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=elements&page=11461",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=11459",
"results": [
{
"id": "mp-1235353",
"created_at": "2022-09-04T14:45:26.257052Z",
"structure_string": "Li1 Ta2 Te4 Br10 O1\n1.0\n7.899223 -0.313932 -0.513421\n2.365182 8.799193 -0.101344\n-0.075616 1.319430 9.877688\nLi Ta Te Br O\n1 2 4 10 1\ndirect\n0.606690 0.004914 0.582396 Li\n0.477803 0.366851 0.362870 Ta\n0.519878 0.626260 0.631634 Ta\n0.916524 0.826467 0.010438 Te\n0.095325 0.193998 0.002237 Te\n0.188061 0.909705 0.152074 Te\n0.809149 0.118061 0.874141 Te\n0.456582 0.176793 0.188282 Br\n0.621426 0.514229 0.202824 Br\n0.177786 0.524656 0.274607 Br\n0.772530 0.190849 0.460751 Br\n0.673469 0.775024 0.460648 Br\n0.328956 0.209990 0.530184 Br\n0.230855 0.796231 0.546931 Br\n0.827213 0.474313 0.729162 Br\n0.397418 0.487565 0.814757 Br\n0.558448 0.838709 0.798695 Br\n0.500223 0.493953 0.502363 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Li",
"Ta",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Li-O-Ta-Te",
"density": 4.059695009236114,
"density_atomic": 0.025973627955745173,
"volume": 693.0106194894709,
"volume_molar": 23.1855972152244,
"formula_full": "Li1 Ta2 Te4 Br10 O1",
"formula_reduced": "LiTa2Te4Br10O",
"formula_anonymous": "ABC2D4E10",
"energy": -81.77023298999998,
"energy_per_atom": -4.542790721666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.74323299,
"band_gap": 0.2672,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0058978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.136000Z",
"spacegroup": 1
},
{
"id": "mp-1235788",
"created_at": "2022-09-04T14:41:20.534915Z",
"structure_string": "Li1 Ta2 Te4 Br10 O1\n1.0\n7.869708 -0.217385 -0.507454\n2.448050 8.913813 -0.183888\n-0.058849 1.220851 9.901845\nLi Ta Te Br O\n1 2 4 10 1\ndirect\n0.439165 0.972326 0.588987 Li\n0.480992 0.369544 0.355627 Ta\n0.524610 0.614736 0.636706 Ta\n0.923591 0.811454 0.011290 Te\n0.078891 0.183076 0.996104 Te\n0.188089 0.905515 0.148403 Te\n0.813727 0.088202 0.860428 Te\n0.449229 0.186064 0.181942 Br\n0.622868 0.515977 0.199223 Br\n0.177802 0.541933 0.267700 Br\n0.759738 0.192073 0.457834 Br\n0.660105 0.784472 0.476833 Br\n0.297022 0.239954 0.517515 Br\n0.224729 0.798687 0.562268 Br\n0.831593 0.469533 0.724181 Br\n0.394519 0.475640 0.808747 Br\n0.551177 0.818321 0.819700 Br\n0.498824 0.496776 0.499007 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Li",
"Ta",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Li-O-Ta-Te",
"density": 4.0199831758567255,
"density_atomic": 0.025719554587354167,
"volume": 699.856598949434,
"volume_molar": 23.41463861493533,
"formula_full": "Li1 Ta2 Te4 Br10 O1",
"formula_reduced": "LiTa2Te4Br10O",
"formula_anonymous": "ABC2D4E10",
"energy": -81.72609319,
"energy_per_atom": -4.540338510555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.69909319,
"band_gap": 0.2705999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0061721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.629000Z",
"spacegroup": 1
},
{
"id": "mp-1235468",
"created_at": "2022-09-04T14:47:09.648086Z",
"structure_string": "Li1 Ta2 Te4 Br10 O1\n1.0\n7.699145 -0.095168 -0.457800\n2.517350 8.512653 -0.288158\n0.028169 1.031282 9.999103\nLi Ta Te Br O\n1 2 4 10 1\ndirect\n0.802098 0.098344 0.194904 Li\n0.478652 0.372393 0.366277 Ta\n0.518017 0.637218 0.641937 Ta\n0.898481 0.817615 0.999461 Te\n0.081445 0.188141 0.987966 Te\n0.175865 0.902343 0.142550 Te\n0.810249 0.103372 0.845620 Te\n0.464171 0.167651 0.172454 Br\n0.609261 0.519756 0.193287 Br\n0.163195 0.535172 0.279835 Br\n0.804934 0.192198 0.426022 Br\n0.676935 0.781667 0.491903 Br\n0.353107 0.199860 0.513604 Br\n0.210195 0.807320 0.570110 Br\n0.840056 0.456334 0.726754 Br\n0.396978 0.474116 0.806510 Br\n0.538185 0.832287 0.826259 Br\n0.503178 0.499924 0.502042 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Li",
"Ta",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Li-O-Ta-Te",
"density": 4.269548977468919,
"density_atomic": 0.027316258100008463,
"volume": 658.9482327374269,
"volume_molar": 22.04599450610014,
"formula_full": "Li1 Ta2 Te4 Br10 O1",
"formula_reduced": "LiTa2Te4Br10O",
"formula_anonymous": "ABC2D4E10",
"energy": -81.43964111,
"energy_per_atom": -4.524424506111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.41264111000001,
"band_gap": 0.2992,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0042011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.668000Z",
"spacegroup": 1
},
{
"id": "mp-1236305",
"created_at": "2022-09-04T14:47:13.944207Z",
"structure_string": "Li1 Tb4 Al2 Fe2 O12\n1.0\n5.422699 -0.014286 0.052476\n-0.017827 5.541035 -0.204999\n0.073420 -0.272999 7.927869\nLi Tb Al Fe O\n1 4 2 2 12\ndirect\n0.460392 0.298540 0.919048 Li\n0.522597 0.544676 0.252289 Tb\n0.989336 0.052230 0.242249 Tb\n0.523205 0.573983 0.677300 Tb\n0.000671 0.989706 0.725146 Tb\n0.010792 0.512199 0.489368 Al\n0.513126 0.929364 0.012234 Al\n0.006057 0.482962 0.997568 Fe\n0.489570 0.033749 0.484749 Fe\n0.386963 0.938831 0.228833 O\n0.109681 0.456525 0.254875 O\n0.588441 0.987899 0.784678 O\n0.916435 0.552246 0.755562 O\n0.794117 0.761151 0.078279 O\n0.729521 0.320410 0.454249 O\n0.211933 0.260989 0.559412 O\n0.355470 0.622902 0.948517 O\n0.170805 0.137725 0.964580 O\n0.245284 0.748099 0.534753 O\n0.777016 0.783864 0.463289 O\n0.698589 0.250048 0.074809 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Li",
"Tb",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Li-O-Tb",
"density": 6.982434303861367,
"density_atomic": 0.08827787620468362,
"volume": 237.88519732066047,
"volume_molar": 6.82180068088282,
"formula_full": "Li1 Tb4 Al2 Fe2 O12",
"formula_reduced": "LiTb4Al2(FeO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -168.97338393,
"energy_per_atom": -8.046351615714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.21738393,
"band_gap": 1.6254,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0007045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.381000Z",
"spacegroup": 1
},
{
"id": "mp-1235267",
"created_at": "2022-09-04T14:39:06.140373Z",
"structure_string": "Li1 Tb4 Al2 Fe2 O12\n1.0\n5.429831 -0.265557 0.389764\n-0.267521 5.640043 -0.393030\n0.486403 -0.488192 8.404957\nLi Tb Al Fe O\n1 4 2 2 12\ndirect\n0.785108 0.487643 0.337254 Li\n0.428696 0.611085 0.169532 Tb\n0.950922 0.064265 0.218480 Tb\n0.496539 0.441399 0.739186 Tb\n0.042407 0.924601 0.778629 Tb\n0.070557 0.412623 0.534695 Al\n0.501545 0.032401 0.990099 Al\n0.976609 0.494314 0.963664 Fe\n0.532704 0.965619 0.530894 Fe\n0.335268 0.982323 0.196073 O\n0.121389 0.445590 0.319834 O\n0.636214 0.037493 0.761079 O\n0.898675 0.532706 0.728521 O\n0.772077 0.841739 0.009981 O\n0.754904 0.253249 0.479549 O\n0.235306 0.174792 0.591246 O\n0.295441 0.713056 0.928349 O\n0.246230 0.224913 0.949998 O\n0.313081 0.676386 0.588481 O\n0.700882 0.785496 0.347171 O\n0.705448 0.314974 0.087287 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Li",
"Tb",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Li-O-Tb",
"density": 6.5191406221027,
"density_atomic": 0.08242052323795591,
"volume": 254.79090856255544,
"volume_molar": 7.30660340824761,
"formula_full": "Li1 Tb4 Al2 Fe2 O12",
"formula_reduced": "LiTb4Al2(FeO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -169.17433265,
"energy_per_atom": -8.055920602380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.41833265,
"band_gap": 2.2604,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9999415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.423000Z",
"spacegroup": 1
},
{
"id": "mp-1235259",
"created_at": "2022-09-04T14:42:29.368638Z",
"structure_string": "Li1 Tb4 Al2 Fe2 O12\n1.0\n5.275073 -0.075512 0.022152\n-0.090839 5.792089 0.047145\n0.030859 0.055386 7.592208\nLi Tb Al Fe O\n1 4 2 2 12\ndirect\n0.890937 0.247349 0.850352 Li\n0.540964 0.582049 0.244971 Tb\n0.998803 0.081965 0.239942 Tb\n0.461516 0.431766 0.752189 Tb\n0.045215 0.890942 0.732214 Tb\n0.009759 0.491966 0.493274 Al\n0.505937 0.004524 0.995388 Al\n0.010713 0.545910 0.025050 Fe\n0.521604 0.011670 0.493352 Fe\n0.404958 0.967960 0.241089 O\n0.132248 0.466025 0.264975 O\n0.637530 0.050853 0.749789 O\n0.898712 0.523028 0.731561 O\n0.801971 0.838771 0.047902 O\n0.718538 0.310458 0.433210 O\n0.201308 0.199597 0.555992 O\n0.335020 0.717716 0.936793 O\n0.210168 0.173908 0.937374 O\n0.309763 0.688909 0.549612 O\n0.825641 0.799686 0.438519 O\n0.688695 0.308283 0.045382 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Li",
"Tb",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Li-O-Tb",
"density": 7.162648088335209,
"density_atomic": 0.09055629222176831,
"volume": 231.89995399294773,
"volume_molar": 6.650162691347882,
"formula_full": "Li1 Tb4 Al2 Fe2 O12",
"formula_reduced": "LiTb4Al2(FeO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -170.26915156,
"energy_per_atom": -8.108054836190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.51315156,
"band_gap": 1.6005000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0001446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.398000Z",
"spacegroup": 1
},
{
"id": "mp-1235570",
"created_at": "2022-09-04T14:45:39.781125Z",
"structure_string": "Li1 Tb4 Al2 Fe2 O12\n1.0\n5.313658 0.077753 0.049090\n0.079080 5.798287 0.045524\n0.070706 0.065008 7.586245\nLi Tb Al Fe O\n1 4 2 2 12\ndirect\n0.358890 0.262835 0.150746 Li\n0.542940 0.607463 0.265536 Tb\n0.944930 0.077681 0.242436 Tb\n0.487968 0.426461 0.755186 Tb\n0.018880 0.919786 0.751895 Tb\n0.014681 0.492552 0.502774 Al\n0.491853 0.963478 0.977137 Al\n0.994549 0.503674 0.998785 Fe\n0.491168 0.009630 0.504352 Fe\n0.384377 0.974630 0.247594 O\n0.128156 0.457343 0.265029 O\n0.609698 0.033686 0.752293 O\n0.891595 0.539289 0.734096 O\n0.787885 0.825485 0.050749 O\n0.706561 0.313004 0.446952 O\n0.193969 0.207460 0.567794 O\n0.320606 0.699554 0.940963 O\n0.208103 0.164625 0.950903 O\n0.302199 0.692492 0.553351 O\n0.811579 0.804277 0.440774 O\n0.671913 0.310310 0.061370 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Li",
"Tb",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Li-O-Tb",
"density": 7.108966760284579,
"density_atomic": 0.089877607192174,
"volume": 233.65108013054174,
"volume_molar": 6.700379491772199,
"formula_full": "Li1 Tb4 Al2 Fe2 O12",
"formula_reduced": "LiTb4Al2(FeO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -170.13639890999997,
"energy_per_atom": -8.10173328142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.38039891,
"band_gap": 1.4455,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0003325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.401000Z",
"spacegroup": 1
},
{
"id": "mp-1518023",
"created_at": "2022-09-04T14:41:55.060840Z",
"structure_string": "Li2 Tb2 Pr2 Ni2 O12\n1.0\n3.649656 -3.564276 0.000000\n3.649656 3.564276 0.000000\n0.000000 0.000000 8.926960\nLi Tb Pr Ni O\n2 2 2 2 12\ndirect\n-0.000000 0.500000 -0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.250000 Tb\n0.500000 0.500000 0.750000 Tb\n-0.000000 0.000000 0.250000 Pr\n-0.000000 0.000000 0.750000 Pr\n-0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n-0.000000 0.500000 0.258722 O\n0.500000 0.000000 0.241278 O\n-0.000000 0.500000 0.741278 O\n0.500000 0.000000 0.758722 O\n0.389956 0.604656 -0.000000 O\n0.610044 0.395344 -0.000000 O\n0.857109 0.849723 -0.000000 O\n0.142891 0.150277 -0.000000 O\n0.849723 0.857109 0.500000 O\n0.150277 0.142891 0.500000 O\n0.395344 0.610044 0.500000 O\n0.604656 0.389956 0.500000 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"Tb",
"Pr",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Pr-Tb",
"density": 6.598722857712875,
"density_atomic": 0.08611387913658482,
"volume": 232.25059886430265,
"volume_molar": 6.993228989775633,
"formula_full": "Li2 Tb2 Pr2 Ni2 O12",
"formula_reduced": "LiTbPrNiO6",
"formula_anonymous": "ABCDE6",
"energy": -138.13303217,
"energy_per_atom": -6.906651608500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.47103217,
"band_gap": 0.6659000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.816000Z",
"spacegroup": 66
},
{
"id": "mp-1235055",
"created_at": "2022-09-04T14:43:24.298747Z",
"structure_string": "Li1 Te4 H4 O6 F8\n1.0\n5.035532 0.013627 -0.055265\n2.532563 6.064984 0.165269\n2.414580 0.350790 11.292336\nLi Te H O F\n1 4 4 6 8\ndirect\n0.991427 0.407389 0.642594 Li\n0.746031 0.199221 0.923897 Te\n0.890985 0.734919 0.119814 Te\n0.398755 0.788648 0.586433 Te\n0.777970 0.294493 0.385756 Te\n0.227627 0.139596 0.803591 H\n0.160563 0.748593 0.272855 H\n0.651320 0.787410 0.750782 H\n0.204335 0.236160 0.217390 H\n0.838421 0.441395 0.497793 O\n0.003260 0.919868 0.981569 O\n0.638191 0.664564 0.713991 O\n0.037638 0.366988 0.249486 O\n0.031238 0.180768 0.780319 O\n0.978648 0.852655 0.243430 O\n0.494147 0.595584 0.321263 F\n0.278516 0.518995 0.641340 F\n0.526171 0.034886 0.133003 F\n0.582774 0.029738 0.832702 F\n0.147772 0.033906 0.412605 F\n0.565029 0.032074 0.567957 F\n0.312680 0.564658 0.075597 F\n0.962503 0.344158 0.988690 F\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Li",
"Te",
"H",
"O",
"F"
],
"chemical_system": "F-H-Li-O-Te",
"density": 3.703497535705378,
"density_atomic": 0.06667503246324936,
"volume": 344.956712434709,
"volume_molar": 9.032077732124609,
"formula_full": "Li1 Te4 H4 O6 F8",
"formula_reduced": "LiTe4H4(O3F4)2",
"formula_anonymous": "AB4C4D6E8",
"energy": -116.3767485,
"energy_per_atom": -5.059858630434783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.5587485,
"band_gap": 0.9102,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9971106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.717000Z",
"spacegroup": 1
},
{
"id": "mp-1235761",
"created_at": "2022-09-04T14:42:50.088394Z",
"structure_string": "Li1 Te4 H4 O6 F8\n1.0\n5.036578 0.000847 0.111124\n2.521608 5.737844 0.072109\n2.762727 0.045210 11.649664\nLi Te H O F\n1 4 4 6 8\ndirect\n0.485690 0.876744 0.319544 Li\n0.792391 0.226903 0.876875 Te\n0.914650 0.765586 0.081969 Te\n0.481785 0.699382 0.610738 Te\n0.747186 0.275458 0.398629 Te\n0.221757 0.222517 0.722334 H\n0.986054 0.825813 0.337921 H\n0.694339 0.740317 0.770535 H\n0.127189 0.219051 0.217008 H\n0.802246 0.513417 0.491958 O\n0.951606 0.044701 0.008166 O\n0.675068 0.607393 0.738888 O\n0.969861 0.361652 0.257412 O\n0.133270 0.104276 0.749964 O\n0.833677 0.956929 0.307415 O\n0.418198 0.593107 0.351597 F\n0.405572 0.401513 0.660619 F\n0.458522 0.971179 0.162706 F\n0.745776 0.930380 0.846010 F\n0.153882 0.075323 0.430108 F\n0.682874 0.923318 0.574077 F\n0.354856 0.593103 0.021970 F\n0.005384 0.408745 0.910778 F\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Li",
"Te",
"H",
"O",
"F"
],
"chemical_system": "F-H-Li-O-Te",
"density": 3.8149971656540385,
"density_atomic": 0.06868238939404081,
"volume": 334.87477944376207,
"volume_molar": 8.768100255583867,
"formula_full": "Li1 Te4 H4 O6 F8",
"formula_reduced": "LiTe4H4(O3F4)2",
"formula_anonymous": "AB4C4D6E8",
"energy": -115.98922611,
"energy_per_atom": -5.043009830869566,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.17122611,
"band_gap": 0.7726999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9955667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.032000Z",
"spacegroup": 1
},
{
"id": "mp-1235165",
"created_at": "2022-09-04T14:39:40.105655Z",
"structure_string": "Li1 Te4 H4 O6 F8\n1.0\n5.030921 -0.030233 -0.069377\n2.478335 5.951512 -0.435696\n2.382893 -0.741496 11.332020\nLi Te H O F\n1 4 4 6 8\ndirect\n0.622078 0.316693 0.157480 Li\n0.807960 0.261044 0.874692 Te\n0.905132 0.768031 0.115414 Te\n0.415101 0.772551 0.611848 Te\n0.716751 0.282432 0.414671 Te\n0.220660 0.290562 0.725313 H\n0.102868 0.703483 0.298646 H\n0.693146 0.780187 0.763017 H\n0.138559 0.186090 0.239065 H\n0.717004 0.565329 0.475969 O\n0.914221 0.143153 0.008664 O\n0.618496 0.668565 0.734176 O\n0.928112 0.293123 0.257714 O\n0.190665 0.161670 0.760087 O\n0.956028 0.836223 0.273468 O\n0.385759 0.472863 0.330678 F\n0.331539 0.482227 0.631705 F\n0.512035 0.050218 0.180496 F\n0.854688 0.944937 0.805896 F\n0.107481 0.132172 0.453436 F\n0.664850 0.945061 0.570240 F\n0.332374 0.530121 0.085988 F\n0.910498 0.527850 0.921812 F\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Li",
"Te",
"H",
"O",
"F"
],
"chemical_system": "F-H-Li-O-Te",
"density": 3.761193017943074,
"density_atomic": 0.06771373928405694,
"volume": 339.66518823477975,
"volume_molar": 8.893528586181477,
"formula_full": "Li1 Te4 H4 O6 F8",
"formula_reduced": "LiTe4H4(O3F4)2",
"formula_anonymous": "AB4C4D6E8",
"energy": -116.38264422999998,
"energy_per_atom": -5.060114966521739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.56464423,
"band_gap": 0.8481000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9968794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.630000Z",
"spacegroup": 1
},
{
"id": "mp-1222715",
"created_at": "2022-09-04T14:40:08.343650Z",
"structure_string": "Li4 Ti4 As2 P2 O20\n1.0\n6.545317 0.000000 0.000000\n0.000000 7.458932 0.000000\n0.000000 0.000000 7.585909\nLi Ti As P O\n4 4 2 2 20\ndirect\n0.740616 0.260203 0.497674 Li\n0.259384 0.739797 0.997674 Li\n0.259384 0.260203 0.497674 Li\n0.740616 0.739797 0.997674 Li\n0.500000 0.030061 0.832216 Ti\n0.500000 0.969939 0.332216 Ti\n0.000000 0.469858 0.165335 Ti\n0.000000 0.530142 0.665335 Ti\n0.000000 0.119301 0.872815 As\n0.000000 0.880699 0.372815 As\n0.500000 0.372069 0.126022 P\n0.500000 0.627931 0.626022 P\n0.500000 0.106221 0.617873 O\n0.500000 0.893779 0.117873 O\n0.000000 0.418018 0.388395 O\n0.000000 0.581982 0.888395 O\n0.207079 0.019113 0.373129 O\n0.792921 0.980887 0.873129 O\n0.692303 0.505994 0.626502 O\n0.307697 0.494006 0.126502 O\n0.307697 0.505994 0.626502 O\n0.692303 0.494006 0.126502 O\n0.792921 0.019113 0.373129 O\n0.207079 0.980887 0.873129 O\n0.000000 0.765500 0.567744 O\n0.000000 0.234500 0.067744 O\n0.500000 0.743413 0.455605 O\n0.500000 0.256587 0.955605 O\n0.500000 0.249634 0.292114 O\n0.500000 0.750366 0.792114 O\n0.000000 0.252639 0.687271 O\n0.000000 0.747361 0.187271 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Li",
"Ti",
"As",
"P",
"O"
],
"chemical_system": "As-Li-O-P-Ti",
"density": 3.367288091932845,
"density_atomic": 0.08640423249604262,
"volume": 370.3522278433018,
"volume_molar": 6.9697288964123585,
"formula_full": "Li4 Ti4 As2 P2 O20",
"formula_reduced": "Li2Ti2AsPO10",
"formula_anonymous": "ABC2D2E10",
"energy": -247.92490809,
"energy_per_atom": -7.7476533778125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.18490809,
"band_gap": 3.139,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.505000Z",
"spacegroup": 26
}
]
}