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=-nelements&page=23",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=21",
"results": [
{
"id": "mp-1212031",
"created_at": "2022-09-04T14:47:59.872722Z",
"structure_string": "K2 Ca2 Mg1 H2 S4 O16\n1.0\n6.963545 0.000000 0.000000\n-2.841062 6.391160 0.000000\n-2.256118 -2.710162 8.210823\nK Ca Mg H S O\n2 2 1 2 4 16\ndirect\n0.713435 0.481154 0.433600 K\n0.286565 0.518846 0.566400 K\n0.874697 0.136390 0.752325 Ca\n0.125303 0.863610 0.247675 Ca\n0.500000 0.000000 0.000000 Mg\n0.462222 0.666766 0.919060 H\n0.537778 0.333234 0.080940 H\n0.687183 0.946613 0.357829 S\n0.312817 0.053387 0.642171 S\n0.935110 0.687246 0.859469 S\n0.064890 0.312754 0.140531 S\n0.172310 0.870764 0.958186 O\n0.827690 0.129236 0.041814 O\n0.810529 0.771447 0.751345 O\n0.189471 0.228553 0.248655 O\n0.780611 0.828680 0.270438 O\n0.219389 0.171320 0.729562 O\n0.512459 0.972173 0.231073 O\n0.487541 0.027827 0.768927 O\n0.830626 0.623013 0.979375 O\n0.169374 0.376987 0.020625 O\n0.945975 0.503608 0.756336 O\n0.054025 0.496392 0.243664 O\n0.576034 0.821213 0.455611 O\n0.423966 0.178787 0.544389 O\n0.137919 0.829615 0.531796 O\n0.862081 0.170385 0.468204 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"K",
"Ca",
"Mg",
"H",
"S",
"O"
],
"chemical_system": "Ca-H-K-Mg-O-S",
"density": 2.585273496770229,
"density_atomic": 0.07388682374569264,
"volume": 365.42374717486774,
"volume_molar": 8.150493490865577,
"formula_full": "K2 Ca2 Mg1 H2 S4 O16",
"formula_reduced": "K2Ca2MgH2(SO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -167.19745096,
"energy_per_atom": -6.192498183703703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.20545096,
"band_gap": 2.4694000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.865000Z",
"spacegroup": 2
},
{
"id": "mp-775171",
"created_at": "2022-09-04T14:47:38.644122Z",
"structure_string": "Li4 Mn2 Cr1 Ni3 P6 O24\n1.0\n8.473544 0.000000 0.000000\n3.964970 7.578329 0.000000\n3.958597 2.443711 7.178580\nLi Mn Cr Ni P O\n4 2 1 3 6 24\ndirect\n0.251753 0.644652 0.854696 Li\n0.735484 0.359494 0.143024 Li\n0.359405 0.143265 0.736052 Li\n0.143623 0.734963 0.359213 Li\n0.984729 0.002866 0.996165 Mn\n0.511724 0.501146 0.495741 Mn\n0.144896 0.144526 0.148662 Cr\n0.855762 0.854769 0.853640 Ni\n0.644741 0.645943 0.644233 Ni\n0.353813 0.349934 0.354029 Ni\n0.952483 0.547673 0.251710 P\n0.548618 0.250366 0.953117 P\n0.251017 0.951628 0.549423 P\n0.751823 0.043385 0.457854 P\n0.452238 0.750864 0.043167 P\n0.048491 0.457460 0.752674 P\n0.885493 0.493554 0.699391 O\n0.693194 0.888277 0.484913 O\n0.951597 0.732190 0.082840 O\n0.463437 0.694971 0.892042 O\n0.987206 0.386243 0.191247 O\n0.758298 0.565200 0.405130 O\n0.739296 0.094071 0.930907 O\n0.544387 0.416857 0.766464 O\n0.811774 0.014395 0.611910 O\n0.402400 0.753612 0.569548 O\n0.909579 0.069052 0.257232 O\n0.614751 0.805790 0.002763 O\n0.386460 0.186942 0.990585 O\n0.097370 0.926612 0.744969 O\n0.596100 0.242710 0.431753 O\n0.188696 0.985763 0.389709 O\n0.432189 0.594633 0.241863 O\n0.253245 0.910952 0.071676 O\n0.246317 0.429436 0.595086 O\n0.033503 0.608208 0.810419 O\n0.523191 0.312494 0.107450 O\n0.068708 0.257322 0.911757 O\n0.314355 0.105001 0.523645 O\n0.107858 0.519784 0.316303 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Cr",
"Ni",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-Ni-O-P",
"density": 3.3700511077516064,
"density_atomic": 0.08677265828108181,
"volume": 460.974698624864,
"volume_molar": 6.940136304793773,
"formula_full": "Li4 Mn2 Cr1 Ni3 P6 O24",
"formula_reduced": "Li4Mn2CrNi3(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -299.11221291000004,
"energy_per_atom": -7.477805322750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.66621291,
"band_gap": 3.5709,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.161000Z",
"spacegroup": 1
},
{
"id": "mp-1209405",
"created_at": "2022-09-04T14:47:36.374378Z",
"structure_string": "Sr4 H24 C24 S8 N8 O28\n1.0\n0.112938 0.000000 6.965355\n7.706803 0.000000 -0.635283\n0.000000 23.657266 0.000000\nSr H C S N O\n4 24 24 8 8 28\ndirect\n0.206767 0.313881 0.303575 Sr\n0.793233 0.686119 0.696425 Sr\n0.293233 0.686119 0.803575 Sr\n0.706767 0.313881 0.196425 Sr\n0.376965 0.612800 0.208930 H\n0.623035 0.387200 0.791070 H\n0.123035 0.387200 0.708930 H\n0.876965 0.612800 0.291070 H\n0.477821 0.632651 0.269437 H\n0.522179 0.367349 0.730563 H\n0.022179 0.367349 0.769437 H\n0.977821 0.632651 0.230563 H\n0.006963 0.575243 0.383133 H\n0.993037 0.424757 0.616867 H\n0.493037 0.424757 0.883133 H\n0.506963 0.575243 0.116867 H\n0.202273 0.098031 0.829487 H\n0.797727 0.901969 0.170513 H\n0.297727 0.901969 0.329487 H\n0.702273 0.098031 0.670513 H\n0.424894 0.082087 0.835594 H\n0.575106 0.917913 0.164406 H\n0.075106 0.917913 0.335594 H\n0.924894 0.082087 0.664406 H\n0.223959 0.609323 0.398986 H\n0.776041 0.390677 0.601014 H\n0.276041 0.390677 0.898986 H\n0.723959 0.609323 0.101014 H\n0.430611 0.259543 0.464796 C\n0.569389 0.740457 0.535204 C\n0.069389 0.740457 0.964796 C\n0.930611 0.259543 0.035204 C\n0.187808 0.225918 0.167112 C\n0.812192 0.774082 0.832888 C\n0.312192 0.774082 0.667112 C\n0.687808 0.225918 0.332888 C\n0.082140 0.738248 0.067567 C\n0.917860 0.261752 0.932433 C\n0.417860 0.261752 0.567567 C\n0.582140 0.738248 0.432433 C\n0.100733 0.228899 0.005904 C\n0.899267 0.771101 0.994096 C\n0.399267 0.771101 0.505904 C\n0.600733 0.228899 0.494096 C\n0.139320 0.725181 0.128851 C\n0.860680 0.274819 0.871149 C\n0.360680 0.274819 0.628851 C\n0.639320 0.725181 0.371149 C\n0.118389 0.230270 0.107486 C\n0.881611 0.769730 0.892514 C\n0.381611 0.769730 0.607486 C\n0.618389 0.230270 0.392514 C\n0.251699 0.291941 0.513412 S\n0.748301 0.708059 0.486588 S\n0.248301 0.708059 0.013412 S\n0.751699 0.291941 0.986588 S\n0.282278 0.199302 0.053547 S\n0.717722 0.800698 0.946453 S\n0.217722 0.800698 0.553547 S\n0.782278 0.199302 0.446453 S\n0.441024 0.261080 0.407502 N\n0.558976 0.738920 0.592498 N\n0.058976 0.738920 0.907502 N\n0.941024 0.261080 0.092498 N\n0.594233 0.232170 0.551268 N\n0.405767 0.767830 0.448732 N\n0.905767 0.767830 0.051268 N\n0.094233 0.232170 0.948732 N\n0.186676 0.307345 0.638751 O\n0.813324 0.692655 0.361249 O\n0.313324 0.692655 0.138751 O\n0.686676 0.307345 0.861249 O\n0.364246 0.205058 0.174247 O\n0.635754 0.794942 0.825753 O\n0.135754 0.794942 0.674247 O\n0.864246 0.205058 0.325753 O\n0.009298 0.745980 0.164974 O\n0.990702 0.254020 0.835026 O\n0.490702 0.254020 0.664974 O\n0.509298 0.745980 0.335026 O\n0.129535 0.517919 0.385883 O\n0.870465 0.482081 0.614117 O\n0.370465 0.482081 0.885883 O\n0.629535 0.517919 0.114117 O\n0.305909 0.019265 0.823653 O\n0.694091 0.980735 0.176347 O\n0.194091 0.980735 0.323653 O\n0.805909 0.019265 0.676347 O\n0.428720 0.546529 0.240823 O\n0.571280 0.453471 0.759177 O\n0.071280 0.453471 0.740823 O\n0.928720 0.546529 0.259177 O\n0.063661 0.246525 0.205521 O\n0.936339 0.753475 0.794479 O\n0.436339 0.753475 0.705521 O\n0.563661 0.246525 0.294479 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Sr",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Sr",
"density": 1.9319561980593007,
"density_atomic": 0.07549341849021661,
"volume": 1271.6340300901977,
"volume_molar": 7.977040754592966,
"formula_full": "Sr4 H24 C24 S8 N8 O28",
"formula_reduced": "SrH6C6S2N2O7",
"formula_anonymous": "AB2C2D6E6F7",
"energy": -654.46708636,
"energy_per_atom": -6.817365482916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -628.31908636,
"band_gap": 2.7544,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.835000Z",
"spacegroup": 14
},
{
"id": "mp-759559",
"created_at": "2022-09-04T14:47:39.271030Z",
"structure_string": "Na6 Li2 Mn2 B2 P2 O14\n1.0\n0.234066 -0.000080 5.265523\n-0.000697 6.838661 -0.000077\n-9.631116 0.000975 -0.146965\nNa Li Mn B P O\n6 2 2 2 2 14\ndirect\n0.749406 0.250009 0.931459 Na\n0.215697 0.986500 0.781926 Na\n0.215694 0.513502 0.781954 Na\n0.784269 0.486612 0.218141 Na\n0.784251 0.013467 0.218165 Na\n0.250591 0.750037 0.068568 Na\n0.000254 0.000139 0.500108 Li\n0.000278 0.499852 0.500094 Li\n0.707099 0.749857 0.680121 Mn\n0.292706 0.250004 0.319782 Mn\n0.726461 0.750003 0.943397 B\n0.273553 0.250029 0.056494 B\n0.679831 0.249944 0.577925 P\n0.320128 0.750040 0.422074 P\n0.276705 0.249963 0.914897 O\n0.949875 0.749932 0.871695 O\n0.500273 0.749966 0.857852 O\n0.780149 0.065613 0.659769 O\n0.780223 0.434202 0.659791 O\n0.186203 0.749958 0.564829 O\n0.386942 0.250028 0.551337 O\n0.612979 0.749973 0.448586 O\n0.813879 0.250033 0.435208 O\n0.219688 0.565730 0.340218 O\n0.219701 0.934386 0.340221 O\n0.499736 0.250062 0.142107 O\n0.050084 0.250068 0.128213 O\n0.723352 0.750090 0.085068 O\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"B",
"P",
"O"
],
"chemical_system": "B-Li-Mn-Na-O-P",
"density": 2.727492727974949,
"density_atomic": 0.08079110023839803,
"volume": 346.5728269249673,
"volume_molar": 7.453965526190253,
"formula_full": "Na6 Li2 Mn2 B2 P2 O14",
"formula_reduced": "Na3LiMnBPO7",
"formula_anonymous": "ABCDE3F7",
"energy": -191.98560263,
"energy_per_atom": -6.856628665357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.03160263,
"band_gap": 2.4324000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0033922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.527000Z",
"spacegroup": 11
},
{
"id": "mp-1201788",
"created_at": "2022-09-04T14:47:59.951198Z",
"structure_string": "Na2 U2 Co1 H8 C12 O28\n1.0\n6.502846 0.029274 0.573983\n2.814104 7.134360 1.962943\n0.069263 -0.041576 13.005328\nNa U Co H C O\n2 2 1 8 12 28\ndirect\n0.747185 0.838437 0.791064 Na\n0.252815 0.161563 0.208936 Na\n0.763223 0.337473 0.803450 U\n0.236777 0.662527 0.196550 U\n0.500000 0.000000 0.500000 Co\n0.916100 0.852219 0.575546 H\n0.083900 0.147781 0.424454 H\n0.806242 0.060583 0.593692 H\n0.193758 0.939416 0.406308 H\n0.751033 0.978471 0.319080 H\n0.248967 0.021529 0.680920 H\n0.647873 0.193324 0.325582 H\n0.352127 0.806676 0.674418 H\n0.309217 0.249935 0.773947 C\n0.690783 0.750065 0.226053 C\n0.215252 0.455085 0.780759 C\n0.784748 0.544915 0.219241 C\n0.803389 0.386971 0.543579 C\n0.196611 0.613029 0.456421 C\n0.696630 0.590288 0.560613 C\n0.303370 0.409712 0.439387 C\n0.524367 0.589824 0.978807 C\n0.475633 0.410176 0.021194 C\n0.973518 0.932151 0.975157 C\n0.026482 0.067849 0.024843 C\n0.169384 0.176789 0.766670 O\n0.830616 0.823211 0.233330 O\n0.007288 0.528426 0.789871 O\n0.992712 0.471574 0.210129 O\n0.353492 0.533705 0.776051 O\n0.646508 0.466295 0.223949 O\n0.517485 0.169160 0.774724 O\n0.482515 0.830840 0.225276 O\n0.821976 0.261641 0.631969 O\n0.178024 0.738359 0.368031 O\n0.680703 0.598703 0.658244 O\n0.319297 0.401297 0.341756 O\n0.633141 0.728684 0.482907 O\n0.366859 0.271316 0.517093 O\n0.861084 0.355491 0.454805 O\n0.138916 0.644509 0.545195 O\n0.631152 0.599624 0.892058 O\n0.368848 0.400376 0.107942 O\n0.456525 0.713004 0.032551 O\n0.543475 0.286996 0.967449 O\n0.889115 0.999321 0.882363 O\n0.110885 0.000679 0.117637 O\n0.015924 0.767271 0.029070 O\n0.984076 0.232729 0.970930 O\n0.778082 0.944518 0.598141 O\n0.221918 0.055482 0.401859 O\n0.692595 0.064241 0.368058 O\n0.307405 0.935759 0.631942 O\n",
"nsites": 53,
"nelements": 6,
"elements": [
"Na",
"U",
"Co",
"H",
"C",
"O"
],
"chemical_system": "C-Co-H-Na-O-U",
"density": 3.2554575055352677,
"density_atomic": 0.08797015139237878,
"volume": 602.4770807043491,
"volume_molar": 6.8456637446706985,
"formula_full": "Na2 U2 Co1 H8 C12 O28",
"formula_reduced": "Na2U2CoH8(C3O7)4",
"formula_anonymous": "AB2C2D8E12F28",
"energy": -401.16709242,
"energy_per_atom": -7.569190423018869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.29309242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0003386,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.615000Z",
"spacegroup": 2
},
{
"id": "mp-1221128",
"created_at": "2022-09-04T14:47:29.464092Z",
"structure_string": "Na1 Ca3 Mg1 Fe1 Si4 O14\n1.0\n5.084402 0.000000 0.000000\n0.097017 7.887902 0.000000\n0.106581 0.059583 7.933427\nNa Ca Mg Fe Si O\n1 3 1 1 4 14\ndirect\n0.503351 0.822625 0.333399 Na\n0.496140 0.349370 0.180246 Ca\n0.513023 0.165370 0.652629 Ca\n0.491315 0.663512 0.831940 Ca\n0.999969 0.500531 0.500153 Mg\n0.003676 0.001109 0.000717 Fe\n0.939813 0.633841 0.134164 Si\n0.062836 0.144932 0.363668 Si\n0.935412 0.356923 0.855034 Si\n0.060459 0.862488 0.645822 Si\n0.257213 0.625747 0.122015 O\n0.747298 0.162748 0.365637 O\n0.251760 0.349651 0.850896 O\n0.745433 0.870243 0.666593 O\n0.794809 0.576123 0.308307 O\n0.197971 0.093858 0.179329 O\n0.782077 0.410172 0.682778 O\n0.219838 0.928020 0.816913 O\n0.198148 0.680178 0.604462 O\n0.787726 0.180136 0.918810 O\n0.224608 0.313296 0.421340 O\n0.801344 0.815151 0.073597 O\n0.175163 0.996067 0.497500 O\n0.810620 0.497910 0.994051 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-Mg-Na-O-Si",
"density": 2.9211099593353347,
"density_atomic": 0.07543085400185617,
"volume": 318.17218984965245,
"volume_molar": 7.9836571383002095,
"formula_full": "Na1 Ca3 Mg1 Fe1 Si4 O14",
"formula_reduced": "NaCa3MgFe(Si2O7)2",
"formula_anonymous": "ABCD3E4F14",
"energy": -183.28289653,
"energy_per_atom": -7.636787355416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.40889653,
"band_gap": 3.132000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.001316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.487000Z",
"spacegroup": 1
},
{
"id": "mp-1236434",
"created_at": "2022-09-04T14:47:28.981384Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.037972 4.317452 -0.000371\n-4.029744 -4.309507 0.001493\n-2.020243 2.156811 8.876700\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.455293 0.965575 0.167885 Sr\n0.877047 0.534023 0.167629 Sr\n0.089477 0.520360 0.789404 Sr\n0.620834 0.979663 0.790020 Sr\n0.120269 0.249970 0.260420 Li\n0.501056 0.484979 0.969158 Mn\n0.030061 0.015005 0.968861 Mn\n0.502475 0.249360 0.497768 Cu\n0.502018 0.749422 0.497204 Cu\n0.984081 0.251618 0.525885 Cu\n0.175278 0.014825 0.666857 S\n0.657448 0.486414 0.667313 S\n0.325587 0.495309 0.371169 S\n0.803987 0.003570 0.369848 S\n0.219950 0.249909 0.060146 O\n0.753841 0.750067 0.992291 O\n0.757983 0.250011 0.984045 O\n0.258730 0.749919 0.982668 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.570123565337172,
"density_atomic": 0.05826851950352113,
"volume": 308.9146618683571,
"volume_molar": 10.33515320332806,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -106.95428245,
"energy_per_atom": -5.941904580555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.85828245,
"band_gap": 0.3556999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0006331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.583000Z",
"spacegroup": 5
},
{
"id": "mp-1204695",
"created_at": "2022-09-04T14:47:29.476169Z",
"structure_string": "Tc3 H36 C12 S6 Cl12 O6\n1.0\n9.168869 0.000000 0.000000\n-0.219425 9.434004 0.000000\n-2.940181 -3.852020 13.615817\nTc H C S Cl O\n3 36 12 6 12 6\ndirect\n0.500000 0.500000 0.500000 Tc\n0.842473 0.795123 0.143985 Tc\n0.157527 0.204877 0.856015 Tc\n0.462845 0.830557 0.950797 H\n0.537155 0.169443 0.049203 H\n0.407930 0.693596 0.833575 H\n0.592070 0.306404 0.166425 H\n0.391186 0.647118 0.944830 H\n0.608814 0.352882 0.055170 H\n0.703319 0.416074 0.854940 H\n0.296681 0.583926 0.145060 H\n0.523808 0.414988 0.890029 H\n0.476192 0.585012 0.109971 H\n0.540681 0.467254 0.780704 H\n0.459319 0.532746 0.219296 H\n0.993357 0.338666 0.156136 H\n0.006643 0.661334 0.843864 H\n0.074367 0.346982 0.282955 H\n0.925633 0.653018 0.717045 H\n0.874253 0.348981 0.243231 H\n0.125747 0.651019 0.756769 H\n0.998595 0.736910 0.417175 H\n0.001405 0.263090 0.582825 H\n0.873765 0.572034 0.387909 H\n0.126235 0.427966 0.612091 H\n0.075245 0.566040 0.427015 H\n0.924755 0.433960 0.572985 H\n0.387467 0.990853 0.177927 H\n0.612533 0.009147 0.822073 H\n0.393097 0.877602 0.261887 H\n0.606903 0.122398 0.738113 H\n0.402061 0.076775 0.307065 H\n0.597939 0.923225 0.692935 H\n0.794993 0.988769 0.418674 H\n0.205007 0.011231 0.581326 H\n0.629488 0.079291 0.441317 H\n0.370512 0.920709 0.558683 H\n0.621538 0.878744 0.400146 H\n0.378462 0.121256 0.599854 H\n0.455528 0.713023 0.912549 C\n0.544472 0.286977 0.087451 C\n0.597422 0.467907 0.855637 C\n0.402578 0.532093 0.144363 C\n0.984029 0.381655 0.232748 C\n0.015971 0.618345 0.767252 C\n0.985098 0.617004 0.387545 C\n0.014902 0.382996 0.612455 C\n0.431821 0.982774 0.252749 C\n0.568179 0.017226 0.747251 C\n0.672798 0.982946 0.396780 C\n0.327202 0.017054 0.603220 C\n0.642007 0.656306 0.923823 S\n0.357993 0.343694 0.076177 S\n0.009191 0.578260 0.263708 S\n0.990809 0.421740 0.736292 S\n0.631252 0.995184 0.272697 S\n0.368748 0.004816 0.727303 S\n0.708594 0.677768 0.564933 Cl\n0.291406 0.322232 0.435067 Cl\n0.613211 0.379652 0.367304 Cl\n0.386789 0.620348 0.632696 Cl\n0.618866 0.345438 0.594695 Cl\n0.381134 0.654562 0.405305 Cl\n0.033164 0.717779 0.063986 Cl\n0.966836 0.282221 0.936014 Cl\n0.003969 0.949444 0.280141 Cl\n0.996031 0.050556 0.719859 Cl\n0.787881 0.980579 0.066539 Cl\n0.212119 0.019421 0.933461 Cl\n0.685791 0.646484 0.032366 O\n0.314209 0.353516 0.967634 O\n0.859238 0.619320 0.206158 O\n0.140762 0.380680 0.793842 O\n0.659928 0.839089 0.210612 O\n0.340072 0.160911 0.789388 O\n",
"nsites": 75,
"nelements": 6,
"elements": [
"Tc",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-S-Tc",
"density": 1.6753151190348043,
"density_atomic": 0.06368039282775115,
"volume": 1177.756553777349,
"volume_molar": 9.456820997146274,
"formula_full": "Tc3 H36 C12 S6 Cl12 O6",
"formula_reduced": "TcH12C4S2(Cl2O)2",
"formula_anonymous": "AB2C2D4E4F12",
"energy": -382.28355494,
"energy_per_atom": -5.097114065866666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.79355494,
"band_gap": 1.0245,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.2504927,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.238000Z",
"spacegroup": 2
},
{
"id": "mp-766427",
"created_at": "2022-09-04T14:46:10.402083Z",
"structure_string": "K4 Na2 Zn4 H10 C8 O28\n1.0\n11.153802 0.000000 0.000000\n0.000000 5.218737 0.000000\n0.000000 4.663186 10.660297\nK Na Zn H C O\n4 2 4 10 8 28\ndirect\n0.834706 0.039393 0.924117 K\n0.334706 0.960607 0.575883 K\n0.665294 0.039393 0.424117 K\n0.165294 0.960607 0.075883 K\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.603234 0.674249 0.794735 Zn\n0.103234 0.325751 0.705265 Zn\n0.896766 0.674249 0.294735 Zn\n0.396766 0.325751 0.205265 Zn\n0.000000 0.500000 0.000000 H\n0.308586 0.058818 0.815610 H\n0.331358 0.383980 0.768312 H\n0.831358 0.616020 0.731688 H\n0.808586 0.941182 0.684390 H\n0.500000 0.500000 0.500000 H\n0.191414 0.058818 0.315610 H\n0.168642 0.383980 0.268312 H\n0.668642 0.616020 0.231688 H\n0.691414 0.941182 0.184390 H\n0.372487 0.572477 0.934321 C\n0.075118 0.710056 0.819991 C\n0.575118 0.289944 0.680009 C\n0.872487 0.427523 0.565679 C\n0.127513 0.572477 0.434321 C\n0.424882 0.710056 0.319991 C\n0.924882 0.289944 0.180009 C\n0.627513 0.427523 0.065679 C\n0.620054 0.668938 0.969348 O\n0.332699 0.789827 0.947928 O\n0.046127 0.470700 0.911263 O\n0.062046 0.939396 0.836807 O\n0.407940 0.586559 0.824733 O\n0.615335 0.292593 0.783557 O\n0.789933 0.756397 0.756823 O\n0.289933 0.243603 0.743177 O\n0.115335 0.707407 0.716443 O\n0.907940 0.413441 0.675267 O\n0.562046 0.060604 0.663193 O\n0.546127 0.529300 0.588737 O\n0.832699 0.210173 0.552072 O\n0.120054 0.331062 0.530652 O\n0.879946 0.668938 0.469348 O\n0.167301 0.789827 0.447928 O\n0.453873 0.470700 0.411263 O\n0.437954 0.939396 0.336807 O\n0.092060 0.586559 0.324733 O\n0.884665 0.292593 0.283557 O\n0.710067 0.756397 0.256823 O\n0.210067 0.243603 0.243177 O\n0.384665 0.707407 0.216443 O\n0.592060 0.413441 0.175267 O\n0.937954 0.060604 0.163193 O\n0.953873 0.529300 0.088737 O\n0.667301 0.210173 0.052072 O\n0.379946 0.331062 0.030652 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"K",
"Na",
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-Na-O-Zn",
"density": 2.7246214825261927,
"density_atomic": 0.09024650270563113,
"volume": 620.5226609463477,
"volume_molar": 6.6729907303368945,
"formula_full": "K4 Na2 Zn4 H10 C8 O28",
"formula_reduced": "K2NaZn2H5(C2O7)2",
"formula_anonymous": "AB2C2D4E5F14",
"energy": -359.1602511,
"energy_per_atom": -6.4135759125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.9242511,
"band_gap": 4.3942,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001688,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.516000Z",
"spacegroup": 14
},
{
"id": "mp-1196721",
"created_at": "2022-09-04T14:46:10.602779Z",
"structure_string": "Co4 H80 I4 N24 Cl8 O16\n1.0\n7.180464 0.000000 0.000000\n0.000000 14.115566 0.000000\n-5.746032 0.000000 13.566578\nCo H I N Cl O\n4 80 4 24 8 16\ndirect\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.934003 0.326010 0.960889 H\n0.934003 0.173990 0.460889 H\n0.065997 0.673990 0.039111 H\n0.065997 0.826010 0.539111 H\n0.969834 0.336807 0.079070 H\n0.969834 0.163193 0.579070 H\n0.030166 0.663193 0.920930 H\n0.030166 0.836807 0.420930 H\n0.162176 0.339092 0.044055 H\n0.162176 0.160908 0.544055 H\n0.837824 0.660908 0.955945 H\n0.837824 0.839092 0.455945 H\n0.644454 0.428629 0.937773 H\n0.644454 0.071371 0.437773 H\n0.355546 0.571371 0.062227 H\n0.355546 0.928629 0.562227 H\n0.675459 0.480369 0.843278 H\n0.675459 0.019631 0.343278 H\n0.324541 0.519631 0.156722 H\n0.324541 0.980369 0.656722 H\n0.628251 0.544407 0.926141 H\n0.628251 0.955593 0.426141 H\n0.371749 0.455593 0.073859 H\n0.371749 0.044407 0.573859 H\n0.244780 0.617663 0.472840 H\n0.244780 0.882337 0.972840 H\n0.755220 0.382337 0.527160 H\n0.755220 0.117663 0.027160 H\n0.362513 0.557105 0.575346 H\n0.362513 0.942895 0.075346 H\n0.637487 0.442895 0.424654 H\n0.637487 0.057105 0.924654 H\n0.213198 0.647063 0.575342 H\n0.213198 0.852937 0.075342 H\n0.786802 0.352937 0.424658 H\n0.786802 0.147063 0.924658 H\n0.859279 0.472673 0.134971 H\n0.859279 0.027327 0.634971 H\n0.140721 0.527327 0.865029 H\n0.140721 0.972673 0.365029 H\n0.850113 0.495480 0.313775 H\n0.850113 0.004520 0.813775 H\n0.149887 0.504520 0.686225 H\n0.149887 0.995480 0.186225 H\n0.210863 0.447404 0.406796 H\n0.210863 0.052596 0.906796 H\n0.789137 0.552596 0.593204 H\n0.789137 0.947404 0.093204 H\n0.821426 0.582997 0.093256 H\n0.821426 0.917003 0.593256 H\n0.178574 0.417003 0.906744 H\n0.178574 0.082997 0.406744 H\n0.069304 0.355743 0.413057 H\n0.069304 0.144257 0.913057 H\n0.930696 0.644257 0.586943 H\n0.930696 0.855743 0.086943 H\n0.731869 0.577595 0.349226 H\n0.731869 0.922405 0.849226 H\n0.268131 0.422405 0.650774 H\n0.268131 0.077595 0.150774 H\n0.279309 0.384461 0.508373 H\n0.279309 0.115539 0.008373 H\n0.720691 0.615539 0.491627 H\n0.720691 0.884461 0.991627 H\n0.956118 0.602439 0.348149 H\n0.956118 0.897561 0.848149 H\n0.043882 0.397561 0.651851 H\n0.043882 0.102439 0.151851 H\n0.047257 0.548835 0.173314 H\n0.047257 0.951165 0.673314 H\n0.952743 0.451165 0.826686 H\n0.952743 0.048835 0.326686 H\n0.410229 0.247682 0.334330 H\n0.410229 0.252318 0.834330 H\n0.589771 0.752318 0.665670 H\n0.589771 0.747682 0.165670 H\n0.219733 0.265067 0.239159 H\n0.219733 0.234933 0.739159 H\n0.780267 0.734933 0.760841 H\n0.780267 0.765067 0.260841 H\n0.744502 0.275447 0.215867 I\n0.744502 0.224553 0.715867 I\n0.255498 0.724553 0.784133 I\n0.255498 0.775447 0.284133 I\n0.155219 0.412212 0.452556 N\n0.155219 0.087788 0.952556 N\n0.844781 0.587788 0.547444 N\n0.844781 0.912212 0.047444 N\n0.873697 0.550125 0.364421 N\n0.873697 0.949875 0.864421 N\n0.126303 0.449875 0.635579 N\n0.126303 0.050125 0.135579 N\n0.227936 0.590455 0.533934 N\n0.227936 0.909545 0.033934 N\n0.772064 0.409545 0.466066 N\n0.772064 0.090455 0.966066 N\n0.924975 0.528108 0.111715 N\n0.924975 0.971892 0.611715 N\n0.075025 0.471892 0.888285 N\n0.075025 0.028108 0.388285 N\n0.708056 0.486614 0.917747 N\n0.708056 0.013386 0.417747 N\n0.291944 0.513386 0.082253 N\n0.291944 0.986614 0.582253 N\n0.015944 0.362198 0.025342 N\n0.015944 0.137802 0.525342 N\n0.984056 0.637802 0.974658 N\n0.984056 0.862198 0.474658 N\n0.367193 0.547810 0.331171 Cl\n0.367193 0.952190 0.831171 Cl\n0.632807 0.452190 0.668829 Cl\n0.632807 0.047810 0.168829 Cl\n0.449791 0.319034 0.988336 Cl\n0.449791 0.180966 0.488336 Cl\n0.550209 0.680966 0.011664 Cl\n0.550209 0.819034 0.511664 Cl\n0.948072 0.242383 0.175461 O\n0.948072 0.257617 0.675461 O\n0.051928 0.757617 0.824539 O\n0.051928 0.742383 0.324539 O\n0.868228 0.256634 0.350012 O\n0.868228 0.243366 0.850012 O\n0.131772 0.743366 0.649988 O\n0.131772 0.756634 0.149988 O\n0.768276 0.404627 0.216215 O\n0.768276 0.095373 0.716215 O\n0.231724 0.595373 0.783785 O\n0.231724 0.904627 0.283785 O\n0.369792 0.268426 0.265595 O\n0.369792 0.231574 0.765595 O\n0.630208 0.731574 0.734405 O\n0.630208 0.768426 0.234405 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
"Co",
"H",
"I",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-I-N-O",
"density": 2.052654477581156,
"density_atomic": 0.09890489497316372,
"volume": 1375.0583329258016,
"volume_molar": 6.088819730948617,
"formula_full": "Co4 H80 I4 N24 Cl8 O16",
"formula_reduced": "CoH20IN6(ClO2)2",
"formula_anonymous": "ABC2D4E6F20",
"energy": -696.11173997,
"energy_per_atom": -5.11846867625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -664.99173997,
"band_gap": 3.4728,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5900748,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.178000Z",
"spacegroup": 14
},
{
"id": "mp-1179213",
"created_at": "2022-09-04T14:47:38.249023Z",
"structure_string": "Te4 H60 C20 N4 O4 F24\n1.0\n7.233282 0.000000 0.000000\n0.000000 8.045587 0.000000\n0.000000 0.119547 22.385586\nTe H C N O F\n4 60 20 4 4 24\ndirect\n0.575234 0.252740 0.382179 Te\n0.424766 0.747260 0.617821 Te\n0.075234 0.747260 0.117821 Te\n0.924766 0.252740 0.882179 Te\n0.976313 0.497108 0.607681 H\n0.712502 0.634696 0.954051 H\n0.112927 0.814801 0.749164 H\n0.297020 0.146590 0.032355 H\n0.797020 0.853410 0.467645 H\n0.723288 0.076441 0.120015 H\n0.513776 0.506393 0.716949 H\n0.053310 0.020742 0.425096 H\n0.986224 0.506393 0.216949 H\n0.197478 0.093927 0.637842 H\n0.478220 0.183017 0.184557 H\n0.287498 0.365304 0.045949 H\n0.697478 0.906073 0.862158 H\n0.299790 0.311781 0.154215 H\n0.281687 0.879463 0.958319 H\n0.781687 0.120537 0.541681 H\n0.798530 0.412840 0.560532 H\n0.946690 0.979258 0.574904 H\n0.799790 0.688219 0.345785 H\n0.138588 0.219734 0.271078 H\n0.298530 0.587160 0.939468 H\n0.521780 0.816983 0.815443 H\n0.776712 0.076441 0.620015 H\n0.276712 0.923559 0.879985 H\n0.553310 0.979258 0.074904 H\n0.965641 0.716590 0.501061 H\n0.034359 0.283410 0.498939 H\n0.013776 0.493607 0.783051 H\n0.218313 0.879463 0.458319 H\n0.861412 0.780266 0.728922 H\n0.702980 0.853410 0.967645 H\n0.294030 0.624248 0.860699 H\n0.701470 0.412840 0.060532 H\n0.802522 0.906073 0.362158 H\n0.465641 0.283410 0.998939 H\n0.200210 0.311781 0.654215 H\n0.205970 0.624248 0.360699 H\n0.202980 0.146590 0.532355 H\n0.794030 0.375752 0.639301 H\n0.705970 0.375752 0.139301 H\n0.787498 0.634696 0.454051 H\n0.534359 0.716590 0.001061 H\n0.023687 0.502892 0.392319 H\n0.476313 0.502892 0.892319 H\n0.486224 0.493607 0.283051 H\n0.446690 0.020742 0.925096 H\n0.978220 0.816983 0.315443 H\n0.700210 0.688219 0.845785 H\n0.387073 0.814801 0.249164 H\n0.212502 0.365304 0.545949 H\n0.523687 0.497108 0.107681 H\n0.302522 0.093927 0.137842 H\n0.612927 0.185199 0.750836 H\n0.201470 0.587160 0.439468 H\n0.223288 0.923559 0.379985 H\n0.887073 0.185199 0.250836 H\n0.361412 0.219734 0.771078 H\n0.638588 0.780266 0.228922 H\n0.718313 0.120537 0.041681 H\n0.021780 0.183017 0.684557 H\n0.506667 0.204890 0.785983 C\n0.620506 0.740669 0.961751 C\n0.866465 0.093115 0.581052 C\n0.120506 0.259331 0.538249 C\n0.366465 0.906885 0.918948 C\n0.379494 0.259331 0.038249 C\n0.883420 0.391840 0.600332 C\n0.383420 0.608160 0.899668 C\n0.112200 0.203646 0.646032 C\n0.616580 0.391840 0.100332 C\n0.493333 0.795110 0.214017 C\n0.116580 0.608160 0.399668 C\n0.387800 0.203646 0.146032 C\n0.006667 0.795110 0.714017 C\n0.133535 0.906885 0.418948 C\n0.887800 0.796354 0.353968 C\n0.879494 0.740669 0.461751 C\n0.633535 0.093115 0.081052 C\n0.993333 0.204890 0.285983 C\n0.612200 0.796354 0.853968 C\n0.004151 0.763360 0.408448 N\n0.504151 0.236640 0.091552 N\n0.495849 0.763360 0.908448 N\n0.995849 0.236640 0.591552 N\n0.046385 0.797921 0.660942 O\n0.953615 0.202079 0.339058 O\n0.453615 0.797921 0.160942 O\n0.546385 0.202079 0.839058 O\n0.057664 0.123347 0.817590 F\n0.032637 0.490021 0.739118 F\n0.665713 0.722003 0.584533 F\n0.514353 0.497585 0.346129 F\n0.913529 0.042567 0.927719 F\n0.942336 0.876653 0.182410 F\n0.834287 0.722003 0.084533 F\n0.985647 0.497585 0.846129 F\n0.165713 0.277997 0.915467 F\n0.967363 0.509979 0.260882 F\n0.413529 0.957433 0.572281 F\n0.333811 0.639181 0.542796 F\n0.586471 0.042567 0.427719 F\n0.532637 0.509979 0.760882 F\n0.334287 0.277997 0.415467 F\n0.014353 0.502415 0.153871 F\n0.557664 0.876653 0.682410 F\n0.833811 0.360819 0.957204 F\n0.166189 0.639181 0.042796 F\n0.485647 0.502415 0.653871 F\n0.086471 0.957433 0.072281 F\n0.666189 0.360819 0.457204 F\n0.467363 0.490021 0.239118 F\n0.442336 0.123347 0.317590 F\n",
"nsites": 116,
"nelements": 6,
"elements": [
"Te",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Te",
"density": 1.7680229742499316,
"density_atomic": 0.08904230403693517,
"volume": 1302.7515544957446,
"volume_molar": 6.763235548691538,
"formula_full": "Te4 H60 C20 N4 O4 F24",
"formula_reduced": "TeH15C5NOF6",
"formula_anonymous": "ABCD5E6F15",
"energy": -600.2173243899999,
"energy_per_atom": -5.174287279224138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.93732439,
"band_gap": 3.5886,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.012000Z",
"spacegroup": 14
},
{
"id": "mp-1198755",
"created_at": "2022-09-04T14:47:38.558559Z",
"structure_string": "Cd8 Si24 As8 H216 C72 I16\n1.0\n15.974988 0.000000 0.000000\n0.000000 16.772455 0.000000\n0.000000 0.000000 19.225889\nCd Si As H C I\n8 24 8 216 72 16\ndirect\n0.304924 0.218742 0.329201 Cd\n0.195076 0.781258 0.829201 Cd\n0.804924 0.281258 0.670799 Cd\n0.695076 0.718742 0.170799 Cd\n0.134188 0.257999 0.171248 Cd\n0.365812 0.742001 0.671248 Cd\n0.634188 0.242001 0.828752 Cd\n0.865812 0.757999 0.328752 Cd\n0.550499 0.216356 0.398762 Si\n0.949501 0.783644 0.898762 Si\n0.050499 0.283644 0.601238 Si\n0.449501 0.716356 0.101238 Si\n0.425296 0.417319 0.410091 Si\n0.074704 0.582681 0.910091 Si\n0.925296 0.082681 0.589909 Si\n0.574704 0.917319 0.089909 Si\n0.501843 0.334578 0.228246 Si\n0.998157 0.665422 0.728246 Si\n0.001843 0.165422 0.771754 Si\n0.498157 0.834578 0.271754 Si\n0.998364 0.075589 0.087338 Si\n0.501636 0.924411 0.587338 Si\n0.498364 0.424411 0.912662 Si\n0.001636 0.575589 0.412662 Si\n0.888311 0.286454 0.103933 Si\n0.611689 0.713546 0.603933 Si\n0.388311 0.213546 0.896067 Si\n0.111689 0.786454 0.396067 Si\n0.927734 0.159791 0.271991 Si\n0.572266 0.840209 0.771991 Si\n0.427734 0.340209 0.728009 Si\n0.072266 0.659791 0.228009 Si\n0.448967 0.299339 0.341030 As\n0.051033 0.700661 0.841030 As\n0.948967 0.200661 0.658970 As\n0.551033 0.799339 0.158970 As\n0.982269 0.192617 0.158996 As\n0.517731 0.807383 0.658996 As\n0.482269 0.307383 0.841004 As\n0.017731 0.692617 0.341004 As\n0.468588 0.179599 0.503854 H\n0.031412 0.820401 0.003854 H\n0.968588 0.320401 0.496146 H\n0.531412 0.679599 0.996146 H\n0.516812 0.274620 0.515833 H\n0.983188 0.725380 0.015833 H\n0.016812 0.225380 0.484167 H\n0.483188 0.774620 0.984167 H\n0.578045 0.187134 0.522158 H\n0.921955 0.812866 0.022158 H\n0.078045 0.312866 0.477842 H\n0.421955 0.687134 0.977842 H\n0.676028 0.255322 0.328272 H\n0.823972 0.744678 0.828272 H\n0.176028 0.244678 0.671728 H\n0.323972 0.755322 0.171728 H\n0.703516 0.213232 0.409940 H\n0.796484 0.786768 0.909940 H\n0.203516 0.286768 0.590060 H\n0.296484 0.713232 0.090060 H\n0.669901 0.313738 0.405884 H\n0.830099 0.686262 0.905884 H\n0.169901 0.186262 0.594116 H\n0.330099 0.813738 0.094116 H\n0.550133 0.111028 0.305773 H\n0.949867 0.888972 0.805773 H\n0.050133 0.388972 0.694227 H\n0.449867 0.611028 0.194227 H\n0.478063 0.087682 0.373849 H\n0.021937 0.912318 0.873849 H\n0.978063 0.412318 0.626151 H\n0.521937 0.587682 0.126151 H\n0.587807 0.074819 0.386774 H\n0.912193 0.925181 0.886774 H\n0.087807 0.425181 0.613226 H\n0.412193 0.574819 0.113226 H\n0.289491 0.371653 0.460514 H\n0.210509 0.628347 0.960514 H\n0.789491 0.128347 0.539486 H\n0.710509 0.871653 0.039486 H\n0.343722 0.438578 0.516778 H\n0.156278 0.561422 0.016778 H\n0.843722 0.061422 0.483222 H\n0.656278 0.938578 0.983222 H\n0.374948 0.336320 0.511309 H\n0.125052 0.663680 0.011309 H\n0.874948 0.163680 0.488691 H\n0.625052 0.836320 0.988691 H\n0.573208 0.467913 0.406941 H\n0.926792 0.532087 0.906941 H\n0.073208 0.032087 0.593059 H\n0.426792 0.967913 0.093059 H\n0.553607 0.416122 0.486083 H\n0.946393 0.583878 0.986083 H\n0.053607 0.083878 0.513917 H\n0.446393 0.916122 0.013917 H\n0.512133 0.513243 0.473378 H\n0.987867 0.486757 0.973378 H\n0.012133 0.986757 0.526622 H\n0.487867 0.013243 0.026622 H\n0.418376 0.518537 0.314302 H\n0.081624 0.481463 0.814302 H\n0.918376 0.981463 0.685698 H\n0.581624 0.018537 0.185698 H\n0.357857 0.545688 0.388267 H\n0.142143 0.454312 0.888267 H\n0.857857 0.954312 0.611733 H\n0.642143 0.045688 0.111733 H\n0.318243 0.473794 0.328322 H\n0.181757 0.526206 0.828322 H\n0.818243 0.026206 0.671678 H\n0.681757 0.973794 0.171678 H\n0.637738 0.391262 0.272225 H\n0.862262 0.608738 0.772225 H\n0.137738 0.108738 0.727775 H\n0.362262 0.891262 0.227775 H\n0.566384 0.468337 0.249349 H\n0.933616 0.531663 0.749349 H\n0.066384 0.031663 0.750651 H\n0.433616 0.968337 0.250651 H\n0.619664 0.414781 0.183376 H\n0.880336 0.585219 0.683376 H\n0.119664 0.085219 0.816624 H\n0.380336 0.914781 0.316624 H\n0.434547 0.397420 0.127073 H\n0.065453 0.602580 0.627073 H\n0.934547 0.102580 0.872927 H\n0.565453 0.897420 0.372927 H\n0.381457 0.426723 0.204114 H\n0.118543 0.573277 0.704114 H\n0.881457 0.073277 0.795886 H\n0.618543 0.926723 0.295886 H\n0.363608 0.330582 0.168122 H\n0.136392 0.669418 0.668122 H\n0.863608 0.169418 0.831878 H\n0.636392 0.830582 0.331878 H\n0.591833 0.212363 0.214043 H\n0.908167 0.787637 0.714043 H\n0.091833 0.287637 0.785957 H\n0.408167 0.712363 0.285957 H\n0.559495 0.252813 0.133161 H\n0.940505 0.747187 0.633161 H\n0.059495 0.247187 0.866839 H\n0.440505 0.752813 0.366839 H\n0.487597 0.195981 0.183448 H\n0.012403 0.804019 0.683447 H\n0.987597 0.304019 0.816553 H\n0.512403 0.695981 0.316553 H\n0.861190 0.087619 0.023825 H\n0.638810 0.912381 0.523825 H\n0.361190 0.412381 0.976175 H\n0.138810 0.587619 0.476175 H\n0.853005 0.021744 0.096329 H\n0.646995 0.978256 0.596329 H\n0.353005 0.478256 0.903671 H\n0.146995 0.521744 0.403671 H\n0.903763 0.989996 0.019046 H\n0.596237 0.010004 0.519046 H\n0.403763 0.510004 0.980954 H\n0.096237 0.489996 0.480954 H\n0.008730 0.972347 0.181428 H\n0.491270 0.027653 0.681428 H\n0.508730 0.527653 0.818572 H\n0.991270 0.472347 0.318572 H\n0.108716 0.015997 0.163472 H\n0.391284 0.984003 0.663472 H\n0.608716 0.484003 0.836528 H\n0.891284 0.515997 0.336528 H\n0.064639 0.945447 0.104977 H\n0.435361 0.054553 0.604977 H\n0.564639 0.554553 0.895023 H\n0.935361 0.445447 0.395023 H\n0.042714 0.150800 0.980694 H\n0.457286 0.849200 0.480694 H\n0.542714 0.349200 0.019306 H\n0.957286 0.650800 0.519306 H\n0.082004 0.050948 0.982015 H\n0.417996 0.949052 0.482015 H\n0.582004 0.449052 0.017985 H\n0.917996 0.550948 0.517985 H\n0.130441 0.125820 0.033488 H\n0.369559 0.874180 0.533488 H\n0.630441 0.374180 0.966512 H\n0.869559 0.625820 0.466512 H\n0.762365 0.256192 0.177038 H\n0.737635 0.743808 0.677038 H\n0.262365 0.243808 0.822962 H\n0.237635 0.756192 0.322962 H\n0.759412 0.200764 0.097571 H\n0.740588 0.799236 0.597571 H\n0.259412 0.299236 0.902429 H\n0.240589 0.700764 0.402429 H\n0.735951 0.304050 0.097585 H\n0.764049 0.695950 0.597585 H\n0.235951 0.195950 0.902415 H\n0.264049 0.804050 0.402415 H\n0.891426 0.391782 0.196413 H\n0.608574 0.608218 0.696413 H\n0.391426 0.108218 0.803587 H\n0.108574 0.891782 0.303587 H\n0.874320 0.431931 0.112093 H\n0.625680 0.568069 0.612093 H\n0.374320 0.068069 0.887907 H\n0.125680 0.931931 0.387907 H\n0.977106 0.402887 0.137435 H\n0.522894 0.597113 0.637435 H\n0.477106 0.097113 0.862565 H\n0.022894 0.902887 0.362565 H\n0.867372 0.330178 0.983625 H\n0.632628 0.669822 0.483625 H\n0.367372 0.169822 0.016375 H\n0.132628 0.830178 0.516375 H\n0.897379 0.228617 0.983901 H\n0.602621 0.771383 0.483901 H\n0.397379 0.271383 0.016099 H\n0.102621 0.728617 0.516099 H\n0.974549 0.304835 0.997120 H\n0.525451 0.695165 0.497120 H\n0.474549 0.195165 0.002880 H\n0.025451 0.804835 0.502880 H\n0.064413 0.152058 0.334821 H\n0.435587 0.847942 0.834821 H\n0.564413 0.347942 0.665179 H\n0.935587 0.652058 0.165179 H\n0.040195 0.058604 0.295939 H\n0.459805 0.941396 0.795939 H\n0.540195 0.441396 0.704061 H\n0.959805 0.558604 0.204061 H\n0.986688 0.089167 0.372254 H\n0.513312 0.910833 0.872254 H\n0.486688 0.410833 0.627746 H\n0.013312 0.589167 0.127746 H\n0.856542 0.293566 0.282900 H\n0.643458 0.706434 0.782900 H\n0.356542 0.206434 0.717100 H\n0.143458 0.793566 0.217100 H\n0.953873 0.291260 0.328093 H\n0.546127 0.708740 0.828093 H\n0.453873 0.208740 0.671907 H\n0.046127 0.791260 0.171907 H\n0.864317 0.243024 0.363620 H\n0.635683 0.756976 0.863620 H\n0.364317 0.256976 0.636380 H\n0.135683 0.743024 0.136380 H\n0.849880 0.036239 0.237298 H\n0.650120 0.963761 0.737298 H\n0.349880 0.463761 0.762702 H\n0.150120 0.536239 0.262702 H\n0.781347 0.119978 0.239019 H\n0.718653 0.880022 0.739019 H\n0.281347 0.380022 0.760981 H\n0.218653 0.619978 0.260981 H\n0.815262 0.074807 0.318036 H\n0.684738 0.925193 0.818036 H\n0.315262 0.425193 0.681964 H\n0.184738 0.574807 0.181964 H\n0.525406 0.214763 0.493990 C\n0.974594 0.785237 0.993990 C\n0.025406 0.285237 0.506010 C\n0.474594 0.714763 0.006010 C\n0.659678 0.254202 0.383745 C\n0.840322 0.745798 0.883745 C\n0.159678 0.245798 0.616255 C\n0.340322 0.754202 0.116255 C\n0.540035 0.112980 0.362212 C\n0.959965 0.887020 0.862212 C\n0.040035 0.387020 0.637788 C\n0.459965 0.612980 0.137788 C\n0.351377 0.387322 0.481362 C\n0.148623 0.612678 0.981362 C\n0.851377 0.112678 0.518638 C\n0.648623 0.887322 0.018638 C\n0.526018 0.456228 0.447188 C\n0.973982 0.543772 0.947188 C\n0.026018 0.043772 0.552812 C\n0.473982 0.956228 0.052812 C\n0.375240 0.495556 0.353970 C\n0.124760 0.504444 0.853970 C\n0.875240 0.004444 0.646030 C\n0.624760 0.995556 0.146030 C\n0.589447 0.408941 0.234667 C\n0.910553 0.591059 0.734667 C\n0.089447 0.091059 0.765333 C\n0.410553 0.908941 0.265333 C\n0.411504 0.376233 0.177857 C\n0.088496 0.623767 0.677857 C\n0.911504 0.123767 0.822143 C\n0.588496 0.876233 0.322143 C\n0.538790 0.239584 0.186640 C\n0.961210 0.760416 0.686640 C\n0.038790 0.260416 0.813360 C\n0.461210 0.739584 0.313360 C\n0.894066 0.041347 0.053762 C\n0.605934 0.958653 0.553762 C\n0.394066 0.458653 0.946238 C\n0.105934 0.541347 0.446238 C\n0.049720 0.995340 0.140231 C\n0.450280 0.004660 0.640231 C\n0.549720 0.504660 0.859769 C\n0.950280 0.495340 0.359769 C\n0.069804 0.104369 0.013955 C\n0.430196 0.895631 0.513955 C\n0.569804 0.395631 0.986045 C\n0.930196 0.604369 0.486045 C\n0.776408 0.258176 0.121164 C\n0.723592 0.741824 0.621164 C\n0.276408 0.241824 0.878836 C\n0.223592 0.758176 0.378836 C\n0.910501 0.387341 0.141721 C\n0.589499 0.612659 0.641721 C\n0.410501 0.112659 0.858279 C\n0.089499 0.887341 0.358279 C\n0.909775 0.286717 0.008178 C\n0.590225 0.713283 0.508178 C\n0.409775 0.213283 0.991822 C\n0.090225 0.786717 0.491822 C\n0.013415 0.110388 0.322727 C\n0.486585 0.889612 0.822727 C\n0.513415 0.389612 0.677273 C\n0.986585 0.610388 0.177273 C\n0.897889 0.256361 0.314905 C\n0.602111 0.743639 0.814905 C\n0.397889 0.243639 0.685095 C\n0.102111 0.756361 0.185095 C\n0.834814 0.091683 0.264996 C\n0.665186 0.908317 0.764996 C\n0.334814 0.408317 0.735004 C\n0.165186 0.591683 0.235004 C\n0.166010 0.331765 0.307380 I\n0.333990 0.668235 0.807380 I\n0.666010 0.168235 0.692620 I\n0.833990 0.831765 0.192620 I\n0.271784 0.144596 0.193749 I\n0.228216 0.855404 0.693749 I\n0.771784 0.355404 0.806251 I\n0.728216 0.644596 0.306251 I\n0.172201 0.365140 0.064937 I\n0.327799 0.634860 0.564937 I\n0.672201 0.134860 0.935063 I\n0.827799 0.865140 0.435063 I\n0.272569 0.110288 0.434727 I\n0.227431 0.889712 0.934727 I\n0.772569 0.389712 0.565273 I\n0.727431 0.610288 0.065273 I\n",
"nsites": 344,
"nelements": 6,
"elements": [
"Cd",
"Si",
"As",
"H",
"C",
"I"
],
"chemical_system": "As-C-Cd-H-I-Si",
"density": 1.7038270802763547,
"density_atomic": 0.06677821960663781,
"volume": 5151.380225863436,
"volume_molar": 9.018121171055292,
"formula_full": "Cd8 Si24 As8 H216 C72 I16",
"formula_reduced": "CdSi3AsH27C9I2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -1687.21259428,
"energy_per_atom": -4.904687774069767,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1681.14859428,
"band_gap": 3.2149,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.022565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.211000Z",
"spacegroup": 19
}
]
}