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=volume&page=12149",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=12147",
"results": [
{
"id": "mp-14865",
"created_at": "2022-09-04T14:46:27.881165Z",
"structure_string": "Sr32 Al48 W8 O128\n1.0\n-9.556493 -9.556493 9.488089\n-9.556493 9.556493 -9.488089\n9.556493 -9.556493 -9.488089\nSr Al W O\n32 48 8 128\ndirect\n0.505809 0.752905 0.502905 Sr\n0.750000 0.497095 0.002905 Sr\n0.005809 0.002905 0.252905 Sr\n0.250000 0.747095 0.752905 Sr\n0.494191 0.247095 0.497095 Sr\n0.250000 0.502905 0.997095 Sr\n0.994191 0.997095 0.747095 Sr\n0.750000 0.252905 0.247095 Sr\n0.009331 0.504665 0.254665 Sr\n0.750000 0.745335 0.754665 Sr\n0.509331 0.754665 0.004665 Sr\n0.250000 0.995335 0.504665 Sr\n0.990669 0.495335 0.745335 Sr\n0.250000 0.254665 0.245335 Sr\n0.490669 0.245335 0.995335 Sr\n0.750000 0.004665 0.495335 Sr\n0.244937 0.738099 0.240433 Sr\n0.502334 0.495497 0.740433 Sr\n0.744937 0.740433 0.238099 Sr\n0.497666 0.993162 0.738099 Sr\n0.755063 0.261901 0.759567 Sr\n0.497666 0.504503 0.259567 Sr\n0.255063 0.259567 0.761901 Sr\n0.502334 0.006838 0.261901 Sr\n0.997666 0.238099 0.493162 Sr\n0.255063 0.995497 0.993162 Sr\n0.002334 0.240433 0.995497 Sr\n0.755063 0.493162 0.495497 Sr\n0.002334 0.761901 0.506838 Sr\n0.744937 0.004503 0.006838 Sr\n0.997666 0.759567 0.004503 Sr\n0.244937 0.506838 0.504503 Sr\n0.878708 0.507723 0.879130 Al\n0.371406 0.500421 0.379130 Al\n0.378708 0.379130 0.007723 Al\n0.628594 0.129015 0.507723 Al\n0.121292 0.492277 0.120870 Al\n0.628594 0.499579 0.620870 Al\n0.621292 0.620870 0.992277 Al\n0.371406 0.870985 0.492277 Al\n0.128594 0.007723 0.629015 Al\n0.621292 0.000421 0.129015 Al\n0.871406 0.879130 0.000421 Al\n0.121292 0.629015 0.500421 Al\n0.871406 0.992277 0.370985 Al\n0.378708 0.999579 0.870985 Al\n0.128594 0.120870 0.999579 Al\n0.878708 0.370985 0.499579 Al\n0.879071 0.375209 0.002350 Al\n0.627141 0.623278 0.502350 Al\n0.379071 0.502350 0.875209 Al\n0.372859 0.996137 0.375209 Al\n0.120929 0.624791 0.997650 Al\n0.372859 0.376722 0.497650 Al\n0.620929 0.497650 0.124791 Al\n0.627141 0.003863 0.624791 Al\n0.872859 0.875209 0.496137 Al\n0.620929 0.123278 0.996137 Al\n0.127141 0.002350 0.123278 Al\n0.120929 0.496137 0.623278 Al\n0.127141 0.124791 0.503863 Al\n0.379071 0.876722 0.003863 Al\n0.872859 0.997650 0.876722 Al\n0.879071 0.503863 0.376722 Al\n0.256667 0.628333 0.378333 Al\n0.750000 0.621667 0.878333 Al\n0.756667 0.878333 0.128333 Al\n0.250000 0.871667 0.628333 Al\n0.743333 0.371667 0.621667 Al\n0.250000 0.378333 0.121667 Al\n0.243333 0.121667 0.871667 Al\n0.750000 0.128333 0.371667 Al\n0.750000 0.875000 0.625000 Al\n0.750000 0.375000 0.125000 Al\n0.250000 0.125000 0.375000 Al\n0.250000 0.625000 0.875000 Al\n0.750000 0.125000 0.875000 Al\n0.750000 0.625000 0.375000 Al\n0.250000 0.375000 0.625000 Al\n0.250000 0.875000 0.125000 Al\n0.501710 0.751710 0.250000 W\n0.498290 0.248290 0.750000 W\n0.001710 0.750000 0.251710 W\n0.501710 0.750000 0.751710 W\n0.998290 0.250000 0.748290 W\n0.498290 0.250000 0.248290 W\n0.001710 0.251710 0.250000 W\n0.998290 0.748290 0.750000 W\n0.999963 0.589066 0.913755 O\n0.324689 0.413792 0.413755 O\n0.499963 0.413755 0.089066 O\n0.675311 0.089103 0.589066 O\n0.000037 0.410934 0.086245 O\n0.675311 0.586208 0.586245 O\n0.500037 0.586245 0.910934 O\n0.324689 0.910897 0.410934 O\n0.175311 0.089066 0.589103 O\n0.500037 0.913792 0.089103 O\n0.824689 0.913755 0.913792 O\n0.000037 0.589103 0.413792 O\n0.824689 0.910934 0.410897 O\n0.499963 0.086208 0.910897 O\n0.175311 0.086245 0.086208 O\n0.999963 0.410897 0.586208 O\n0.858106 0.428957 0.928320 O\n0.499363 0.570214 0.428320 O\n0.358106 0.428320 0.928957 O\n0.500637 0.070851 0.428957 O\n0.141894 0.571043 0.071680 O\n0.500637 0.429786 0.571680 O\n0.641894 0.571680 0.071043 O\n0.499363 0.929149 0.571043 O\n0.000637 0.928957 0.570851 O\n0.641894 0.070214 0.070851 O\n0.999363 0.928320 0.070214 O\n0.141894 0.570851 0.570214 O\n0.999363 0.071043 0.429149 O\n0.358106 0.929786 0.929149 O\n0.000637 0.071680 0.929786 O\n0.858106 0.429149 0.429786 O\n0.837573 0.588508 0.927485 O\n0.338978 0.589913 0.427485 O\n0.337573 0.427485 0.088508 O\n0.661022 0.250935 0.588508 O\n0.162427 0.411492 0.072515 O\n0.661022 0.410087 0.572515 O\n0.662427 0.572515 0.911492 O\n0.338978 0.749065 0.411492 O\n0.161022 0.088508 0.750935 O\n0.662427 0.089913 0.250935 O\n0.838978 0.927485 0.089913 O\n0.162427 0.750935 0.589913 O\n0.838978 0.911492 0.249065 O\n0.337573 0.910087 0.749065 O\n0.161022 0.072515 0.910087 O\n0.837573 0.249065 0.410087 O\n0.829686 0.409497 0.079023 O\n0.669526 0.749337 0.579023 O\n0.329686 0.579023 0.909497 O\n0.330474 0.079811 0.409497 O\n0.170314 0.590503 0.920977 O\n0.330474 0.250663 0.420977 O\n0.670314 0.420977 0.090503 O\n0.669526 0.920189 0.590503 O\n0.830474 0.909497 0.579811 O\n0.670314 0.249337 0.079811 O\n0.169526 0.079023 0.249337 O\n0.170314 0.579811 0.749337 O\n0.169526 0.090503 0.420189 O\n0.329686 0.750663 0.920189 O\n0.830474 0.920977 0.750663 O\n0.829686 0.420189 0.250663 O\n0.170429 0.750346 0.083143 O\n0.332797 0.412714 0.583143 O\n0.670429 0.583143 0.250346 O\n0.667203 0.079917 0.750346 O\n0.829571 0.249654 0.916857 O\n0.667203 0.587286 0.416857 O\n0.329571 0.416857 0.749654 O\n0.332797 0.920083 0.249654 O\n0.167203 0.250346 0.579917 O\n0.329571 0.912714 0.079917 O\n0.832797 0.083143 0.912714 O\n0.829571 0.579917 0.412714 O\n0.832797 0.749654 0.420083 O\n0.670429 0.087286 0.920083 O\n0.167203 0.916857 0.087286 O\n0.170429 0.420083 0.587286 O\n0.178750 0.568912 0.249927 O\n0.681015 0.571177 0.749927 O\n0.678750 0.749927 0.068912 O\n0.318985 0.890162 0.568912 O\n0.821250 0.431088 0.750073 O\n0.318985 0.428823 0.250073 O\n0.321250 0.250073 0.931088 O\n0.681015 0.109838 0.431088 O\n0.818985 0.068912 0.390162 O\n0.321250 0.071177 0.890162 O\n0.181015 0.249927 0.071177 O\n0.821250 0.390162 0.571177 O\n0.181015 0.931088 0.609838 O\n0.678750 0.928823 0.109838 O\n0.818985 0.750073 0.928823 O\n0.178750 0.609838 0.428823 O\n0.558119 0.885362 0.328294 O\n0.442932 0.270175 0.828294 O\n0.058119 0.828294 0.385362 O\n0.557068 0.827243 0.885362 O\n0.441881 0.114638 0.671706 O\n0.557068 0.729825 0.171706 O\n0.941881 0.171706 0.614638 O\n0.442932 0.172757 0.114638 O\n0.057068 0.385362 0.327243 O\n0.941881 0.770175 0.827243 O\n0.942932 0.328294 0.770175 O\n0.441881 0.327243 0.270175 O\n0.942932 0.614638 0.672757 O\n0.058119 0.229825 0.172757 O\n0.057068 0.671706 0.229825 O\n0.558119 0.672757 0.729825 O\n0.368791 0.695783 0.172232 O\n0.476450 0.303442 0.672232 O\n0.868791 0.672232 0.195783 O\n0.523550 0.826992 0.695783 O\n0.631209 0.304217 0.827768 O\n0.523550 0.696558 0.327768 O\n0.131209 0.327768 0.804217 O\n0.476450 0.173008 0.304217 O\n0.023550 0.195783 0.326992 O\n0.131209 0.803442 0.826992 O\n0.976450 0.172232 0.803442 O\n0.631209 0.326992 0.303442 O\n0.976450 0.804217 0.673008 O\n0.868791 0.196558 0.173008 O\n0.023550 0.827768 0.196558 O\n0.368791 0.673008 0.696558 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Sr",
"Al",
"W",
"O"
],
"chemical_system": "Al-O-Sr-W",
"density": 3.649482289351125,
"density_atomic": 0.06231863296283307,
"volume": 3466.0580588926387,
"volume_molar": 9.663467367122147,
"formula_full": "Sr32 Al48 W8 O128",
"formula_reduced": "Sr4Al6WO16",
"formula_anonymous": "AB4C6D16",
"energy": -1685.55706301,
"energy_per_atom": -7.803504921342593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1562.11706301,
"band_gap": 3.6824,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.410000Z",
"spacegroup": 142
},
{
"id": "mp-1197646",
"created_at": "2022-09-04T14:45:37.371763Z",
"structure_string": "Ba24 Te40 Br8 O100\n1.0\n11.674292 0.000000 0.000000\n0.000000 15.780302 9.410757\n-0.000000 -15.780302 9.410757\nBa Te Br O\n24 40 8 100\ndirect\n0.500000 0.518366 0.518366 Ba\n-0.000000 0.018366 0.018366 Ba\n0.500000 0.009617 0.009617 Ba\n-0.000000 0.509617 0.509617 Ba\n0.744688 0.732195 0.226031 Ba\n0.255312 0.226031 0.732195 Ba\n0.755312 0.232195 0.726031 Ba\n0.244688 0.726031 0.232195 Ba\n0.759912 0.473648 0.686889 Ba\n0.240088 0.686889 0.473648 Ba\n0.740088 0.973648 0.186889 Ba\n0.259912 0.186889 0.973648 Ba\n0.751281 0.183587 0.962756 Ba\n0.248719 0.962756 0.183587 Ba\n0.748719 0.683587 0.462756 Ba\n0.251281 0.462756 0.683587 Ba\n0.500819 0.779735 0.057835 Ba\n0.499181 0.057835 0.779735 Ba\n0.999181 0.279735 0.557835 Ba\n0.000819 0.557835 0.279735 Ba\n0.995967 0.776288 0.063152 Ba\n0.004033 0.063152 0.776288 Ba\n0.504033 0.276288 0.563152 Ba\n0.495967 0.563152 0.276288 Ba\n0.511198 0.300075 0.128390 Te\n0.488802 0.128390 0.300075 Te\n0.988802 0.800075 0.628390 Te\n0.011198 0.628390 0.800075 Te\n0.995842 0.288229 0.128004 Te\n0.004158 0.128004 0.288229 Te\n0.504158 0.788229 0.628004 Te\n0.495842 0.628004 0.788229 Te\n0.732711 0.626673 0.936568 Te\n0.267289 0.936568 0.626673 Te\n0.767289 0.126673 0.436568 Te\n0.232711 0.436568 0.126673 Te\n0.743953 0.460091 0.124021 Te\n0.256047 0.124021 0.460091 Te\n0.756047 0.960091 0.624021 Te\n0.243953 0.624021 0.960091 Te\n0.505561 0.285479 0.901624 Te\n0.494439 0.901624 0.285479 Te\n0.994439 0.785479 0.401624 Te\n0.005561 0.401624 0.785479 Te\n0.997296 0.290996 0.903814 Te\n0.002704 0.903814 0.290996 Te\n0.502704 0.790996 0.403814 Te\n0.497296 0.403814 0.790996 Te\n0.757433 0.849188 0.961753 Te\n0.242567 0.961753 0.849188 Te\n0.742567 0.349188 0.461753 Te\n0.257433 0.461753 0.349188 Te\n0.748890 0.459008 0.343709 Te\n0.251110 0.343709 0.459008 Te\n0.751110 0.959008 0.843709 Te\n0.248890 0.843709 0.959008 Te\n0.753218 0.196039 0.183808 Te\n0.246782 0.183808 0.196039 Te\n0.746782 0.696039 0.683808 Te\n0.253218 0.683808 0.696039 Te\n0.999094 0.563950 0.071212 Te\n0.000906 0.071212 0.563950 Te\n0.500906 0.063950 0.571212 Te\n0.499094 0.571212 0.063950 Te\n0.752164 0.419544 0.920236 Br\n0.247836 0.920236 0.419544 Br\n0.747836 0.919544 0.420236 Br\n0.252164 0.420236 0.919544 Br\n0.500000 0.828490 0.828490 Br\n-0.000000 0.328490 0.328490 Br\n-0.000000 0.831631 0.831631 Br\n0.500000 0.331631 0.331631 Br\n0.621247 0.369843 0.716703 O\n0.378753 0.716703 0.369843 O\n0.878753 0.869843 0.216703 O\n0.121247 0.216703 0.869843 O\n0.881724 0.361521 0.711346 O\n0.118276 0.711346 0.361521 O\n0.618276 0.861521 0.211346 O\n0.381724 0.211346 0.861521 O\n0.622633 0.206397 0.853382 O\n0.377367 0.853382 0.206397 O\n0.877367 0.706397 0.353382 O\n0.122633 0.353382 0.706397 O\n0.880259 0.211781 0.855129 O\n0.119741 0.855129 0.211781 O\n0.619741 0.711781 0.355129 O\n0.380259 0.355129 0.711781 O\n0.631452 0.889575 0.034605 O\n0.368548 0.034605 0.889575 O\n0.868548 0.389575 0.534605 O\n0.131452 0.534605 0.389575 O\n0.873632 0.895458 0.041915 O\n0.126368 0.041915 0.895458 O\n0.626368 0.395458 0.541915 O\n0.373632 0.541915 0.395458 O\n0.630181 0.537472 0.384726 O\n0.369819 0.384726 0.537472 O\n0.869819 0.037472 0.884726 O\n0.130181 0.884726 0.037472 O\n0.870818 0.534613 0.391812 O\n0.129182 0.391812 0.534613 O\n0.629182 0.034613 0.891812 O\n0.370818 0.891812 0.034613 O\n0.504265 0.299259 0.800037 O\n0.495735 0.800037 0.299259 O\n0.995735 0.799259 0.300037 O\n0.004265 0.300037 0.799259 O\n0.741355 0.451912 0.450632 O\n0.258645 0.450632 0.451912 O\n0.758645 0.951912 0.950632 O\n0.241355 0.950632 0.951912 O\n0.518636 0.239175 0.011141 O\n0.481364 0.011141 0.239175 O\n0.981364 0.739175 0.511141 O\n0.018636 0.511141 0.739175 O\n0.963404 0.258860 0.017058 O\n0.036596 0.017058 0.258860 O\n0.536596 0.758860 0.517058 O\n0.463404 0.517058 0.758860 O\n0.767928 0.739717 0.003451 O\n0.232072 0.003451 0.739717 O\n0.732072 0.239717 0.503451 O\n0.267928 0.503451 0.239717 O\n0.777653 0.491062 0.236539 O\n0.222347 0.236539 0.491062 O\n0.722347 0.991062 0.736539 O\n0.277653 0.736539 0.991062 O\n0.620723 0.607569 0.716220 O\n0.379277 0.716220 0.607569 O\n0.879277 0.107569 0.216220 O\n0.120723 0.216220 0.107569 O\n0.836271 0.600772 0.634113 O\n0.163728 0.634113 0.600772 O\n0.663729 0.100772 0.134113 O\n0.336272 0.134113 0.100772 O\n0.671466 0.258801 0.133230 O\n0.328534 0.133230 0.258801 O\n0.828534 0.758801 0.633230 O\n0.171466 0.633230 0.758801 O\n0.870512 0.176223 0.102732 O\n0.129488 0.102732 0.176223 O\n0.629488 0.676223 0.602732 O\n0.370512 0.602732 0.676223 O\n0.594283 0.663092 0.091099 O\n0.405717 0.091099 0.663092 O\n0.905717 0.163092 0.591099 O\n0.094283 0.591099 0.163092 O\n0.908210 0.657561 0.099853 O\n0.091790 0.099853 0.657561 O\n0.591790 0.157561 0.599853 O\n0.408210 0.599853 0.157561 O\n0.646370 0.549992 0.145927 O\n0.353630 0.145927 0.549992 O\n0.853630 0.049992 0.645927 O\n0.146370 0.645927 0.049992 O\n0.889425 0.516592 0.125031 O\n0.110575 0.125031 0.516592 O\n0.610575 0.016592 0.625031 O\n0.389425 0.625031 0.016592 O\n0.824624 0.598894 0.842328 O\n0.175376 0.842328 0.598894 O\n0.675376 0.098894 0.342328 O\n0.324624 0.342328 0.098894 O\n0.589537 0.650288 0.894806 O\n0.410463 0.894806 0.650288 O\n0.910463 0.150288 0.394806 O\n0.089537 0.394806 0.150288 O\n0.565718 0.405288 0.151956 O\n0.434282 0.151956 0.405288 O\n0.934282 0.905288 0.651957 O\n0.065718 0.651957 0.905288 O\n",
"nsites": 172,
"nelements": 4,
"elements": [
"Ba",
"Te",
"Br",
"O"
],
"chemical_system": "Ba-Br-O-Te",
"density": 5.095071765243394,
"density_atomic": 0.0496052941950532,
"volume": 3467.371835830225,
"volume_molar": 12.140117013156527,
"formula_full": "Ba24 Te40 Br8 O100",
"formula_reduced": "Ba6Te10Br2O25",
"formula_anonymous": "A2B6C10D25",
"energy": -1042.39589355,
"energy_per_atom": -6.060441241569768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -969.42389355,
"band_gap": 3.0219000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043311,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.923000Z",
"spacegroup": 41
},
{
"id": "mp-29363",
"created_at": "2022-09-04T14:48:17.559829Z",
"structure_string": "Rb48 Ga16 P32\n1.0\n9.247146 0.000000 0.000000\n0.000000 14.925561 0.000000\n0.000000 0.000000 25.127016\nRb Ga P\n48 16 32\ndirect\n0.213745 0.682120 0.329942 Rb\n0.713745 0.817880 0.670058 Rb\n0.786255 0.182120 0.170058 Rb\n0.286255 0.317880 0.829942 Rb\n0.786255 0.317880 0.670058 Rb\n0.286255 0.182120 0.329942 Rb\n0.213745 0.817880 0.829942 Rb\n0.713745 0.682120 0.170058 Rb\n0.781292 0.678948 0.428359 Rb\n0.281292 0.821052 0.571641 Rb\n0.218708 0.178948 0.071641 Rb\n0.718708 0.321052 0.928359 Rb\n0.218708 0.321052 0.571641 Rb\n0.718708 0.178948 0.428359 Rb\n0.781292 0.821052 0.928359 Rb\n0.281292 0.678948 0.071641 Rb\n0.890560 0.540285 0.290791 Rb\n0.390560 0.959715 0.709209 Rb\n0.109440 0.040285 0.209209 Rb\n0.609440 0.459715 0.790791 Rb\n0.109440 0.459715 0.709209 Rb\n0.609440 0.040285 0.290791 Rb\n0.890560 0.959715 0.790791 Rb\n0.390560 0.540285 0.209209 Rb\n0.359164 0.594511 0.472776 Rb\n0.859164 0.905489 0.527224 Rb\n0.640836 0.094511 0.027224 Rb\n0.140836 0.405489 0.972776 Rb\n0.640836 0.405489 0.527224 Rb\n0.140836 0.094511 0.472776 Rb\n0.359164 0.905489 0.972776 Rb\n0.859164 0.594511 0.027224 Rb\n0.859426 0.829721 0.275882 Rb\n0.359426 0.670279 0.724118 Rb\n0.140574 0.329721 0.224118 Rb\n0.640574 0.170279 0.775882 Rb\n0.140574 0.170279 0.724118 Rb\n0.640574 0.329721 0.275882 Rb\n0.859426 0.670279 0.775882 Rb\n0.359426 0.829721 0.224118 Rb\n0.459945 0.853003 0.413869 Rb\n0.959945 0.646997 0.586131 Rb\n0.540055 0.353003 0.086131 Rb\n0.040055 0.146997 0.913869 Rb\n0.540055 0.146997 0.586131 Rb\n0.040055 0.353003 0.413869 Rb\n0.459945 0.646997 0.913869 Rb\n0.959945 0.853003 0.086131 Rb\n0.528525 0.545123 0.341128 Ga\n0.028525 0.954877 0.658872 Ga\n0.471475 0.045123 0.158872 Ga\n0.971475 0.454877 0.841128 Ga\n0.471475 0.454877 0.658872 Ga\n0.971475 0.045123 0.341128 Ga\n0.528525 0.954877 0.841128 Ga\n0.028525 0.545123 0.158872 Ga\n0.049172 0.876833 0.401481 Ga\n0.549172 0.623167 0.598519 Ga\n0.950828 0.376833 0.098519 Ga\n0.450828 0.123167 0.901481 Ga\n0.950828 0.123167 0.598519 Ga\n0.450828 0.376833 0.401481 Ga\n0.049172 0.623167 0.901481 Ga\n0.549172 0.876833 0.098519 Ga\n0.185658 0.954064 0.334500 P\n0.685658 0.545936 0.665500 P\n0.814342 0.454064 0.165500 P\n0.314342 0.045936 0.834500 P\n0.814342 0.045936 0.665500 P\n0.314342 0.454064 0.334500 P\n0.185658 0.545936 0.834500 P\n0.685658 0.954064 0.165500 P\n0.078562 0.681033 0.195683 P\n0.578562 0.818967 0.804317 P\n0.921438 0.181033 0.304317 P\n0.421438 0.318967 0.695683 P\n0.921438 0.318967 0.804317 P\n0.421438 0.181033 0.195683 P\n0.078562 0.818967 0.695683 P\n0.578562 0.681033 0.304317 P\n0.675934 0.455790 0.396616 P\n0.175934 0.044210 0.603384 P\n0.324066 0.955790 0.103384 P\n0.824066 0.544210 0.896616 P\n0.324066 0.544210 0.603384 P\n0.824066 0.955790 0.396616 P\n0.675934 0.044210 0.896616 P\n0.175934 0.455790 0.103384 P\n0.118993 0.764341 0.455557 P\n0.618993 0.735659 0.544443 P\n0.881007 0.264341 0.044443 P\n0.381007 0.235659 0.955557 P\n0.881007 0.235659 0.544443 P\n0.381007 0.264341 0.455557 P\n0.118993 0.735659 0.955557 P\n0.618993 0.764341 0.044443 P\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Rb",
"Ga",
"P"
],
"chemical_system": "Ga-P-Rb",
"density": 2.973063926688732,
"density_atomic": 0.027681647779846986,
"volume": 3468.001643669879,
"volume_molar": 21.75499380634518,
"formula_full": "Rb48 Ga16 P32",
"formula_reduced": "Rb3GaP2",
"formula_anonymous": "AB2C3",
"energy": -307.15534656,
"energy_per_atom": -3.19953486,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.15534656,
"band_gap": 0.8513999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0685617,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:58.562000Z",
"spacegroup": 61
},
{
"id": "mp-1212265",
"created_at": "2022-09-04T14:45:20.331370Z",
"structure_string": "K16 Zr12 Te68\n1.0\n-9.406927 0.000000 4.458467\n0.082571 0.000000 -11.950101\n0.000000 -30.958075 0.000000\nK Zr Te\n16 12 68\ndirect\n0.728267 0.978148 0.430607 K\n0.271733 0.021852 0.569393 K\n0.271733 0.521852 0.930607 K\n0.728267 0.478148 0.069393 K\n0.196756 0.935472 0.720925 K\n0.803244 0.064528 0.279075 K\n0.803244 0.564528 0.220925 K\n0.196756 0.435472 0.779075 K\n0.766918 0.961443 0.981023 K\n0.233082 0.038557 0.018977 K\n0.233082 0.538557 0.481023 K\n0.766918 0.461443 0.518977 K\n0.742873 0.965984 0.795575 K\n0.257127 0.034016 0.204425 K\n0.257127 0.534016 0.295575 K\n0.742873 0.465984 0.704425 K\n0.618131 0.824346 0.618401 Zr\n0.381869 0.175654 0.381599 Zr\n0.381869 0.675654 0.118401 Zr\n0.618131 0.324346 0.881599 Zr\n0.948319 0.664137 0.882975 Zr\n0.051681 0.335863 0.117025 Zr\n0.051681 0.835863 0.382975 Zr\n0.948319 0.164137 0.617025 Zr\n0.285955 0.993526 0.880908 Zr\n0.714045 0.006474 0.119092 Zr\n0.714045 0.506474 0.380908 Zr\n0.285955 0.493526 0.619092 Zr\n0.299137 0.740404 0.599215 Te\n0.700863 0.259596 0.400785 Te\n0.700863 0.759596 0.099215 Te\n0.299137 0.240404 0.900785 Te\n0.499655 0.839923 0.528538 Te\n0.500345 0.160077 0.471462 Te\n0.500345 0.660077 0.028538 Te\n0.499655 0.339923 0.971462 Te\n0.896415 0.706024 0.792196 Te\n0.103585 0.293976 0.207804 Te\n0.103585 0.793976 0.292196 Te\n0.896415 0.206024 0.707804 Te\n0.873293 0.910841 0.176693 Te\n0.126707 0.089159 0.823307 Te\n0.126707 0.589159 0.676693 Te\n0.873293 0.410841 0.323307 Te\n0.976130 0.925460 0.893214 Te\n0.023870 0.074540 0.106786 Te\n0.023870 0.574540 0.393214 Te\n0.976130 0.425460 0.606786 Te\n0.876771 0.951254 0.676470 Te\n0.123229 0.048746 0.323530 Te\n0.123229 0.548746 0.176470 Te\n0.876771 0.451254 0.823530 Te\n0.493270 0.846315 0.705896 Te\n0.506730 0.153685 0.294104 Te\n0.506730 0.653685 0.205896 Te\n0.493270 0.346315 0.794104 Te\n0.883310 0.949606 0.559613 Te\n0.116690 0.050394 0.440387 Te\n0.116690 0.550394 0.059613 Te\n0.883310 0.449606 0.940387 Te\n0.513695 0.620484 0.684199 Te\n0.486305 0.379516 0.315801 Te\n0.486305 0.879516 0.184199 Te\n0.513695 0.120484 0.815801 Te\n0.629645 0.585627 0.887484 Te\n0.370355 0.414373 0.112516 Te\n0.370355 0.914373 0.387484 Te\n0.629645 0.085627 0.612516 Te\n0.811847 0.731832 0.321200 Te\n0.188153 0.268168 0.678800 Te\n0.188153 0.768168 0.821200 Te\n0.811847 0.231832 0.178800 Te\n0.877242 0.759467 0.616976 Te\n0.122758 0.240533 0.383024 Te\n0.122758 0.740533 0.116976 Te\n0.877242 0.259467 0.883024 Te\n0.485223 0.877947 0.894246 Te\n0.514777 0.122053 0.105754 Te\n0.514777 0.622053 0.394246 Te\n0.485223 0.377947 0.605754 Te\n0.522965 0.605705 0.556187 Te\n0.477035 0.394295 0.443813 Te\n0.477035 0.894295 0.056187 Te\n0.522965 0.105705 0.943813 Te\n0.907385 0.715902 0.975245 Te\n0.092615 0.284098 0.024755 Te\n0.092615 0.784098 0.475245 Te\n0.907385 0.215902 0.524755 Te\n0.560926 0.635080 0.803947 Te\n0.439074 0.364920 0.196053 Te\n0.439074 0.864920 0.303947 Te\n0.560926 0.135080 0.696053 Te\n0.801312 0.716053 0.445426 Te\n0.198688 0.283947 0.554574 Te\n0.198688 0.783947 0.945426 Te\n0.801312 0.216053 0.054574 Te\n",
"nsites": 96,
"nelements": 3,
"elements": [
"K",
"Zr",
"Te"
],
"chemical_system": "K-Te-Zr",
"density": 4.977267408706694,
"density_atomic": 0.027675949291284755,
"volume": 3468.7157065369643,
"volume_molar": 21.759473167904638,
"formula_full": "K16 Zr12 Te68",
"formula_reduced": "K4Zr3Te17",
"formula_anonymous": "A3B4C17",
"energy": -428.01572031,
"energy_per_atom": -4.4584970865625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.31972031,
"band_gap": 0.8564000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.556000Z",
"spacegroup": 14
},
{
"id": "mp-1205042",
"created_at": "2022-09-04T14:43:00.434850Z",
"structure_string": "K4 Al4 S8 O56\n1.0\n15.138070 0.000000 0.000000\n0.000000 15.138070 0.000000\n0.000000 0.000000 15.138070\nK Al S O\n4 4 8 56\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.324715 0.675285 0.175285 S\n0.675285 0.175285 0.324715 S\n0.175285 0.324715 0.675285 S\n0.824715 0.824715 0.824715 S\n0.675285 0.324715 0.824715 S\n0.324715 0.824715 0.675285 S\n0.824715 0.675285 0.324715 S\n0.175285 0.175285 0.175285 S\n0.267734 0.732266 0.232266 O\n0.732266 0.232266 0.267734 O\n0.232266 0.267734 0.732266 O\n0.767734 0.767734 0.767734 O\n0.732266 0.267734 0.767734 O\n0.267734 0.767734 0.732266 O\n0.767734 0.732266 0.267734 O\n0.232266 0.232266 0.232266 O\n0.118277 0.813847 0.314051 O\n0.881723 0.313847 0.185949 O\n0.381723 0.186153 0.814051 O\n0.618277 0.686153 0.685949 O\n0.314051 0.118277 0.813847 O\n0.185949 0.881723 0.313847 O\n0.814051 0.381723 0.186153 O\n0.685949 0.618277 0.686153 O\n0.813847 0.314051 0.118277 O\n0.313847 0.185949 0.881723 O\n0.186153 0.814051 0.381723 O\n0.686153 0.685949 0.618277 O\n0.881723 0.186153 0.685949 O\n0.118277 0.686153 0.814051 O\n0.618277 0.813847 0.185949 O\n0.381723 0.313847 0.314051 O\n0.685949 0.881723 0.186153 O\n0.814051 0.118277 0.686153 O\n0.185949 0.618277 0.813847 O\n0.314051 0.381723 0.313847 O\n0.186153 0.685949 0.881723 O\n0.686153 0.814051 0.118277 O\n0.813847 0.185949 0.618277 O\n0.313847 0.314051 0.381723 O\n0.116103 0.975576 0.476180 O\n0.883897 0.475576 0.023820 O\n0.383897 0.024424 0.976180 O\n0.616103 0.524424 0.523820 O\n0.476180 0.116103 0.975576 O\n0.023820 0.883897 0.475576 O\n0.976180 0.383897 0.024424 O\n0.523820 0.616103 0.524424 O\n0.975576 0.476180 0.116103 O\n0.475576 0.023820 0.883897 O\n0.024424 0.976180 0.383897 O\n0.524424 0.523820 0.616103 O\n0.883897 0.024424 0.523820 O\n0.116103 0.524424 0.976180 O\n0.616103 0.975576 0.023820 O\n0.383897 0.475576 0.476180 O\n0.523820 0.883897 0.024424 O\n0.976180 0.116103 0.524424 O\n0.023820 0.616103 0.975576 O\n0.476180 0.383897 0.475576 O\n0.024424 0.523820 0.883897 O\n0.524424 0.976180 0.116103 O\n0.975576 0.023820 0.616103 O\n0.475576 0.476180 0.383897 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"Al",
"S",
"O"
],
"chemical_system": "Al-K-O-S",
"density": 0.6781845350887824,
"density_atomic": 0.020754915475230777,
"volume": 3469.0577316937697,
"volume_molar": 29.01549161781416,
"formula_full": "K4 Al4 S8 O56",
"formula_reduced": "KAl(SO7)2",
"formula_anonymous": "ABC2D14",
"energy": -300.70640191,
"energy_per_atom": -4.176477804305556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.70640191,
"band_gap": 0.0751000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0767263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.733000Z",
"spacegroup": 205
},
{
"id": "mp-6120",
"created_at": "2022-09-04T14:42:57.250458Z",
"structure_string": "Sr32 Al48 Mo8 O128\n1.0\n-9.554388 -9.554388 9.501870\n-9.554388 9.554388 -9.501870\n9.554388 -9.554388 -9.501870\nSr Al Mo O\n32 48 8 128\ndirect\n0.505942 0.752971 0.502971 Sr\n0.750000 0.497029 0.002971 Sr\n0.005942 0.002971 0.252971 Sr\n0.250000 0.747029 0.752971 Sr\n0.494058 0.247029 0.497029 Sr\n0.250000 0.502971 0.997029 Sr\n0.994058 0.997029 0.747029 Sr\n0.750000 0.252971 0.247029 Sr\n0.008948 0.504474 0.254474 Sr\n0.750000 0.745526 0.754474 Sr\n0.508948 0.754474 0.004474 Sr\n0.250000 0.995526 0.504474 Sr\n0.991052 0.495526 0.745526 Sr\n0.250000 0.254474 0.245526 Sr\n0.491052 0.245526 0.995526 Sr\n0.750000 0.004474 0.495526 Sr\n0.243348 0.739071 0.241073 Sr\n0.502002 0.497725 0.741073 Sr\n0.743348 0.741073 0.239071 Sr\n0.497998 0.995723 0.739071 Sr\n0.756652 0.260929 0.758927 Sr\n0.497998 0.502275 0.258927 Sr\n0.256652 0.258927 0.760929 Sr\n0.502002 0.004277 0.260929 Sr\n0.997998 0.239071 0.495723 Sr\n0.256652 0.997725 0.995723 Sr\n0.002002 0.241073 0.997725 Sr\n0.756652 0.495723 0.497725 Sr\n0.002002 0.760929 0.504277 Sr\n0.743348 0.002275 0.004277 Sr\n0.997998 0.758927 0.002275 Sr\n0.243348 0.504277 0.502275 Sr\n0.877778 0.506595 0.878709 Al\n0.372114 0.500931 0.378709 Al\n0.377778 0.378709 0.006595 Al\n0.627886 0.128817 0.506595 Al\n0.122222 0.493405 0.121291 Al\n0.627886 0.499069 0.621291 Al\n0.622222 0.621291 0.993405 Al\n0.372114 0.871183 0.493405 Al\n0.127886 0.006595 0.628817 Al\n0.622222 0.000931 0.128817 Al\n0.872114 0.878709 0.000931 Al\n0.122222 0.628817 0.500931 Al\n0.872114 0.993405 0.371183 Al\n0.377778 0.999069 0.871183 Al\n0.127886 0.121291 0.999069 Al\n0.877778 0.371183 0.499069 Al\n0.879142 0.375473 0.002990 Al\n0.627517 0.623848 0.502990 Al\n0.379142 0.502990 0.875473 Al\n0.372483 0.996331 0.375473 Al\n0.120858 0.624527 0.997010 Al\n0.372483 0.376152 0.497010 Al\n0.620858 0.497010 0.124527 Al\n0.627517 0.003669 0.624527 Al\n0.872483 0.875473 0.496331 Al\n0.620858 0.123848 0.996331 Al\n0.127517 0.002990 0.123848 Al\n0.120858 0.496331 0.623848 Al\n0.127517 0.124527 0.503669 Al\n0.379142 0.876152 0.003669 Al\n0.872483 0.997010 0.876152 Al\n0.879142 0.503669 0.376152 Al\n0.257542 0.628771 0.378771 Al\n0.750000 0.621229 0.878771 Al\n0.757542 0.878771 0.128771 Al\n0.250000 0.871229 0.628771 Al\n0.742458 0.371229 0.621229 Al\n0.250000 0.378771 0.121229 Al\n0.242458 0.121229 0.871229 Al\n0.750000 0.128771 0.371229 Al\n0.750000 0.875000 0.625000 Al\n0.750000 0.375000 0.125000 Al\n0.250000 0.125000 0.375000 Al\n0.250000 0.625000 0.875000 Al\n0.750000 0.125000 0.875000 Al\n0.750000 0.625000 0.375000 Al\n0.250000 0.375000 0.625000 Al\n0.250000 0.875000 0.125000 Al\n0.500958 0.750958 0.250000 Mo\n0.499042 0.249042 0.750000 Mo\n0.000958 0.750000 0.250958 Mo\n0.500958 0.750000 0.750958 Mo\n0.999042 0.250000 0.749042 Mo\n0.499042 0.250000 0.249042 Mo\n0.000958 0.250958 0.250000 Mo\n0.999042 0.749042 0.750000 Mo\n0.999253 0.587117 0.912934 O\n0.325817 0.413682 0.412934 O\n0.499253 0.412934 0.087117 O\n0.674183 0.087864 0.587117 O\n0.000747 0.412883 0.087066 O\n0.674183 0.586318 0.587066 O\n0.500747 0.587066 0.912883 O\n0.325817 0.912136 0.412883 O\n0.174183 0.087117 0.587864 O\n0.500747 0.913682 0.087864 O\n0.825817 0.912934 0.913682 O\n0.000747 0.587864 0.413682 O\n0.825817 0.912883 0.412136 O\n0.499253 0.086318 0.912136 O\n0.174183 0.087066 0.086318 O\n0.999253 0.412136 0.586318 O\n0.856971 0.427533 0.927238 O\n0.499705 0.570267 0.427238 O\n0.356971 0.427238 0.927533 O\n0.500295 0.070562 0.427533 O\n0.143029 0.572467 0.072762 O\n0.500295 0.429733 0.572762 O\n0.643029 0.572762 0.072467 O\n0.499705 0.929438 0.572467 O\n0.000295 0.927533 0.570562 O\n0.643029 0.070267 0.070562 O\n0.999705 0.927238 0.070267 O\n0.143029 0.570562 0.570267 O\n0.999705 0.072467 0.429438 O\n0.356971 0.929733 0.929438 O\n0.000295 0.072762 0.929733 O\n0.856971 0.429438 0.429733 O\n0.837162 0.587360 0.926949 O\n0.339588 0.589786 0.426949 O\n0.337162 0.426949 0.087360 O\n0.660412 0.250198 0.587360 O\n0.162838 0.412640 0.073051 O\n0.660412 0.410214 0.573051 O\n0.662838 0.573051 0.912640 O\n0.339588 0.749802 0.412640 O\n0.160412 0.087360 0.750198 O\n0.662838 0.089786 0.250198 O\n0.839588 0.926949 0.089786 O\n0.162838 0.750198 0.589786 O\n0.839588 0.912640 0.249802 O\n0.337162 0.910214 0.749802 O\n0.160412 0.073051 0.910214 O\n0.837162 0.249802 0.410214 O\n0.830875 0.410586 0.080479 O\n0.669893 0.749604 0.580479 O\n0.330875 0.580479 0.910586 O\n0.330107 0.079711 0.410586 O\n0.169125 0.589414 0.919521 O\n0.330107 0.250396 0.419521 O\n0.669125 0.419521 0.089414 O\n0.669893 0.920289 0.589414 O\n0.830107 0.910586 0.579711 O\n0.669125 0.249604 0.079711 O\n0.169893 0.080479 0.249604 O\n0.169125 0.579711 0.749604 O\n0.169893 0.089414 0.420289 O\n0.330875 0.750396 0.920289 O\n0.830107 0.919521 0.750396 O\n0.830875 0.420289 0.250396 O\n0.169775 0.749990 0.081225 O\n0.331236 0.411450 0.581225 O\n0.669775 0.581225 0.249990 O\n0.668764 0.080215 0.749990 O\n0.830225 0.250010 0.918775 O\n0.668764 0.588550 0.418775 O\n0.330225 0.418775 0.750010 O\n0.331236 0.919785 0.250010 O\n0.168764 0.249990 0.580215 O\n0.330225 0.911450 0.080215 O\n0.831236 0.081225 0.911450 O\n0.830225 0.580215 0.411450 O\n0.831236 0.750010 0.419785 O\n0.669775 0.088550 0.919785 O\n0.168764 0.918775 0.088550 O\n0.169775 0.419785 0.588550 O\n0.179912 0.570264 0.250280 O\n0.680017 0.570368 0.750280 O\n0.679912 0.750280 0.070264 O\n0.319983 0.890352 0.570264 O\n0.820088 0.429736 0.749720 O\n0.319983 0.429632 0.249720 O\n0.320088 0.249720 0.929736 O\n0.680017 0.109648 0.429736 O\n0.819983 0.070264 0.390352 O\n0.320088 0.070368 0.890352 O\n0.180017 0.250280 0.070368 O\n0.820088 0.390352 0.570368 O\n0.180017 0.929736 0.609648 O\n0.679912 0.929632 0.109648 O\n0.819983 0.749720 0.929632 O\n0.179912 0.609648 0.429632 O\n0.555091 0.883053 0.325927 O\n0.442874 0.270836 0.825927 O\n0.055091 0.825927 0.383053 O\n0.557126 0.827962 0.883053 O\n0.444909 0.116947 0.674073 O\n0.557126 0.729164 0.174073 O\n0.944909 0.174073 0.616947 O\n0.442874 0.172038 0.116947 O\n0.057126 0.383053 0.327962 O\n0.944909 0.770836 0.827962 O\n0.942874 0.325927 0.770836 O\n0.444909 0.327962 0.270836 O\n0.942874 0.616947 0.672038 O\n0.055091 0.229164 0.172038 O\n0.057126 0.674073 0.229164 O\n0.555091 0.672038 0.729164 O\n0.369063 0.693838 0.171416 O\n0.477578 0.302353 0.671416 O\n0.869063 0.671416 0.193838 O\n0.522422 0.824774 0.693838 O\n0.630937 0.306162 0.828584 O\n0.522422 0.697647 0.328584 O\n0.130937 0.328584 0.806162 O\n0.477578 0.175226 0.306162 O\n0.022422 0.193838 0.324774 O\n0.130937 0.802353 0.824774 O\n0.977578 0.171416 0.802353 O\n0.630937 0.324774 0.302353 O\n0.977578 0.806162 0.675226 O\n0.869063 0.197647 0.175226 O\n0.022422 0.828584 0.197647 O\n0.369063 0.675226 0.697647 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Mo-O-Sr",
"density": 3.309242467764618,
"density_atomic": 0.06225567235702281,
"volume": 3469.56336382148,
"volume_molar": 9.673240255866688,
"formula_full": "Sr32 Al48 Mo8 O128",
"formula_reduced": "Sr4Al6MoO16",
"formula_anonymous": "AB4C6D16",
"energy": -1665.5713508299998,
"energy_per_atom": -7.710978476064814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1552.01935083,
"band_gap": 3.5625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.100000Z",
"spacegroup": 142
},
{
"id": "mp-1185299",
"created_at": "2022-09-04T14:46:12.747250Z",
"structure_string": "Eu1 Mg149\n1.0\n13.849849 -7.996218 -0.000000\n0.000000 15.992434 0.000000\n0.000000 0.000000 15.667741\nEu Mg\n1 149\ndirect\n0.000000 0.000000 -0.000000 Eu\n0.600174 0.200350 -0.000000 Mg\n0.401406 0.200703 -0.000000 Mg\n0.799297 0.200703 -0.000000 Mg\n0.204922 0.208205 -0.000000 Mg\n0.003283 0.208206 -0.000000 Mg\n0.600174 0.399825 -0.000000 Mg\n0.799650 0.399825 -0.000000 Mg\n0.000305 0.401403 -0.000000 Mg\n0.401098 0.401403 -0.000000 Mg\n0.201920 0.403840 -0.000000 Mg\n0.799297 0.598594 -0.000000 Mg\n0.000305 0.598903 -0.000000 Mg\n0.598598 0.598903 -0.000000 Mg\n0.200799 0.600400 -0.000000 Mg\n0.399600 0.600400 -0.000000 Mg\n0.791795 0.795078 -0.000000 Mg\n0.003283 0.795078 -0.000000 Mg\n0.201920 0.798080 -0.000000 Mg\n0.596160 0.798080 -0.000000 Mg\n0.399600 0.799200 -0.000000 Mg\n0.204922 0.996716 -0.000000 Mg\n0.791795 0.996717 -0.000000 Mg\n0.598598 0.999695 -0.000000 Mg\n0.401098 0.999695 -0.000000 Mg\n0.868545 0.131455 0.164524 Mg\n0.262909 0.131455 0.164524 Mg\n0.868545 0.737091 0.164524 Mg\n0.666666 0.333333 0.166207 Mg\n0.465511 0.132900 0.166558 Mg\n0.667389 0.132901 0.166558 Mg\n0.465511 0.332611 0.166558 Mg\n0.867100 0.332611 0.166558 Mg\n0.667389 0.534489 0.166558 Mg\n0.867100 0.534489 0.166558 Mg\n0.267151 0.534302 0.167360 Mg\n0.267151 0.732848 0.167360 Mg\n0.465697 0.732848 0.167360 Mg\n0.466645 0.533355 0.167448 Mg\n0.066711 0.533355 0.167448 Mg\n0.466645 0.933288 0.167448 Mg\n0.268176 0.336138 0.167975 Mg\n0.067962 0.336138 0.167975 Mg\n0.067962 0.731824 0.167975 Mg\n0.663862 0.731824 0.167975 Mg\n0.268176 0.932038 0.167975 Mg\n0.663862 0.932038 0.167975 Mg\n0.068994 0.137990 0.172148 Mg\n0.862009 0.931005 0.172148 Mg\n0.068994 0.931005 0.172148 Mg\n0.800103 0.199896 0.332744 Mg\n0.399792 0.199897 0.332744 Mg\n0.800103 0.600208 0.332744 Mg\n0.600061 0.200122 0.332950 Mg\n0.600061 0.399938 0.332950 Mg\n0.799878 0.399939 0.332950 Mg\n0.199953 0.599976 0.333746 Mg\n0.400024 0.599976 0.333746 Mg\n0.400024 0.800048 0.333746 Mg\n0.400607 0.000188 0.333863 Mg\n0.599581 0.000189 0.333863 Mg\n0.400607 0.400419 0.333863 Mg\n0.999812 0.400419 0.333863 Mg\n0.599581 0.599393 0.333863 Mg\n0.999812 0.599393 0.333863 Mg\n0.200222 0.400444 0.334091 Mg\n0.200222 0.799777 0.334091 Mg\n0.599555 0.799778 0.334091 Mg\n0.000000 0.000000 0.334276 Mg\n0.201143 0.000247 0.334373 Mg\n0.799104 0.000248 0.334373 Mg\n0.201143 0.200896 0.334373 Mg\n0.999753 0.200896 0.334373 Mg\n0.999753 0.798856 0.334373 Mg\n0.799104 0.798857 0.334373 Mg\n0.866388 0.133612 0.500000 Mg\n0.267224 0.133612 0.500000 Mg\n0.066788 0.133577 0.500000 Mg\n0.667043 0.134067 0.500000 Mg\n0.467024 0.134067 0.500000 Mg\n0.865933 0.332957 0.500000 Mg\n0.467024 0.332957 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.066965 0.333856 0.500000 Mg\n0.266891 0.333856 0.500000 Mg\n0.667043 0.532976 0.500000 Mg\n0.865933 0.532976 0.500000 Mg\n0.466742 0.533257 0.500000 Mg\n0.066516 0.533258 0.500000 Mg\n0.266846 0.533692 0.500000 Mg\n0.866388 0.732776 0.500000 Mg\n0.066965 0.733109 0.500000 Mg\n0.666144 0.733109 0.500000 Mg\n0.466308 0.733155 0.500000 Mg\n0.266846 0.733155 0.500000 Mg\n0.266891 0.933035 0.500000 Mg\n0.666144 0.933035 0.500000 Mg\n0.066788 0.933211 0.500000 Mg\n0.866423 0.933212 0.500000 Mg\n0.466742 0.933484 0.500000 Mg\n0.201143 0.000247 0.665627 Mg\n0.799104 0.000248 0.665627 Mg\n0.201143 0.200896 0.665627 Mg\n0.999753 0.200896 0.665627 Mg\n0.999753 0.798856 0.665627 Mg\n0.799104 0.798857 0.665627 Mg\n0.000000 0.000000 0.665724 Mg\n0.200222 0.400444 0.665910 Mg\n0.200222 0.799777 0.665910 Mg\n0.599555 0.799778 0.665910 Mg\n0.400607 0.000188 0.666138 Mg\n0.599581 0.000189 0.666138 Mg\n0.400607 0.400419 0.666138 Mg\n0.999812 0.400419 0.666138 Mg\n0.599581 0.599393 0.666138 Mg\n0.999812 0.599393 0.666138 Mg\n0.199953 0.599976 0.666254 Mg\n0.400024 0.599976 0.666254 Mg\n0.400024 0.800048 0.666254 Mg\n0.600061 0.200122 0.667050 Mg\n0.600061 0.399938 0.667050 Mg\n0.799878 0.399939 0.667050 Mg\n0.800103 0.199896 0.667256 Mg\n0.399792 0.199897 0.667256 Mg\n0.800103 0.600208 0.667256 Mg\n0.068994 0.137990 0.827852 Mg\n0.862009 0.931005 0.827852 Mg\n0.068994 0.931005 0.827852 Mg\n0.268176 0.336138 0.832025 Mg\n0.067962 0.336138 0.832025 Mg\n0.067962 0.731824 0.832025 Mg\n0.663862 0.731824 0.832025 Mg\n0.268176 0.932038 0.832025 Mg\n0.663862 0.932038 0.832025 Mg\n0.466645 0.533355 0.832553 Mg\n0.066711 0.533355 0.832553 Mg\n0.466645 0.933288 0.832553 Mg\n0.267151 0.534302 0.832640 Mg\n0.267151 0.732848 0.832640 Mg\n0.465697 0.732848 0.832640 Mg\n0.465511 0.132900 0.833442 Mg\n0.667389 0.132901 0.833442 Mg\n0.465511 0.332611 0.833442 Mg\n0.867100 0.332611 0.833442 Mg\n0.667389 0.534489 0.833442 Mg\n0.867100 0.534489 0.833442 Mg\n0.666666 0.333333 0.833793 Mg\n0.868545 0.131455 0.835476 Mg\n0.262909 0.131455 0.835476 Mg\n0.868545 0.737091 0.835476 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Eu",
"Mg"
],
"chemical_system": "Eu-Mg",
"density": 1.8055810545404094,
"density_atomic": 0.04322403137768481,
"volume": 3470.2917617591825,
"volume_molar": 13.932390311721456,
"formula_full": "Eu1 Mg149",
"formula_reduced": "EuMg149",
"formula_anonymous": "AB149",
"energy": -252.39397747,
"energy_per_atom": -1.6826265164666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.39397747,
"band_gap": 0.0184999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.3128777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.185000Z",
"spacegroup": 187
},
{
"id": "mp-1100787",
"created_at": "2022-09-04T14:42:07.721628Z",
"structure_string": "Yb1 Mg149\n1.0\n13.855483 -7.999470 0.000000\n-0.000000 15.998940 -0.000000\n-0.000000 0.000000 15.664086\nYb Mg\n1 149\ndirect\n-0.000000 -0.000000 0.000000 Yb\n0.600181 0.200362 0.000000 Mg\n0.401023 0.200511 0.000000 Mg\n0.799489 0.200512 0.000000 Mg\n0.002517 0.206376 0.000000 Mg\n0.203859 0.206376 0.000000 Mg\n0.600181 0.399818 0.000000 Mg\n0.799638 0.399818 0.000000 Mg\n0.000307 0.401238 0.000000 Mg\n0.400931 0.401238 0.000000 Mg\n0.201622 0.403242 0.000000 Mg\n0.799489 0.598977 0.000000 Mg\n0.000307 0.599068 0.000000 Mg\n0.598761 0.599068 0.000000 Mg\n0.399658 0.600341 0.000000 Mg\n0.200684 0.600341 0.000000 Mg\n0.002517 0.796141 0.000000 Mg\n0.793624 0.796141 0.000000 Mg\n0.596759 0.798379 0.000000 Mg\n0.201622 0.798379 0.000000 Mg\n0.399658 0.799316 0.000000 Mg\n0.203859 0.997484 0.000000 Mg\n0.793624 0.997484 0.000000 Mg\n0.400931 0.999693 0.000000 Mg\n0.598761 0.999693 0.000000 Mg\n0.263931 0.131965 0.165036 Mg\n0.868035 0.131965 0.165036 Mg\n0.868035 0.736069 0.165036 Mg\n0.666667 0.333333 0.166201 Mg\n0.465778 0.133033 0.166543 Mg\n0.667254 0.133033 0.166543 Mg\n0.866967 0.332746 0.166543 Mg\n0.465778 0.332746 0.166543 Mg\n0.667254 0.534222 0.166543 Mg\n0.866967 0.534222 0.166543 Mg\n0.466625 0.533374 0.167390 Mg\n0.066750 0.533375 0.167390 Mg\n0.466625 0.933250 0.167390 Mg\n0.267039 0.534080 0.167315 Mg\n0.267039 0.732960 0.167315 Mg\n0.465920 0.732960 0.167315 Mg\n0.267670 0.335455 0.167717 Mg\n0.067786 0.335456 0.167717 Mg\n0.067786 0.732330 0.167717 Mg\n0.664545 0.732330 0.167717 Mg\n0.267670 0.932214 0.167717 Mg\n0.664545 0.932214 0.167717 Mg\n0.068375 0.136751 0.170796 Mg\n0.863250 0.931625 0.170796 Mg\n0.068375 0.931625 0.170796 Mg\n0.800074 0.199926 0.332800 Mg\n0.399852 0.199926 0.332800 Mg\n0.800074 0.600147 0.332800 Mg\n0.600057 0.200114 0.332970 Mg\n0.799885 0.399943 0.332970 Mg\n0.600057 0.399943 0.332970 Mg\n0.599657 0.000228 0.333822 Mg\n0.400571 0.000228 0.333822 Mg\n0.400571 0.400343 0.333822 Mg\n0.999773 0.400343 0.333822 Mg\n0.599657 0.599429 0.333822 Mg\n0.999773 0.599430 0.333822 Mg\n0.400082 0.599918 0.333767 Mg\n0.199838 0.599918 0.333767 Mg\n0.400082 0.800162 0.333767 Mg\n0.200187 0.400375 0.333979 Mg\n0.599626 0.799813 0.333979 Mg\n0.200187 0.799813 0.333979 Mg\n0.799266 0.000170 0.334072 Mg\n0.200904 0.000170 0.334072 Mg\n0.200904 0.200734 0.334072 Mg\n0.999830 0.200734 0.334072 Mg\n0.799266 0.799096 0.334072 Mg\n0.999830 0.799096 0.334072 Mg\n-0.000000 -0.000000 0.334142 Mg\n0.066761 0.133523 0.500000 Mg\n0.267223 0.133611 0.500000 Mg\n0.866388 0.133612 0.500000 Mg\n0.667023 0.133975 0.500000 Mg\n0.466953 0.133975 0.500000 Mg\n0.466953 0.332977 0.500000 Mg\n0.866025 0.332977 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066961 0.333765 0.500000 Mg\n0.266805 0.333766 0.500000 Mg\n0.866025 0.533047 0.500000 Mg\n0.667023 0.533047 0.500000 Mg\n0.466757 0.533243 0.500000 Mg\n0.066487 0.533243 0.500000 Mg\n0.266818 0.533638 0.500000 Mg\n0.866388 0.732777 0.500000 Mg\n0.066961 0.733195 0.500000 Mg\n0.666235 0.733196 0.500000 Mg\n0.466362 0.733181 0.500000 Mg\n0.266818 0.733182 0.500000 Mg\n0.266805 0.933039 0.500000 Mg\n0.666235 0.933040 0.500000 Mg\n0.066761 0.933239 0.500000 Mg\n0.866477 0.933239 0.500000 Mg\n0.466757 0.933513 0.500000 Mg\n-0.000000 -0.000000 0.665858 Mg\n0.799266 0.000170 0.665928 Mg\n0.200904 0.000170 0.665928 Mg\n0.200904 0.200734 0.665928 Mg\n0.999830 0.200734 0.665928 Mg\n0.799266 0.799096 0.665928 Mg\n0.999830 0.799096 0.665928 Mg\n0.200187 0.400375 0.666021 Mg\n0.599626 0.799813 0.666021 Mg\n0.200187 0.799813 0.666021 Mg\n0.400082 0.599918 0.666233 Mg\n0.199838 0.599918 0.666233 Mg\n0.400082 0.800162 0.666233 Mg\n0.599657 0.000228 0.666178 Mg\n0.400571 0.000228 0.666178 Mg\n0.400571 0.400343 0.666178 Mg\n0.999773 0.400343 0.666178 Mg\n0.599657 0.599429 0.666178 Mg\n0.999773 0.599430 0.666178 Mg\n0.600057 0.200114 0.667030 Mg\n0.799885 0.399943 0.667030 Mg\n0.600057 0.399943 0.667030 Mg\n0.800074 0.199926 0.667200 Mg\n0.399852 0.199926 0.667200 Mg\n0.800074 0.600147 0.667200 Mg\n0.068375 0.136751 0.829205 Mg\n0.863250 0.931625 0.829205 Mg\n0.068375 0.931625 0.829205 Mg\n0.267670 0.335455 0.832282 Mg\n0.067786 0.335456 0.832282 Mg\n0.067786 0.732330 0.832282 Mg\n0.664545 0.732330 0.832282 Mg\n0.267670 0.932214 0.832282 Mg\n0.664545 0.932214 0.832282 Mg\n0.267039 0.534080 0.832685 Mg\n0.267039 0.732960 0.832685 Mg\n0.465920 0.732960 0.832685 Mg\n0.466625 0.533374 0.832609 Mg\n0.066750 0.533375 0.832609 Mg\n0.466625 0.933250 0.832609 Mg\n0.465778 0.133033 0.833457 Mg\n0.667254 0.133033 0.833457 Mg\n0.866967 0.332746 0.833457 Mg\n0.465778 0.332746 0.833457 Mg\n0.667254 0.534222 0.833457 Mg\n0.866967 0.534222 0.833457 Mg\n0.666667 0.333333 0.833799 Mg\n0.263931 0.131965 0.834964 Mg\n0.868035 0.131965 0.834964 Mg\n0.868035 0.736069 0.834964 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Yb",
"Mg"
],
"chemical_system": "Mg-Yb",
"density": 1.8146129230426518,
"density_atomic": 0.0431989629076976,
"volume": 3472.305581050687,
"volume_molar": 13.940475313880553,
"formula_full": "Yb1 Mg149",
"formula_reduced": "YbMg149",
"formula_anonymous": "AB149",
"energy": -243.87621506,
"energy_per_atom": -1.6258414337333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.87621506,
"band_gap": 0.4866999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0152204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.836000Z",
"spacegroup": 187
},
{
"id": "mp-1185595",
"created_at": "2022-09-04T14:41:07.614787Z",
"structure_string": "Lu1 Mg149\n1.0\n13.864598 -8.004733 0.000000\n-0.000000 16.009465 -0.000000\n0.000000 0.000000 15.644167\nLu Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Lu\n0.599948 0.199896 0.000000 Mg\n0.400950 0.200475 0.000000 Mg\n0.799525 0.200475 0.000000 Mg\n0.201261 0.203626 0.000000 Mg\n0.002364 0.203626 0.000000 Mg\n0.000129 0.399973 0.000000 Mg\n0.399845 0.399973 0.000000 Mg\n0.800104 0.400052 0.000000 Mg\n0.599948 0.400052 0.000000 Mg\n0.201283 0.402566 0.000000 Mg\n0.799525 0.599050 0.000000 Mg\n0.200343 0.600172 0.000000 Mg\n0.399828 0.600172 0.000000 Mg\n0.000129 0.600156 0.000000 Mg\n0.600027 0.600156 0.000000 Mg\n0.201283 0.798717 0.000000 Mg\n0.597434 0.798717 0.000000 Mg\n0.002364 0.798738 0.000000 Mg\n0.796374 0.798738 0.000000 Mg\n0.399828 0.799657 0.000000 Mg\n0.201261 0.997635 0.000000 Mg\n0.796374 0.997636 0.000000 Mg\n0.600027 0.999871 0.000000 Mg\n0.399845 0.999872 0.000000 Mg\n0.867846 0.132154 0.165014 Mg\n0.264309 0.132154 0.165014 Mg\n0.867846 0.735692 0.165014 Mg\n0.666667 0.333333 0.166191 Mg\n0.667216 0.132950 0.166510 Mg\n0.465734 0.132950 0.166510 Mg\n0.465734 0.332784 0.166510 Mg\n0.867050 0.332784 0.166510 Mg\n0.667216 0.534266 0.166510 Mg\n0.867050 0.534266 0.166510 Mg\n0.066660 0.533330 0.167132 Mg\n0.466670 0.533331 0.167132 Mg\n0.466670 0.933339 0.167132 Mg\n0.267054 0.534109 0.167295 Mg\n0.465891 0.732946 0.167295 Mg\n0.267054 0.732946 0.167295 Mg\n0.067771 0.335213 0.167486 Mg\n0.267442 0.335213 0.167486 Mg\n0.067771 0.732558 0.167486 Mg\n0.664787 0.732558 0.167486 Mg\n0.664787 0.932229 0.167486 Mg\n0.267442 0.932229 0.167486 Mg\n0.067536 0.135073 0.168676 Mg\n0.864927 0.932464 0.168676 Mg\n0.067536 0.932464 0.168676 Mg\n0.600011 0.200023 0.332857 Mg\n0.600011 0.399989 0.332857 Mg\n0.799977 0.399989 0.332857 Mg\n0.800108 0.199892 0.332922 Mg\n0.399785 0.199892 0.332922 Mg\n0.800108 0.600215 0.332922 Mg\n0.000011 0.200362 0.333330 Mg\n0.200351 0.200362 0.333330 Mg\n0.000011 0.799649 0.333330 Mg\n0.799638 0.799649 0.333330 Mg\n0.200351 0.999989 0.333330 Mg\n0.799638 0.999989 0.333330 Mg\n0.599837 0.000179 0.333649 Mg\n0.400341 0.000179 0.333649 Mg\n0.999821 0.400162 0.333649 Mg\n0.400341 0.400163 0.333649 Mg\n0.999821 0.599659 0.333649 Mg\n0.599837 0.599659 0.333649 Mg\n0.199881 0.599940 0.333708 Mg\n0.400060 0.599941 0.333708 Mg\n0.400060 0.800119 0.333708 Mg\n0.200210 0.400420 0.334035 Mg\n0.200210 0.799790 0.334035 Mg\n0.599580 0.799790 0.334035 Mg\n0.000000 0.000000 0.334573 Mg\n0.866528 0.133472 0.500000 Mg\n0.266943 0.133472 0.500000 Mg\n0.066774 0.133548 0.500000 Mg\n0.467005 0.134032 0.500000 Mg\n0.667027 0.134032 0.500000 Mg\n0.467005 0.332973 0.500000 Mg\n0.865968 0.332973 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266771 0.333493 0.500000 Mg\n0.066722 0.333493 0.500000 Mg\n0.667027 0.532995 0.500000 Mg\n0.865968 0.532995 0.500000 Mg\n0.066193 0.533096 0.500000 Mg\n0.466904 0.533096 0.500000 Mg\n0.266729 0.533457 0.500000 Mg\n0.866528 0.733057 0.500000 Mg\n0.666507 0.733228 0.500000 Mg\n0.066722 0.733229 0.500000 Mg\n0.466543 0.733271 0.500000 Mg\n0.266729 0.733271 0.500000 Mg\n0.866451 0.933226 0.500000 Mg\n0.066774 0.933226 0.500000 Mg\n0.266771 0.933278 0.500000 Mg\n0.666507 0.933278 0.500000 Mg\n0.466904 0.933808 0.500000 Mg\n0.000000 0.000000 0.665426 Mg\n0.200210 0.400420 0.665965 Mg\n0.200210 0.799790 0.665965 Mg\n0.599580 0.799790 0.665965 Mg\n0.199881 0.599940 0.666293 Mg\n0.400060 0.599941 0.666293 Mg\n0.400060 0.800119 0.666293 Mg\n0.599837 0.000179 0.666352 Mg\n0.400341 0.000179 0.666352 Mg\n0.999821 0.400162 0.666352 Mg\n0.400341 0.400163 0.666352 Mg\n0.999821 0.599659 0.666352 Mg\n0.599837 0.599659 0.666352 Mg\n0.000011 0.200362 0.666671 Mg\n0.200351 0.200362 0.666671 Mg\n0.000011 0.799649 0.666671 Mg\n0.799638 0.799649 0.666671 Mg\n0.200351 0.999989 0.666671 Mg\n0.799638 0.999989 0.666671 Mg\n0.800108 0.199892 0.667078 Mg\n0.399785 0.199892 0.667078 Mg\n0.800108 0.600215 0.667078 Mg\n0.600011 0.200023 0.667142 Mg\n0.600011 0.399989 0.667142 Mg\n0.799977 0.399989 0.667142 Mg\n0.067536 0.135073 0.831324 Mg\n0.864927 0.932464 0.831324 Mg\n0.067536 0.932464 0.831324 Mg\n0.067771 0.335213 0.832514 Mg\n0.267442 0.335213 0.832514 Mg\n0.067771 0.732558 0.832514 Mg\n0.664787 0.732558 0.832514 Mg\n0.664787 0.932229 0.832514 Mg\n0.267442 0.932229 0.832514 Mg\n0.267054 0.534109 0.832705 Mg\n0.465891 0.732946 0.832705 Mg\n0.267054 0.732946 0.832705 Mg\n0.066660 0.533330 0.832868 Mg\n0.466670 0.533331 0.832868 Mg\n0.466670 0.933339 0.832868 Mg\n0.667216 0.132950 0.833490 Mg\n0.465734 0.132950 0.833490 Mg\n0.465734 0.332784 0.833490 Mg\n0.867050 0.332784 0.833490 Mg\n0.667216 0.534266 0.833490 Mg\n0.867050 0.534266 0.833490 Mg\n0.666667 0.333333 0.833809 Mg\n0.867846 0.132154 0.834985 Mg\n0.264309 0.132154 0.834985 Mg\n0.867846 0.735692 0.834985 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Lu",
"Mg"
],
"chemical_system": "Lu-Mg",
"density": 1.8154566815378013,
"density_atomic": 0.04319711223524207,
"volume": 3472.4543433165773,
"volume_molar": 13.941072558750527,
"formula_full": "Lu1 Mg149",
"formula_reduced": "LuMg149",
"formula_anonymous": "AB149",
"energy": -246.86640624,
"energy_per_atom": -1.6457760416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.86640624,
"band_gap": 0.3246000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.763000Z",
"spacegroup": 187
},
{
"id": "mp-1184537",
"created_at": "2022-09-04T14:44:42.508152Z",
"structure_string": "Dy1 Mg149\n1.0\n13.866570 -8.005872 0.000000\n0.000000 16.011743 0.000000\n0.000000 0.000000 15.641414\nDy Mg\n1 149\ndirect\n-0.000000 -0.000000 -0.000000 Dy\n0.600072 0.200144 -0.000000 Mg\n0.799376 0.200624 -0.000000 Mg\n0.401247 0.200624 -0.000000 Mg\n0.002822 0.204872 -0.000000 Mg\n0.202050 0.204872 -0.000000 Mg\n0.000150 0.400229 -0.000000 Mg\n0.400079 0.400229 -0.000000 Mg\n0.799856 0.399928 -0.000000 Mg\n0.600072 0.399928 -0.000000 Mg\n0.201570 0.403139 -0.000000 Mg\n0.799376 0.598753 -0.000000 Mg\n0.200502 0.600251 -0.000000 Mg\n0.399749 0.600251 -0.000000 Mg\n0.000150 0.599921 -0.000000 Mg\n0.599770 0.599921 -0.000000 Mg\n0.201570 0.798430 -0.000000 Mg\n0.596861 0.798430 -0.000000 Mg\n0.002822 0.797950 -0.000000 Mg\n0.795128 0.797950 -0.000000 Mg\n0.399749 0.799498 -0.000000 Mg\n0.795128 0.997178 -0.000000 Mg\n0.202050 0.997178 -0.000000 Mg\n0.400079 0.999849 -0.000000 Mg\n0.599770 0.999850 -0.000000 Mg\n0.264036 0.132018 0.164703 Mg\n0.867982 0.132018 0.164703 Mg\n0.867982 0.735964 0.164703 Mg\n0.666666 0.333333 0.166065 Mg\n0.465664 0.133012 0.166525 Mg\n0.667347 0.133012 0.166525 Mg\n0.465664 0.332653 0.166525 Mg\n0.866988 0.332653 0.166525 Mg\n0.667347 0.534335 0.166525 Mg\n0.866988 0.534335 0.166525 Mg\n0.066740 0.533370 0.167257 Mg\n0.466629 0.533371 0.167257 Mg\n0.466629 0.933260 0.167257 Mg\n0.267133 0.534265 0.167315 Mg\n0.465734 0.732868 0.167315 Mg\n0.267133 0.732868 0.167315 Mg\n0.267518 0.335547 0.167668 Mg\n0.068028 0.335547 0.167668 Mg\n0.068028 0.732482 0.167668 Mg\n0.664454 0.732482 0.167668 Mg\n0.267518 0.931971 0.167668 Mg\n0.664454 0.931972 0.167668 Mg\n0.067973 0.135946 0.169623 Mg\n0.864054 0.932027 0.169623 Mg\n0.067973 0.932027 0.169623 Mg\n0.399674 0.199836 0.332800 Mg\n0.800164 0.199837 0.332800 Mg\n0.800164 0.600326 0.332800 Mg\n0.599967 0.199934 0.332729 Mg\n0.599967 0.400033 0.332729 Mg\n0.800066 0.400033 0.332729 Mg\n0.200594 0.000021 0.333481 Mg\n0.799427 0.000021 0.333481 Mg\n0.999978 0.200573 0.333481 Mg\n0.200594 0.200573 0.333481 Mg\n0.999978 0.799405 0.333481 Mg\n0.799427 0.799405 0.333481 Mg\n0.400453 0.000177 0.333751 Mg\n0.599725 0.000177 0.333751 Mg\n0.999822 0.400276 0.333751 Mg\n0.400453 0.400276 0.333751 Mg\n0.999822 0.599547 0.333751 Mg\n0.599725 0.599547 0.333751 Mg\n0.400104 0.599896 0.333621 Mg\n0.199792 0.599896 0.333621 Mg\n0.400104 0.800208 0.333621 Mg\n0.200190 0.400381 0.334135 Mg\n0.200190 0.799809 0.334135 Mg\n0.599619 0.799810 0.334135 Mg\n-0.000000 -0.000000 0.334771 Mg\n0.267165 0.133583 0.500000 Mg\n0.866417 0.133583 0.500000 Mg\n0.066796 0.133592 0.500000 Mg\n0.466992 0.134130 0.500000 Mg\n0.667139 0.134131 0.500000 Mg\n0.466992 0.332861 0.500000 Mg\n0.865870 0.332861 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.066857 0.333576 0.500000 Mg\n0.266719 0.333576 0.500000 Mg\n0.667139 0.533008 0.500000 Mg\n0.865870 0.533008 0.500000 Mg\n0.066018 0.533009 0.500000 Mg\n0.466991 0.533009 0.500000 Mg\n0.266769 0.533537 0.500000 Mg\n0.866417 0.732835 0.500000 Mg\n0.066857 0.733281 0.500000 Mg\n0.666424 0.733281 0.500000 Mg\n0.466463 0.733231 0.500000 Mg\n0.266769 0.733231 0.500000 Mg\n0.066796 0.933204 0.500000 Mg\n0.866408 0.933204 0.500000 Mg\n0.266719 0.933143 0.500000 Mg\n0.666424 0.933143 0.500000 Mg\n0.466991 0.933983 0.500000 Mg\n-0.000000 -0.000000 0.665229 Mg\n0.200190 0.400381 0.665865 Mg\n0.200190 0.799809 0.665865 Mg\n0.599619 0.799810 0.665865 Mg\n0.400104 0.599896 0.666379 Mg\n0.199792 0.599896 0.666379 Mg\n0.400104 0.800208 0.666379 Mg\n0.400453 0.000177 0.666249 Mg\n0.599725 0.000177 0.666249 Mg\n0.999822 0.400276 0.666249 Mg\n0.400453 0.400276 0.666249 Mg\n0.999822 0.599547 0.666249 Mg\n0.599725 0.599547 0.666249 Mg\n0.200594 0.000021 0.666519 Mg\n0.799427 0.000021 0.666519 Mg\n0.999978 0.200573 0.666519 Mg\n0.200594 0.200573 0.666519 Mg\n0.999978 0.799405 0.666519 Mg\n0.799427 0.799405 0.666519 Mg\n0.599967 0.199934 0.667271 Mg\n0.599967 0.400033 0.667271 Mg\n0.800066 0.400033 0.667271 Mg\n0.399674 0.199836 0.667200 Mg\n0.800164 0.199837 0.667200 Mg\n0.800164 0.600326 0.667200 Mg\n0.067973 0.135946 0.830377 Mg\n0.864054 0.932027 0.830377 Mg\n0.067973 0.932027 0.830377 Mg\n0.267518 0.335547 0.832332 Mg\n0.068028 0.335547 0.832332 Mg\n0.068028 0.732482 0.832332 Mg\n0.664454 0.732482 0.832332 Mg\n0.267518 0.931971 0.832332 Mg\n0.664454 0.931972 0.832332 Mg\n0.267133 0.534265 0.832685 Mg\n0.465734 0.732868 0.832685 Mg\n0.267133 0.732868 0.832685 Mg\n0.066740 0.533370 0.832743 Mg\n0.466629 0.533371 0.832743 Mg\n0.466629 0.933260 0.832743 Mg\n0.465664 0.133012 0.833475 Mg\n0.667347 0.133012 0.833475 Mg\n0.465664 0.332653 0.833475 Mg\n0.866988 0.332653 0.833475 Mg\n0.667347 0.534335 0.833475 Mg\n0.866988 0.534335 0.833475 Mg\n0.666666 0.333333 0.833934 Mg\n0.264036 0.132018 0.835297 Mg\n0.867982 0.132018 0.835297 Mg\n0.867982 0.735964 0.835297 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Dy",
"Mg"
],
"chemical_system": "Dy-Mg",
"density": 1.8092985804407122,
"density_atomic": 0.04319242509621912,
"volume": 3472.831165785372,
"volume_molar": 13.942585410716271,
"formula_full": "Dy1 Mg149",
"formula_reduced": "DyMg149",
"formula_anonymous": "AB149",
"energy": -246.89470374,
"energy_per_atom": -1.6459646916000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.89470374,
"band_gap": 0.2667000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.203000Z",
"spacegroup": 187
},
{
"id": "mp-1187791",
"created_at": "2022-09-04T14:47:15.356986Z",
"structure_string": "Sm1 Mg149\n1.0\n13.865966 -8.005524 0.000000\n-0.000000 16.011047 -0.000000\n-0.000000 0.000000 15.643950\nSm Mg\n1 149\ndirect\n-0.000000 -0.000000 -0.000000 Sm\n0.600087 0.200176 -0.000000 Mg\n0.401436 0.200717 -0.000000 Mg\n0.799283 0.200718 -0.000000 Mg\n0.003199 0.205871 -0.000000 Mg\n0.202672 0.205872 -0.000000 Mg\n0.600087 0.399912 -0.000000 Mg\n0.799824 0.399913 -0.000000 Mg\n0.000187 0.400404 -0.000000 Mg\n0.400217 0.400404 -0.000000 Mg\n0.201723 0.403447 -0.000000 Mg\n0.799283 0.598564 -0.000000 Mg\n0.000187 0.599783 -0.000000 Mg\n0.599597 0.599784 -0.000000 Mg\n0.399695 0.600305 -0.000000 Mg\n0.200610 0.600305 -0.000000 Mg\n0.003199 0.797327 -0.000000 Mg\n0.794128 0.797327 -0.000000 Mg\n0.201723 0.798277 -0.000000 Mg\n0.596553 0.798277 -0.000000 Mg\n0.399695 0.799390 -0.000000 Mg\n0.794128 0.996801 -0.000000 Mg\n0.202672 0.996801 -0.000000 Mg\n0.400217 0.999813 -0.000000 Mg\n0.599597 0.999813 -0.000000 Mg\n0.868237 0.131763 0.164450 Mg\n0.263525 0.131763 0.164450 Mg\n0.868237 0.736475 0.164450 Mg\n0.666666 0.333333 0.166051 Mg\n0.667429 0.132970 0.166502 Mg\n0.465542 0.132970 0.166502 Mg\n0.867030 0.332571 0.166502 Mg\n0.465542 0.332572 0.166502 Mg\n0.867030 0.534459 0.166502 Mg\n0.667429 0.534459 0.166502 Mg\n0.466628 0.533372 0.167304 Mg\n0.066743 0.533372 0.167304 Mg\n0.466628 0.933257 0.167304 Mg\n0.267169 0.534339 0.167346 Mg\n0.267169 0.732831 0.167346 Mg\n0.465660 0.732831 0.167346 Mg\n0.267744 0.335859 0.167776 Mg\n0.068114 0.335859 0.167776 Mg\n0.664141 0.732256 0.167776 Mg\n0.068114 0.732256 0.167776 Mg\n0.664141 0.931885 0.167776 Mg\n0.267744 0.931885 0.167776 Mg\n0.068257 0.136514 0.170361 Mg\n0.863486 0.931744 0.170361 Mg\n0.068257 0.931744 0.170361 Mg\n0.399642 0.199821 0.332760 Mg\n0.800179 0.199822 0.332760 Mg\n0.800179 0.600357 0.332760 Mg\n0.599979 0.199959 0.332738 Mg\n0.599979 0.400021 0.332738 Mg\n0.800042 0.400021 0.332738 Mg\n0.799355 0.000071 0.333593 Mg\n0.200716 0.000071 0.333593 Mg\n0.200716 0.200645 0.333593 Mg\n0.999929 0.200645 0.333593 Mg\n0.999929 0.799284 0.333593 Mg\n0.799355 0.799284 0.333593 Mg\n0.599700 0.000174 0.333754 Mg\n0.400474 0.000174 0.333754 Mg\n0.999826 0.400300 0.333754 Mg\n0.400474 0.400300 0.333754 Mg\n0.599700 0.599526 0.333754 Mg\n0.999826 0.599526 0.333754 Mg\n0.400074 0.599926 0.333694 Mg\n0.199851 0.599926 0.333694 Mg\n0.400074 0.800149 0.333694 Mg\n0.200205 0.400410 0.334159 Mg\n0.200205 0.799796 0.334159 Mg\n0.599590 0.799796 0.334159 Mg\n-0.000000 -0.000000 0.334674 Mg\n0.866420 0.133579 0.500000 Mg\n0.267159 0.133580 0.500000 Mg\n0.066788 0.133578 0.500000 Mg\n0.467044 0.134223 0.500000 Mg\n0.667179 0.134223 0.500000 Mg\n0.865778 0.332822 0.500000 Mg\n0.467044 0.332822 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266737 0.333590 0.500000 Mg\n0.066853 0.333590 0.500000 Mg\n0.865778 0.532956 0.500000 Mg\n0.667179 0.532956 0.500000 Mg\n0.466999 0.533000 0.500000 Mg\n0.066000 0.533001 0.500000 Mg\n0.266769 0.533538 0.500000 Mg\n0.866420 0.732841 0.500000 Mg\n0.066853 0.733263 0.500000 Mg\n0.666410 0.733263 0.500000 Mg\n0.266769 0.733231 0.500000 Mg\n0.466463 0.733231 0.500000 Mg\n0.066788 0.933212 0.500000 Mg\n0.866422 0.933212 0.500000 Mg\n0.266737 0.933148 0.500000 Mg\n0.666410 0.933148 0.500000 Mg\n0.466999 0.934000 0.500000 Mg\n-0.000000 -0.000000 0.665326 Mg\n0.200205 0.400410 0.665841 Mg\n0.200205 0.799796 0.665841 Mg\n0.599590 0.799796 0.665841 Mg\n0.400074 0.599926 0.666306 Mg\n0.199851 0.599926 0.666306 Mg\n0.400074 0.800149 0.666306 Mg\n0.599700 0.000174 0.666246 Mg\n0.400474 0.000174 0.666246 Mg\n0.999826 0.400300 0.666246 Mg\n0.400474 0.400300 0.666246 Mg\n0.599700 0.599526 0.666246 Mg\n0.999826 0.599526 0.666246 Mg\n0.799355 0.000071 0.666407 Mg\n0.200716 0.000071 0.666407 Mg\n0.200716 0.200645 0.666407 Mg\n0.999929 0.200645 0.666407 Mg\n0.999929 0.799284 0.666407 Mg\n0.799355 0.799284 0.666407 Mg\n0.599979 0.199959 0.667262 Mg\n0.599979 0.400021 0.667262 Mg\n0.800042 0.400021 0.667262 Mg\n0.399642 0.199821 0.667240 Mg\n0.800179 0.199822 0.667240 Mg\n0.800179 0.600357 0.667240 Mg\n0.068257 0.136514 0.829639 Mg\n0.863486 0.931744 0.829639 Mg\n0.068257 0.931744 0.829639 Mg\n0.267744 0.335859 0.832224 Mg\n0.068114 0.335859 0.832224 Mg\n0.664141 0.732256 0.832224 Mg\n0.068114 0.732256 0.832224 Mg\n0.664141 0.931885 0.832224 Mg\n0.267744 0.931885 0.832224 Mg\n0.267169 0.534339 0.832654 Mg\n0.267169 0.732831 0.832654 Mg\n0.465660 0.732831 0.832654 Mg\n0.466628 0.533372 0.832696 Mg\n0.066743 0.533372 0.832696 Mg\n0.466628 0.933257 0.832696 Mg\n0.667429 0.132970 0.833498 Mg\n0.465542 0.132970 0.833498 Mg\n0.867030 0.332571 0.833498 Mg\n0.465542 0.332572 0.833498 Mg\n0.867030 0.534459 0.833498 Mg\n0.667429 0.534459 0.833498 Mg\n0.666666 0.333333 0.833949 Mg\n0.868237 0.131763 0.835550 Mg\n0.263525 0.131763 0.835550 Mg\n0.868237 0.736475 0.835550 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Sm",
"Mg"
],
"chemical_system": "Mg-Sm",
"density": 1.8033583986390194,
"density_atomic": 0.04318918178863453,
"volume": 3473.091959326567,
"volume_molar": 13.943632434325856,
"formula_full": "Sm1 Mg149",
"formula_reduced": "SmMg149",
"formula_anonymous": "AB149",
"energy": -246.89239843,
"energy_per_atom": -1.6459493228666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.89239843,
"band_gap": 0.2118999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.527000Z",
"spacegroup": 187
},
{
"id": "mp-1200390",
"created_at": "2022-09-04T14:44:22.539199Z",
"structure_string": "Zn6 Si28 H180 C60 O8\n1.0\n13.511820 0.013510 5.228581\n5.763391 13.277235 2.099984\n-0.035323 -0.019630 19.358640\nZn Si H C O\n6 28 180 60 8\ndirect\n0.260926 0.002858 0.756764 Zn\n0.739074 0.997142 0.243236 Zn\n0.345610 0.783946 0.745481 Zn\n0.654390 0.216054 0.254519 Zn\n0.434540 0.567202 0.726213 Zn\n0.565460 0.432798 0.273787 Zn\n0.984218 0.077261 0.711682 Si\n0.015782 0.922739 0.288318 Si\n0.117691 0.909220 0.704211 Si\n0.882309 0.090780 0.295789 Si\n0.039746 0.805385 0.789707 Si\n0.960254 0.194615 0.210293 Si\n0.171322 0.678678 0.838017 Si\n0.828678 0.321322 0.161984 Si\n0.153803 0.522192 0.842012 Si\n0.846197 0.477808 0.157988 Si\n0.179674 0.851580 0.580067 Si\n0.820326 0.148420 0.419933 Si\n0.134300 0.726808 0.961471 Si\n0.865700 0.273192 0.038529 Si\n0.486755 0.023059 0.832308 Si\n0.513245 0.976941 0.167692 Si\n0.489996 0.872300 0.794206 Si\n0.510004 0.127700 0.205794 Si\n0.607347 0.827601 0.670367 Si\n0.392653 0.172399 0.329633 Si\n0.611161 0.674596 0.636457 Si\n0.388839 0.325404 0.363543 Si\n0.642576 0.670343 0.505868 Si\n0.357424 0.329657 0.494132 Si\n0.535435 0.749415 0.884718 Si\n0.464565 0.250585 0.115282 Si\n0.762525 0.525955 0.650556 Si\n0.237475 0.474045 0.349444 Si\n0.129959 0.186761 0.760779 H\n0.870041 0.813239 0.239221 H\n0.225927 0.172754 0.803280 H\n0.774073 0.827246 0.196720 H\n0.263826 0.170617 0.704749 H\n0.736174 0.829383 0.295251 H\n0.439121 0.391465 0.722005 H\n0.560879 0.608535 0.277995 H\n0.552193 0.405313 0.651349 H\n0.447807 0.594687 0.348651 H\n0.550199 0.385183 0.744925 H\n0.449801 0.614817 0.255075 H\n0.122387 0.147947 0.637427 H\n0.877613 0.852053 0.362573 H\n0.039988 0.151085 0.586774 H\n0.960012 0.848915 0.413226 H\n0.988777 0.241375 0.658197 H\n0.011223 0.758625 0.341803 H\n0.886340 0.095072 0.847932 H\n0.113660 0.904928 0.152068 H\n0.992360 0.137775 0.823800 H\n0.007640 0.862225 0.176200 H\n0.870685 0.214636 0.805315 H\n0.129315 0.785364 0.194685 H\n0.803920 0.156753 0.697320 H\n0.196080 0.843247 0.302680 H\n0.887455 0.052718 0.635048 H\n0.112545 0.947282 0.364952 H\n0.826493 0.032106 0.730304 H\n0.173507 0.967894 0.269696 H\n0.932332 0.810071 0.712406 H\n0.067668 0.189929 0.287594 H\n0.047201 0.693415 0.697746 H\n0.952799 0.306585 0.302254 H\n0.932747 0.713783 0.779662 H\n0.067253 0.286217 0.220338 H\n0.878054 0.834518 0.903331 H\n0.121946 0.165482 0.096669 H\n0.938399 0.918236 0.903937 H\n0.061601 0.081764 0.096063 H\n0.858126 0.942889 0.846711 H\n0.141874 0.057111 0.153289 H\n0.195182 0.393728 0.752380 H\n0.804818 0.606272 0.247620 H\n0.130218 0.516982 0.721119 H\n0.869783 0.483018 0.278881 H\n0.269937 0.469104 0.710026 H\n0.730063 0.530896 0.289974 H\n0.976016 0.576703 0.947615 H\n0.023984 0.423297 0.052385 H\n0.955365 0.588198 0.861081 H\n0.044635 0.411802 0.138919 H\n0.002824 0.467578 0.900696 H\n0.997176 0.532422 0.099304 H\n0.324724 0.405219 0.867129 H\n0.675276 0.594781 0.132871 H\n0.212072 0.439216 0.950704 H\n0.787928 0.560784 0.049296 H\n0.229576 0.349672 0.888699 H\n0.770424 0.650328 0.111301 H\n0.354076 0.720980 0.590345 H\n0.645924 0.279020 0.409655 H\n0.258109 0.667681 0.606269 H\n0.741891 0.332319 0.393731 H\n0.327436 0.694194 0.514369 H\n0.672564 0.305806 0.485631 H\n0.283853 0.897115 0.458067 H\n0.716147 0.102885 0.541933 H\n0.173444 0.006999 0.504342 H\n0.826556 0.993001 0.495658 H\n0.292444 0.955216 0.528879 H\n0.707556 0.044784 0.471121 H\n0.114296 0.822239 0.488041 H\n0.885704 0.177761 0.511959 H\n0.044846 0.786375 0.576058 H\n0.955154 0.213625 0.423942 H\n0.005550 0.916056 0.551921 H\n0.994450 0.083944 0.448079 H\n0.932941 0.825198 0.016021 H\n0.067059 0.174802 0.983979 H\n0.963812 0.693844 0.020851 H\n0.036188 0.306156 0.979149 H\n0.990374 0.750522 0.082633 H\n0.009626 0.249478 0.917367 H\n0.196286 0.568347 0.032113 H\n0.803714 0.431653 0.967887 H\n0.309919 0.593525 0.974263 H\n0.690081 0.406475 0.025737 H\n0.222362 0.665370 0.056850 H\n0.777638 0.334630 0.943150 H\n0.140206 0.869426 0.013694 H\n0.859794 0.130574 0.986306 H\n0.237073 0.838842 0.923093 H\n0.762927 0.161158 0.076907 H\n0.098225 0.908960 0.934569 H\n0.901775 0.091040 0.065431 H\n0.288348 0.109807 0.903735 H\n0.711652 0.890193 0.096265 H\n0.360881 0.035576 0.963150 H\n0.639119 0.964424 0.036850 H\n0.367758 0.153710 0.930649 H\n0.632242 0.846290 0.069351 H\n0.490764 0.187730 0.782917 H\n0.509236 0.812270 0.217083 H\n0.572563 0.092925 0.712986 H\n0.427437 0.907075 0.287014 H\n0.429501 0.147056 0.735596 H\n0.570499 0.852944 0.264404 H\n0.619109 0.053643 0.868664 H\n0.380891 0.946357 0.131336 H\n0.604675 0.942611 0.912026 H\n0.395325 0.057389 0.087974 H\n0.684719 0.938947 0.817197 H\n0.315281 0.061053 0.182803 H\n0.730027 0.911754 0.655820 H\n0.269973 0.088246 0.344180 H\n0.788418 0.784841 0.684011 H\n0.211582 0.215159 0.315989 H\n0.793080 0.811523 0.590439 H\n0.206920 0.188477 0.409561 H\n0.586887 0.928065 0.557137 H\n0.413113 0.071935 0.442863 H\n0.460129 0.927697 0.614412 H\n0.539871 0.072303 0.385588 H\n0.511314 0.007022 0.636927 H\n0.488686 0.992978 0.363073 H\n0.610576 0.574206 0.427438 H\n0.389424 0.425794 0.572562 H\n0.682899 0.489479 0.483550 H\n0.317101 0.510521 0.516450 H\n0.541555 0.559895 0.522055 H\n0.458445 0.440105 0.477945 H\n0.806017 0.713235 0.460537 H\n0.193983 0.286765 0.539463 H\n0.846679 0.580203 0.460529 H\n0.153321 0.419797 0.539471 H\n0.796649 0.654090 0.390808 H\n0.203351 0.345910 0.609192 H\n0.565675 0.769718 0.411333 H\n0.434325 0.230282 0.588667 H\n0.468869 0.812733 0.500002 H\n0.531131 0.187267 0.499998 H\n0.578389 0.850984 0.464248 H\n0.421611 0.149016 0.535752 H\n0.479227 0.731565 0.020373 H\n0.520773 0.268435 0.979627 H\n0.485226 0.851514 0.996810 H\n0.514774 0.148486 0.003190 H\n0.372330 0.831412 0.996394 H\n0.627670 0.168588 0.003606 H\n0.702611 0.633784 0.909244 H\n0.297389 0.366216 0.090756 H\n0.735882 0.671827 0.815185 H\n0.264118 0.328173 0.184815 H\n0.705959 0.754774 0.886501 H\n0.294041 0.245226 0.113499 H\n0.414200 0.665976 0.889207 H\n0.585800 0.334024 0.110793 H\n0.541846 0.610417 0.819199 H\n0.458154 0.389583 0.180801 H\n0.528103 0.580673 0.913944 H\n0.471897 0.419327 0.086056 H\n0.735911 0.514069 0.787087 H\n0.264089 0.485931 0.212913 H\n0.678285 0.441485 0.763757 H\n0.321715 0.558515 0.236243 H\n0.820620 0.396903 0.739523 H\n0.179380 0.603097 0.260477 H\n0.876780 0.358320 0.590322 H\n0.123220 0.641680 0.409678 H\n0.741095 0.392468 0.595834 H\n0.258905 0.607532 0.404166 H\n0.824212 0.445040 0.526287 H\n0.175788 0.554960 0.473713 H\n0.954597 0.488354 0.626471 H\n0.045403 0.511646 0.373529 H\n0.902104 0.594508 0.573398 H\n0.097896 0.405492 0.426602 H\n0.873074 0.608873 0.669550 H\n0.126926 0.391127 0.330450 H\n0.215149 0.148143 0.756802 C\n0.784851 0.851857 0.243198 C\n0.500314 0.422570 0.709476 C\n0.499686 0.577430 0.290524 C\n0.039709 0.161917 0.641818 C\n0.960291 0.838083 0.358182 C\n0.928638 0.136371 0.806441 C\n0.071362 0.863629 0.193559 C\n0.864933 0.078656 0.691516 C\n0.135067 0.921344 0.308484 C\n0.983429 0.749624 0.739803 C\n0.016571 0.250376 0.260197 C\n0.917505 0.882994 0.868594 C\n0.082495 0.117006 0.131406 C\n0.191075 0.471281 0.747035 C\n0.808925 0.528719 0.252965 C\n0.008041 0.541594 0.892882 C\n0.991959 0.458406 0.107118 C\n0.238403 0.420040 0.892067 C\n0.761597 0.579960 0.107933 C\n0.290286 0.721312 0.572128 C\n0.709714 0.278688 0.427872 C\n0.237715 0.936192 0.512070 C\n0.762285 0.063808 0.487930 C\n0.075005 0.843695 0.547094 C\n0.924995 0.156305 0.452906 C\n0.991563 0.751391 0.025327 C\n0.008437 0.248609 0.974673 C\n0.225270 0.628462 0.009816 C\n0.774730 0.371538 0.990184 C\n0.154776 0.847228 0.957489 C\n0.845224 0.152772 0.042511 C\n0.364131 0.085889 0.915295 C\n0.635869 0.914111 0.084705 C\n0.495326 0.121600 0.758560 C\n0.504674 0.878400 0.241440 C\n0.610609 0.985037 0.860217 C\n0.389391 0.014963 0.139783 C\n0.743152 0.833494 0.648384 C\n0.256848 0.166506 0.351616 C\n0.533676 0.932638 0.614847 C\n0.466324 0.067362 0.385153 C\n0.617292 0.562888 0.483214 C\n0.382708 0.437112 0.516786 C\n0.786769 0.652457 0.450082 C\n0.213231 0.347543 0.549918 C\n0.555067 0.787719 0.467843 C\n0.444933 0.212281 0.532157 C\n0.460317 0.796674 0.983658 C\n0.539683 0.203326 0.016342 C\n0.684249 0.698286 0.871976 C\n0.315751 0.301714 0.128024 C\n0.501678 0.641268 0.875687 C\n0.498322 0.358732 0.124313 C\n0.746078 0.465197 0.744718 C\n0.253922 0.534803 0.255282 C\n0.804085 0.421311 0.584122 C\n0.195915 0.578689 0.415878 C\n0.883706 0.558771 0.627620 C\n0.116294 0.441229 0.372380 C\n0.226156 0.903601 0.722800 O\n0.773844 0.096399 0.277200 O\n0.371110 0.884852 0.787503 O\n0.628890 0.115148 0.212497 O\n0.296506 0.672193 0.784740 O\n0.703494 0.327807 0.215260 O\n0.486238 0.677109 0.686358 O\n0.513762 0.322891 0.313642 O\n",
"nsites": 282,
"nelements": 5,
"elements": [
"Zn",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Si-Zn",
"density": 1.0558882441899096,
"density_atomic": 0.08117813679071521,
"volume": 3473.841740504863,
"volume_molar": 7.418426928823999,
"formula_full": "Zn6 Si28 H180 C60 O8",
"formula_reduced": "Zn3Si14H90(C15O2)2",
"formula_anonymous": "A3B4C14D30E90",
"energy": -1441.41927273,
"energy_per_atom": -5.111415860744681,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1435.92327273,
"band_gap": 2.7662,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0131479,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.147000Z",
"spacegroup": 2
}
]
}