 0.409487 0.341536 H\n0.381066 0.090513 0.158464 H\n0.369956 0.590513 0.658464 H\n0.618934 0.909487 0.841536 H\n0.436173 0.500060 0.423923 H\n0.360156 0.999940 0.076077 H\n0.563827 0.499940 0.576077 H\n0.639844 0.000060 0.923923 H\n0.605080 0.294689 0.448550 H\n0.348319 0.205311 0.051450 H\n0.394920 0.705311 0.551450 H\n0.651681 0.794689 0.948550 H\n0.562090 0.151216 0.332432 C\n0.045738 0.348784 0.167568 C\n0.437910 0.848784 0.667568 C\n0.954262 0.651216 0.832432 C\n0.534419 0.384831 0.397064 C\n0.316314 0.115169 0.102936 C\n0.465581 0.615169 0.602936 C\n0.683686 0.884831 0.897064 C\n0.441385 0.315295 0.364360 N\n0.121041 0.184705 0.135640 N\n0.558615 0.684705 0.635640 N\n0.878959 0.815295 0.864360 N\n0.027977 0.765650 0.019044 O\n0.812671 0.734350 0.480956 O\n0.972023 0.234350 0.980956 O\n0.187329 0.265650 0.519044 O\n0.743889 0.022523 0.067703 O\n0.834115 0.477477 0.432297 O\n0.256111 0.977477 0.932297 O\n0.165885 0.522523 0.567703 O\n0.989680 0.885566 0.158127 O\n0.033373 0.614434 0.341873 O\n0.010320 0.114434 0.841873 O\n0.966627 0.385566 0.658127 O\n0.640009 0.377603 0.123117 O\n0.140728 0.122397 0.376883 O\n0.359991 0.622397 0.876883 O\n0.859272 0.877603 0.623117 O\n0.442853 0.671882 0.052731 O\n0.167465 0.828118 0.447269 O\n0.557147 0.328118 0.947269 O\n0.832535 0.171882 0.552731 O\n0.359998 0.563510 0.216543 O\n0.140052 0.936490 0.283457 O\n0.640002 0.436490 0.783457 O\n0.859948 0.063510 0.716543 O\n",
"nsites": 90,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.8937238777173897,
"density_atomic": 0.08436084974508268,
"volume": 1066.8455838455566,
"volume_molar": 7.138549194558138,
"formula_full": "Zn6 P8 H40 C8 N4 O24",
"formula_reduced": "Zn3P4H20C4(NO6)2",
"formula_anonymous": "A2B3C4D4E12F20",
"energy": -516.16500621,
"energy_per_atom": -5.735166735666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -498.2330062099999,
"band_gap": 4.9205000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1705024,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.653000Z",
"spacegroup": 15
}
]
}