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=-created_at&page=11534",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=11532",
"results": [
{
"id": "mp-1195695",
"created_at": "2022-09-04T14:39:28.476551Z",
"structure_string": "H24 C8 I2 N2 O4 F4\n1.0\n7.654872 5.637537 0.000000\n-7.654872 5.637537 0.000000\n0.000000 0.206213 5.631793\nH C I N O F\n24 8 2 2 4 4\ndirect\n0.157703 0.581023 0.975470 H\n0.581023 0.157703 0.975470 H\n0.842297 0.418977 0.024530 H\n0.418977 0.842297 0.024530 H\n0.070928 0.661325 0.749713 H\n0.661325 0.070928 0.749713 H\n0.929072 0.338675 0.250287 H\n0.338675 0.929072 0.250287 H\n0.268192 0.692346 0.738310 H\n0.692346 0.268192 0.738310 H\n0.731808 0.307654 0.261690 H\n0.307654 0.731808 0.261690 H\n0.225336 0.038019 0.949951 H\n0.038019 0.225336 0.949951 H\n0.774664 0.961981 0.050049 H\n0.961981 0.774664 0.050049 H\n0.307307 0.954371 0.723631 H\n0.954371 0.307307 0.723631 H\n0.692693 0.045629 0.276369 H\n0.045629 0.692693 0.276369 H\n0.111061 0.924138 0.734797 H\n0.924138 0.111061 0.734797 H\n0.888939 0.075862 0.265203 H\n0.075862 0.888939 0.265203 H\n0.169924 0.675635 0.853332 C\n0.675635 0.169924 0.853332 C\n0.830076 0.324365 0.146668 C\n0.324365 0.830076 0.146668 C\n0.210010 0.941582 0.839418 C\n0.941582 0.210010 0.839418 C\n0.789990 0.058418 0.160582 C\n0.058418 0.789990 0.160582 C\n0.332185 0.332185 0.376320 I\n0.667815 0.667815 0.623680 I\n0.190818 0.809182 0.000000 N\n0.809182 0.190818 0.000000 N\n0.369545 0.369545 0.683605 O\n0.630455 0.630455 0.316395 O\n0.172429 0.172429 0.374703 O\n0.827571 0.827571 0.625297 O\n0.470762 0.201947 0.354981 F\n0.201947 0.470762 0.354981 F\n0.529238 0.798053 0.645019 F\n0.798053 0.529238 0.645019 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"H",
"C",
"I",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-I-N-O",
"density": 1.8518945158731488,
"density_atomic": 0.09052085738990322,
"volume": 486.07582018890383,
"volume_molar": 6.652765930022793,
"formula_full": "H24 C8 I2 N2 O4 F4",
"formula_reduced": "H12C4IN(OF)2",
"formula_anonymous": "ABC2D2E4F12",
"energy": -225.57931280000005,
"energy_per_atom": -5.126802563636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.2613128,
"band_gap": 4.6425,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038669,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.512000Z",
"spacegroup": 12
},
{
"id": "mp-560077",
"created_at": "2022-09-04T14:39:28.476226Z",
"structure_string": "As4 S4 Xe8 O12 F36\n1.0\n9.046196 0.000000 0.000000\n0.000000 11.465133 0.000000\n0.000000 11.189110 11.958925\nAs S Xe O F\n4 4 8 12 36\ndirect\n0.188332 0.744730 0.562312 As\n0.311668 0.744730 0.062312 As\n0.811668 0.255270 0.437688 As\n0.688332 0.255270 0.937688 As\n0.906631 0.824151 0.268515 S\n0.093369 0.175849 0.731485 S\n0.406631 0.175849 0.231485 S\n0.593369 0.824151 0.768515 S\n0.417915 0.830010 0.292212 Xe\n0.082085 0.830010 0.792212 Xe\n0.824096 0.739760 0.113185 Xe\n0.917915 0.169990 0.207788 Xe\n0.175904 0.260240 0.886815 Xe\n0.582085 0.169990 0.707788 Xe\n0.675904 0.739760 0.613185 Xe\n0.324096 0.260240 0.386815 Xe\n0.456469 0.878779 0.710146 O\n0.788432 0.773769 0.233983 O\n0.669775 0.924770 0.782862 O\n0.211568 0.226231 0.766017 O\n0.543531 0.121221 0.289854 O\n0.956469 0.121221 0.789854 O\n0.830225 0.924770 0.282862 O\n0.330225 0.075230 0.217138 O\n0.169775 0.075230 0.717138 O\n0.288432 0.226231 0.266017 O\n0.711568 0.773769 0.733983 O\n0.043531 0.878779 0.210146 O\n0.436124 0.334219 0.107180 F\n0.658910 0.710644 0.505268 F\n0.616111 0.124862 0.924614 F\n0.263016 0.617303 0.547509 F\n0.763016 0.382697 0.952491 F\n0.883889 0.124862 0.424614 F\n0.343978 0.875005 0.487615 F\n0.034302 0.615707 0.635445 F\n0.534302 0.384293 0.864555 F\n0.236984 0.617303 0.047509 F\n0.906781 0.145187 0.567157 F\n0.593219 0.145187 0.067157 F\n0.383889 0.875138 0.075386 F\n0.156022 0.875005 0.987615 F\n0.116111 0.875138 0.575386 F\n0.965698 0.384293 0.364555 F\n0.841090 0.710644 0.005268 F\n0.285748 0.638791 0.689918 F\n0.214252 0.638791 0.189918 F\n0.063876 0.334219 0.607180 F\n0.514868 0.384146 0.645862 F\n0.785748 0.361209 0.810082 F\n0.656022 0.124995 0.512385 F\n0.485132 0.615854 0.354138 F\n0.341090 0.289356 0.494732 F\n0.465698 0.615707 0.135445 F\n0.093219 0.854813 0.432843 F\n0.158910 0.289356 0.994732 F\n0.014868 0.615854 0.854138 F\n0.736984 0.382697 0.452491 F\n0.936124 0.665781 0.392820 F\n0.563876 0.665781 0.892820 F\n0.985132 0.384146 0.145862 F\n0.714252 0.361209 0.310082 F\n0.843978 0.124995 0.012385 F\n0.406781 0.854813 0.932843 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"As",
"S",
"Xe",
"O",
"F"
],
"chemical_system": "As-F-O-S-Xe",
"density": 3.151809528647256,
"density_atomic": 0.051599173049168355,
"volume": 1240.3299552691478,
"volume_molar": 11.671002467930176,
"formula_full": "As4 S4 Xe8 O12 F36",
"formula_reduced": "AsSXe2(OF3)3",
"formula_anonymous": "ABC2D3E9",
"energy": -268.87135398,
"energy_per_atom": -4.2011149059375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.99535398,
"band_gap": 2.0867,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007554,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.069000Z",
"spacegroup": 14
},
{
"id": "mp-4196",
"created_at": "2022-09-04T14:39:28.470852Z",
"structure_string": "Nd2 Fe2 Si4\n1.0\n2.051892 -8.480361 0.000000\n2.051892 8.480361 0.000000\n0.000000 0.000000 4.028742\nNd Fe Si\n2 2 4\ndirect\n0.107670 0.892330 0.250000 Nd\n0.892330 0.107670 0.750000 Nd\n0.250327 0.749673 0.750000 Fe\n0.749673 0.250327 0.250000 Fe\n0.310809 0.689191 0.250000 Si\n0.689191 0.310809 0.750000 Si\n0.537884 0.462116 0.750000 Si\n0.462116 0.537884 0.250000 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nd",
"Fe",
"Si"
],
"chemical_system": "Fe-Nd-Si",
"density": 6.069993629896903,
"density_atomic": 0.05705867690245752,
"volume": 140.20654586288592,
"volume_molar": 10.554294433246184,
"formula_full": "Nd2 Fe2 Si4",
"formula_reduced": "NdFeSi2",
"formula_anonymous": "ABC2",
"energy": -53.11961827,
"energy_per_atom": -6.63995228375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.40361827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0165056,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.811000Z",
"spacegroup": 63
},
{
"id": "mp-31479",
"created_at": "2022-09-04T14:39:28.469559Z",
"structure_string": "Ca12 Ga8 Pt8\n1.0\n5.808577 0.000000 0.000000\n0.000000 7.928910 0.000000\n0.000000 0.000000 13.913767\nCa Ga Pt\n12 8 8\ndirect\n0.143026 0.606865 0.098438 Ca\n0.143026 0.893135 0.901562 Ca\n0.856974 0.106865 0.401562 Ca\n0.856974 0.393135 0.598438 Ca\n0.856974 0.393135 0.901562 Ca\n0.856974 0.106865 0.098438 Ca\n0.143026 0.893135 0.598438 Ca\n0.143026 0.606865 0.401562 Ca\n0.370924 0.257277 0.250000 Ca\n0.370924 0.242723 0.750000 Ca\n0.629076 0.757277 0.250000 Ca\n0.629076 0.742723 0.750000 Ca\n0.378043 0.250000 0.000000 Ga\n0.621957 0.750000 0.500000 Ga\n0.621957 0.750000 0.000000 Ga\n0.378043 0.250000 0.500000 Ga\n0.858142 0.408352 0.250000 Ga\n0.858142 0.091648 0.750000 Ga\n0.141858 0.908352 0.250000 Ga\n0.141858 0.591648 0.750000 Ga\n0.639009 0.468467 0.094080 Pt\n0.639009 0.031533 0.905920 Pt\n0.360991 0.968467 0.405920 Pt\n0.360991 0.531533 0.594080 Pt\n0.360991 0.531533 0.905920 Pt\n0.360991 0.968467 0.094080 Pt\n0.639009 0.031533 0.594080 Pt\n0.639009 0.468467 0.405920 Pt\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Ga",
"Pt"
],
"chemical_system": "Ca-Ga-Pt",
"density": 6.7358577957415475,
"density_atomic": 0.04369483119055834,
"volume": 640.8080598340952,
"volume_molar": 13.782272630226513,
"formula_full": "Ca12 Ga8 Pt8",
"formula_reduced": "Ca3(GaPt)2",
"formula_anonymous": "A2B2C3",
"energy": -120.87699858,
"energy_per_atom": -4.317035663571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.87699858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0078073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.875000Z",
"spacegroup": 57
},
{
"id": "mp-1233196",
"created_at": "2022-09-04T14:39:28.468830Z",
"structure_string": "Ca1 Mn8 O13 F3\n1.0\n4.574709 0.108122 -4.792270\n0.523219 5.959170 0.356132\n5.208522 0.737873 5.372805\nCa Mn O F\n1 8 13 3\ndirect\n0.908725 0.949392 0.563389 Ca\n0.364115 0.339605 0.120969 Mn\n0.121015 0.617447 0.351365 Mn\n0.859795 0.159128 0.119063 Mn\n0.398778 0.208759 0.684755 Mn\n0.158780 0.887118 0.933497 Mn\n0.590081 0.782198 0.304180 Mn\n0.612736 0.639694 0.870258 Mn\n0.875626 0.400307 0.663691 Mn\n0.149207 0.130074 0.096256 O\n0.168602 0.599984 0.104003 O\n0.575376 0.564683 0.129800 O\n0.081456 0.602471 0.605551 O\n0.333400 0.800853 0.377519 O\n0.109531 0.146322 0.722720 O\n0.577975 0.105396 0.166742 O\n0.421802 0.891055 0.834367 O\n0.669729 0.198710 0.635400 O\n0.878505 0.853936 0.283738 O\n0.412562 0.418285 0.865849 O\n0.679910 0.656044 0.610065 O\n0.830821 0.409360 0.906379 O\n0.330744 0.311657 0.399727 F\n0.920540 0.352656 0.384417 F\n0.850191 0.855815 0.896299 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"O",
"F"
],
"chemical_system": "Ca-F-Mn-O",
"density": 4.2333387299071,
"density_atomic": 0.08559896857874755,
"volume": 292.05959388402005,
"volume_molar": 7.035295938712014,
"formula_full": "Ca1 Mn8 O13 F3",
"formula_reduced": "CaMn8O13F3",
"formula_anonymous": "AB3C8D13",
"energy": -196.79961203,
"energy_per_atom": -7.871984481199999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.13861203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.9996685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.647000Z",
"spacegroup": 1
},
{
"id": "mp-37784",
"created_at": "2022-09-04T14:39:28.457738Z",
"structure_string": "La1 Mo6 Se8\n1.0\n4.900083 -4.784936 0.000000\n4.900083 4.784936 0.000000\n0.227587 0.000000 6.845044\nLa Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 La\n0.762598 0.438483 0.577181 Mo\n0.438483 0.577181 0.762598 Mo\n0.577181 0.762598 0.438483 Mo\n0.422819 0.237402 0.561517 Mo\n0.561517 0.422819 0.237402 Mo\n0.237402 0.561517 0.422819 Mo\n0.621652 0.246629 0.879061 Se\n0.879061 0.621653 0.246629 Se\n0.757209 0.757209 0.757209 Se\n0.246629 0.879061 0.621653 Se\n0.753371 0.120939 0.378347 Se\n0.242791 0.242791 0.242791 Se\n0.120939 0.378347 0.753371 Se\n0.378348 0.753371 0.120939 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"La",
"Mo",
"Se"
],
"chemical_system": "La-Mo-Se",
"density": 6.964358050864285,
"density_atomic": 0.0467310403433063,
"volume": 320.98579209458114,
"volume_molar": 12.886810813024418,
"formula_full": "La1 Mo6 Se8",
"formula_reduced": "La(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -112.99285909,
"energy_per_atom": -7.532857272666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.21685909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6990221,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.613000Z",
"spacegroup": 148
},
{
"id": "mp-1519471",
"created_at": "2022-09-04T14:39:28.456890Z",
"structure_string": "Ba1 Tb1 Eu1 W1 O6\n1.0\n0.000000 -4.237821 -4.237821\n4.237821 0.000000 -4.237821\n4.237821 -4.237821 -0.000000\nBa Tb Eu W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n-0.000000 -0.000000 -0.000000 Tb\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 W\n0.735970 0.264030 0.264030 O\n0.264030 0.735970 0.735970 O\n0.735970 0.264030 0.735970 O\n0.264030 0.735970 0.264030 O\n0.735970 0.735970 0.264030 O\n0.264030 0.264030 0.735970 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Tb",
"Eu",
"W",
"O"
],
"chemical_system": "Ba-Eu-O-Tb-W",
"density": 7.9424432832828735,
"density_atomic": 0.06569649169895345,
"volume": 152.21512962707112,
"volume_molar": 9.166609364158687,
"formula_full": "Ba1 Tb1 Eu1 W1 O6",
"formula_reduced": "BaTbEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -89.649103,
"energy_per_atom": -8.9649103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.089103,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.280000Z",
"spacegroup": 216
},
{
"id": "mp-1196682",
"created_at": "2022-09-04T14:39:28.432838Z",
"structure_string": "Cu4 H48 Pt4 C16 N32\n1.0\n14.984240 0.000000 0.000000\n0.000000 7.729917 0.000000\n0.000000 0.000000 10.809327\nCu H Pt C N\n4 48 4 16 32\ndirect\n0.200476 0.250000 0.630437 Cu\n0.700476 0.250000 0.869563 Cu\n0.799524 0.750000 0.369563 Cu\n0.299524 0.750000 0.130437 Cu\n0.088920 0.108506 0.480155 H\n0.588920 0.391494 0.019845 H\n0.911080 0.608506 0.519845 H\n0.411080 0.891494 0.980155 H\n0.911080 0.891494 0.519845 H\n0.411080 0.608506 0.980155 H\n0.088920 0.391494 0.480155 H\n0.588920 0.108506 0.019845 H\n0.159377 0.959823 0.534356 H\n0.659377 0.540177 0.965644 H\n0.840623 0.459823 0.465644 H\n0.340623 0.040177 0.034356 H\n0.840623 0.040177 0.465644 H\n0.340623 0.459823 0.034356 H\n0.159377 0.540177 0.534356 H\n0.659377 0.959823 0.965644 H\n0.073866 0.027179 0.621179 H\n0.573866 0.472821 0.878821 H\n0.926134 0.527179 0.378821 H\n0.426134 0.972821 0.121179 H\n0.926134 0.972821 0.378821 H\n0.426134 0.527179 0.121179 H\n0.073866 0.472821 0.621179 H\n0.573866 0.027179 0.878821 H\n0.240462 0.049702 0.813339 H\n0.740462 0.450298 0.686661 H\n0.759538 0.549702 0.186661 H\n0.259538 0.950298 0.313339 H\n0.759538 0.950298 0.186661 H\n0.259538 0.549702 0.313339 H\n0.240462 0.450298 0.813339 H\n0.740462 0.049702 0.686661 H\n0.264541 0.950306 0.680750 H\n0.764541 0.549694 0.819250 H\n0.735459 0.450306 0.319250 H\n0.235459 0.049694 0.180750 H\n0.735459 0.049694 0.319250 H\n0.235459 0.450306 0.180750 H\n0.264541 0.549694 0.680750 H\n0.764541 0.950306 0.819250 H\n0.333230 0.098349 0.736634 H\n0.833230 0.401651 0.763366 H\n0.666770 0.598349 0.263366 H\n0.166770 0.901651 0.236634 H\n0.666770 0.901651 0.263366 H\n0.166770 0.598349 0.236634 H\n0.333230 0.401651 0.736634 H\n0.833230 0.098349 0.763366 H\n0.510115 0.250000 0.476170 Pt\n0.010115 0.250000 0.023830 Pt\n0.489885 0.750000 0.523830 Pt\n0.989885 0.750000 0.976170 Pt\n0.377514 0.250000 0.458539 C\n0.877514 0.250000 0.041461 C\n0.622486 0.750000 0.541461 C\n0.122486 0.750000 0.958539 C\n0.524203 0.250000 0.292169 C\n0.024203 0.250000 0.207831 C\n0.475797 0.750000 0.707831 C\n0.975797 0.750000 0.792169 C\n0.642447 0.250000 0.493934 C\n0.142447 0.250000 0.006066 C\n0.357553 0.750000 0.506066 C\n0.857553 0.750000 0.993934 C\n0.489220 0.250000 0.658633 C\n0.989220 0.250000 0.841367 C\n0.510780 0.750000 0.341367 C\n0.010780 0.750000 0.158633 C\n0.299016 0.250000 0.456108 N\n0.799016 0.250000 0.043892 N\n0.700984 0.750000 0.543892 N\n0.200984 0.750000 0.956108 N\n0.532258 0.250000 0.184019 N\n0.032258 0.250000 0.315981 N\n0.467742 0.750000 0.815981 N\n0.967742 0.750000 0.684019 N\n0.721013 0.250000 0.497611 N\n0.221013 0.250000 0.002389 N\n0.278987 0.750000 0.502389 N\n0.778987 0.750000 0.997611 N\n0.469390 0.250000 0.763885 N\n0.969390 0.250000 0.736115 N\n0.530610 0.750000 0.236115 N\n0.030610 0.750000 0.263885 N\n0.121074 0.064771 0.558051 N\n0.621074 0.435229 0.941949 N\n0.878926 0.564771 0.441949 N\n0.378926 0.935229 0.058051 N\n0.878926 0.935229 0.441949 N\n0.378926 0.564771 0.058051 N\n0.121074 0.435229 0.558051 N\n0.621074 0.064771 0.941949 N\n0.267181 0.066027 0.726859 N\n0.767181 0.433973 0.773141 N\n0.732819 0.566027 0.273141 N\n0.232819 0.933973 0.226859 N\n0.732819 0.933973 0.273141 N\n0.232819 0.566027 0.226859 N\n0.267181 0.433973 0.726859 N\n0.767181 0.066027 0.773141 N\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Cu",
"H",
"Pt",
"C",
"N"
],
"chemical_system": "C-Cu-H-N-Pt",
"density": 2.2855905535181886,
"density_atomic": 0.08306635102068342,
"volume": 1252.0111780774398,
"volume_molar": 7.2497957187267,
"formula_full": "Cu4 H48 Pt4 C16 N32",
"formula_reduced": "CuH12Pt(CN2)4",
"formula_anonymous": "ABC4D8E12",
"energy": -641.25763371,
"energy_per_atom": -6.165938785673077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -629.70563371,
"band_gap": 1.0337,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1078861,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.728000Z",
"spacegroup": 62
},
{
"id": "mp-1111290",
"created_at": "2022-09-04T14:39:28.430914Z",
"structure_string": "Li3 Co1 F6\n1.0\n5.360055 0.000000 0.000000\n2.680028 4.641944 0.000000\n2.680028 1.547314 4.376466\nLi Co F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.243345 0.756655 0.243345 F\n0.756655 0.756655 0.243345 F\n0.756655 0.243345 0.756655 F\n0.756655 0.243345 0.243345 F\n0.243345 0.756655 0.756655 F\n0.243345 0.243345 0.756655 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Co",
"F"
],
"chemical_system": "Co-F-Li",
"density": 2.954544377263356,
"density_atomic": 0.09183480290049499,
"volume": 108.89117942394037,
"volume_molar": 6.557580100133846,
"formula_full": "Li3 Co1 F6",
"formula_reduced": "Li3CoF6",
"formula_anonymous": "AB3C6",
"energy": -50.27455323,
"energy_per_atom": -5.027455323,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.86455323,
"band_gap": 2.9404000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.751000Z",
"spacegroup": 225
},
{
"id": "mp-699496",
"created_at": "2022-09-04T14:39:28.429726Z",
"structure_string": "K8 Cd12 H40 S16 O84\n1.0\n10.080367 0.000000 0.000000\n0.000000 10.218073 0.000000\n0.000000 3.054336 20.499313\nK Cd H S O\n8 12 40 16 84\ndirect\n0.509591 0.223792 0.749814 K\n0.009591 0.276208 0.250186 K\n0.490409 0.776208 0.250186 K\n0.990409 0.723792 0.749814 K\n0.735505 0.636483 0.613505 K\n0.235505 0.863517 0.386495 K\n0.264495 0.363517 0.386495 K\n0.764495 0.136483 0.613505 K\n0.878068 0.082519 0.829584 Cd\n0.378068 0.417481 0.170416 Cd\n0.121932 0.917481 0.170416 Cd\n0.621932 0.582519 0.829584 Cd\n0.174041 0.296026 0.827133 Cd\n0.674041 0.203974 0.172867 Cd\n0.825959 0.703974 0.172867 Cd\n0.325959 0.796026 0.827133 Cd\n0.304331 0.621241 0.564353 Cd\n0.804331 0.878759 0.435647 Cd\n0.695669 0.378759 0.435647 Cd\n0.195669 0.121241 0.564353 Cd\n0.999396 0.210899 0.920362 H\n0.499396 0.289101 0.079638 H\n0.000604 0.789101 0.079638 H\n0.500604 0.710899 0.920362 H\n0.077351 0.023282 0.945322 H\n0.577351 0.476718 0.054678 H\n0.922649 0.976718 0.054678 H\n0.422649 0.523282 0.945322 H\n0.177880 0.329789 0.639364 H\n0.677880 0.170211 0.360636 H\n0.822120 0.670211 0.360636 H\n0.322120 0.829789 0.639364 H\n0.810120 0.722882 0.893664 H\n0.310120 0.777118 0.106336 H\n0.189880 0.277118 0.106336 H\n0.689880 0.222882 0.893664 H\n0.720968 0.916372 0.074216 H\n0.220968 0.583628 0.925784 H\n0.279032 0.083628 0.925784 H\n0.779032 0.416372 0.074216 H\n0.659259 0.080402 0.931146 H\n0.159259 0.419598 0.068854 H\n0.340741 0.919598 0.068854 H\n0.840741 0.580402 0.931146 H\n0.898913 0.394856 0.945924 H\n0.398913 0.105144 0.054076 H\n0.101087 0.605144 0.054076 H\n0.601087 0.894856 0.945924 H\n0.160298 0.540846 0.925484 H\n0.660298 0.959154 0.074516 H\n0.839702 0.459154 0.074516 H\n0.339702 0.040846 0.925484 H\n0.026809 0.663402 0.339898 H\n0.526809 0.836598 0.660102 H\n0.973191 0.336598 0.660102 H\n0.473191 0.163402 0.339898 H\n0.158023 0.505175 0.501805 H\n0.658023 0.994825 0.498195 H\n0.841977 0.494825 0.498195 H\n0.341977 0.005175 0.501805 H\n0.328377 0.546902 0.733085 S\n0.828377 0.953098 0.266915 S\n0.671623 0.453098 0.266915 S\n0.171623 0.046902 0.733085 S\n0.666755 0.895352 0.746610 S\n0.166755 0.604648 0.253390 S\n0.333245 0.104648 0.253390 S\n0.833245 0.395352 0.746610 S\n0.472285 0.329712 0.927002 S\n0.972285 0.170288 0.072998 S\n0.527715 0.670288 0.072998 S\n0.027715 0.829712 0.927002 S\n0.458961 0.303765 0.564802 S\n0.958961 0.196235 0.435198 S\n0.541039 0.696235 0.435198 S\n0.041039 0.803765 0.564802 S\n0.287940 0.406736 0.735495 O\n0.787940 0.093264 0.264505 O\n0.712060 0.593264 0.264505 O\n0.212060 0.906736 0.735495 O\n0.259611 0.604712 0.787427 O\n0.759611 0.895288 0.212573 O\n0.740389 0.395288 0.212573 O\n0.240389 0.104712 0.787427 O\n0.474177 0.557974 0.741021 O\n0.974177 0.942026 0.258979 O\n0.525823 0.442026 0.258979 O\n0.025823 0.057974 0.741021 O\n0.282681 0.626206 0.671193 O\n0.782681 0.873794 0.328807 O\n0.717319 0.373794 0.328807 O\n0.217319 0.126206 0.671193 O\n0.718017 0.030367 0.752810 O\n0.218017 0.469633 0.247190 O\n0.281983 0.969633 0.247190 O\n0.781983 0.530367 0.752810 O\n0.519487 0.903483 0.733939 O\n0.019487 0.596517 0.266061 O\n0.480513 0.096517 0.266061 O\n0.980513 0.403483 0.733939 O\n0.730893 0.847386 0.690210 O\n0.230893 0.652614 0.309790 O\n0.269107 0.152614 0.309790 O\n0.769107 0.347386 0.690210 O\n0.692203 0.804461 0.807738 O\n0.192203 0.695539 0.192262 O\n0.307797 0.195539 0.192262 O\n0.807797 0.304461 0.807738 O\n0.491276 0.207768 0.971164 O\n0.991276 0.292232 0.028836 O\n0.508724 0.792232 0.028836 O\n0.008724 0.707768 0.971164 O\n0.408671 0.429025 0.969356 O\n0.908671 0.070975 0.030644 O\n0.591329 0.570975 0.030644 O\n0.091329 0.929025 0.969356 O\n0.383633 0.321348 0.870770 O\n0.883633 0.178652 0.129230 O\n0.616367 0.678652 0.129230 O\n0.116367 0.821348 0.870770 O\n0.601851 0.388042 0.901803 O\n0.101851 0.111958 0.098197 O\n0.398149 0.611958 0.098197 O\n0.898149 0.888042 0.901803 O\n0.401863 0.419448 0.592155 O\n0.901863 0.080552 0.407845 O\n0.598137 0.580552 0.407845 O\n0.098137 0.919448 0.592155 O\n0.360114 0.259182 0.516915 O\n0.860114 0.240818 0.483085 O\n0.639886 0.740818 0.483085 O\n0.139886 0.759182 0.516915 O\n0.586168 0.345224 0.529571 O\n0.086168 0.154776 0.470429 O\n0.413832 0.654776 0.470429 O\n0.913832 0.845224 0.529571 O\n0.487443 0.194841 0.617731 O\n0.987443 0.305159 0.382269 O\n0.512557 0.805159 0.382269 O\n0.012557 0.694841 0.617731 O\n0.045754 0.156481 0.892336 O\n0.545754 0.343519 0.107664 O\n0.954246 0.843519 0.107664 O\n0.454246 0.656481 0.892336 O\n0.494100 0.208347 0.378165 O\n0.994100 0.291653 0.621835 O\n0.505900 0.791653 0.621835 O\n0.005900 0.708347 0.378165 O\n0.695878 0.127473 0.890494 O\n0.195878 0.372527 0.109506 O\n0.304122 0.872527 0.109506 O\n0.804122 0.627473 0.890494 O\n0.074551 0.491585 0.829622 O\n0.574551 0.008415 0.170378 O\n0.925449 0.508415 0.170378 O\n0.425449 0.991585 0.829622 O\n0.121454 0.351551 0.600048 O\n0.621454 0.148449 0.399952 O\n0.878546 0.648449 0.399952 O\n0.378546 0.851551 0.600048 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"Cd",
"H",
"S",
"O"
],
"chemical_system": "Cd-H-K-O-S",
"density": 2.7989526897816828,
"density_atomic": 0.07577663766968519,
"volume": 2111.4687180691412,
"volume_molar": 7.947226144093203,
"formula_full": "K8 Cd12 H40 S16 O84",
"formula_reduced": "K2Cd3H10S4O21",
"formula_anonymous": "A2B3C4D10E21",
"energy": -837.6526233,
"energy_per_atom": -5.235328895625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -779.9446233000001,
"band_gap": 0.074,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0531113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.650000Z",
"spacegroup": 14
},
{
"id": "mp-774656",
"created_at": "2022-09-04T14:39:28.420909Z",
"structure_string": "Li5 Ti6 Fe1 O16\n1.0\n5.971800 0.000000 0.000000\n0.000000 5.956294 0.000000\n0.000000 0.048507 8.454683\nLi Ti Fe O\n5 6 1 16\ndirect\n0.500000 0.502563 0.998690 Li\n0.000000 0.759971 0.117723 Li\n0.000000 0.995249 0.501591 Li\n0.500000 0.262890 0.622306 Li\n0.000000 0.234153 0.879017 Li\n0.500000 0.006388 0.991810 Ti\n0.758734 0.248505 0.246461 Ti\n0.241266 0.248505 0.246461 Ti\n0.000000 0.478640 0.505281 Ti\n0.248616 0.748525 0.758373 Ti\n0.751384 0.748525 0.758373 Ti\n0.500000 0.737187 0.384176 Fe\n0.726185 0.235821 0.023200 O\n0.273815 0.235821 0.023200 O\n0.500000 0.011397 0.247727 O\n0.500000 0.475916 0.251840 O\n0.000000 0.476915 0.258098 O\n0.000000 0.038498 0.252286 O\n0.770547 0.268680 0.480809 O\n0.229453 0.268680 0.480809 O\n0.237335 0.737864 0.509712 O\n0.762665 0.737864 0.509712 O\n0.000000 0.957598 0.742796 O\n0.000000 0.518707 0.737099 O\n0.500000 0.984557 0.762324 O\n0.500000 0.541830 0.749708 O\n0.270596 0.769374 0.980208 O\n0.729404 0.769374 0.980208 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.499315917193902,
"density_atomic": 0.09310635436122236,
"volume": 300.73135385979253,
"volume_molar": 6.468023371032285,
"formula_full": "Li5 Ti6 Fe1 O16",
"formula_reduced": "Li5Ti6FeO16",
"formula_anonymous": "AB5C6D16",
"energy": -229.51974384,
"energy_per_atom": -8.197133708571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.27174384,
"band_gap": 2.1950000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0005888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.136000Z",
"spacegroup": 6
},
{
"id": "mp-756216",
"created_at": "2022-09-04T14:39:28.420708Z",
"structure_string": "Eu2 Se2 O8\n1.0\n2.953265 -4.515803 0.000000\n2.953265 4.515803 0.000000\n0.000000 0.000000 7.996072\nEu Se O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.637054 0.362946 0.250000 Se\n0.362946 0.637054 0.750000 Se\n0.230301 0.289157 0.750000 O\n0.289157 0.230301 0.250000 O\n0.737420 0.262580 0.072920 O\n0.737420 0.262580 0.427080 O\n0.262580 0.737420 0.572920 O\n0.262580 0.737420 0.927080 O\n0.769699 0.710843 0.250000 O\n0.710843 0.769699 0.750000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Eu",
"Se",
"O"
],
"chemical_system": "Eu-O-Se",
"density": 4.592419756053981,
"density_atomic": 0.05626484776195301,
"volume": 213.27703668140998,
"volume_molar": 10.703202798092784,
"formula_full": "Eu2 Se2 O8",
"formula_reduced": "EuSeO4",
"formula_anonymous": "ABC4",
"energy": -92.06459936,
"energy_per_atom": -7.672049946666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.56859936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9900704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.893000Z",
"spacegroup": 63
}
]
}