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_uncorrected&page=11475",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=11473",
"results": [
{
"id": "mp-759874",
"created_at": "2022-09-04T14:46:29.065189Z",
"structure_string": "Li8 Cu8 P16 O48\n1.0\n5.189550 0.000000 0.000000\n0.000000 14.185806 0.000000\n0.000000 3.780425 13.770987\nLi Cu P O\n8 8 16 48\ndirect\n0.295929 0.434781 0.133186 Li\n0.688645 0.936631 0.117616 Li\n0.188645 0.063369 0.382384 Li\n0.795929 0.565219 0.366814 Li\n0.204071 0.434781 0.633186 Li\n0.811355 0.936631 0.617616 Li\n0.311355 0.063369 0.882384 Li\n0.704071 0.565219 0.866814 Li\n0.257494 0.094063 0.138121 Cu\n0.854800 0.612621 0.147024 Cu\n0.354800 0.387379 0.352976 Cu\n0.757494 0.905937 0.361879 Cu\n0.242506 0.094063 0.638121 Cu\n0.645200 0.612621 0.647024 Cu\n0.145200 0.387379 0.852976 Cu\n0.742506 0.905937 0.861879 Cu\n0.700637 0.363014 0.008516 P\n0.289498 0.848657 0.003550 P\n0.831675 0.349732 0.209522 P\n0.669149 0.142408 0.296512 P\n0.169149 0.857592 0.203488 P\n0.331675 0.650268 0.290478 P\n0.789498 0.151343 0.496450 P\n0.799363 0.363014 0.508516 P\n0.200637 0.636986 0.491484 P\n0.210502 0.848657 0.503550 P\n0.668325 0.349732 0.709522 P\n0.830851 0.142408 0.796512 P\n0.330851 0.857592 0.703488 P\n0.168325 0.650268 0.790478 P\n0.710502 0.151343 0.996450 P\n0.299363 0.636986 0.991484 P\n0.854927 0.070306 0.066288 O\n0.768936 0.249178 0.027328 O\n0.421587 0.377705 0.026279 O\n0.882599 0.384961 0.093517 O\n0.178520 0.579000 0.085241 O\n0.574113 0.861959 0.018499 O\n0.813154 0.232563 0.223886 O\n0.401283 0.129456 0.261029 O\n0.074137 0.372617 0.255942 O\n0.579155 0.391910 0.227592 O\n0.136675 0.818881 0.107327 O\n0.851892 0.056952 0.318471 O\n0.351892 0.943048 0.181529 O\n0.636675 0.181119 0.392673 O\n0.079155 0.608090 0.272408 O\n0.574137 0.627383 0.244058 O\n0.901283 0.870544 0.238971 O\n0.313154 0.767437 0.276114 O\n0.074113 0.138041 0.481501 O\n0.678520 0.421000 0.414759 O\n0.645073 0.070306 0.566288 O\n0.382599 0.615039 0.406483 O\n0.731064 0.249178 0.527328 O\n0.921587 0.622295 0.473721 O\n0.078413 0.377705 0.526279 O\n0.268936 0.750822 0.472672 O\n0.617401 0.384961 0.593517 O\n0.354927 0.929694 0.433712 O\n0.321480 0.579000 0.585241 O\n0.925887 0.861959 0.518499 O\n0.686846 0.232563 0.723886 O\n0.098717 0.129456 0.761029 O\n0.425863 0.372617 0.755942 O\n0.920845 0.391910 0.727592 O\n0.363325 0.818881 0.607327 O\n0.648108 0.056952 0.818471 O\n0.148108 0.943048 0.681529 O\n0.863325 0.181119 0.892673 O\n0.420845 0.608090 0.772408 O\n0.925863 0.627383 0.744058 O\n0.598717 0.870544 0.738971 O\n0.186846 0.767437 0.776114 O\n0.425887 0.138041 0.981501 O\n0.821480 0.421000 0.914759 O\n0.117401 0.615039 0.906483 O\n0.578413 0.622295 0.973721 O\n0.231064 0.750822 0.972672 O\n0.145073 0.929694 0.933712 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.9932651941211694,
"density_atomic": 0.07891166406714602,
"volume": 1013.7918259071045,
"volume_molar": 7.631496346187498,
"formula_full": "Li8 Cu8 P16 O48",
"formula_reduced": "LiCu(PO3)2",
"formula_anonymous": "ABC2D6",
"energy": -554.05227501,
"energy_per_atom": -6.925653437625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.07627501,
"band_gap": 1.3489000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.135000Z",
"spacegroup": 14
},
{
"id": "mp-1197401",
"created_at": "2022-09-04T14:47:17.511980Z",
"structure_string": "K8 B20 H8 O38\n1.0\n3.478290 9.195495 0.000000\n-3.478290 9.195495 0.000000\n0.000000 1.337255 13.408594\nK B H O\n8 20 8 38\ndirect\n0.075720 0.803005 0.933252 K\n0.196995 0.924280 0.566748 K\n0.924280 0.196995 0.066748 K\n0.803005 0.075720 0.433252 K\n0.822039 0.611939 0.152930 K\n0.388061 0.177961 0.347070 K\n0.177961 0.388061 0.847070 K\n0.611939 0.822039 0.652930 K\n0.930142 0.233814 0.810354 B\n0.766186 0.069858 0.689646 B\n0.069858 0.766186 0.189646 B\n0.233814 0.930142 0.310354 B\n0.631248 0.297106 0.829256 B\n0.702894 0.368752 0.670744 B\n0.368752 0.702894 0.170744 B\n0.297106 0.631248 0.329256 B\n0.509033 0.275876 0.996704 B\n0.724124 0.490967 0.503296 B\n0.490967 0.724124 0.003296 B\n0.275876 0.509033 0.496704 B\n0.375498 0.178148 0.098374 B\n0.821852 0.624502 0.401626 B\n0.624502 0.821852 0.901626 B\n0.178148 0.375498 0.598374 B\n0.706064 0.035041 0.145581 B\n0.964959 0.293936 0.354419 B\n0.293936 0.964959 0.854419 B\n0.035041 0.706064 0.645581 B\n0.592224 0.281671 0.222262 H\n0.718329 0.407776 0.277738 H\n0.407776 0.718329 0.777738 H\n0.281671 0.592224 0.722262 H\n0.259351 0.084330 0.153826 H\n0.915670 0.740649 0.346174 H\n0.740649 0.915670 0.846174 H\n0.084330 0.259351 0.653826 H\n0.693560 0.116566 0.787614 O\n0.883434 0.306440 0.712386 O\n0.306440 0.883434 0.212386 O\n0.116566 0.693560 0.287614 O\n0.910661 0.819406 0.147259 O\n0.180594 0.089339 0.352741 O\n0.089339 0.180594 0.852741 O\n0.819406 0.910661 0.647259 O\n0.818762 0.218534 0.868115 O\n0.781466 0.181238 0.631885 O\n0.181238 0.781466 0.131885 O\n0.218534 0.818762 0.368115 O\n0.546033 0.453967 0.750000 O\n0.453967 0.546033 0.250000 O\n0.476775 0.378104 0.909445 O\n0.621896 0.523225 0.590555 O\n0.523225 0.621896 0.090555 O\n0.378104 0.476775 0.409445 O\n0.340717 0.315953 0.029862 O\n0.684047 0.659283 0.470138 O\n0.659283 0.684047 0.970138 O\n0.315953 0.340717 0.529862 O\n0.221126 0.197208 0.110956 O\n0.802792 0.778874 0.389044 O\n0.778874 0.802792 0.889044 O\n0.197208 0.221126 0.610956 O\n0.552403 0.033462 0.149856 O\n0.966538 0.447597 0.350144 O\n0.447597 0.966538 0.850144 O\n0.033462 0.552403 0.649856 O\n0.675274 0.135666 0.232407 O\n0.864334 0.324726 0.267593 O\n0.324726 0.864334 0.767593 O\n0.135666 0.675274 0.732407 O\n0.683579 0.141582 0.049880 O\n0.858418 0.316421 0.450120 O\n0.316421 0.858418 0.950120 O\n0.141582 0.683579 0.549880 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"O"
],
"chemical_system": "B-H-K-O",
"density": 2.216758175655107,
"density_atomic": 0.08627353282434361,
"volume": 857.7369858107814,
"volume_molar": 6.9802876535279035,
"formula_full": "K8 B20 H8 O38",
"formula_reduced": "K4B10H4O19",
"formula_anonymous": "A4B4C10D19",
"energy": -547.19467152,
"energy_per_atom": -7.394522588108108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.08867152,
"band_gap": 5.1432,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033533,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.102000Z",
"spacegroup": 15
},
{
"id": "mp-1250522",
"created_at": "2022-09-04T14:47:58.417641Z",
"structure_string": "Ca4 Cr8 Si12 O48\n1.0\n-5.897543 5.897543 6.088879\n5.897543 -5.897543 6.088879\n5.897543 5.897543 -6.088879\nCa Cr Si O\n4 8 12 48\ndirect\n0.500000 0.000000 0.500000 Ca\n0.750000 0.750000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.250000 0.250000 0.000000 Ca\n0.375000 0.625000 0.750000 Cr\n0.375000 0.625000 0.250000 Cr\n0.875000 0.625000 0.750000 Cr\n0.875000 0.625000 0.250000 Cr\n0.875000 0.125000 0.750000 Cr\n0.375000 0.125000 0.250000 Cr\n0.875000 0.125000 0.250000 Cr\n0.375000 0.125000 0.750000 Cr\n0.249183 0.875000 0.874183 Si\n0.500817 0.375000 0.625817 Si\n0.000000 0.000000 0.000000 Si\n0.625000 0.250817 0.125817 Si\n0.250000 0.750000 0.500000 Si\n0.125000 0.499183 0.874183 Si\n0.000817 0.375000 0.125817 Si\n0.125000 0.999183 0.374183 Si\n0.625000 0.750817 0.625817 Si\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.749183 0.875000 0.374183 Si\n0.765483 0.927072 0.244049 O\n0.268587 0.625673 0.062197 O\n0.291685 0.738357 0.357640 O\n0.566977 0.822928 0.338411 O\n0.375673 0.813476 0.857086 O\n0.563476 0.206390 0.937803 O\n0.874327 0.231413 0.937803 O\n0.958315 0.815955 0.946671 O\n0.956390 0.518587 0.142914 O\n0.677072 0.933023 0.661589 O\n0.684045 0.541685 0.053329 O\n0.488357 0.630716 0.946671 O\n0.978566 0.816977 0.244049 O\n0.761643 0.208315 0.642360 O\n0.572928 0.734517 0.755951 O\n0.565955 0.119284 0.357640 O\n0.271434 0.015483 0.338411 O\n0.683023 0.521434 0.755951 O\n0.484517 0.228566 0.661589 O\n0.793610 0.731413 0.357086 O\n0.686524 0.124327 0.142914 O\n0.869284 0.011643 0.053329 O\n0.380716 0.934045 0.642360 O\n0.293610 0.936524 0.062197 O\n0.984517 0.322928 0.255951 O\n0.481413 0.624327 0.437803 O\n0.458315 0.511643 0.142360 O\n0.183023 0.427072 0.161589 O\n0.374327 0.436524 0.642914 O\n0.186524 0.043610 0.562197 O\n0.875673 0.018587 0.562197 O\n0.791685 0.434045 0.553329 O\n0.456390 0.313476 0.437803 O\n0.369284 0.315955 0.857640 O\n0.880716 0.238357 0.446671 O\n0.063476 0.125673 0.357086 O\n0.768587 0.706390 0.642914 O\n0.265483 0.021434 0.838411 O\n0.066977 0.728566 0.744049 O\n0.478566 0.234517 0.161589 O\n0.184045 0.130716 0.142360 O\n0.177072 0.515483 0.744049 O\n0.988357 0.041685 0.857640 O\n0.771434 0.433023 0.255951 O\n0.261643 0.619284 0.553329 O\n0.065955 0.708315 0.446671 O\n0.072928 0.316977 0.838411 O\n0.981413 0.543610 0.857086 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"Si",
"O"
],
"chemical_system": "Ca-Cr-O-Si",
"density": 3.2957105361127734,
"density_atomic": 0.08499491212561143,
"volume": 847.1095292573908,
"volume_molar": 7.085295589340759,
"formula_full": "Ca4 Cr8 Si12 O48",
"formula_reduced": "CaCr2(SiO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -570.06209954,
"energy_per_atom": -7.917529160277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.09409954,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0009759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.629000Z",
"spacegroup": 142
},
{
"id": "mp-1228003",
"created_at": "2022-09-04T14:45:04.856319Z",
"structure_string": "Ca12 Al8 Si8 O48\n1.0\n-6.153608 6.153608 6.040096\n6.153608 -6.153608 6.040096\n6.153608 6.153608 -6.040096\nCa Al Si O\n12 8 8 48\ndirect\n0.000000 0.500000 0.500000 Ca\n0.750000 0.750000 0.000000 Ca\n0.375000 0.752296 0.877296 Ca\n0.875000 0.497704 0.122704 Ca\n0.747704 0.125000 0.122704 Ca\n0.002296 0.625000 0.877296 Ca\n0.250000 0.250000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.875000 0.997704 0.622704 Ca\n0.375000 0.252296 0.377296 Ca\n0.502296 0.625000 0.377296 Ca\n0.247704 0.125000 0.622704 Ca\n0.125000 0.375000 0.750000 Al\n0.625000 0.375000 0.250000 Al\n0.625000 0.875000 0.750000 Al\n0.125000 0.875000 0.250000 Al\n0.125000 0.875000 0.750000 Al\n0.625000 0.875000 0.250000 Al\n0.125000 0.375000 0.250000 Al\n0.625000 0.375000 0.750000 Al\n0.375000 0.003844 0.128844 Si\n0.875000 0.246156 0.871156 Si\n0.996156 0.125000 0.371156 Si\n0.753844 0.625000 0.628844 Si\n0.875000 0.746156 0.371156 Si\n0.375000 0.503844 0.628844 Si\n0.253844 0.625000 0.128844 Si\n0.496156 0.125000 0.871156 Si\n0.498179 0.444909 0.175052 O\n0.269857 0.323126 0.824948 O\n0.251821 0.926874 0.446731 O\n0.480143 0.805091 0.553269 O\n0.012315 0.262432 0.823832 O\n0.737685 0.061517 0.750117 O\n0.311400 0.987568 0.249883 O\n0.438600 0.188483 0.176168 O\n0.720351 0.770728 0.646432 O\n0.625704 0.479272 0.449622 O\n0.124296 0.073919 0.353568 O\n0.029649 0.176082 0.550378 O\n0.751821 0.305091 0.324948 O\n0.980143 0.426874 0.675052 O\n0.998179 0.823126 0.053269 O\n0.769857 0.944909 0.946731 O\n0.237685 0.487568 0.676168 O\n0.512315 0.688483 0.749883 O\n0.938600 0.762432 0.250117 O\n0.811400 0.561517 0.323832 O\n0.529649 0.979272 0.853568 O\n0.624296 0.270728 0.050378 O\n0.125704 0.676081 0.146432 O\n0.220351 0.573919 0.949622 O\n0.520728 0.970351 0.146432 O\n0.229272 0.875704 0.949622 O\n0.823919 0.374296 0.853568 O\n0.926082 0.279649 0.050378 O\n0.194909 0.748179 0.675052 O\n0.073126 0.519857 0.324948 O\n0.676874 0.501821 0.946731 O\n0.555091 0.730143 0.053269 O\n0.012432 0.262315 0.323832 O\n0.811517 0.987685 0.250117 O\n0.737568 0.561400 0.749883 O\n0.938483 0.688600 0.676168 O\n0.729272 0.779649 0.353568 O\n0.020728 0.874296 0.550378 O\n0.426082 0.375704 0.646432 O\n0.323919 0.470351 0.449622 O\n0.055091 0.001821 0.824948 O\n0.176874 0.230143 0.175052 O\n0.573126 0.248179 0.553269 O\n0.694909 0.019857 0.446731 O\n0.237568 0.487685 0.176168 O\n0.438483 0.762315 0.249883 O\n0.512432 0.188600 0.750117 O\n0.311517 0.061400 0.823832 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.0664033808118285,
"density_atomic": 0.08307112755916855,
"volume": 914.8786375370667,
"volume_molar": 7.249378859954257,
"formula_full": "Ca12 Al8 Si8 O48",
"formula_reduced": "Ca3Al2(SiO6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -554.08512266,
"energy_per_atom": -7.290593719210527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.10912266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9965276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.416000Z",
"spacegroup": 142
},
{
"id": "mp-707985",
"created_at": "2022-09-04T14:45:24.548514Z",
"structure_string": "K6 Na6 Te2 P12 H12 O48\n1.0\n5.637030 9.154167 0.000000\n-5.637030 9.154167 0.000000\n0.000000 5.994880 10.915422\nK Na Te P H O\n6 6 2 12 12 48\ndirect\n0.848764 0.734921 0.246928 K\n0.734921 0.848764 0.746928 K\n0.628527 0.371473 0.250000 K\n0.371473 0.628527 0.750000 K\n0.265079 0.151236 0.253072 K\n0.151236 0.265079 0.753072 K\n0.461429 0.753109 0.242947 Na\n0.080316 0.919684 0.250000 Na\n0.753109 0.461429 0.742947 Na\n0.246891 0.538571 0.257053 Na\n0.919684 0.080316 0.750000 Na\n0.538571 0.246891 0.757053 Na\n0.000000 0.500000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.663553 0.010264 0.021018 P\n0.688700 0.487562 0.480814 P\n0.010264 0.663553 0.521018 P\n0.824849 0.181502 0.484490 P\n0.487562 0.688700 0.980814 P\n0.181502 0.824849 0.984490 P\n0.818498 0.175151 0.015510 P\n0.512438 0.311300 0.019186 P\n0.175151 0.818498 0.515510 P\n0.989736 0.336447 0.478982 P\n0.311300 0.512438 0.519186 P\n0.336447 0.989736 0.978982 P\n0.514463 0.824935 0.411359 H\n0.826895 0.766227 0.003061 H\n0.004025 0.221917 0.069491 H\n0.824935 0.514463 0.911359 H\n0.766227 0.826895 0.503061 H\n0.778083 0.995975 0.430509 H\n0.221917 0.004025 0.569491 H\n0.233773 0.173105 0.496939 H\n0.175065 0.485537 0.088641 H\n0.995975 0.778083 0.930509 H\n0.173105 0.233773 0.996939 H\n0.485537 0.175065 0.588641 H\n0.734405 0.920061 0.440259 O\n0.495234 0.930310 0.375286 O\n0.859710 0.479554 0.434600 O\n0.920061 0.734405 0.940259 O\n0.650175 0.865175 0.101060 O\n0.616396 0.618843 0.393457 O\n0.973919 0.216228 0.439965 O\n0.822547 0.510354 0.111901 O\n0.710722 0.344484 0.447519 O\n0.216425 0.884146 0.379395 O\n0.294821 0.960964 0.115253 O\n0.930310 0.495234 0.875286 O\n0.479554 0.859710 0.934600 O\n0.865175 0.650175 0.601060 O\n0.843598 0.103610 0.399353 O\n0.618843 0.616396 0.893457 O\n0.463137 0.633400 0.116821 O\n0.216228 0.973919 0.939965 O\n0.366600 0.536863 0.383179 O\n0.896390 0.156402 0.100647 O\n0.510354 0.822547 0.611901 O\n0.344484 0.710722 0.947519 O\n0.884146 0.216425 0.879395 O\n0.960964 0.294821 0.615253 O\n0.039036 0.705179 0.384747 O\n0.115854 0.783575 0.120605 O\n0.655516 0.289278 0.052481 O\n0.489646 0.177453 0.388099 O\n0.103610 0.843598 0.899353 O\n0.633400 0.463137 0.616821 O\n0.783772 0.026081 0.060035 O\n0.536863 0.366600 0.883179 O\n0.381157 0.383604 0.106543 O\n0.156402 0.896390 0.600647 O\n0.134825 0.349825 0.398940 O\n0.520446 0.140290 0.065400 O\n0.069690 0.504766 0.124714 O\n0.705179 0.039036 0.884747 O\n0.783575 0.115854 0.620605 O\n0.289278 0.655516 0.552481 O\n0.177453 0.489646 0.888099 O\n0.026081 0.783772 0.560035 O\n0.383604 0.381157 0.606543 O\n0.349825 0.134825 0.898940 O\n0.079939 0.265595 0.059741 O\n0.140290 0.520446 0.565400 O\n0.504766 0.069690 0.624714 O\n0.265595 0.079939 0.559741 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
"K",
"Na",
"Te",
"P",
"H",
"O"
],
"chemical_system": "H-K-Na-O-P-Te",
"density": 2.6230255141240066,
"density_atomic": 0.07634115878830534,
"volume": 1126.5220670605577,
"volume_molar": 7.888458671028881,
"formula_full": "K6 Na6 Te2 P12 H12 O48",
"formula_reduced": "K3Na3TeP6(HO4)6",
"formula_anonymous": "AB3C3D6E6F24",
"energy": -554.13481543,
"energy_per_atom": -6.443428086395349,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.15881543,
"band_gap": 3.1763,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0053305,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.432000Z",
"spacegroup": 15
},
{
"id": "mp-780049",
"created_at": "2022-09-04T14:41:26.255108Z",
"structure_string": "Lu2 Ta14 O38\n1.0\n3.124031 -5.410980 0.000000\n3.124031 5.410980 0.000000\n0.000000 0.000000 20.039688\nLu Ta O\n2 14 38\ndirect\n0.666667 0.333333 0.000000 Lu\n0.666667 0.333333 0.500000 Lu\n0.693733 0.027536 0.344834 Ta\n0.693733 0.027536 0.155166 Ta\n0.972464 0.306267 0.844834 Ta\n0.972464 0.306267 0.655166 Ta\n0.693733 0.666197 0.844834 Ta\n0.693733 0.666197 0.655166 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.972464 0.666197 0.155166 Ta\n0.972464 0.666197 0.344834 Ta\n0.333803 0.306267 0.155166 Ta\n0.333803 0.306267 0.344834 Ta\n0.333803 0.027536 0.844834 Ta\n0.333803 0.027536 0.655166 Ta\n0.332867 0.418910 0.653055 O\n0.332867 0.418910 0.846945 O\n0.376345 0.293210 0.250000 O\n0.581090 0.667133 0.346945 O\n0.581090 0.667133 0.153055 O\n0.376345 0.083135 0.750000 O\n0.332867 0.913957 0.153055 O\n0.332867 0.913957 0.346945 O\n0.706790 0.623655 0.750000 O\n0.666667 0.333333 0.130514 O\n0.666667 0.333333 0.869486 O\n0.666667 0.333333 0.630514 O\n0.666667 0.333333 0.369486 O\n0.916865 0.623655 0.250000 O\n0.581090 0.913957 0.653055 O\n0.581090 0.913957 0.846945 O\n0.706790 0.083135 0.250000 O\n0.759903 0.053188 0.054879 O\n0.759903 0.053188 0.445121 O\n0.086043 0.667133 0.653055 O\n0.086043 0.667133 0.846945 O\n0.916865 0.293210 0.750000 O\n0.946812 0.240097 0.945121 O\n0.946812 0.240097 0.554879 O\n0.086043 0.418910 0.346945 O\n0.086043 0.418910 0.153055 O\n0.759903 0.706715 0.554879 O\n0.759903 0.706715 0.945121 O\n0.000000 0.000000 0.334139 O\n0.000000 0.000000 0.834139 O\n0.000000 0.000000 0.665861 O\n0.000000 0.000000 0.165861 O\n0.946812 0.706715 0.054879 O\n0.946812 0.706715 0.445121 O\n0.293285 0.240097 0.054879 O\n0.293285 0.240097 0.445121 O\n0.293285 0.053188 0.945121 O\n0.293285 0.053188 0.554879 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Lu",
"Ta",
"O"
],
"chemical_system": "Lu-O-Ta",
"density": 8.556759244248592,
"density_atomic": 0.07970426202157518,
"volume": 677.5045478168121,
"volume_molar": 7.555606949061098,
"formula_full": "Lu2 Ta14 O38",
"formula_reduced": "LuTa7O19",
"formula_anonymous": "AB7C19",
"energy": -547.26544492,
"energy_per_atom": -10.134545276296297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.15944492,
"band_gap": 3.1931,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.024764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.229000Z",
"spacegroup": 188
},
{
"id": "mp-5680",
"created_at": "2022-09-04T14:47:15.586643Z",
"structure_string": "Ca8 P16 O48\n1.0\n7.835703 0.000000 0.000000\n0.000000 7.120801 0.000000\n0.000000 0.116077 17.219961\nCa P O\n8 16 48\ndirect\n0.867639 0.015800 0.170315 Ca\n0.367639 0.984200 0.329685 Ca\n0.132361 0.984200 0.829685 Ca\n0.632361 0.015800 0.670315 Ca\n0.384512 0.474345 0.396972 Ca\n0.884512 0.525655 0.103028 Ca\n0.615488 0.525655 0.603028 Ca\n0.115488 0.474345 0.896972 Ca\n0.700351 0.138666 0.462283 P\n0.200351 0.861334 0.037717 P\n0.299649 0.861334 0.537717 P\n0.799649 0.138666 0.962283 P\n0.998426 0.627427 0.305963 P\n0.498426 0.372573 0.194037 P\n0.001574 0.372573 0.694037 P\n0.501574 0.627427 0.805963 P\n0.988679 0.218600 0.353095 P\n0.488679 0.781400 0.146905 P\n0.011321 0.781400 0.646905 P\n0.511321 0.218600 0.853095 P\n0.788303 0.733231 0.911665 P\n0.288303 0.266769 0.588335 P\n0.211697 0.266769 0.088335 P\n0.711697 0.733231 0.411665 P\n0.162138 0.423547 0.033340 O\n0.662138 0.576453 0.466660 O\n0.837862 0.576453 0.966660 O\n0.337862 0.423547 0.533340 O\n0.588668 0.759260 0.345071 O\n0.088668 0.240740 0.154929 O\n0.411332 0.240740 0.654929 O\n0.911332 0.759260 0.845071 O\n0.555763 0.179669 0.406857 O\n0.055763 0.820331 0.093143 O\n0.444237 0.820331 0.593143 O\n0.944237 0.179669 0.906857 O\n0.571180 0.063361 0.801787 O\n0.071180 0.936639 0.698213 O\n0.428820 0.936639 0.198213 O\n0.928820 0.063361 0.301787 O\n0.558798 0.410456 0.809671 O\n0.058798 0.589544 0.690329 O\n0.239693 0.082583 0.037555 O\n0.941202 0.410456 0.309671 O\n0.326745 0.220894 0.878024 O\n0.826745 0.779106 0.621976 O\n0.673255 0.779106 0.121976 O\n0.173255 0.220894 0.378024 O\n0.622662 0.228332 0.931942 O\n0.122662 0.771668 0.568058 O\n0.377338 0.771668 0.068058 O\n0.877338 0.228332 0.431942 O\n0.739693 0.917417 0.462445 O\n0.903733 0.705908 0.382476 O\n0.260307 0.082583 0.537555 O\n0.760307 0.917417 0.962445 O\n0.681278 0.193483 0.545678 O\n0.181278 0.806517 0.954322 O\n0.318722 0.806517 0.454322 O\n0.818722 0.193483 0.045678 O\n0.314144 0.653140 0.821171 O\n0.814144 0.346860 0.678829 O\n0.685856 0.346860 0.178829 O\n0.185856 0.653140 0.321171 O\n0.575875 0.699298 0.731397 O\n0.075875 0.300702 0.768603 O\n0.424125 0.300702 0.268603 O\n0.924125 0.699298 0.231397 O\n0.596267 0.705908 0.882476 O\n0.096267 0.294092 0.617524 O\n0.403733 0.294092 0.117524 O\n0.441202 0.589544 0.190329 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ca",
"P",
"O"
],
"chemical_system": "Ca-O-P",
"density": 2.7378735198088937,
"density_atomic": 0.07493651941568495,
"volume": 960.8132398117451,
"volume_molar": 8.036323019747174,
"formula_full": "Ca8 P16 O48",
"formula_reduced": "Ca(PO3)2",
"formula_anonymous": "AB2C6",
"energy": -554.13609657,
"energy_per_atom": -7.6963346745833325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.16009657,
"band_gap": 5.4485,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001436,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.942000Z",
"spacegroup": 14
},
{
"id": "mp-759441",
"created_at": "2022-09-04T14:46:36.496915Z",
"structure_string": "Li8 Cu8 P16 O48\n1.0\n5.275062 0.000000 0.000000\n0.000000 14.209533 0.000000\n0.000000 4.166532 13.850071\nLi Cu P O\n8 8 16 48\ndirect\n0.218633 0.153949 0.083799 Li\n0.857017 0.161865 0.620546 Li\n0.357017 0.338135 0.379454 Li\n0.718633 0.346051 0.916201 Li\n0.281367 0.653949 0.083799 Li\n0.642983 0.661865 0.620546 Li\n0.142983 0.838135 0.379454 Li\n0.781367 0.846051 0.916201 Li\n0.313253 0.113035 0.446999 Cu\n0.673800 0.098619 0.946302 Cu\n0.173800 0.401381 0.053698 Cu\n0.813253 0.386965 0.553001 Cu\n0.186747 0.613035 0.446999 Cu\n0.826200 0.598619 0.946302 Cu\n0.326200 0.901381 0.053698 Cu\n0.686747 0.886965 0.553001 Cu\n0.717064 0.006425 0.358411 P\n0.263324 0.000278 0.851127 P\n0.825363 0.213432 0.341243 P\n0.658567 0.297350 0.136714 P\n0.158567 0.202650 0.863286 P\n0.325363 0.286568 0.658757 P\n0.763324 0.499722 0.148873 P\n0.782936 0.506425 0.358411 P\n0.217064 0.493575 0.641589 P\n0.236676 0.500278 0.851127 P\n0.674637 0.713432 0.341243 P\n0.841433 0.797350 0.136714 P\n0.341433 0.702650 0.863286 P\n0.174637 0.786568 0.658757 P\n0.736676 0.999722 0.148873 P\n0.282936 0.993575 0.641589 P\n0.876461 0.078760 0.072425 O\n0.803398 0.021671 0.248107 O\n0.436814 0.020800 0.365027 O\n0.879854 0.096183 0.376546 O\n0.156029 0.086232 0.579939 O\n0.543798 0.012924 0.862891 O\n0.825805 0.232410 0.225159 O\n0.403406 0.253105 0.132182 O\n0.050070 0.262098 0.369804 O\n0.564855 0.229196 0.375770 O\n0.110804 0.103114 0.831761 O\n0.831626 0.318759 0.049884 O\n0.331626 0.181241 0.950116 O\n0.610804 0.396886 0.168239 O\n0.064855 0.270804 0.624230 O\n0.550070 0.237902 0.630196 O\n0.903406 0.246895 0.867818 O\n0.325805 0.267590 0.774841 O\n0.043798 0.487076 0.137109 O\n0.656029 0.413768 0.420061 O\n0.623539 0.578760 0.072425 O\n0.379854 0.403817 0.623454 O\n0.696602 0.521671 0.248107 O\n0.936814 0.479200 0.634973 O\n0.063186 0.520800 0.365027 O\n0.303398 0.478329 0.751893 O\n0.620146 0.596183 0.376546 O\n0.376461 0.421240 0.927575 O\n0.343971 0.586232 0.579939 O\n0.956202 0.512924 0.862891 O\n0.674195 0.732410 0.225159 O\n0.096594 0.753105 0.132182 O\n0.449930 0.762098 0.369804 O\n0.935145 0.729196 0.375770 O\n0.389196 0.603114 0.831761 O\n0.668374 0.818759 0.049884 O\n0.168374 0.681241 0.950116 O\n0.889196 0.896886 0.168239 O\n0.435145 0.770804 0.624230 O\n0.949930 0.737902 0.630196 O\n0.596594 0.746895 0.867818 O\n0.174195 0.767590 0.774841 O\n0.456202 0.987076 0.137109 O\n0.843971 0.913768 0.420061 O\n0.120146 0.903817 0.623454 O\n0.563186 0.979200 0.634973 O\n0.196602 0.978329 0.751893 O\n0.123539 0.921240 0.927575 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.923038985978972,
"density_atomic": 0.07706028552691159,
"volume": 1038.1482426776342,
"volume_molar": 7.81484355893919,
"formula_full": "Li8 Cu8 P16 O48",
"formula_reduced": "LiCu(PO3)2",
"formula_anonymous": "ABC2D6",
"energy": -554.14856048,
"energy_per_atom": -6.9268570060000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.17256048,
"band_gap": 1.5001000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.818000Z",
"spacegroup": 14
},
{
"id": "mp-29053",
"created_at": "2022-09-04T14:43:55.561350Z",
"structure_string": "K6 Mo28 O44\n1.0\n9.913369 0.000000 0.000000\n0.000000 10.574312 0.000000\n0.000000 2.672406 11.269284\nK Mo O\n6 28 44\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.026620 0.947308 0.328730 K\n0.526620 0.552692 0.671270 K\n0.973380 0.052692 0.671270 K\n0.473380 0.447308 0.328730 K\n0.368235 0.863090 0.146408 Mo\n0.868235 0.636910 0.853592 Mo\n0.631765 0.136910 0.853592 Mo\n0.131765 0.363090 0.146408 Mo\n0.368872 0.098751 0.285840 Mo\n0.868872 0.401249 0.714160 Mo\n0.631128 0.901249 0.714160 Mo\n0.131128 0.598751 0.285840 Mo\n0.642731 0.759960 0.289046 Mo\n0.142731 0.740040 0.710954 Mo\n0.357269 0.240040 0.710954 Mo\n0.857269 0.259960 0.289046 Mo\n0.360313 0.166469 0.999701 Mo\n0.860313 0.333531 0.000299 Mo\n0.639687 0.833531 0.000299 Mo\n0.139687 0.666469 0.999701 Mo\n0.371461 0.785196 0.431595 Mo\n0.871461 0.714804 0.568405 Mo\n0.628539 0.214804 0.568405 Mo\n0.128539 0.285196 0.431595 Mo\n0.363588 0.935937 0.861420 Mo\n0.863588 0.564063 0.138580 Mo\n0.636412 0.064063 0.138580 Mo\n0.136412 0.435937 0.861420 Mo\n0.358447 0.020034 0.573532 Mo\n0.858447 0.479966 0.426468 Mo\n0.641553 0.979966 0.426468 Mo\n0.141553 0.520034 0.573532 Mo\n0.760538 0.673422 0.996288 O\n0.260538 0.826578 0.003712 O\n0.239462 0.326578 0.003712 O\n0.739462 0.173422 0.996288 O\n0.767307 0.597965 0.291556 O\n0.267307 0.902035 0.708444 O\n0.232693 0.402035 0.708444 O\n0.732693 0.097965 0.291556 O\n0.253360 0.676947 0.569919 O\n0.753360 0.823053 0.430081 O\n0.746640 0.323053 0.430081 O\n0.246640 0.176947 0.569919 O\n0.502382 0.874531 0.557648 O\n0.002382 0.625469 0.442352 O\n0.497618 0.125469 0.442352 O\n0.997618 0.374531 0.557648 O\n0.516943 0.798076 0.859920 O\n0.016943 0.701924 0.140080 O\n0.483057 0.201924 0.140080 O\n0.983057 0.298076 0.859920 O\n0.476270 0.274869 0.852832 O\n0.976270 0.225131 0.147168 O\n0.523730 0.725131 0.147168 O\n0.023730 0.774869 0.852832 O\n0.241589 0.609188 0.856792 O\n0.741589 0.890812 0.143208 O\n0.758411 0.390812 0.143208 O\n0.258411 0.109188 0.856792 O\n0.485283 0.334543 0.571410 O\n0.985283 0.165457 0.428590 O\n0.514717 0.665457 0.428590 O\n0.014717 0.834543 0.571410 O\n0.723681 0.037896 0.568820 O\n0.223681 0.462104 0.431180 O\n0.276319 0.962104 0.431180 O\n0.776319 0.537896 0.568820 O\n0.759012 0.743173 0.703808 O\n0.259012 0.756827 0.296192 O\n0.240988 0.256827 0.296192 O\n0.740988 0.243173 0.703808 O\n0.263171 0.038143 0.148844 O\n0.763171 0.461857 0.851156 O\n0.736829 0.961857 0.851156 O\n0.236829 0.538143 0.148844 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"K",
"Mo",
"O"
],
"chemical_system": "K-Mo-O",
"density": 5.095342979908356,
"density_atomic": 0.06602750497229844,
"volume": 1181.3258737055803,
"volume_molar": 9.120654737032035,
"formula_full": "K6 Mo28 O44",
"formula_reduced": "K3(Mo7O11)2",
"formula_anonymous": "A3B14C22",
"energy": -641.06946182,
"energy_per_atom": -8.218839254102564,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.18546182,
"band_gap": 0.0358,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9935201,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.824000Z",
"spacegroup": 14
},
{
"id": "mp-566593",
"created_at": "2022-09-04T14:45:21.347479Z",
"structure_string": "Li12 Mn6 Sn18 O48\n1.0\n5.393321 -9.340916 0.000000\n5.393321 9.340916 0.000000\n0.000000 0.000000 10.076087\nLi Mn Sn O\n12 6 18 48\ndirect\n0.982698 0.982698 0.719984 Li\n0.017302 0.017302 0.219984 Li\n0.665318 0.164749 0.993682 Li\n0.334682 0.835251 0.493682 Li\n0.303998 0.664780 0.223368 Li\n0.833578 0.833578 0.495201 Li\n0.835251 0.334682 0.493682 Li\n0.335220 0.696002 0.723368 Li\n0.164749 0.665318 0.993682 Li\n0.696002 0.335220 0.723368 Li\n0.664780 0.303998 0.223368 Li\n0.166422 0.166422 0.995201 Li\n0.000786 0.666719 0.313096 Mn\n0.666719 0.000786 0.313096 Mn\n0.666747 0.666747 0.814023 Mn\n0.333253 0.333253 0.314023 Mn\n0.999214 0.333281 0.813096 Mn\n0.333281 0.999214 0.813096 Mn\n0.321206 0.492588 0.999675 Sn\n0.492588 0.321206 0.999675 Sn\n0.329920 0.329920 0.720573 Sn\n0.670080 0.670080 0.220573 Sn\n0.507412 0.678794 0.499675 Sn\n0.160663 0.986576 0.500157 Sn\n0.504446 0.161824 0.502138 Sn\n0.678794 0.507412 0.499675 Sn\n0.332993 0.997242 0.221171 Sn\n0.997242 0.332993 0.221171 Sn\n0.986576 0.160663 0.500157 Sn\n0.839337 0.013424 0.000157 Sn\n0.161824 0.504446 0.502138 Sn\n0.495554 0.838176 0.002138 Sn\n0.838176 0.495554 0.002138 Sn\n0.667007 0.002758 0.721171 Sn\n0.002758 0.667007 0.721171 Sn\n0.013424 0.839337 0.000157 Sn\n0.851357 0.670002 0.875145 O\n0.333145 0.004574 0.605918 O\n0.183606 0.854174 0.364865 O\n0.661289 0.661289 0.608794 O\n0.487832 0.012901 0.363112 O\n0.659247 0.810497 0.361002 O\n0.664442 0.496790 0.112729 O\n0.996622 0.165340 0.119486 O\n0.663373 0.333766 0.404289 O\n0.003025 0.003025 0.403335 O\n0.666855 0.995426 0.105918 O\n0.333766 0.663373 0.404289 O\n0.340753 0.189503 0.861002 O\n0.830900 0.504981 0.619830 O\n0.670002 0.851357 0.875145 O\n0.834660 0.003378 0.619486 O\n0.816394 0.145826 0.864865 O\n0.335558 0.503210 0.612729 O\n0.666234 0.336627 0.904289 O\n0.004574 0.333145 0.605918 O\n0.987099 0.512168 0.863112 O\n0.329998 0.148643 0.375145 O\n0.854174 0.183606 0.364865 O\n0.189503 0.340753 0.861002 O\n0.012901 0.487832 0.363112 O\n0.503210 0.335558 0.612729 O\n0.996975 0.996975 0.903335 O\n0.003378 0.834660 0.619486 O\n0.810497 0.659247 0.361002 O\n0.512168 0.987099 0.863112 O\n0.661243 0.166661 0.622130 O\n0.336627 0.666234 0.904289 O\n0.504981 0.830900 0.619830 O\n0.840976 0.840976 0.116948 O\n0.518964 0.518964 0.370553 O\n0.496790 0.664442 0.112729 O\n0.165340 0.996622 0.119486 O\n0.338757 0.833339 0.122130 O\n0.148643 0.329998 0.375145 O\n0.995426 0.666855 0.105918 O\n0.833339 0.338757 0.122130 O\n0.481036 0.481036 0.870553 O\n0.338711 0.338711 0.108794 O\n0.166661 0.661243 0.622130 O\n0.145826 0.816394 0.864865 O\n0.495019 0.169100 0.119830 O\n0.169100 0.495019 0.119830 O\n0.159024 0.159024 0.616948 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 5.426437873609853,
"density_atomic": 0.0827392625398079,
"volume": 1015.2374751900348,
"volume_molar": 7.278455929073092,
"formula_full": "Li12 Mn6 Sn18 O48",
"formula_reduced": "Li2MnSn3O8",
"formula_anonymous": "AB2C3D8",
"energy": -564.23689793,
"energy_per_atom": -6.717105927738096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.25289793,
"band_gap": 1.1584999999999992,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 21.9999913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.675000Z",
"spacegroup": 36
},
{
"id": "mp-758634",
"created_at": "2022-09-04T14:40:16.785866Z",
"structure_string": "Li4 P12 W8 O48\n1.0\n9.062223 0.000000 0.000000\n0.000000 9.221598 0.000000\n0.000000 0.000000 12.491770\nLi P W O\n4 12 8 48\ndirect\n0.146439 0.769009 0.250000 Li\n0.146439 0.730991 0.750000 Li\n0.853561 0.269009 0.250000 Li\n0.853561 0.230991 0.750000 Li\n0.033859 0.750000 0.000000 P\n0.033859 0.750000 0.500000 P\n0.398863 0.373327 0.132050 P\n0.398863 0.126673 0.632050 P\n0.398863 0.373327 0.367950 P\n0.398863 0.126673 0.867950 P\n0.601137 0.626673 0.867950 P\n0.601137 0.626673 0.632050 P\n0.601137 0.873327 0.132050 P\n0.601137 0.873327 0.367950 P\n0.966141 0.250000 0.000000 P\n0.966141 0.250000 0.500000 P\n0.246584 0.022949 0.099201 W\n0.246584 0.022949 0.400799 W\n0.246584 0.477051 0.599201 W\n0.246584 0.477051 0.900799 W\n0.753416 0.522949 0.099201 W\n0.753416 0.522949 0.400799 W\n0.753416 0.977051 0.900799 W\n0.753416 0.977051 0.599201 W\n0.055939 0.137130 0.438291 O\n0.055939 0.362870 0.561709 O\n0.055939 0.362870 0.938291 O\n0.055939 0.137130 0.061709 O\n0.132492 0.821898 0.088259 O\n0.132492 0.821898 0.411741 O\n0.132492 0.678102 0.911741 O\n0.132492 0.678102 0.588259 O\n0.206780 0.014717 0.250000 O\n0.206780 0.485283 0.750000 O\n0.304500 0.027045 0.561173 O\n0.304500 0.472955 0.061173 O\n0.304500 0.472955 0.438827 O\n0.304500 0.027045 0.938827 O\n0.343687 0.077230 0.750000 O\n0.343687 0.422770 0.250000 O\n0.366567 0.213322 0.381591 O\n0.366567 0.286678 0.618409 O\n0.366567 0.286678 0.881591 O\n0.366567 0.213322 0.118409 O\n0.436240 0.897774 0.123990 O\n0.436240 0.602226 0.623990 O\n0.436240 0.897774 0.376010 O\n0.436240 0.602226 0.876010 O\n0.563760 0.102226 0.876010 O\n0.563760 0.397774 0.123990 O\n0.563760 0.397774 0.376010 O\n0.563760 0.102226 0.623990 O\n0.633433 0.713322 0.118409 O\n0.633433 0.713322 0.381591 O\n0.633433 0.786678 0.881591 O\n0.633433 0.786678 0.618409 O\n0.656313 0.577230 0.750000 O\n0.656313 0.922770 0.250000 O\n0.695500 0.527045 0.561173 O\n0.695500 0.527045 0.938827 O\n0.695500 0.972955 0.061173 O\n0.695500 0.972955 0.438827 O\n0.793220 0.514717 0.250000 O\n0.793220 0.985283 0.750000 O\n0.867508 0.178102 0.588259 O\n0.867508 0.321898 0.411741 O\n0.867508 0.321898 0.088259 O\n0.867508 0.178102 0.911741 O\n0.944061 0.862870 0.938291 O\n0.944061 0.637130 0.061709 O\n0.944061 0.637130 0.438291 O\n0.944061 0.862870 0.561709 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 4.196450287348013,
"density_atomic": 0.06897116887678956,
"volume": 1043.9144525536628,
"volume_molar": 8.731388575939581,
"formula_full": "Li4 P12 W8 O48",
"formula_reduced": "LiP3(WO6)2",
"formula_anonymous": "AB2C3D12",
"energy": -589.76056931,
"energy_per_atom": -8.191119018194446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.28056931,
"band_gap": 0.9246000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0566673,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.863000Z",
"spacegroup": 57
},
{
"id": "mp-540742",
"created_at": "2022-09-04T14:41:53.501367Z",
"structure_string": "Nd4 Tl4 P16 O48\n1.0\n9.139057 0.000000 0.000000\n0.000000 10.616185 0.000000\n0.000000 7.534944 10.722383\nNd Tl P O\n4 4 16 48\ndirect\n0.727892 0.683706 0.816687 Nd\n0.227892 0.316294 0.683313 Nd\n0.272108 0.316294 0.183313 Nd\n0.772108 0.683706 0.316687 Nd\n0.062769 0.752119 0.039186 Tl\n0.562769 0.247881 0.460814 Tl\n0.937231 0.247881 0.960814 Tl\n0.437231 0.752119 0.539186 Tl\n0.976281 0.026098 0.723644 P\n0.476281 0.973902 0.776356 P\n0.023719 0.973902 0.276356 P\n0.523719 0.026098 0.223644 P\n0.174020 0.681343 0.358904 P\n0.674020 0.318657 0.141096 P\n0.825980 0.318657 0.641096 P\n0.325980 0.681343 0.858904 P\n0.403046 0.614486 0.238890 P\n0.903046 0.385514 0.261110 P\n0.596954 0.385514 0.761110 P\n0.096954 0.614486 0.738890 P\n0.604855 0.800178 0.022636 P\n0.104855 0.199822 0.477364 P\n0.395145 0.199822 0.977364 P\n0.895145 0.800178 0.522636 P\n0.292003 0.725538 0.250305 O\n0.792003 0.274462 0.249695 O\n0.707997 0.274462 0.749695 O\n0.207997 0.725538 0.750305 O\n0.911814 0.929961 0.217814 O\n0.411814 0.070039 0.282186 O\n0.088186 0.070039 0.782186 O\n0.588186 0.929961 0.717814 O\n0.316905 0.486655 0.250844 O\n0.816905 0.513345 0.249156 O\n0.683095 0.513345 0.749156 O\n0.183095 0.486655 0.750844 O\n0.034359 0.633471 0.330220 O\n0.534359 0.366529 0.169780 O\n0.965641 0.366529 0.669780 O\n0.465641 0.633471 0.830220 O\n0.031976 0.427776 0.175555 O\n0.531976 0.572224 0.324445 O\n0.968024 0.572224 0.824445 O\n0.468024 0.427776 0.675555 O\n0.911695 0.867493 0.804453 O\n0.411695 0.132507 0.695547 O\n0.088305 0.132507 0.195547 O\n0.588305 0.867493 0.304453 O\n0.660794 0.699121 0.985661 O\n0.160794 0.300879 0.514339 O\n0.339206 0.300879 0.014339 O\n0.839206 0.699121 0.485661 O\n0.343215 0.849524 0.833246 O\n0.843215 0.150476 0.666754 O\n0.656785 0.150476 0.166754 O\n0.156785 0.849524 0.333246 O\n0.450042 0.734341 0.095905 O\n0.950042 0.265659 0.404095 O\n0.549958 0.265659 0.904095 O\n0.049958 0.734341 0.595905 O\n0.745966 0.419822 0.015516 O\n0.245966 0.580178 0.484484 O\n0.254034 0.580178 0.984484 O\n0.754034 0.419822 0.515516 O\n0.795073 0.837277 0.592709 O\n0.295073 0.162723 0.907291 O\n0.204927 0.162723 0.407291 O\n0.704927 0.837277 0.092709 O\n0.042386 0.042764 0.601339 O\n0.542386 0.957236 0.898661 O\n0.957614 0.957236 0.398661 O\n0.457614 0.042764 0.101339 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Nd",
"Tl",
"P",
"O"
],
"chemical_system": "Nd-O-P-Tl",
"density": 4.2427895156542075,
"density_atomic": 0.06921039316572399,
"volume": 1040.3061838934552,
"volume_molar": 8.701208712367823,
"formula_full": "Nd4 Tl4 P16 O48",
"formula_reduced": "NdTl(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -554.27721979,
"energy_per_atom": -7.698294719305555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.30121979,
"band_gap": 5.0726,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.44e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.041000Z",
"spacegroup": 14
}
]
}