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=12174",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12172",
"results": [
{
"id": "mp-699466",
"created_at": "2022-09-04T14:47:41.958730Z",
"structure_string": "Zn4 P4 H28 C8 N16 O20\n1.0\n5.153989 0.000000 0.000000\n0.000000 10.732437 0.000000\n0.000000 1.449880 13.742838\nZn P H C N O\n4 4 28 8 16 20\ndirect\n0.203702 0.642114 0.999318 Zn\n0.703702 0.857886 0.000682 Zn\n0.796298 0.357886 0.000682 Zn\n0.296298 0.142114 0.999318 Zn\n0.225023 0.881500 0.125802 P\n0.725023 0.618500 0.874198 P\n0.774977 0.118500 0.874198 P\n0.274977 0.381500 0.125802 P\n0.997490 0.930539 0.446245 H\n0.497490 0.569461 0.553755 H\n0.002510 0.069461 0.553755 H\n0.502510 0.430539 0.446245 H\n0.155503 0.886188 0.340019 H\n0.655503 0.613812 0.659981 H\n0.844497 0.113812 0.659981 H\n0.344497 0.386188 0.340019 H\n0.453297 0.984543 0.269230 H\n0.953297 0.515457 0.730770 H\n0.546703 0.015457 0.730770 H\n0.046703 0.484543 0.269230 H\n0.901459 0.268298 0.348619 H\n0.401459 0.231702 0.651381 H\n0.098541 0.731702 0.651381 H\n0.598541 0.768298 0.348619 H\n0.637249 0.211709 0.425476 H\n0.137249 0.288291 0.574524 H\n0.362751 0.788291 0.574524 H\n0.862751 0.711709 0.425476 H\n0.980737 0.180736 0.209982 H\n0.480737 0.319264 0.790018 H\n0.019263 0.819264 0.790018 H\n0.519263 0.680736 0.209982 H\n0.771518 0.062918 0.172257 H\n0.271518 0.437082 0.827743 H\n0.228482 0.937082 0.827743 H\n0.728482 0.562918 0.172257 H\n0.311447 0.037497 0.398498 C\n0.811447 0.462503 0.601502 C\n0.688553 0.962503 0.601502 C\n0.188553 0.537497 0.398498 C\n0.685182 0.129004 0.302072 C\n0.185182 0.370996 0.697928 C\n0.314818 0.870996 0.697928 C\n0.814818 0.629004 0.302072 C\n0.146535 0.940842 0.397116 N\n0.646535 0.559158 0.602884 N\n0.853465 0.059158 0.602884 N\n0.353465 0.440842 0.397116 N\n0.486798 0.045804 0.320550 N\n0.986798 0.454196 0.679450 N\n0.513202 0.954196 0.679450 N\n0.013202 0.545804 0.320550 N\n0.747663 0.210215 0.364742 N\n0.247663 0.289785 0.635258 N\n0.252337 0.789785 0.635258 N\n0.752337 0.710215 0.364742 N\n0.821384 0.123535 0.221125 N\n0.321384 0.376465 0.778875 N\n0.178616 0.876465 0.778875 N\n0.678616 0.623535 0.221125 N\n0.429953 0.608323 0.892688 O\n0.929953 0.891677 0.107312 O\n0.570047 0.391677 0.107312 O\n0.070047 0.108323 0.892688 O\n0.350691 0.796921 0.049514 O\n0.850691 0.703079 0.950486 O\n0.649309 0.203079 0.950486 O\n0.149309 0.296921 0.049514 O\n0.142214 0.512435 0.106683 O\n0.642214 0.987565 0.893317 O\n0.857786 0.487565 0.893317 O\n0.357786 0.012435 0.106683 O\n0.290795 0.824763 0.229575 O\n0.790795 0.675237 0.770425 O\n0.709205 0.175237 0.770425 O\n0.209205 0.324763 0.229575 O\n0.312310 0.112985 0.461951 O\n0.812310 0.387015 0.538049 O\n0.687690 0.887015 0.538049 O\n0.187690 0.612985 0.461951 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.3022067323126247,
"density_atomic": 0.10523779132586157,
"volume": 760.1831907730324,
"volume_molar": 5.722412722776418,
"formula_full": "Zn4 P4 H28 C8 N16 O20",
"formula_reduced": "ZnPH7C2N4O5",
"formula_anonymous": "ABC2D4E5F7",
"energy": -519.1666157,
"energy_per_atom": -6.489582696249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.6506157,
"band_gap": 4.0413,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016686,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.066000Z",
"spacegroup": 14
},
{
"id": "mp-736581",
"created_at": "2022-09-04T14:39:06.819579Z",
"structure_string": "Zn16 P12 H40 C8 N4 O52\n1.0\n15.414000 0.000000 0.000000\n0.000000 5.348988 0.000000\n0.000000 4.616775 17.673588\nZn P H C N O\n16 12 40 8 4 52\ndirect\n0.902992 0.742092 0.958775 Zn\n0.597008 0.742092 0.458775 Zn\n0.097008 0.257908 0.041225 Zn\n0.402992 0.257908 0.541225 Zn\n0.757409 0.933749 0.682281 Zn\n0.742591 0.933749 0.182281 Zn\n0.242591 0.066251 0.317719 Zn\n0.257409 0.066251 0.817719 Zn\n0.599013 0.799898 0.990126 Zn\n0.900987 0.799898 0.490126 Zn\n0.400987 0.200102 0.009874 Zn\n0.099013 0.200102 0.509874 Zn\n0.729832 0.342143 0.949123 Zn\n0.770168 0.342143 0.449123 Zn\n0.270168 0.657857 0.050877 Zn\n0.229832 0.657857 0.550877 Zn\n0.741014 0.918857 0.858035 P\n0.758986 0.918857 0.358035 P\n0.258986 0.081143 0.141965 P\n0.241014 0.081143 0.641965 P\n0.113731 0.833754 0.942354 P\n0.386269 0.833754 0.442354 P\n0.886269 0.166246 0.057646 P\n0.613731 0.166246 0.557646 P\n0.910799 0.194765 0.583737 P\n0.589201 0.194765 0.083737 P\n0.089201 0.805235 0.416263 P\n0.410799 0.805235 0.916263 P\n0.529492 0.187593 0.691007 H\n0.970508 0.187593 0.191007 H\n0.470508 0.812407 0.308993 H\n0.029492 0.812407 0.808993 H\n0.589175 0.092166 0.769542 H\n0.910825 0.092166 0.269542 H\n0.410825 0.907834 0.230458 H\n0.089175 0.907834 0.730458 H\n0.478998 0.084268 0.776468 H\n0.021002 0.084268 0.276468 H\n0.521002 0.915732 0.223532 H\n0.978998 0.915732 0.723532 H\n0.721898 0.477521 0.640266 H\n0.778102 0.477521 0.140266 H\n0.278102 0.522479 0.359734 H\n0.221898 0.522479 0.859734 H\n0.766026 0.439347 0.720109 H\n0.733974 0.439347 0.220109 H\n0.233974 0.560653 0.279891 H\n0.266026 0.560653 0.779891 H\n0.589573 0.550429 0.741639 H\n0.910427 0.550429 0.241639 H\n0.410427 0.449571 0.258361 H\n0.089573 0.449571 0.758361 H\n0.516943 0.443509 0.817479 H\n0.983057 0.443509 0.317479 H\n0.483057 0.556491 0.182521 H\n0.016943 0.556491 0.682521 H\n0.426793 0.761869 0.727088 H\n0.073207 0.761869 0.227088 H\n0.573207 0.238131 0.272912 H\n0.926793 0.238131 0.772912 H\n0.472639 0.668447 0.648879 H\n0.027361 0.668447 0.148879 H\n0.527361 0.331553 0.351121 H\n0.972639 0.331553 0.851121 H\n0.398485 0.465188 0.708770 H\n0.101515 0.465188 0.208770 H\n0.601515 0.534812 0.291230 H\n0.898485 0.534812 0.791230 H\n0.526633 0.457914 0.757159 C\n0.973367 0.457914 0.257159 C\n0.473367 0.542086 0.242841 C\n0.026633 0.542086 0.742841 C\n0.452880 0.598145 0.708142 C\n0.047120 0.598145 0.208142 C\n0.547120 0.401855 0.291858 C\n0.952880 0.401855 0.791858 C\n0.531885 0.185771 0.748000 N\n0.968115 0.185771 0.248000 N\n0.468115 0.814229 0.252000 N\n0.031885 0.814229 0.752000 N\n0.839081 0.868103 0.864020 O\n0.660919 0.868103 0.364020 O\n0.160919 0.131897 0.135980 O\n0.339081 0.131897 0.635980 O\n0.022320 0.755367 0.922051 O\n0.477680 0.755367 0.422051 O\n0.977680 0.244633 0.077949 O\n0.522320 0.244633 0.577949 O\n0.117960 0.104647 0.956823 O\n0.382040 0.104647 0.456823 O\n0.882040 0.895353 0.043177 O\n0.617960 0.895353 0.543177 O\n0.147930 0.624755 0.014409 O\n0.352070 0.624755 0.514409 O\n0.852070 0.375245 0.985591 O\n0.647930 0.375245 0.485591 O\n0.704477 0.887772 0.782061 O\n0.795523 0.887772 0.282061 O\n0.295523 0.112228 0.217939 O\n0.204477 0.112228 0.717939 O\n0.876617 0.053995 0.663800 O\n0.623383 0.053995 0.163800 O\n0.123383 0.946005 0.336200 O\n0.376617 0.946005 0.836200 O\n0.173826 0.818603 0.875353 O\n0.326174 0.818603 0.375353 O\n0.826174 0.181397 0.124647 O\n0.673826 0.181397 0.624647 O\n0.003511 0.093749 0.578843 O\n0.496489 0.093749 0.078843 O\n0.996489 0.906251 0.421157 O\n0.503511 0.906251 0.921157 O\n0.852806 0.108672 0.521692 O\n0.647194 0.108672 0.021692 O\n0.147194 0.891328 0.478308 O\n0.352806 0.891328 0.978308 O\n0.904677 0.487803 0.570745 O\n0.595323 0.487803 0.070745 O\n0.095323 0.512197 0.429255 O\n0.404677 0.512197 0.929255 O\n0.694754 0.712384 0.925027 O\n0.805246 0.712384 0.425027 O\n0.305246 0.287616 0.074973 O\n0.194754 0.287616 0.574973 O\n0.716110 0.192567 0.864219 O\n0.783890 0.192567 0.364219 O\n0.283890 0.807433 0.135781 O\n0.216110 0.807433 0.635781 O\n0.755663 0.566612 0.672151 O\n0.744337 0.566612 0.172151 O\n0.244337 0.433388 0.327849 O\n0.255663 0.433388 0.827849 O\n",
"nsites": 132,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.7835223561275266,
"density_atomic": 0.09058623847774812,
"volume": 1457.1749773275428,
"volume_molar": 6.647964261678994,
"formula_full": "Zn16 P12 H40 C8 N4 O52",
"formula_reduced": "Zn4P3H10C2NO13",
"formula_anonymous": "AB2C3D4E10F13",
"energy": -796.70985267,
"energy_per_atom": -6.035680702045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -759.54185267,
"band_gap": 3.8981,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0952516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.287000Z",
"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-707294",
"created_at": "2022-09-04T14:44:24.941717Z",
"structure_string": "Zn4 P8 H60 C20 N4 O36\n1.0\n10.461894 0.000000 0.000000\n0.000000 10.659129 0.000000\n0.000000 0.000000 11.909916\nZn P H C N O\n4 8 60 20 4 36\ndirect\n0.447199 0.705627 0.377656 Zn\n0.052801 0.294373 0.877656 Zn\n0.947199 0.794373 0.622344 Zn\n0.552801 0.205627 0.122344 Zn\n0.690142 0.655837 0.542581 P\n0.809858 0.344163 0.042581 P\n0.190142 0.844163 0.457419 P\n0.309858 0.155837 0.957419 P\n0.486594 0.933580 0.201628 P\n0.013406 0.066420 0.701628 P\n0.986594 0.566420 0.798372 P\n0.513406 0.433580 0.298372 P\n0.717459 0.547792 0.382655 H\n0.782541 0.452208 0.882655 H\n0.217459 0.952208 0.617345 H\n0.282541 0.047792 0.117345 H\n0.464655 0.813928 0.045491 H\n0.035345 0.186072 0.545491 H\n0.964655 0.686072 0.954509 H\n0.535345 0.313928 0.454509 H\n0.753223 0.545661 0.693480 H\n0.746777 0.454339 0.193480 H\n0.253223 0.954339 0.306520 H\n0.246777 0.045661 0.806520 H\n0.731671 0.971438 0.688973 H\n0.768329 0.028562 0.188973 H\n0.231671 0.528562 0.311027 H\n0.268329 0.471439 0.811027 H\n0.469747 0.043763 0.485659 H\n0.030253 0.956237 0.985659 H\n0.969747 0.456237 0.514341 H\n0.530253 0.543763 0.014341 H\n0.638554 0.021071 0.493164 H\n0.861446 0.978929 0.993164 H\n0.138554 0.478929 0.506836 H\n0.361446 0.521071 0.006836 H\n0.530756 0.880444 0.626972 H\n0.969244 0.119556 0.126972 H\n0.030756 0.619556 0.373028 H\n0.469244 0.380444 0.873028 H\n0.449526 0.010656 0.691079 H\n0.050474 0.989344 0.191079 H\n0.949526 0.489344 0.308921 H\n0.550474 0.510656 0.808921 H\n0.574591 0.172140 0.790780 H\n0.925409 0.827860 0.290780 H\n0.074591 0.327860 0.209220 H\n0.425409 0.672140 0.709220 H\n0.745869 0.156920 0.796762 H\n0.754131 0.843080 0.296762 H\n0.245869 0.343080 0.203238 H\n0.254131 0.656920 0.703238 H\n0.764190 0.178921 0.591403 H\n0.735810 0.821079 0.091403 H\n0.264190 0.321079 0.408597 H\n0.235810 0.678921 0.908597 H\n0.681321 0.311153 0.647046 H\n0.818679 0.688847 0.147046 H\n0.181321 0.188847 0.352954 H\n0.318679 0.811153 0.852954 H\n0.625529 0.832476 0.812657 H\n0.874471 0.167524 0.312657 H\n0.125529 0.667524 0.187343 H\n0.374471 0.332476 0.687343 H\n0.713361 0.952417 0.883921 H\n0.786639 0.047583 0.383921 H\n0.213361 0.547583 0.116079 H\n0.286639 0.452417 0.616079 H\n0.542666 0.964873 0.872584 H\n0.957334 0.035127 0.372584 H\n0.042666 0.535127 0.127416 H\n0.457334 0.464873 0.627416 H\n0.553905 0.056076 0.538876 C\n0.946095 0.943924 0.038876 C\n0.053905 0.443924 0.461124 C\n0.446095 0.556076 0.961124 C\n0.535843 0.981004 0.645985 C\n0.964157 0.018996 0.145985 C\n0.035843 0.518996 0.354015 C\n0.464157 0.481004 0.854015 C\n0.660515 0.142442 0.744865 C\n0.839485 0.857558 0.244865 C\n0.160515 0.357558 0.255135 C\n0.339485 0.642442 0.755135 C\n0.675404 0.209702 0.633296 C\n0.824596 0.790298 0.133296 C\n0.175404 0.290298 0.366704 C\n0.324596 0.709702 0.866704 C\n0.630268 0.932806 0.831404 C\n0.869732 0.067194 0.331404 C\n0.130268 0.567194 0.168596 C\n0.369732 0.432806 0.668596 C\n0.646351 0.003399 0.724340 N\n0.853649 0.996601 0.224340 N\n0.146351 0.496601 0.275660 N\n0.353649 0.503399 0.775660 N\n0.575038 0.049060 0.208501 O\n0.924962 0.950940 0.708501 O\n0.075038 0.450940 0.791499 O\n0.424962 0.549060 0.291499 O\n0.525530 0.841579 0.293952 O\n0.974470 0.158421 0.793952 O\n0.025530 0.658421 0.706048 O\n0.474470 0.341579 0.206048 O\n0.765709 0.608928 0.435626 O\n0.734291 0.391072 0.935626 O\n0.265709 0.891072 0.564374 O\n0.234291 0.108928 0.064374 O\n0.550850 0.686172 0.514396 O\n0.949150 0.313828 0.014396 O\n0.050850 0.813828 0.485604 O\n0.449150 0.186172 0.985604 O\n0.763415 0.766261 0.592141 O\n0.736585 0.233739 0.092141 O\n0.263415 0.733739 0.407859 O\n0.236585 0.266261 0.907859 O\n0.342461 0.963575 0.203214 O\n0.157539 0.036425 0.703214 O\n0.842461 0.536425 0.796786 O\n0.657539 0.463575 0.296786 O\n0.521504 0.876899 0.079872 O\n0.978496 0.123101 0.579872 O\n0.021504 0.623101 0.920128 O\n0.478496 0.376899 0.420128 O\n0.684999 0.544125 0.630952 O\n0.815001 0.455875 0.130952 O\n0.184999 0.955875 0.369048 O\n0.315001 0.044125 0.869048 O\n0.566991 0.188196 0.560973 O\n0.933009 0.811804 0.060973 O\n0.066991 0.311804 0.439027 O\n0.433009 0.688196 0.939027 O\n",
"nsites": 132,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.8030604033306499,
"density_atomic": 0.09938782786218726,
"volume": 1328.1304445352532,
"volume_molar": 6.059233700479294,
"formula_full": "Zn4 P8 H60 C20 N4 O36",
"formula_reduced": "ZnP2H15C5NO9",
"formula_anonymous": "ABC2D5E9F15",
"energy": -790.58060477,
"energy_per_atom": -5.989247005833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -764.40460477,
"band_gap": 4.7839,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001826,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.706000Z",
"spacegroup": 19
},
{
"id": "mp-1200588",
"created_at": "2022-09-04T14:46:38.857017Z",
"structure_string": "Zn6 P8 H48 C12 N4 O24\n1.0\n0.000000 -8.698815 0.000000\n-8.332334 -4.349408 0.000000\n-1.016205 -4.349408 -15.855303\nZn P H C N O\n6 8 48 12 4 24\ndirect\n0.658146 0.750000 0.250000 Zn\n0.341854 0.250000 0.750000 Zn\n0.486934 0.748045 0.520744 Zn\n0.755723 0.751955 0.979256 Zn\n0.513066 0.251955 0.479256 Zn\n0.244277 0.248045 0.020744 Zn\n0.413172 0.607383 0.378070 P\n0.398625 0.892617 0.121930 P\n0.586828 0.392617 0.621930 P\n0.601375 0.107383 0.878070 P\n0.736303 0.900122 0.395323 P\n0.031749 0.599878 0.104677 P\n0.263697 0.099878 0.604677 P\n0.968251 0.400122 0.895323 P\n0.923867 0.824729 0.374021 H\n0.122618 0.675271 0.125979 H\n0.076133 0.175271 0.625979 H\n0.877382 0.324729 0.874021 H\n0.272375 0.690303 0.334720 H\n0.297398 0.809697 0.165280 H\n0.727625 0.309697 0.665280 H\n0.702602 0.190303 0.834720 H\n0.787826 0.765204 0.567966 H\n0.120996 0.734796 0.932034 H\n0.212174 0.234796 0.432034 H\n0.879004 0.265204 0.067966 H\n0.816165 0.718724 0.748930 H\n0.283820 0.781276 0.751070 H\n0.183835 0.281276 0.251070 H\n0.716180 0.218724 0.248930 H\n0.627636 0.863679 0.707038 H\n0.198353 0.636321 0.792962 H\n0.372364 0.136321 0.292962 H\n0.801647 0.363679 0.207038 H\n0.695028 0.652688 0.703696 H\n0.051412 0.847312 0.796304 H\n0.304972 0.347312 0.296304 H\n0.948588 0.152688 0.203696 H\n0.104058 0.560761 0.642771 H\n0.307589 0.939239 0.857229 H\n0.895942 0.439239 0.357229 H\n0.692411 0.060761 0.142771 H\n0.964095 0.488372 0.618690 H\n0.071157 0.011628 0.881310 H\n0.035905 0.511628 0.381310 H\n0.928843 0.988372 0.118690 H\n0.083843 0.573822 0.536170 H\n0.193834 0.926178 0.963830 H\n0.916157 0.426178 0.463830 H\n0.806166 0.073822 0.036170 H\n0.008508 0.863131 0.541461 H\n0.413100 0.636869 0.958539 H\n0.991492 0.136869 0.458539 H\n0.586900 0.363131 0.041461 H\n0.806418 0.987452 0.609583 H\n0.403453 0.512548 0.890417 H\n0.193582 0.012548 0.390417 H\n0.596547 0.487452 0.109583 H\n0.996718 0.847175 0.652051 H\n0.495943 0.652825 0.847949 H\n0.003282 0.152825 0.347949 H\n0.504057 0.347175 0.152051 H\n0.740955 0.744672 0.699944 C\n0.185571 0.755328 0.800056 C\n0.259045 0.255328 0.300056 C\n0.814429 0.244672 0.199944 C\n0.013710 0.579708 0.602289 C\n0.195706 0.920292 0.897711 C\n0.986290 0.420292 0.397711 C\n0.804294 0.079708 0.102289 C\n0.921369 0.869438 0.603716 C\n0.394523 0.630562 0.896284 C\n0.078631 0.130562 0.396284 C\n0.605477 0.369438 0.103716 C\n0.859511 0.741669 0.615232 N\n0.216411 0.758331 0.884768 N\n0.140489 0.258331 0.384768 N\n0.783589 0.241669 0.115232 N\n0.693748 0.800376 0.476560 O\n0.970684 0.699624 0.023440 O\n0.306252 0.199624 0.523440 O\n0.029316 0.300376 0.976560 O\n0.666858 0.890534 0.321175 O\n0.878567 0.609466 0.178825 O\n0.333142 0.109466 0.678825 O\n0.121433 0.390534 0.821175 O\n0.360476 0.718228 0.449292 O\n0.527995 0.781772 0.050708 O\n0.639524 0.281772 0.550708 O\n0.472005 0.218228 0.949292 O\n0.587787 0.587096 0.316134 O\n0.491017 0.912904 0.183866 O\n0.412213 0.412904 0.683866 O\n0.508983 0.087096 0.816134 O\n0.592113 0.554648 0.593084 O\n0.739845 0.945352 0.906916 O\n0.407887 0.445352 0.406916 O\n0.260155 0.054648 0.093084 O\n0.314226 0.926223 0.590912 O\n0.831360 0.573777 0.909088 O\n0.685774 0.073777 0.409088 O\n0.168640 0.426223 0.090912 O\n",
"nsites": 102,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.8390619430315667,
"density_atomic": 0.08875623285768938,
"volume": 1149.2150659835406,
"volume_molar": 6.785034206730952,
"formula_full": "Zn6 P8 H48 C12 N4 O24",
"formula_reduced": "Zn3P4H24C6(NO6)2",
"formula_anonymous": "A2B3C4D6E12F24",
"energy": -578.85165678,
"energy_per_atom": -5.675016242941176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.36365678,
"band_gap": 4.9593,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2100927,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.544000Z",
"spacegroup": 15
},
{
"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-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-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-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
},
{
"id": "mp-766269",
"created_at": "2022-09-04T14:43:18.027242Z",
"structure_string": "Zn4 P4 H20 C8 N16 O12\n1.0\n5.366010 7.384900 0.000000\n-5.366010 7.384900 0.000000\n0.000000 4.399044 9.580910\nZn P H C N O\n4 4 20 8 16 12\ndirect\n0.442640 0.721622 0.044565 Zn\n0.278378 0.557360 0.455435 Zn\n0.721622 0.442640 0.544565 Zn\n0.557360 0.278378 0.955435 Zn\n0.609021 0.666953 0.278752 P\n0.666953 0.609021 0.778752 P\n0.333047 0.390979 0.221248 P\n0.390979 0.333047 0.721248 P\n0.915129 0.857494 0.095206 H\n0.660192 0.807658 0.252072 H\n0.857494 0.915129 0.595206 H\n0.295530 0.912102 0.396600 H\n0.874328 0.385982 0.205797 H\n0.807658 0.660192 0.752072 H\n0.799009 0.428974 0.062749 H\n0.912102 0.295530 0.896600 H\n0.385982 0.874328 0.705797 H\n0.571026 0.200991 0.437251 H\n0.428974 0.799009 0.562749 H\n0.614018 0.125672 0.294203 H\n0.087898 0.704470 0.103400 H\n0.200991 0.571026 0.937251 H\n0.192342 0.339808 0.247928 H\n0.125672 0.614018 0.794203 H\n0.704470 0.087898 0.603400 H\n0.142506 0.084871 0.404794 H\n0.339808 0.192342 0.747928 H\n0.084871 0.142506 0.904794 H\n0.962795 0.795054 0.397318 C\n0.795054 0.962795 0.897318 C\n0.993821 0.245148 0.068818 C\n0.754852 0.006179 0.431182 C\n0.245148 0.993821 0.568818 C\n0.006179 0.754852 0.931182 C\n0.204946 0.037205 0.102682 C\n0.037205 0.204946 0.602682 C\n0.846620 0.900732 0.355695 N\n0.900732 0.846620 0.855695 N\n0.224007 0.996343 0.448110 N\n0.881243 0.360835 0.116658 N\n0.304906 0.927613 0.070825 N\n0.996343 0.224007 0.948110 N\n0.072387 0.695094 0.429175 N\n0.360835 0.881243 0.616658 N\n0.639165 0.118757 0.383342 N\n0.927613 0.304906 0.570825 N\n0.003657 0.775993 0.051890 N\n0.695094 0.072387 0.929175 N\n0.118757 0.639165 0.883342 N\n0.775993 0.003657 0.551890 N\n0.099268 0.153380 0.144305 N\n0.153380 0.099268 0.644305 N\n0.730473 0.528561 0.345337 O\n0.439073 0.695017 0.377651 O\n0.614783 0.648103 0.137546 O\n0.528561 0.730473 0.845337 O\n0.695017 0.439073 0.877651 O\n0.648103 0.614783 0.637546 O\n0.351897 0.385217 0.362454 O\n0.304983 0.560927 0.122349 O\n0.471439 0.269527 0.154663 O\n0.385217 0.351897 0.862454 O\n0.560927 0.304983 0.622349 O\n0.269527 0.471439 0.654663 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.0072432119539774,
"density_atomic": 0.0842843848059433,
"volume": 759.3340112448332,
"volume_molar": 7.14502546808095,
"formula_full": "Zn4 P4 H20 C8 N16 O12",
"formula_reduced": "ZnPH5C2N4O3",
"formula_anonymous": "ABC2D3E4F5",
"energy": -422.24068099,
"energy_per_atom": -6.59751064046875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.64068099,
"band_gap": 4.5292,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090822,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.529000Z",
"spacegroup": 15
},
{
"id": "mp-1207539",
"created_at": "2022-09-04T14:43:12.467458Z",
"structure_string": "Zn4 P6 H20 C2 N6 O24\n1.0\n5.242386 0.000000 -0.015841\n0.000000 7.935015 0.000000\n-0.015886 0.000000 16.679837\nZn P H C N O\n4 6 20 2 6 24\ndirect\n0.303800 0.002757 0.079124 Zn\n0.696200 0.502757 0.920876 Zn\n0.299141 0.224899 0.414534 Zn\n0.700859 0.724899 0.585466 Zn\n0.204709 0.601311 0.499249 P\n0.795291 0.101311 0.500751 P\n0.046174 0.121758 0.246426 P\n0.953826 0.621758 0.753574 P\n0.196274 0.618953 0.010797 P\n0.803725 0.118953 0.989203 P\n0.144349 0.031997 0.830445 H\n0.855651 0.531997 0.169555 H\n0.782493 0.034399 0.338560 H\n0.217507 0.534399 0.661440 H\n0.180657 0.345036 0.041130 H\n0.819343 0.845036 0.958870 H\n0.317835 0.768320 0.230197 H\n0.682165 0.268320 0.769803 H\n0.898215 0.464969 0.306844 H\n0.101785 0.964969 0.693156 H\n0.597451 0.650077 0.136897 H\n0.402549 0.150077 0.863103 H\n0.333848 0.707554 0.329246 H\n0.666152 0.207554 0.670754 H\n0.174260 0.875894 0.461584 H\n0.825740 0.375894 0.538416 H\n0.773024 0.180851 0.148978 H\n0.226976 0.680851 0.851022 H\n0.332748 0.035642 0.626687 H\n0.667252 0.535642 0.373313 H\n0.383860 0.112595 0.742366 C\n0.616140 0.612595 0.257634 C\n0.392149 0.687946 0.271696 N\n0.607851 0.187946 0.728304 N\n0.253951 0.041025 0.682234 N\n0.746049 0.541025 0.317766 N\n0.288593 0.112153 0.816921 N\n0.711407 0.612153 0.183079 N\n0.314179 0.460085 0.448283 O\n0.685821 0.960085 0.551717 O\n0.223983 0.456678 0.065961 O\n0.776017 0.956678 0.934039 O\n0.646995 0.130968 0.421318 O\n0.353005 0.630968 0.578682 O\n0.081233 0.072334 0.480667 O\n0.918767 0.572334 0.519333 O\n0.223265 0.019757 0.193068 O\n0.776735 0.519757 0.806932 O\n0.654180 0.091122 0.068141 O\n0.345820 0.591122 0.931859 O\n0.304860 0.759118 0.063521 O\n0.695140 0.259118 0.936479 O\n0.235285 0.762148 0.442776 O\n0.764715 0.262148 0.557224 O\n0.118466 0.485605 0.707103 O\n0.881534 0.985605 0.292897 O\n0.088823 0.149903 0.010602 O\n0.911177 0.649903 0.989398 O\n0.173888 0.243695 0.304658 O\n0.826112 0.743695 0.695342 O\n0.861066 0.238251 0.195355 O\n0.138934 0.738251 0.804645 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.296731944632172,
"density_atomic": 0.08935613793813092,
"volume": 693.8527271951707,
"volume_molar": 6.739481919159997,
"formula_full": "Zn4 P6 H20 C2 N6 O24",
"formula_reduced": "Zn2P3H10C(NO4)3",
"formula_anonymous": "AB2C3D3E10F12",
"energy": -393.14953996,
"energy_per_atom": -6.341121612258065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.49553996,
"band_gap": 4.3833,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.950000Z",
"spacegroup": 4
},
{
"id": "mp-1196440",
"created_at": "2022-09-04T14:41:20.142106Z",
"structure_string": "Zn4 Si16 H140 C52 Cl4 O4\n1.0\n-9.793321 0.000000 2.649780\n-0.072414 0.000000 -13.365889\n0.000000 -21.645581 0.000000\nZn Si H C Cl O\n4 16 140 52 4 4\ndirect\n0.423100 0.423090 0.562164 Zn\n0.923100 0.923090 0.937836 Zn\n0.576900 0.576910 0.437836 Zn\n0.076900 0.076910 0.062164 Zn\n0.389741 0.268896 0.622705 Si\n0.889741 0.768896 0.877295 Si\n0.610259 0.731104 0.377295 Si\n0.110259 0.231104 0.122705 Si\n0.609685 0.245750 0.640519 Si\n0.109685 0.745750 0.859481 Si\n0.390315 0.754250 0.359481 Si\n0.890315 0.254250 0.140519 Si\n0.288575 0.280875 0.720143 Si\n0.788575 0.780875 0.779857 Si\n0.711425 0.719125 0.279857 Si\n0.211425 0.219125 0.220143 Si\n0.257300 0.129389 0.564664 Si\n0.757300 0.629389 0.935336 Si\n0.742700 0.870611 0.435336 Si\n0.242700 0.370611 0.064664 Si\n0.561270 0.051362 0.638917 H\n0.061270 0.551362 0.861083 H\n0.438730 0.948638 0.361083 H\n0.938730 0.448638 0.138917 H\n0.562333 0.097000 0.716197 H\n0.062333 0.597000 0.783803 H\n0.437667 0.903000 0.283803 H\n0.937667 0.403000 0.216197 H\n0.718543 0.110537 0.675523 H\n0.218543 0.610537 0.824477 H\n0.281457 0.889463 0.324477 H\n0.781457 0.389463 0.175523 H\n0.670111 0.208903 0.531394 H\n0.170111 0.708903 0.968606 H\n0.329888 0.791097 0.468606 H\n0.829889 0.291097 0.031394 H\n0.816571 0.254777 0.578770 H\n0.316571 0.754777 0.921230 H\n0.183429 0.745223 0.421230 H\n0.683429 0.245223 0.078770 H\n0.727644 0.343422 0.548736 H\n0.227644 0.843422 0.951264 H\n0.272356 0.656578 0.451264 H\n0.772356 0.156578 0.048736 H\n0.657520 0.336576 0.743578 H\n0.157520 0.836576 0.756422 H\n0.342480 0.663424 0.256422 H\n0.842480 0.163424 0.243578 H\n0.719209 0.423032 0.681377 H\n0.219209 0.923032 0.818623 H\n0.280791 0.576968 0.318623 H\n0.780791 0.076968 0.181377 H\n0.809154 0.330731 0.704118 H\n0.309154 0.830731 0.795882 H\n0.190846 0.669269 0.295882 H\n0.690846 0.169269 0.204118 H\n0.427775 0.190734 0.785814 H\n0.927775 0.690734 0.714186 H\n0.572225 0.809266 0.214186 H\n0.072225 0.309266 0.285814 H\n0.272274 0.102829 0.763098 H\n0.772274 0.602829 0.736902 H\n0.727726 0.897171 0.236902 H\n0.227726 0.397171 0.263098 H\n0.272222 0.195256 0.822143 H\n0.772222 0.695256 0.677857 H\n0.727778 0.804744 0.177857 H\n0.227778 0.304744 0.322143 H\n0.469713 0.430978 0.762131 H\n0.969713 0.930978 0.737869 H\n0.530287 0.569022 0.237869 H\n0.030287 0.069022 0.262131 H\n0.311274 0.413316 0.801634 H\n0.811274 0.913316 0.698366 H\n0.688726 0.586684 0.198366 H\n0.188726 0.086684 0.301634 H\n0.334373 0.473515 0.727494 H\n0.834373 0.973515 0.772506 H\n0.665627 0.526485 0.272506 H\n0.165627 0.026485 0.227494 H\n0.043995 0.184652 0.698694 H\n0.543995 0.684652 0.801306 H\n0.956005 0.815348 0.301306 H\n0.456005 0.315348 0.198694 H\n0.068591 0.320438 0.688354 H\n0.568591 0.820438 0.811646 H\n0.931409 0.679562 0.311646 H\n0.431409 0.179562 0.188354 H\n0.061650 0.267576 0.764171 H\n0.561650 0.767576 0.735829 H\n0.938350 0.732424 0.235829 H\n0.438350 0.232424 0.264171 H\n0.026843 0.163802 0.581847 H\n0.526843 0.663802 0.918153 H\n0.973157 0.836198 0.418153 H\n0.473157 0.336198 0.081847 H\n0.031861 0.089386 0.514049 H\n0.531861 0.589386 0.985951 H\n0.968139 0.910614 0.485951 H\n0.468139 0.410614 0.014049 H\n0.105487 0.225140 0.513099 H\n0.605487 0.725140 0.986901 H\n0.894513 0.774860 0.486901 H\n0.394513 0.274860 0.013099 H\n0.161503 0.000914 0.649536 H\n0.661503 0.500914 0.850464 H\n0.838497 0.999086 0.350464 H\n0.338497 0.499086 0.149536 H\n0.310963 0.976622 0.616575 H\n0.810963 0.476622 0.883425 H\n0.689037 0.023378 0.383425 H\n0.189037 0.523378 0.116575 H\n0.153898 0.941701 0.575510 H\n0.653898 0.441701 0.924490 H\n0.846102 0.058299 0.424490 H\n0.346102 0.558299 0.075510 H\n0.366430 0.178845 0.460971 H\n0.866430 0.678845 0.039029 H\n0.633570 0.821155 0.539029 H\n0.133570 0.321155 0.960971 H\n0.274250 0.046269 0.464570 H\n0.774250 0.546269 0.035430 H\n0.725750 0.953731 0.535430 H\n0.225750 0.453731 0.964570 H\n0.439319 0.086682 0.498433 H\n0.939319 0.586682 0.001567 H\n0.560681 0.913318 0.501567 H\n0.060681 0.413318 0.998433 H\n0.097425 0.419629 0.591716 H\n0.597425 0.919629 0.908284 H\n0.902575 0.580371 0.408284 H\n0.402575 0.080371 0.091716 H\n0.128941 0.497910 0.524013 H\n0.628941 0.997910 0.975987 H\n0.871059 0.502090 0.475987 H\n0.371059 0.002090 0.024013 H\n0.010772 0.543124 0.645748 H\n0.510772 0.043124 0.854252 H\n0.989228 0.456876 0.354252 H\n0.489228 0.956876 0.145748 H\n0.002712 0.601770 0.573379 H\n0.502712 0.101770 0.926621 H\n0.997288 0.398230 0.426621 H\n0.497288 0.898230 0.073379 H\n0.182347 0.689112 0.674048 H\n0.682347 0.189112 0.825952 H\n0.817653 0.310888 0.325952 H\n0.317653 0.810888 0.174048 H\n0.192640 0.738996 0.598187 H\n0.692640 0.238996 0.901813 H\n0.807360 0.261004 0.401813 H\n0.307360 0.761004 0.098187 H\n0.390744 0.682939 0.580240 H\n0.890744 0.182939 0.919760 H\n0.609256 0.317061 0.419760 H\n0.109256 0.817061 0.080240 H\n0.381457 0.632955 0.656818 H\n0.881457 0.132955 0.843182 H\n0.618543 0.367045 0.343182 H\n0.118543 0.867045 0.156818 H\n0.611448 0.113405 0.670787 C\n0.111448 0.613405 0.829213 C\n0.388552 0.886595 0.329213 C\n0.888552 0.386595 0.170787 C\n0.714989 0.265157 0.567429 C\n0.214989 0.765157 0.932571 C\n0.285011 0.734843 0.432571 C\n0.785011 0.234843 0.067429 C\n0.706943 0.343523 0.698045 C\n0.206943 0.843523 0.801955 C\n0.293057 0.656477 0.301955 C\n0.793057 0.156477 0.198045 C\n0.318826 0.182717 0.777703 C\n0.818826 0.682717 0.722297 C\n0.681174 0.817283 0.222297 C\n0.181174 0.317283 0.277703 C\n0.358762 0.412590 0.755864 C\n0.858762 0.912590 0.744136 C\n0.641238 0.587410 0.244136 C\n0.141237 0.087410 0.255864 C\n0.097387 0.261064 0.716479 C\n0.597387 0.761064 0.783521 C\n0.902613 0.738936 0.283521 C\n0.402613 0.238936 0.216479 C\n0.089404 0.155222 0.541777 C\n0.589404 0.655222 0.958223 C\n0.910596 0.844778 0.458223 C\n0.410596 0.344778 0.041777 C\n0.217602 0.000559 0.606195 C\n0.717602 0.500559 0.893805 C\n0.782398 0.999441 0.393805 C\n0.282398 0.499441 0.106195 C\n0.344246 0.109404 0.490195 C\n0.844246 0.609403 0.009805 C\n0.655754 0.890597 0.509805 C\n0.155754 0.390597 0.990195 C\n0.138698 0.499123 0.574848 C\n0.638698 0.999123 0.925152 C\n0.861302 0.500877 0.425152 C\n0.361302 0.000877 0.074848 C\n0.072325 0.577375 0.605473 C\n0.572325 0.077375 0.894527 C\n0.927675 0.422625 0.394527 C\n0.427675 0.922625 0.105473 C\n0.191521 0.669228 0.625151 C\n0.691521 0.169228 0.874849 C\n0.808479 0.330772 0.374849 C\n0.308479 0.830772 0.125151 C\n0.322591 0.634176 0.614323 C\n0.822591 0.134176 0.885677 C\n0.677409 0.365824 0.385677 C\n0.177409 0.865824 0.114323 C\n0.622206 0.564389 0.547618 Cl\n0.122206 0.064389 0.952382 Cl\n0.377794 0.435611 0.452382 Cl\n0.877794 0.935611 0.047618 Cl\n0.281948 0.528149 0.591588 O\n0.781948 0.028149 0.908412 O\n0.718052 0.471851 0.408412 O\n0.218052 0.971851 0.091588 O\n",
"nsites": 220,
"nelements": 6,
"elements": [
"Zn",
"Si",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Si-Zn",
"density": 0.9846143639488173,
"density_atomic": 0.07753350676374027,
"volume": 2837.482904912104,
"volume_molar": 7.767146117033813,
"formula_full": "Zn4 Si16 H140 C52 Cl4 O4",
"formula_reduced": "ZnSi4H35C13ClO",
"formula_anonymous": "ABCD4E13F35",
"energy": -1126.99329558,
"energy_per_atom": -5.122696798090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.24529558,
"band_gap": 3.7664,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0076411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.344000Z",
"spacegroup": 14
}
]
}