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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12183",
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"results": [
{
"id": "mp-696056",
"created_at": "2022-09-04T14:42:12.842639Z",
"structure_string": "K4 H8 Pt2 C12 S12 N12 O4\n1.0\n11.322091 0.000000 0.000000\n0.000000 7.414152 0.000000\n0.000000 1.959602 11.297948\nK H Pt C S N O\n4 8 2 12 12 12 4\ndirect\n0.346857 0.893654 0.499993 K\n0.846857 0.606346 0.500007 K\n0.653143 0.106346 0.500007 K\n0.153143 0.393654 0.499993 K\n0.408771 0.377965 0.450428 H\n0.908771 0.122035 0.549572 H\n0.591229 0.622035 0.549572 H\n0.091229 0.877965 0.450428 H\n0.423346 0.300881 0.584263 H\n0.923346 0.199119 0.415737 H\n0.576654 0.699119 0.415737 H\n0.076654 0.800881 0.584263 H\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.324563 0.563769 0.766224 C\n0.824563 0.936231 0.233776 C\n0.675437 0.436231 0.233776 C\n0.175437 0.063769 0.766224 C\n0.406508 0.654637 0.238572 C\n0.906508 0.845363 0.761428 C\n0.593492 0.345363 0.761428 C\n0.093492 0.154637 0.238572 C\n0.440537 0.169055 0.220524 C\n0.940537 0.330945 0.779476 C\n0.559463 0.830945 0.779476 C\n0.059463 0.669055 0.220524 C\n0.320962 0.624486 0.898696 S\n0.820962 0.875514 0.101304 S\n0.679038 0.375514 0.101304 S\n0.179038 0.124486 0.898696 S\n0.479240 0.743746 0.117003 S\n0.979240 0.756254 0.882997 S\n0.520760 0.256254 0.882997 S\n0.020760 0.243746 0.117003 S\n0.361177 0.292398 0.114087 S\n0.861177 0.207602 0.885913 S\n0.638823 0.707602 0.885913 S\n0.138823 0.792398 0.114087 S\n0.320462 0.530042 0.669595 N\n0.820462 0.969958 0.330405 N\n0.679538 0.469958 0.330405 N\n0.179538 0.030042 0.669595 N\n0.356827 0.601396 0.328485 N\n0.856827 0.898604 0.671515 N\n0.643173 0.398604 0.671515 N\n0.143173 0.101396 0.328485 N\n0.490000 0.075174 0.299001 N\n0.990000 0.424826 0.700999 N\n0.510000 0.924826 0.700999 N\n0.010000 0.575174 0.299001 N\n0.413439 0.262978 0.507425 O\n0.913439 0.237022 0.492575 O\n0.586561 0.737022 0.492575 O\n0.086561 0.762978 0.507425 O\n",
"nsites": 54,
"nelements": 7,
"elements": [
"K",
"H",
"Pt",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-Pt-S",
"density": 2.3035038105891847,
"density_atomic": 0.05693850523560103,
"volume": 948.3915985598491,
"volume_molar": 10.576569818757084,
"formula_full": "K4 H8 Pt2 C12 S12 N12 O4",
"formula_reduced": "K2H4PtC6S6(N3O)2",
"formula_anonymous": "AB2C2D4E6F6G6",
"energy": -348.15684253,
"energy_per_atom": -6.447348935740741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.04084253,
"band_gap": 1.5465,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.321000Z",
"spacegroup": 14
},
{
"id": "mp-1233282",
"created_at": "2022-09-04T14:40:06.856584Z",
"structure_string": "Mg1 Zn1 H20 Pt1 C4 N4 O12\n1.0\n-7.565705 0.009201 -0.003082\n0.009840 -7.988400 -0.008776\n3.781004 3.995037 7.338216\nMg Zn H Pt C N O\n1 1 20 1 4 4 12\ndirect\n0.391655 0.891074 0.782748 Mg\n0.008042 0.508495 0.016255 Zn\n0.454132 0.747268 0.128180 H\n0.675182 0.383482 0.130248 H\n0.292255 0.234860 0.803817 H\n0.510134 0.565555 0.800105 H\n0.656520 0.888817 0.311176 H\n0.656180 0.424392 0.312959 H\n0.301903 0.113846 0.614424 H\n0.308869 0.500083 0.612696 H\n0.674721 0.747817 0.127648 H\n0.454227 0.382458 0.130021 H\n0.507767 0.233863 0.798453 H\n0.290878 0.563595 0.798093 H\n0.948138 0.788965 0.898098 H\n0.950369 0.109463 0.898490 H\n0.059151 0.209562 0.115626 H\n0.056293 0.906740 0.115278 H\n0.923545 0.817527 0.635284 H\n0.712076 0.818054 0.635246 H\n0.292228 0.184354 0.369841 H\n0.077720 0.184284 0.369668 H\n0.567897 0.068379 0.135487 Pt\n0.926892 0.321069 0.643949 C\n0.717082 0.320637 0.643627 C\n0.300967 0.697807 0.394701 C\n0.093912 0.696747 0.394583 C\n0.586448 0.832044 0.171871 N\n0.586540 0.341970 0.173579 N\n0.373051 0.148035 0.749103 N\n0.375185 0.599731 0.747864 N\n0.079841 0.403049 0.802779 O\n0.722626 0.399226 0.802249 O\n0.300828 0.621930 0.241331 O\n0.940564 0.620167 0.241081 O\n0.933228 0.244544 0.495397 O\n0.562256 0.246761 0.494823 O\n0.452861 0.775471 0.550170 O\n0.097456 0.773597 0.549925 O\n0.001749 0.775752 0.009954 O\n0.008102 0.234931 0.010376 O\n0.857887 0.857886 0.715287 O\n0.145974 0.146073 0.291795 O\n",
"nsites": 43,
"nelements": 7,
"elements": [
"Mg",
"Zn",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O-Pt-Zn",
"density": 2.252111355245097,
"density_atomic": 0.09703331582521695,
"volume": 443.14676494673796,
"volume_molar": 6.206260920576489,
"formula_full": "Mg1 Zn1 H20 Pt1 C4 N4 O12",
"formula_reduced": "MgZnH20PtC4(NO3)4",
"formula_anonymous": "ABCD4E4F12G20",
"energy": -252.05377987,
"energy_per_atom": -5.8617158109302325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.36577987,
"band_gap": 1.2155,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.207000Z",
"spacegroup": 44
},
{
"id": "mp-1205154",
"created_at": "2022-09-04T14:39:58.471034Z",
"structure_string": "Ga2 Si6 P2 H60 C20 N4 Cl8\n1.0\n8.960557 0.000000 0.000000\n0.000000 13.348609 0.000000\n-1.932681 0.000000 11.381371\nGa Si P H C N Cl\n2 6 2 60 20 4 8\ndirect\n0.076066 0.002138 0.862006 Ga\n0.923934 0.502138 0.137994 Ga\n0.420471 0.912388 0.142156 Si\n0.579529 0.412388 0.857844 Si\n0.358872 0.162936 0.300968 Si\n0.641128 0.662936 0.699032 Si\n0.219443 0.974070 0.411734 Si\n0.780557 0.474070 0.588266 Si\n0.099893 0.997295 0.080147 P\n0.900107 0.497295 0.919853 P\n0.293571 0.746456 0.148819 H\n0.706429 0.246456 0.851181 H\n0.446630 0.743188 0.069016 H\n0.553370 0.243188 0.930984 H\n0.269526 0.792451 0.001375 H\n0.730474 0.292451 0.998625 H\n0.972963 0.096299 0.210879 H\n0.027037 0.596299 0.789121 H\n0.874824 0.091691 0.061576 H\n0.125176 0.591691 0.938424 H\n0.035994 0.171479 0.099089 H\n0.964006 0.671479 0.900911 H\n0.480129 0.966742 0.529658 H\n0.519871 0.466742 0.470342 H\n0.336567 0.953048 0.618369 H\n0.663433 0.453048 0.381631 H\n0.381589 0.073265 0.571154 H\n0.618411 0.573265 0.428846 H\n0.028983 0.100925 0.456284 H\n0.971017 0.600925 0.543716 H\n0.016014 0.986077 0.531061 H\n0.983986 0.486077 0.468939 H\n0.937560 0.995187 0.380128 H\n0.062440 0.495187 0.619872 H\n0.146334 0.253556 0.369953 H\n0.853666 0.753556 0.630047 H\n0.321926 0.315544 0.410415 H\n0.678074 0.815544 0.589585 H\n0.278732 0.210448 0.492990 H\n0.721268 0.710448 0.507010 H\n0.598220 0.118278 0.439845 H\n0.401780 0.618278 0.560155 H\n0.608971 0.237058 0.371973 H\n0.391029 0.737058 0.628027 H\n0.631071 0.126853 0.291903 H\n0.368929 0.626853 0.708097 H\n0.349745 0.179274 0.082679 H\n0.650255 0.679274 0.917321 H\n0.421877 0.287428 0.162362 H\n0.578123 0.787428 0.837638 H\n0.224728 0.266632 0.134583 H\n0.775272 0.766632 0.865417 H\n0.604305 0.964184 0.319602 H\n0.395695 0.464184 0.680398 H\n0.655802 0.850914 0.255045 H\n0.344198 0.350914 0.744955 H\n0.512896 0.849416 0.344072 H\n0.487104 0.349416 0.655928 H\n0.111252 0.818097 0.309138 H\n0.888748 0.318097 0.690862 H\n0.168510 0.801134 0.462131 H\n0.831490 0.301134 0.537869 H\n0.305925 0.800658 0.368696 H\n0.694075 0.300658 0.631304 H\n0.436553 0.987066 0.945985 H\n0.563447 0.487066 0.054015 H\n0.611784 0.936167 0.015310 H\n0.388216 0.436167 0.984690 H\n0.551017 0.054454 0.060796 H\n0.448983 0.554454 0.939204 H\n0.348144 0.787415 0.085006 C\n0.651856 0.287415 0.914994 C\n0.985601 0.100074 0.117879 C\n0.014399 0.600074 0.882121 C\n0.369553 0.994588 0.544074 C\n0.630447 0.494588 0.455926 C\n0.033129 0.019317 0.446802 C\n0.966871 0.519317 0.553198 C\n0.266778 0.241502 0.403903 C\n0.733222 0.741502 0.596097 C\n0.568607 0.159451 0.356863 C\n0.431393 0.659451 0.643137 C\n0.334453 0.228773 0.155639 C\n0.665547 0.728773 0.844361 C\n0.560313 0.893630 0.279195 C\n0.439687 0.393630 0.720805 C\n0.200567 0.836063 0.383284 C\n0.799433 0.336063 0.616716 C\n0.512310 0.979403 0.030640 C\n0.487690 0.479403 0.969360 C\n0.262603 0.990466 0.175047 N\n0.737397 0.490466 0.824953 N\n0.273002 0.040400 0.288376 N\n0.726998 0.540400 0.711624 N\n0.146432 0.862648 0.786193 Cl\n0.853568 0.362648 0.213807 Cl\n0.205988 0.130909 0.816541 Cl\n0.794012 0.630909 0.183459 Cl\n0.832743 0.024329 0.804304 Cl\n0.167257 0.524329 0.195696 Cl\n0.957780 0.877280 0.101221 Cl\n0.042220 0.377280 0.898779 Cl\n",
"nsites": 102,
"nelements": 7,
"elements": [
"Ga",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Ga-H-N-P-Si",
"density": 1.2322856152015151,
"density_atomic": 0.07492634927735689,
"volume": 1361.3368458994826,
"volume_molar": 8.037413831157954,
"formula_full": "Ga2 Si6 P2 H60 C20 N4 Cl8",
"formula_reduced": "GaSi3PH30C10(NCl2)2",
"formula_anonymous": "ABC2D3E4F10G30",
"energy": -522.86133344,
"energy_per_atom": -5.126091504313725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.50533344,
"band_gap": 3.1254,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0832909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.839000Z",
"spacegroup": 4
},
{
"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 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H\n0.323268 0.274513 0.475686 H\n0.176732 0.274513 0.975686 H\n0.676732 0.725487 0.524314 H\n0.823268 0.725487 0.024314 H\n0.375278 0.330908 0.555269 H\n0.124722 0.330908 0.055269 H\n0.624722 0.669092 0.444731 H\n0.875278 0.669092 0.944731 H\n0.283124 0.169484 0.591120 H\n0.216876 0.169484 0.091120 H\n0.716876 0.830516 0.408880 H\n0.783124 0.830516 0.908880 H\n0.359468 0.768248 0.182069 H\n0.140532 0.768248 0.682069 H\n0.640532 0.231752 0.817931 H\n0.859468 0.231752 0.317931 H\n0.334030 0.715815 0.099184 H\n0.165970 0.715815 0.599184 H\n0.665970 0.284185 0.900816 H\n0.834030 0.284185 0.400816 H\n0.433354 0.879142 0.018042 H\n0.066646 0.879142 0.518042 H\n0.566646 0.120858 0.981958 H\n0.933354 0.120858 0.481958 H\n0.391252 0.454750 0.226823 H\n0.108748 0.454750 0.726823 H\n0.608748 0.545250 0.773177 H\n0.891252 0.545250 0.273177 H\n0.462546 0.525438 0.130557 H\n0.037454 0.525438 0.630557 H\n0.537454 0.474562 0.869443 H\n0.962546 0.474562 0.369443 H\n0.490462 0.578825 0.220513 H\n0.009538 0.578825 0.720513 H\n0.509538 0.421175 0.779487 H\n0.990462 0.421175 0.279487 H\n0.277395 0.728760 0.378345 Ru\n0.222605 0.728760 0.878345 Ru\n0.722605 0.271240 0.621655 Ru\n0.777395 0.271240 0.121655 Ru\n0.437316 0.559134 0.181984 C\n0.062684 0.559134 0.681984 C\n0.562684 0.440866 0.818016 C\n0.937316 0.440866 0.318016 C\n0.398948 0.722189 0.552068 C\n0.101052 0.722189 0.052068 C\n0.601052 0.277811 0.447932 C\n0.898948 0.277811 0.947932 C\n0.396976 0.051996 0.398756 C\n0.103024 0.051996 0.898756 C\n0.603024 0.948004 0.601244 C\n0.896976 0.948004 0.101244 C\n0.079660 0.864857 0.267597 C\n0.420340 0.864857 0.767597 C\n0.920340 0.135143 0.732403 C\n0.579660 0.135143 0.232403 C\n0.145716 0.104070 0.319663 C\n0.354284 0.104070 0.819663 C\n0.854284 0.895930 0.680337 C\n0.645716 0.895930 0.180337 C\n0.137742 0.365649 0.495326 C\n0.362258 0.365649 0.995326 C\n0.862258 0.634351 0.504674 C\n0.637742 0.634351 0.004674 C\n0.313081 0.291134 0.535827 C\n0.186919 0.291134 0.035827 C\n0.686919 0.708866 0.464173 C\n0.813081 0.708866 0.964173 C\n0.324556 0.861121 0.461579 S\n0.175444 0.861121 0.961579 S\n0.675444 0.138879 0.538421 S\n0.824556 0.138879 0.038421 S\n0.141842 0.861135 0.360126 S\n0.358158 0.861135 0.860126 S\n0.858158 0.138865 0.639874 S\n0.641842 0.138865 0.139874 S\n0.236264 0.476014 0.506067 S\n0.263736 0.476014 0.006067 S\n0.763736 0.523986 0.493933 S\n0.736264 0.523986 0.993933 S\n0.385960 0.730476 0.135833 N\n0.114040 0.730476 0.635833 N\n0.614040 0.269524 0.864167 N\n0.885960 0.269524 0.364167 N\n0.235418 0.569896 0.292697 Cl\n0.264582 0.569896 0.792697 Cl\n0.764582 0.430104 0.707303 Cl\n0.735418 0.430104 0.207303 Cl\n0.428657 0.622010 0.380463 Cl\n0.071343 0.622010 0.880463 Cl\n0.571343 0.377990 0.619537 Cl\n0.928657 0.377990 0.119537 Cl\n0.322531 0.982987 0.233643 Cl\n0.177469 0.982987 0.733643 Cl\n0.677469 0.017013 0.766357 Cl\n0.822531 0.017013 0.266357 Cl\n0.439460 0.880374 0.076749 O\n0.060540 0.880374 0.576749 O\n0.560540 0.119626 0.923251 O\n0.939460 0.119626 0.423251 O\n0.255794 0.927772 0.502855 O\n0.244206 0.927772 0.002855 O\n0.744206 0.072228 0.497145 O\n0.755794 0.072228 0.997145 O\n0.079393 0.788401 0.439395 O\n0.420607 0.788401 0.939395 O\n0.920607 0.211599 0.560605 O\n0.579393 0.211599 0.060605 O\n0.223126 0.497499 0.588670 O\n0.276874 0.497499 0.088670 O\n0.776874 0.502501 0.411330 O\n0.723126 0.502501 0.911330 O\n",
"nsites": 172,
"nelements": 7,
"elements": [
"H",
"Ru",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ru-S",
"density": 1.7426096568180711,
"density_atomic": 0.09211228732714885,
"volume": 1867.2861676870477,
"volume_molar": 6.537825663379283,
"formula_full": "H96 Ru4 C28 S12 N4 Cl12 O16",
"formula_reduced": "H24RuC7S3NCl3O4",
"formula_anonymous": "ABC3D3E4F7G24",
"energy": -884.01117489,
"energy_per_atom": -5.139599854011628,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -864.2071748900001,
"band_gap": 2.7961,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.87e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.299000Z",
"spacegroup": 14
}
]
}