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{
"id": "mp-1204093",
"created_at": "2022-09-04T14:44:22.911751Z",
"structure_string": "In8 H96 C32 Se16 Cl24\n1.0\n11.665059 0.000000 0.000000\n0.000000 11.760950 0.000000\n0.000000 0.000000 18.303568\nIn H C Se Cl\n8 96 32 16 24\ndirect\n0.421953 0.571919 0.416761 In\n0.921953 0.928081 0.583239 In\n0.578047 0.071919 0.083239 In\n0.078047 0.428081 0.916761 In\n0.578047 0.428081 0.583239 In\n0.078047 0.071919 0.416761 In\n0.421953 0.928081 0.916761 In\n0.921953 0.571919 0.083239 In\n0.090402 0.497631 0.386353 H\n0.590402 0.002369 0.613647 H\n0.909598 0.997631 0.113647 H\n0.409598 0.502369 0.886353 H\n0.909598 0.502369 0.613647 H\n0.409598 0.997631 0.386353 H\n0.090402 0.002369 0.886353 H\n0.590402 0.497631 0.113647 H\n0.132217 0.644806 0.399157 H\n0.632217 0.855194 0.600843 H\n0.867783 0.144806 0.100843 H\n0.367783 0.355194 0.899157 H\n0.867783 0.355194 0.600843 H\n0.367783 0.144806 0.399157 H\n0.132217 0.855194 0.899157 H\n0.632217 0.644806 0.100843 H\n0.022279 0.583073 0.455491 H\n0.522279 0.916927 0.544509 H\n0.977721 0.083073 0.044509 H\n0.477721 0.416927 0.955491 H\n0.977721 0.416927 0.544509 H\n0.477721 0.083073 0.455491 H\n0.022279 0.916927 0.955491 H\n0.522279 0.583073 0.044509 H\n0.266539 0.637154 0.606868 H\n0.766539 0.862846 0.393132 H\n0.733461 0.137154 0.893132 H\n0.233461 0.362846 0.106868 H\n0.733461 0.362846 0.393132 H\n0.233461 0.137154 0.606868 H\n0.266539 0.862846 0.106868 H\n0.766539 0.637154 0.893132 H\n0.237398 0.726786 0.529090 H\n0.737398 0.773214 0.470910 H\n0.762602 0.226786 0.970910 H\n0.262602 0.273214 0.029090 H\n0.762602 0.273214 0.470910 H\n0.262602 0.226786 0.529090 H\n0.237398 0.773214 0.029090 H\n0.737398 0.726786 0.970910 H\n0.120469 0.661707 0.577651 H\n0.620469 0.838293 0.422349 H\n0.879531 0.161707 0.922349 H\n0.379531 0.338293 0.077651 H\n0.879531 0.338293 0.422349 H\n0.379531 0.161707 0.577651 H\n0.120469 0.838293 0.077651 H\n0.620469 0.661707 0.922349 H\n0.335265 0.670111 0.227073 H\n0.835265 0.829889 0.772927 H\n0.664735 0.170111 0.272927 H\n0.164735 0.329889 0.727073 H\n0.664735 0.329889 0.772927 H\n0.164735 0.170111 0.227073 H\n0.335265 0.829889 0.727073 H\n0.835265 0.670111 0.272927 H\n0.473683 0.602184 0.231425 H\n0.973683 0.897816 0.768575 H\n0.526317 0.102184 0.268575 H\n0.026317 0.397816 0.731425 H\n0.526317 0.397816 0.768575 H\n0.026317 0.102184 0.231425 H\n0.473683 0.897816 0.731425 H\n0.973683 0.602184 0.268575 H\n0.368158 0.557941 0.163952 H\n0.868158 0.942059 0.836048 H\n0.631842 0.057941 0.336048 H\n0.131842 0.442059 0.663952 H\n0.631842 0.442059 0.836048 H\n0.131842 0.057941 0.163952 H\n0.368158 0.942059 0.663952 H\n0.868158 0.557941 0.336048 H\n0.408584 0.285964 0.305429 H\n0.908584 0.214036 0.694571 H\n0.591416 0.785964 0.194571 H\n0.091416 0.714036 0.805429 H\n0.591416 0.714036 0.694571 H\n0.091416 0.785964 0.305429 H\n0.408584 0.214036 0.805429 H\n0.908584 0.285964 0.194571 H\n0.516545 0.387560 0.278518 H\n0.016545 0.112440 0.721482 H\n0.483455 0.887560 0.221482 H\n0.983455 0.612440 0.778518 H\n0.483455 0.612440 0.721482 H\n0.983455 0.887560 0.278518 H\n0.516545 0.112440 0.778518 H\n0.016545 0.387560 0.221482 H\n0.418639 0.328845 0.211653 H\n0.918639 0.171155 0.788347 H\n0.581361 0.828845 0.288347 H\n0.081361 0.671155 0.711653 H\n0.581361 0.671155 0.788347 H\n0.081361 0.828845 0.211653 H\n0.418639 0.171155 0.711653 H\n0.918639 0.328845 0.288347 H\n0.429780 0.356035 0.268292 C\n0.929780 0.143965 0.731708 C\n0.570220 0.856035 0.231708 C\n0.070220 0.643965 0.768292 C\n0.570220 0.643965 0.731708 C\n0.070220 0.856035 0.268292 C\n0.429780 0.143965 0.768292 C\n0.929780 0.356035 0.231708 C\n0.101871 0.566857 0.425774 C\n0.601871 0.933143 0.574226 C\n0.898129 0.066857 0.074226 C\n0.398129 0.433143 0.925774 C\n0.898129 0.433143 0.574226 C\n0.398129 0.066857 0.425774 C\n0.101871 0.933143 0.925774 C\n0.601871 0.566857 0.074226 C\n0.209658 0.652325 0.560189 C\n0.709658 0.847675 0.439811 C\n0.790342 0.152325 0.939811 C\n0.290342 0.347675 0.060189 C\n0.790342 0.347675 0.439811 C\n0.290342 0.152325 0.560189 C\n0.209658 0.847675 0.060189 C\n0.709658 0.652325 0.939811 C\n0.382852 0.590527 0.219116 C\n0.882852 0.909473 0.780884 C\n0.617148 0.090527 0.280884 C\n0.117148 0.409473 0.719116 C\n0.617148 0.409473 0.780884 C\n0.117148 0.090527 0.219116 C\n0.382852 0.909473 0.719116 C\n0.882852 0.590527 0.280884 C\n0.218258 0.516831 0.496975 Se\n0.718258 0.983169 0.503025 Se\n0.781742 0.016831 0.003025 Se\n0.281742 0.483169 0.996975 Se\n0.781742 0.483169 0.503025 Se\n0.281742 0.016831 0.496975 Se\n0.218258 0.983169 0.996975 Se\n0.718258 0.516831 0.003025 Se\n0.319769 0.478801 0.288346 Se\n0.819769 0.021199 0.711654 Se\n0.680231 0.978801 0.211654 Se\n0.180231 0.521199 0.788346 Se\n0.680231 0.521199 0.711654 Se\n0.180231 0.978801 0.288346 Se\n0.319769 0.021199 0.788346 Se\n0.819769 0.478801 0.211654 Se\n0.343588 0.763491 0.386185 Cl\n0.843588 0.736509 0.613815 Cl\n0.656412 0.263491 0.113815 Cl\n0.156412 0.236509 0.886185 Cl\n0.656412 0.236509 0.613815 Cl\n0.156412 0.263491 0.386185 Cl\n0.343588 0.736509 0.886185 Cl\n0.843588 0.763491 0.113815 Cl\n0.607672 0.590016 0.352993 Cl\n0.107672 0.909984 0.647007 Cl\n0.392328 0.090016 0.147007 Cl\n0.892328 0.409984 0.852993 Cl\n0.392328 0.409984 0.647007 Cl\n0.892328 0.090016 0.352993 Cl\n0.607672 0.909984 0.852993 Cl\n0.107672 0.590016 0.147007 Cl\n0.487669 0.363751 0.459792 Cl\n0.987669 0.136249 0.540208 Cl\n0.512331 0.863751 0.040208 Cl\n0.012331 0.636249 0.959792 Cl\n0.512331 0.636249 0.540208 Cl\n0.012331 0.863751 0.459792 Cl\n0.487669 0.136249 0.959792 Cl\n0.987669 0.363751 0.040208 Cl\n",
"nsites": 176,
"nelements": 5,
"elements": [
"In",
"H",
"C",
"Se",
"Cl"
],
"chemical_system": "C-Cl-H-In-Se",
"density": 2.3236515478848476,
"density_atomic": 0.07008862941333949,
"volume": 2511.1063160054196,
"volume_molar": 8.59217937403959,
"formula_full": "In8 H96 C32 Se16 Cl24",
"formula_reduced": "InH12C4Se2Cl3",
"formula_anonymous": "AB2C3D4E12",
"energy": -820.4126779400001,
"energy_per_atom": -4.661435670113637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -798.12467794,
"band_gap": 2.9414,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.517000Z",
"spacegroup": 61
},
{
"id": "mp-707478",
"created_at": "2022-09-04T14:46:01.769542Z",
"structure_string": "H24 Os20 Pt4 C64 O64\n1.0\n15.689525 0.000000 0.000000\n0.000000 11.944163 0.000000\n0.000000 5.571705 15.516714\nH Os Pt C O\n24 20 4 64 64\ndirect\n0.699830 0.823784 0.249069 H\n0.800170 0.323784 0.749069 H\n0.300170 0.176216 0.750931 H\n0.199830 0.676216 0.250931 H\n0.560505 0.777159 0.335608 H\n0.939495 0.277159 0.835608 H\n0.439495 0.222841 0.664392 H\n0.060505 0.722841 0.164392 H\n0.561746 0.859300 0.163774 H\n0.938254 0.359300 0.663774 H\n0.438254 0.140700 0.836226 H\n0.061746 0.640700 0.336226 H\n0.704948 0.153886 0.277091 H\n0.795052 0.653886 0.777091 H\n0.295052 0.846114 0.722909 H\n0.204948 0.346114 0.222909 H\n0.575756 0.115296 0.353492 H\n0.924244 0.615296 0.853492 H\n0.424244 0.884704 0.646508 H\n0.075756 0.384704 0.146508 H\n0.551366 0.173567 0.165556 H\n0.948634 0.673567 0.665556 H\n0.448634 0.826433 0.834444 H\n0.051366 0.326433 0.334444 H\n0.661346 0.945535 0.155556 Os\n0.838654 0.445535 0.655556 Os\n0.338654 0.054465 0.844444 Os\n0.161346 0.554465 0.344444 Os\n0.660953 0.845733 0.346090 Os\n0.839047 0.345733 0.846090 Os\n0.339047 0.154267 0.653910 Os\n0.160953 0.654267 0.153910 Os\n0.502907 0.894499 0.248271 Os\n0.997093 0.394499 0.748271 Os\n0.497093 0.105501 0.751729 Os\n0.002907 0.605501 0.251729 Os\n0.648720 0.236623 0.333771 Os\n0.851280 0.736623 0.833771 Os\n0.351280 0.763377 0.666229 Os\n0.148720 0.263377 0.166229 Os\n0.550221 0.320601 0.173563 Os\n0.949779 0.820601 0.673563 Os\n0.449779 0.679399 0.826437 Os\n0.050221 0.179399 0.326437 Os\n0.608619 0.072941 0.257090 Pt\n0.891381 0.572941 0.757090 Pt\n0.391381 0.927059 0.742910 Pt\n0.108619 0.427059 0.242910 Pt\n0.619289 0.064264 0.054469 C\n0.880711 0.564264 0.554469 C\n0.380711 0.935736 0.945531 C\n0.119289 0.435736 0.445531 C\n0.706096 0.846563 0.094824 C\n0.793904 0.346563 0.594824 C\n0.293904 0.153437 0.905176 C\n0.206096 0.653437 0.405176 C\n0.767511 0.027760 0.145936 C\n0.732489 0.527760 0.645936 C\n0.232489 0.972240 0.854064 C\n0.267511 0.472240 0.354064 C\n0.693263 0.681830 0.396890 C\n0.806737 0.181830 0.896890 C\n0.306737 0.318170 0.603110 C\n0.193263 0.818170 0.103110 C\n0.768697 0.909577 0.361948 C\n0.731303 0.409577 0.861948 C\n0.231303 0.090423 0.638052 C\n0.268697 0.590423 0.138052 C\n0.615405 0.863017 0.449041 C\n0.884595 0.363017 0.949041 C\n0.384595 0.136983 0.550959 C\n0.115405 0.636983 0.050959 C\n0.441210 0.005598 0.157209 C\n0.058790 0.505598 0.657209 C\n0.558790 0.994402 0.842791 C\n0.941210 0.494402 0.342791 C\n0.438703 0.926716 0.336999 C\n0.061297 0.426716 0.836999 C\n0.561297 0.073284 0.663001 C\n0.938703 0.573284 0.163001 C\n0.434912 0.761540 0.248913 C\n0.065088 0.261540 0.748913 C\n0.565088 0.238460 0.751087 C\n0.934912 0.738460 0.251087 C\n0.578123 0.309747 0.396714 C\n0.921877 0.809747 0.896714 C\n0.421877 0.690253 0.603286 C\n0.078123 0.190253 0.103286 C\n0.714952 0.148068 0.430640 C\n0.785048 0.648068 0.930640 C\n0.285048 0.851932 0.569360 C\n0.214952 0.351932 0.069360 C\n0.721682 0.372837 0.293789 C\n0.778318 0.872837 0.793789 C\n0.278318 0.627163 0.706211 C\n0.221682 0.127163 0.206211 C\n0.487564 0.352904 0.067954 C\n0.012436 0.852904 0.567954 C\n0.512436 0.647096 0.932046 C\n0.987564 0.147096 0.432046 C\n0.451106 0.266874 0.248785 C\n0.048894 0.766874 0.748785 C\n0.548894 0.733126 0.751215 C\n0.951106 0.233126 0.251215 C\n0.553310 0.475107 0.187007 C\n0.946690 0.975107 0.687007 C\n0.446690 0.524893 0.812993 C\n0.053310 0.024893 0.312993 C\n0.662315 0.335275 0.119120 C\n0.837685 0.835275 0.619120 C\n0.337685 0.664725 0.880880 C\n0.162315 0.164725 0.380880 C\n0.593508 0.137279 0.993087 O\n0.906492 0.637279 0.493087 O\n0.406492 0.862721 0.006913 O\n0.093508 0.362721 0.506913 O\n0.737659 0.790247 0.057921 O\n0.762341 0.290247 0.557921 O\n0.262341 0.209753 0.942079 O\n0.237659 0.709753 0.442079 O\n0.831185 0.079423 0.138041 O\n0.668815 0.579423 0.638041 O\n0.168815 0.920577 0.861959 O\n0.331185 0.420577 0.361959 O\n0.713375 0.582768 0.427602 O\n0.786625 0.082768 0.927602 O\n0.286625 0.417232 0.572398 O\n0.213375 0.917232 0.072398 O\n0.834138 0.947577 0.372736 O\n0.665862 0.447577 0.872736 O\n0.165862 0.052423 0.627264 O\n0.334138 0.552423 0.127264 O\n0.585706 0.874889 0.509922 O\n0.914294 0.374889 0.009922 O\n0.414294 0.125111 0.490078 O\n0.085706 0.625111 0.990078 O\n0.405565 0.073880 0.100044 O\n0.094435 0.573880 0.600044 O\n0.594435 0.926120 0.899956 O\n0.905565 0.426120 0.399956 O\n0.400883 0.945591 0.391231 O\n0.099117 0.445591 0.891231 O\n0.599117 0.054409 0.608769 O\n0.900883 0.554409 0.108769 O\n0.391982 0.681770 0.249879 O\n0.108018 0.181770 0.749879 O\n0.608018 0.318230 0.750121 O\n0.891982 0.818230 0.250121 O\n0.536249 0.352252 0.436971 O\n0.963751 0.852252 0.936971 O\n0.463751 0.647748 0.563029 O\n0.036249 0.147748 0.063029 O\n0.756872 0.094954 0.488989 O\n0.743128 0.594954 0.988989 O\n0.243128 0.905046 0.511011 O\n0.256872 0.405046 0.011011 O\n0.763329 0.458749 0.268510 O\n0.736671 0.958749 0.768510 O\n0.236671 0.541251 0.731490 O\n0.263329 0.041251 0.231490 O\n0.450518 0.370540 0.003803 O\n0.049482 0.870540 0.503803 O\n0.549482 0.629460 0.996197 O\n0.950518 0.129460 0.496197 O\n0.391743 0.231972 0.291370 O\n0.108257 0.731972 0.791370 O\n0.608257 0.768028 0.708630 O\n0.891743 0.268028 0.208630 O\n0.555159 0.568262 0.194596 O\n0.944841 0.068262 0.694596 O\n0.444841 0.431738 0.805404 O\n0.055159 0.931738 0.305404 O\n0.727702 0.338443 0.085937 O\n0.772298 0.838443 0.585937 O\n0.272298 0.661557 0.914063 O\n0.227702 0.161557 0.414063 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"H",
"Os",
"Pt",
"C",
"O"
],
"chemical_system": "C-H-O-Os-Pt",
"density": 3.6558140095177576,
"density_atomic": 0.06052675563010789,
"volume": 2907.8049561350044,
"volume_molar": 9.949551561631038,
"formula_full": "H24 Os20 Pt4 C64 O64",
"formula_reduced": "H6Os5Pt(CO)16",
"formula_anonymous": "AB5C6D16E16",
"energy": -1380.79181469,
"energy_per_atom": -7.845408038011363,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1336.82381469,
"band_gap": 3.566,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.878000Z",
"spacegroup": 14
},
{
"id": "mp-706605",
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{
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{
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