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{
"id": "mp-605088",
"created_at": "2022-09-04T14:42:09.599538Z",
"structure_string": "Ga6 H114 C48\n1.0\n17.462374 -5.193423 0.000000\n17.462374 5.193423 0.000000\n15.917817 0.000000 8.861674\nGa H C\n6 114 48\ndirect\n0.059537 0.250000 0.440463 Ga\n0.250000 0.440463 0.059537 Ga\n0.940463 0.750000 0.559537 Ga\n0.440463 0.059537 0.250000 Ga\n0.559537 0.940463 0.750000 Ga\n0.750000 0.559537 0.940463 Ga\n0.329762 0.427322 0.175174 H\n0.207498 0.769344 0.821807 H\n0.321807 0.269344 0.707498 H\n0.221163 0.519487 0.442283 H\n0.792502 0.230656 0.178193 H\n0.792693 0.861098 0.431293 H\n0.927322 0.829762 0.675174 H\n0.998476 0.934778 0.232915 H\n0.934778 0.232915 0.998476 H\n0.477405 0.618116 0.822677 H\n0.427322 0.175174 0.329762 H\n0.977405 0.322677 0.118116 H\n0.881703 0.205034 0.813036 H\n0.821807 0.207498 0.769344 H\n0.250000 0.113022 0.386978 H\n0.931293 0.361098 0.292693 H\n0.232915 0.998476 0.934778 H\n0.750000 0.886978 0.613022 H\n0.730656 0.292502 0.678193 H\n0.075180 0.967812 0.580028 H\n0.019487 0.721163 0.942283 H\n0.670238 0.572678 0.824826 H\n0.177323 0.522595 0.381884 H\n0.292693 0.931293 0.361098 H\n0.572678 0.824826 0.670238 H\n0.313036 0.705034 0.381703 H\n0.032188 0.419972 0.924820 H\n0.442283 0.221163 0.519487 H\n0.077321 0.280031 0.618621 H\n0.324826 0.072678 0.170238 H\n0.278837 0.057717 0.980513 H\n0.686964 0.294966 0.618297 H\n0.822677 0.477405 0.618116 H\n0.577321 0.118621 0.780031 H\n0.829762 0.675174 0.927322 H\n0.219969 0.422679 0.881379 H\n0.677323 0.881884 0.022595 H\n0.980513 0.278837 0.057717 H\n0.618116 0.822677 0.477405 H\n0.575180 0.080028 0.467812 H\n0.292502 0.678193 0.730656 H\n0.501524 0.267085 0.565222 H\n0.881884 0.022595 0.677323 H\n0.942283 0.019487 0.721163 H\n0.280031 0.618621 0.077321 H\n0.118116 0.977405 0.322677 H\n0.707307 0.068707 0.638902 H\n0.886978 0.613022 0.750000 H\n0.178193 0.792502 0.230656 H\n0.138902 0.568707 0.207307 H\n0.967812 0.580028 0.075180 H\n0.580028 0.075180 0.967812 H\n0.924820 0.032188 0.419972 H\n0.001524 0.065222 0.767085 H\n0.422679 0.881379 0.219969 H\n0.794966 0.186964 0.118297 H\n0.467812 0.575180 0.080028 H\n0.434778 0.498476 0.732915 H\n0.557717 0.778837 0.480513 H\n0.080028 0.467812 0.575180 H\n0.065222 0.767085 0.001524 H\n0.618297 0.686964 0.294966 H\n0.675174 0.927322 0.829762 H\n0.322677 0.118116 0.977405 H\n0.186964 0.118297 0.794966 H\n0.207307 0.138902 0.568707 H\n0.113022 0.386978 0.250000 H\n0.419972 0.924820 0.032188 H\n0.769344 0.821807 0.207498 H\n0.613022 0.750000 0.886978 H\n0.381884 0.177323 0.522595 H\n0.568707 0.207307 0.138902 H\n0.705034 0.381703 0.313036 H\n0.780031 0.577321 0.118621 H\n0.431293 0.792693 0.861098 H\n0.381703 0.313036 0.705034 H\n0.175174 0.329762 0.427322 H\n0.721163 0.942283 0.019487 H\n0.205034 0.813036 0.881703 H\n0.022595 0.677323 0.881884 H\n0.707498 0.321807 0.269344 H\n0.498476 0.732915 0.434778 H\n0.618621 0.077321 0.280031 H\n0.294966 0.618297 0.686964 H\n0.068707 0.638902 0.707307 H\n0.922679 0.719969 0.381379 H\n0.813036 0.881703 0.205034 H\n0.057717 0.980513 0.278837 H\n0.381379 0.922679 0.719969 H\n0.269344 0.707498 0.321807 H\n0.230656 0.178193 0.792502 H\n0.480513 0.557717 0.778837 H\n0.386978 0.250000 0.113022 H\n0.732915 0.434778 0.498476 H\n0.519487 0.442283 0.221163 H\n0.767085 0.001524 0.065222 H\n0.919972 0.532188 0.424820 H\n0.565222 0.501524 0.267085 H\n0.678193 0.730656 0.292502 H\n0.824826 0.670238 0.572678 H\n0.118621 0.780031 0.577321 H\n0.719969 0.381379 0.922679 H\n0.118297 0.794966 0.186964 H\n0.072678 0.170238 0.324826 H\n0.361098 0.292693 0.931293 H\n0.638902 0.707307 0.068707 H\n0.267085 0.565222 0.501524 H\n0.881379 0.219969 0.422679 H\n0.170238 0.324826 0.072678 H\n0.861098 0.431293 0.792693 H\n0.532188 0.424820 0.919972 H\n0.778837 0.480513 0.557717 H\n0.522595 0.381884 0.177323 H\n0.424820 0.919972 0.532188 H\n0.927422 0.211637 0.507867 C\n0.314602 0.579370 0.760970 C\n0.427422 0.007867 0.711637 C\n0.372209 0.040602 0.953712 C\n0.814602 0.260970 0.079370 C\n0.257402 0.544002 0.121079 C\n0.955998 0.242598 0.378921 C\n0.260970 0.079370 0.814602 C\n0.711637 0.427422 0.007867 C\n0.992133 0.288363 0.572578 C\n0.288363 0.572578 0.992133 C\n0.455998 0.878921 0.742598 C\n0.544002 0.121079 0.257402 C\n0.953712 0.372209 0.040602 C\n0.378921 0.955998 0.242598 C\n0.872209 0.453712 0.540602 C\n0.788363 0.492133 0.072578 C\n0.959398 0.046288 0.627791 C\n0.878921 0.742598 0.455998 C\n0.239030 0.685398 0.420630 C\n0.211637 0.507867 0.927422 C\n0.760970 0.314602 0.579370 C\n0.540602 0.872209 0.453712 C\n0.046288 0.627791 0.959398 C\n0.459398 0.127791 0.546288 C\n0.579370 0.760970 0.314602 C\n0.546288 0.459398 0.127791 C\n0.044002 0.757402 0.621079 C\n0.185398 0.739030 0.920630 C\n0.127791 0.546288 0.459398 C\n0.685398 0.420630 0.239030 C\n0.007867 0.711637 0.427422 C\n0.920630 0.185398 0.739030 C\n0.742598 0.455998 0.878921 C\n0.621079 0.044002 0.757402 C\n0.507867 0.927422 0.211637 C\n0.453712 0.540602 0.872209 C\n0.739030 0.920630 0.185398 C\n0.627791 0.959398 0.046288 C\n0.420630 0.239030 0.685398 C\n0.040602 0.953712 0.372209 C\n0.079370 0.814602 0.260970 C\n0.121079 0.257402 0.544002 C\n0.572578 0.992133 0.288363 C\n0.757402 0.621079 0.044002 C\n0.242598 0.378921 0.955998 C\n0.492133 0.072578 0.788363 C\n0.072578 0.788363 0.492133 C\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ga",
"H",
"C"
],
"chemical_system": "C-Ga-H",
"density": 1.1465002379921703,
"density_atomic": 0.10452171674514728,
"volume": 1607.3214756855768,
"volume_molar": 5.761616769731822,
"formula_full": "Ga6 H114 C48",
"formula_reduced": "GaH19C8",
"formula_anonymous": "AB8C19",
"energy": -868.6775018,
"energy_per_atom": -5.17069941547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.6775018,
"band_gap": 3.4711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.940000Z",
"spacegroup": 167
},
{
"id": "mp-696200",
"created_at": "2022-09-04T14:47:20.219614Z",
"structure_string": "Cu4 H80 C8 S12 N32 O32\n1.0\n8.388608 0.000000 0.000000\n0.000000 13.412188 0.000000\n0.000000 9.152660 14.489913\nCu H C S N O\n4 80 8 12 32 32\ndirect\n0.539045 0.870237 0.644593 Cu\n0.039045 0.129763 0.855407 Cu\n0.460955 0.129763 0.355407 Cu\n0.960955 0.870237 0.144593 Cu\n0.712879 0.181320 0.556465 H\n0.212879 0.818680 0.943535 H\n0.287121 0.818680 0.443535 H\n0.787121 0.181320 0.056465 H\n0.242987 0.682953 0.843404 H\n0.742987 0.317047 0.656596 H\n0.757013 0.317047 0.156596 H\n0.257013 0.682953 0.343404 H\n0.501174 0.062538 0.641625 H\n0.001174 0.937462 0.858375 H\n0.498826 0.937462 0.358375 H\n0.998826 0.062538 0.141625 H\n0.280173 0.887883 0.720359 H\n0.780173 0.112117 0.779641 H\n0.719827 0.112117 0.279641 H\n0.219827 0.887883 0.220359 H\n0.666916 0.990539 0.702842 H\n0.166916 0.009461 0.797158 H\n0.333084 0.009461 0.297158 H\n0.833084 0.990539 0.202842 H\n0.435495 0.832143 0.795396 H\n0.935495 0.167857 0.704604 H\n0.564505 0.167857 0.204604 H\n0.064505 0.832143 0.295396 H\n0.909498 0.104111 0.404874 H\n0.409498 0.895889 0.095126 H\n0.090502 0.895889 0.595126 H\n0.590502 0.104111 0.904874 H\n0.327827 0.480165 0.773155 H\n0.827827 0.519835 0.726845 H\n0.672173 0.519835 0.226845 H\n0.172173 0.480165 0.273155 H\n0.828767 0.293078 0.418861 H\n0.328767 0.706922 0.081139 H\n0.171233 0.706922 0.581139 H\n0.671233 0.293078 0.918861 H\n0.221768 0.411947 0.922743 H\n0.721768 0.588053 0.577257 H\n0.778232 0.588053 0.077257 H\n0.278232 0.411947 0.422743 H\n0.988946 0.228168 0.486631 H\n0.488946 0.771832 0.013369 H\n0.011054 0.771832 0.513369 H\n0.511054 0.228168 0.986631 H\n0.083676 0.509614 0.851710 H\n0.583676 0.490386 0.648290 H\n0.916324 0.490386 0.148290 H\n0.416324 0.509614 0.351710 H\n0.069124 0.022554 0.649152 H\n0.569124 0.977446 0.850848 H\n0.930876 0.977446 0.350848 H\n0.430876 0.022554 0.149152 H\n0.970125 0.912451 0.721436 H\n0.470125 0.087549 0.778564 H\n0.029875 0.087549 0.278564 H\n0.529875 0.912451 0.221436 H\n0.848514 0.671889 0.764303 H\n0.348514 0.328111 0.735697 H\n0.151486 0.328111 0.235697 H\n0.651486 0.671889 0.264303 H\n0.958998 0.681786 0.685233 H\n0.458998 0.318214 0.814767 H\n0.041002 0.318214 0.314767 H\n0.541002 0.681786 0.185233 H\n0.207858 0.617568 0.995733 H\n0.707858 0.382432 0.504267 H\n0.792142 0.382432 0.004267 H\n0.292142 0.617568 0.495733 H\n0.045555 0.688185 0.946077 H\n0.545555 0.311815 0.553923 H\n0.954445 0.311815 0.053923 H\n0.454445 0.688185 0.446077 H\n0.645876 0.505318 0.997732 H\n0.145876 0.494682 0.502268 H\n0.354124 0.494682 0.002268 H\n0.854124 0.505318 0.497732 H\n0.667426 0.576844 0.892586 H\n0.167426 0.423156 0.607414 H\n0.332574 0.423156 0.107414 H\n0.832574 0.576844 0.392586 H\n0.767947 0.060954 0.515699 C\n0.267947 0.939046 0.984301 C\n0.232053 0.939046 0.484301 C\n0.732053 0.060954 0.015699 C\n0.353706 0.646353 0.752096 C\n0.853706 0.353647 0.747904 C\n0.646294 0.353647 0.247904 C\n0.146294 0.646353 0.252096 C\n0.716601 0.928306 0.529345 S\n0.216601 0.071694 0.970655 S\n0.283399 0.071694 0.470655 S\n0.783399 0.928306 0.029345 S\n0.473829 0.698262 0.656450 S\n0.973829 0.301738 0.843550 S\n0.526171 0.301738 0.343550 S\n0.026171 0.698262 0.156450 S\n0.739803 0.796551 0.863061 S\n0.239803 0.203449 0.636939 S\n0.260197 0.203449 0.136939 S\n0.760197 0.796551 0.363061 S\n0.704144 0.096579 0.568331 N\n0.204144 0.903421 0.931669 N\n0.295856 0.903421 0.431669 N\n0.795856 0.096579 0.068331 N\n0.310638 0.714302 0.784043 N\n0.810638 0.285698 0.715957 N\n0.689362 0.285698 0.215957 N\n0.189362 0.714302 0.284043 N\n0.603965 0.018973 0.642210 N\n0.103965 0.981027 0.857790 N\n0.396035 0.981027 0.357790 N\n0.896035 0.018973 0.142210 N\n0.374511 0.828391 0.744479 N\n0.874511 0.171609 0.755521 N\n0.625489 0.171609 0.255521 N\n0.125489 0.828391 0.244479 N\n0.873158 0.129218 0.449657 N\n0.373158 0.870782 0.050343 N\n0.126842 0.870782 0.550343 N\n0.626842 0.129218 0.949657 N\n0.297971 0.536119 0.795737 N\n0.797971 0.463881 0.704263 N\n0.702029 0.463881 0.204263 N\n0.202029 0.536119 0.295737 N\n0.925368 0.239867 0.430743 N\n0.425368 0.760133 0.069257 N\n0.074632 0.760133 0.569257 N\n0.574632 0.239867 0.930743 N\n0.200629 0.498736 0.873328 N\n0.700629 0.501264 0.626672 N\n0.799371 0.501264 0.126672 N\n0.299371 0.498736 0.373328 N\n0.580503 0.827525 0.884744 O\n0.080503 0.172475 0.615256 O\n0.419497 0.172475 0.115256 O\n0.919497 0.827525 0.384744 O\n0.827225 0.910246 0.798424 O\n0.327225 0.089754 0.701576 O\n0.172775 0.089754 0.201576 O\n0.672775 0.910246 0.298424 O\n0.712475 0.733541 0.813892 O\n0.212475 0.266459 0.686108 O\n0.287525 0.266459 0.186108 O\n0.787525 0.733541 0.313892 O\n0.834180 0.723936 0.948325 O\n0.334180 0.276064 0.551675 O\n0.165820 0.276064 0.051675 O\n0.665820 0.723936 0.448325 O\n0.060624 0.935740 0.677804 O\n0.560624 0.064260 0.822196 O\n0.939376 0.064260 0.322196 O\n0.439376 0.935740 0.177804 O\n0.916622 0.625656 0.748062 O\n0.416622 0.374344 0.751938 O\n0.083378 0.374344 0.251938 O\n0.583378 0.625656 0.248062 O\n0.163381 0.690647 0.941212 O\n0.663381 0.309353 0.558788 O\n0.836619 0.309353 0.058788 O\n0.336619 0.690647 0.441212 O\n0.649045 0.495248 0.945273 O\n0.149045 0.504752 0.554727 O\n0.350955 0.504752 0.054727 O\n0.850955 0.495248 0.445273 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-S",
"density": 1.8088701961800298,
"density_atomic": 0.10305141778783167,
"volume": 1630.2541353277477,
"volume_molar": 5.843821355664158,
"formula_full": "Cu4 H80 C8 S12 N32 O32",
"formula_reduced": "CuH20C2S3(NO)8",
"formula_anonymous": "AB2C3D8E8F20",
"energy": -955.44592005,
"energy_per_atom": -5.687178095535715,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -921.90992005,
"band_gap": 0.665,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9697233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.174000Z",
"spacegroup": 14
},
{
"id": "mp-707973",
"created_at": "2022-09-04T14:47:14.203938Z",
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0.793951 H\n0.967910 0.335033 0.174426 H\n0.664967 0.032090 0.325574 H\n0.032090 0.664967 0.825574 H\n0.335033 0.967910 0.674426 H\n0.757274 0.168079 0.443387 H\n0.831921 0.242726 0.056613 H\n0.242726 0.831921 0.556613 H\n0.168079 0.757274 0.943387 H\n0.457277 0.861061 0.965527 H\n0.138939 0.542723 0.534473 H\n0.542723 0.138939 0.034473 H\n0.861061 0.457277 0.465527 H\n0.507289 0.741742 0.916942 H\n0.258258 0.492711 0.583058 H\n0.492711 0.258258 0.083058 H\n0.741742 0.507289 0.416942 H\n0.354104 0.885865 0.191737 H\n0.114135 0.645896 0.308263 H\n0.645896 0.114135 0.808263 H\n0.885865 0.354104 0.691737 H\n0.552507 0.731908 0.253170 H\n0.268092 0.447493 0.246830 H\n0.447493 0.268092 0.746830 H\n0.731908 0.552507 0.753170 H\n0.589221 0.694949 0.127678 H\n0.305051 0.410779 0.372322 H\n0.410779 0.305051 0.872322 H\n0.694949 0.589221 0.627678 H\n0.583029 0.934555 0.135387 H\n0.065445 0.416971 0.364613 H\n0.416971 0.065445 0.864613 H\n0.934555 0.583029 0.635387 H\n0.666165 0.764004 0.225334 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N\n0.737386 0.291225 0.539245 N\n0.708775 0.262614 0.960755 N\n0.262614 0.708775 0.460755 N\n0.291225 0.737386 0.039245 N\n0.555422 0.756040 0.919170 O\n0.243960 0.444578 0.580830 O\n0.444578 0.243960 0.080830 O\n0.756040 0.555422 0.419170 O\n",
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"elements": [
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"updated_at": "2021-11-28T01:37:58.276000Z",
"spacegroup": 15
},
{
"id": "mp-645044",
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0.100984 C\n0.945348 0.070589 0.605554 C\n0.606355 0.899972 0.717958 C\n0.814925 0.742217 0.068139 C\n0.952276 0.386401 0.600984 C\n0.803396 0.143012 0.874514 C\n0.814925 0.757783 0.568139 C\n0.597652 0.912191 0.208487 C\n0.103977 0.266301 0.234041 C\n0.896023 0.733699 0.765959 C\n0.693196 0.594198 0.929408 C\n0.306804 0.405802 0.070592 C\n0.259008 0.115911 0.072136 C\n0.393645 0.100028 0.282042 C\n0.440145 0.810881 0.008085 C\n0.306804 0.094198 0.570592 C\n0.559855 0.310881 0.491915 C\n0.103977 0.233699 0.734041 C\n0.393645 0.399972 0.782042 C\n0.945348 0.429411 0.105554 C\n0.402348 0.412191 0.291513 C\n0.693196 0.905802 0.429408 C\n0.803396 0.356988 0.374514 C\n0.606355 0.600028 0.217958 C\n0.803560 0.106320 0.371350 C\n0.054652 0.570589 0.894446 C\n0.054652 0.929411 0.394446 C\n0.803560 0.393680 0.871350 C\n0.740992 0.884089 0.927864 C\n0.185075 0.257783 0.931861 C\n0.047724 0.886401 0.899016 C\n0.408684 0.761869 0.341545 C\n0.559855 0.189119 0.991915 C\n0.408684 0.738131 0.841545 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N\n0.372245 0.161234 0.244298 N\n0.495319 0.259159 0.168075 N\n0.952228 0.329858 0.560354 N\n0.710106 0.670502 0.386247 N\n0.887622 0.772398 0.537251 N\n0.627755 0.838766 0.755702 N\n0.181442 0.265750 0.205410 N\n0.952228 0.170142 0.060354 N\n0.692101 0.642901 0.884074 N\n",
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],
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"density": 3.086508883365212,
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"formula_full": "Mn8 Hg16 C48 S48 N48",
"formula_reduced": "MnHg2C6(SN)6",
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"energy": -1127.08149261,
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"updated_at": "2021-11-28T01:37:36.616000Z",
"spacegroup": 14
},
{
"id": "mp-698518",
"created_at": "2022-09-04T14:46:30.397957Z",
"structure_string": "Hg8 Te24 H96 C32 N8\n1.0\n22.296233 0.000000 0.000000\n0.000000 10.562152 0.000000\n0.000000 3.924290 10.515071\nHg Te H C N\n8 24 96 32 8\ndirect\n0.464301 0.461988 0.745827 Hg\n0.035699 0.961988 0.245827 Hg\n0.535699 0.538012 0.254173 Hg\n0.964301 0.038012 0.754173 Hg\n0.611648 0.404055 0.600389 Hg\n0.888352 0.904055 0.100389 Hg\n0.388352 0.595945 0.399611 Hg\n0.111648 0.095945 0.899611 Hg\n0.573778 0.350451 0.850930 Te\n0.926222 0.850451 0.350930 Te\n0.426222 0.649549 0.149070 Te\n0.073778 0.149549 0.649070 Te\n0.414028 0.311955 0.580543 Te\n0.085972 0.811955 0.080543 Te\n0.585972 0.688045 0.419457 Te\n0.914028 0.188045 0.919457 Te\n0.477329 0.723192 0.528301 Te\n0.022671 0.223192 0.028301 Te\n0.522671 0.276808 0.471699 Te\n0.977329 0.776808 0.971699 Te\n0.726920 0.360783 0.512277 Te\n0.773080 0.860783 0.012277 Te\n0.273080 0.639217 0.487723 Te\n0.226920 0.139217 0.987723 Te\n0.721142 0.565643 0.274764 Te\n0.778858 0.065643 0.774764 Te\n0.278858 0.434357 0.725236 Te\n0.221142 0.934357 0.225236 Te\n0.359858 0.524823 0.866395 Te\n0.140142 0.024823 0.366395 Te\n0.640142 0.475177 0.133605 Te\n0.859858 0.975177 0.633605 Te\n0.258576 0.755906 0.763179 H\n0.241424 0.255906 0.263179 H\n0.741424 0.244094 0.236821 H\n0.758576 0.744094 0.736821 H\n0.212667 0.863452 0.635700 H\n0.287333 0.363452 0.135700 H\n0.787333 0.136548 0.364300 H\n0.712667 0.636548 0.864300 H\n0.208484 0.878316 0.790541 H\n0.291516 0.378316 0.290541 H\n0.791516 0.121684 0.209459 H\n0.708484 0.621684 0.709459 H\n0.227299 0.107739 0.709348 H\n0.272701 0.607739 0.209348 H\n0.772701 0.892261 0.290652 H\n0.727299 0.392261 0.790652 H\n0.230294 0.102363 0.551146 H\n0.269706 0.602363 0.051146 H\n0.769706 0.897637 0.448854 H\n0.730294 0.397637 0.948854 H\n0.291824 0.175546 0.610738 H\n0.208176 0.675546 0.110738 H\n0.708176 0.824454 0.389262 H\n0.791824 0.324454 0.889262 H\n0.299345 0.971378 0.869274 H\n0.200655 0.471378 0.369274 H\n0.700655 0.028622 0.130726 H\n0.799345 0.528622 0.630726 H\n0.361220 0.027957 0.760421 H\n0.138780 0.527957 0.260421 H\n0.638780 0.972043 0.239579 H\n0.861220 0.472043 0.739579 H\n0.345535 0.849275 0.830315 H\n0.154465 0.349275 0.330315 H\n0.654465 0.150725 0.169685 H\n0.845535 0.650725 0.669685 H\n0.358179 0.029313 0.558190 H\n0.141821 0.529313 0.058190 H\n0.641821 0.970687 0.441810 H\n0.858179 0.470687 0.941810 H\n0.297192 0.953112 0.499470 H\n0.202808 0.453112 0.999470 H\n0.702808 0.046888 0.500530 H\n0.797192 0.546888 0.000530 H\n0.347788 0.848173 0.617469 H\n0.152212 0.348173 0.117469 H\n0.652212 0.151827 0.382531 H\n0.847788 0.651827 0.882531 H\n0.583392 0.999284 0.950599 H\n0.916608 0.499284 0.450599 H\n0.416608 0.000716 0.049401 H\n0.083392 0.500716 0.549401 H\n0.622707 0.840958 0.984030 H\n0.877293 0.340958 0.484030 H\n0.377293 0.159042 0.015970 H\n0.122707 0.659042 0.515970 H\n0.546082 0.840309 0.034710 H\n0.953918 0.340309 0.534710 H\n0.453918 0.159691 0.965290 H\n0.046082 0.659691 0.465290 H\n0.592356 0.686301 0.878874 H\n0.907644 0.186301 0.378874 H\n0.407644 0.313699 0.121126 H\n0.092356 0.813699 0.621126 H\n0.535844 0.738072 0.755399 H\n0.964156 0.238072 0.255399 H\n0.464156 0.261928 0.244601 H\n0.035844 0.761928 0.744601 H\n0.515317 0.694229 0.920403 H\n0.984683 0.194229 0.420403 H\n0.484683 0.305771 0.079597 H\n0.015317 0.805771 0.579597 H\n0.603339 0.059504 0.716382 H\n0.896661 0.559504 0.216382 H\n0.396661 0.940496 0.283618 H\n0.103339 0.440496 0.783618 H\n0.583785 0.936453 0.646143 H\n0.916215 0.436453 0.146143 H\n0.416215 0.063547 0.353857 H\n0.083785 0.563547 0.853857 H\n0.645771 0.905737 0.756941 H\n0.854229 0.405737 0.256941 H\n0.354229 0.094263 0.243059 H\n0.145771 0.594263 0.743059 H\n0.465189 0.901873 0.872362 H\n0.034811 0.401873 0.372362 H\n0.534811 0.098127 0.127638 H\n0.965189 0.598127 0.627638 H\n0.486807 0.952592 0.706816 H\n0.013193 0.452592 0.206816 H\n0.513193 0.047408 0.293184 H\n0.986807 0.547408 0.793184 H\n0.503780 0.060479 0.795512 H\n0.996220 0.560479 0.295512 H\n0.496220 0.939521 0.204488 H\n0.003780 0.439521 0.704488 H\n0.237757 0.856265 0.721866 C\n0.262243 0.356265 0.221866 C\n0.762243 0.143735 0.278134 C\n0.737757 0.643735 0.778134 C\n0.256593 0.097755 0.635095 C\n0.243407 0.597755 0.135095 C\n0.743407 0.902245 0.364905 C\n0.756593 0.402245 0.864905 C\n0.325965 0.951200 0.795752 C\n0.174035 0.451200 0.295752 C\n0.674035 0.048800 0.204248 C\n0.825965 0.548800 0.704248 C\n0.325305 0.946668 0.581354 C\n0.174695 0.446668 0.081354 C\n0.674695 0.053332 0.418646 C\n0.825305 0.553332 0.918646 C\n0.579161 0.892237 0.961329 C\n0.920839 0.392237 0.461329 C\n0.420839 0.107763 0.038671 C\n0.079161 0.607763 0.538671 C\n0.549896 0.739692 0.848543 C\n0.950104 0.239692 0.348543 C\n0.450104 0.260308 0.151457 C\n0.049896 0.760308 0.651457 C\n0.601203 0.951157 0.731701 C\n0.898797 0.451157 0.231701 C\n0.398797 0.048843 0.268299 C\n0.101203 0.548843 0.768299 C\n0.498590 0.955571 0.800587 C\n0.001410 0.455571 0.300587 C\n0.501410 0.044429 0.199413 C\n0.998590 0.544429 0.699413 C\n0.286287 0.961730 0.684324 N\n0.213713 0.461730 0.184324 N\n0.713713 0.038270 0.315676 N\n0.786287 0.538270 0.815676 N\n0.557696 0.884689 0.836866 N\n0.942304 0.384689 0.336866 N\n0.442304 0.115311 0.163134 N\n0.057696 0.615311 0.663134 N\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Hg",
"Te",
"H",
"C",
"N"
],
"chemical_system": "C-H-Hg-N-Te",
"density": 3.5274567470429665,
"density_atomic": 0.06784426860579999,
"volume": 2476.2592839808094,
"volume_molar": 8.876417837136456,
"formula_full": "Hg8 Te24 H96 C32 N8",
"formula_reduced": "HgTe3H12C4N",
"formula_anonymous": "ABC3D4E12",
"energy": -797.7535029900001,
"energy_per_atom": -4.748532755892858,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -784.7375029900002,
"band_gap": 0.806,
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"total_magnetization": 0.0013292,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.842000Z",
"spacegroup": 14
},
{
"id": "mp-14536",
"created_at": "2022-09-04T14:46:30.459941Z",
"structure_string": "K8 Na16 Zn24 P24 O96\n1.0\n8.954652 -15.509912 0.000000\n8.954652 15.509912 0.000000\n0.000000 0.000000 8.299363\nK Na Zn P O\n8 16 24 24 96\ndirect\n0.000000 0.000000 0.343611 K\n0.000000 0.000000 0.843611 K\n0.999183 0.501930 0.328450 K\n0.497253 0.999183 0.828450 K\n0.501930 0.502747 0.828450 K\n0.498070 0.497253 0.328450 K\n0.502747 0.000817 0.328450 K\n0.000817 0.498070 0.828450 K\n0.322149 0.152831 0.810201 Na\n0.169318 0.322149 0.310201 Na\n0.152831 0.830682 0.310201 Na\n0.847169 0.169318 0.810201 Na\n0.830682 0.677851 0.810201 Na\n0.677851 0.847169 0.310201 Na\n0.157637 0.338508 0.860654 Na\n0.819129 0.157637 0.360654 Na\n0.338508 0.180871 0.360654 Na\n0.661492 0.819129 0.860654 Na\n0.180871 0.842363 0.860654 Na\n0.842363 0.661492 0.360654 Na\n0.333333 0.666667 0.365145 Na\n0.666667 0.333333 0.865145 Na\n0.333333 0.666667 0.805111 Na\n0.666667 0.333333 0.305111 Na\n0.161919 0.172519 0.006886 Zn\n0.989399 0.161919 0.506886 Zn\n0.172519 0.010601 0.506886 Zn\n0.827481 0.989399 0.006886 Zn\n0.010601 0.838081 0.006886 Zn\n0.838081 0.827481 0.506886 Zn\n0.004240 0.335801 0.168143 Zn\n0.668438 0.004240 0.668143 Zn\n0.335801 0.331562 0.668143 Zn\n0.664199 0.668438 0.168143 Zn\n0.331562 0.995760 0.168143 Zn\n0.995760 0.664199 0.668143 Zn\n0.508486 0.339275 0.159908 Zn\n0.169211 0.508486 0.659908 Zn\n0.339275 0.830789 0.659908 Zn\n0.660725 0.169211 0.159908 Zn\n0.830789 0.491514 0.159908 Zn\n0.491514 0.660725 0.659908 Zn\n0.329400 0.495502 0.160535 Zn\n0.833897 0.329400 0.660535 Zn\n0.495502 0.166103 0.660535 Zn\n0.504498 0.833897 0.160535 Zn\n0.166103 0.670600 0.160535 Zn\n0.670600 0.504498 0.660535 Zn\n0.159632 0.173786 0.612634 P\n0.985846 0.159632 0.112634 P\n0.173786 0.014154 0.112634 P\n0.826214 0.985846 0.612634 P\n0.014154 0.840368 0.612634 P\n0.840368 0.826214 0.112634 P\n0.009636 0.338469 0.559471 P\n0.671168 0.009636 0.059471 P\n0.338469 0.328832 0.059471 P\n0.661531 0.671168 0.559471 P\n0.328832 0.990364 0.559471 P\n0.990364 0.661531 0.059471 P\n0.170620 0.511538 0.053724 P\n0.659082 0.170620 0.553724 P\n0.511538 0.340918 0.553724 P\n0.488462 0.659082 0.053724 P\n0.340918 0.829380 0.053724 P\n0.829380 0.488462 0.553724 P\n0.326069 0.487959 0.551772 P\n0.838110 0.326069 0.051772 P\n0.487959 0.161890 0.051772 P\n0.512041 0.838110 0.551772 P\n0.161890 0.673931 0.551772 P\n0.673931 0.512041 0.051772 P\n0.039729 0.257712 0.071775 O\n0.782017 0.039729 0.571775 O\n0.257712 0.217983 0.571775 O\n0.742288 0.782017 0.071775 O\n0.217983 0.960271 0.071775 O\n0.960271 0.742288 0.571775 O\n0.120231 0.574345 0.562127 O\n0.545886 0.120231 0.062127 O\n0.574345 0.454114 0.062127 O\n0.425655 0.545886 0.562127 O\n0.454114 0.879769 0.562127 O\n0.879769 0.425655 0.062127 O\n0.201354 0.056505 0.282075 O\n0.144849 0.201354 0.782075 O\n0.056505 0.855151 0.782075 O\n0.943495 0.144849 0.282075 O\n0.855151 0.798646 0.282075 O\n0.798646 0.943495 0.782075 O\n0.240756 0.284830 0.104106 O\n0.955926 0.240756 0.604106 O\n0.284830 0.044074 0.604106 O\n0.715170 0.955926 0.104106 O\n0.044074 0.759244 0.104106 O\n0.759244 0.715170 0.604106 O\n0.213972 0.455323 0.074315 O\n0.758648 0.213972 0.574315 O\n0.455323 0.241352 0.574315 O\n0.544677 0.758648 0.074315 O\n0.241352 0.786028 0.074315 O\n0.786028 0.544677 0.574315 O\n0.113148 0.201385 0.487147 O\n0.911763 0.113148 0.987147 O\n0.201385 0.088237 0.987147 O\n0.798615 0.911763 0.487147 O\n0.088237 0.886852 0.487147 O\n0.886852 0.798615 0.987147 O\n0.071570 0.451623 0.071436 O\n0.619947 0.071570 0.571436 O\n0.451623 0.380053 0.571436 O\n0.548377 0.619947 0.071436 O\n0.380053 0.928430 0.071436 O\n0.928430 0.548377 0.571436 O\n0.050413 0.622316 0.062453 O\n0.428097 0.050413 0.562453 O\n0.622316 0.571903 0.562453 O\n0.377684 0.428097 0.062453 O\n0.571903 0.949587 0.062453 O\n0.949587 0.377684 0.562453 O\n0.121396 0.074481 0.606747 O\n0.046915 0.121396 0.106747 O\n0.074481 0.953085 0.106747 O\n0.925519 0.046915 0.606747 O\n0.953085 0.878604 0.606747 O\n0.878604 0.925519 0.106747 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O\n0.586124 0.878888 0.678897 O\n0.121112 0.707235 0.678897 O\n0.707235 0.586124 0.178897 O\n0.301158 0.445746 0.382413 O\n0.855412 0.301158 0.882413 O\n0.445746 0.144588 0.882413 O\n0.554254 0.855412 0.382413 O\n0.144588 0.698842 0.382413 O\n0.698842 0.554254 0.882413 O\n",
"nsites": 168,
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"elements": [
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"Na",
"Zn",
"P",
"O"
],
"chemical_system": "K-Na-O-P-Zn",
"density": 3.2628015697386643,
"density_atomic": 0.07287464955122502,
"volume": 2305.3284102849716,
"volume_molar": 8.263697729025674,
"formula_full": "K8 Na16 Zn24 P24 O96",
"formula_reduced": "KNa2Zn3(PO4)3",
"formula_anonymous": "AB2C3D3E12",
"energy": -1084.9210365,
"energy_per_atom": -6.4578633125,
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"energy_uncorrected": -1018.9690365,
"band_gap": 3.8578,
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"total_magnetization": 0.3081968,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.531000Z",
"spacegroup": 173
},
{
"id": "mp-757809",
"created_at": "2022-09-04T14:48:00.260896Z",
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{
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}