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=11479",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=11477",
"results": [
{
"id": "mp-1078837",
"created_at": "2022-09-04T14:39:30.606101Z",
"structure_string": "Dy3 Zn3 Pd3\n1.0\n3.672878 -6.361611 0.000000\n3.672878 6.361611 0.000000\n0.000000 0.000000 3.825274\nDy Zn Pd\n3 3 3\ndirect\n0.404923 0.404923 0.500000 Dy\n0.595077 0.000000 0.500000 Dy\n0.000000 0.595077 0.500000 Dy\n0.746139 0.746139 0.000000 Zn\n0.253861 0.000000 0.000000 Zn\n0.000000 0.253861 0.000000 Zn\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Dy",
"Zn",
"Pd"
],
"chemical_system": "Dy-Pd-Zn",
"density": 9.317046114672298,
"density_atomic": 0.050347319427292515,
"volume": 178.75827556215907,
"volume_molar": 11.961194416113223,
"formula_full": "Dy3 Zn3 Pd3",
"formula_reduced": "DyZnPd",
"formula_anonymous": "ABC",
"energy": -39.94932529,
"energy_per_atom": -4.438813921111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.94932529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010272,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.351000Z",
"spacegroup": 189
},
{
"id": "mp-1038313",
"created_at": "2022-09-04T14:39:30.601057Z",
"structure_string": "Mg30 Mn1 Cu1 O32\n1.0\n8.526317 0.000000 0.000000\n0.000000 8.526317 0.000000\n0.000000 0.000000 8.538564\nMg Mn Cu O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251564 0.251564 0.000000 Mg\n0.251564 0.748436 0.000000 Mg\n0.748436 0.251564 0.000000 Mg\n0.748436 0.748436 0.000000 Mg\n0.250245 0.250245 0.500000 Mg\n0.250245 0.749755 0.500000 Mg\n0.749755 0.250245 0.500000 Mg\n0.749755 0.749755 0.500000 Mg\n0.000000 0.251098 0.250991 Mg\n0.000000 0.748902 0.250991 Mg\n0.500000 0.250852 0.249708 Mg\n0.500000 0.749148 0.249708 Mg\n0.000000 0.251098 0.749009 Mg\n0.000000 0.748902 0.749009 Mg\n0.500000 0.250852 0.750292 Mg\n0.500000 0.749148 0.750292 Mg\n0.251098 0.000000 0.250991 Mg\n0.250852 0.500000 0.249708 Mg\n0.748902 0.000000 0.250991 Mg\n0.749148 0.500000 0.249708 Mg\n0.251098 0.000000 0.749009 Mg\n0.250852 0.500000 0.750292 Mg\n0.748902 0.000000 0.749009 Mg\n0.749148 0.500000 0.750292 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.256499 O\n0.000000 0.500000 0.250674 O\n0.500000 0.000000 0.250674 O\n0.500000 0.500000 0.254724 O\n0.000000 0.000000 0.743501 O\n0.000000 0.500000 0.749326 O\n0.500000 0.000000 0.749326 O\n0.500000 0.500000 0.745276 O\n0.250054 0.250054 0.249539 O\n0.250054 0.749946 0.249539 O\n0.749946 0.250054 0.249539 O\n0.749946 0.749946 0.249539 O\n0.250054 0.250054 0.750461 O\n0.250054 0.749946 0.750461 O\n0.749946 0.250054 0.750461 O\n0.749946 0.749946 0.750461 O\n0.000000 0.256496 0.000000 O\n0.000000 0.743504 0.000000 O\n0.500000 0.248118 0.000000 O\n0.500000 0.751882 0.000000 O\n0.000000 0.250742 0.500000 O\n0.000000 0.749258 0.500000 O\n0.500000 0.249869 0.500000 O\n0.500000 0.750131 0.500000 O\n0.256496 0.000000 0.000000 O\n0.248118 0.500000 0.000000 O\n0.743504 0.000000 0.000000 O\n0.751882 0.500000 0.000000 O\n0.250742 0.000000 0.500000 O\n0.249869 0.500000 0.500000 O\n0.749258 0.000000 0.500000 O\n0.750131 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-Mn-O",
"density": 3.6371164553914954,
"density_atomic": 0.10310320970324095,
"volume": 620.7372222863806,
"volume_molar": 5.84088582434374,
"formula_full": "Mg30 Mn1 Cu1 O32",
"formula_reduced": "Mg30MnCuO32",
"formula_anonymous": "ABC30D32",
"energy": -407.70977383,
"energy_per_atom": -6.37046521609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.05777383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0002589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.191000Z",
"spacegroup": 123
},
{
"id": "mp-818598",
"created_at": "2022-09-04T14:39:30.591819Z",
"structure_string": "Ta2 Ni1 N6 F12\n1.0\n0.000000 6.485726 6.485726\n6.485726 0.000000 6.485726\n6.485726 6.485726 0.000000\nTa Ni N F\n2 1 6 12\ndirect\n0.750000 0.750000 0.750000 Ta\n0.250000 0.250000 0.250000 Ta\n0.500000 0.500000 0.500000 Ni\n0.656313 0.656313 0.343687 N\n0.343687 0.656313 0.343687 N\n0.656313 0.343687 0.343687 N\n0.343687 0.343687 0.656313 N\n0.656313 0.343687 0.656313 N\n0.343687 0.656313 0.656313 N\n0.898396 0.898396 0.601604 F\n0.601604 0.898396 0.601604 F\n0.898396 0.601604 0.601604 F\n0.601604 0.601604 0.898396 F\n0.898396 0.601604 0.898396 F\n0.601604 0.898396 0.898396 F\n0.101604 0.101604 0.398396 F\n0.398396 0.101604 0.398396 F\n0.101604 0.398396 0.398396 F\n0.398396 0.398396 0.101604 F\n0.101604 0.398396 0.101604 F\n0.398396 0.101604 0.101604 F\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ta",
"Ni",
"N",
"F"
],
"chemical_system": "F-N-Ni-Ta",
"density": 2.2295451423183885,
"density_atomic": 0.038486951034446056,
"volume": 545.6394813193924,
"volume_molar": 15.647227431994152,
"formula_full": "Ta2 Ni1 N6 F12",
"formula_reduced": "Ta2Ni(NF2)6",
"formula_anonymous": "AB2C6D12",
"energy": -115.56618728,
"energy_per_atom": -5.503151775238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.48118728,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.466000Z",
"spacegroup": 225
},
{
"id": "mp-765979",
"created_at": "2022-09-04T14:39:30.591404Z",
"structure_string": "Li8 Si6 Ni4 O20\n1.0\n2.732858 4.550727 0.000000\n-2.732858 4.550727 0.000000\n0.000000 2.396580 16.508329\nLi Si Ni O\n8 6 4 20\ndirect\n0.831111 0.677868 0.946591 Li\n0.576367 0.793212 0.769791 Li\n0.677868 0.831111 0.446591 Li\n0.793212 0.576367 0.269791 Li\n0.206788 0.423633 0.730209 Li\n0.322132 0.168889 0.553409 Li\n0.423633 0.206788 0.230209 Li\n0.168889 0.322132 0.053409 Li\n0.661808 0.469565 0.598057 Si\n0.886817 0.113183 0.750000 Si\n0.530435 0.338192 0.901943 Si\n0.469565 0.661808 0.098057 Si\n0.113183 0.886817 0.250000 Si\n0.338192 0.530435 0.401943 Si\n0.193652 0.000697 0.919016 Ni\n0.000697 0.193652 0.419016 Ni\n0.999303 0.806348 0.580984 Ni\n0.806348 0.999303 0.080984 Ni\n0.923389 0.840194 0.707369 O\n0.840194 0.923389 0.207369 O\n0.630208 0.783359 0.565513 O\n0.553063 0.637518 0.889943 O\n0.790813 0.409673 0.688886 O\n0.784002 0.087438 0.954945 O\n0.912562 0.215998 0.545055 O\n0.783359 0.630208 0.065513 O\n0.637518 0.553063 0.389943 O\n0.590327 0.209187 0.811114 O\n0.409673 0.790813 0.188886 O\n0.362482 0.446937 0.610057 O\n0.216641 0.369792 0.934487 O\n0.087438 0.784002 0.454945 O\n0.215998 0.912562 0.045055 O\n0.209187 0.590327 0.311114 O\n0.446937 0.362482 0.110057 O\n0.369792 0.216641 0.434487 O\n0.159806 0.076611 0.792631 O\n0.076611 0.159806 0.292631 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.1495284086425457,
"density_atomic": 0.09254493110561177,
"volume": 410.6113597581548,
"volume_molar": 6.507261595048967,
"formula_full": "Li8 Si6 Ni4 O20",
"formula_reduced": "Li4Si3(NiO5)2",
"formula_anonymous": "A2B3C4D10",
"energy": -267.34527839000003,
"energy_per_atom": -7.035402062894738,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.44127839,
"band_gap": 3.2595,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.838000Z",
"spacegroup": 15
},
{
"id": "mp-6628",
"created_at": "2022-09-04T14:39:30.589962Z",
"structure_string": "Cs1 Cd1 N3 O6\n1.0\n3.938540 -3.959931 0.000000\n3.938540 3.959931 0.000000\n-0.042900 0.000000 5.584918\nCs Cd N O\n1 1 3 6\ndirect\n0.445270 0.445270 0.445270 Cs\n0.980256 0.980256 0.980256 Cd\n0.526752 0.957814 0.932294 N\n0.957814 0.932294 0.526752 N\n0.932294 0.526752 0.957814 N\n0.759190 0.934424 0.421774 O\n0.421774 0.759190 0.934424 O\n0.935759 0.394013 0.141922 O\n0.141922 0.935759 0.394013 O\n0.394013 0.141922 0.935759 O\n0.934424 0.421774 0.759190 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Cs",
"Cd",
"N",
"O"
],
"chemical_system": "Cd-Cs-N-O",
"density": 3.6538908944155546,
"density_atomic": 0.06314267976450125,
"volume": 174.20863417621672,
"volume_molar": 9.537353787422942,
"formula_full": "Cs1 Cd1 N3 O6",
"formula_reduced": "CsCd(NO2)3",
"formula_anonymous": "ABC3D6",
"energy": -67.94473569,
"energy_per_atom": -6.176794153636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.82273569,
"band_gap": 2.4366,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.725000Z",
"spacegroup": 146
},
{
"id": "mp-1038944",
"created_at": "2022-09-04T14:39:30.580386Z",
"structure_string": "Mg6 Cd6\n1.0\n4.952610 0.000000 0.000000\n0.000000 3.382370 0.000000\n0.000000 0.000000 15.918269\nMg Cd\n6 6\ndirect\n0.000000 0.000000 0.666963 Mg\n0.500000 0.000000 0.551858 Mg\n0.500000 0.500000 0.723769 Mg\n0.000000 0.500000 0.166963 Mg\n0.500000 0.500000 0.051858 Mg\n0.500000 -0.000000 0.223769 Mg\n-0.000000 0.500000 0.504518 Cd\n-0.000000 0.500000 0.829898 Cd\n0.500000 0.000000 0.889662 Cd\n0.000000 0.000000 0.004518 Cd\n-0.000000 0.000000 0.329898 Cd\n0.500000 0.500000 0.389662 Cd\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 5.1082084117738535,
"density_atomic": 0.04500182875120542,
"volume": 266.65583006287426,
"volume_molar": 13.38199119261057,
"formula_full": "Mg6 Cd6",
"formula_reduced": "MgCd",
"formula_anonymous": "AB",
"energy": -15.69542899,
"energy_per_atom": -1.3079524158333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.69542899,
"band_gap": 0.7843,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.759000Z",
"spacegroup": 38
},
{
"id": "mp-1196025",
"created_at": "2022-09-04T14:39:30.577287Z",
"structure_string": "Rb12 Sc8 Si16 O40 F20\n1.0\n8.395220 0.000000 0.000000\n0.000000 9.757307 0.000000\n0.000000 0.000000 18.721506\nRb Sc Si O F\n12 8 16 40 20\ndirect\n0.250000 0.005907 0.513984 Rb\n0.250000 0.505907 0.986016 Rb\n0.750000 0.994093 0.486016 Rb\n0.750000 0.494093 0.013984 Rb\n0.250000 0.142403 0.129805 Rb\n0.250000 0.642403 0.370195 Rb\n0.750000 0.857597 0.870195 Rb\n0.750000 0.357597 0.629805 Rb\n0.250000 0.360765 0.624444 Rb\n0.250000 0.860765 0.875556 Rb\n0.750000 0.639235 0.375556 Rb\n0.750000 0.139235 0.124444 Rb\n0.000100 0.310821 0.446382 Sc\n0.499900 0.810821 0.053618 Sc\n0.500100 0.689179 0.553618 Sc\n0.999900 0.189179 0.946382 Sc\n0.999900 0.689179 0.553618 Sc\n0.500100 0.189179 0.946382 Sc\n0.499900 0.310821 0.446382 Sc\n0.000100 0.810821 0.053618 Sc\n0.436868 0.069831 0.321059 Si\n0.063132 0.569831 0.178941 Si\n0.936868 0.930169 0.678941 Si\n0.563132 0.430169 0.821059 Si\n0.563132 0.930169 0.678941 Si\n0.936868 0.430169 0.821059 Si\n0.063132 0.069831 0.321059 Si\n0.436868 0.569831 0.178941 Si\n0.062814 0.162897 0.775056 Si\n0.437186 0.662897 0.724944 Si\n0.562814 0.837103 0.224944 Si\n0.937186 0.337103 0.275056 Si\n0.937186 0.837103 0.224944 Si\n0.562814 0.337103 0.275056 Si\n0.437186 0.162897 0.775056 Si\n0.062814 0.662897 0.724944 Si\n0.250000 0.021035 0.317924 O\n0.250000 0.521035 0.182076 O\n0.750000 0.978965 0.682076 O\n0.750000 0.478965 0.817924 O\n0.250000 0.211903 0.772438 O\n0.250000 0.711903 0.727562 O\n0.750000 0.788097 0.227562 O\n0.750000 0.288097 0.272438 O\n0.010933 0.122472 0.399119 O\n0.489067 0.622472 0.100881 O\n0.510933 0.877528 0.600881 O\n0.989067 0.377528 0.899119 O\n0.989067 0.877528 0.600881 O\n0.510933 0.377528 0.899119 O\n0.489067 0.122472 0.399119 O\n0.010933 0.622472 0.100881 O\n0.015503 0.089056 0.849101 O\n0.484497 0.589055 0.650899 O\n0.515503 0.910945 0.150899 O\n0.984497 0.410944 0.349101 O\n0.984497 0.910945 0.150899 O\n0.515503 0.410944 0.349101 O\n0.484497 0.089056 0.849101 O\n0.015503 0.589055 0.650899 O\n0.038167 0.065419 0.704443 O\n0.461833 0.565419 0.795557 O\n0.538167 0.934581 0.295557 O\n0.961833 0.434581 0.204443 O\n0.961833 0.934581 0.295557 O\n0.538167 0.434581 0.204443 O\n0.461833 0.065419 0.704443 O\n0.038167 0.565419 0.795557 O\n0.038311 0.193200 0.260517 O\n0.461689 0.693200 0.239483 O\n0.538311 0.806800 0.739483 O\n0.961689 0.306800 0.760517 O\n0.961689 0.806800 0.739483 O\n0.538311 0.306800 0.760517 O\n0.461689 0.193200 0.260517 O\n0.038311 0.693200 0.239483 O\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.500000 F\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.500000 F\n0.250000 0.325037 0.450959 F\n0.250000 0.825037 0.049041 F\n0.750000 0.674963 0.549041 F\n0.750000 0.174963 0.950959 F\n0.250000 0.190404 0.957619 F\n0.250000 0.690404 0.542381 F\n0.750000 0.809596 0.042381 F\n0.750000 0.309596 0.457619 F\n0.005344 0.223996 0.544514 F\n0.494656 0.723996 0.955486 F\n0.505344 0.776004 0.455486 F\n0.994656 0.276004 0.044514 F\n0.994656 0.776004 0.455486 F\n0.505344 0.276004 0.044514 F\n0.494656 0.223996 0.544514 F\n0.005344 0.723996 0.955486 F\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Rb",
"Sc",
"Si",
"O",
"F"
],
"chemical_system": "F-O-Rb-Sc-Si",
"density": 3.0909174934249273,
"density_atomic": 0.06259914484795132,
"volume": 1533.5672752906912,
"volume_molar": 9.620164579927305,
"formula_full": "Rb12 Sc8 Si16 O40 F20",
"formula_reduced": "Rb3Sc2Si4(O2F)5",
"formula_anonymous": "A2B3C4D5E10",
"energy": -716.28268467,
"energy_per_atom": -7.4612779653125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -679.56268467,
"band_gap": 5.195399999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1116039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.515000Z",
"spacegroup": 62
},
{
"id": "mp-556640",
"created_at": "2022-09-04T14:39:30.568103Z",
"structure_string": "Cu1 Bi1 W2 O8\n1.0\n5.148354 0.000000 0.000000\n-2.436053 5.616151 0.000000\n-0.186108 -2.270901 5.803438\nCu Bi W O\n1 1 2 8\ndirect\n0.855553 0.898024 0.784611 Cu\n0.363432 0.902013 0.290049 Bi\n0.112519 0.417531 0.625545 W\n0.610032 0.385329 0.952379 W\n0.330352 0.211105 0.625751 O\n0.824457 0.197700 0.809612 O\n0.354757 0.649721 0.515368 O\n0.865241 0.630909 0.211397 O\n0.863183 0.174091 0.363342 O\n0.390209 0.590561 0.954401 O\n0.895054 0.603239 0.764520 O\n0.374009 0.155576 0.067125 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-Cu-O-W",
"density": 7.602068497182316,
"density_atomic": 0.07151361294693645,
"volume": 167.80022020288746,
"volume_molar": 8.420971213506535,
"formula_full": "Cu1 Bi1 W2 O8",
"formula_reduced": "CuBi(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -95.89798856,
"energy_per_atom": -7.991499046666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.52598856,
"band_gap": 1.2814,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.9e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.876000Z",
"spacegroup": 1
},
{
"id": "mp-773684",
"created_at": "2022-09-04T14:39:30.567272Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n4.880272 8.538081 0.000000\n-4.880272 8.538081 0.000000\n0.000000 0.239408 14.021014\nLi V P O\n12 6 16 58\ndirect\n0.759368 0.898151 0.063414 Li\n0.898151 0.759368 0.563414 Li\n0.333955 0.896930 0.556941 Li\n0.333345 0.765301 0.060704 Li\n0.896930 0.333955 0.056941 Li\n0.765301 0.333345 0.560704 Li\n0.347279 0.340101 0.607649 Li\n0.340101 0.347279 0.107649 Li\n0.089775 0.229898 0.436393 Li\n0.229898 0.089775 0.936393 Li\n0.966733 0.981247 0.996228 Li\n0.981247 0.966733 0.496228 Li\n0.435634 0.562849 0.254086 V\n0.562849 0.435634 0.754086 V\n0.999107 0.567949 0.752040 V\n0.997596 0.437921 0.248517 V\n0.567949 0.999107 0.252040 V\n0.437921 0.997596 0.748517 V\n0.770189 0.914949 0.844933 P\n0.914949 0.770189 0.344933 P\n0.312105 0.912334 0.340453 P\n0.662492 0.668565 0.129688 P\n0.668565 0.662492 0.629688 P\n0.309072 0.774016 0.846534 P\n0.218194 0.695618 0.661884 P\n0.912334 0.312105 0.840453 P\n0.087943 0.695304 0.160083 P\n0.774016 0.309072 0.346534 P\n0.695618 0.218194 0.161884 P\n0.333002 0.329362 0.368363 P\n0.329362 0.333002 0.868363 P\n0.695304 0.087943 0.660083 P\n0.093652 0.229132 0.656883 P\n0.229132 0.093652 0.156883 P\n0.803514 0.985542 0.582287 O\n0.745510 0.909564 0.332120 O\n0.985542 0.803514 0.082287 O\n0.909564 0.745510 0.832120 O\n0.612788 0.917959 0.829321 O\n0.667349 0.814599 0.167743 O\n0.468158 0.909544 0.325146 O\n0.236914 0.002248 0.069357 O\n0.331150 0.919259 0.832707 O\n0.814599 0.667349 0.667743 O\n0.917959 0.612788 0.329321 O\n0.514640 0.813148 0.667411 O\n0.657230 0.669156 0.023208 O\n0.669156 0.657230 0.523208 O\n0.513615 0.669534 0.174305 O\n0.909544 0.468158 0.825146 O\n0.813148 0.514640 0.167411 O\n0.334271 0.748067 0.337054 O\n0.194945 0.785426 0.761602 O\n0.204214 0.805304 0.581964 O\n0.225272 0.790523 0.939764 O\n0.467415 0.619449 0.834062 O\n0.669534 0.513615 0.674305 O\n0.257766 0.664457 0.155601 O\n0.619449 0.467415 0.334062 O\n0.919259 0.331150 0.332707 O\n0.017830 0.786019 0.260379 O\n0.981195 0.779605 0.438320 O\n0.002248 0.236914 0.569357 O\n0.079318 0.663135 0.658411 O\n0.373888 0.533435 0.666416 O\n0.748067 0.334271 0.837054 O\n0.330579 0.478254 0.322523 O\n0.533435 0.373888 0.166416 O\n0.805304 0.204214 0.081964 O\n0.790523 0.225272 0.439764 O\n0.785426 0.194945 0.261602 O\n0.664457 0.257766 0.655601 O\n0.187991 0.483300 0.825394 O\n0.098699 0.532058 0.167743 O\n0.478254 0.330579 0.822523 O\n0.331917 0.329990 0.974705 O\n0.329990 0.331917 0.474705 O\n0.483300 0.187991 0.325394 O\n0.107752 0.377357 0.670156 O\n0.185150 0.325262 0.329980 O\n0.663135 0.079318 0.158411 O\n0.786019 0.017830 0.760379 O\n0.779605 0.981195 0.938320 O\n0.532058 0.098699 0.667743 O\n0.325262 0.185150 0.829980 O\n0.377357 0.107752 0.170156 O\n0.083661 0.263115 0.154104 O\n0.000887 0.221550 0.930304 O\n0.011429 0.201991 0.749185 O\n0.263115 0.083661 0.654104 O\n0.221550 0.000887 0.430304 O\n0.201991 0.011429 0.249185 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.575788114829142,
"density_atomic": 0.07873613824479922,
"volume": 1168.4596431941072,
"volume_molar": 7.648509177928576,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.71747597,
"energy_per_atom": -7.562146477934783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.67147597,
"band_gap": 1.4136,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9406169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.923000Z",
"spacegroup": 9
},
{
"id": "mp-759256",
"created_at": "2022-09-04T14:39:30.567261Z",
"structure_string": "Li6 Mn1 V3 P6 O24\n1.0\n8.560088 0.000000 0.000000\n3.971048 7.604547 0.000000\n4.015870 2.450162 7.232498\nLi Mn V P O\n6 1 3 6 24\ndirect\n0.981372 0.009354 0.997725 Li\n0.239168 0.652741 0.860488 Li\n0.528357 0.500434 0.493687 Li\n0.776514 0.341018 0.152412 Li\n0.336214 0.157979 0.773867 Li\n0.157089 0.776369 0.338524 Li\n0.150634 0.152042 0.151932 Mn\n0.858620 0.862208 0.856900 V\n0.642952 0.647728 0.638283 V\n0.354719 0.354359 0.352718 V\n0.944226 0.553850 0.249124 P\n0.556226 0.249859 0.941290 P\n0.250580 0.946001 0.551358 P\n0.745471 0.042845 0.459438 P\n0.457081 0.746271 0.036731 P\n0.042815 0.464486 0.746367 P\n0.876607 0.524022 0.682774 O\n0.669196 0.885928 0.510634 O\n0.952096 0.735900 0.082437 O\n0.483204 0.683645 0.881173 O\n0.756222 0.586889 0.407708 O\n0.951802 0.400759 0.198004 O\n0.745600 0.093005 0.925456 O\n0.574614 0.418361 0.755806 O\n0.407775 0.752499 0.580378 O\n0.804497 0.006951 0.617396 O\n0.903403 0.047956 0.272210 O\n0.626075 0.792476 0.997421 O\n0.399814 0.198252 0.954475 O\n0.100041 0.926200 0.745816 O\n0.192638 0.960393 0.401220 O\n0.591577 0.237604 0.431824 O\n0.433187 0.588643 0.229636 O\n0.270725 0.906626 0.053700 O\n0.027171 0.619245 0.802792 O\n0.233176 0.434804 0.589778 O\n0.512624 0.303156 0.107448 O\n0.045694 0.276881 0.905321 O\n0.308699 0.110280 0.508176 O\n0.111524 0.500982 0.308575 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.889472769348104,
"density_atomic": 0.08496109309619551,
"volume": 470.8037354782005,
"volume_molar": 7.088115913458824,
"formula_full": "Li6 Mn1 V3 P6 O24",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -305.28977199,
"energy_per_atom": -7.632244299750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.03377199,
"band_gap": 1.0054000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.900000Z",
"spacegroup": 1
},
{
"id": "mp-1210835",
"created_at": "2022-09-04T14:39:30.565484Z",
"structure_string": "Li8 Be4 Cl16\n1.0\n5.851098 0.000000 0.000000\n0.000000 7.379544 0.000000\n0.000000 0.000000 12.638337\nLi Be Cl\n8 4 16\ndirect\n0.994917 0.750000 0.731362 Li\n0.005083 0.250000 0.268638 Li\n0.494917 0.250000 0.768638 Li\n0.505083 0.750000 0.231362 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.601038 0.750000 0.909730 Be\n0.398962 0.250000 0.090270 Be\n0.101038 0.250000 0.590270 Be\n0.898962 0.750000 0.409730 Be\n0.258064 0.750000 0.909395 Cl\n0.741936 0.250000 0.090605 Cl\n0.758064 0.250000 0.590605 Cl\n0.241936 0.750000 0.409395 Cl\n0.759869 0.750000 0.560109 Cl\n0.240131 0.250000 0.439891 Cl\n0.259869 0.250000 0.939891 Cl\n0.740131 0.750000 0.060109 Cl\n0.738415 0.527807 0.835841 Cl\n0.261585 0.472193 0.164159 Cl\n0.238415 0.472193 0.664159 Cl\n0.261585 0.027807 0.164159 Cl\n0.761585 0.527807 0.335841 Cl\n0.738415 0.972193 0.835841 Cl\n0.761585 0.972193 0.335841 Cl\n0.238415 0.027807 0.664159 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Be",
"Cl"
],
"chemical_system": "Be-Cl-Li",
"density": 2.0047589386819977,
"density_atomic": 0.05130990387445411,
"volume": 545.703614423267,
"volume_molar": 11.736799926063144,
"formula_full": "Li8 Be4 Cl16",
"formula_reduced": "Li2BeCl4",
"formula_anonymous": "AB2C4",
"energy": -115.80772629999998,
"energy_per_atom": -4.135990225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.9837263,
"band_gap": 6.2915,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.11e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.107000Z",
"spacegroup": 62
},
{
"id": "mp-1220991",
"created_at": "2022-09-04T14:39:30.563011Z",
"structure_string": "Nd12 Si4 Mo16 O56\n1.0\n6.165484 0.000000 0.000000\n0.000000 10.689555 0.000000\n0.000000 0.000000 18.066688\nNd Si Mo O\n12 4 16 56\ndirect\n0.260704 0.126002 0.665951 Nd\n0.260704 0.373998 0.165951 Nd\n0.760704 0.873998 0.334049 Nd\n0.760704 0.626002 0.834049 Nd\n0.740061 0.523599 0.338220 Nd\n0.740061 0.976401 0.838220 Nd\n0.240061 0.476401 0.661780 Nd\n0.240061 0.023599 0.161780 Nd\n0.757856 0.297693 0.527683 Nd\n0.757856 0.202307 0.027683 Nd\n0.257856 0.702307 0.472317 Nd\n0.257856 0.797693 0.972317 Nd\n0.755536 0.599265 0.553000 Si\n0.755536 0.900735 0.053000 Si\n0.255536 0.400735 0.447000 Si\n0.255536 0.099265 0.947000 Si\n0.991893 0.818635 0.656258 Mo\n0.503043 0.682880 0.154208 Mo\n0.491893 0.181365 0.343742 Mo\n0.003043 0.317120 0.845792 Mo\n0.003043 0.182880 0.345792 Mo\n0.491893 0.318635 0.843742 Mo\n0.503043 0.817120 0.654208 Mo\n0.991893 0.681365 0.156258 Mo\n0.251143 0.861518 0.798672 Mo\n0.251143 0.638482 0.298672 Mo\n0.751143 0.138482 0.201328 Mo\n0.751143 0.361518 0.701328 Mo\n0.247014 0.006795 0.494051 Mo\n0.747014 0.993205 0.505949 Mo\n0.747014 0.506795 0.005949 Mo\n0.247014 0.493205 0.994051 Mo\n0.996688 0.889662 0.456123 O\n0.497378 0.614374 0.959578 O\n0.496688 0.110338 0.543877 O\n0.997378 0.385626 0.040422 O\n0.997378 0.114374 0.540422 O\n0.496688 0.389662 0.043877 O\n0.497378 0.885626 0.459578 O\n0.996688 0.610338 0.956123 O\n0.978844 0.684025 0.569479 O\n0.525470 0.826584 0.070681 O\n0.478844 0.315975 0.430521 O\n0.025470 0.173416 0.929319 O\n0.025470 0.326584 0.429319 O\n0.478844 0.184025 0.930521 O\n0.525470 0.673416 0.570681 O\n0.978844 0.815975 0.069479 O\n0.280825 0.981190 0.889966 O\n0.280825 0.518810 0.389966 O\n0.780825 0.018810 0.110034 O\n0.780825 0.481190 0.610034 O\n0.239091 0.908660 0.596115 O\n0.239091 0.591340 0.096115 O\n0.739091 0.091340 0.403885 O\n0.739091 0.408660 0.903885 O\n0.762627 0.732281 0.714057 O\n0.762627 0.767719 0.214057 O\n0.262627 0.267719 0.285943 O\n0.262627 0.232281 0.785943 O\n0.753093 0.914624 0.603730 O\n0.753093 0.585376 0.103730 O\n0.253093 0.085376 0.396270 O\n0.253093 0.414624 0.896270 O\n0.022721 0.961811 0.734434 O\n0.471927 0.534984 0.237081 O\n0.522721 0.038189 0.265566 O\n0.971927 0.465016 0.762919 O\n0.971927 0.034984 0.262919 O\n0.522721 0.461811 0.765566 O\n0.471927 0.965016 0.737081 O\n0.022721 0.538189 0.234434 O\n0.750683 0.536520 0.470929 O\n0.750683 0.963480 0.970929 O\n0.250683 0.463480 0.529071 O\n0.250683 0.036520 0.029071 O\n0.993541 0.802031 0.855345 O\n0.506722 0.710156 0.350603 O\n0.493541 0.197969 0.144655 O\n0.006722 0.289844 0.649397 O\n0.006722 0.210156 0.149397 O\n0.493541 0.302031 0.644655 O\n0.506722 0.789844 0.850603 O\n0.993541 0.697969 0.355345 O\n0.241939 0.721952 0.711056 O\n0.241939 0.778048 0.211056 O\n0.741939 0.278048 0.288944 O\n0.741939 0.221952 0.788944 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Nd",
"Si",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O-Si",
"density": 5.960791290600113,
"density_atomic": 0.07390559645175693,
"volume": 1190.708203775115,
"volume_molar": 8.148423190023303,
"formula_full": "Nd12 Si4 Mo16 O56",
"formula_reduced": "Nd3Si(Mo2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -771.6521931699999,
"energy_per_atom": -8.768774922386363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -681.94819317,
"band_gap": 1.3427999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0002392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.426000Z",
"spacegroup": 33
}
]
}