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=73",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=71",
"results": [
{
"id": "mp-766957",
"created_at": "2022-09-04T14:39:06.658480Z",
"structure_string": "Fe4 B4 P8 H20 N4 O36\n1.0\n8.390516 0.000000 0.000000\n0.000000 9.473411 0.000000\n0.000000 2.080396 9.577578\nFe B P H N O\n4 4 8 20 4 36\ndirect\n0.346494 0.788137 0.930619 Fe\n0.153506 0.788137 0.430619 Fe\n0.846494 0.211863 0.569381 Fe\n0.653506 0.211863 0.069381 Fe\n0.937550 0.667611 0.691564 B\n0.562450 0.667611 0.191564 B\n0.437550 0.332389 0.808436 B\n0.062450 0.332389 0.308436 B\n0.062411 0.924491 0.705118 P\n0.437589 0.924491 0.205118 P\n0.257123 0.578142 0.716341 P\n0.242877 0.578142 0.216341 P\n0.757123 0.421858 0.783659 P\n0.742877 0.421858 0.283659 P\n0.562411 0.075509 0.794882 P\n0.937589 0.075509 0.294882 P\n0.686366 0.887845 0.521545 H\n0.554193 0.845191 0.653921 H\n0.501310 0.829541 0.489129 H\n0.813634 0.887845 0.021545 H\n0.945807 0.845191 0.153921 H\n0.635050 0.714816 0.584389 H\n0.998690 0.829541 0.989129 H\n0.864950 0.714816 0.084389 H\n0.917462 0.600209 0.503464 H\n0.582538 0.600209 0.003464 H\n0.417462 0.399791 0.996536 H\n0.082538 0.399791 0.496536 H\n0.135050 0.285184 0.915611 H\n0.001310 0.170459 0.010871 H\n0.364950 0.285184 0.415611 H\n0.054193 0.154809 0.846079 H\n0.186366 0.112155 0.978455 H\n0.498690 0.170459 0.510871 H\n0.445807 0.154809 0.346079 H\n0.313634 0.112155 0.478455 H\n0.593899 0.819210 0.561228 N\n0.906101 0.819210 0.061228 N\n0.093899 0.180790 0.938772 N\n0.406101 0.180790 0.438772 N\n0.494174 0.923188 0.805729 O\n0.153128 0.887506 0.845964 O\n0.165757 0.911434 0.578438 O\n0.005826 0.923188 0.305729 O\n0.918834 0.813936 0.718786 O\n0.346872 0.887506 0.345964 O\n0.334243 0.911434 0.078438 O\n0.581166 0.813936 0.218786 O\n0.370496 0.655191 0.799074 O\n0.947457 0.686810 0.536415 O\n0.079510 0.591605 0.762204 O\n0.790240 0.589244 0.742477 O\n0.276396 0.629178 0.558257 O\n0.129504 0.655191 0.299074 O\n0.552543 0.686810 0.036415 O\n0.420490 0.591605 0.262204 O\n0.709760 0.589244 0.242477 O\n0.223604 0.629178 0.058257 O\n0.776396 0.370822 0.941743 O\n0.290240 0.410756 0.757523 O\n0.579510 0.408395 0.737796 O\n0.447457 0.313190 0.963585 O\n0.870496 0.344809 0.700926 O\n0.723604 0.370822 0.441743 O\n0.209760 0.410756 0.257523 O\n0.920490 0.408395 0.237796 O\n0.052543 0.313190 0.463585 O\n0.629504 0.344809 0.200926 O\n0.418834 0.186064 0.781214 O\n0.665757 0.088566 0.921562 O\n0.653128 0.112494 0.654036 O\n0.081166 0.186064 0.281214 O\n0.994174 0.076812 0.694271 O\n0.834243 0.088566 0.421562 O\n0.846872 0.112494 0.154036 O\n0.505826 0.076812 0.194271 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Fe",
"B",
"P",
"H",
"N",
"O"
],
"chemical_system": "B-Fe-H-N-O-P",
"density": 2.5445569091225653,
"density_atomic": 0.09983040785411108,
"volume": 761.2910898958154,
"volume_molar": 6.032371187745282,
"formula_full": "Fe4 B4 P8 H20 N4 O36",
"formula_reduced": "FeBP2H5NO9",
"formula_anonymous": "ABCD2E5F9",
"energy": -531.5058903400001,
"energy_per_atom": -6.993498557105264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.30589034,
"band_gap": 2.8005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.003502,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.564000Z",
"spacegroup": 14
},
{
"id": "mp-764581",
"created_at": "2022-09-04T14:39:08.064228Z",
"structure_string": "Li6 V3 Fe3 P6 O24 F6\n1.0\n5.224733 0.000000 0.000000\n-2.378356 7.019857 0.000000\n-0.638746 -1.373719 14.941114\nLi V Fe P O F\n6 3 3 6 24 6\ndirect\n0.935707 0.016538 0.204782 Li\n0.731073 0.649220 0.461548 Li\n0.396879 0.315738 0.128195 Li\n0.603121 0.684262 0.871805 Li\n0.268927 0.350780 0.538452 Li\n0.064293 0.983462 0.795218 Li\n0.000000 0.500000 0.000000 V\n0.666503 0.666755 0.666688 V\n0.333497 0.333245 0.333312 V\n0.000000 0.000000 0.000000 Fe\n0.666867 0.166807 0.666651 Fe\n0.333133 0.833193 0.333349 Fe\n0.891040 0.451728 0.213733 P\n0.775753 0.214894 0.453212 P\n0.557191 0.117399 0.880035 P\n0.442809 0.882601 0.119965 P\n0.224247 0.785106 0.546788 P\n0.108960 0.548272 0.786267 P\n0.987600 0.347722 0.737342 O\n0.861312 0.210803 0.553268 O\n0.761570 0.001782 0.887958 O\n0.654040 0.014237 0.403994 O\n0.805487 0.457597 0.113857 O\n0.952248 0.670266 0.583963 O\n0.907589 0.665672 0.778535 O\n0.618539 0.336670 0.250344 O\n0.677220 0.318264 0.928802 O\n0.574401 0.332197 0.445178 O\n0.472207 0.123192 0.780354 O\n0.714043 0.996358 0.081546 O\n0.285957 0.003642 0.918454 O\n0.527793 0.876808 0.219646 O\n0.425599 0.667803 0.554822 O\n0.322780 0.681736 0.071198 O\n0.381461 0.663330 0.749656 O\n0.092411 0.334328 0.221465 O\n0.047752 0.329734 0.416037 O\n0.194513 0.542403 0.886143 O\n0.345960 0.985763 0.596006 O\n0.238430 0.998218 0.112042 O\n0.138688 0.789197 0.446732 O\n0.012400 0.652278 0.262658 O\n0.846292 0.714070 0.975794 F\n0.820709 0.955180 0.690732 F\n0.512830 0.378275 0.642478 F\n0.487170 0.621725 0.357522 F\n0.179291 0.044820 0.309268 F\n0.153708 0.285930 0.024206 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.169074092449063,
"density_atomic": 0.08759229211464656,
"volume": 547.9934231789989,
"volume_molar": 6.875194854037871,
"formula_full": "Li6 V3 Fe3 P6 O24 F6",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -356.13751223,
"energy_per_atom": -7.419531504791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.00951223,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 21.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.331000Z",
"spacegroup": 2
},
{
"id": "mp-720432",
"created_at": "2022-09-04T14:39:15.833986Z",
"structure_string": "Na2 Ca9 Nd1 Y5 Ho1 F41\n1.0\n9.776735 0.000000 0.000000\n-3.252989 9.898740 0.000000\n-3.180363 -4.891700 8.651999\nNa Ca Nd Y Ho F\n2 9 1 5 1 41\ndirect\n0.386391 0.632361 0.040289 Na\n0.952099 0.160229 0.269130 Na\n0.072251 0.515688 0.212761 Ca\n0.134981 0.211764 0.673979 Ca\n0.231363 0.571979 0.629144 Ca\n0.343927 0.942715 0.590909 Ca\n0.439425 0.306703 0.525409 Ca\n0.564119 0.694087 0.497221 Ca\n0.610338 0.365573 0.939308 Ca\n0.773316 0.421716 0.367866 Ca\n0.927930 0.485644 0.796117 Ca\n0.865932 0.800236 0.287386 Nd\n0.013310 0.833277 0.717886 Y\n0.681154 0.722428 0.883018 Y\n0.188413 0.876132 0.168620 Y\n0.802337 0.099737 0.837196 Y\n0.332760 0.278096 0.109687 Y\n0.655564 0.053119 0.417158 Ho\n0.020513 0.442118 0.383498 F\n0.198799 0.307233 0.520884 F\n0.129746 0.780081 0.323500 F\n0.139660 0.452487 0.764774 F\n0.317274 0.686460 0.472892 F\n0.087626 0.941575 0.558219 F\n0.466523 0.555088 0.615203 F\n0.336572 0.362776 0.942124 F\n0.232871 0.815351 0.701678 F\n0.405135 0.047892 0.426443 F\n0.149016 0.624367 0.063241 F\n0.444037 0.689520 0.867829 F\n0.289785 0.474052 0.203722 F\n0.204796 0.077958 0.878072 F\n0.378970 0.208892 0.686283 F\n0.624607 0.863548 0.770715 F\n0.576489 0.116209 0.828059 F\n0.433752 0.897140 0.191277 F\n0.296073 0.119211 0.201748 F\n0.626987 0.796882 0.327395 F\n0.761034 0.899592 0.121831 F\n0.654824 0.471430 0.781377 F\n0.560162 0.295748 0.115661 F\n0.942401 0.245413 0.090586 F\n0.852582 0.369676 0.934120 F\n0.588299 0.957132 0.567629 F\n0.730243 0.175447 0.298730 F\n0.626776 0.607858 0.046644 F\n0.519401 0.425387 0.367190 F\n0.892191 0.054690 0.438770 F\n0.881842 0.969692 0.674605 F\n0.683113 0.300826 0.531430 F\n0.836386 0.534371 0.206002 F\n0.906597 0.716427 0.045040 F\n0.866842 0.212436 0.688925 F\n0.945747 0.989018 0.941008 F\n0.813545 0.684759 0.454476 F\n0.077921 0.999338 0.290185 F\n0.966842 0.571916 0.623057 F\n0.773869 0.691253 0.701260 F\n0.094348 0.784569 0.914434 F\n",
"nsites": 59,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Nd",
"Y",
"Ho",
"F"
],
"chemical_system": "Ca-F-Ho-Na-Nd-Y",
"density": 3.8459871042008356,
"density_atomic": 0.07046310717295579,
"volume": 837.3176030285051,
"volume_molar": 8.54651604451434,
"formula_full": "Na2 Ca9 Nd1 Y5 Ho1 F41",
"formula_reduced": "Na2Ca9NdY5HoF41",
"formula_anonymous": "ABC2D5E9F41",
"energy": -388.81330665,
"energy_per_atom": -6.590056044915254,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.87130665,
"band_gap": 6.1081,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.62e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.437000Z",
"spacegroup": 1
},
{
"id": "mp-778070",
"created_at": "2022-09-04T14:39:15.959840Z",
"structure_string": "Li4 Mn2 V2 P4 H4 O20\n1.0\n6.956336 0.000000 0.000000\n-3.422622 6.577497 0.000000\n-0.321251 -0.436866 8.033781\nLi Mn V P H O\n4 2 2 4 4 20\ndirect\n0.072818 0.822868 0.675921 Li\n0.428569 0.173313 0.825476 Li\n0.571431 0.826687 0.174524 Li\n0.927182 0.177132 0.324079 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.478426 0.766323 0.843855 P\n0.022603 0.232064 0.658473 P\n0.977397 0.767936 0.341527 P\n0.521574 0.233677 0.156145 P\n0.789143 0.660546 0.848019 H\n0.289874 0.669879 0.351801 H\n0.710126 0.330121 0.648199 H\n0.210857 0.339454 0.151981 H\n0.324184 0.656615 0.982202 O\n0.113953 0.120167 0.773709 O\n0.381786 0.875504 0.732753 O\n0.687784 0.927229 0.942597 O\n0.181969 0.925280 0.443696 O\n0.535669 0.618447 0.741325 O\n0.183292 0.342598 0.521029 O\n0.031808 0.618908 0.239284 O\n0.942005 0.724520 0.896048 O\n0.444232 0.737078 0.395091 O\n0.555768 0.262922 0.604909 O\n0.057995 0.275480 0.103952 O\n0.968192 0.381092 0.760716 O\n0.816708 0.657402 0.478971 O\n0.464331 0.381553 0.258675 O\n0.818031 0.074720 0.556304 O\n0.312216 0.072771 0.057403 O\n0.618214 0.124496 0.267247 O\n0.886047 0.879833 0.226291 O\n0.675816 0.343385 0.017798 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1054273247980895,
"density_atomic": 0.09793576104942878,
"volume": 367.5878924536113,
"volume_molar": 6.149072305631636,
"formula_full": "Li4 Mn2 V2 P4 H4 O20",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -264.75618768000004,
"energy_per_atom": -7.354338546666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.28018768,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.030000Z",
"spacegroup": 2
},
{
"id": "mp-727288",
"created_at": "2022-09-04T14:39:16.031017Z",
"structure_string": "V4 H80 C8 S8 N24 O52\n1.0\n7.397761 0.000000 0.000000\n-0.016352 12.484218 0.000000\n-1.438306 -5.598909 18.616850\nV H C S N O\n4 80 8 8 24 52\ndirect\n0.442891 0.605126 0.791985 V\n0.557109 0.394874 0.208015 V\n0.975465 0.103414 0.790395 V\n0.024535 0.896586 0.209605 V\n0.391512 0.389027 0.779579 H\n0.608488 0.610973 0.220421 H\n0.195790 0.426542 0.749111 H\n0.804210 0.573458 0.250889 H\n0.497856 0.797695 0.755810 H\n0.502144 0.202305 0.244190 H\n0.696310 0.753830 0.781702 H\n0.303690 0.246170 0.218298 H\n0.790621 0.549227 0.792466 H\n0.209379 0.450773 0.207534 H\n0.700951 0.485846 0.712548 H\n0.299049 0.514154 0.287452 H\n0.296752 0.512048 0.650126 H\n0.703248 0.487952 0.349874 H\n0.389956 0.627724 0.650136 H\n0.610044 0.372276 0.349864 H\n0.977235 0.126007 0.648911 H\n0.022765 0.873993 0.351089 H\n0.070584 0.010566 0.648863 H\n0.929416 0.989434 0.351137 H\n0.206028 0.924819 0.748190 H\n0.793972 0.075181 0.251810 H\n0.021576 0.887441 0.778675 H\n0.978424 0.112559 0.221325 H\n0.686601 0.984015 0.711924 H\n0.313399 0.015985 0.288076 H\n0.625960 0.049348 0.791510 H\n0.374040 0.950652 0.208490 H\n0.718439 0.252083 0.780321 H\n0.281561 0.747917 0.219679 H\n0.907411 0.296761 0.755472 H\n0.092589 0.703239 0.244528 H\n0.742602 0.539628 0.585270 H\n0.257398 0.460372 0.414730 H\n0.617719 0.655846 0.577522 H\n0.382281 0.344154 0.422478 H\n0.771439 0.821877 0.583267 H\n0.228561 0.178123 0.416733 H\n0.003997 0.818463 0.570808 H\n0.996003 0.181537 0.429192 H\n0.167863 0.660721 0.569691 H\n0.832137 0.339279 0.430309 H\n0.052779 0.536946 0.569116 H\n0.947221 0.463054 0.430884 H\n0.346676 0.444037 0.043648 H\n0.653324 0.555963 0.956352 H\n0.367093 0.577742 0.101904 H\n0.632907 0.422258 0.898096 H\n0.214394 0.419365 0.924775 H\n0.785606 0.580635 0.075225 H\n0.103776 0.533155 0.903978 H\n0.896224 0.466845 0.096022 H\n0.214944 0.726959 0.073628 H\n0.785056 0.273041 0.926372 H\n0.155960 0.712751 0.983180 H\n0.844040 0.287249 0.016820 H\n0.720136 0.155825 0.578222 H\n0.279864 0.844175 0.421778 H\n0.597061 0.036710 0.581325 H\n0.402939 0.963290 0.418675 H\n0.282803 0.036947 0.568765 H\n0.717197 0.963053 0.431235 H\n0.167019 0.159061 0.566136 H\n0.832981 0.840939 0.433864 H\n0.333242 0.318248 0.573616 H\n0.666758 0.681752 0.426384 H\n0.572070 0.319540 0.580593 H\n0.427930 0.680460 0.419407 H\n0.813135 0.061866 0.956690 H\n0.186865 0.938134 0.043310 H\n0.825703 0.928045 0.898785 H\n0.174297 0.071955 0.101215 H\n0.746005 0.081670 0.077096 H\n0.253995 0.918330 0.922904 H\n0.638825 0.967829 0.096124 H\n0.361175 0.032171 0.903876 H\n0.670067 0.788682 0.017517 H\n0.329933 0.211318 0.982483 H\n0.685423 0.775681 0.926347 H\n0.314577 0.224319 0.073653 H\n0.889927 0.669076 0.569625 C\n0.110073 0.330924 0.430375 C\n0.226512 0.567182 0.005790 C\n0.773488 0.432818 0.994210 C\n0.445172 0.168366 0.568410 C\n0.554828 0.831634 0.431590 C\n0.724315 0.935236 0.994849 C\n0.275685 0.064764 0.005151 C\n0.395738 0.856340 0.634377 S\n0.604262 0.143660 0.365623 S\n0.964269 0.357104 0.635221 S\n0.035731 0.642896 0.364779 S\n0.055995 0.714378 0.839054 S\n0.944005 0.285622 0.160946 S\n0.381015 0.214555 0.838597 S\n0.618985 0.785445 0.161403 S\n0.736483 0.613112 0.571694 N\n0.263517 0.386888 0.428306 N\n0.884400 0.775998 0.568546 N\n0.115600 0.224002 0.431454 N\n0.048184 0.616517 0.564815 N\n0.951816 0.383483 0.435185 N\n0.307196 0.524300 0.055917 N\n0.692804 0.475700 0.944083 N\n0.174739 0.500615 0.940391 N\n0.825261 0.499385 0.059609 N\n0.193905 0.676255 0.022660 N\n0.806095 0.323745 0.977340 N\n0.598872 0.113006 0.571924 N\n0.401128 0.886994 0.428076 N\n0.284608 0.114835 0.561577 N\n0.715392 0.885165 0.438423 N\n0.451155 0.275254 0.568087 N\n0.548845 0.724746 0.431913 N\n0.782990 0.978749 0.945014 N\n0.217010 0.021251 0.054986 N\n0.696352 0.000485 0.060382 N\n0.303648 0.999515 0.939618 N\n0.689078 0.825214 0.977840 N\n0.310922 0.174786 0.022160 N\n0.493007 0.630551 0.878036 O\n0.506993 0.369449 0.121964 O\n0.323073 0.452403 0.769712 O\n0.676927 0.547597 0.230288 O\n0.562021 0.746137 0.780135 O\n0.437979 0.253863 0.219865 O\n0.675068 0.516766 0.763391 O\n0.324932 0.483234 0.236609 O\n0.402900 0.562824 0.669476 O\n0.597100 0.437176 0.330524 O\n0.957270 0.128855 0.876251 O\n0.042730 0.871146 0.123749 O\n0.971377 0.060799 0.667943 O\n0.028623 0.939201 0.332057 O\n0.086489 0.950583 0.768642 O\n0.913511 0.049417 0.231358 O\n0.730865 0.016712 0.762776 O\n0.269135 0.983288 0.237224 O\n0.851938 0.244253 0.779018 O\n0.148062 0.755747 0.220982 O\n0.396432 0.732832 0.599326 O\n0.603568 0.267168 0.400674 O\n0.569028 0.909153 0.623893 O\n0.430972 0.090847 0.376107 O\n0.382321 0.876644 0.713726 O\n0.617679 0.123356 0.286274 O\n0.237486 0.906244 0.603807 O\n0.762514 0.093756 0.396193 O\n0.788436 0.410506 0.623762 O\n0.211564 0.589494 0.376238 O\n0.114085 0.407204 0.606461 O\n0.885915 0.592796 0.393539 O\n0.005591 0.376298 0.714657 O\n0.994409 0.623702 0.285343 O\n0.948407 0.233767 0.599287 O\n0.051593 0.766233 0.400713 O\n0.134742 0.783054 0.909466 O\n0.865258 0.216946 0.090534 O\n0.963113 0.613203 0.846355 O\n0.036887 0.386797 0.153645 O\n0.925762 0.780600 0.805489 O\n0.074238 0.219400 0.194511 O\n0.203899 0.680910 0.787522 O\n0.796101 0.319090 0.212478 O\n0.328595 0.282310 0.909137 O\n0.671405 0.717690 0.090863 O\n0.478897 0.114165 0.845944 O\n0.521103 0.885835 0.154056 O\n0.497199 0.282227 0.805572 O\n0.502801 0.717773 0.194428 O\n0.214011 0.179517 0.786788 O\n0.785989 0.820483 0.213212 O\n",
"nsites": 176,
"nelements": 6,
"elements": [
"V",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-V",
"density": 1.743376876878725,
"density_atomic": 0.10236342959402435,
"volume": 1719.3640414161575,
"volume_molar": 5.883097883574188,
"formula_full": "V4 H80 C8 S8 N24 O52",
"formula_reduced": "VH20C2S2N6O13",
"formula_anonymous": "AB2C2D6E13F20",
"energy": -1067.2179879,
"energy_per_atom": -6.063738567613637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1016.0299879,
"band_gap": 3.0467,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.299000Z",
"spacegroup": 2
},
{
"id": "mp-1198425",
"created_at": "2022-09-04T14:39:15.725535Z",
"structure_string": "Ga4 B4 P8 H20 N4 O36\n1.0\n0.000000 -8.605267 0.000000\n-9.200349 0.000000 2.162062\n0.141810 0.000000 -9.696238\nGa B P H N O\n4 4 8 20 4 36\ndirect\n0.658623 0.200902 0.934234 Ga\n0.158623 0.799098 0.565766 Ga\n0.341377 0.799098 0.065766 Ga\n0.841377 0.200902 0.434234 Ga\n0.452951 0.336602 0.194728 B\n0.952951 0.663398 0.305272 B\n0.547049 0.663398 0.805272 B\n0.047049 0.336602 0.694728 B\n0.564699 0.071832 0.207250 P\n0.064699 0.928168 0.292750 P\n0.435301 0.928168 0.792750 P\n0.935301 0.071832 0.707250 P\n0.734831 0.416620 0.723392 P\n0.234831 0.583380 0.776608 P\n0.265169 0.583380 0.276608 P\n0.765169 0.416620 0.223392 P\n0.444014 0.389030 0.996737 H\n0.944014 0.610970 0.503263 H\n0.555986 0.610970 0.003263 H\n0.055986 0.389030 0.496737 H\n0.534110 0.790315 0.511069 H\n0.034110 0.209685 0.988931 H\n0.465890 0.209685 0.488931 H\n0.965890 0.790315 0.011069 H\n0.670317 0.721752 0.385867 H\n0.170317 0.278248 0.114133 H\n0.329683 0.278248 0.614133 H\n0.829683 0.721752 0.885867 H\n0.683552 0.896258 0.481213 H\n0.183552 0.103742 0.018787 H\n0.316448 0.103742 0.518787 H\n0.816448 0.896258 0.981213 H\n0.543100 0.845360 0.357356 H\n0.043100 0.154640 0.142644 H\n0.456900 0.154640 0.642644 H\n0.956900 0.845360 0.857356 H\n0.607430 0.813287 0.435454 N\n0.107430 0.186713 0.064546 N\n0.392570 0.186713 0.564546 N\n0.892570 0.813287 0.935454 N\n0.662516 0.073739 0.074470 O\n0.162516 0.926261 0.425530 O\n0.337484 0.926261 0.925530 O\n0.837484 0.073739 0.574470 O\n0.841786 0.102166 0.846839 O\n0.341786 0.897834 0.653161 O\n0.158214 0.897834 0.153161 O\n0.658214 0.102166 0.346839 O\n0.517014 0.074405 0.801050 O\n0.017014 0.925595 0.698950 O\n0.482986 0.925595 0.198950 O\n0.982986 0.074405 0.301050 O\n0.633719 0.344568 0.816001 O\n0.133719 0.655432 0.683999 O\n0.366281 0.655432 0.183999 O\n0.866281 0.344568 0.316001 O\n0.463814 0.305666 0.036322 O\n0.963814 0.694334 0.463678 O\n0.536186 0.694334 0.963678 O\n0.036186 0.305666 0.536322 O\n0.787561 0.350461 0.064587 O\n0.287561 0.649539 0.435413 O\n0.212439 0.649539 0.935413 O\n0.712439 0.350461 0.564587 O\n0.911235 0.419418 0.765309 O\n0.411235 0.580582 0.734691 O\n0.088765 0.580582 0.234691 O\n0.588765 0.419418 0.265309 O\n0.435202 0.194310 0.227882 O\n0.935202 0.805690 0.272118 O\n0.564798 0.805690 0.772118 O\n0.064798 0.194310 0.727882 O\n0.693391 0.584373 0.758420 O\n0.193391 0.415627 0.741580 O\n0.306609 0.415627 0.241580 O\n0.806609 0.584373 0.258420 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Ga",
"B",
"P",
"H",
"N",
"O"
],
"chemical_system": "B-Ga-H-N-O-P",
"density": 2.652623437890032,
"density_atomic": 0.09934290897112949,
"volume": 765.0269232813257,
"volume_molar": 6.061973443670874,
"formula_full": "Ga4 B4 P8 H20 N4 O36",
"formula_reduced": "GaBP2H5NO9",
"formula_anonymous": "ABCD2E5F9",
"energy": -514.82364811,
"energy_per_atom": -6.773995369868421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.64764811,
"band_gap": 4.6499,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.115000Z",
"spacegroup": 14
},
{
"id": "mp-772274",
"created_at": "2022-09-04T14:39:14.631698Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.540914 0.000000 0.000000\n0.000000 8.535982 0.000000\n0.000000 0.722333 10.068165\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.001307 0.256806 0.878315 Na\n0.501307 0.743194 0.121685 Na\n0.255996 0.086294 0.623182 Li\n0.250168 0.092302 0.128994 Li\n0.019800 0.272447 0.375358 Li\n0.473338 0.275368 0.371700 Li\n0.480030 0.275738 0.873325 Li\n0.519800 0.727553 0.624642 Li\n0.973338 0.724632 0.628300 Li\n0.980030 0.724262 0.126675 Li\n0.755996 0.913706 0.376818 Li\n0.750168 0.907698 0.871006 Li\n0.745722 0.338168 0.640874 Fe\n0.748707 0.340216 0.146861 Fe\n0.245722 0.661832 0.359126 Fe\n0.248707 0.659784 0.853139 Fe\n0.250937 0.409469 0.603167 P\n0.248206 0.410246 0.109230 P\n0.750937 0.590531 0.396833 P\n0.748206 0.589754 0.890770 P\n0.750465 0.034577 0.606430 C\n0.756877 0.039920 0.105157 C\n0.250465 0.965423 0.393570 C\n0.256877 0.960080 0.894843 C\n0.247792 0.112204 0.419189 O\n0.280750 0.102505 0.928101 O\n0.756549 0.076990 0.727930 O\n0.752161 0.074896 0.228509 O\n0.746546 0.142742 0.507824 O\n0.736512 0.153141 0.011389 O\n0.059346 0.312312 0.648846 O\n0.432513 0.303755 0.656066 O\n0.063903 0.299879 0.149435 O\n0.435550 0.316900 0.169414 O\n0.255668 0.427684 0.447841 O\n0.757159 0.424404 0.343766 O\n0.269407 0.431041 0.955099 O\n0.724587 0.426450 0.835520 O\n0.257159 0.575596 0.656234 O\n0.755668 0.572316 0.552159 O\n0.224587 0.573550 0.164480 O\n0.769407 0.568959 0.044901 O\n0.559346 0.687688 0.351154 O\n0.932513 0.696245 0.343934 O\n0.563903 0.700121 0.850565 O\n0.935550 0.683100 0.830586 O\n0.246546 0.857258 0.492176 O\n0.236512 0.846859 0.988611 O\n0.256549 0.923010 0.272070 O\n0.252161 0.925104 0.771491 O\n0.747792 0.887796 0.580811 O\n0.780750 0.897495 0.071899 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.831948208218208,
"density_atomic": 0.09250412291044208,
"volume": 562.1371065843609,
"volume_molar": 6.510132273596432,
"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.60427155,
"energy_per_atom": -7.184697529807693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.34427155,
"band_gap": 4.0342,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9999707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.071000Z",
"spacegroup": 4
},
{
"id": "mp-1198491",
"created_at": "2022-09-04T14:39:08.795668Z",
"structure_string": "Be4 Ni2 H40 N4 O12 F16\n1.0\n12.572175 0.000000 0.000000\n0.000000 6.164317 0.000000\n0.000000 2.649119 8.817793\nBe Ni H N O F\n4 2 40 4 12 16\ndirect\n0.358209 0.253418 0.902975 Be\n0.858209 0.746582 0.597025 Be\n0.641791 0.746582 0.097025 Be\n0.141791 0.253418 0.402975 Be\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.167711 0.785946 0.557463 H\n0.667711 0.214054 0.942537 H\n0.832289 0.214054 0.442537 H\n0.332289 0.785946 0.057463 H\n0.202634 0.585780 0.722373 H\n0.702634 0.414220 0.777627 H\n0.797366 0.414220 0.277627 H\n0.297366 0.585780 0.222373 H\n0.150173 0.507071 0.577519 H\n0.650173 0.492929 0.922481 H\n0.849827 0.492929 0.422481 H\n0.349827 0.507071 0.077519 H\n0.072620 0.637017 0.675755 H\n0.572620 0.362983 0.824245 H\n0.927380 0.362983 0.324245 H\n0.427380 0.637017 0.175755 H\n0.409632 0.667894 0.704234 H\n0.909632 0.332106 0.795766 H\n0.590368 0.332106 0.295766 H\n0.090368 0.667894 0.204234 H\n0.371346 0.894138 0.740886 H\n0.871346 0.105862 0.759114 H\n0.628654 0.105862 0.259114 H\n0.128654 0.894138 0.240886 H\n0.405633 0.061625 0.229201 H\n0.905633 0.938375 0.270799 H\n0.594367 0.938375 0.770799 H\n0.094367 0.061625 0.729201 H\n0.320712 0.977856 0.360798 H\n0.820712 0.022144 0.139202 H\n0.679288 0.022144 0.639202 H\n0.179288 0.977856 0.860798 H\n0.560355 0.659715 0.407414 H\n0.060355 0.340285 0.092586 H\n0.439645 0.340285 0.592586 H\n0.939645 0.659715 0.907414 H\n0.643183 0.666569 0.536549 H\n0.143183 0.333431 0.963451 H\n0.356817 0.333431 0.463451 H\n0.856817 0.666569 0.036549 H\n0.148814 0.630967 0.633129 N\n0.648814 0.369033 0.866871 N\n0.851186 0.369033 0.366871 N\n0.351186 0.630967 0.133129 N\n0.388016 0.827096 0.657991 O\n0.888016 0.172904 0.842009 O\n0.611984 0.172904 0.342009 O\n0.111984 0.827096 0.157991 O\n0.395528 0.959803 0.334546 O\n0.895528 0.040197 0.165454 O\n0.604472 0.040197 0.665454 O\n0.104472 0.959803 0.834546 O\n0.568082 0.697513 0.504057 O\n0.068082 0.302487 0.995943 O\n0.431918 0.302487 0.495943 O\n0.931918 0.697513 0.004057 O\n0.260569 0.415780 0.896064 F\n0.760569 0.584220 0.603936 F\n0.739431 0.584220 0.103936 F\n0.239431 0.415780 0.396064 F\n0.413870 0.219217 0.058196 F\n0.913870 0.780783 0.441804 F\n0.586130 0.780783 0.941804 F\n0.086130 0.219217 0.558196 F\n0.436032 0.381262 0.770895 F\n0.936032 0.618738 0.729105 F\n0.563968 0.618738 0.229105 F\n0.063968 0.381262 0.270895 F\n0.318942 0.022192 0.880894 F\n0.818942 0.977808 0.619106 F\n0.681058 0.977808 0.119106 F\n0.181058 0.022192 0.380894 F\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Be",
"Ni",
"H",
"N",
"O",
"F"
],
"chemical_system": "Be-F-H-N-Ni-O",
"density": 1.81211366569413,
"density_atomic": 0.11414038193289455,
"volume": 683.36901173029,
"volume_molar": 5.276082538028074,
"formula_full": "Be4 Ni2 H40 N4 O12 F16",
"formula_reduced": "Be2NiH20N2(O3F4)2",
"formula_anonymous": "AB2C2D6E8F20",
"energy": -414.55938599,
"energy_per_atom": -5.314863922948718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.39738599,
"band_gap": 4.9841,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0006064,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.724000Z",
"spacegroup": 14
},
{
"id": "mp-1202299",
"created_at": "2022-09-04T14:39:11.375882Z",
"structure_string": "Na2 Mg5 Mn11 Si12 As2 O50\n1.0\n0.080543 0.095691 -9.655587\n-10.206551 0.050563 -1.522510\n-3.619791 9.991331 -3.322578\nNa Mg Mn Si As O\n2 5 11 12 2 50\ndirect\n0.275146 0.506602 0.396467 Na\n0.724854 0.493398 0.603533 Na\n0.077303 0.026141 0.235945 Mg\n0.922697 0.973859 0.764055 Mg\n0.170263 0.999675 0.504942 Mg\n0.829737 0.000325 0.495058 Mg\n0.500000 0.000000 0.500000 Mg\n0.440270 0.377734 0.956806 Mn\n0.559730 0.622266 0.043194 Mn\n0.204677 0.611427 0.034539 Mn\n0.795323 0.388573 0.965461 Mn\n0.102307 0.356947 0.973313 Mn\n0.897693 0.643053 0.026687 Mn\n0.426243 0.009007 0.230816 Mn\n0.573757 0.990993 0.769184 Mn\n0.000000 0.000000 0.000000 Mn\n0.250583 0.991541 0.742384 Mn\n0.749417 0.008459 0.257616 Mn\n0.048105 0.287333 0.728989 Si\n0.951895 0.712667 0.271011 Si\n0.352796 0.279953 0.729535 Si\n0.647204 0.720047 0.270465 Si\n0.375019 0.719669 0.498934 Si\n0.624981 0.280330 0.501066 Si\n0.054950 0.725398 0.500443 Si\n0.945050 0.274602 0.499557 Si\n0.788347 0.707888 0.738353 Si\n0.211653 0.292112 0.261647 Si\n0.475760 0.701631 0.739815 Si\n0.524240 0.298369 0.260185 Si\n0.326112 0.838502 0.061603 As\n0.673888 0.161498 0.938397 As\n0.211337 0.868151 0.959872 O\n0.788663 0.131849 0.040128 O\n0.274317 0.909688 0.184494 O\n0.725683 0.090312 0.815506 O\n0.318504 0.653527 0.140619 O\n0.681496 0.346473 0.859381 O\n0.492932 0.148196 0.024086 O\n0.507068 0.851804 0.975914 O\n0.967167 0.339477 0.607611 O\n0.032833 0.660523 0.392389 O\n0.963671 0.883625 0.196753 O\n0.036329 0.116375 0.803247 O\n0.979634 0.370180 0.834082 O\n0.020366 0.629820 0.165918 O\n0.219557 0.331696 0.654716 O\n0.780443 0.668304 0.345284 O\n0.312055 0.349369 0.847380 O\n0.687945 0.650631 0.152620 O\n0.369117 0.110206 0.784463 O\n0.630883 0.889794 0.215537 O\n0.507544 0.342521 0.612868 O\n0.492456 0.657479 0.387132 O\n0.415557 0.650079 0.642614 O\n0.584443 0.349921 0.357386 O\n0.368039 0.887722 0.446472 O\n0.631961 0.112278 0.553528 O\n0.216858 0.660253 0.517596 O\n0.783142 0.339747 0.482404 O\n0.042516 0.893409 0.447651 O\n0.957484 0.106591 0.552349 O\n0.933818 0.655625 0.643540 O\n0.066182 0.344375 0.356460 O\n0.787041 0.874468 0.707313 O\n0.212959 0.125532 0.292687 O\n0.769397 0.617796 0.898116 O\n0.230603 0.382204 0.101884 O\n0.652038 0.659949 0.703796 O\n0.347962 0.340051 0.296204 O\n0.409947 0.606106 0.900666 O\n0.590053 0.393894 0.099334 O\n0.455825 0.867745 0.707848 O\n0.544175 0.132255 0.292152 O\n0.084675 0.139524 0.037170 O\n0.915325 0.860476 0.962830 O\n0.303165 0.093015 0.557248 O\n0.696835 0.906985 0.442752 O\n0.125907 0.893429 0.708297 O\n0.874093 0.106571 0.291703 O\n0.096168 0.586972 0.931977 O\n0.903832 0.413028 0.068023 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
"Na",
"Mg",
"Mn",
"Si",
"As",
"O"
],
"chemical_system": "As-Mg-Mn-Na-O-Si",
"density": 3.4833674348609365,
"density_atomic": 0.08355625082632046,
"volume": 981.3748126450135,
"volume_molar": 7.207289341545001,
"formula_full": "Na2 Mg5 Mn11 Si12 As2 O50",
"formula_reduced": "Na2Mg5Mn11Si12(AsO25)2",
"formula_anonymous": "A2B2C5D11E12F50",
"energy": -650.07463522,
"energy_per_atom": -7.927739453902439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -597.37663522,
"band_gap": 0.0219,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.0043417,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.892000Z",
"spacegroup": 2
},
{
"id": "mp-558263",
"created_at": "2022-09-04T14:39:08.197024Z",
"structure_string": "Y2 H48 C18 N12 Cl6 O6\n1.0\n7.342109 -7.068691 0.000000\n7.342109 7.068691 0.000000\n0.536653 0.000000 10.177670\nY H C N Cl O\n2 48 18 12 6 6\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.195114 0.855462 0.742210 H\n0.945400 0.509725 0.646811 H\n0.846561 0.339061 0.440185 H\n0.432393 0.925330 0.179637 H\n0.509725 0.646811 0.945400 H\n0.353189 0.054600 0.490275 H\n0.532929 0.780944 0.203126 H\n0.849411 0.868055 0.365357 H\n0.257790 0.804886 0.144538 H\n0.093325 0.404631 0.206122 H\n0.793878 0.906675 0.595369 H\n0.668559 0.789030 0.591180 H\n0.742210 0.195114 0.855462 H\n0.404631 0.206122 0.093325 H\n0.567607 0.074670 0.820363 H\n0.820363 0.567607 0.074670 H\n0.203126 0.532929 0.780944 H\n0.591180 0.668559 0.789030 H\n0.331441 0.210970 0.408820 H\n0.646811 0.945400 0.509725 H\n0.559815 0.153439 0.660939 H\n0.179637 0.432393 0.925330 H\n0.339061 0.440185 0.846561 H\n0.925330 0.179637 0.432393 H\n0.365357 0.849411 0.868055 H\n0.855462 0.742210 0.195114 H\n0.868055 0.365357 0.849411 H\n0.490275 0.353189 0.054600 H\n0.210970 0.408820 0.331441 H\n0.074670 0.820363 0.567607 H\n0.408820 0.331441 0.210970 H\n0.660939 0.559815 0.153439 H\n0.150589 0.131945 0.634643 H\n0.467071 0.219056 0.796874 H\n0.804886 0.144538 0.257790 H\n0.780944 0.203126 0.532929 H\n0.796874 0.467071 0.219056 H\n0.906675 0.595369 0.793878 H\n0.219056 0.796874 0.467071 H\n0.595369 0.793878 0.906675 H\n0.206122 0.093325 0.404631 H\n0.634643 0.150589 0.131945 H\n0.440185 0.846561 0.339061 H\n0.144538 0.257790 0.804886 H\n0.131945 0.634643 0.150589 H\n0.054600 0.490275 0.353189 H\n0.153439 0.660939 0.559815 H\n0.789030 0.591180 0.668559 H\n0.767030 0.560529 0.169841 C\n0.830159 0.232970 0.439471 C\n0.866297 0.534521 0.719545 C\n0.534521 0.719545 0.866297 C\n0.280455 0.133703 0.465479 C\n0.700922 0.362771 0.745976 C\n0.362771 0.745976 0.700922 C\n0.719545 0.866297 0.534521 C\n0.133703 0.465479 0.280455 C\n0.745976 0.700922 0.362771 C\n0.232970 0.439471 0.830159 C\n0.465479 0.280455 0.133703 C\n0.560529 0.169841 0.767030 C\n0.637229 0.254024 0.299078 C\n0.169841 0.767030 0.560529 C\n0.254024 0.299078 0.637229 C\n0.439471 0.830159 0.232970 C\n0.299078 0.637229 0.254024 C\n0.781824 0.812342 0.417100 N\n0.417100 0.781824 0.812342 N\n0.243633 0.800787 0.672828 N\n0.812342 0.417100 0.781824 N\n0.327172 0.756367 0.199213 N\n0.187658 0.582900 0.218176 N\n0.672828 0.243633 0.800787 N\n0.756367 0.199213 0.327172 N\n0.199213 0.327172 0.756367 N\n0.800787 0.672828 0.243633 N\n0.582900 0.218176 0.187658 N\n0.218176 0.187658 0.582900 N\n0.741677 0.979359 0.033935 Cl\n0.966065 0.258323 0.020641 Cl\n0.033935 0.741677 0.979359 Cl\n0.258323 0.020641 0.966065 Cl\n0.020641 0.966065 0.258323 Cl\n0.979359 0.033935 0.741677 Cl\n0.578585 0.334528 0.376439 O\n0.334528 0.376439 0.578585 O\n0.376439 0.578585 0.334528 O\n0.623561 0.421415 0.665472 O\n0.665472 0.623561 0.421415 O\n0.421415 0.665472 0.623561 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Y",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Y",
"density": 1.4448128036479473,
"density_atomic": 0.08708626032173551,
"volume": 1056.4238223126235,
"volume_molar": 6.915144521938965,
"formula_full": "Y2 H48 C18 N12 Cl6 O6",
"formula_reduced": "YH24C9N6(ClO)3",
"formula_anonymous": "AB3C3D6E9F24",
"energy": -542.87997668,
"energy_per_atom": -5.900869311739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.74197668,
"band_gap": 4.482,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.17e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.337000Z",
"spacegroup": 148
},
{
"id": "mp-554598",
"created_at": "2022-09-04T14:39:13.556438Z",
"structure_string": "B4 H20 C4 N2 Cl2 O6\n1.0\n5.529878 -0.025232 -0.613172\n-1.001468 7.613980 -3.963992\n0.081680 0.062852 9.377507\nB H C N Cl O\n4 20 4 2 2 6\ndirect\n0.891171 0.662110 0.592887 B\n0.825603 0.465211 0.595898 B\n0.108829 0.337890 0.407113 B\n0.174397 0.534789 0.404102 B\n0.209499 0.081874 0.578117 H\n0.574616 0.530899 0.741970 H\n0.042640 0.735627 0.222939 H\n0.008376 0.724005 0.025478 H\n0.227035 0.381412 0.918545 H\n0.412051 0.957032 0.631171 H\n0.772965 0.618588 0.081455 H\n0.991624 0.275995 0.974522 H\n0.682321 0.805361 0.752543 H\n0.483129 0.191500 0.715472 H\n0.790501 0.918126 0.421883 H\n0.516871 0.808500 0.284528 H\n0.317679 0.194639 0.247457 H\n0.957360 0.264373 0.777061 H\n0.587949 0.042968 0.368829 H\n0.076056 0.998041 0.776856 H\n0.425384 0.469101 0.258030 H\n0.332390 0.114663 0.908523 H\n0.667610 0.885337 0.091477 H\n0.923944 0.001959 0.223144 H\n0.337977 0.081887 0.674686 C\n0.913299 0.731696 0.124876 C\n0.086701 0.268304 0.875124 C\n0.662023 0.918113 0.325314 C\n0.793062 0.893955 0.187267 N\n0.206938 0.106045 0.812733 N\n0.410581 0.752944 0.869221 Cl\n0.589419 0.247056 0.130779 Cl\n0.949882 0.325188 0.507411 O\n0.805902 0.817340 0.686771 O\n0.194098 0.182660 0.313229 O\n0.050118 0.674812 0.492589 O\n0.336338 0.569554 0.319292 O\n0.663662 0.430446 0.680708 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"B",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "B-C-Cl-H-N-O",
"density": 1.2833532185930256,
"density_atomic": 0.09586203801582331,
"volume": 396.4030056791364,
"volume_molar": 6.282091310228523,
"formula_full": "B4 H20 C4 N2 Cl2 O6",
"formula_reduced": "B2H10C2NClO3",
"formula_anonymous": "ABC2D2E3F10",
"energy": -216.55891799,
"energy_per_atom": -5.698918894473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.48691799,
"band_gap": 3.8874,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010016,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.655000Z",
"spacegroup": 2
},
{
"id": "mp-1234159",
"created_at": "2022-09-04T14:39:41.050425Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n9.595581 0.169831 -0.596074\n4.630609 -7.080679 0.068274\n5.189103 -1.975782 -7.152457\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.120811 0.625281 0.725712 Mg\n0.872461 0.635806 0.647606 Mn\n0.423494 0.868194 0.877430 Mn\n0.974125 0.365660 0.388304 Mn\n0.572318 0.142390 0.123820 V\n0.002823 0.000318 0.990358 Cr\n0.520956 0.485022 0.493299 Cr\n0.260350 0.255732 0.569305 P\n0.290883 0.926055 0.287581 P\n0.278059 0.538590 0.965068 P\n0.749078 0.452964 0.030241 P\n0.730998 0.053003 0.722796 P\n0.732763 0.766601 0.404994 P\n0.127623 0.087613 0.381451 O\n0.091533 0.504612 0.089280 O\n0.074773 0.361153 0.561908 O\n0.228835 0.089341 0.758078 O\n0.422416 0.181751 0.383775 O\n0.312396 0.392500 0.583397 O\n0.270571 0.898154 0.145846 O\n0.313050 0.736441 0.447366 O\n0.629206 0.609095 0.929662 O\n0.345097 0.547142 0.755487 O\n0.774753 0.253236 0.028011 O\n0.540519 0.036234 0.808020 O\n0.477484 0.969279 0.176177 O\n0.244582 0.742979 0.965133 O\n0.666145 0.451996 0.235686 O\n0.427129 0.385783 0.027024 O\n0.735826 0.239226 0.553981 O\n0.746246 0.088053 0.866292 O\n0.694513 0.604721 0.414872 O\n0.597101 0.834785 0.592299 O\n0.754192 0.925314 0.210713 O\n0.932968 0.680803 0.374547 O\n0.942826 0.479804 0.894421 O\n0.894532 0.862942 0.668629 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Mn",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.1848019303338457,
"density_atomic": 0.0776507049545532,
"volume": 476.4927764874133,
"volume_molar": 7.755423165217355,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -302.06229617,
"energy_per_atom": -8.163845842432433,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.87229617,
"band_gap": 0.5920000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.691000Z",
"spacegroup": 1
}
]
}