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{
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"elements": [
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"H",
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],
"chemical_system": "C-H-In-O-Si",
"density": 1.0925210048467735,
"density_atomic": 0.08779114396484557,
"volume": 2824.886301735711,
"volume_molar": 6.859622153245276,
"formula_full": "In4 Si16 H164 C60 O4",
"formula_reduced": "InSi4H41C15O",
"formula_anonymous": "ABC4D15E41",
"energy": -1283.16206699,
"energy_per_atom": -5.174040592701613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1280.41406699,
"band_gap": 3.5755,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0149479,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.536000Z",
"spacegroup": 14
},
{
"id": "mp-24013",
"created_at": "2022-09-04T14:41:36.440106Z",
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{
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"elements": [
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"energy": -1222.29265083,
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"energy_uncorrected": -1203.52065083,
"band_gap": 1.8068,
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"total_magnetization": 0.0357416,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.406000Z",
"spacegroup": 33
},
{
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"created_at": "2022-09-04T14:42:42.122641Z",
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"nelements": 4,
"elements": [
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"H",
"C",
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],
"chemical_system": "C-H-N-Si",
"density": 0.8821066430064709,
"density_atomic": 0.0883202368862193,
"volume": 2853.2532167530885,
"volume_molar": 6.818528767940432,
"formula_full": "Si20 H168 C56 N8",
"formula_reduced": "Si5H42(C7N)2",
"formula_anonymous": "A2B5C14D42",
"energy": -1328.75858965,
"energy_per_atom": -5.272851546230159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1325.87058965,
"band_gap": 4.0648,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.968000Z",
"spacegroup": 60
},
{
"id": "mp-1202468",
"created_at": "2022-09-04T14:42:23.678909Z",
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0.839507 B\n0.671097 0.461463 0.770308 B\n0.828903 0.961463 0.270308 B\n0.328903 0.538537 0.229692 B\n0.171097 0.038537 0.729692 B\n0.973048 0.589951 0.800052 P\n0.526952 0.089951 0.300052 P\n0.026952 0.410049 0.199948 P\n0.473048 0.910049 0.699948 P\n0.976029 0.338959 0.660919 P\n0.523971 0.838959 0.160919 P\n0.023971 0.661041 0.339081 P\n0.476029 0.161041 0.839081 P\n0.607461 0.479747 0.513762 H\n0.892539 0.979747 0.013762 H\n0.392539 0.520253 0.486238 H\n0.107461 0.020253 0.986238 H\n0.770900 0.348743 0.515559 H\n0.729100 0.848743 0.015559 H\n0.229100 0.651257 0.484441 H\n0.270900 0.151257 0.984441 H\n0.768806 0.602494 0.646100 H\n0.731194 0.102494 0.146100 H\n0.231194 0.397506 0.353900 H\n0.268806 0.897506 0.853900 H\n0.453179 0.582752 0.667598 H\n0.046821 0.082752 0.167598 H\n0.546821 0.417248 0.332402 H\n0.953179 0.917248 0.832402 H\n0.455698 0.361025 0.554079 H\n0.044302 0.861025 0.054079 H\n0.544302 0.638975 0.445921 H\n0.955698 0.138975 0.945921 H\n0.642999 0.630665 0.820719 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H\n0.918786 0.238281 0.510763 H\n0.581214 0.738281 0.010763 H\n0.081214 0.761719 0.489237 H\n0.418786 0.261719 0.989237 H\n0.101557 0.150169 0.542376 H\n0.398443 0.650169 0.042376 H\n0.898443 0.849831 0.457624 H\n0.601557 0.349831 0.957624 H\n0.961300 0.084781 0.492147 H\n0.538700 0.584781 0.992147 H\n0.038700 0.915219 0.507853 H\n0.461300 0.415219 0.007853 H\n0.989208 0.126298 0.606854 H\n0.510792 0.626298 0.106854 H\n0.010792 0.873702 0.393146 H\n0.489208 0.373702 0.893146 H\n0.090328 0.256605 0.723767 H\n0.409672 0.756605 0.223767 H\n0.909672 0.743395 0.276233 H\n0.590328 0.243395 0.776233 H\n0.064922 0.372306 0.802467 H\n0.435078 0.872306 0.302467 H\n0.935078 0.627694 0.197533 H\n0.564922 0.127694 0.697533 H\n0.827088 0.338040 0.814282 H\n0.672912 0.838040 0.314282 H\n0.172912 0.661960 0.185718 H\n0.327088 0.161960 0.685718 H\n0.931919 0.267389 0.839085 H\n0.568081 0.767389 0.339085 H\n0.068081 0.732611 0.160915 H\n0.431919 0.232611 0.660915 H\n0.852752 0.222070 0.735405 H\n0.647248 0.722070 0.235405 H\n0.147248 0.777930 0.264595 H\n0.352752 0.277930 0.764595 H\n0.832427 0.465568 0.703791 Rh\n0.667573 0.965568 0.203791 Rh\n0.167573 0.534432 0.296209 Rh\n0.332427 0.034432 0.796209 Rh\n0.621964 0.475486 0.574514 C\n0.878036 0.975486 0.074514 C\n0.378036 0.524514 0.425486 C\n0.121964 0.024514 0.925486 C\n0.966338 0.690471 0.781690 C\n0.533662 0.190471 0.281690 C\n0.033662 0.309529 0.218310 C\n0.466338 0.809529 0.718310 C\n0.034906 0.677480 0.697502 C\n0.465094 0.177480 0.197502 C\n0.965094 0.322520 0.302498 C\n0.534906 0.822520 0.802498 C\n0.150423 0.575775 0.808507 C\n0.349577 0.075775 0.308507 C\n0.849577 0.424225 0.191493 C\n0.650423 0.924225 0.691493 C\n0.227167 0.660119 0.873266 C\n0.272833 0.160119 0.373266 C\n0.772833 0.339881 0.126734 C\n0.727167 0.839881 0.626734 C\n0.918152 0.638794 0.915886 C\n0.581848 0.138794 0.415886 C\n0.081848 0.361206 0.084114 C\n0.418152 0.861206 0.584114 C\n0.938216 0.576508 0.957637 C\n0.561784 0.076508 0.457637 C\n0.061784 0.423492 0.042363 C\n0.438216 0.923492 0.542363 C\n0.136326 0.351023 0.619944 C\n0.363674 0.851023 0.119944 C\n0.863674 0.648977 0.380056 C\n0.636326 0.148977 0.880056 C\n0.127789 0.387751 0.553592 C\n0.372211 0.887751 0.053592 C\n0.872211 0.612249 0.446408 C\n0.627789 0.112249 0.946408 C\n0.919398 0.228796 0.569979 C\n0.580602 0.728796 0.069979 C\n0.080602 0.771204 0.430021 C\n0.419398 0.271204 0.930021 C\n0.997604 0.143538 0.552768 C\n0.502396 0.643538 0.052768 C\n0.002396 0.856462 0.447232 C\n0.497604 0.356462 0.947232 C\n0.017058 0.311393 0.750089 C\n0.482942 0.811393 0.250089 C\n0.982942 0.688607 0.249911 C\n0.517058 0.188607 0.749911 C\n0.900252 0.283469 0.786918 C\n0.599748 0.783469 0.286918 C\n0.099748 0.716531 0.213082 C\n0.400252 0.216531 0.713082 C\n",
"nsites": 252,
"nelements": 5,
"elements": [
"B",
"P",
"H",
"Rh",
"C"
],
"chemical_system": "B-C-H-P-Rh",
"density": 1.1483339593405426,
"density_atomic": 0.0975116322124056,
"volume": 2584.3070645261964,
"volume_molar": 6.1758178212853805,
"formula_full": "B32 P8 H156 Rh4 C52",
"formula_reduced": "B8P2H39RhC13",
"formula_anonymous": "AB2C8D13E39",
"energy": -1336.83883137,
"energy_per_atom": -5.3049159975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1336.83883137,
"band_gap": 2.2831,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.98e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.317000Z",
"spacegroup": 14
},
{
"id": "mp-1205290",
"created_at": "2022-09-04T14:46:59.423611Z",
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Zn\n0.740023 0.463195 0.147865 Zn\n0.259977 0.963195 0.352135 Zn\n0.240023 0.036805 0.852135 Zn\n0.759977 0.536805 0.647865 Zn\n0.463195 0.147865 0.740023 Zn\n0.963195 0.352135 0.259977 Zn\n0.036805 0.852135 0.240023 Zn\n0.536805 0.647865 0.759977 Zn\n0.602135 0.286805 0.009977 Zn\n0.397865 0.786805 0.490023 Zn\n0.897865 0.713195 0.509977 Zn\n0.102135 0.213195 0.990023 Zn\n0.009977 0.602135 0.286805 Zn\n0.490023 0.397865 0.786805 Zn\n0.509977 0.897865 0.713195 Zn\n0.990023 0.102135 0.213195 Zn\n0.286805 0.009977 0.602135 Zn\n0.786805 0.490023 0.397865 Zn\n0.713195 0.509977 0.897865 Zn\n0.213195 0.990023 0.102135 Zn\n0.134588 0.013605 0.474597 Zn\n0.365412 0.986395 0.974597 Zn\n0.865412 0.513605 0.025403 Zn\n0.634588 0.486395 0.525403 Zn\n0.013605 0.474597 0.134588 Zn\n0.986395 0.974597 0.365412 Zn\n0.513605 0.025403 0.865412 Zn\n0.486395 0.525403 0.634588 Zn\n0.474597 0.134588 0.013605 Zn\n0.974597 0.365412 0.986395 Zn\n0.025403 0.865412 0.513605 Zn\n0.525403 0.634588 0.486395 Zn\n0.615412 0.275403 0.736395 Zn\n0.384588 0.775403 0.763605 Zn\n0.884588 0.724597 0.236395 Zn\n0.115412 0.224597 0.263605 Zn\n0.736395 0.615412 0.275403 Zn\n0.763605 0.384588 0.775403 Zn\n0.236395 0.884588 0.724597 Zn\n0.263605 0.115412 0.224597 Zn\n0.275403 0.736395 0.615412 Zn\n0.775403 0.763605 0.384588 Zn\n0.724597 0.236395 0.884588 Zn\n0.224597 0.263605 0.115412 Zn\n0.819014 0.930986 0.375000 Zn\n0.680986 0.069014 0.875000 Zn\n0.180986 0.430986 0.125000 Zn\n0.319014 0.569014 0.625000 Zn\n0.930986 0.375000 0.819014 Zn\n0.069014 0.875000 0.680986 Zn\n0.430986 0.125000 0.180986 Zn\n0.569014 0.625000 0.319014 Zn\n0.375000 0.819014 0.930986 Zn\n0.875000 0.680986 0.069014 Zn\n0.125000 0.180986 0.430986 Zn\n0.625000 0.319014 0.569014 Zn\n0.701532 0.048468 0.375000 Zn\n0.798468 0.951532 0.875000 Zn\n0.298468 0.548468 0.125000 Zn\n0.201532 0.451532 0.625000 Zn\n0.048468 0.375000 0.701532 Zn\n0.951532 0.875000 0.798468 Zn\n0.548468 0.125000 0.298468 Zn\n0.451532 0.625000 0.201532 Zn\n0.375000 0.701532 0.048468 Zn\n0.875000 0.798468 0.951532 Zn\n0.125000 0.298468 0.548468 Zn\n0.625000 0.201532 0.451532 Zn\n0.974561 0.775439 0.375000 Zn\n0.525439 0.224561 0.875000 Zn\n0.025439 0.275439 0.125000 Zn\n0.474561 0.724561 0.625000 Zn\n0.775439 0.375000 0.974561 Zn\n0.224561 0.875000 0.525439 Zn\n0.275439 0.125000 0.025439 Zn\n0.724561 0.625000 0.474561 Zn\n0.375000 0.974561 0.775439 Zn\n0.875000 0.525439 0.224561 Zn\n0.125000 0.025439 0.275439 Zn\n0.625000 0.474561 0.724561 Zn\n0.167360 0.582640 0.375000 Zn\n0.332640 0.417360 0.875000 Zn\n0.832640 0.082640 0.125000 Zn\n0.667360 0.917360 0.625000 Zn\n0.582640 0.375000 0.167360 Zn\n0.417360 0.875000 0.332640 Zn\n0.082640 0.125000 0.832640 Zn\n0.917360 0.625000 0.667360 Zn\n0.375000 0.167360 0.582640 Zn\n0.875000 0.332640 0.417360 Zn\n0.125000 0.832640 0.082640 Zn\n0.625000 0.667360 0.917360 Zn\n0.209579 0.150331 0.575548 Ru\n0.290421 0.849669 0.075548 Ru\n0.790421 0.650331 0.924452 Ru\n0.709579 0.349669 0.424452 Ru\n0.150331 0.575548 0.209579 Ru\n0.849669 0.075548 0.290421 Ru\n0.650331 0.924452 0.790421 Ru\n0.349669 0.424452 0.709579 Ru\n0.575548 0.209579 0.150331 Ru\n0.075548 0.290421 0.849669 Ru\n0.924452 0.790421 0.650331 Ru\n0.424452 0.709579 0.349669 Ru\n0.540421 0.174452 0.599669 Ru\n0.459579 0.674452 0.900331 Ru\n0.959579 0.825548 0.099669 Ru\n0.040421 0.325548 0.400331 Ru\n0.599669 0.540421 0.174452 Ru\n0.900331 0.459579 0.674452 Ru\n0.099669 0.959579 0.825548 Ru\n0.400331 0.040421 0.325548 Ru\n0.174452 0.599669 0.540421 Ru\n0.674452 0.900331 0.459579 Ru\n0.825548 0.099669 0.959579 Ru\n0.325548 0.400331 0.040421 Ru\n0.126769 0.873231 0.373231 Ru\n0.373231 0.126769 0.873231 Ru\n0.873231 0.373231 0.126769 Ru\n0.626769 0.626769 0.626769 Ru\n0.623231 0.376769 0.876769 Ru\n0.376769 0.876769 0.623231 Ru\n0.876769 0.623231 0.376769 Ru\n0.123231 0.123231 0.123231 Ru\n0.875000 0.125000 0.625000 Ru\n0.625000 0.875000 0.125000 Ru\n0.125000 0.625000 0.875000 Ru\n0.375000 0.375000 0.375000 Ru\n",
"nsites": 252,
"nelements": 2,
"elements": [
"Zn",
"Ru"
],
"chemical_system": "Ru-Zn",
"density": 7.733105527542855,
"density_atomic": 0.06605331252466642,
"volume": 3815.100111836104,
"volume_molar": 9.117091224987604,
"formula_full": "Zn216 Ru36",
"formula_reduced": "Zn6Ru",
"formula_anonymous": "AB6",
"energy": -642.24384941,
"energy_per_atom": -2.5485867040079366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -642.24384941,
"band_gap": 0.0111000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0319146,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.523000Z",
"spacegroup": 213
},
{
"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
}
]
}