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=12171",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12169",
"results": [
{
"id": "mp-1225274",
"created_at": "2022-09-04T14:45:33.755970Z",
"structure_string": "Fe4 P4 H4 C16 O12 F12\n1.0\n8.202441 0.014453 1.321204\n2.770776 7.852730 1.564642\n0.005934 0.041428 13.209501\nFe P H C O F\n4 4 4 16 12 12\ndirect\n0.790160 0.776244 0.656688 Fe\n0.209840 0.223756 0.343312 Fe\n0.878585 0.905856 0.804860 Fe\n0.121415 0.094144 0.195140 Fe\n0.874188 0.644751 0.810203 P\n0.125812 0.355249 0.189797 P\n0.615555 0.958066 0.760808 P\n0.384445 0.041934 0.239192 P\n0.028031 0.502773 0.819035 H\n0.971969 0.497227 0.180965 H\n0.486362 0.916406 0.832842 H\n0.513638 0.083594 0.167158 H\n0.891239 0.106794 0.738147 C\n0.108761 0.893206 0.261853 C\n0.994535 0.645818 0.601118 C\n0.005465 0.354182 0.398882 C\n0.831993 0.943761 0.935440 C\n0.168007 0.056239 0.064560 C\n0.468338 0.178569 0.712753 C\n0.531662 0.821431 0.287247 C\n0.742615 0.544699 0.916641 C\n0.257385 0.455301 0.083359 C\n0.648984 0.677919 0.626746 C\n0.351016 0.322081 0.373254 C\n0.109986 0.817545 0.796013 C\n0.890014 0.182455 0.203987 C\n0.777798 0.938442 0.546207 C\n0.222202 0.061558 0.453793 C\n0.906762 0.233235 0.694617 O\n0.093238 0.766765 0.305383 O\n0.777141 0.037880 0.473056 O\n0.222859 0.962120 0.526944 O\n0.801708 0.968163 0.020996 O\n0.198292 0.031837 0.979004 O\n0.259458 0.761959 0.789715 O\n0.740542 0.238041 0.210285 O\n0.126986 0.562911 0.565515 O\n0.873014 0.437089 0.434485 O\n0.557485 0.615196 0.606861 O\n0.442515 0.384804 0.393139 O\n0.321602 0.171371 0.681734 F\n0.678398 0.828629 0.318266 F\n0.414247 0.281691 0.788351 F\n0.585753 0.718309 0.211649 F\n0.546776 0.257188 0.631095 F\n0.453224 0.742812 0.368905 F\n0.742972 0.589497 0.010858 F\n0.257028 0.410503 0.989142 F\n0.809184 0.370407 0.927299 F\n0.190816 0.629593 0.072701 F\n0.574687 0.591334 0.897802 F\n0.425313 0.408666 0.102198 F\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Fe",
"P",
"H",
"C",
"O",
"F"
],
"chemical_system": "C-F-Fe-H-O-P",
"density": 1.8824543439957369,
"density_atomic": 0.06118553683153862,
"volume": 849.8740501888699,
"volume_molar": 9.842425304824383,
"formula_full": "Fe4 P4 H4 C16 O12 F12",
"formula_reduced": "FePHC4(OF)3",
"formula_anonymous": "ABCD3E3F4",
"energy": -346.89208911000003,
"energy_per_atom": -6.671001713653847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.36408911,
"band_gap": 2.6128,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.215000Z",
"spacegroup": 2
},
{
"id": "mp-1193213",
"created_at": "2022-09-04T14:45:28.949076Z",
"structure_string": "Cs4 Hg4 H4 I8 Br4 O2\n1.0\n7.829128 0.000000 0.000000\n0.000000 14.024511 0.000000\n-0.481249 0.000000 9.131169\nCs Hg H I Br O\n4 4 4 8 4 2\ndirect\n0.360931 0.198561 0.683403 Cs\n0.360931 0.801439 0.183403 Cs\n0.911235 0.324142 0.054855 Cs\n0.911235 0.675858 0.554855 Cs\n0.811668 0.070970 0.408952 Hg\n0.811668 0.929030 0.908952 Hg\n0.817464 0.355837 0.547925 Hg\n0.817464 0.644163 0.047925 Hg\n0.375084 0.372896 0.011385 H\n0.375084 0.627104 0.511385 H\n0.385274 0.278979 0.100065 H\n0.385274 0.721021 0.600065 H\n0.581523 0.956672 0.531820 I\n0.581523 0.043328 0.031820 I\n0.113118 0.095410 0.284129 I\n0.113118 0.904590 0.784129 I\n0.597511 0.459994 0.713250 I\n0.597511 0.540006 0.213250 I\n0.110868 0.420064 0.427220 I\n0.110868 0.579936 0.927220 I\n0.617516 0.244041 0.343591 Br\n0.617516 0.755959 0.843591 Br\n0.890546 0.189045 0.709130 Br\n0.890546 0.810955 0.209130 Br\n0.332592 0.307543 0.010775 O\n0.332592 0.692457 0.510775 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Cs",
"Hg",
"H",
"I",
"Br",
"O"
],
"chemical_system": "Br-Cs-H-Hg-I-O",
"density": 4.479886901470064,
"density_atomic": 0.025932587161509018,
"volume": 1002.5995415756682,
"volume_molar": 23.222290635692868,
"formula_full": "Cs4 Hg4 H4 I8 Br4 O2",
"formula_reduced": "Cs2Hg2H2I4Br2O",
"formula_anonymous": "AB2C2D2E2F4",
"energy": -77.54859243,
"energy_per_atom": -2.9826381703846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.00659243,
"band_gap": 2.0626,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0956779,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.176000Z",
"spacegroup": 7
},
{
"id": "mp-776753",
"created_at": "2022-09-04T14:45:33.066192Z",
"structure_string": "Li4 Cr1 Fe2 Ni3 P6 O24\n1.0\n8.342616 0.000000 0.000000\n3.710874 7.556172 0.000000\n3.722398 2.370278 7.173934\nLi Cr Fe Ni P O\n4 1 2 3 6 24\ndirect\n0.750746 0.144194 0.354594 Li\n0.267276 0.854262 0.645133 Li\n0.644199 0.266222 0.856336 Li\n0.856756 0.642858 0.269099 Li\n0.856716 0.852689 0.855612 Cr\n0.014260 0.002312 0.997555 Fe\n0.488344 0.500500 0.499177 Fe\n0.142204 0.147403 0.146230 Ni\n0.355536 0.352969 0.350243 Ni\n0.646979 0.647435 0.650456 Ni\n0.051952 0.747773 0.450334 P\n0.447646 0.050947 0.751491 P\n0.749051 0.449196 0.050831 P\n0.247053 0.544520 0.952276 P\n0.552062 0.952779 0.248726 P\n0.944646 0.246575 0.544072 P\n0.109603 0.305196 0.501007 O\n0.314786 0.517434 0.104848 O\n0.057158 0.907504 0.262471 O\n0.545201 0.101130 0.311631 O\n0.014962 0.812172 0.611920 O\n0.252022 0.597621 0.436780 O\n0.254984 0.075110 0.900117 O\n0.452373 0.244741 0.588725 O\n0.175690 0.394499 0.986585 O\n0.600986 0.432179 0.254192 O\n0.098098 0.749376 0.923537 O\n0.388972 0.002626 0.187250 O\n0.610793 0.010256 0.818604 O\n0.894939 0.251188 0.077793 O\n0.399683 0.567458 0.747748 O\n0.814778 0.609746 0.013600 O\n0.566425 0.750002 0.402405 O\n0.753696 0.920119 0.095962 O\n0.744025 0.402767 0.570199 O\n0.957625 0.180315 0.397579 O\n0.475310 0.898637 0.680585 O\n0.924405 0.095719 0.747218 O\n0.678313 0.475810 0.898954 O\n0.899743 0.672760 0.481126 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Cr",
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Cr-Fe-Li-Ni-O-P",
"density": 3.441861103815132,
"density_atomic": 0.08845014013254315,
"volume": 452.2321834658455,
"volume_molar": 6.808514662583666,
"formula_full": "Li4 Cr1 Fe2 Ni3 P6 O24",
"formula_reduced": "Li4CrFe2Ni3(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -295.92028168,
"energy_per_atom": -7.398007042000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.29828168,
"band_gap": 1.4206,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.479000Z",
"spacegroup": 1
},
{
"id": "mp-685002",
"created_at": "2022-09-04T14:45:33.118992Z",
"structure_string": "Sr2 Er2 Al3 Si5 N11 O3\n1.0\n3.098206 -5.366251 0.000000\n3.098206 5.366251 0.000000\n0.000000 0.000000 10.424609\nSr Er Al Si N O\n2 2 3 5 11 3\ndirect\n0.333333 0.666667 0.132777 Sr\n0.666667 0.333333 0.648938 Sr\n0.333333 0.666667 0.639922 Er\n0.666667 0.333333 0.348018 Er\n0.161301 0.838699 0.435273 Al\n0.161301 0.322602 0.435273 Al\n0.677398 0.838699 0.435273 Al\n0.000000 0.000000 0.708108 Si\n0.000000 0.000000 0.212998 Si\n0.340141 0.170070 0.932899 Si\n0.829930 0.659859 0.932899 Si\n0.829930 0.170070 0.932899 Si\n0.149936 0.850064 0.261131 N\n0.000000 0.000000 0.533367 N\n0.000000 0.000000 0.015818 N\n0.149936 0.299871 0.261131 N\n0.293536 0.146768 0.776234 N\n0.491403 0.508597 0.494332 N\n0.700129 0.850064 0.261131 N\n0.491403 0.982807 0.494332 N\n0.853232 0.706464 0.776234 N\n0.017193 0.508597 0.494332 N\n0.853232 0.146768 0.776234 N\n0.948255 0.474128 0.982141 O\n0.525872 0.051745 0.982141 O\n0.525872 0.474128 0.982141 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Sr",
"Er",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Er-N-O-Si-Sr",
"density": 4.470475532414794,
"density_atomic": 0.07500708788874837,
"volume": 346.6339079656524,
"volume_molar": 8.028762253684784,
"formula_full": "Sr2 Er2 Al3 Si5 N11 O3",
"formula_reduced": "Sr2Er2Al3Si5N11O3",
"formula_anonymous": "A2B2C3D3E5F11",
"energy": -196.24043272,
"energy_per_atom": -7.5477089507692305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.20843272,
"band_gap": 0.4702000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.722000Z",
"spacegroup": 156
},
{
"id": "mp-1196668",
"created_at": "2022-09-04T14:45:32.147699Z",
"structure_string": "Ce2 P8 H100 C24 Cl6 O22\n1.0\n10.540767 -0.066548 1.377752\n2.592295 10.355965 3.775536\n-0.010185 -0.086665 16.147112\nCe P H C Cl O\n2 8 100 24 6 22\ndirect\n0.825725 0.552526 0.762166 Ce\n0.174275 0.447474 0.237834 Ce\n0.542411 0.467062 0.692574 P\n0.457589 0.532938 0.307426 P\n0.863667 0.719177 0.919794 P\n0.136333 0.280823 0.080206 P\n0.780921 0.869903 0.571760 P\n0.219079 0.130097 0.428240 P\n0.025390 0.217955 0.779055 P\n0.974610 0.782045 0.220945 P\n0.539671 0.628212 0.553849 H\n0.460329 0.371788 0.446151 H\n0.377913 0.609651 0.593697 H\n0.622087 0.390349 0.406303 H\n0.456967 0.695268 0.638860 H\n0.543033 0.304732 0.361140 H\n0.468799 0.353512 0.835663 H\n0.531201 0.646488 0.164337 H\n0.417593 0.524413 0.814742 H\n0.582407 0.475587 0.185258 H\n0.335338 0.446958 0.765454 H\n0.664662 0.553042 0.234546 H\n0.583722 0.246533 0.695922 H\n0.416278 0.753467 0.304078 H\n0.446792 0.346358 0.631662 H\n0.553208 0.653642 0.368338 H\n0.610630 0.351718 0.587911 H\n0.389370 0.648282 0.412089 H\n0.724827 0.884038 0.812754 H\n0.275173 0.115962 0.187246 H\n0.800345 0.949815 0.874685 H\n0.199655 0.050185 0.125315 H\n0.894039 0.888178 0.789934 H\n0.105961 0.111822 0.210066 H\n0.089253 0.719623 0.910421 H\n0.910747 0.280377 0.089579 H\n0.000256 0.791525 0.990757 H\n0.999744 0.208475 0.009243 H\n0.040905 0.620523 0.016007 H\n0.959095 0.379477 0.983993 H\n0.648343 0.713407 0.985892 H\n0.351657 0.286593 0.014108 H\n0.774415 0.618155 0.061261 H\n0.225585 0.381845 0.938739 H\n0.731585 0.790201 0.034469 H\n0.268415 0.209799 0.965531 H\n0.795802 0.048412 0.616712 H\n0.204198 0.951588 0.383288 H\n0.731946 0.100488 0.509946 H\n0.268054 0.899512 0.490054 H\n0.630369 0.047160 0.606602 H\n0.369631 0.952840 0.393398 H\n0.008857 0.866410 0.552909 H\n0.991143 0.133590 0.447091 H\n0.970583 0.761410 0.503763 H\n0.029417 0.238590 0.496237 H\n0.928622 0.932679 0.450050 H\n0.071378 0.067321 0.549950 H\n0.570778 0.870450 0.533919 H\n0.429222 0.129550 0.466081 H\n0.667222 0.935603 0.438389 H\n0.332778 0.064397 0.561611 H\n0.698474 0.764924 0.490215 H\n0.301526 0.235076 0.509785 H\n0.962515 0.071195 0.913026 H\n0.037484 0.928805 0.086974 H\n0.088901 0.992188 0.849788 H\n0.911099 0.007812 0.150212 H\n0.129959 0.078733 0.912737 H\n0.870041 0.921267 0.087263 H\n0.823638 0.185338 0.752030 H\n0.176362 0.814662 0.247970 H\n0.900847 0.267126 0.652409 H\n0.099153 0.732874 0.347591 H\n0.961999 0.096284 0.702874 H\n0.038001 0.903716 0.297126 H\n0.170481 0.301915 0.659947 H\n0.829519 0.698085 0.340053 H\n0.252778 0.216034 0.760525 H\n0.747222 0.783966 0.239475 H\n0.209291 0.127808 0.699544 H\n0.790709 0.872192 0.300456 H\n0.699820 0.333014 0.906918 H\n0.300180 0.666986 0.093082 H\n0.713295 0.416851 0.962616 H\n0.286705 0.583149 0.037384 H\n0.111193 0.582965 0.665777 H\n0.888807 0.417035 0.334223 H\n0.092751 0.673046 0.724756 H\n0.907249 0.326954 0.275244 H\n0.999561 0.525440 0.586348 H\n0.000439 0.474560 0.413652 H\n0.864306 0.505593 0.569022 H\n0.135694 0.494407 0.430978 H\n0.567418 0.782687 0.761941 H\n0.432582 0.217313 0.238059 H\n0.532940 0.672271 0.841821 H\n0.467060 0.327729 0.158179 H\n0.304977 0.750004 0.846830 H\n0.695023 0.249996 0.153170 H\n0.354282 0.764540 0.930318 H\n0.645718 0.235460 0.069682 H\n0.379865 0.916917 0.725083 H\n0.620135 0.083083 0.274917 H\n0.459020 0.975020 0.772253 H\n0.540980 0.024980 0.227747 H\n0.580578 0.018546 0.079298 H\n0.419422 0.981454 0.920702 H\n0.476087 0.937386 0.112989 H\n0.523913 0.062614 0.887011 H\n0.472003 0.615197 0.611766 C\n0.527997 0.384803 0.388234 C\n0.430036 0.446009 0.786451 C\n0.569964 0.553991 0.213549 C\n0.546295 0.340136 0.647564 C\n0.453705 0.659864 0.352436 C\n0.815938 0.876083 0.841425 C\n0.184062 0.123917 0.158575 C\n0.013098 0.712004 0.963479 C\n0.986902 0.287996 0.036521 C\n0.742668 0.709028 0.008930 C\n0.257332 0.290972 0.991070 C\n0.729777 0.032645 0.576593 C\n0.270223 0.967355 0.423407 C\n0.937588 0.856378 0.513669 C\n0.062412 0.143622 0.486331 C\n0.668592 0.859078 0.501557 C\n0.331408 0.140922 0.498443 C\n0.054169 0.076642 0.873413 C\n0.945831 0.923358 0.126587 C\n0.917177 0.189004 0.714666 C\n0.082823 0.810996 0.285334 C\n0.179312 0.216516 0.718330 C\n0.820688 0.783484 0.281670 C\n0.337211 0.865075 0.041354 Cl\n0.662789 0.134925 0.958646 Cl\n0.191844 0.529047 0.544354 Cl\n0.808156 0.470953 0.455646 Cl\n0.193496 0.844854 0.726895 Cl\n0.806504 0.155146 0.273105 Cl\n0.678831 0.463867 0.714400 O\n0.321169 0.536133 0.285600 O\n0.880862 0.610522 0.879748 O\n0.119138 0.389478 0.120252 O\n0.782608 0.771606 0.662394 O\n0.217392 0.228394 0.337606 O\n0.969975 0.341496 0.803436 O\n0.030025 0.658504 0.196564 O\n0.712194 0.418835 0.901841 O\n0.287806 0.581165 0.098158 O\n0.064175 0.600310 0.719196 O\n0.935825 0.399690 0.280804 O\n0.909028 0.524810 0.611458 O\n0.090972 0.475190 0.388542 O\n0.603417 0.691613 0.797098 O\n0.396583 0.308387 0.202902 O\n0.361074 0.702785 0.897794 O\n0.638926 0.297215 0.102206 O\n0.464206 0.939258 0.723031 O\n0.535794 0.060742 0.276969 O\n0.543128 0.965304 0.133724 O\n0.456872 0.034696 0.866276 O\n",
"nsites": 162,
"nelements": 6,
"elements": [
"Ce",
"P",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Ce-Cl-H-O-P",
"density": 1.391171766708662,
"density_atomic": 0.09159328154330164,
"volume": 1768.6886774922775,
"volume_molar": 6.574871713874531,
"formula_full": "Ce2 P8 H100 C24 Cl6 O22",
"formula_reduced": "CeP4H50C12Cl3O11",
"formula_anonymous": "AB3C4D11E12F50",
"energy": -862.32605629,
"energy_per_atom": -5.323000347469136,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -843.52805629,
"band_gap": 0.2078999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.603000Z",
"spacegroup": 2
},
{
"id": "mp-753955",
"created_at": "2022-09-04T14:45:32.792203Z",
"structure_string": "K3 H8 Rh1 C4 Cl2 O12\n1.0\n5.994975 5.809252 0.000000\n-5.994975 5.809252 0.000000\n0.000000 2.913700 5.752396\nK H Rh C Cl O\n3 8 1 4 2 12\ndirect\n0.500000 0.500000 0.000000 K\n0.769214 0.230786 0.500000 K\n0.230786 0.769214 0.500000 K\n0.873061 0.545611 0.978472 H\n0.545611 0.873061 0.978472 H\n0.377173 0.869732 0.923463 H\n0.869732 0.377173 0.923463 H\n0.622827 0.130268 0.076537 H\n0.130268 0.622827 0.076537 H\n0.454389 0.126939 0.021528 H\n0.126939 0.454389 0.021528 H\n0.000000 0.000000 0.000000 Rh\n0.702779 0.831762 0.392291 C\n0.831762 0.702779 0.392291 C\n0.297221 0.168238 0.607709 C\n0.168238 0.297221 0.607709 C\n0.861403 0.861403 0.820674 Cl\n0.138597 0.138597 0.179326 Cl\n0.572994 0.181830 0.955567 O\n0.181830 0.572994 0.955567 O\n0.787276 0.554872 0.532268 O\n0.554872 0.787276 0.532268 O\n0.762639 0.985159 0.240038 O\n0.985159 0.762639 0.240038 O\n0.237361 0.014841 0.759962 O\n0.014841 0.237361 0.759962 O\n0.445128 0.212724 0.467732 O\n0.212724 0.445128 0.467732 O\n0.818170 0.427006 0.044433 O\n0.427006 0.818170 0.044433 O\n",
"nsites": 30,
"nelements": 6,
"elements": [
"K",
"H",
"Rh",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-K-O-Rh",
"density": 2.2346888556842797,
"density_atomic": 0.0748746647570562,
"volume": 400.6695735779277,
"volume_molar": 8.042961901118192,
"formula_full": "K3 H8 Rh1 C4 Cl2 O12",
"formula_reduced": "K3H8RhC4(ClO6)2",
"formula_anonymous": "AB2C3D4E8F12",
"energy": -183.8809017,
"energy_per_atom": -6.12936339,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.4089017,
"band_gap": 2.1501,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.44e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.769000Z",
"spacegroup": 12
},
{
"id": "mp-1203908",
"created_at": "2022-09-04T14:45:31.233066Z",
"structure_string": "Ga24 P24 H48 C8 N8 O104\n1.0\n-10.406787 0.000000 0.000000\n-0.000000 0.000000 -14.385952\n0.000000 -17.252111 0.000000\nGa P H C N O\n24 24 48 8 8 104\ndirect\n0.383177 0.743092 0.805542 Ga\n0.883177 0.256908 0.694458 Ga\n0.616823 0.756908 0.305542 Ga\n0.116823 0.243092 0.194458 Ga\n0.616823 0.256908 0.194458 Ga\n0.116823 0.743092 0.305542 Ga\n0.383177 0.243092 0.694458 Ga\n0.883177 0.756908 0.805542 Ga\n0.379807 0.560100 0.105135 Ga\n0.879807 0.439900 0.394865 Ga\n0.620193 0.939900 0.605135 Ga\n0.120193 0.060100 0.894865 Ga\n0.620193 0.439900 0.894865 Ga\n0.120193 0.560100 0.605135 Ga\n0.379807 0.060100 0.394865 Ga\n0.879807 0.939900 0.105135 Ga\n0.156644 0.972440 0.692082 Ga\n0.656644 0.027560 0.807918 Ga\n0.843356 0.527560 0.192082 Ga\n0.343356 0.472440 0.307918 Ga\n0.843356 0.027560 0.307918 Ga\n0.343356 0.972440 0.192082 Ga\n0.156644 0.472440 0.807918 Ga\n0.656644 0.527560 0.692082 Ga\n0.134207 0.752671 0.699553 P\n0.634207 0.247329 0.800447 P\n0.865793 0.747329 0.199553 P\n0.365793 0.252671 0.300447 P\n0.865793 0.247329 0.300447 P\n0.365793 0.752671 0.199553 P\n0.134207 0.252671 0.800447 P\n0.634207 0.747329 0.699553 P\n0.368360 0.566627 0.915569 P\n0.868360 0.433373 0.584431 P\n0.631640 0.933373 0.415569 P\n0.131640 0.066627 0.084431 P\n0.631640 0.433373 0.084431 P\n0.131640 0.566627 0.415569 P\n0.368360 0.066627 0.584431 P\n0.868360 0.933373 0.915569 P\n0.367322 0.954800 0.844013 P\n0.867322 0.045200 0.655987 P\n0.632678 0.545200 0.344013 P\n0.132678 0.454800 0.155987 P\n0.632678 0.045200 0.155987 P\n0.132678 0.954800 0.344013 P\n0.367322 0.454800 0.655987 P\n0.867322 0.545200 0.844013 P\n0.476537 0.632041 0.460473 H\n0.976537 0.367959 0.039527 H\n0.523463 0.867959 0.960473 H\n0.023463 0.132041 0.539527 H\n0.523463 0.367959 0.539527 H\n0.023463 0.632041 0.960473 H\n0.476537 0.132041 0.039527 H\n0.976537 0.867959 0.460473 H\n0.493326 0.628203 0.557377 H\n0.993326 0.371797 0.942623 H\n0.506674 0.871797 0.057377 H\n0.006674 0.128203 0.442623 H\n0.506674 0.371797 0.442623 H\n0.006674 0.628203 0.057377 H\n0.493326 0.128203 0.942623 H\n0.993326 0.871797 0.557377 H\n0.351467 0.606036 0.517251 H\n0.851467 0.393964 0.982749 H\n0.648533 0.893964 0.017251 H\n0.148533 0.106036 0.482749 H\n0.648533 0.393964 0.482749 H\n0.148533 0.606036 0.017251 H\n0.351467 0.106036 0.982749 H\n0.851467 0.893964 0.517251 H\n0.484970 0.789154 0.513507 H\n0.984970 0.210846 0.986493 H\n0.515030 0.710846 0.013507 H\n0.015030 0.289154 0.486493 H\n0.515030 0.210846 0.486493 H\n0.015030 0.789154 0.013507 H\n0.484970 0.289154 0.986493 H\n0.984970 0.710846 0.513507 H\n0.335639 0.764475 0.467265 H\n0.835639 0.235525 0.032735 H\n0.664361 0.735525 0.967265 H\n0.164361 0.264475 0.532735 H\n0.664361 0.235525 0.532735 H\n0.164361 0.764475 0.967265 H\n0.335639 0.264475 0.032735 H\n0.835639 0.735525 0.467265 H\n0.345721 0.760769 0.570349 H\n0.845721 0.239231 0.929651 H\n0.654279 0.739231 0.070348 H\n0.154279 0.260769 0.429652 H\n0.654279 0.239231 0.429652 H\n0.154279 0.760769 0.070348 H\n0.345721 0.260769 0.929651 H\n0.845721 0.739231 0.570349 H\n0.397349 0.747637 0.516391 C\n0.897349 0.252363 0.983609 C\n0.602651 0.752363 0.016391 C\n0.102651 0.247637 0.483609 C\n0.602651 0.252363 0.483609 C\n0.102651 0.747637 0.016391 C\n0.397349 0.247637 0.983609 C\n0.897349 0.752363 0.516391 C\n0.432664 0.647262 0.512655 N\n0.932664 0.352738 0.987345 N\n0.567336 0.852738 0.012655 N\n0.067336 0.147262 0.487345 N\n0.567336 0.352738 0.487345 N\n0.067336 0.647262 0.012655 N\n0.432664 0.147262 0.987345 N\n0.932664 0.852738 0.512655 N\n0.351455 0.604216 0.998644 O\n0.851455 0.395784 0.501356 O\n0.648545 0.895784 0.498644 O\n0.148545 0.104216 0.001356 O\n0.648545 0.395784 0.001356 O\n0.148545 0.604216 0.498644 O\n0.351455 0.104216 0.501356 O\n0.851455 0.895784 0.998644 O\n0.402868 0.850879 0.863755 O\n0.902868 0.149121 0.636245 O\n0.597132 0.649121 0.363755 O\n0.097132 0.350879 0.136245 O\n0.597132 0.149121 0.136245 O\n0.097132 0.850879 0.363755 O\n0.402868 0.350879 0.636245 O\n0.902868 0.649121 0.863755 O\n0.317737 0.964576 0.759808 O\n0.817737 0.035424 0.740192 O\n0.682263 0.535424 0.259808 O\n0.182263 0.464576 0.240192 O\n0.682263 0.035424 0.240192 O\n0.182263 0.964576 0.259808 O\n0.317737 0.464576 0.740192 O\n0.817737 0.535424 0.759808 O\n0.232251 0.544910 0.884951 O\n0.732251 0.455090 0.615049 O\n0.767749 0.955090 0.384951 O\n0.267749 0.044910 0.115049 O\n0.767749 0.455090 0.115049 O\n0.267749 0.544910 0.384951 O\n0.232251 0.044910 0.615049 O\n0.732251 0.955090 0.884951 O\n0.266747 0.984438 0.905461 O\n0.766747 0.015562 0.594539 O\n0.733253 0.515562 0.405461 O\n0.233253 0.484438 0.094539 O\n0.733253 0.015562 0.094539 O\n0.233253 0.984438 0.405461 O\n0.266747 0.484438 0.594539 O\n0.766747 0.515562 0.905461 O\n0.167126 0.847648 0.663244 O\n0.667126 0.152352 0.836756 O\n0.832874 0.652352 0.163244 O\n0.332874 0.347648 0.336756 O\n0.832874 0.152352 0.336756 O\n0.332874 0.847648 0.163244 O\n0.167126 0.347648 0.836756 O\n0.667126 0.652352 0.663244 O\n0.164396 0.682198 0.635115 O\n0.664396 0.317802 0.864885 O\n0.835604 0.817802 0.135115 O\n0.335604 0.182198 0.364885 O\n0.835604 0.317802 0.364885 O\n0.335604 0.682198 0.135115 O\n0.164396 0.182198 0.864885 O\n0.664396 0.817802 0.635115 O\n0.433538 0.644487 0.866095 O\n0.933538 0.355513 0.633905 O\n0.566462 0.855513 0.366095 O\n0.066462 0.144487 0.133905 O\n0.566462 0.355513 0.133905 O\n0.066462 0.644487 0.366095 O\n0.433538 0.144487 0.633905 O\n0.933538 0.855513 0.866095 O\n0.487718 0.014698 0.857884 O\n0.987718 0.985302 0.642116 O\n0.512282 0.485302 0.357884 O\n0.012282 0.514698 0.142116 O\n0.512282 0.985302 0.142116 O\n0.012282 0.014698 0.357884 O\n0.487718 0.514698 0.642116 O\n0.987718 0.485302 0.857884 O\n0.101055 0.023321 0.784915 O\n0.601055 0.976679 0.715085 O\n0.898945 0.476679 0.284915 O\n0.398945 0.523321 0.215085 O\n0.898945 0.976679 0.215085 O\n0.398945 0.023321 0.284915 O\n0.101055 0.523321 0.715085 O\n0.601055 0.476679 0.784915 O\n0.451746 0.478027 0.914697 O\n0.951746 0.521973 0.585303 O\n0.548254 0.021973 0.414697 O\n0.048254 0.978027 0.085303 O\n0.548254 0.521973 0.085303 O\n0.048254 0.478027 0.414697 O\n0.451746 0.978027 0.585303 O\n0.951746 0.021973 0.914697 O\n0.213527 0.733963 0.774468 O\n0.713527 0.266037 0.725532 O\n0.786473 0.766037 0.274468 O\n0.286473 0.233963 0.225532 O\n0.786473 0.266037 0.225532 O\n0.286473 0.733963 0.274468 O\n0.213527 0.233963 0.725532 O\n0.713527 0.766037 0.774468 O\n0.989336 0.748501 0.720334 O\n0.489336 0.251499 0.779666 O\n0.010664 0.751499 0.220334 O\n0.510664 0.248501 0.279666 O\n0.010664 0.251499 0.279666 O\n0.510664 0.748501 0.220334 O\n0.989336 0.248501 0.779666 O\n0.489336 0.751499 0.720334 O\n",
"nsites": 216,
"nelements": 6,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-P",
"density": 2.7884255170323224,
"density_atomic": 0.08362887118293001,
"volume": 2582.840075977123,
"volume_molar": 7.201030786158949,
"formula_full": "Ga24 P24 H48 C8 N8 O104",
"formula_reduced": "Ga3P3H6CNO13",
"formula_anonymous": "ABC3D3E6F13",
"energy": -1417.42386616,
"energy_per_atom": -6.562147528518518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1343.08786616,
"band_gap": 0.5267,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.925000Z",
"spacegroup": 61
},
{
"id": "mp-723036",
"created_at": "2022-09-04T14:45:33.793688Z",
"structure_string": "Fe4 H64 C16 S16 N32 Cl8\n1.0\n13.784539 0.000000 0.000000\n0.000000 13.784539 0.000000\n0.000000 0.000000 9.175493\nFe H C S N Cl\n4 64 16 16 32 8\ndirect\n0.250000 0.250000 0.750000 Fe\n0.750000 0.750000 0.750000 Fe\n0.250000 0.750000 0.250000 Fe\n0.750000 0.250000 0.250000 Fe\n0.918784 0.056742 0.737824 H\n0.081216 0.943258 0.737824 H\n0.443258 0.418784 0.237824 H\n0.556742 0.581216 0.237824 H\n0.581216 0.443258 0.762176 H\n0.418784 0.556742 0.762176 H\n0.056742 0.081216 0.262176 H\n0.943258 0.918784 0.262176 H\n0.857793 0.137300 0.620029 H\n0.142207 0.862700 0.620029 H\n0.362700 0.357793 0.120029 H\n0.637300 0.642207 0.120029 H\n0.642207 0.362700 0.879971 H\n0.357793 0.637300 0.879971 H\n0.137300 0.142207 0.379971 H\n0.862700 0.857793 0.379971 H\n0.943351 0.251240 0.489108 H\n0.056649 0.748760 0.489108 H\n0.248760 0.443351 0.989108 H\n0.751240 0.556649 0.989108 H\n0.556649 0.248760 0.010892 H\n0.443351 0.751240 0.010892 H\n0.251240 0.056649 0.510892 H\n0.748760 0.943351 0.510892 H\n0.065808 0.271216 0.532465 H\n0.934192 0.728784 0.532465 H\n0.228784 0.565808 0.032465 H\n0.771216 0.434192 0.032465 H\n0.434192 0.228784 0.967535 H\n0.565808 0.771216 0.967535 H\n0.271216 0.934192 0.467535 H\n0.728784 0.065808 0.467535 H\n0.328928 0.857972 0.824564 H\n0.671072 0.142028 0.824564 H\n0.642028 0.828928 0.324564 H\n0.357972 0.171072 0.324564 H\n0.171072 0.642028 0.675436 H\n0.828928 0.357972 0.675436 H\n0.857972 0.671072 0.175436 H\n0.142028 0.328928 0.175436 H\n0.405690 0.915130 0.698094 H\n0.594310 0.084870 0.698094 H\n0.584870 0.905690 0.198094 H\n0.415130 0.094310 0.198094 H\n0.094310 0.584870 0.801906 H\n0.905690 0.415130 0.801906 H\n0.915130 0.594310 0.301906 H\n0.084870 0.405690 0.301906 H\n0.247777 0.079661 0.974239 H\n0.752223 0.920339 0.974239 H\n0.420339 0.747777 0.474239 H\n0.579661 0.252223 0.474239 H\n0.252223 0.420339 0.525761 H\n0.747777 0.579661 0.525761 H\n0.079661 0.752223 0.025761 H\n0.920339 0.247777 0.025761 H\n0.244557 0.952302 0.993993 H\n0.755443 0.047698 0.993993 H\n0.547698 0.744557 0.493993 H\n0.452302 0.255443 0.493993 H\n0.255443 0.547698 0.506007 H\n0.744557 0.452302 0.506007 H\n0.952302 0.755443 0.006007 H\n0.047698 0.244557 0.006007 H\n0.002432 0.164544 0.651178 C\n0.997568 0.835456 0.651178 C\n0.335456 0.502432 0.151178 C\n0.664544 0.497568 0.151178 C\n0.497568 0.335456 0.848822 C\n0.502432 0.664544 0.848822 C\n0.164544 0.997568 0.348822 C\n0.835456 0.002432 0.348822 C\n0.325475 0.007229 0.822232 C\n0.674525 0.992771 0.822232 C\n0.492771 0.825475 0.322232 C\n0.507229 0.174525 0.322232 C\n0.174525 0.492771 0.677768 C\n0.825475 0.507229 0.677768 C\n0.007229 0.674525 0.177768 C\n0.992771 0.325475 0.177768 C\n0.104484 0.132633 0.748300 S\n0.895516 0.867367 0.748300 S\n0.367367 0.604484 0.248300 S\n0.632633 0.395516 0.248300 S\n0.395516 0.367367 0.751700 S\n0.604484 0.632633 0.751700 S\n0.132633 0.895516 0.251700 S\n0.867367 0.104484 0.251700 S\n0.365252 0.110074 0.733477 S\n0.634748 0.889926 0.733477 S\n0.389926 0.865252 0.233477 S\n0.610074 0.134748 0.233477 S\n0.134748 0.389926 0.766523 S\n0.865252 0.610074 0.766523 S\n0.110074 0.634748 0.266523 S\n0.889926 0.365252 0.266523 S\n0.918872 0.118359 0.676794 N\n0.081128 0.881641 0.676794 N\n0.381641 0.418872 0.176794 N\n0.618359 0.581128 0.176794 N\n0.581128 0.381641 0.823206 N\n0.418872 0.618359 0.823206 N\n0.118359 0.081128 0.323206 N\n0.881641 0.918872 0.323206 N\n0.003248 0.234125 0.549612 N\n0.996752 0.765875 0.549612 N\n0.265875 0.503248 0.049612 N\n0.734125 0.496752 0.049612 N\n0.496752 0.265875 0.950388 N\n0.503248 0.734125 0.950388 N\n0.234125 0.996752 0.450388 N\n0.765875 0.003248 0.450388 N\n0.352099 0.919607 0.773016 N\n0.647901 0.080393 0.773016 N\n0.580393 0.852099 0.273016 N\n0.419607 0.147901 0.273016 N\n0.147901 0.580393 0.726984 N\n0.852099 0.419607 0.726984 N\n0.919607 0.647901 0.226984 N\n0.080393 0.352099 0.226984 N\n0.267661 0.012369 0.938429 N\n0.732339 0.987631 0.938429 N\n0.487631 0.767661 0.438429 N\n0.512369 0.232339 0.438429 N\n0.232339 0.487631 0.561571 N\n0.767661 0.512369 0.561571 N\n0.012369 0.732339 0.061571 N\n0.987631 0.267661 0.061571 N\n0.249590 0.240679 0.027659 Cl\n0.750410 0.759321 0.027659 Cl\n0.259321 0.749590 0.527659 Cl\n0.740679 0.250410 0.527659 Cl\n0.250410 0.259321 0.472341 Cl\n0.749590 0.740679 0.472341 Cl\n0.240679 0.750410 0.972341 Cl\n0.759321 0.249590 0.972341 Cl\n",
"nsites": 140,
"nelements": 6,
"elements": [
"Fe",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Fe-H-N-S",
"density": 1.6428905275375816,
"density_atomic": 0.08029973915655625,
"volume": 1743.4676808482434,
"volume_molar": 7.499576988984913,
"formula_full": "Fe4 H64 C16 S16 N32 Cl8",
"formula_reduced": "FeH16C4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -806.5275948200001,
"energy_per_atom": -5.76091139157143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -782.01559482,
"band_gap": 1.9677,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.54e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.856000Z",
"spacegroup": 86
},
{
"id": "mp-766092",
"created_at": "2022-09-04T14:45:29.657301Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n5.166984 0.000000 0.000000\n-2.380778 6.958157 0.000000\n-1.284901 -3.122746 9.871418\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.048843 0.128378 0.305183 Li\n0.951157 0.871622 0.694817 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.506097 0.067135 0.822700 P\n0.995727 0.560297 0.319058 P\n0.004273 0.439703 0.680942 P\n0.493903 0.932865 0.177300 P\n0.718166 0.957822 0.835801 O\n0.190557 0.441346 0.342177 O\n0.636038 0.291357 0.892498 O\n0.356817 0.006425 0.671460 O\n0.141062 0.787533 0.392355 O\n0.866298 0.510182 0.170584 O\n0.250601 0.971607 0.885511 O\n0.740981 0.478323 0.386778 O\n0.259019 0.521677 0.613222 O\n0.749399 0.028393 0.114489 O\n0.133702 0.489818 0.829416 O\n0.858938 0.212467 0.607645 O\n0.643183 0.993575 0.328540 O\n0.363962 0.708643 0.107502 O\n0.809443 0.558654 0.657823 O\n0.281834 0.042178 0.164199 O\n0.859383 0.713695 0.972950 F\n0.344332 0.202626 0.466768 F\n0.655668 0.797374 0.533232 F\n0.140617 0.286305 0.027050 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.161194113046805,
"density_atomic": 0.08452990327586359,
"volume": 354.90399062796644,
"volume_molar": 7.124272626157782,
"formula_full": "Li2 V2 Cr2 P4 O16 F4",
"formula_reduced": "LiVCrP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -231.47509429,
"energy_per_atom": -7.715836476333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.23709429,
"band_gap": 0.906,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.791000Z",
"spacegroup": 2
},
{
"id": "mp-1226404",
"created_at": "2022-09-04T14:45:29.655028Z",
"structure_string": "Cu4 Si4 H72 C28 S12 I4\n1.0\n13.380489 0.000000 0.000000\n0.000000 9.791239 0.000000\n0.000000 2.759691 13.488168\nCu Si H C S I\n4 4 72 28 12 4\ndirect\n0.019379 0.555092 0.093779 Cu\n0.519379 0.444908 0.406221 Cu\n0.980621 0.444908 0.906221 Cu\n0.480621 0.555092 0.593779 Cu\n0.132191 0.815009 0.232429 Si\n0.632191 0.184991 0.267571 Si\n0.867809 0.184991 0.767571 Si\n0.367809 0.815009 0.732429 Si\n0.161689 0.056862 0.255408 H\n0.661689 0.943138 0.244592 H\n0.838311 0.943138 0.744592 H\n0.338311 0.056862 0.755408 H\n0.226232 0.025916 0.148927 H\n0.726232 0.974084 0.351073 H\n0.773768 0.974084 0.851073 H\n0.273768 0.025916 0.648927 H\n0.220192 0.342810 0.104087 H\n0.720192 0.657190 0.395913 H\n0.779808 0.657190 0.895913 H\n0.279808 0.342810 0.604087 H\n0.977873 0.946706 0.176901 H\n0.477873 0.053294 0.323099 H\n0.022127 0.053294 0.823099 H\n0.522127 0.946706 0.676901 H\n0.864831 0.843679 0.004066 H\n0.364831 0.156321 0.495934 H\n0.135169 0.156321 0.995934 H\n0.635169 0.843679 0.504066 H\n0.275044 0.957844 0.268514 H\n0.775044 0.042156 0.231486 H\n0.724956 0.042156 0.731486 H\n0.224956 0.957844 0.768514 H\n0.162901 0.697096 0.406174 H\n0.662901 0.302904 0.093826 H\n0.837099 0.302904 0.593826 H\n0.337099 0.697096 0.906174 H\n0.053473 0.689427 0.583442 H\n0.553473 0.310573 0.916558 H\n0.946527 0.310573 0.416558 H\n0.446527 0.689427 0.083442 H\n0.952311 0.807708 0.583741 H\n0.452311 0.192292 0.916259 H\n0.047689 0.192292 0.416259 H\n0.547689 0.807708 0.083741 H\n0.049133 0.638974 0.359377 H\n0.549133 0.361026 0.140623 H\n0.950867 0.361026 0.640623 H\n0.450867 0.638974 0.859377 H\n0.783815 0.708240 0.066476 H\n0.283815 0.291760 0.433524 H\n0.216185 0.291760 0.933524 H\n0.716185 0.708240 0.566476 H\n0.265223 0.508783 0.040199 H\n0.765223 0.491217 0.459801 H\n0.734777 0.491217 0.959801 H\n0.234777 0.508783 0.540199 H\n0.040702 0.894525 0.075243 H\n0.540702 0.105475 0.424757 H\n0.959298 0.105475 0.924757 H\n0.459298 0.894525 0.575243 H\n0.223298 0.741380 0.097474 H\n0.723298 0.258620 0.402526 H\n0.776702 0.258620 0.902526 H\n0.276702 0.741380 0.597474 H\n0.934767 0.655773 0.532236 H\n0.434767 0.344227 0.967764 H\n0.065233 0.344227 0.467764 H\n0.565233 0.655773 0.032236 H\n0.288268 0.685088 0.212789 H\n0.788268 0.314912 0.287211 H\n0.711732 0.314912 0.787211 H\n0.211732 0.685088 0.712789 H\n0.324704 0.420185 0.153773 H\n0.824704 0.579815 0.346227 H\n0.675296 0.579815 0.846227 H\n0.175296 0.420185 0.653773 H\n0.790839 0.869976 0.108344 H\n0.290839 0.130024 0.391656 H\n0.209161 0.130024 0.891656 H\n0.709161 0.869976 0.608344 H\n0.205520 0.979645 0.225648 C\n0.705520 0.020355 0.274352 C\n0.794480 0.020355 0.774352 C\n0.294480 0.979645 0.725648 C\n0.016495 0.859911 0.152833 C\n0.516495 0.140089 0.347167 C\n0.983505 0.140089 0.847167 C\n0.483505 0.859911 0.652833 C\n0.094088 0.731445 0.363735 C\n0.594088 0.268555 0.136265 C\n0.905912 0.268555 0.636265 C\n0.405912 0.731445 0.863735 C\n0.833093 0.794114 0.075946 C\n0.333093 0.205886 0.424054 C\n0.166907 0.205886 0.924054 C\n0.666907 0.794114 0.575946 C\n0.988285 0.737048 0.541443 C\n0.488285 0.262952 0.958557 C\n0.011715 0.262952 0.458557 C\n0.511715 0.737048 0.041443 C\n0.214593 0.692389 0.176526 C\n0.714593 0.307611 0.323474 C\n0.785407 0.307611 0.823474 C\n0.285407 0.692389 0.676526 C\n0.253985 0.441578 0.113332 C\n0.753985 0.558422 0.386668 C\n0.746015 0.558422 0.886668 C\n0.246015 0.441578 0.613332 C\n0.931062 0.715513 0.159480 S\n0.431062 0.284487 0.340520 S\n0.068938 0.284487 0.840520 S\n0.568938 0.715513 0.659480 S\n0.164046 0.519358 0.184374 S\n0.664046 0.480642 0.315626 S\n0.835954 0.480642 0.815626 S\n0.335954 0.519358 0.684374 S\n0.023251 0.847687 0.424460 S\n0.523251 0.152313 0.075540 S\n0.976749 0.152313 0.575540 S\n0.476749 0.847687 0.924460 S\n0.933533 0.314807 0.093578 I\n0.433533 0.685193 0.406422 I\n0.066467 0.685193 0.906422 I\n0.566467 0.314807 0.593578 I\n",
"nsites": 124,
"nelements": 6,
"elements": [
"Cu",
"Si",
"H",
"C",
"S",
"I"
],
"chemical_system": "C-Cu-H-I-S-Si",
"density": 1.5672172494498895,
"density_atomic": 0.07017122877594009,
"volume": 1767.1060085884715,
"volume_molar": 8.58206542061415,
"formula_full": "Cu4 Si4 H72 C28 S12 I4",
"formula_reduced": "CuSiH18C7S3I",
"formula_anonymous": "ABCD3E7F18",
"energy": -623.12879611,
"energy_per_atom": -5.025232226693549,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -615.57679611,
"band_gap": 3.0379,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.809000Z",
"spacegroup": 14
},
{
"id": "mp-1233091",
"created_at": "2022-09-04T14:45:29.544033Z",
"structure_string": "Ba1 Mg1 Al3 P2 H2 O14\n1.0\n4.913292 3.475630 -3.330120\n-4.913329 3.475666 3.330118\n0.922597 -0.000008 8.075305\nBa Mg Al P H O\n1 1 3 2 2 14\ndirect\n0.028828 0.971167 0.085798 Ba\n0.771920 0.228079 0.321944 Mg\n0.022950 0.977048 0.595482 Al\n0.514198 0.941641 0.593727 Al\n0.058357 0.485796 0.593729 Al\n0.294160 0.705845 0.916649 P\n0.663545 0.336456 0.987036 P\n0.392429 0.607576 0.489554 H\n0.653298 0.346699 0.614575 H\n0.357562 0.642450 0.122478 O\n0.598730 0.401271 0.779516 O\n0.142511 0.857490 0.830530 O\n0.812954 0.187047 0.093722 O\n0.146460 0.488717 0.830368 O\n0.511288 0.853545 0.830368 O\n0.465651 0.193731 0.092689 O\n0.806273 0.534347 0.092691 O\n0.314343 0.685652 0.500919 O\n0.712909 0.287091 0.557896 O\n0.724800 0.928826 0.528012 O\n0.071174 0.275195 0.528016 O\n0.000783 0.774536 0.476258 O\n0.225458 0.999211 0.476257 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Ba",
"Mg",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-Ba-H-Mg-O-P",
"density": 2.9646284208165947,
"density_atomic": 0.0773994248025304,
"volume": 297.1598310798825,
"volume_molar": 7.780601439047285,
"formula_full": "Ba1 Mg1 Al3 P2 H2 O14",
"formula_reduced": "BaMgAl3P2(HO7)2",
"formula_anonymous": "ABC2D2E3F14",
"energy": -160.45738742,
"energy_per_atom": -6.976408148695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.83938742,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6414992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.675000Z",
"spacegroup": 8
},
{
"id": "mp-561214",
"created_at": "2022-09-04T14:45:29.464765Z",
"structure_string": "Sb4 H12 C4 S4 Cl24 O4\n1.0\n20.165609 0.000000 0.000000\n0.000000 6.774275 0.000000\n0.000000 5.246128 9.220758\nSb H C S Cl O\n4 12 4 4 24 4\ndirect\n0.625486 0.050393 0.285273 Sb\n0.125486 0.949607 0.214727 Sb\n0.374514 0.949607 0.714727 Sb\n0.874514 0.050393 0.785273 Sb\n0.137253 0.038943 0.707155 H\n0.943307 0.961060 0.369066 H\n0.637253 0.961057 0.792845 H\n0.117591 0.255487 0.523788 H\n0.443307 0.038940 0.130934 H\n0.862747 0.961057 0.292845 H\n0.362747 0.038943 0.207155 H\n0.882409 0.744513 0.476212 H\n0.382409 0.255487 0.023788 H\n0.556693 0.961060 0.869066 H\n0.617591 0.744513 0.976212 H\n0.056693 0.038940 0.630934 H\n0.890417 0.921962 0.391576 C\n0.390417 0.078038 0.108424 C\n0.609583 0.921962 0.891576 C\n0.109583 0.078038 0.608424 C\n0.644445 0.089871 0.962392 S\n0.855555 0.089871 0.462392 S\n0.355555 0.910129 0.037608 S\n0.144445 0.910129 0.537608 S\n0.656484 0.045668 0.501697 Cl\n0.343516 0.954332 0.498303 Cl\n0.206624 0.668130 0.359541 Cl\n0.540770 0.773723 0.391124 Cl\n0.793376 0.331870 0.640459 Cl\n0.623589 0.405902 0.791211 Cl\n0.293376 0.668130 0.859541 Cl\n0.545224 0.344358 0.214298 Cl\n0.706624 0.331870 0.140459 Cl\n0.703401 0.762581 0.317357 Cl\n0.459230 0.226277 0.608876 Cl\n0.376411 0.594098 0.208789 Cl\n0.296599 0.237419 0.682643 Cl\n0.045224 0.655642 0.285702 Cl\n0.203401 0.237419 0.182643 Cl\n0.843516 0.045668 0.001697 Cl\n0.454776 0.655642 0.785702 Cl\n0.796599 0.762581 0.817357 Cl\n0.959230 0.773723 0.891124 Cl\n0.876411 0.405902 0.291211 Cl\n0.156484 0.954332 0.998303 Cl\n0.040770 0.226277 0.108876 Cl\n0.123589 0.594098 0.708789 Cl\n0.954776 0.344358 0.714298 Cl\n0.094700 0.952144 0.417223 O\n0.905300 0.047856 0.582777 O\n0.594700 0.047856 0.082777 O\n0.405300 0.952144 0.917223 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Sb",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-S-Sb",
"density": 2.0964739226674514,
"density_atomic": 0.041282173487929064,
"volume": 1259.623600370868,
"volume_molar": 14.587751203944915,
"formula_full": "Sb4 H12 C4 S4 Cl24 O4",
"formula_reduced": "SbH3CSCl6O",
"formula_anonymous": "ABCDE3F6",
"energy": -220.17259926,
"energy_per_atom": -4.234088447307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.68859926,
"band_gap": 1.9195,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.55e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.848000Z",
"spacegroup": 14
}
]
}