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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=14",
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"results": [
{
"id": "mp-734213",
"created_at": "2022-09-04T14:40:17.177420Z",
"structure_string": "K4 Na2 Ca4 Ti2 Si14 H2 O40\n1.0\n10.499550 0.000000 0.000000\n-0.584674 12.336415 0.000000\n-1.140038 -0.152530 7.049145\nK Na Ca Ti Si H O\n4 2 4 2 14 2 40\ndirect\n0.099807 0.222744 0.343107 K\n0.900193 0.777256 0.656893 K\n0.350704 0.728859 0.448526 K\n0.649296 0.271141 0.551474 K\n0.110038 0.611281 0.977854 Na\n0.889962 0.388719 0.022146 Na\n0.406794 0.088629 0.878937 Ca\n0.593206 0.911371 0.121063 Ca\n0.420135 0.590689 0.875469 Ca\n0.579865 0.409311 0.124531 Ca\n0.100307 0.102350 0.987855 Ti\n0.899693 0.897650 0.012145 Ti\n0.691547 0.126102 0.869756 Si\n0.308453 0.873898 0.130244 Si\n0.699860 0.574996 0.871394 Si\n0.300140 0.425004 0.128606 Si\n0.583837 0.802302 0.684343 Si\n0.416163 0.197698 0.315657 Si\n0.817194 0.003020 0.316719 Si\n0.182806 0.996980 0.683281 Si\n0.811585 0.430607 0.310578 Si\n0.188415 0.569393 0.689422 Si\n0.648818 0.732158 0.397227 Si\n0.351182 0.267842 0.602773 Si\n0.988051 0.719819 0.277588 Si\n0.011949 0.280181 0.722412 Si\n0.830955 0.296503 0.730116 H\n0.169045 0.703497 0.269884 H\n0.655232 0.002902 0.724860 O\n0.344768 0.997098 0.275140 O\n0.806239 0.051463 0.920337 O\n0.193761 0.948537 0.079663 O\n0.593394 0.126047 0.966208 O\n0.406606 0.873953 0.033792 O\n0.717785 0.341117 0.834221 O\n0.282215 0.658883 0.165779 O\n0.818030 0.666517 0.918937 O\n0.181970 0.333483 0.081063 O\n0.602964 0.620724 0.969607 O\n0.397036 0.379276 0.030393 O\n0.660819 0.631580 0.727605 O\n0.339181 0.368420 0.272395 O\n0.466219 0.811185 0.742355 O\n0.533781 0.188815 0.257645 O\n0.573723 0.760083 0.524820 O\n0.426277 0.239917 0.475180 O\n0.723104 0.929839 0.407105 O\n0.276896 0.070161 0.592895 O\n0.933359 0.911320 0.357490 O\n0.066641 0.088680 0.642510 O\n0.785175 0.940092 0.165193 O\n0.214825 0.059908 0.834807 O\n0.829065 0.231513 0.368717 O\n0.170935 0.768487 0.631283 O\n0.759297 0.407245 0.167903 O\n0.240703 0.592755 0.832097 O\n0.934162 0.531628 0.326628 O\n0.065838 0.468372 0.673372 O\n0.734402 0.560005 0.417617 O\n0.265598 0.439995 0.582383 O\n0.572281 0.693909 0.268103 O\n0.427719 0.306091 0.731897 O\n0.114893 0.729754 0.335871 O\n0.885107 0.270246 0.664129 O\n0.973628 0.711053 0.122627 O\n0.026372 0.288947 0.877373 O\n0.987415 0.118032 0.098745 O\n0.012585 0.881968 0.901255 O\n",
"nsites": 68,
"nelements": 7,
"elements": [
"K",
"Na",
"Ca",
"Ti",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-K-Na-O-Si-Ti",
"density": 2.7163736991880887,
"density_atomic": 0.07447539441713559,
"volume": 913.0532376791856,
"volume_molar": 8.086081056879104,
"formula_full": "K4 Na2 Ca4 Ti2 Si14 H2 O40",
"formula_reduced": "K2NaCa2TiSi7HO20",
"formula_anonymous": "ABCD2E2F7G20",
"energy": -284.97336217000003,
"energy_per_atom": -4.190784737794118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.49336217,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2830032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.634000Z",
"spacegroup": 2
},
{
"id": "mp-1223435",
"created_at": "2022-09-04T14:41:20.424849Z",
"structure_string": "K1 Na1 Ca1 Mg5 Si8 O22 F2\n1.0\n5.319877 0.000000 0.000000\n2.553803 9.775716 0.000000\n1.276997 4.886344 9.084865\nK Na Ca Mg Si O F\n1 1 1 5 8 22 2\ndirect\n0.974946 0.513875 0.998471 K\n0.500000 0.723389 0.552879 Na\n0.500000 0.276404 0.446646 Ca\n0.499827 0.909354 0.181923 Mg\n0.499727 0.089131 0.822612 Mg\n0.000123 0.818416 0.363259 Mg\n0.000055 0.177557 0.645098 Mg\n0.999841 0.000138 0.000551 Mg\n0.804664 0.544863 0.343520 Si\n0.195356 0.112215 0.342925 Si\n0.196334 0.457533 0.656718 Si\n0.803710 0.886275 0.656224 Si\n0.299078 0.640864 0.169308 Si\n0.701022 0.190211 0.169055 Si\n0.700051 0.360786 0.829767 Si\n0.300044 0.809793 0.829580 Si\n0.728644 0.713722 0.335311 O\n0.271111 0.951097 0.335394 O\n0.275441 0.287950 0.659028 O\n0.724386 0.053059 0.659122 O\n0.590834 0.539257 0.237256 O\n0.409917 0.223321 0.237682 O\n0.407147 0.456319 0.765892 O\n0.593639 0.777567 0.766309 O\n0.218954 0.805184 0.169906 O\n0.781025 0.025045 0.169848 O\n0.781572 0.195214 0.829084 O\n0.218483 0.975814 0.829012 O\n0.096944 0.524665 0.261012 O\n0.902608 0.214403 0.261315 O\n0.908072 0.471355 0.741535 O\n0.091522 0.787194 0.741807 O\n0.796948 0.387404 0.493931 O\n0.202872 0.118490 0.493957 O\n0.200740 0.607973 0.502323 O\n0.799008 0.889477 0.502346 O\n0.305163 0.666095 0.000067 O\n0.696472 0.333918 0.000080 O\n0.713556 0.900310 0.999612 F\n0.287164 0.099360 0.999636 F\n",
"nsites": 40,
"nelements": 7,
"elements": [
"K",
"Na",
"Ca",
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-K-Mg-Na-O-Si",
"density": 2.946526253387682,
"density_atomic": 0.0846625501557576,
"volume": 472.46391617557174,
"volume_molar": 7.113110518075335,
"formula_full": "K1 Na1 Ca1 Mg5 Si8 O22 F2",
"formula_reduced": "KNaCaMg5Si8(O11F)2",
"formula_anonymous": "ABCD2E5F8G22",
"energy": -299.17656795,
"energy_per_atom": -7.47941419875,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -283.13856795,
"band_gap": 4.6631,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.298000Z",
"spacegroup": 1
},
{
"id": "mp-744190",
"created_at": "2022-09-04T14:48:15.814801Z",
"structure_string": "K4 Mo4 H24 C8 N2 O6 F18\n1.0\n6.418058 -10.648843 0.000000\n6.418058 10.648843 0.000000\n0.000000 0.000000 6.476062\nK Mo H C N O F\n4 4 24 8 2 6 18\ndirect\n0.282272 0.782272 0.070450 K\n0.782272 0.282272 0.929550 K\n0.997813 0.497813 0.415858 K\n0.497813 0.997813 0.584142 K\n0.148109 0.855007 0.564946 Mo\n0.855007 0.148109 0.435054 Mo\n0.648109 0.355007 0.435054 Mo\n0.355007 0.648109 0.564946 Mo\n0.350286 0.382131 0.232203 H\n0.382131 0.350286 0.767797 H\n0.850286 0.882131 0.767797 H\n0.882131 0.850286 0.232203 H\n0.191427 0.341836 0.214213 H\n0.341836 0.191427 0.785787 H\n0.691427 0.841836 0.785787 H\n0.841836 0.691427 0.214213 H\n0.293952 0.437200 0.022468 H\n0.437200 0.293952 0.977532 H\n0.793952 0.937200 0.977532 H\n0.937200 0.793952 0.022468 H\n0.142811 0.124576 0.234533 H\n0.124576 0.142811 0.765467 H\n0.642811 0.624576 0.765467 H\n0.624576 0.642811 0.234533 H\n0.302090 0.164056 0.235363 H\n0.164056 0.302090 0.764637 H\n0.802090 0.664056 0.764637 H\n0.664056 0.802090 0.235363 H\n0.204692 0.064155 0.042279 H\n0.064155 0.204692 0.957721 H\n0.704692 0.564155 0.957721 H\n0.564155 0.704692 0.042279 H\n0.273911 0.360846 0.127026 C\n0.360846 0.273911 0.872974 C\n0.773911 0.860846 0.872974 C\n0.860846 0.773911 0.127026 C\n0.222325 0.143046 0.138977 C\n0.143046 0.222325 0.861023 C\n0.722325 0.643046 0.861023 C\n0.643046 0.722325 0.138977 C\n0.250182 0.250182 0.000000 N\n0.750182 0.750182 0.000000 N\n0.065069 0.932693 0.553840 O\n0.932693 0.065069 0.446160 O\n0.565069 0.432693 0.446160 O\n0.432693 0.565069 0.553840 O\n0.012692 0.512692 0.968765 O\n0.512692 0.012692 0.031235 O\n0.258570 0.945856 0.797872 F\n0.945856 0.258570 0.202128 F\n0.758570 0.445856 0.202128 F\n0.445856 0.758570 0.797872 F\n0.044196 0.725751 0.758093 F\n0.725751 0.044196 0.241907 F\n0.544196 0.225751 0.241907 F\n0.225751 0.544196 0.758093 F\n0.076021 0.739356 0.331708 F\n0.739356 0.076021 0.668292 F\n0.576021 0.239356 0.668292 F\n0.239356 0.576021 0.331708 F\n0.284127 0.953290 0.374271 F\n0.953290 0.284127 0.625729 F\n0.784127 0.453290 0.625729 F\n0.453290 0.784127 0.374271 F\n0.258457 0.758457 0.592335 F\n0.758457 0.258457 0.407665 F\n",
"nsites": 66,
"nelements": 7,
"elements": [
"K",
"Mo",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-K-Mo-N-O",
"density": 2.1129961252850578,
"density_atomic": 0.07455845162889309,
"volume": 885.2115160399,
"volume_molar": 8.077073260553448,
"formula_full": "K4 Mo4 H24 C8 N2 O6 F18",
"formula_reduced": "K2Mo2H12C4N(OF3)3",
"formula_anonymous": "AB2C2D3E4F9G12",
"energy": -371.22327718,
"energy_per_atom": -5.624595108787879,
"energy_above_hull": null,
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"energy_uncorrected": -345.25527718,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.3855237,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:59.571000Z",
"spacegroup": 39
},
{
"id": "mp-1223590",
"created_at": "2022-09-04T14:41:02.748060Z",
"structure_string": "K1 Mg1 Mn2 Al1 Ge3 O10 F2\n1.0\n2.740366 4.811248 -0.502866\n2.738288 -4.808884 -0.491316\n0.014449 0.012710 -10.701754\nK Mg Mn Al Ge O F\n1 1 2 1 3 10 2\ndirect\n0.493631 0.489632 0.024963 K\n0.331234 0.672439 0.494090 Mg\n0.997470 0.995232 0.489783 Mn\n0.678373 0.340670 0.489804 Mn\n0.095606 0.757422 0.223919 Al\n0.757215 0.089303 0.219228 Ge\n0.913996 0.243865 0.773417 Ge\n0.245798 0.907419 0.773069 Ge\n0.019182 0.016418 0.166253 O\n0.992666 0.989135 0.839491 O\n0.872118 0.443829 0.166857 O\n0.447786 0.875314 0.159461 O\n0.115750 0.551719 0.842662 O\n0.556338 0.117171 0.838524 O\n0.048694 0.703632 0.393456 O\n0.688752 0.024133 0.391142 O\n0.975028 0.306166 0.607208 O\n0.298969 0.957498 0.606700 O\n0.365529 0.386999 0.400800 F\n0.605862 0.632006 0.599176 F\n",
"nsites": 20,
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"elements": [
"K",
"Mg",
"Mn",
"Al",
"Ge",
"O",
"F"
],
"chemical_system": "Al-F-Ge-K-Mg-Mn-O",
"density": 3.6289255109261878,
"density_atomic": 0.07093444570905111,
"volume": 281.95046567408417,
"volume_molar": 8.489726958184416,
"formula_full": "K1 Mg1 Mn2 Al1 Ge3 O10 F2",
"formula_reduced": "KMgMn2AlGe3(O5F)2",
"formula_anonymous": "ABCD2E2F3G10",
"energy": -143.51831953,
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"energy_uncorrected": -132.38831953,
"band_gap": 1.9956,
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"is_magnetic": true,
"total_magnetization": 9.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.324000Z",
"spacegroup": 1
},
{
"id": "mp-1223617",
"created_at": "2022-09-04T14:41:07.449997Z",
"structure_string": "K4 Mg8 Al4 Fe4 Si12 H8 O48\n1.0\n5.292368 0.002345 -0.962987\n0.005840 -18.629082 0.074575\n-0.064172 0.042674 -10.694791\nK Mg Al Fe Si H O\n4 8 4 4 12 8 48\ndirect\n0.994240 0.248771 0.024075 K\n0.494426 0.498717 0.024215 K\n0.994339 0.749266 0.024148 K\n0.494273 0.999249 0.024027 K\n0.504152 0.084419 0.494840 Mg\n0.004208 0.334232 0.494863 Mg\n0.504010 0.584318 0.494760 Mg\n0.004137 0.834496 0.494776 Mg\n0.003509 0.166235 0.495111 Mg\n0.503612 0.416235 0.495024 Mg\n0.003412 0.666365 0.495099 Mg\n0.503465 0.916386 0.495121 Mg\n0.424689 0.166337 0.233346 Al\n0.924891 0.416253 0.233347 Al\n0.424769 0.666394 0.233378 Al\n0.924722 0.916460 0.233301 Al\n0.995432 0.499113 0.493626 Fe\n0.495441 0.749286 0.493714 Fe\n0.495730 0.249154 0.493721 Fe\n0.995560 0.999262 0.493668 Fe\n0.925872 0.083912 0.229189 Si\n0.426042 0.333787 0.229186 Si\n0.925962 0.583853 0.229279 Si\n0.425909 0.833964 0.229235 Si\n0.076939 0.083212 0.762981 Si\n0.576860 0.333168 0.762923 Si\n0.076807 0.583190 0.762892 Si\n0.577004 0.833253 0.762934 Si\n0.579270 0.165724 0.763012 Si\n0.079207 0.415690 0.762903 Si\n0.579182 0.665751 0.762934 Si\n0.079321 0.915789 0.763014 Si\n0.391880 0.001257 0.310939 H\n0.891854 0.251046 0.310914 H\n0.392240 0.500972 0.310789 H\n0.891908 0.751205 0.310989 H\n0.605579 0.001695 0.692858 H\n0.105579 0.251536 0.692872 H\n0.605462 0.501664 0.692696 H\n0.105867 0.751791 0.692735 H\n0.874527 0.250062 0.402464 O\n0.374624 0.500044 0.402339 O\n0.874406 0.750255 0.402529 O\n0.374416 0.000244 0.402489 O\n0.617279 0.001487 0.601656 O\n0.117309 0.251319 0.601666 O\n0.617174 0.501376 0.601512 O\n0.117242 0.751522 0.601564 O\n0.365084 0.164649 0.400306 O\n0.865408 0.414531 0.400336 O\n0.365114 0.664685 0.400380 O\n0.865001 0.914751 0.400284 O\n0.868270 0.086435 0.386988 O\n0.368387 0.336292 0.386991 O\n0.868416 0.586405 0.387140 O\n0.368370 0.836550 0.387064 O\n0.126927 0.084545 0.609920 O\n0.626926 0.334459 0.609873 O\n0.126752 0.584519 0.609826 O\n0.626970 0.834656 0.609873 O\n0.637136 0.163154 0.610313 O\n0.137076 0.413082 0.610213 O\n0.637038 0.663196 0.610230 O\n0.137145 0.913275 0.610310 O\n0.019207 0.003296 0.177426 O\n0.519302 0.253139 0.177425 O\n0.018904 0.503164 0.177648 O\n0.518843 0.753301 0.177617 O\n0.553288 0.249682 0.819238 O\n0.053282 0.499679 0.819106 O\n0.553326 0.749741 0.819159 O\n0.053320 0.999739 0.819320 O\n0.149023 0.141545 0.173664 O\n0.649273 0.391380 0.173703 O\n0.149166 0.641455 0.173745 O\n0.649107 0.891581 0.173626 O\n0.668725 0.104781 0.173530 O\n0.168999 0.354713 0.173494 O\n0.668841 0.604796 0.173692 O\n0.168806 0.854893 0.173600 O\n0.309598 0.123899 0.821018 O\n0.809469 0.373896 0.820927 O\n0.309433 0.623931 0.820904 O\n0.809682 0.873927 0.821014 O\n0.808962 0.125644 0.823648 O\n0.308846 0.375593 0.823561 O\n0.808818 0.625629 0.823588 O\n0.309020 0.875692 0.823644 O\n",
"nsites": 88,
"nelements": 7,
"elements": [
"K",
"Mg",
"Al",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Fe-H-K-Mg-O-Si",
"density": 2.8241075505026427,
"density_atomic": 0.08336849260558984,
"volume": 1055.554649600317,
"volume_molar": 7.223521227006348,
"formula_full": "K4 Mg8 Al4 Fe4 Si12 H8 O48",
"formula_reduced": "KMg2AlFeSi3(HO6)2",
"formula_anonymous": "ABCD2E2F3G12",
"energy": -643.29871887,
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"energy_uncorrected": -601.29871887,
"band_gap": 3.0954,
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"total_magnetization": 9.81e-05,
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"updated_at": "2021-11-28T01:35:11.579000Z",
"spacegroup": 1
},
{
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{
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{
"id": "mp-1225303",
"created_at": "2022-09-04T14:42:13.235582Z",
"structure_string": "K1 Fe8 P8 H16 N7 O32 F8\n1.0\n-0.043291 6.364449 0.007588\n-0.072242 0.013519 10.941484\n13.202947 -0.082035 -0.091547\nK Fe P H N O F\n1 8 8 16 7 32 8\ndirect\n0.738754 0.118944 0.615950 K\n0.028469 0.407986 0.620164 Fe\n0.983740 0.923630 0.381032 Fe\n0.527257 0.909768 0.874262 Fe\n0.474171 0.412764 0.126973 Fe\n0.270895 0.161920 0.744284 Fe\n0.732139 0.667694 0.254105 Fe\n0.777885 0.658992 0.752350 Fe\n0.229841 0.164061 0.249310 Fe\n0.524725 0.412131 0.688665 P\n0.484001 0.917405 0.311756 P\n0.022690 0.914073 0.808968 P\n0.978653 0.416971 0.189620 P\n0.323692 0.181938 0.999577 P\n0.679340 0.681139 0.998663 P\n0.822712 0.681713 0.498877 P\n0.176247 0.168255 0.495495 P\n0.892359 0.436632 0.878241 H\n0.109405 0.936836 0.125560 H\n0.353027 0.926629 0.626985 H\n0.608239 0.443541 0.369069 H\n0.965441 0.290667 0.897610 H\n0.036975 0.790367 0.106683 H\n0.457043 0.785583 0.608430 H\n0.530402 0.298629 0.391583 H\n0.708763 0.327984 0.883193 H\n0.293409 0.827564 0.122306 H\n0.194135 0.809307 0.607365 H\n0.789115 0.332207 0.375017 H\n0.838557 0.370798 0.991426 H\n0.164294 0.866485 0.013594 H\n0.336674 0.860659 0.509038 H\n0.664549 0.379187 0.482095 H\n0.852313 0.356223 0.912389 N\n0.150400 0.855006 0.091698 N\n0.338038 0.845053 0.588035 N\n0.648186 0.363262 0.404238 N\n0.177268 0.569293 0.446295 N\n0.321906 0.571911 0.947122 N\n0.677759 0.070981 0.053373 N\n0.327898 0.437524 0.622655 O\n0.677145 0.946007 0.380497 O\n0.828416 0.941759 0.874879 O\n0.172433 0.441788 0.122915 O\n0.210529 0.171793 0.897644 O\n0.795788 0.674043 0.098995 O\n0.710918 0.669630 0.599241 O\n0.309623 0.187007 0.400351 O\n0.067422 0.021135 0.735799 O\n0.926733 0.525420 0.260991 O\n0.579696 0.519742 0.760376 O\n0.426696 0.024656 0.241329 O\n0.456218 0.296993 0.010084 O\n0.545459 0.795996 0.987098 O\n0.956445 0.795765 0.491186 O\n0.035127 0.283124 0.514710 O\n0.488562 0.294735 0.752625 O\n0.526506 0.802888 0.243236 O\n0.983267 0.796195 0.744938 O\n0.018577 0.300860 0.253536 O\n0.317761 0.147562 0.591469 O\n0.688501 0.648808 0.407207 O\n0.808554 0.646674 0.906807 O\n0.194961 0.148265 0.090356 O\n0.512390 0.066512 0.987967 O\n0.492083 0.567067 0.009342 O\n0.008519 0.563332 0.507681 O\n0.025810 0.058115 0.481514 O\n0.713347 0.388106 0.615297 O\n0.295752 0.892071 0.383456 O\n0.217027 0.898001 0.881301 O\n0.785433 0.397454 0.115445 O\n0.497947 0.037508 0.765632 F\n0.504369 0.544350 0.229520 F\n0.000676 0.536844 0.727828 F\n0.007670 0.040969 0.265938 F\n0.036282 0.279303 0.726446 F\n0.959561 0.787197 0.276115 F\n0.545137 0.781876 0.769712 F\n0.461296 0.284295 0.226487 F\n",
"nsites": 80,
"nelements": 7,
"elements": [
"K",
"Fe",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Fe-H-K-N-O-P",
"density": 2.7306848549805425,
"density_atomic": 0.0870203646816313,
"volume": 919.325037221854,
"volume_molar": 6.920380972927806,
"formula_full": "K1 Fe8 P8 H16 N7 O32 F8",
"formula_reduced": "KFe8P8H16N7(O4F)8",
"formula_anonymous": "AB7C8D8E8F16G32",
"energy": -537.84826975,
"energy_per_atom": -6.723103371875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.12026975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0002267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.559000Z",
"spacegroup": 1
},
{
"id": "mp-1212142",
"created_at": "2022-09-04T14:40:26.669815Z",
"structure_string": "K4 Cu8 H8 C8 Br4 N8 O4\n1.0\n-7.817089 0.000000 0.000000\n0.000000 0.000000 -9.341957\n0.000000 -10.675804 0.000000\nK Cu H C Br N O\n4 8 8 8 4 8 4\ndirect\n0.560974 0.420307 0.750000 K\n0.439026 0.579693 0.250000 K\n0.939026 0.920307 0.250000 K\n0.060974 0.079693 0.750000 K\n0.745663 0.775855 0.935388 Cu\n0.254337 0.224145 0.064612 Cu\n0.754337 0.275855 0.064612 Cu\n0.254337 0.224145 0.435388 Cu\n0.245663 0.724145 0.935388 Cu\n0.745663 0.775855 0.564612 Cu\n0.245663 0.724145 0.564612 Cu\n0.754337 0.275855 0.435388 Cu\n0.963434 0.417942 0.821503 H\n0.036566 0.582058 0.178497 H\n0.536566 0.917942 0.178497 H\n0.036566 0.582058 0.321503 H\n0.463434 0.082058 0.821503 H\n0.963434 0.417942 0.678497 H\n0.463434 0.082058 0.678497 H\n0.536566 0.917942 0.321503 H\n0.741713 0.593017 0.499690 C\n0.258287 0.406983 0.500310 C\n0.758287 0.093017 0.500310 C\n0.258287 0.406983 0.999690 C\n0.241713 0.906983 0.499690 C\n0.741713 0.593017 0.000310 C\n0.241713 0.906983 0.000310 C\n0.758287 0.093017 0.999690 C\n0.999759 0.733636 0.750000 Br\n0.000241 0.266364 0.250000 Br\n0.500241 0.233636 0.250000 Br\n0.499759 0.766364 0.750000 Br\n0.759018 0.972925 0.965545 N\n0.240982 0.027075 0.034455 N\n0.740982 0.472925 0.034455 N\n0.240982 0.027075 0.465545 N\n0.259018 0.527075 0.965545 N\n0.759018 0.972925 0.534455 N\n0.259018 0.527075 0.534455 N\n0.740982 0.472925 0.465545 N\n0.929905 0.359125 0.750000 O\n0.070095 0.640875 0.250000 O\n0.570095 0.859125 0.250000 O\n0.429905 0.140875 0.750000 O\n",
"nsites": 44,
"nelements": 7,
"elements": [
"K",
"Cu",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Cu-H-K-N-O",
"density": 2.6934631754474756,
"density_atomic": 0.056437681473348905,
"volume": 779.6209704464517,
"volume_molar": 10.670425507900756,
"formula_full": "K4 Cu8 H8 C8 Br4 N8 O4",
"formula_reduced": "KCu2H2C2BrN2O",
"formula_anonymous": "ABCD2E2F2G2",
"energy": -256.52018654,
"energy_per_atom": -5.830004239545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.74818654,
"band_gap": 2.058,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.123000Z",
"spacegroup": 62
}
]
}