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=12190",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12188",
"results": [
{
"id": "mp-1196358",
"created_at": "2022-09-04T14:39:27.564721Z",
"structure_string": "P4 H120 Pt8 C40 I8 N4 Cl8\n1.0\n0.000000 -9.379853 0.000000\n-10.703903 0.000000 0.175461\n0.153260 0.000000 -25.575644\nP H Pt C I N Cl\n4 120 8 40 8 4 8\ndirect\n0.506891 0.657400 0.131295 P\n0.006891 0.342600 0.368705 P\n0.493109 0.342600 0.868705 P\n0.993109 0.657400 0.631295 P\n0.370677 0.576343 0.190938 H\n0.870677 0.423657 0.309062 H\n0.629323 0.423657 0.809062 H\n0.129323 0.576343 0.690938 H\n0.274315 0.998943 0.197363 H\n0.774315 0.001057 0.302637 H\n0.725685 0.001057 0.802637 H\n0.225685 0.998943 0.697363 H\n0.368368 0.918620 0.146101 H\n0.868368 0.081380 0.353899 H\n0.631632 0.081380 0.853899 H\n0.131632 0.918620 0.646101 H\n0.192075 0.975202 0.134735 H\n0.692075 0.024798 0.365265 H\n0.807925 0.024798 0.865265 H\n0.307925 0.975202 0.634735 H\n0.326004 0.881221 0.263072 H\n0.826004 0.118779 0.236928 H\n0.673996 0.118779 0.736928 H\n0.173996 0.881221 0.763072 H\n0.184435 0.791398 0.290171 H\n0.684434 0.208602 0.209829 H\n0.815566 0.208602 0.709829 H\n0.315565 0.791398 0.790171 H\n0.342013 0.713948 0.266909 H\n0.842013 0.286052 0.233091 H\n0.657987 0.286052 0.733091 H\n0.157987 0.713948 0.766909 H\n0.956692 0.823655 0.245499 H\n0.456692 0.176345 0.254501 H\n0.043308 0.176345 0.754501 H\n0.543308 0.823655 0.745499 H\n0.053804 0.963535 0.232382 H\n0.553804 0.036465 0.267618 H\n0.946196 0.036465 0.767618 H\n0.446196 0.963535 0.732382 H\n0.941842 0.894967 0.182790 H\n0.441842 0.105033 0.317210 H\n0.058158 0.105033 0.817210 H\n0.558158 0.894967 0.682790 H\n0.232694 0.348186 0.032895 H\n0.732694 0.651814 0.467105 H\n0.767306 0.651814 0.967105 H\n0.267306 0.348186 0.532895 H\n0.235939 0.511512 0.020021 H\n0.735939 0.488488 0.479979 H\n0.764061 0.488488 0.979979 H\n0.264061 0.511512 0.520021 H\n0.385763 0.438185 0.050880 H\n0.885763 0.561815 0.449120 H\n0.614237 0.561815 0.949120 H\n0.114237 0.438185 0.550880 H\n0.056539 0.274300 0.082884 H\n0.556539 0.725700 0.417116 H\n0.943461 0.725700 0.917116 H\n0.443461 0.274300 0.582884 H\n0.941288 0.355735 0.127869 H\n0.441288 0.644265 0.372131 H\n0.058712 0.644265 0.872131 H\n0.558712 0.355735 0.627869 H\n0.962817 0.410303 0.062238 H\n0.462817 0.589697 0.437762 H\n0.037183 0.589697 0.937762 H\n0.537183 0.410303 0.562238 H\n0.281692 0.247921 0.119361 H\n0.781692 0.752079 0.380638 H\n0.718308 0.752079 0.880638 H\n0.218308 0.247921 0.619362 H\n0.382686 0.349034 0.162501 H\n0.882686 0.650966 0.337499 H\n0.617314 0.650966 0.837499 H\n0.117314 0.349034 0.662501 H\n0.212464 0.290989 0.182418 H\n0.712464 0.709011 0.317582 H\n0.787536 0.709011 0.817582 H\n0.287536 0.290989 0.682418 H\n0.622800 0.710482 0.211830 H\n0.122800 0.289518 0.288170 H\n0.377200 0.289518 0.788170 H\n0.877200 0.710482 0.711830 H\n0.720405 0.764834 0.156923 H\n0.220405 0.235166 0.343077 H\n0.279595 0.235166 0.843077 H\n0.779595 0.764834 0.656923 H\n0.564544 0.848431 0.179115 H\n0.064544 0.151569 0.320885 H\n0.435456 0.151569 0.820885 H\n0.935456 0.848431 0.679115 H\n0.396495 0.692119 0.048623 H\n0.896495 0.307881 0.451377 H\n0.603505 0.307881 0.951377 H\n0.103505 0.692119 0.548623 H\n0.459149 0.834930 0.077621 H\n0.959149 0.165070 0.422379 H\n0.540851 0.165070 0.922379 H\n0.040851 0.834930 0.577621 H\n0.582907 0.730217 0.047276 H\n0.082907 0.269784 0.452724 H\n0.417093 0.269784 0.952724 H\n0.917093 0.730217 0.547276 H\n0.633060 0.474396 0.156447 H\n0.133060 0.525604 0.343553 H\n0.366940 0.525604 0.843553 H\n0.866940 0.474396 0.656447 H\n0.576757 0.461196 0.089407 H\n0.076757 0.538804 0.410593 H\n0.423243 0.538804 0.910593 H\n0.923243 0.461196 0.589407 H\n0.726367 0.557814 0.107348 H\n0.226367 0.442186 0.392652 H\n0.273633 0.442186 0.892652 H\n0.773633 0.557814 0.607348 H\n0.851524 0.146951 0.028083 H\n0.351524 0.853049 0.471917 H\n0.148476 0.853049 0.971917 H\n0.648476 0.146951 0.528083 H\n0.875760 0.017902 0.071951 H\n0.375760 0.982098 0.428049 H\n0.124240 0.982098 0.928049 H\n0.624240 0.017902 0.571951 H\n0.178524 0.766218 0.187090 Pt\n0.678524 0.233782 0.312910 Pt\n0.821476 0.233782 0.812910 Pt\n0.321476 0.766218 0.687090 Pt\n0.180096 0.481465 0.120014 Pt\n0.680096 0.518535 0.379986 Pt\n0.819904 0.518535 0.879986 Pt\n0.319904 0.481465 0.620014 Pt\n0.263261 0.934046 0.163704 C\n0.763261 0.065954 0.336296 C\n0.736739 0.065954 0.836296 C\n0.236739 0.934046 0.663704 C\n0.268533 0.791972 0.260296 C\n0.768533 0.208028 0.239704 C\n0.731467 0.208028 0.739704 C\n0.231467 0.791972 0.760296 C\n0.013853 0.875101 0.215354 C\n0.513853 0.124899 0.284646 C\n0.986147 0.124899 0.784646 C\n0.486147 0.875101 0.715354 C\n0.269212 0.440003 0.047615 C\n0.769212 0.559997 0.452385 C\n0.730788 0.559997 0.952385 C\n0.230788 0.440003 0.547615 C\n0.016213 0.366683 0.095382 C\n0.516213 0.633317 0.404618 C\n0.983787 0.633317 0.904618 C\n0.483787 0.366683 0.595382 C\n0.275265 0.323348 0.149135 C\n0.775265 0.676652 0.350865 C\n0.724735 0.676652 0.850865 C\n0.224735 0.323348 0.649135 C\n0.613292 0.756043 0.173965 C\n0.113292 0.243957 0.326035 C\n0.386708 0.243957 0.826035 C\n0.886708 0.756043 0.673965 C\n0.484499 0.736074 0.070384 C\n0.984499 0.263926 0.429616 C\n0.515501 0.263926 0.929616 C\n0.015501 0.736074 0.570384 C\n0.621015 0.524058 0.119579 C\n0.121015 0.475942 0.380421 C\n0.378985 0.475942 0.880421 C\n0.878985 0.524058 0.619579 C\n0.803506 0.063785 0.044874 C\n0.303506 0.936215 0.455126 C\n0.196494 0.936215 0.955126 C\n0.696494 0.063785 0.544874 C\n0.055892 0.709967 0.086848 I\n0.555892 0.290033 0.413152 I\n0.944108 0.290033 0.913152 I\n0.444108 0.709967 0.586848 I\n0.054152 0.538788 0.218773 I\n0.554152 0.461212 0.281227 I\n0.945848 0.461212 0.781227 I\n0.445848 0.538788 0.718773 I\n0.350546 0.621256 0.156373 N\n0.850546 0.378744 0.343627 N\n0.649454 0.378744 0.843627 N\n0.149454 0.621256 0.656373 N\n0.648365 0.110428 0.080235 Cl\n0.148365 0.889572 0.419765 Cl\n0.351635 0.889572 0.919765 Cl\n0.851635 0.110428 0.580235 Cl\n0.764772 0.956782 0.992762 Cl\n0.264772 0.043218 0.507238 Cl\n0.235228 0.043218 0.007238 Cl\n0.735228 0.956782 0.492762 Cl\n",
"nsites": 192,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"I",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-I-N-P-Pt",
"density": 2.3546584026874933,
"density_atomic": 0.07477890751518702,
"volume": 2567.56893594636,
"volume_molar": 8.053261220454377,
"formula_full": "P4 H120 Pt8 C40 I8 N4 Cl8",
"formula_reduced": "PH30Pt2C10I2NCl2",
"formula_anonymous": "ABC2D2E2F10G30",
"energy": -945.1811690000002,
"energy_per_atom": -4.922818588541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -935.793169,
"band_gap": 3.1727,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.063000Z",
"spacegroup": 14
},
{
"id": "mp-1204443",
"created_at": "2022-09-04T14:44:00.852538Z",
"structure_string": "P4 H72 Pt4 C24 S12 Br4 F24\n1.0\n25.031113 0.000000 0.000000\n0.000000 8.721959 0.000000\n0.000000 2.224818 8.687962\nP H Pt C S Br F\n4 72 4 24 12 4 24\ndirect\n0.337055 0.993735 0.027913 P\n0.837055 0.506265 0.972087 P\n0.662945 0.006265 0.972087 P\n0.162945 0.493735 0.027913 P\n0.487087 0.044540 0.669745 H\n0.987087 0.455460 0.330255 H\n0.512913 0.955460 0.330255 H\n0.012913 0.544540 0.669745 H\n0.526307 0.062976 0.832114 H\n0.026307 0.437024 0.167886 H\n0.473693 0.937024 0.167886 H\n0.973693 0.562976 0.832114 H\n0.453906 0.060870 0.843796 H\n0.953906 0.439130 0.156204 H\n0.546094 0.939130 0.156204 H\n0.046094 0.560870 0.843796 H\n0.423555 0.784944 0.559925 H\n0.923555 0.715056 0.440075 H\n0.576445 0.215056 0.440075 H\n0.076445 0.284944 0.559925 H\n0.355027 0.755360 0.513805 H\n0.855027 0.744640 0.486195 H\n0.644973 0.244640 0.486195 H\n0.144973 0.255360 0.513805 H\n0.371087 0.821986 0.683746 H\n0.871087 0.678014 0.316254 H\n0.628913 0.178014 0.316254 H\n0.128913 0.321986 0.683746 H\n0.504552 0.490937 0.848316 H\n0.004552 0.009063 0.151684 H\n0.495448 0.509063 0.151684 H\n0.995448 0.990937 0.848316 H\n0.464574 0.324690 0.950256 H\n0.964574 0.175310 0.049744 H\n0.535426 0.675310 0.049744 H\n0.035426 0.824690 0.950256 H\n0.535492 0.302483 0.926771 H\n0.035492 0.197517 0.073229 H\n0.464508 0.697517 0.073229 H\n0.964508 0.802483 0.926771 H\n0.319883 0.398534 0.871905 H\n0.819883 0.101466 0.128095 H\n0.680117 0.601466 0.128095 H\n0.180117 0.898534 0.871905 H\n0.312933 0.608179 0.853545 H\n0.812933 0.891821 0.146455 H\n0.687067 0.391821 0.146455 H\n0.187067 0.108179 0.853545 H\n0.294416 0.525522 0.696548 H\n0.794416 0.974478 0.303452 H\n0.705584 0.474478 0.303452 H\n0.205584 0.025522 0.696548 H\n0.360289 0.605074 0.191548 H\n0.860289 0.894926 0.808452 H\n0.639711 0.394926 0.808452 H\n0.139711 0.105074 0.191548 H\n0.364645 0.396223 0.197737 H\n0.864645 0.103777 0.802263 H\n0.635355 0.603777 0.802263 H\n0.135355 0.896223 0.197737 H\n0.300547 0.494636 0.181028 H\n0.800547 0.005364 0.818972 H\n0.699453 0.505364 0.818972 H\n0.199453 0.994636 0.181028 H\n0.289212 0.217047 0.586607 H\n0.789212 0.282953 0.413393 H\n0.710788 0.782953 0.413393 H\n0.210788 0.717047 0.586607 H\n0.261390 0.282365 0.394269 H\n0.761390 0.217635 0.605731 H\n0.738610 0.717635 0.605731 H\n0.238610 0.782365 0.394269 H\n0.323200 0.173242 0.424964 H\n0.823200 0.326758 0.575036 H\n0.676800 0.826758 0.575036 H\n0.176800 0.673242 0.424964 H\n0.412096 0.386853 0.567909 Pt\n0.912096 0.113147 0.432091 Pt\n0.587904 0.613147 0.432091 Pt\n0.087904 0.886853 0.567909 Pt\n0.488870 0.095928 0.769265 C\n0.988870 0.404072 0.230735 C\n0.511130 0.904072 0.230735 C\n0.011130 0.595928 0.769265 C\n0.383917 0.748241 0.607399 C\n0.883917 0.751759 0.392601 C\n0.616083 0.251759 0.392601 C\n0.116083 0.248241 0.607399 C\n0.499063 0.362443 0.874700 C\n0.999063 0.137557 0.125300 C\n0.500937 0.637557 0.125300 C\n0.000937 0.862443 0.874700 C\n0.322093 0.516661 0.792936 C\n0.822093 0.983339 0.207064 C\n0.677907 0.483339 0.207064 C\n0.177907 0.016661 0.792936 C\n0.340946 0.489102 0.228972 C\n0.840946 0.010898 0.771028 C\n0.659054 0.510898 0.771028 C\n0.159054 0.989102 0.228972 C\n0.297966 0.259091 0.463125 C\n0.797966 0.240909 0.536875 C\n0.702034 0.740909 0.536875 C\n0.202034 0.759091 0.463125 C\n0.492336 0.308077 0.694383 S\n0.992336 0.191923 0.305617 S\n0.507664 0.691923 0.305617 S\n0.007664 0.808077 0.694383 S\n0.390153 0.548678 0.726326 S\n0.890153 0.951322 0.273674 S\n0.609847 0.451322 0.273674 S\n0.109847 0.048678 0.726326 S\n0.332348 0.446266 0.434794 S\n0.832348 0.053734 0.565206 S\n0.667652 0.553734 0.565206 S\n0.167652 0.946266 0.434794 S\n0.442838 0.225785 0.392666 Br\n0.942838 0.274215 0.607334 Br\n0.557162 0.774215 0.607334 Br\n0.057162 0.725785 0.392666 Br\n0.384673 0.126004 0.020433 F\n0.884673 0.373996 0.979567 F\n0.615327 0.873996 0.979567 F\n0.115327 0.626004 0.020433 F\n0.381541 0.874074 0.978830 F\n0.881541 0.625926 0.021170 F\n0.618459 0.125926 0.021170 F\n0.118459 0.374074 0.978830 F\n0.290548 0.861531 0.033697 F\n0.790548 0.638469 0.966303 F\n0.709452 0.138469 0.966303 F\n0.209452 0.361531 0.033697 F\n0.293845 0.113181 0.076500 F\n0.793845 0.386819 0.923500 F\n0.706155 0.886819 0.923500 F\n0.206155 0.613181 0.076500 F\n0.324138 0.070593 0.844328 F\n0.824138 0.429407 0.155672 F\n0.675862 0.929407 0.155672 F\n0.175862 0.570593 0.844328 F\n0.350959 0.916011 0.210274 F\n0.850959 0.583989 0.789726 F\n0.649041 0.083989 0.789726 F\n0.149041 0.416011 0.210274 F\n",
"nsites": 144,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"S",
"Br",
"F"
],
"chemical_system": "Br-C-F-H-P-Pt-S",
"density": 2.1233590478228126,
"density_atomic": 0.07591898231254614,
"volume": 1896.758829131499,
"volume_molar": 7.932325456112969,
"formula_full": "P4 H72 Pt4 C24 S12 Br4 F24",
"formula_reduced": "PH18PtC6S3BrF6",
"formula_anonymous": "ABCD3E6F6G18",
"energy": -732.44949854,
"energy_per_atom": -5.086454850972222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -713.18949854,
"band_gap": 3.0185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.179000Z",
"spacegroup": 14
},
{
"id": "mp-1202301",
"created_at": "2022-09-04T14:40:07.413009Z",
"structure_string": "P4 H72 Pt4 C24 S12 Cl4 F24\n1.0\n25.112824 0.000000 0.000000\n0.000000 8.747135 0.000000\n0.000000 2.113189 8.564123\nP H Pt C S Cl F\n4 72 4 24 12 4 24\ndirect\n0.337890 0.985719 0.024295 P\n0.837890 0.514281 0.975705 P\n0.662110 0.014281 0.975705 P\n0.162110 0.485719 0.024295 P\n0.489420 0.046186 0.659241 H\n0.989420 0.453814 0.340759 H\n0.510580 0.953814 0.340759 H\n0.010580 0.546186 0.659241 H\n0.527707 0.064689 0.825985 H\n0.027707 0.435311 0.174015 H\n0.472293 0.935311 0.174015 H\n0.972293 0.564689 0.825985 H\n0.455582 0.058081 0.836320 H\n0.955582 0.441919 0.163680 H\n0.544418 0.941919 0.163680 H\n0.044418 0.558081 0.836320 H\n0.502813 0.490968 0.845896 H\n0.002813 0.009032 0.154104 H\n0.497187 0.509032 0.154104 H\n0.997187 0.990968 0.845896 H\n0.463758 0.324606 0.949001 H\n0.963758 0.175394 0.050999 H\n0.536242 0.675394 0.050999 H\n0.036242 0.824606 0.949001 H\n0.534693 0.305897 0.927278 H\n0.034693 0.194103 0.072722 H\n0.465307 0.694103 0.072722 H\n0.965307 0.805897 0.927278 H\n0.362742 0.588616 0.177948 H\n0.862742 0.911384 0.822052 H\n0.637258 0.411384 0.822052 H\n0.137258 0.088616 0.177948 H\n0.369879 0.380392 0.188262 H\n0.869879 0.119608 0.811738 H\n0.630121 0.619608 0.811738 H\n0.130121 0.880392 0.188262 H\n0.304975 0.472685 0.162200 H\n0.804975 0.027315 0.837800 H\n0.695025 0.527315 0.837800 H\n0.195025 0.972685 0.162200 H\n0.421896 0.781611 0.558895 H\n0.921896 0.718389 0.441105 H\n0.578104 0.218389 0.441105 H\n0.078104 0.281611 0.558895 H\n0.354813 0.750026 0.502672 H\n0.854813 0.749974 0.497328 H\n0.645187 0.249974 0.497328 H\n0.145187 0.250026 0.502672 H\n0.367214 0.813828 0.679489 H\n0.867214 0.686172 0.320511 H\n0.632786 0.186172 0.320511 H\n0.132786 0.313828 0.679489 H\n0.316060 0.392566 0.856462 H\n0.816060 0.107434 0.143538 H\n0.683940 0.607434 0.143538 H\n0.183940 0.892566 0.856462 H\n0.308961 0.600102 0.843808 H\n0.808961 0.899898 0.156192 H\n0.691039 0.399898 0.156192 H\n0.191039 0.100102 0.843808 H\n0.292954 0.522732 0.678397 H\n0.792954 0.977268 0.321603 H\n0.707046 0.477268 0.321603 H\n0.207046 0.022732 0.678397 H\n0.291124 0.201952 0.573945 H\n0.791124 0.298048 0.426055 H\n0.708876 0.798048 0.426055 H\n0.208876 0.701952 0.573945 H\n0.265392 0.262620 0.376160 H\n0.765392 0.237380 0.623840 H\n0.734608 0.737380 0.623840 H\n0.234608 0.762620 0.376160 H\n0.328015 0.160326 0.413517 H\n0.828015 0.339674 0.586483 H\n0.671985 0.839674 0.586483 H\n0.171985 0.660326 0.413517 H\n0.412287 0.382058 0.560532 Pt\n0.912287 0.117942 0.439468 Pt\n0.587713 0.617942 0.439468 Pt\n0.087713 0.882058 0.560532 Pt\n0.490200 0.096174 0.761675 C\n0.990200 0.403826 0.238325 C\n0.509800 0.903826 0.238325 C\n0.009800 0.596174 0.761675 C\n0.498174 0.363098 0.872769 C\n0.998174 0.136902 0.127231 C\n0.501826 0.636902 0.127231 C\n0.001826 0.863098 0.872769 C\n0.344537 0.472178 0.215515 C\n0.844537 0.027822 0.784485 C\n0.655463 0.527822 0.784485 C\n0.155463 0.972178 0.215515 C\n0.381952 0.742394 0.601411 C\n0.881952 0.757606 0.398589 C\n0.618048 0.257606 0.398589 C\n0.118048 0.242394 0.601411 C\n0.319223 0.510687 0.779890 C\n0.819223 0.989313 0.220110 C\n0.680777 0.489313 0.220110 C\n0.180777 0.010687 0.779890 C\n0.301228 0.243445 0.450145 C\n0.801228 0.256555 0.549855 C\n0.698772 0.756555 0.549855 C\n0.198772 0.743445 0.450145 C\n0.492538 0.307615 0.689663 S\n0.992538 0.192385 0.310337 S\n0.507462 0.692385 0.310337 S\n0.007462 0.807615 0.689663 S\n0.387855 0.543366 0.719985 S\n0.887855 0.956634 0.280015 S\n0.612145 0.456634 0.280015 S\n0.112145 0.043366 0.719985 S\n0.333093 0.433299 0.422815 S\n0.833093 0.066701 0.577185 S\n0.666907 0.566701 0.577185 S\n0.166907 0.933299 0.422815 S\n0.443161 0.228818 0.394517 Cl\n0.943161 0.271182 0.605483 Cl\n0.556839 0.771182 0.605483 Cl\n0.056839 0.728818 0.394517 Cl\n0.383579 0.869231 0.975685 F\n0.883579 0.630769 0.024315 F\n0.616421 0.130769 0.024315 F\n0.116421 0.369231 0.975685 F\n0.384331 0.119011 0.022614 F\n0.884331 0.380989 0.977386 F\n0.615669 0.880989 0.977386 F\n0.115669 0.619011 0.022614 F\n0.292513 0.852125 0.024252 F\n0.792513 0.647875 0.975748 F\n0.707487 0.147875 0.975748 F\n0.207487 0.352125 0.024252 F\n0.293367 0.101577 0.072398 F\n0.793367 0.398423 0.927602 F\n0.706633 0.898423 0.927602 F\n0.206633 0.601577 0.072398 F\n0.326413 0.063171 0.837870 F\n0.826413 0.436829 0.162130 F\n0.673587 0.936829 0.162130 F\n0.173587 0.563171 0.837870 F\n0.350274 0.907296 0.209720 F\n0.850274 0.592704 0.790280 F\n0.649726 0.092704 0.790280 F\n0.149726 0.407296 0.209720 F\n",
"nsites": 144,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"S",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-H-P-Pt-S",
"density": 1.983930225415507,
"density_atomic": 0.07654524434133768,
"volume": 1881.2403205333278,
"volume_molar": 7.867426398360569,
"formula_full": "P4 H72 Pt4 C24 S12 Cl4 F24",
"formula_reduced": "PH18PtC6S3ClF6",
"formula_anonymous": "ABCD3E6F6G18",
"energy": -734.8966062100001,
"energy_per_atom": -5.103448654236112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -715.31660621,
"band_gap": 3.2089,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.019434,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.124000Z",
"spacegroup": 14
},
{
"id": "mp-1197717",
"created_at": "2022-09-04T14:41:11.946301Z",
"structure_string": "Pr2 H16 C4 S4 I6 N8 O18\n1.0\n0.000000 8.085241 0.000000\n-8.160095 4.042620 -5.806044\n-9.139150 4.042620 7.177652\nPr H C S I N O\n2 16 4 4 6 8 18\ndirect\n0.615247 0.250000 0.750000 Pr\n0.384753 0.750000 0.250000 Pr\n0.135820 0.735271 0.758195 H\n0.629286 0.764729 0.741805 H\n0.864180 0.264729 0.241805 H\n0.370714 0.235271 0.258195 H\n0.046501 0.905670 0.771641 H\n0.723812 0.594330 0.728359 H\n0.953499 0.094330 0.228359 H\n0.276188 0.405670 0.271641 H\n0.941736 0.574793 0.904877 H\n0.421407 0.925207 0.595123 H\n0.058264 0.425207 0.095123 H\n0.578593 0.074793 0.404877 H\n0.768473 0.641382 0.019986 H\n0.429840 0.858618 0.480014 H\n0.231527 0.358618 0.980014 H\n0.570160 0.141382 0.519986 H\n0.920450 0.771122 0.900012 C\n0.591583 0.728878 0.599988 C\n0.079550 0.228878 0.099988 C\n0.408417 0.271122 0.400012 C\n0.775455 0.906533 0.981372 S\n0.663359 0.593467 0.518628 S\n0.224545 0.093467 0.018628 S\n0.336641 0.406533 0.481372 S\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.500000 I\n0.612487 0.970584 0.238680 I\n0.821751 0.529416 0.261320 I\n0.387513 0.029416 0.761320 I\n0.178249 0.470584 0.738680 I\n0.053131 0.802349 0.807954 N\n0.663434 0.697651 0.692046 N\n0.946869 0.197651 0.192046 N\n0.336566 0.302349 0.307954 N\n0.876849 0.654265 0.944478 N\n0.475593 0.845735 0.555522 N\n0.123151 0.345735 0.055522 N\n0.524407 0.154265 0.444478 N\n0.281184 0.250000 0.750000 O\n0.718816 0.750000 0.250000 O\n0.932485 0.131021 0.600997 O\n0.664503 0.368979 0.899003 O\n0.067515 0.868979 0.399003 O\n0.335497 0.631021 0.100997 O\n0.785531 0.035651 0.874540 O\n0.695722 0.464349 0.625460 O\n0.214469 0.964349 0.125460 O\n0.304278 0.535651 0.374540 O\n0.514132 0.365198 0.517195 O\n0.396525 0.134802 0.982805 O\n0.485868 0.634802 0.482805 O\n0.603475 0.865198 0.017195 O\n0.620403 0.063177 0.668427 O\n0.352007 0.436823 0.831573 O\n0.379597 0.936823 0.331573 O\n0.647993 0.563177 0.168427 O\n",
"nsites": 58,
"nelements": 7,
"elements": [
"Pr",
"H",
"C",
"S",
"I",
"N",
"O"
],
"chemical_system": "C-H-I-N-O-Pr-S",
"density": 3.009348932432343,
"density_atomic": 0.06426046596613917,
"volume": 902.5767107036229,
"volume_molar": 9.371455169922442,
"formula_full": "Pr2 H16 C4 S4 I6 N8 O18",
"formula_reduced": "PrH8C2S2I3N4O9",
"formula_anonymous": "AB2C2D3E4F8G9",
"energy": -325.34608391,
"energy_per_atom": -5.6094152398275865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.09208391,
"band_gap": 0.4975,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9924438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.223000Z",
"spacegroup": 15
},
{
"id": "mp-556621",
"created_at": "2022-09-04T14:40:33.508983Z",
"structure_string": "Rb1 Bi1 As6 H24 C8 S12 N2\n1.0\n9.987413 -5.022015 0.000000\n9.987413 5.022015 0.000000\n7.462171 0.000000 8.323765\nRb Bi As H C S N\n1 1 6 24 8 12 2\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.578209 0.195047 0.307424 As\n0.421791 0.804953 0.692576 As\n0.195047 0.307424 0.578209 As\n0.804953 0.692576 0.421791 As\n0.692576 0.421791 0.804953 As\n0.307424 0.578209 0.195047 As\n0.868788 0.988497 0.579020 H\n0.715272 0.668665 0.053888 H\n0.743957 0.832148 0.016591 H\n0.011503 0.420980 0.131212 H\n0.946112 0.284728 0.331335 H\n0.284728 0.331335 0.946112 H\n0.832194 0.768739 0.630023 H\n0.832148 0.016591 0.743957 H\n0.988497 0.579020 0.868788 H\n0.167806 0.231261 0.369977 H\n0.983409 0.256043 0.167852 H\n0.579020 0.868788 0.988497 H\n0.331335 0.946112 0.284728 H\n0.231261 0.369977 0.167806 H\n0.053888 0.715272 0.668665 H\n0.768739 0.630023 0.832194 H\n0.668665 0.053888 0.715272 H\n0.420980 0.131212 0.011503 H\n0.369977 0.167806 0.231261 H\n0.131212 0.011503 0.420980 H\n0.167852 0.983409 0.256043 H\n0.630023 0.832194 0.768739 H\n0.016591 0.743957 0.832148 H\n0.256043 0.167852 0.983409 H\n0.296012 0.205651 0.020388 C\n0.020388 0.296012 0.205651 C\n0.979612 0.703988 0.794349 C\n0.755878 0.755878 0.755878 C\n0.205651 0.020388 0.296012 C\n0.244122 0.244122 0.244122 C\n0.703988 0.794349 0.979612 C\n0.794349 0.979612 0.703988 C\n0.456328 0.173164 0.575283 S\n0.173164 0.575283 0.456328 S\n0.826836 0.424717 0.543672 S\n0.705894 0.169900 0.948817 S\n0.830100 0.051183 0.294106 S\n0.169900 0.948817 0.705894 S\n0.948817 0.705894 0.169900 S\n0.051183 0.294106 0.830100 S\n0.575283 0.456328 0.173164 S\n0.294106 0.830100 0.051183 S\n0.543672 0.826836 0.424717 S\n0.424717 0.543672 0.826836 S\n0.191658 0.191658 0.191658 N\n0.808342 0.808342 0.808342 N\n",
"nsites": 54,
"nelements": 7,
"elements": [
"Rb",
"Bi",
"As",
"H",
"C",
"S",
"N"
],
"chemical_system": "As-Bi-C-H-N-Rb-S",
"density": 2.539658253233232,
"density_atomic": 0.06467150070157038,
"volume": 834.9891283516906,
"volume_molar": 9.311892711117755,
"formula_full": "Rb1 Bi1 As6 H24 C8 S12 N2",
"formula_reduced": "RbBiAs6H24C8(S6N)2",
"formula_anonymous": "ABC2D6E8F12G24",
"energy": -271.97819306,
"energy_per_atom": -5.036633204814815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.22019306,
"band_gap": 1.9193,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.731000Z",
"spacegroup": 148
},
{
"id": "mp-1196770",
"created_at": "2022-09-04T14:46:12.336837Z",
"structure_string": "Rb8 Na4 Mn4 H24 C20 N22 O12\n1.0\n0.000000 0.000000 9.451316\n9.066426 8.742503 0.000000\n-9.066426 8.742503 0.000000\nRb Na Mn H C N O\n8 4 4 24 20 22 12\ndirect\n0.724420 0.304808 0.304808 Rb\n0.275580 0.695192 0.695192 Rb\n0.224420 0.195192 0.195192 Rb\n0.775580 0.804808 0.804808 Rb\n0.500000 0.271434 0.728566 Rb\n0.000000 0.771434 0.228566 Rb\n0.500000 0.728566 0.271434 Rb\n0.000000 0.228566 0.771434 Rb\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.672979 0.551651 0.551651 Mn\n0.327021 0.448349 0.448349 Mn\n0.172979 0.948349 0.948349 Mn\n0.827021 0.051651 0.051651 Mn\n0.740673 0.059522 0.643531 H\n0.259327 0.356469 0.940478 H\n0.240673 0.856469 0.440478 H\n0.759327 0.559522 0.143531 H\n0.259327 0.940478 0.356469 H\n0.740673 0.643531 0.059522 H\n0.759327 0.143531 0.559522 H\n0.240673 0.440478 0.856469 H\n0.696019 0.976319 0.320116 H\n0.303981 0.679884 0.023681 H\n0.196019 0.179884 0.523681 H\n0.803981 0.476319 0.820116 H\n0.303981 0.023681 0.679884 H\n0.696019 0.320116 0.976319 H\n0.803981 0.820116 0.476319 H\n0.196019 0.523681 0.179884 H\n0.550456 0.989454 0.266927 H\n0.449544 0.733073 0.010546 H\n0.050456 0.233073 0.510546 H\n0.949544 0.489454 0.766927 H\n0.449544 0.010546 0.733073 H\n0.550456 0.266927 0.989454 H\n0.949544 0.766927 0.489454 H\n0.050456 0.510546 0.233073 H\n0.871707 0.614276 0.614276 C\n0.128293 0.385724 0.385724 C\n0.371707 0.885724 0.885724 C\n0.628293 0.114276 0.114276 C\n0.749599 0.381137 0.565385 C\n0.250401 0.434615 0.618863 C\n0.249599 0.934615 0.118863 C\n0.750401 0.881137 0.065385 C\n0.250401 0.618863 0.434615 C\n0.749599 0.565385 0.381137 C\n0.750401 0.065385 0.881137 C\n0.249599 0.118863 0.934615 C\n0.596509 0.724146 0.545958 C\n0.403491 0.454042 0.275854 C\n0.096509 0.954042 0.775854 C\n0.903491 0.224146 0.045958 C\n0.403491 0.275854 0.454042 C\n0.596509 0.545958 0.724146 C\n0.903491 0.045958 0.224146 C\n0.096509 0.775854 0.954042 C\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.970284 0.655415 0.655415 N\n0.029716 0.344585 0.344585 N\n0.470284 0.844585 0.844585 N\n0.529716 0.155415 0.155415 N\n0.779328 0.291457 0.576393 N\n0.220672 0.423607 0.708543 N\n0.279328 0.923607 0.208543 N\n0.720672 0.791457 0.076393 N\n0.220672 0.708543 0.423607 N\n0.779328 0.576393 0.291457 N\n0.720672 0.076393 0.791457 N\n0.279328 0.208543 0.923607 N\n0.571739 0.815496 0.540635 N\n0.428261 0.459365 0.184504 N\n0.071739 0.959365 0.684504 N\n0.928261 0.315496 0.040635 N\n0.428261 0.184504 0.459365 N\n0.571739 0.540635 0.815496 N\n0.928261 0.040635 0.315496 N\n0.071739 0.684504 0.959365 N\n0.750000 0.065539 0.565539 O\n0.250000 0.434461 0.934461 O\n0.250000 0.934461 0.434461 O\n0.750000 0.565539 0.065539 O\n0.597159 0.953419 0.324823 O\n0.402841 0.675177 0.046581 O\n0.097159 0.175177 0.546581 O\n0.902841 0.453419 0.824823 O\n0.402841 0.046581 0.675177 O\n0.597159 0.324823 0.953419 O\n0.902841 0.824823 0.453419 O\n0.097159 0.546581 0.175177 O\n",
"nsites": 94,
"nelements": 7,
"elements": [
"Rb",
"Na",
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-Na-O-Rb",
"density": 1.9505953473964655,
"density_atomic": 0.0627384323722165,
"volume": 1498.2841688219735,
"volume_molar": 9.59880655651652,
"formula_full": "Rb8 Na4 Mn4 H24 C20 N22 O12",
"formula_reduced": "Rb4Na2Mn2H12C10N11O6",
"formula_anonymous": "A2B2C4D6E10F11G12",
"energy": -609.85993991,
"energy_per_atom": -6.487871701170213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.00193991,
"band_gap": 0.6684,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0612983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.379000Z",
"spacegroup": 64
},
{
"id": "mp-1220771",
"created_at": "2022-09-04T14:41:50.660409Z",
"structure_string": "Rb4 Nb6 C6 S6 N6 Cl12 O4\n1.0\n8.998877 -0.020218 -1.422334\n-3.220180 10.501483 -5.136319\n-0.050880 -0.091304 12.138089\nRb Nb C S N Cl O\n4 6 6 6 6 12 4\ndirect\n0.993325 0.376377 0.147695 Rb\n0.006675 0.623623 0.852305 Rb\n0.481213 0.231929 0.263468 Rb\n0.518787 0.768072 0.736532 Rb\n0.794145 0.847637 0.454353 Nb\n0.205855 0.152363 0.545647 Nb\n0.910252 0.135352 0.632457 Nb\n0.089748 0.864648 0.367543 Nb\n0.887584 0.032429 0.350751 Nb\n0.112416 0.967571 0.649249 Nb\n0.740225 0.080246 0.111331 C\n0.259775 0.919754 0.888669 C\n0.483335 0.610878 0.394600 C\n0.516665 0.389122 0.605400 C\n0.779672 0.346530 0.844572 C\n0.220328 0.653470 0.155428 C\n0.683433 0.103706 0.993121 S\n0.316567 0.896294 0.006879 S\n0.270859 0.548024 0.046394 S\n0.729141 0.451976 0.953606 S\n0.339410 0.498665 0.377307 S\n0.660590 0.501335 0.622693 S\n0.779158 0.065908 0.201870 N\n0.220842 0.934092 0.798130 N\n0.819515 0.269306 0.764014 N\n0.180485 0.730694 0.235986 N\n0.590530 0.696980 0.412609 N\n0.409470 0.303020 0.587391 N\n0.663973 0.981057 0.598803 Cl\n0.336027 0.018943 0.401197 Cl\n0.771456 0.191318 0.481755 Cl\n0.228544 0.808682 0.518245 Cl\n0.869094 0.674396 0.298580 Cl\n0.130906 0.325604 0.701420 Cl\n0.104359 0.211034 0.384750 Cl\n0.895641 0.788966 0.615250 Cl\n0.639559 0.864385 0.279462 Cl\n0.360441 0.135615 0.720538 Cl\n0.976769 0.885134 0.182400 Cl\n0.023231 0.114866 0.817600 Cl\n0.836635 0.411461 0.349689 O\n0.163365 0.588539 0.650311 O\n0.155254 0.179606 0.114587 O\n0.844746 0.820394 0.885413 O\n",
"nsites": 44,
"nelements": 7,
"elements": [
"Rb",
"Nb",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-Nb-O-Rb-S",
"density": 2.5285436464729205,
"density_atomic": 0.0385669098926841,
"volume": 1140.8743952376265,
"volume_molar": 15.614786812729228,
"formula_full": "Rb4 Nb6 C6 S6 N6 Cl12 O4",
"formula_reduced": "Rb2Nb3C3S3N3(Cl3O)2",
"formula_anonymous": "A2B2C3D3E3F3G6",
"energy": -273.58261287,
"energy_per_atom": -6.217786656136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.28261287,
"band_gap": 0.09,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.731000Z",
"spacegroup": 2
},
{
"id": "mp-565400",
"created_at": "2022-09-04T14:45:17.710961Z",
"structure_string": "Re4 As4 C20 S4 N4 O20 F28\n1.0\n6.822869 0.000000 0.000000\n0.000000 11.366891 0.000000\n0.000000 0.000000 17.549443\nRe As C S N O F\n4 4 20 4 4 20 28\ndirect\n0.768450 0.466786 0.129289 Re\n0.231550 0.966786 0.370711 Re\n0.731550 0.533214 0.629289 Re\n0.268450 0.033214 0.870711 Re\n0.783871 0.003346 0.630558 As\n0.716129 0.996654 0.130558 As\n0.216129 0.503346 0.869442 As\n0.283871 0.496654 0.369442 As\n0.841211 0.398654 0.693694 C\n0.530010 0.948959 0.871489 C\n0.839513 0.373807 0.222228 C\n0.158789 0.898654 0.806306 C\n0.501634 0.886059 0.373078 C\n0.498366 0.386059 0.126922 C\n0.969990 0.051041 0.371489 C\n0.889053 0.336703 0.064075 C\n0.469990 0.448959 0.628511 C\n0.110947 0.836703 0.435925 C\n0.389053 0.163297 0.935925 C\n0.610947 0.663297 0.564075 C\n0.341211 0.101346 0.306306 C\n0.339513 0.126193 0.777772 C\n0.658789 0.601346 0.193694 C\n0.001634 0.613941 0.626922 C\n0.160487 0.873807 0.277772 C\n0.030010 0.551041 0.128511 C\n0.998366 0.113941 0.873078 C\n0.660487 0.626193 0.722228 C\n0.200752 0.867443 0.034775 S\n0.299248 0.132557 0.534775 S\n0.799248 0.367443 0.465225 S\n0.700752 0.632557 0.965225 S\n0.307649 0.056188 0.469179 N\n0.192351 0.943812 0.969179 N\n0.807649 0.443812 0.530821 N\n0.692351 0.556188 0.030821 N\n0.962700 0.265417 0.027615 O\n0.898508 0.322785 0.730604 O\n0.177113 0.600485 0.127588 O\n0.624348 0.683089 0.774877 O\n0.124348 0.816911 0.225123 O\n0.347711 0.340797 0.125737 O\n0.822887 0.100485 0.372412 O\n0.652289 0.840797 0.374263 O\n0.537300 0.734583 0.527615 O\n0.601492 0.677215 0.230604 O\n0.152289 0.659203 0.625737 O\n0.322887 0.399515 0.627588 O\n0.375652 0.183089 0.725123 O\n0.462700 0.234583 0.972385 O\n0.875652 0.316911 0.274877 O\n0.101492 0.822785 0.769396 O\n0.677113 0.899515 0.872412 O\n0.037300 0.765417 0.472385 O\n0.847711 0.159203 0.874263 O\n0.398508 0.177215 0.269396 O\n0.167781 0.351050 0.857516 F\n0.470484 0.473253 0.877231 F\n0.970484 0.026747 0.122769 F\n0.108308 0.226716 0.532871 F\n0.038474 0.032873 0.640015 F\n0.891692 0.726716 0.967129 F\n0.769982 0.845666 0.116877 F\n0.461526 0.967127 0.140015 F\n0.391692 0.773284 0.032871 F\n0.810936 0.987559 0.530277 F\n0.529516 0.973253 0.622769 F\n0.667781 0.148950 0.142484 F\n0.689064 0.012441 0.030277 F\n0.608308 0.273284 0.467129 F\n0.832219 0.851050 0.642484 F\n0.332219 0.648950 0.357516 F\n0.259178 0.478358 0.269570 F\n0.759178 0.021642 0.730430 F\n0.740822 0.978358 0.230430 F\n0.730018 0.154334 0.616877 F\n0.538474 0.467127 0.359985 F\n0.310936 0.512441 0.469723 F\n0.029516 0.526747 0.377231 F\n0.189064 0.487559 0.969723 F\n0.230018 0.345666 0.383123 F\n0.240822 0.521642 0.769570 F\n0.961526 0.532873 0.859985 F\n0.269982 0.654334 0.883123 F\n",
"nsites": 84,
"nelements": 7,
"elements": [
"Re",
"As",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "As-C-F-N-O-Re-S",
"density": 2.8316815120713503,
"density_atomic": 0.06171734297623246,
"volume": 1361.0436864132123,
"volume_molar": 9.757615071535314,
"formula_full": "Re4 As4 C20 S4 N4 O20 F28",
"formula_reduced": "ReAsC5SNO5F7",
"formula_anonymous": "ABCDE5F5G7",
"energy": -582.84943037,
"energy_per_atom": -6.938683694880953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -554.72943037,
"band_gap": 2.2391,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.020867,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.786000Z",
"spacegroup": 19
},
{
"id": "mp-1209817",
"created_at": "2022-09-04T14:47:08.916909Z",
"structure_string": "Re4 H4 C4 S4 N8 Cl12 O4\n1.0\n7.844242 0.000000 0.000000\n0.000000 11.363811 0.000000\n0.000000 0.000000 11.737821\nRe H C S N Cl O\n4 4 4 4 8 12 4\ndirect\n0.301898 0.154123 0.656140 Re\n0.698102 0.845877 0.156140 Re\n0.698102 0.654123 0.656140 Re\n0.301898 0.345877 0.156140 Re\n0.266445 0.218841 0.527050 H\n0.733555 0.781159 0.027050 H\n0.733555 0.718841 0.527050 H\n0.266445 0.281159 0.027050 H\n0.155702 0.529831 0.933314 C\n0.844298 0.470169 0.433314 C\n0.844298 0.029831 0.933314 C\n0.155702 0.970169 0.433314 C\n0.074579 0.080100 0.498412 S\n0.925421 0.919900 0.998412 S\n0.925421 0.580100 0.498412 S\n0.074579 0.419900 0.998412 S\n0.187496 0.593409 0.833346 N\n0.812504 0.406591 0.333346 N\n0.812504 0.093409 0.833346 N\n0.187496 0.906591 0.333346 N\n0.262676 0.627886 0.925492 N\n0.737324 0.372114 0.425492 N\n0.737324 0.127886 0.925492 N\n0.262676 0.872114 0.425492 N\n0.520615 0.076127 0.548549 Cl\n0.479385 0.923873 0.048549 Cl\n0.479385 0.576127 0.548549 Cl\n0.520615 0.423873 0.048549 Cl\n0.484346 0.282700 0.738680 Cl\n0.515654 0.717300 0.238680 Cl\n0.515654 0.782700 0.738680 Cl\n0.484346 0.217300 0.238680 Cl\n0.075764 0.275578 0.702255 Cl\n0.924236 0.724422 0.202255 Cl\n0.924236 0.775578 0.702255 Cl\n0.075764 0.224422 0.202255 Cl\n0.246374 0.028519 0.730562 O\n0.753626 0.971481 0.230562 O\n0.753626 0.528519 0.730562 O\n0.246374 0.471481 0.230562 O\n",
"nsites": 40,
"nelements": 7,
"elements": [
"Re",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Re-S",
"density": 2.4228472991690695,
"density_atomic": 0.038229403660009646,
"volume": 1046.3150394847123,
"volume_molar": 15.752641117704739,
"formula_full": "Re4 H4 C4 S4 N8 Cl12 O4",
"formula_reduced": "ReHCSN2Cl3O",
"formula_anonymous": "ABCDEF2G3",
"energy": -237.64784355,
"energy_per_atom": -5.94119608875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.91584355,
"band_gap": 0.7563,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9988624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.568000Z",
"spacegroup": 29
},
{
"id": "mp-720928",
"created_at": "2022-09-04T14:45:17.111070Z",
"structure_string": "Re4 H48 C8 S8 N16 Cl20 O12\n1.0\n7.176715 0.000000 0.000000\n0.000000 13.819335 0.000000\n0.000000 3.403850 16.262850\nRe H C S N Cl O\n4 48 8 8 16 20 12\ndirect\n0.756611 0.802713 0.979730 Re\n0.256611 0.197287 0.520270 Re\n0.243389 0.197287 0.020270 Re\n0.743389 0.802713 0.479730 Re\n0.209581 0.916519 0.820458 H\n0.709581 0.083481 0.679542 H\n0.790419 0.083481 0.179542 H\n0.290419 0.916519 0.320458 H\n0.318935 0.799577 0.830266 H\n0.818935 0.200423 0.669734 H\n0.681065 0.200423 0.169734 H\n0.181065 0.799577 0.330266 H\n0.091991 0.994353 0.689332 H\n0.591991 0.005647 0.810668 H\n0.908009 0.005647 0.310668 H\n0.408009 0.994353 0.189332 H\n0.077568 0.925933 0.611698 H\n0.577568 0.074067 0.888302 H\n0.922432 0.074067 0.388302 H\n0.422432 0.925933 0.111698 H\n0.097711 0.460236 0.902291 H\n0.597711 0.539764 0.597709 H\n0.902289 0.539764 0.097709 H\n0.402289 0.460236 0.402291 H\n0.336259 0.488985 0.885711 H\n0.836259 0.511015 0.614289 H\n0.663741 0.511015 0.114289 H\n0.163741 0.488985 0.385711 H\n0.874811 0.567731 0.815881 H\n0.374811 0.432269 0.684119 H\n0.125189 0.432269 0.184119 H\n0.625189 0.567731 0.315881 H\n0.965175 0.661610 0.736675 H\n0.465175 0.338390 0.763325 H\n0.034825 0.338390 0.263325 H\n0.534825 0.661610 0.236675 H\n0.605450 0.624171 0.935953 H\n0.105450 0.375829 0.564047 H\n0.394550 0.375829 0.064047 H\n0.894550 0.624171 0.435953 H\n0.485639 0.634215 0.013261 H\n0.985639 0.365785 0.486739 H\n0.514361 0.365785 0.986739 H\n0.014361 0.634215 0.513261 H\n0.659689 0.915259 0.651380 H\n0.159689 0.084741 0.848620 H\n0.340311 0.084741 0.348620 H\n0.840311 0.915259 0.151380 H\n0.540961 0.000608 0.601519 H\n0.040961 0.999392 0.898481 H\n0.459039 0.999392 0.398481 H\n0.959039 0.000608 0.101519 H\n0.198687 0.854371 0.719476 C\n0.698687 0.145629 0.780524 C\n0.801313 0.145629 0.280524 C\n0.301313 0.854371 0.219476 C\n0.158517 0.580049 0.810084 C\n0.658517 0.419951 0.689916 C\n0.841483 0.419951 0.189916 C\n0.341483 0.580049 0.310084 C\n0.248075 0.752370 0.672124 S\n0.748075 0.247630 0.827876 S\n0.751925 0.247630 0.327876 S\n0.251925 0.752370 0.172124 S\n0.358506 0.648479 0.764794 S\n0.858506 0.351521 0.735206 S\n0.641494 0.351521 0.235206 S\n0.141494 0.648479 0.264794 S\n0.245405 0.855978 0.795533 N\n0.745405 0.144022 0.704467 N\n0.754595 0.144022 0.204467 N\n0.254595 0.855978 0.295533 N\n0.112635 0.929110 0.670871 N\n0.612635 0.070890 0.829129 N\n0.887365 0.070890 0.329129 N\n0.387365 0.929110 0.170871 N\n0.198774 0.504710 0.870502 N\n0.698774 0.495290 0.629498 N\n0.801226 0.495290 0.129498 N\n0.301226 0.504710 0.370502 N\n0.987998 0.604577 0.785368 N\n0.487998 0.395423 0.714632 N\n0.012002 0.395423 0.214632 N\n0.512002 0.604577 0.285368 N\n0.738972 0.749311 0.125095 Cl\n0.238972 0.250689 0.374905 Cl\n0.261028 0.250689 0.874905 Cl\n0.761028 0.749311 0.625095 Cl\n0.733876 0.817188 0.835549 Cl\n0.233876 0.182812 0.664451 Cl\n0.266124 0.182812 0.164451 Cl\n0.766124 0.817188 0.335549 Cl\n0.456070 0.875822 0.982135 Cl\n0.956070 0.124178 0.517865 Cl\n0.543930 0.124178 0.017865 Cl\n0.043930 0.875822 0.482135 Cl\n0.994785 0.685185 0.981847 Cl\n0.494785 0.314815 0.518153 Cl\n0.005215 0.314815 0.018153 Cl\n0.505215 0.685185 0.481847 Cl\n0.648225 0.486738 0.893735 Cl\n0.148225 0.513262 0.606265 Cl\n0.351775 0.513262 0.106265 Cl\n0.851775 0.486738 0.393735 Cl\n0.887182 0.905471 0.978552 O\n0.387182 0.094529 0.521448 O\n0.112818 0.094529 0.021448 O\n0.612818 0.905471 0.478552 O\n0.562481 0.673023 0.968433 O\n0.062481 0.326977 0.531567 O\n0.437519 0.326977 0.031567 O\n0.937519 0.673023 0.468433 O\n0.602030 0.978621 0.654617 O\n0.102030 0.021379 0.845383 O\n0.397970 0.021379 0.345383 O\n0.897970 0.978621 0.154617 O\n",
"nsites": 116,
"nelements": 7,
"elements": [
"Re",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Re-S",
"density": 2.3380397800077506,
"density_atomic": 0.07191980282616338,
"volume": 1612.9076477084125,
"volume_molar": 8.37341110981082,
"formula_full": "Re4 H48 C8 S8 N16 Cl20 O12",
"formula_reduced": "ReH12C2S2N4Cl5O3",
"formula_anonymous": "AB2C2D3E4F5G12",
"energy": -644.2700287,
"energy_per_atom": -5.554051971551724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -613.9460287,
"band_gap": 2.2277,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.584000Z",
"spacegroup": 14
},
{
"id": "mp-720895",
"created_at": "2022-09-04T14:47:28.353254Z",
"structure_string": "Re4 H88 C16 S16 N32 Cl32 O12\n1.0\n9.072339 0.000000 0.000000\n0.000000 17.011088 0.000000\n0.000000 0.000000 17.794701\nRe H C S N Cl O\n4 88 16 16 32 32 12\ndirect\n0.340407 0.250000 0.561351 Re\n0.159593 0.250000 0.061351 Re\n0.659593 0.750000 0.438649 Re\n0.840407 0.750000 0.938649 Re\n0.905931 0.124405 0.471800 H\n0.594069 0.375595 0.971800 H\n0.094069 0.624405 0.528200 H\n0.405931 0.875595 0.028200 H\n0.094069 0.875595 0.528200 H\n0.405931 0.624405 0.028200 H\n0.905931 0.375595 0.471800 H\n0.594069 0.124405 0.971800 H\n0.891387 0.166547 0.564008 H\n0.608613 0.333453 0.064008 H\n0.108613 0.666547 0.435992 H\n0.391387 0.833453 0.935992 H\n0.108613 0.833453 0.435992 H\n0.391387 0.666547 0.935992 H\n0.891387 0.333453 0.564008 H\n0.608613 0.166547 0.064008 H\n0.828273 0.993789 0.453727 H\n0.671727 0.506211 0.953727 H\n0.171727 0.493789 0.546273 H\n0.328273 0.006211 0.046273 H\n0.171727 0.006211 0.546273 H\n0.328273 0.493789 0.046273 H\n0.828273 0.506211 0.453727 H\n0.671727 0.993789 0.953727 H\n0.754758 0.940878 0.530261 H\n0.745242 0.559122 0.030261 H\n0.245242 0.440878 0.469739 H\n0.254758 0.059122 0.969739 H\n0.245242 0.059122 0.469739 H\n0.254758 0.440878 0.969739 H\n0.754758 0.559122 0.530261 H\n0.745242 0.940878 0.030261 H\n0.341152 0.874231 0.689063 H\n0.158848 0.625769 0.189063 H\n0.658848 0.374231 0.310937 H\n0.841152 0.125769 0.810937 H\n0.658848 0.125769 0.310937 H\n0.841152 0.374231 0.810937 H\n0.341152 0.625769 0.689063 H\n0.158848 0.874231 0.189063 H\n0.517205 0.827494 0.700592 H\n0.982795 0.672506 0.200592 H\n0.482795 0.327494 0.299408 H\n0.017205 0.172506 0.799408 H\n0.482795 0.172506 0.299408 H\n0.017205 0.327494 0.799408 H\n0.517205 0.672506 0.700592 H\n0.982795 0.827494 0.200592 H\n0.333529 0.007179 0.654654 H\n0.166471 0.492821 0.154654 H\n0.666471 0.507179 0.345346 H\n0.833529 0.992821 0.845346 H\n0.666471 0.992821 0.345346 H\n0.833529 0.507179 0.845346 H\n0.333529 0.492821 0.654654 H\n0.166471 0.007179 0.154654 H\n0.499523 0.058056 0.640451 H\n0.000477 0.441944 0.140451 H\n0.500477 0.558056 0.359549 H\n0.999523 0.941944 0.859549 H\n0.500477 0.941944 0.359549 H\n0.999523 0.558056 0.859549 H\n0.499523 0.441944 0.640451 H\n0.000477 0.058056 0.140451 H\n0.612441 0.250000 0.637015 H\n0.887559 0.250000 0.137015 H\n0.387559 0.750000 0.362985 H\n0.112441 0.750000 0.862985 H\n0.485562 0.250000 0.702341 H\n0.014438 0.250000 0.202341 H\n0.514438 0.750000 0.297659 H\n0.985562 0.750000 0.797659 H\n0.523376 0.202962 0.808420 H\n0.976624 0.297038 0.308420 H\n0.476624 0.702962 0.191580 H\n0.023376 0.797038 0.691580 H\n0.476624 0.797038 0.191580 H\n0.023376 0.702962 0.691580 H\n0.523376 0.297038 0.808420 H\n0.976624 0.202962 0.308420 H\n0.171117 0.250000 0.740657 H\n0.328883 0.250000 0.240657 H\n0.828883 0.750000 0.259343 H\n0.671117 0.750000 0.759343 H\n0.244438 0.250000 0.820022 H\n0.255562 0.250000 0.320022 H\n0.755562 0.750000 0.179978 H\n0.744438 0.750000 0.679978 H\n0.821358 0.053342 0.552785 C\n0.678642 0.446658 0.052785 C\n0.178642 0.553342 0.447215 C\n0.321358 0.946658 0.947215 C\n0.178642 0.946658 0.447215 C\n0.321358 0.553342 0.947215 C\n0.821358 0.446658 0.552785 C\n0.678642 0.053342 0.052785 C\n0.519970 0.943195 0.671588 C\n0.980030 0.556805 0.171588 C\n0.480030 0.443195 0.328412 C\n0.019970 0.056805 0.828412 C\n0.480030 0.056805 0.328412 C\n0.019970 0.443195 0.828412 C\n0.519970 0.556805 0.671588 C\n0.980030 0.943195 0.171588 C\n0.774000 0.054372 0.650396 S\n0.726000 0.445628 0.150396 S\n0.226000 0.554372 0.349604 S\n0.274000 0.945628 0.849604 S\n0.226000 0.945628 0.349604 S\n0.274000 0.554372 0.849604 S\n0.774000 0.445628 0.650396 S\n0.726000 0.054372 0.150396 S\n0.716918 0.940177 0.671780 S\n0.783082 0.559823 0.171780 S\n0.283082 0.440177 0.328220 S\n0.216918 0.059823 0.828220 S\n0.283082 0.059823 0.328220 S\n0.216918 0.440177 0.828220 S\n0.716918 0.559823 0.671780 S\n0.783082 0.940177 0.171780 S\n0.880978 0.119109 0.528099 N\n0.619022 0.380891 0.028099 N\n0.119022 0.619109 0.471901 N\n0.380978 0.880891 0.971901 N\n0.119022 0.880891 0.471901 N\n0.380978 0.619109 0.971901 N\n0.880978 0.380891 0.528099 N\n0.619022 0.119109 0.028099 N\n0.801305 0.991124 0.509710 N\n0.698695 0.508876 0.009710 N\n0.198695 0.491124 0.490290 N\n0.301305 0.008876 0.990290 N\n0.198695 0.008876 0.490290 N\n0.301305 0.491124 0.990290 N\n0.801305 0.508876 0.509710 N\n0.698695 0.991124 0.009710 N\n0.454708 0.877382 0.691720 N\n0.045292 0.622618 0.191720 N\n0.545292 0.377382 0.308280 N\n0.954708 0.122618 0.808280 N\n0.545292 0.122618 0.308280 N\n0.954708 0.377382 0.808280 N\n0.454708 0.622618 0.691720 N\n0.045292 0.877382 0.191720 N\n0.446336 0.007282 0.653805 N\n0.053664 0.492718 0.153805 N\n0.553664 0.507282 0.346195 N\n0.946336 0.992718 0.846195 N\n0.553664 0.992718 0.346195 N\n0.946336 0.507282 0.846195 N\n0.446336 0.492718 0.653805 N\n0.053664 0.007282 0.153805 N\n0.213714 0.153120 0.632261 Cl\n0.286286 0.346880 0.132261 Cl\n0.786286 0.653120 0.367739 Cl\n0.713714 0.846880 0.867739 Cl\n0.786286 0.846880 0.367739 Cl\n0.713714 0.653120 0.867739 Cl\n0.213714 0.346880 0.632261 Cl\n0.286286 0.153120 0.132261 Cl\n0.481646 0.151030 0.502337 Cl\n0.018354 0.348970 0.002337 Cl\n0.518354 0.651030 0.497663 Cl\n0.981646 0.848970 0.997663 Cl\n0.518354 0.848970 0.497663 Cl\n0.981646 0.651030 0.997663 Cl\n0.481646 0.348970 0.502337 Cl\n0.018354 0.151030 0.002337 Cl\n0.159868 0.250000 0.465508 Cl\n0.340132 0.250000 0.965508 Cl\n0.840132 0.750000 0.534492 Cl\n0.659868 0.750000 0.034492 Cl\n0.611201 0.083754 0.845684 Cl\n0.888799 0.416246 0.345684 Cl\n0.388799 0.583754 0.154316 Cl\n0.111201 0.916246 0.654316 Cl\n0.388799 0.916246 0.154316 Cl\n0.111201 0.583754 0.654316 Cl\n0.611201 0.416246 0.845684 Cl\n0.888799 0.083754 0.345684 Cl\n0.832724 0.250000 0.654145 Cl\n0.667276 0.250000 0.154145 Cl\n0.167276 0.750000 0.345855 Cl\n0.332724 0.750000 0.845855 Cl\n0.502461 0.250000 0.645298 O\n0.997539 0.250000 0.145298 O\n0.497539 0.750000 0.354702 O\n0.002461 0.750000 0.854702 O\n0.472237 0.250000 0.788283 O\n0.027763 0.250000 0.288283 O\n0.527763 0.750000 0.211717 O\n0.972237 0.750000 0.711717 O\n0.148020 0.250000 0.794531 O\n0.351980 0.250000 0.294531 O\n0.851980 0.750000 0.205469 O\n0.648020 0.750000 0.705469 O\n",
"nsites": 200,
"nelements": 7,
"elements": [
"Re",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Re-S",
"density": 2.0034859395193028,
"density_atomic": 0.07282624863806597,
"volume": 2746.2625597257643,
"volume_molar": 8.269189849293229,
"formula_full": "Re4 H88 C16 S16 N32 Cl32 O12",
"formula_reduced": "ReH22C4S4N8Cl8O3",
"formula_anonymous": "AB3C4D4E8F8G22",
"energy": -1090.07564303,
"energy_per_atom": -5.45037821515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1042.58364303,
"band_gap": 1.2063,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9985131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.479000Z",
"spacegroup": 62
},
{
"id": "mp-707926",
"created_at": "2022-09-04T14:42:56.564191Z",
"structure_string": "Re2 H44 C8 S8 N16 Cl16 O6\n1.0\n5.804715 -6.881031 0.000000\n5.804715 6.881031 0.000000\n0.000000 0.000000 17.086162\nRe H C S N Cl O\n2 44 8 8 16 16 6\ndirect\n0.847213 0.152787 0.750000 Re\n0.152787 0.847213 0.250000 Re\n0.369246 0.916500 0.621537 H\n0.916500 0.369246 0.378463 H\n0.369246 0.916500 0.878463 H\n0.916500 0.369246 0.121537 H\n0.630754 0.083500 0.378463 H\n0.083500 0.630754 0.621537 H\n0.630754 0.083500 0.121537 H\n0.083500 0.630754 0.878463 H\n0.382420 0.096383 0.669811 H\n0.096383 0.382420 0.330189 H\n0.382420 0.096383 0.830189 H\n0.096383 0.382420 0.169811 H\n0.617580 0.903617 0.330189 H\n0.903617 0.617580 0.669811 H\n0.617580 0.903617 0.169811 H\n0.903617 0.617580 0.830189 H\n0.311346 0.899264 0.487543 H\n0.899264 0.311346 0.512457 H\n0.311346 0.899264 0.012457 H\n0.899264 0.311346 0.987543 H\n0.688654 0.100736 0.512457 H\n0.100736 0.688654 0.487543 H\n0.688654 0.100736 0.987543 H\n0.100736 0.688654 0.012457 H\n0.284404 0.061287 0.436313 H\n0.061287 0.284404 0.563687 H\n0.284404 0.061287 0.063687 H\n0.061287 0.284404 0.936313 H\n0.715596 0.938713 0.563687 H\n0.938713 0.715596 0.436313 H\n0.715596 0.938713 0.936313 H\n0.938713 0.715596 0.063687 H\n0.466152 0.307061 0.750000 H\n0.307061 0.466152 0.250000 H\n0.533848 0.692939 0.250000 H\n0.692939 0.533848 0.750000 H\n0.291169 0.284512 0.750000 H\n0.284512 0.291169 0.250000 H\n0.708831 0.715488 0.250000 H\n0.715488 0.708831 0.750000 H\n0.405088 0.594912 0.703882 H\n0.594912 0.405088 0.296118 H\n0.405088 0.594912 0.796118 H\n0.594912 0.405088 0.203882 H\n0.339443 0.091905 0.552496 C\n0.091905 0.339443 0.447504 C\n0.339443 0.091905 0.947504 C\n0.091905 0.339443 0.052496 C\n0.660557 0.908095 0.447504 C\n0.908095 0.660557 0.552496 C\n0.660557 0.908095 0.052496 C\n0.908095 0.660557 0.947504 C\n0.342592 0.291188 0.555769 S\n0.291188 0.342592 0.444231 S\n0.342592 0.291188 0.944231 S\n0.291188 0.342592 0.055769 S\n0.657408 0.708812 0.444231 S\n0.708812 0.657408 0.555769 S\n0.657408 0.708812 0.055769 S\n0.708812 0.657408 0.944231 S\n0.371466 0.031996 0.619173 N\n0.031996 0.371466 0.380827 N\n0.371466 0.031996 0.880827 N\n0.031996 0.371466 0.119173 N\n0.628534 0.968004 0.380827 N\n0.968004 0.628534 0.619173 N\n0.628534 0.968004 0.119173 N\n0.968004 0.628534 0.880827 N\n0.311726 0.013036 0.487085 N\n0.013036 0.311726 0.512915 N\n0.311726 0.013036 0.012915 N\n0.013036 0.311726 0.987085 N\n0.688274 0.986964 0.512915 N\n0.986964 0.688274 0.487085 N\n0.688274 0.986964 0.987085 N\n0.986964 0.688274 0.012915 N\n0.723632 0.276368 0.652709 Cl\n0.276368 0.723632 0.347291 Cl\n0.723632 0.276368 0.847291 Cl\n0.276368 0.723632 0.152709 Cl\n0.968243 0.031757 0.651150 Cl\n0.031757 0.968243 0.348850 Cl\n0.968243 0.031757 0.848850 Cl\n0.031757 0.968243 0.151150 Cl\n0.641728 0.945266 0.750000 Cl\n0.945266 0.641728 0.250000 Cl\n0.358272 0.054734 0.250000 Cl\n0.054734 0.358272 0.750000 Cl\n0.321123 0.678877 0.584124 Cl\n0.678877 0.321123 0.415876 Cl\n0.321123 0.678877 0.915876 Cl\n0.678877 0.321123 0.084124 Cl\n0.376276 0.228340 0.750000 O\n0.228340 0.376276 0.250000 O\n0.623724 0.771660 0.250000 O\n0.771660 0.623724 0.750000 O\n0.447887 0.552113 0.750000 O\n0.552113 0.447887 0.250000 O\n",
"nsites": 100,
"nelements": 7,
"elements": [
"Re",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Re-S",
"density": 2.0155307480482696,
"density_atomic": 0.07326407463096456,
"volume": 1364.9254495290613,
"volume_molar": 8.219773183970283,
"formula_full": "Re2 H44 C8 S8 N16 Cl16 O6",
"formula_reduced": "ReH22C4S4N8Cl8O3",
"formula_anonymous": "AB3C4D4E8F8G22",
"energy": -545.4145986999999,
"energy_per_atom": -5.4541459869999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.6685987,
"band_gap": 3.3911999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9623693,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.187000Z",
"spacegroup": 63
}
]
}