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=-energy_above_hull&page=11494",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=11492",
"results": [
{
"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-1193763",
"created_at": "2022-09-04T14:45:36.787553Z",
"structure_string": "Cu6 Mo4 O18\n1.0\n7.429849 0.019791 0.089557\n3.095510 6.468592 3.058323\n0.049343 0.063474 8.081257\nCu Mo O\n6 4 18\ndirect\n0.128247 0.293161 0.911272 Cu\n0.871753 0.706839 0.088728 Cu\n0.080762 0.647649 0.472598 Cu\n0.919238 0.352351 0.527402 Cu\n0.707893 0.610311 0.735578 Cu\n0.292107 0.389689 0.264422 Cu\n0.205815 0.783182 0.814864 Mo\n0.794185 0.216818 0.185136 Mo\n0.565360 0.166070 0.709047 Mo\n0.434640 0.833930 0.290953 Mo\n0.969388 0.490186 0.665333 O\n0.030612 0.509814 0.334667 O\n0.134550 0.610093 0.018512 O\n0.865450 0.389907 0.981488 O\n0.112236 0.038894 0.796720 O\n0.887764 0.961106 0.203280 O\n0.117468 0.789793 0.607379 O\n0.882532 0.210207 0.392621 O\n0.436177 0.196988 0.506904 O\n0.563823 0.803012 0.493096 O\n0.383449 0.251594 0.841382 O\n0.616551 0.748406 0.158618 O\n0.691626 0.331074 0.655583 O\n0.308374 0.668926 0.344417 O\n0.469805 0.686372 0.840196 O\n0.530195 0.313628 0.159804 O\n0.746809 0.896439 0.832250 O\n0.253191 0.103561 0.167750 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-Mo-O",
"density": 4.524806245306848,
"density_atomic": 0.07245529961207813,
"volume": 386.44516205040253,
"volume_molar": 8.311525578173336,
"formula_full": "Cu6 Mo4 O18",
"formula_reduced": "Cu3Mo2O9",
"formula_anonymous": "A2B3C9",
"energy": -198.32748034,
"energy_per_atom": -7.083124297857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.15348034,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0004547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.625000Z",
"spacegroup": 2
},
{
"id": "mp-1212448",
"created_at": "2022-09-04T14:45:37.289661Z",
"structure_string": "Hf18 Re8 O6\n1.0\n4.228496 -7.323970 0.000000\n4.228496 7.323970 0.000000\n0.000000 0.000000 8.545634\nHf Re O\n18 8 6\ndirect\n0.452337 0.904674 0.250000 Hf\n0.547663 0.095326 0.750000 Hf\n0.095326 0.547663 0.250000 Hf\n0.904674 0.452337 0.750000 Hf\n0.452337 0.547663 0.250000 Hf\n0.547663 0.452337 0.750000 Hf\n0.201713 0.403426 0.562581 Hf\n0.798287 0.596574 0.437419 Hf\n0.596574 0.798287 0.562581 Hf\n0.798287 0.596574 0.062581 Hf\n0.403426 0.201713 0.437419 Hf\n0.201713 0.403426 0.937419 Hf\n0.201713 0.798287 0.562581 Hf\n0.403426 0.201713 0.062581 Hf\n0.798287 0.201713 0.437419 Hf\n0.596574 0.798287 0.937419 Hf\n0.798287 0.201713 0.062581 Hf\n0.201713 0.798287 0.937419 Hf\n0.110184 0.220369 0.250000 Re\n0.889816 0.779631 0.750000 Re\n0.779631 0.889816 0.250000 Re\n0.220369 0.110184 0.750000 Re\n0.110184 0.889816 0.250000 Re\n0.889816 0.110184 0.750000 Re\n0.000000 0.000000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Hf",
"Re",
"O"
],
"chemical_system": "Hf-O-Re",
"density": 15.053771985244314,
"density_atomic": 0.06045652955414037,
"volume": 529.3059366125735,
"volume_molar": 9.961108923076736,
"formula_full": "Hf18 Re8 O6",
"formula_reduced": "Hf9Re4O3",
"formula_anonymous": "A3B4C9",
"energy": -350.94505425,
"energy_per_atom": -10.9670329453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.82305425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0077586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.233000Z",
"spacegroup": 194
},
{
"id": "mp-28361",
"created_at": "2022-09-04T14:45:37.504322Z",
"structure_string": "Al4 Cd2 Cl16\n1.0\n7.107631 0.000000 0.000000\n0.000000 7.191469 0.000000\n0.000000 0.539494 13.219186\nAl Cd Cl\n4 2 16\ndirect\n0.924674 0.436790 0.541256 Al\n0.435126 0.853719 0.241499 Al\n0.564874 0.853719 0.741499 Al\n0.075326 0.436790 0.041256 Al\n0.743284 0.996876 0.503937 Cd\n0.256716 0.996876 0.003937 Cd\n0.926327 0.464303 0.176659 Cl\n0.073673 0.464303 0.676659 Cl\n0.633298 0.344823 0.558507 Cl\n0.366702 0.344823 0.058507 Cl\n0.928915 0.695692 0.446534 Cl\n0.071085 0.695692 0.946534 Cl\n0.437970 0.848141 0.589585 Cl\n0.562030 0.848141 0.089585 Cl\n0.041195 0.210731 0.453035 Cl\n0.958805 0.210731 0.953035 Cl\n0.151177 0.949932 0.202770 Cl\n0.848823 0.949932 0.702770 Cl\n0.438240 0.597441 0.322726 Cl\n0.561760 0.597441 0.822726 Cl\n0.583037 0.070152 0.322493 Cl\n0.416963 0.070152 0.822493 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Al",
"Cd",
"Cl"
],
"chemical_system": "Al-Cd-Cl",
"density": 2.2117831863254502,
"density_atomic": 0.03255933168147719,
"volume": 675.6895447124816,
"volume_molar": 18.49589794690399,
"formula_full": "Al4 Cd2 Cl16",
"formula_reduced": "Al2CdCl8",
"formula_anonymous": "AB2C8",
"energy": -87.18158038,
"energy_per_atom": -3.962799108181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.35758038,
"band_gap": 3.7082,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011378,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.881000Z",
"spacegroup": 7
},
{
"id": "mp-985608",
"created_at": "2022-09-04T14:45:37.518669Z",
"structure_string": "Nd4 O10\n1.0\n2.825632 6.425172 0.000000\n-2.825632 6.425172 0.000000\n0.000000 2.407186 5.554179\nNd O\n4 10\ndirect\n0.680913 0.100408 0.057255 Nd\n0.899592 0.319087 0.442745 Nd\n0.319087 0.899592 0.942745 Nd\n0.100408 0.680913 0.557255 Nd\n0.384006 0.992558 0.274905 O\n0.007442 0.615994 0.225095 O\n0.615994 0.007442 0.725095 O\n0.992558 0.384006 0.774905 O\n0.944818 0.055182 0.250000 O\n0.055182 0.944818 0.750000 O\n0.476236 0.720208 0.320254 O\n0.279792 0.523764 0.179746 O\n0.523764 0.279792 0.679746 O\n0.720208 0.476236 0.820254 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Nd",
"O"
],
"chemical_system": "Nd-O",
"density": 6.0679775628207775,
"density_atomic": 0.06941891309760795,
"volume": 201.67414578091999,
"volume_molar": 8.675072096753288,
"formula_full": "Nd4 O10",
"formula_reduced": "Nd2O5",
"formula_anonymous": "A2B5",
"energy": -106.07268424,
"energy_per_atom": -7.576620302857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.42268424,
"band_gap": 2.8438000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001625,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.972000Z",
"spacegroup": 15
},
{
"id": "mp-1203640",
"created_at": "2022-09-04T14:45:37.674434Z",
"structure_string": "Bi8 N12 Cl36\n1.0\n19.098817 0.000000 0.000000\n0.000000 7.423086 0.000000\n0.000000 0.000000 12.486443\nBi N Cl\n8 12 36\ndirect\n0.505709 0.250000 0.729926 Bi\n0.005709 0.250000 0.770074 Bi\n0.494291 0.750000 0.270074 Bi\n0.994291 0.750000 0.229926 Bi\n0.329192 0.250000 0.069156 Bi\n0.829192 0.250000 0.430844 Bi\n0.670808 0.750000 0.930844 Bi\n0.170808 0.750000 0.569156 Bi\n0.596175 0.250000 0.105162 N\n0.096175 0.250000 0.394838 N\n0.403825 0.750000 0.894838 N\n0.903825 0.750000 0.605162 N\n0.759752 0.250000 0.724988 N\n0.259752 0.250000 0.775012 N\n0.240248 0.750000 0.275012 N\n0.740248 0.750000 0.224988 N\n0.904276 0.250000 0.054482 N\n0.404276 0.250000 0.445518 N\n0.095724 0.750000 0.945518 N\n0.595724 0.750000 0.554482 N\n0.438684 0.250000 0.922166 Cl\n0.938684 0.250000 0.577834 Cl\n0.561316 0.750000 0.077834 Cl\n0.061316 0.750000 0.422166 Cl\n0.247584 0.250000 0.224745 Cl\n0.747584 0.250000 0.275255 Cl\n0.752416 0.750000 0.775255 Cl\n0.252416 0.750000 0.724745 Cl\n0.585720 0.250000 0.572925 Cl\n0.085720 0.250000 0.927075 Cl\n0.414280 0.750000 0.427075 Cl\n0.914280 0.750000 0.072925 Cl\n0.430885 0.500314 0.665422 Cl\n0.930885 0.999686 0.834578 Cl\n0.569115 0.000314 0.334578 Cl\n0.069115 0.499686 0.165422 Cl\n0.569115 0.499686 0.334578 Cl\n0.069115 0.000314 0.165422 Cl\n0.430885 0.999686 0.665422 Cl\n0.930885 0.500314 0.834578 Cl\n0.268994 0.000862 0.971528 Cl\n0.768994 0.499138 0.528472 Cl\n0.731006 0.500862 0.028472 Cl\n0.231006 0.999138 0.471528 Cl\n0.731006 0.999138 0.028472 Cl\n0.231006 0.500862 0.471528 Cl\n0.268994 0.499138 0.971528 Cl\n0.768994 0.000862 0.528472 Cl\n0.589629 0.002859 0.824931 Cl\n0.089629 0.497141 0.675069 Cl\n0.410371 0.502859 0.175069 Cl\n0.910371 0.997141 0.324931 Cl\n0.410371 0.997141 0.175069 Cl\n0.910371 0.502859 0.324931 Cl\n0.589629 0.497141 0.824931 Cl\n0.089629 0.002859 0.675069 Cl\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Bi",
"N",
"Cl"
],
"chemical_system": "Bi-Cl-N",
"density": 2.923136704121813,
"density_atomic": 0.03163430725577445,
"volume": 1770.2300084278877,
"volume_molar": 19.03673980058701,
"formula_full": "Bi8 N12 Cl36",
"formula_reduced": "Bi2(NCl3)3",
"formula_anonymous": "A2B3C9",
"energy": -179.31146114,
"energy_per_atom": -3.2019903775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.20746114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.8053898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.878000Z",
"spacegroup": 62
},
{
"id": "mp-1203783",
"created_at": "2022-09-04T14:45:37.684500Z",
"structure_string": "P4 N8 O16 F4\n1.0\n5.726023 0.000000 -0.430830\n0.000000 8.002824 0.000000\n1.329280 0.000000 15.032849\nP N O F\n4 8 16 4\ndirect\n0.728242 0.073066 0.634138 P\n0.271758 0.573066 0.865862 P\n0.271758 0.926934 0.365862 P\n0.728242 0.426934 0.134138 P\n0.647195 0.327821 0.867764 N\n0.352805 0.827821 0.632236 N\n0.352805 0.672179 0.132236 N\n0.647195 0.172179 0.367764 N\n0.128431 0.326442 0.645918 N\n0.871569 0.826442 0.854082 N\n0.871569 0.673558 0.354082 N\n0.128431 0.173558 0.145918 N\n0.671416 0.048033 0.728239 O\n0.328584 0.548033 0.771761 O\n0.328584 0.951967 0.271761 O\n0.671416 0.451967 0.228239 O\n0.648925 0.192923 0.567308 O\n0.351075 0.692923 0.932692 O\n0.351075 0.807077 0.432692 O\n0.648925 0.307077 0.067308 O\n0.086094 0.177592 0.658776 O\n0.913906 0.677592 0.841224 O\n0.913906 0.822408 0.341224 O\n0.086094 0.322408 0.158776 O\n0.987255 0.940960 0.878615 O\n0.012745 0.440960 0.621385 O\n0.012745 0.059040 0.121385 O\n0.987255 0.559040 0.378615 O\n0.147773 0.417911 0.908705 F\n0.852227 0.917911 0.591295 F\n0.852227 0.582089 0.091295 F\n0.147773 0.082089 0.408705 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"P",
"N",
"O",
"F"
],
"chemical_system": "F-N-O-P",
"density": 1.3599671923885737,
"density_atomic": 0.04614583061500168,
"volume": 693.4537654545334,
"volume_molar": 13.050238081622581,
"formula_full": "P4 N8 O16 F4",
"formula_reduced": "PN2O4F",
"formula_anonymous": "ABC2D4",
"energy": -196.52656152,
"energy_per_atom": -6.1414550475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.68656152,
"band_gap": 1.0185999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0038164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.676000Z",
"spacegroup": 14
},
{
"id": "mp-1226683",
"created_at": "2022-09-04T14:45:38.599846Z",
"structure_string": "Ce1 Al1 Ni4\n1.0\n2.557309 -4.429389 0.000000\n2.557309 4.429389 0.000000\n0.000000 0.000000 3.899712\nCe Al Ni\n1 1 4\ndirect\n0.666667 0.333333 0.000000 Ce\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.000000 Ni\n0.662391 0.831196 0.500000 Ni\n0.168804 0.831196 0.500000 Ni\n0.168804 0.337609 0.500000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Ni"
],
"chemical_system": "Al-Ce-Ni",
"density": 7.5534673175461835,
"density_atomic": 0.06791437213407656,
"volume": 88.34654302854777,
"volume_molar": 8.867255296288523,
"formula_full": "Ce1 Al1 Ni4",
"formula_reduced": "CeAlNi4",
"formula_anonymous": "ABC4",
"energy": -35.39324887,
"energy_per_atom": -5.8988748116666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.39324887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.059441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.328000Z",
"spacegroup": 187
},
{
"id": "mp-1179978",
"created_at": "2022-09-04T14:45:36.842801Z",
"structure_string": "Pb2 C2 S2 Br4 N4\n1.0\n6.891701 0.000000 -2.474621\n0.000000 17.278547 0.000000\n-0.333312 0.000000 3.990951\nPb C S Br N\n2 2 2 4 4\ndirect\n0.865122 0.504455 0.752217 Pb\n0.134878 0.004455 0.247783 Pb\n0.544504 0.270291 0.026124 C\n0.455496 0.770291 0.973876 C\n0.095654 0.421456 0.429333 S\n0.904346 0.921456 0.570667 S\n0.917210 0.626088 0.290629 Br\n0.082790 0.126088 0.709371 Br\n0.380087 0.485879 0.561769 Br\n0.619913 0.985879 0.438231 Br\n0.420382 0.304290 0.109368 N\n0.579618 0.804290 0.890632 N\n0.671023 0.237540 0.947881 N\n0.328977 0.737540 0.052119 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Pb",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-N-Pb-S",
"density": 3.1633904681903497,
"density_atomic": 0.03036974710014618,
"volume": 460.9850702356561,
"volume_molar": 19.829407008697192,
"formula_full": "Pb2 C2 S2 Br4 N4",
"formula_reduced": "PbCS(BrN)2",
"formula_anonymous": "ABCD2E2",
"energy": -71.71704817999999,
"energy_per_atom": -5.122646298571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.13704818,
"band_gap": 0.0955,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0055385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.476000Z",
"spacegroup": 4
},
{
"id": "mp-1218059",
"created_at": "2022-09-04T14:45:36.845641Z",
"structure_string": "Sr2 Pr2 Mn4 O12\n1.0\n5.534483 0.000000 0.000000\n0.000000 5.565301 0.000000\n0.000000 0.000000 7.771456\nSr Pr Mn O\n2 2 4 12\ndirect\n0.236046 0.498736 0.500000 Sr\n0.763954 0.998736 0.000000 Sr\n0.721420 0.009224 0.500000 Pr\n0.278580 0.509224 0.000000 Pr\n0.247176 0.000258 0.750275 Mn\n0.752824 0.500258 0.250275 Mn\n0.247176 0.000258 0.249725 Mn\n0.752824 0.500258 0.749725 Mn\n0.753532 0.572559 0.500000 O\n0.263458 0.947835 0.500000 O\n0.736542 0.447835 0.000000 O\n0.246468 0.072559 0.000000 O\n0.972347 0.222190 0.714849 O\n0.485972 0.263375 0.281228 O\n0.514028 0.763375 0.218772 O\n0.027653 0.722190 0.785151 O\n0.514028 0.763375 0.781228 O\n0.027653 0.722190 0.214849 O\n0.972347 0.222190 0.285151 O\n0.485972 0.263375 0.718772 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Pr-Sr",
"density": 6.0269965272775154,
"density_atomic": 0.08355296906635275,
"volume": 239.3691118758114,
"volume_molar": 7.207572426561619,
"formula_full": "Sr2 Pr2 Mn4 O12",
"formula_reduced": "SrPrMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -163.5454675,
"energy_per_atom": -8.177273375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.6294675,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0004482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.133000Z",
"spacegroup": 31
},
{
"id": "mp-984705",
"created_at": "2022-09-04T14:45:36.846905Z",
"structure_string": "Er1 Ru3\n1.0\n-2.010016 2.010016 4.056824\n2.010016 -2.010016 4.056824\n2.010016 2.010016 -4.056824\nEr Ru\n1 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Er",
"Ru"
],
"chemical_system": "Er-Ru",
"density": 11.916121497908476,
"density_atomic": 0.061011935747916066,
"volume": 65.5609423134329,
"volume_molar": 9.870430574243324,
"formula_full": "Er1 Ru3",
"formula_reduced": "ErRu3",
"formula_anonymous": "AB3",
"energy": -31.87171499,
"energy_per_atom": -7.9679287475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.87171499,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4323157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.652000Z",
"spacegroup": 139
},
{
"id": "mp-1209112",
"created_at": "2022-09-04T14:45:36.848297Z",
"structure_string": "Sr8 Eu4 Be4 O20\n1.0\n6.712008 0.000000 0.000000\n0.000000 7.382545 0.000000\n0.000000 0.000000 9.728521\nSr Eu Be O\n8 4 4 20\ndirect\n0.588799 0.522481 0.827057 Sr\n0.411201 0.477519 0.172943 Sr\n0.088799 0.477519 0.672943 Sr\n0.411201 0.022481 0.172943 Sr\n0.911201 0.522481 0.327057 Sr\n0.588799 0.977519 0.827057 Sr\n0.911201 0.977519 0.327057 Sr\n0.088799 0.022481 0.672943 Sr\n0.082612 0.750000 0.977746 Eu\n0.917388 0.250000 0.022254 Eu\n0.582612 0.250000 0.522254 Eu\n0.417388 0.750000 0.477746 Eu\n0.814233 0.750000 0.602013 Be\n0.185767 0.250000 0.397987 Be\n0.314233 0.250000 0.897987 Be\n0.685767 0.750000 0.102013 Be\n0.686734 0.563256 0.565399 O\n0.313266 0.436744 0.434601 O\n0.186734 0.436744 0.934601 O\n0.313266 0.063256 0.434601 O\n0.813266 0.563256 0.065399 O\n0.686734 0.936744 0.565399 O\n0.813266 0.936744 0.065399 O\n0.186734 0.063256 0.934601 O\n0.337850 0.750000 0.707687 O\n0.662150 0.250000 0.292313 O\n0.837850 0.250000 0.792313 O\n0.162150 0.750000 0.207687 O\n0.022712 0.750000 0.510257 O\n0.977288 0.250000 0.489743 O\n0.522712 0.250000 0.989743 O\n0.477288 0.750000 0.010257 O\n0.876322 0.750000 0.771704 O\n0.123678 0.250000 0.228296 O\n0.376322 0.250000 0.728296 O\n0.623678 0.750000 0.271704 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sr",
"Eu",
"Be",
"O"
],
"chemical_system": "Be-Eu-O-Sr",
"density": 5.734816558242617,
"density_atomic": 0.07467876234300905,
"volume": 482.0647647405754,
"volume_molar": 8.064060746400084,
"formula_full": "Sr8 Eu4 Be4 O20",
"formula_reduced": "Sr2EuBeO5",
"formula_anonymous": "ABC2D5",
"energy": -275.84150482,
"energy_per_atom": -7.662264022777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.10150482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.689000Z",
"spacegroup": 62
}
]
}