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=-is_stable&page=90",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=88",
"results": [
{
"id": "mp-1203980",
"created_at": "2022-09-04T14:39:10.062117Z",
"structure_string": "Lu11 Ni60 C6\n1.0\n-6.169280 6.169280 6.169280\n6.169280 -6.169280 6.169280\n6.169280 6.169280 -6.169280\nLu Ni C\n11 60 6\ndirect\n0.000000 0.000000 0.336862 Lu\n0.000000 0.336862 0.000000 Lu\n0.336862 0.000000 0.000000 Lu\n0.663138 0.663138 0.663138 Lu\n0.000000 0.000000 0.663138 Lu\n0.000000 0.663138 0.000000 Lu\n0.663138 0.000000 0.000000 Lu\n0.336862 0.336862 0.336862 Lu\n0.500000 0.500000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.500000 Lu\n0.000000 0.767408 0.419376 Ni\n0.232592 0.232592 0.651968 Ni\n0.767408 0.000000 0.419376 Ni\n0.000000 0.419376 0.767408 Ni\n0.767408 0.419376 0.000000 Ni\n0.232592 0.651968 0.232592 Ni\n0.651968 0.232592 0.232592 Ni\n0.419376 0.767408 0.000000 Ni\n0.419376 0.000000 0.767408 Ni\n0.348032 0.580623 0.580623 Ni\n0.580623 0.580623 0.348032 Ni\n0.580623 0.348032 0.580623 Ni\n0.000000 0.232592 0.580623 Ni\n0.767408 0.767408 0.348032 Ni\n0.232592 0.000000 0.580623 Ni\n0.000000 0.580623 0.232592 Ni\n0.232592 0.580623 0.000000 Ni\n0.767408 0.348032 0.767408 Ni\n0.348032 0.767408 0.767408 Ni\n0.580623 0.232592 0.000000 Ni\n0.580623 0.000000 0.232592 Ni\n0.651968 0.419376 0.419376 Ni\n0.419376 0.419376 0.651968 Ni\n0.419376 0.651968 0.419376 Ni\n0.148602 0.317236 0.465837 Ni\n0.682764 0.831366 0.148602 Ni\n0.168634 0.851398 0.317236 Ni\n0.851398 0.168634 0.317236 Ni\n0.317236 0.148602 0.465837 Ni\n0.831366 0.682764 0.148602 Ni\n0.851398 0.317236 0.168634 Ni\n0.317236 0.465837 0.148602 Ni\n0.831366 0.148602 0.682764 Ni\n0.148602 0.465837 0.317236 Ni\n0.682764 0.148602 0.831366 Ni\n0.168634 0.317236 0.851398 Ni\n0.148602 0.682764 0.831366 Ni\n0.317236 0.168634 0.851398 Ni\n0.465837 0.148602 0.317236 Ni\n0.148602 0.831366 0.682764 Ni\n0.317236 0.851398 0.168634 Ni\n0.465837 0.317236 0.148602 Ni\n0.851398 0.682764 0.534163 Ni\n0.682764 0.534163 0.851398 Ni\n0.534163 0.851398 0.682764 Ni\n0.851398 0.534163 0.682764 Ni\n0.682764 0.851398 0.534163 Ni\n0.534163 0.682764 0.851398 Ni\n0.855399 0.855399 0.000000 Ni\n0.144601 0.000000 0.144601 Ni\n0.000000 0.144601 0.144601 Ni\n0.144601 0.144601 0.000000 Ni\n0.855399 0.000000 0.855399 Ni\n0.000000 0.855399 0.855399 Ni\n0.750000 0.250000 0.500000 Ni\n0.750000 0.500000 0.250000 Ni\n0.500000 0.250000 0.750000 Ni\n0.250000 0.500000 0.750000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.750000 0.250000 Ni\n0.706247 0.706247 0.000000 C\n0.293753 0.000000 0.293753 C\n0.000000 0.293753 0.293753 C\n0.293753 0.293753 0.000000 C\n0.706247 0.000000 0.706247 C\n0.000000 0.706247 0.706247 C\n",
"nsites": 77,
"nelements": 3,
"elements": [
"Lu",
"Ni",
"C"
],
"chemical_system": "C-Lu-Ni",
"density": 9.756439985521007,
"density_atomic": 0.08198365740226772,
"volume": 939.2115750848428,
"volume_molar": 7.345538063093808,
"formula_full": "Lu11 Ni60 C6",
"formula_reduced": "Lu11(Ni10C)6",
"formula_anonymous": "A6B11C60",
"energy": -474.42009659,
"energy_per_atom": -6.161299955714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -474.42009659,
"band_gap": 0.0259,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.4396425,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.336000Z",
"spacegroup": 229
},
{
"id": "mp-15600",
"created_at": "2022-09-04T14:39:10.052143Z",
"structure_string": "K8 Ca8 S12 O48\n1.0\n10.427200 0.000000 0.000000\n0.000000 10.565217 0.000000\n0.000000 0.000000 10.639885\nK Ca S O\n8 8 12 48\ndirect\n0.309231 0.671399 0.184579 K\n0.190769 0.328601 0.684579 K\n0.440201 0.972287 0.564387 K\n0.690769 0.171399 0.315421 K\n0.059799 0.027713 0.064387 K\n0.559799 0.472287 0.935613 K\n0.940201 0.527713 0.435613 K\n0.809231 0.828601 0.815421 K\n0.331392 0.309146 0.342325 Ca\n0.831392 0.190854 0.657675 Ca\n0.668608 0.809146 0.157675 Ca\n0.168608 0.690854 0.842325 Ca\n0.577058 0.605793 0.592153 Ca\n0.422942 0.105793 0.907847 Ca\n0.922942 0.394207 0.092153 Ca\n0.077058 0.894207 0.407847 Ca\n0.132191 0.001281 0.718124 S\n0.632191 0.498719 0.281876 S\n0.867809 0.501281 0.781876 S\n0.367809 0.998719 0.218124 S\n0.251523 0.610746 0.508019 S\n0.751523 0.889254 0.491981 S\n0.748477 0.110746 0.991981 S\n0.248477 0.389254 0.008019 S\n0.477804 0.787876 0.871936 S\n0.022196 0.212124 0.371936 S\n0.522196 0.287876 0.628064 S\n0.977804 0.712124 0.128064 S\n0.081354 0.899416 0.801939 O\n0.581354 0.600584 0.198061 O\n0.918646 0.399416 0.698061 O\n0.418646 0.100584 0.301939 O\n0.241091 0.067715 0.780586 O\n0.741091 0.432285 0.219414 O\n0.758909 0.567715 0.719414 O\n0.258909 0.932285 0.280586 O\n0.029706 0.094991 0.691757 O\n0.529706 0.405009 0.308243 O\n0.970294 0.594991 0.808243 O\n0.470294 0.905009 0.191757 O\n0.179168 0.943475 0.598639 O\n0.679168 0.556525 0.401361 O\n0.820832 0.443475 0.901361 O\n0.320832 0.056525 0.098639 O\n0.383427 0.661732 0.490972 O\n0.883427 0.838268 0.509028 O\n0.159453 0.690734 0.435708 O\n0.616573 0.161732 0.009028 O\n0.243178 0.479287 0.456851 O\n0.743178 0.020713 0.543149 O\n0.756822 0.979287 0.043149 O\n0.256822 0.520713 0.956851 O\n0.214106 0.607163 0.642758 O\n0.714106 0.892837 0.357242 O\n0.785894 0.107163 0.857242 O\n0.285894 0.392837 0.142758 O\n0.024777 0.303952 0.266121 O\n0.524777 0.196048 0.733879 O\n0.975223 0.803952 0.233879 O\n0.475223 0.696048 0.766121 O\n0.989570 0.083059 0.324503 O\n0.489570 0.416941 0.675497 O\n0.010430 0.583059 0.175497 O\n0.510430 0.916941 0.824503 O\n0.922559 0.254018 0.463468 O\n0.422559 0.245982 0.536532 O\n0.077441 0.754018 0.036532 O\n0.577441 0.745982 0.963468 O\n0.150865 0.209269 0.432708 O\n0.650865 0.290731 0.567292 O\n0.849135 0.709269 0.067292 O\n0.349135 0.790731 0.932708 O\n0.340547 0.309266 0.935708 O\n0.840547 0.190734 0.064292 O\n0.659453 0.809266 0.564292 O\n0.116573 0.338268 0.990972 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"Ca",
"S",
"O"
],
"chemical_system": "Ca-K-O-S",
"density": 2.5303860622661976,
"density_atomic": 0.06483813781197156,
"volume": 1172.1496416260052,
"volume_molar": 9.287960702178104,
"formula_full": "K8 Ca8 S12 O48",
"formula_reduced": "K2Ca2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -504.45828488000006,
"energy_per_atom": -6.637609011578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.48228488,
"band_gap": 5.6275,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.074000Z",
"spacegroup": 19
},
{
"id": "mp-1211322",
"created_at": "2022-09-04T14:39:10.067789Z",
"structure_string": "Li8 Sm4 N20 O60\n1.0\n9.014428 0.000000 0.000000\n0.000000 10.547857 0.000000\n0.000000 0.000000 11.772911\nLi Sm N O\n8 4 20 60\ndirect\n0.117049 0.228155 0.321000 Li\n0.882951 0.771845 0.679000 Li\n0.882951 0.771845 0.321000 Li\n0.382951 0.728155 0.179000 Li\n0.117049 0.228155 0.679000 Li\n0.617049 0.271845 0.821000 Li\n0.617049 0.271845 0.179000 Li\n0.382951 0.728155 0.821000 Li\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.000000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.000000 0.000000 0.258819 N\n0.000000 0.000000 0.741181 N\n0.500000 0.500000 0.241181 N\n0.500000 0.500000 0.758819 N\n0.173287 0.249088 0.000000 N\n0.826713 0.750912 0.000000 N\n0.326713 0.749088 0.500000 N\n0.673287 0.250912 0.500000 N\n0.400540 0.154123 0.292223 N\n0.599460 0.845877 0.707777 N\n0.599460 0.845877 0.292223 N\n0.099460 0.654123 0.207777 N\n0.400540 0.154123 0.707777 N\n0.900540 0.345877 0.792223 N\n0.900540 0.345877 0.207777 N\n0.099460 0.654123 0.792223 N\n0.707491 0.146063 0.000000 N\n0.292509 0.853937 0.000000 N\n0.792509 0.646063 0.500000 N\n0.207491 0.353937 0.500000 N\n0.312758 0.111283 0.369507 O\n0.687242 0.888717 0.630493 O\n0.687242 0.888717 0.369507 O\n0.187242 0.611283 0.130493 O\n0.312758 0.111283 0.630493 O\n0.812758 0.388717 0.869507 O\n0.812758 0.388717 0.130493 O\n0.187242 0.611283 0.869507 O\n0.028781 0.246729 0.000000 O\n0.971219 0.753271 0.000000 O\n0.471219 0.746729 0.500000 O\n0.528781 0.253271 0.500000 O\n0.037525 0.374933 0.200760 O\n0.962475 0.625067 0.799240 O\n0.962475 0.625067 0.200760 O\n0.462475 0.874933 0.299240 O\n0.037525 0.374933 0.799240 O\n0.537525 0.125067 0.700760 O\n0.537525 0.125067 0.299240 O\n0.462475 0.874933 0.700760 O\n0.239689 0.145134 0.000000 O\n0.760311 0.854866 0.000000 O\n0.260311 0.645134 0.500000 O\n0.739689 0.354866 0.500000 O\n0.597229 0.219221 0.000000 O\n0.402771 0.780779 0.000000 O\n0.902771 0.719221 0.500000 O\n0.097229 0.280779 0.500000 O\n0.000000 0.000000 0.363346 O\n0.000000 0.000000 0.636654 O\n0.500000 0.500000 0.136654 O\n0.500000 0.500000 0.863346 O\n0.235893 0.355170 0.000000 O\n0.764107 0.644830 0.000000 O\n0.264107 0.855170 0.500000 O\n0.735893 0.144830 0.500000 O\n0.265908 0.390157 0.407188 O\n0.734092 0.609843 0.592812 O\n0.734092 0.609843 0.407188 O\n0.234092 0.890157 0.092812 O\n0.265908 0.390157 0.592812 O\n0.765908 0.109843 0.907188 O\n0.765908 0.109843 0.092812 O\n0.234092 0.890157 0.907188 O\n0.058120 0.090439 0.200433 O\n0.941880 0.909561 0.799567 O\n0.941880 0.909561 0.200433 O\n0.441880 0.590439 0.299567 O\n0.058120 0.090439 0.799567 O\n0.558120 0.409561 0.700433 O\n0.558120 0.409561 0.299567 O\n0.441880 0.590439 0.700433 O\n0.353397 0.223977 0.215352 O\n0.646603 0.776023 0.784648 O\n0.646603 0.776023 0.215352 O\n0.146603 0.723977 0.284648 O\n0.353397 0.223977 0.784648 O\n0.853397 0.276023 0.715352 O\n0.853397 0.276023 0.284648 O\n0.146603 0.723977 0.715352 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"Sm",
"N",
"O"
],
"chemical_system": "Li-N-O-Sm",
"density": 2.8141372151722233,
"density_atomic": 0.08218670303980913,
"volume": 1119.4024896635356,
"volume_molar": 7.327390608530712,
"formula_full": "Li8 Sm4 N20 O60",
"formula_reduced": "Li2Sm(NO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -629.23790524,
"energy_per_atom": -6.83954244826087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -588.01790524,
"band_gap": 3.6957,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.157000Z",
"spacegroup": 58
},
{
"id": "mp-776002",
"created_at": "2022-09-04T14:39:10.074060Z",
"structure_string": "Ti3 Nb2 Cr1 P6 O24\n1.0\n7.459053 -4.354979 0.000000\n7.459053 4.354979 0.000000\n4.916391 0.000000 7.101577\nTi Nb Cr P O\n3 2 1 6 24\ndirect\n0.143198 0.143198 0.143198 Ti\n0.357851 0.357851 0.357851 Ti\n0.641007 0.641007 0.641007 Ti\n0.002082 0.002082 0.002082 Nb\n0.500061 0.500061 0.500061 Nb\n0.856001 0.856001 0.856001 Cr\n0.749315 0.039104 0.462140 P\n0.039104 0.462140 0.749315 P\n0.542463 0.246233 0.961276 P\n0.961276 0.542463 0.246233 P\n0.246233 0.961276 0.542463 P\n0.462140 0.749315 0.039104 P\n0.309151 0.118128 0.502911 O\n0.502911 0.309151 0.118128 O\n0.911993 0.057989 0.265801 O\n0.118128 0.502911 0.309151 O\n0.807515 0.008252 0.616396 O\n0.588198 0.235943 0.439973 O\n0.057989 0.265801 0.911993 O\n0.235942 0.439973 0.588198 O\n0.383723 0.185746 0.999960 O\n0.439973 0.588198 0.235943 O\n0.737920 0.086577 0.943457 O\n0.999960 0.383723 0.185746 O\n0.008252 0.616396 0.807515 O\n0.265801 0.911993 0.057989 O\n0.557318 0.408340 0.766603 O\n0.616396 0.807515 0.008252 O\n0.766603 0.557318 0.408340 O\n0.943457 0.737920 0.086577 O\n0.408340 0.766603 0.557318 O\n0.185746 0.999960 0.383723 O\n0.883022 0.495929 0.688421 O\n0.086577 0.943457 0.737920 O\n0.495929 0.688421 0.883022 O\n0.688421 0.883022 0.495929 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Nb",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Nb-O-P-Ti",
"density": 3.4236057652511076,
"density_atomic": 0.0780275456816183,
"volume": 461.375526879873,
"volume_molar": 7.717967683582664,
"formula_full": "Ti3 Nb2 Cr1 P6 O24",
"formula_reduced": "Ti3Nb2Cr(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -304.25916498000004,
"energy_per_atom": -8.451643471666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.77216498,
"band_gap": 0.1064999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.949000Z",
"spacegroup": 146
},
{
"id": "mp-1099868",
"created_at": "2022-09-04T14:39:10.081485Z",
"structure_string": "K8 Na24 V16 Mo16 O80\n1.0\n0.001950 0.064099 11.331494\n11.662943 -0.019787 0.002075\n-5.858246 14.690835 -5.579500\nK Na V Mo O\n8 24 16 16 80\ndirect\n0.306827 0.070658 0.117611 K\n0.307002 0.570828 0.117322 K\n0.805897 0.071522 0.117343 K\n0.805736 0.570833 0.116965 K\n0.185430 0.925205 0.877255 K\n0.055311 0.796486 0.117611 K\n0.557463 0.296770 0.116548 K\n0.557255 0.795993 0.117003 K\n0.305105 0.070940 0.608852 Na\n0.305750 0.570576 0.608918 Na\n0.805663 0.071017 0.609028 Na\n0.805280 0.571039 0.609175 Na\n0.198628 0.432500 0.394536 Na\n0.196232 0.427788 0.888658 Na\n0.199631 0.931971 0.395476 Na\n0.700574 0.433795 0.396691 Na\n0.695876 0.427818 0.888189 Na\n0.700013 0.933359 0.396852 Na\n0.696827 0.928546 0.888474 Na\n0.055086 0.290641 0.106410 Na\n0.054763 0.288261 0.607570 Na\n0.054534 0.786925 0.606254 Na\n0.555649 0.288197 0.609065 Na\n0.555192 0.787834 0.608861 Na\n0.449962 0.213839 0.397015 Na\n0.446785 0.209648 0.888878 Na\n0.450726 0.713361 0.396717 Na\n0.445628 0.710072 0.888721 Na\n0.950018 0.213286 0.396833 Na\n0.947568 0.210233 0.889559 Na\n0.949698 0.713579 0.396872 Na\n0.946010 0.710207 0.889248 Na\n0.111293 0.094853 0.257111 V\n0.100173 0.086904 0.743939 V\n0.109108 0.585835 0.254583 V\n0.099918 0.578811 0.746049 V\n0.612011 0.090955 0.257482 V\n0.603569 0.086871 0.747657 V\n0.610094 0.589085 0.257455 V\n0.600884 0.584115 0.746929 V\n0.355979 0.414800 0.255450 V\n0.351225 0.411916 0.746877 V\n0.361069 0.917360 0.257620 V\n0.354788 0.913081 0.743841 V\n0.863379 0.416476 0.257483 V\n0.850805 0.411679 0.747831 V\n0.861676 0.916803 0.257062 V\n0.849768 0.913193 0.747746 V\n0.999787 0.998597 0.996588 Mo\n0.006891 0.000224 0.500228 Mo\n0.000030 0.496024 0.994353 Mo\n0.007630 0.499981 0.501352 Mo\n0.499268 0.996057 0.993224 Mo\n0.507304 0.000249 0.501170 Mo\n0.499682 0.495800 0.992967 Mo\n0.506231 0.499427 0.500390 Mo\n0.250628 0.248524 0.995206 Mo\n0.257423 0.251130 0.501133 Mo\n0.249901 0.746422 0.994754 Mo\n0.257497 0.749857 0.499515 Mo\n0.751467 0.247869 0.994550 Mo\n0.757000 0.251075 0.500842 Mo\n0.749119 0.746642 0.992584 Mo\n0.757047 0.751074 0.501135 Mo\n0.124130 0.116893 0.483237 O\n0.118152 0.122073 0.986982 O\n0.124619 0.617149 0.484445 O\n0.118286 0.613467 0.979763 O\n0.624314 0.116990 0.484116 O\n0.617826 0.113378 0.977495 O\n0.624233 0.616884 0.484083 O\n0.617230 0.613936 0.977711 O\n0.130640 0.377566 0.007195 O\n0.141206 0.384302 0.519351 O\n0.128773 0.876325 0.007373 O\n0.140612 0.883562 0.516917 O\n0.629929 0.375961 0.002727 O\n0.640236 0.383640 0.517958 O\n0.628074 0.875278 0.001579 O\n0.640941 0.884088 0.518980 O\n0.374325 0.117057 0.483979 O\n0.370074 0.117040 0.981471 O\n0.373412 0.615499 0.482070 O\n0.368412 0.613769 0.979578 O\n0.873525 0.116647 0.483022 O\n0.869571 0.116831 0.981075 O\n0.874687 0.617369 0.484592 O\n0.866999 0.613072 0.977954 O\n0.378856 0.376975 0.002319 O\n0.391260 0.385136 0.519443 O\n0.380779 0.876094 0.004973 O\n0.390507 0.884357 0.517795 O\n0.884439 0.377218 0.008249 O\n0.891183 0.385111 0.519404 O\n0.879198 0.878475 0.004883 O\n0.891038 0.885161 0.518895 O\n0.072501 0.097207 0.145192 O\n0.077717 0.111227 0.641696 O\n0.072574 0.587060 0.143313 O\n0.081224 0.605380 0.644313 O\n0.574502 0.084114 0.143597 O\n0.582560 0.106168 0.643452 O\n0.572513 0.582831 0.143614 O\n0.580872 0.604448 0.643120 O\n0.437789 0.388445 0.356770 O\n0.435146 0.393364 0.850417 O\n0.442858 0.888603 0.357492 O\n0.429971 0.896309 0.849434 O\n0.945015 0.388609 0.357986 O\n0.934861 0.392862 0.851357 O\n0.944361 0.887663 0.356556 O\n0.931161 0.896612 0.852678 O\n0.326791 0.308201 0.142844 O\n0.332467 0.287698 0.643222 O\n0.324024 0.809047 0.144304 O\n0.336899 0.786604 0.641662 O\n0.827037 0.309345 0.143582 O\n0.830487 0.288131 0.643402 O\n0.822133 0.809675 0.142801 O\n0.831069 0.788607 0.644099 O\n0.194780 0.220480 0.358558 O\n0.182573 0.203818 0.851560 O\n0.195794 0.712820 0.355703 O\n0.186170 0.694916 0.851745 O\n0.694336 0.219804 0.357680 O\n0.688978 0.207870 0.851731 O\n0.692715 0.718427 0.357678 O\n0.685507 0.706798 0.850324 O\n0.457124 0.055230 0.267596 O\n0.439557 0.054099 0.747093 O\n0.453901 0.553731 0.266959 O\n0.436678 0.551422 0.747660 O\n0.956968 0.054969 0.266697 O\n0.938624 0.049736 0.747459 O\n0.954433 0.557450 0.267306 O\n0.935714 0.550340 0.747492 O\n0.192574 0.446975 0.255785 O\n0.185583 0.440522 0.745830 O\n0.205742 0.964860 0.265769 O\n0.188864 0.949399 0.733465 O\n0.707300 0.461289 0.267039 O\n0.686529 0.445643 0.747787 O\n0.706962 0.962158 0.267529 O\n0.685835 0.946321 0.747422 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 3.8384812850784993,
"density_atomic": 0.07405972205527125,
"volume": 1944.376727373239,
"volume_molar": 8.131465515770687,
"formula_full": "K8 Na24 V16 Mo16 O80",
"formula_reduced": "KNa3V2(MoO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -1054.42897369,
"energy_per_atom": -7.322423428402778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -921.03697369,
"band_gap": 0.5920000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9470977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.822000Z",
"spacegroup": 1
},
{
"id": "mp-763831",
"created_at": "2022-09-04T14:39:10.090730Z",
"structure_string": "Li16 Mn2 O8 F4\n1.0\n2.864964 -4.910513 0.000000\n2.864964 4.910513 0.000000\n0.000000 0.000000 10.882140\nLi Mn O F\n16 2 8 4\ndirect\n0.686774 0.686774 0.273934 Li\n0.592131 0.592131 0.627568 Li\n0.407869 0.407869 0.127568 Li\n0.313226 0.313226 0.773934 Li\n0.331577 0.654848 0.902761 Li\n0.345152 0.668423 0.402761 Li\n0.002186 0.306347 0.263479 Li\n0.007557 0.384971 0.638807 Li\n0.992443 0.615029 0.138807 Li\n0.693653 0.997814 0.763479 Li\n0.997814 0.693653 0.763479 Li\n0.615029 0.992443 0.138807 Li\n0.668423 0.345152 0.402761 Li\n0.654848 0.331577 0.902761 Li\n0.384971 0.007557 0.638807 Li\n0.306347 0.002186 0.263479 Li\n0.974154 0.974154 0.500254 Mn\n0.025846 0.025846 0.000254 Mn\n0.650282 0.650282 0.450977 O\n0.349718 0.349718 0.950977 O\n0.334287 0.673597 0.718504 O\n0.015678 0.015678 0.684895 O\n0.326403 0.665713 0.218504 O\n0.984322 0.984322 0.184895 O\n0.665713 0.326403 0.218504 O\n0.673597 0.334287 0.718504 O\n0.003980 0.351883 0.450496 F\n0.648117 0.996020 0.950496 F\n0.996020 0.648117 0.950496 F\n0.351883 0.003980 0.450496 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.304447689522204,
"density_atomic": 0.0979785292300899,
"volume": 306.18953188763305,
"volume_molar": 6.146388200886116,
"formula_full": "Li16 Mn2 O8 F4",
"formula_reduced": "Li8Mn(O2F)2",
"formula_anonymous": "AB2C4D8",
"energy": -163.9484006,
"energy_per_atom": -5.464946686666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.2684006,
"band_gap": 2.4668,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.994000Z",
"spacegroup": 36
},
{
"id": "mp-558759",
"created_at": "2022-09-04T14:39:10.093697Z",
"structure_string": "Cd8 Te12 Cl12 O26\n1.0\n-8.015409 0.000000 0.000000\n-0.021022 -10.105825 0.000000\n3.717984 3.442235 13.426163\nCd Te Cl O\n8 12 12 26\ndirect\n0.092010 0.647128 0.465147 Cd\n0.108319 0.155258 0.961862 Cd\n0.907990 0.352872 0.534853 Cd\n0.412017 0.355212 0.540769 Cd\n0.587983 0.644788 0.459231 Cd\n0.394441 0.844422 0.039120 Cd\n0.891681 0.844742 0.038138 Cd\n0.605559 0.155578 0.960880 Cd\n0.299827 0.005212 0.396525 Te\n0.248139 0.560469 0.243403 Te\n0.553624 0.275809 0.318478 Te\n0.983664 0.676012 0.709459 Te\n0.700173 0.994788 0.603475 Te\n0.861495 0.999144 0.393781 Te\n0.016336 0.323988 0.290541 Te\n0.279375 0.437498 0.757118 Te\n0.751861 0.439531 0.756597 Te\n0.446376 0.724191 0.681522 Te\n0.138505 0.000856 0.606219 Te\n0.720625 0.562502 0.242882 Te\n0.321000 0.963343 0.888732 Cl\n0.480964 0.801567 0.215009 Cl\n0.679000 0.036657 0.111268 Cl\n0.969763 0.782562 0.209087 Cl\n0.608563 0.679846 0.966218 Cl\n0.110277 0.683268 0.966932 Cl\n0.519036 0.198433 0.784991 Cl\n0.391437 0.320154 0.033782 Cl\n0.176435 0.036543 0.113625 Cl\n0.889723 0.316732 0.033068 Cl\n0.030237 0.217438 0.790913 Cl\n0.823565 0.963457 0.886375 Cl\n0.062804 0.887790 0.468112 O\n0.238079 0.815228 0.625895 O\n0.398804 0.592588 0.558794 O\n0.706801 0.329046 0.625517 O\n0.601196 0.407412 0.441206 O\n0.598765 0.821356 0.603631 O\n0.798230 0.663968 0.376191 O\n0.926235 0.914792 0.629736 O\n0.201770 0.336032 0.623809 O\n0.073765 0.085208 0.370264 O\n0.251388 0.377444 0.275187 O\n0.500739 0.476010 0.724574 O\n0.078473 0.401950 0.429599 O\n0.354840 0.057105 0.538672 O\n0.645160 0.942895 0.461328 O\n0.010034 0.493146 0.739043 O\n0.499261 0.523990 0.275426 O\n0.293199 0.670954 0.374483 O\n0.937196 0.112210 0.531888 O\n0.921527 0.598050 0.570401 O\n0.254724 0.625859 0.728649 O\n0.748612 0.622556 0.724813 O\n0.761921 0.184772 0.374105 O\n0.401235 0.178644 0.396369 O\n0.745276 0.374141 0.271351 O\n0.989966 0.506854 0.260957 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Cd",
"Te",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-O-Te",
"density": 4.995751845380891,
"density_atomic": 0.05333086365950817,
"volume": 1087.550360524855,
"volume_molar": 11.29203681839556,
"formula_full": "Cd8 Te12 Cl12 O26",
"formula_reduced": "Cd4Te6Cl6O13",
"formula_anonymous": "A4B6C6D13",
"energy": -282.77137383,
"energy_per_atom": -4.875368514310345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.54137383,
"band_gap": 3.3117,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015306,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.212000Z",
"spacegroup": 2
},
{
"id": "mp-1264143",
"created_at": "2022-09-04T14:39:10.078271Z",
"structure_string": "Al13 Cu3 Se24\n1.0\n3.740625 6.414092 0.000000\n-3.740625 6.414092 0.000000\n0.000000 0.112673 18.317456\nAl Cu Se\n13 3 24\ndirect\n0.667066 0.667066 0.091375 Al\n0.341251 0.341251 0.416477 Al\n0.003179 0.003179 0.747775 Al\n0.164344 0.672106 0.206514 Al\n0.828229 0.343662 0.542505 Al\n0.493558 0.013061 0.878739 Al\n0.997246 0.997246 0.373082 Al\n0.669317 0.669317 0.702231 Al\n0.672106 0.164344 0.206514 Al\n0.343662 0.828229 0.542505 Al\n0.013061 0.493558 0.878739 Al\n0.163635 0.163635 0.206600 Al\n0.493215 0.493215 0.879008 Al\n0.999432 0.999432 0.996756 Cu\n0.666187 0.666187 0.335562 Cu\n0.329090 0.329090 0.665528 Cu\n0.487997 0.487997 0.127003 Se\n0.156639 0.156639 0.461104 Se\n0.822363 0.822363 0.794346 Se\n0.023134 0.488813 0.126827 Se\n0.687905 0.154164 0.461596 Se\n0.358466 0.820303 0.795057 Se\n0.332576 0.332576 0.283201 Se\n0.999106 0.999106 0.617506 Se\n0.666813 0.666813 0.951146 Se\n0.488813 0.023134 0.126827 Se\n0.154164 0.687905 0.461596 Se\n0.820303 0.358466 0.795057 Se\n0.843948 0.313863 0.289561 Se\n0.508937 0.983303 0.621999 Se\n0.175990 0.647436 0.957518 Se\n0.000142 0.000142 0.130265 Se\n0.665561 0.665561 0.463986 Se\n0.333797 0.333797 0.798200 Se\n0.313863 0.843948 0.289561 Se\n0.983303 0.508937 0.621999 Se\n0.647436 0.175990 0.957518 Se\n0.841930 0.841930 0.288626 Se\n0.508330 0.508330 0.623510 Se\n0.176712 0.176712 0.957487 Se\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Cu",
"Se"
],
"chemical_system": "Al-Cu-Se",
"density": 4.60288317736191,
"density_atomic": 0.04550776237279199,
"volume": 878.9709252748285,
"volume_molar": 13.233216589881147,
"formula_full": "Al13 Cu3 Se24",
"formula_reduced": "Al13(CuSe8)3",
"formula_anonymous": "A3B13C24",
"energy": -180.91499023,
"energy_per_atom": -4.52287475575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.58699023000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5249737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.470000Z",
"spacegroup": 8
},
{
"id": "mp-1247109",
"created_at": "2022-09-04T14:39:10.078756Z",
"structure_string": "Sm2 Mg2 Mo2 S8\n1.0\n6.752586 -0.000051 3.898686\n2.269402 6.266370 3.866479\n0.053399 -0.001679 7.704884\nSm Mg Mo S\n2 2 2 8\ndirect\n0.500002 0.500019 0.499973 Sm\n0.000000 0.499986 0.500016 Sm\n0.873145 0.876856 0.876859 Mg\n0.126854 0.123151 0.123150 Mg\n0.499999 0.499996 0.000001 Mo\n0.499999 0.999998 0.500006 Mo\n0.712835 0.756650 0.756648 S\n0.267194 0.230552 0.735068 S\n0.267192 0.735069 0.230534 S\n0.726136 0.243354 0.243345 S\n0.732789 0.264935 0.769444 S\n0.273867 0.756638 0.756655 S\n0.287165 0.243337 0.243365 S\n0.732827 0.769454 0.264935 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sm",
"Mg",
"Mo",
"S"
],
"chemical_system": "Mg-Mo-S-Sm",
"density": 4.079003769100038,
"density_atomic": 0.043109910387238576,
"volume": 324.75131296362633,
"volume_molar": 13.969272276155502,
"formula_full": "Sm2 Mg2 Mo2 S8",
"formula_reduced": "SmMgMoS4",
"formula_anonymous": "ABCD4",
"energy": -87.94555881,
"energy_per_atom": -6.281825629285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.92155881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9690826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.429000Z",
"spacegroup": 74
},
{
"id": "mp-559916",
"created_at": "2022-09-04T14:39:10.093379Z",
"structure_string": "Na17 Al5 O16\n1.0\n16.618993 3.014689 0.000000\n-16.618993 3.014689 0.000000\n0.000000 2.991707 5.241010\nNa Al O\n17 5 16\ndirect\n0.329118 0.787646 0.050735 Na\n0.086926 0.910058 0.193935 Na\n0.787646 0.329118 0.050735 Na\n0.393666 0.669457 0.057258 Na\n0.509517 0.417510 0.611380 Na\n0.910058 0.086926 0.193935 Na\n0.827169 0.179674 0.463666 Na\n0.326583 0.601166 0.586310 Na\n0.601166 0.326583 0.586310 Na\n0.576252 0.484182 0.079238 Na\n0.179674 0.827169 0.463666 Na\n0.671958 0.222291 0.623995 Na\n0.669457 0.393666 0.057258 Na\n0.484182 0.576252 0.079238 Na\n0.417510 0.509517 0.611380 Na\n0.222291 0.671958 0.623995 Na\n0.999043 0.999043 0.487629 Na\n0.817189 0.177669 0.991587 Al\n0.177669 0.817189 0.991587 Al\n0.906409 0.086938 0.675625 Al\n0.086938 0.906409 0.675625 Al\n0.995658 0.995658 0.003930 Al\n0.278154 0.278154 0.022817 O\n0.790296 0.222600 0.768002 O\n0.126484 0.867430 0.878526 O\n0.953978 0.040530 0.824793 O\n0.372778 0.186316 0.377121 O\n0.040530 0.953978 0.824793 O\n0.710136 0.710136 0.300789 O\n0.896889 0.524609 0.288055 O\n0.093219 0.463910 0.015080 O\n0.524609 0.896889 0.288055 O\n0.186316 0.372778 0.377121 O\n0.620525 0.807066 0.658112 O\n0.222600 0.790296 0.768002 O\n0.807066 0.620525 0.658112 O\n0.867430 0.126484 0.878526 O\n0.463910 0.093219 0.015080 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Na",
"Al",
"O"
],
"chemical_system": "Al-Na-O",
"density": 2.4717835220641873,
"density_atomic": 0.07235880591667956,
"volume": 525.1606838807791,
"volume_molar": 8.322609368283986,
"formula_full": "Na17 Al5 O16",
"formula_reduced": "Na17Al5O16",
"formula_anonymous": "A5B16C17",
"energy": -206.81778689,
"energy_per_atom": -5.442573339210527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.82578689,
"band_gap": 3.4127,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002974,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.471000Z",
"spacegroup": 8
},
{
"id": "mp-1046122",
"created_at": "2022-09-04T14:39:10.107806Z",
"structure_string": "Ba4 Ca2 Cu2 Ni4 F28\n1.0\n5.401245 0.000000 0.000000\n-2.657787 6.881731 0.000000\n-0.100318 -0.581329 14.868427\nBa Ca Cu Ni F\n4 2 2 4 28\ndirect\n0.133172 0.383413 0.625207 Ba\n0.246245 0.383454 0.121773 Ba\n0.868268 0.612096 0.378618 Ba\n0.749630 0.611600 0.876103 Ba\n0.420617 0.006047 0.752352 Ca\n0.582358 0.004506 0.251766 Ca\n0.498831 0.004975 0.999888 Cu\n0.501176 0.000775 0.500587 Cu\n0.101046 0.237047 0.875839 Ni\n0.898897 0.761835 0.124448 Ni\n0.141045 0.240911 0.375915 Ni\n0.858355 0.759616 0.625019 Ni\n0.931896 0.988732 0.345722 F\n0.874305 0.265746 0.454799 F\n0.126473 0.735356 0.546078 F\n0.670651 0.499638 0.591357 F\n0.612906 0.110530 0.615913 F\n0.498594 0.886232 0.885152 F\n0.391504 0.239181 0.956889 F\n0.944683 0.017121 0.157339 F\n0.372385 0.319319 0.775482 F\n0.329636 0.496052 0.406116 F\n0.831394 0.246857 0.792154 F\n0.180249 0.501241 0.911286 F\n0.412786 0.245101 0.293133 F\n0.167151 0.752107 0.205432 F\n0.498621 0.112076 0.117587 F\n0.639819 0.684435 0.222224 F\n0.132199 0.831707 0.020083 F\n0.073094 0.015618 0.655195 F\n0.863746 0.166401 0.985020 F\n0.696648 0.830571 0.517135 F\n0.605824 0.748084 0.045863 F\n0.584734 0.753720 0.705408 F\n0.952287 0.320122 0.275743 F\n0.305525 0.168017 0.483447 F\n0.388086 0.886216 0.384982 F\n0.054392 0.975790 0.842498 F\n0.043859 0.681278 0.722003 F\n0.820323 0.500942 0.090099 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Cu",
"Ni",
"F"
],
"chemical_system": "Ba-Ca-Cu-F-Ni",
"density": 4.576923323828504,
"density_atomic": 0.07237746977345834,
"volume": 552.6581700797237,
"volume_molar": 8.320463230960293,
"formula_full": "Ba4 Ca2 Cu2 Ni4 F28",
"formula_reduced": "Ba2CaCuNi2F14",
"formula_anonymous": "ABC2D2E14",
"energy": -215.0037206,
"energy_per_atom": -5.375093015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.9037206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.1041645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.066000Z",
"spacegroup": 1
},
{
"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.728489056433703,
"density_atomic": 0.0815311425869986,
"volume": 245.30503762606793,
"volume_molar": 7.386307328606387,
"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
"formula_reduced": "NaNd3Ti3MnO12",
"formula_anonymous": "ABC3D3E12",
"energy": -175.88603215,
"energy_per_atom": -8.7943016075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.97403215,
"band_gap": 1.0561999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0172513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.519000Z",
"spacegroup": 1
}
]
}