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=-formation_energy_per_atom&page=10132",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=10130",
"results": [
{
"id": "mp-559097",
"created_at": "2022-09-04T14:41:53.470475Z",
"structure_string": "Ni2 As4 S12 O24 F24\n1.0\n8.949985 0.000000 0.000000\n0.000000 8.092838 0.000000\n0.000000 0.797731 15.411141\nNi As S O F\n2 4 12 24 24\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.996214 0.258561 0.357695 As\n0.003786 0.741439 0.642305 As\n0.503786 0.258561 0.857695 As\n0.496214 0.741439 0.142305 As\n0.755725 0.759062 0.404989 S\n0.255725 0.240938 0.095011 S\n0.242282 0.776131 0.884139 S\n0.757718 0.223869 0.115861 S\n0.505534 0.297351 0.341890 S\n0.742282 0.223869 0.615861 S\n0.244275 0.240938 0.595011 S\n0.744275 0.759062 0.904989 S\n0.494466 0.702649 0.658110 S\n0.257718 0.776131 0.384139 S\n0.994466 0.297351 0.841890 S\n0.005534 0.702649 0.158110 S\n0.831642 0.381069 0.104029 O\n0.326126 0.091832 0.572033 O\n0.316222 0.397676 0.577020 O\n0.173874 0.091832 0.072033 O\n0.334260 0.920440 0.417397 O\n0.535682 0.813298 0.724181 O\n0.168358 0.618931 0.895971 O\n0.165740 0.920440 0.917397 O\n0.018722 0.775547 0.069242 O\n0.816222 0.602324 0.922980 O\n0.673874 0.908168 0.427967 O\n0.981278 0.224453 0.930758 O\n0.826126 0.908168 0.927967 O\n0.481278 0.775547 0.569242 O\n0.331642 0.618931 0.395971 O\n0.518722 0.224453 0.430758 O\n0.183778 0.397676 0.077020 O\n0.464318 0.186702 0.275819 O\n0.035682 0.186702 0.775819 O\n0.964318 0.813298 0.224181 O\n0.665740 0.079560 0.582603 O\n0.834260 0.079560 0.082603 O\n0.683778 0.602324 0.422980 O\n0.668358 0.381069 0.604029 O\n0.176134 0.274434 0.405558 F\n0.494436 0.524994 0.166676 F\n0.579583 0.772072 0.244817 F\n0.003096 0.957464 0.618581 F\n0.505564 0.475006 0.833324 F\n0.420417 0.227928 0.755183 F\n0.676134 0.725566 0.094442 F\n0.920417 0.772072 0.744817 F\n0.815099 0.242811 0.308907 F\n0.315099 0.757189 0.191093 F\n0.079583 0.227928 0.255183 F\n0.184901 0.757189 0.691093 F\n0.588012 0.289283 0.959915 F\n0.088012 0.710717 0.540085 F\n0.684901 0.242811 0.808907 F\n0.411988 0.710717 0.040085 F\n0.996904 0.042536 0.381419 F\n0.994436 0.475006 0.333324 F\n0.911988 0.289283 0.459915 F\n0.503096 0.042536 0.881419 F\n0.496904 0.957464 0.118581 F\n0.323866 0.274434 0.905558 F\n0.823866 0.725566 0.594442 F\n0.005564 0.524994 0.666676 F\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Ni",
"As",
"S",
"O",
"F"
],
"chemical_system": "As-F-Ni-O-S",
"density": 2.4423703927082654,
"density_atomic": 0.05912701947571286,
"volume": 1116.2409434000017,
"volume_molar": 10.185091035196976,
"formula_full": "Ni2 As4 S12 O24 F24",
"formula_reduced": "NiAs2S6(OF)12",
"formula_anonymous": "AB2C6D12E12",
"energy": -372.8151577,
"energy_per_atom": -5.648714510606061,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.1571577,
"band_gap": 1.627,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.580000Z",
"spacegroup": 14
},
{
"id": "mp-6390",
"created_at": "2022-09-04T14:41:53.475930Z",
"structure_string": "Rb12 Ti12 P20 O80\n1.0\n6.376701 0.000000 0.000000\n0.000000 15.038295 0.000000\n0.000000 0.000000 18.623521\nRb Ti P O\n12 12 20 80\ndirect\n0.365775 0.223924 0.350929 Rb\n0.634225 0.723924 0.649071 Rb\n0.634225 0.223924 0.850929 Rb\n0.365775 0.723924 0.149071 Rb\n0.342885 0.445275 0.175639 Rb\n0.657115 0.945275 0.824361 Rb\n0.657115 0.445275 0.675639 Rb\n0.342885 0.945275 0.324361 Rb\n0.367055 0.169097 0.152590 Rb\n0.632945 0.669097 0.847410 Rb\n0.632945 0.169097 0.652590 Rb\n0.367055 0.669097 0.347410 Rb\n0.755102 0.332621 0.050803 Ti\n0.244898 0.832621 0.949197 Ti\n0.244898 0.332621 0.550803 Ti\n0.755102 0.832621 0.449197 Ti\n0.748398 0.943240 0.146758 Ti\n0.251602 0.443240 0.853242 Ti\n0.251602 0.943240 0.646758 Ti\n0.748398 0.443240 0.353242 Ti\n0.244899 0.069617 0.954792 Ti\n0.755101 0.569617 0.045208 Ti\n0.755101 0.069617 0.454792 Ti\n0.244899 0.569617 0.545208 Ti\n0.857463 0.096237 0.276883 P\n0.142537 0.596237 0.723117 P\n0.142537 0.096237 0.776883 P\n0.857463 0.596237 0.223117 P\n0.253915 0.301770 0.000750 P\n0.746085 0.801770 0.999250 P\n0.746085 0.301770 0.500750 P\n0.253915 0.801770 0.499250 P\n0.246773 0.946084 0.101247 P\n0.753227 0.446084 0.898753 P\n0.753227 0.946084 0.601247 P\n0.246773 0.446084 0.398753 P\n0.745900 0.099404 0.009184 P\n0.254100 0.599404 0.990816 P\n0.254100 0.099404 0.509184 P\n0.745900 0.599404 0.490816 P\n0.855853 0.287625 0.226518 P\n0.144147 0.787625 0.773482 P\n0.144147 0.287625 0.726518 P\n0.855853 0.787625 0.273482 P\n0.740079 0.859160 0.068329 O\n0.259921 0.359160 0.931671 O\n0.259921 0.859160 0.568329 O\n0.740079 0.359160 0.431671 O\n0.442695 0.326153 0.049607 O\n0.557305 0.826153 0.950393 O\n0.557305 0.326153 0.549607 O\n0.442695 0.826153 0.450393 O\n0.941975 0.076534 0.963589 O\n0.058025 0.576534 0.036411 O\n0.058025 0.076534 0.463589 O\n0.941975 0.576534 0.536411 O\n0.741538 0.198531 0.028321 O\n0.258462 0.698531 0.971679 O\n0.258462 0.198531 0.528321 O\n0.741538 0.698531 0.471679 O\n0.741747 0.839696 0.213506 O\n0.258253 0.339696 0.786494 O\n0.258253 0.839696 0.713506 O\n0.741747 0.339696 0.286494 O\n0.744980 0.023155 0.232833 O\n0.255020 0.523155 0.767167 O\n0.255020 0.023155 0.732833 O\n0.744980 0.523155 0.267167 O\n0.771734 0.185785 0.236972 O\n0.228266 0.685785 0.763028 O\n0.228266 0.185785 0.736972 O\n0.771734 0.685785 0.263028 O\n0.751500 0.452351 0.069472 O\n0.248500 0.952351 0.930528 O\n0.258468 0.202923 0.981627 O\n0.248500 0.452351 0.569472 O\n0.248674 0.102960 0.851565 O\n0.751326 0.602960 0.148435 O\n0.751326 0.102960 0.351565 O\n0.248674 0.602960 0.648435 O\n0.746675 0.309737 0.154684 O\n0.253325 0.809737 0.845316 O\n0.253325 0.309737 0.654684 O\n0.746675 0.809737 0.345316 O\n0.092537 0.093596 0.277576 O\n0.907463 0.593596 0.722424 O\n0.907463 0.093596 0.777576 O\n0.092537 0.593596 0.222424 O\n0.090638 0.792076 0.272930 O\n0.909362 0.292076 0.727070 O\n0.909362 0.792076 0.772930 O\n0.090638 0.292076 0.227070 O\n0.557664 0.575324 0.540326 O\n0.442336 0.075324 0.459674 O\n0.442336 0.575324 0.040326 O\n0.557664 0.075324 0.959674 O\n0.738777 0.543917 0.420311 O\n0.261223 0.043917 0.579689 O\n0.261223 0.543917 0.920311 O\n0.738777 0.043917 0.079689 O\n0.048054 0.444466 0.351000 O\n0.951946 0.944466 0.649000 O\n0.951946 0.444466 0.851000 O\n0.048054 0.944466 0.149000 O\n0.435689 0.443829 0.346479 O\n0.564311 0.943829 0.653521 O\n0.564311 0.443829 0.846479 O\n0.435689 0.943829 0.153521 O\n0.750198 0.862024 0.553669 O\n0.249802 0.362024 0.446331 O\n0.249802 0.862024 0.053669 O\n0.750198 0.362024 0.946331 O\n0.250626 0.533395 0.441944 O\n0.749374 0.033395 0.558056 O\n0.749374 0.533395 0.941944 O\n0.250626 0.033395 0.058056 O\n0.058063 0.824813 0.453666 O\n0.941937 0.324813 0.546334 O\n0.941937 0.824813 0.953666 O\n0.058063 0.324813 0.046334 O\n0.258468 0.702923 0.518373 O\n0.741532 0.202923 0.481627 O\n0.741532 0.702923 0.018373 O\n0.751500 0.952351 0.430528 O\n",
"nsites": 124,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti",
"density": 3.2538071056411413,
"density_atomic": 0.06943288941656839,
"volume": 1785.8971597170857,
"volume_molar": 8.673325869919752,
"formula_full": "Rb12 Ti12 P20 O80",
"formula_reduced": "Rb3Ti3(PO4)5",
"formula_anonymous": "A3B3C5D20",
"energy": -980.34983834,
"energy_per_atom": -7.906047083387097,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -925.38983834,
"band_gap": 2.4621,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3237917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.469000Z",
"spacegroup": 29
},
{
"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
},
{
"id": "mp-1195493",
"created_at": "2022-09-04T14:41:53.504760Z",
"structure_string": "B4 C24 Xe4 F44\n1.0\n19.433297 0.000000 0.000000\n0.000000 7.612614 0.000000\n0.000000 4.946708 7.448965\nB C Xe F\n4 24 4 44\ndirect\n0.435153 0.813461 0.937724 B\n0.064847 0.813461 0.437724 B\n0.564847 0.186539 0.062276 B\n0.935153 0.186539 0.562276 B\n0.662590 0.410130 0.549921 C\n0.837410 0.410130 0.049921 C\n0.337410 0.589870 0.450079 C\n0.162590 0.589870 0.950079 C\n0.621051 0.316734 0.485132 C\n0.878949 0.316734 0.985132 C\n0.378949 0.683266 0.514868 C\n0.121051 0.683266 0.014868 C\n0.620706 0.100703 0.556786 C\n0.879294 0.100703 0.056786 C\n0.379294 0.899297 0.443214 C\n0.120706 0.899297 0.943214 C\n0.665572 0.972457 0.698728 C\n0.834428 0.972457 0.198728 C\n0.334428 0.027543 0.301272 C\n0.165572 0.027543 0.801272 C\n0.705831 0.279030 0.694278 C\n0.794169 0.279030 0.194278 C\n0.294169 0.720970 0.305722 C\n0.205831 0.720970 0.805722 C\n0.707376 0.062480 0.766925 C\n0.792624 0.062480 0.266925 C\n0.292624 0.937520 0.233075 C\n0.207376 0.937520 0.733075 C\n0.553625 0.517150 0.268357 Xe\n0.946375 0.517150 0.768357 Xe\n0.446375 0.482850 0.731643 Xe\n0.053625 0.482850 0.231643 Xe\n0.477396 0.354517 0.454573 F\n0.022604 0.354517 0.954573 F\n0.522604 0.645483 0.545427 F\n0.977396 0.645483 0.045427 F\n0.661058 0.616901 0.478786 F\n0.838942 0.616901 0.978786 F\n0.338942 0.383099 0.521214 F\n0.161058 0.383099 0.021214 F\n0.579417 0.016466 0.493732 F\n0.920583 0.016466 0.993732 F\n0.420583 0.983534 0.506268 F\n0.079417 0.983534 0.006268 F\n0.639703 0.649133 0.116938 F\n0.860297 0.649133 0.616938 F\n0.360297 0.350867 0.883062 F\n0.139703 0.350867 0.383062 F\n0.382819 0.738736 0.878580 F\n0.117181 0.738736 0.378580 F\n0.617181 0.261264 0.121420 F\n0.882819 0.261264 0.621420 F\n0.501451 0.754622 0.907039 F\n0.998549 0.754622 0.407039 F\n0.498549 0.245378 0.092961 F\n0.001451 0.245378 0.592961 F\n0.668843 0.766041 0.766714 F\n0.831157 0.766041 0.266714 F\n0.331157 0.233959 0.233286 F\n0.168843 0.233959 0.733286 F\n0.744569 0.359837 0.765987 F\n0.755431 0.359837 0.265987 F\n0.255431 0.640163 0.234013 F\n0.244569 0.640163 0.734013 F\n0.430272 0.710521 0.130008 F\n0.069728 0.710521 0.630008 F\n0.569728 0.289479 0.869992 F\n0.930272 0.289479 0.369992 F\n0.430980 0.031684 0.853026 F\n0.069020 0.031684 0.353026 F\n0.569020 0.968316 0.146974 F\n0.930980 0.968316 0.646974 F\n0.749301 0.939978 0.904953 F\n0.750699 0.939978 0.404953 F\n0.250699 0.060022 0.095047 F\n0.249301 0.060022 0.595047 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
"B",
"C",
"Xe",
"F"
],
"chemical_system": "B-C-F-Xe",
"density": 2.5505148404805107,
"density_atomic": 0.06896636895745817,
"volume": 1101.9863905968505,
"volume_molar": 8.731996262866545,
"formula_full": "B4 C24 Xe4 F44",
"formula_reduced": "BC6XeF11",
"formula_anonymous": "ABC6D11",
"energy": -432.75682547,
"energy_per_atom": -5.694168756184211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.42882547,
"band_gap": 1.5919,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.362000Z",
"spacegroup": 14
},
{
"id": "mp-556278",
"created_at": "2022-09-04T14:41:53.509258Z",
"structure_string": "Bi6 As9 Se4 S10 O20 F65\n1.0\n10.568198 0.000000 0.000000\n4.762450 12.973560 0.000000\n4.647734 3.928375 14.088770\nBi As Se S O F\n6 9 4 10 20 65\ndirect\n0.540062 0.329785 0.574367 Bi\n0.811469 0.443398 0.316276 Bi\n0.188531 0.556602 0.683724 Bi\n0.459938 0.670215 0.425633 Bi\n0.395827 0.449856 0.313929 Bi\n0.604173 0.550144 0.686071 Bi\n0.714153 0.147590 0.370688 As\n0.205298 0.206023 0.336920 As\n0.078870 0.652317 0.159712 As\n0.580655 0.700533 0.117290 As\n0.000000 0.500000 0.500000 As\n0.419345 0.299467 0.882710 As\n0.285847 0.852410 0.629312 As\n0.794702 0.793977 0.663080 As\n0.921130 0.347683 0.840288 As\n0.089091 0.997367 0.892514 Se\n0.139727 0.994637 0.030128 Se\n0.860273 0.005363 0.969872 Se\n0.910909 0.002633 0.107486 Se\n0.706263 0.837550 0.396160 S\n0.109806 0.898987 0.334295 S\n0.036787 0.324338 0.088612 S\n0.963213 0.675662 0.911388 S\n0.890194 0.101013 0.665705 S\n0.569613 0.338780 0.077558 S\n0.509997 0.996814 0.831416 S\n0.430387 0.661220 0.922442 S\n0.490003 0.003186 0.168584 S\n0.293737 0.162450 0.603840 S\n0.067538 0.605190 0.856575 O\n0.365852 0.000460 0.875253 O\n0.096451 0.951094 0.236573 O\n0.395156 0.179929 0.639943 O\n0.501080 0.594596 0.856533 O\n0.602796 0.975668 0.892008 O\n0.752262 0.163188 0.650974 O\n0.604844 0.820071 0.360057 O\n0.975009 0.782855 0.889680 O\n0.498920 0.405404 0.143467 O\n0.182118 0.126359 0.674954 O\n0.393052 0.775438 0.882786 O\n0.817882 0.873641 0.325046 O\n0.634148 0.999540 0.124747 O\n0.932462 0.394810 0.143425 O\n0.606948 0.224562 0.117214 O\n0.024991 0.217145 0.110320 O\n0.903549 0.048906 0.763427 O\n0.247738 0.836812 0.349026 O\n0.397204 0.024332 0.107992 O\n0.917474 0.630298 0.444377 F\n0.068191 0.551843 0.562138 F\n0.188553 0.727772 0.075133 F\n0.428936 0.752047 0.674889 F\n0.220772 0.884450 0.738443 F\n0.571064 0.247953 0.325111 F\n0.264924 0.643283 0.538641 F\n0.638567 0.656989 0.012686 F\n0.414959 0.363207 0.460900 F\n0.927427 0.289659 0.753263 F\n0.970587 0.570128 0.245686 F\n0.616641 0.054064 0.414905 F\n0.438409 0.797519 0.075167 F\n0.122470 0.183813 0.457058 F\n0.877530 0.816187 0.542942 F\n0.808150 0.247788 0.326627 F\n0.280974 0.240597 0.214697 F\n0.354684 0.815270 0.518763 F\n0.191850 0.752212 0.673373 F\n0.270633 0.304656 0.351345 F\n0.520699 0.394548 0.832455 F\n0.318532 0.208817 0.930203 F\n0.072573 0.710341 0.246737 F\n0.633072 0.406476 0.643468 F\n0.354632 0.106122 0.362401 F\n0.277132 0.401420 0.836275 F\n0.682206 0.587712 0.359843 F\n0.148659 0.505060 0.405068 F\n0.854154 0.054655 0.417876 F\n0.029413 0.429872 0.754314 F\n0.585041 0.636793 0.539100 F\n0.735076 0.356717 0.461359 F\n0.226246 0.546717 0.197281 F\n0.909489 0.413063 0.924564 F\n0.522506 0.739172 0.226399 F\n0.561591 0.202481 0.924833 F\n0.383359 0.945936 0.585095 F\n0.773754 0.453283 0.802719 F\n0.317794 0.412288 0.640157 F\n0.361433 0.343011 0.987314 F\n0.068185 0.248995 0.873449 F\n0.645316 0.184730 0.481237 F\n0.864046 0.883179 0.680348 F\n0.811447 0.272228 0.924867 F\n0.851341 0.494940 0.594932 F\n0.612831 0.441500 0.299262 F\n0.479301 0.605452 0.167545 F\n0.090511 0.586937 0.075436 F\n0.729367 0.695344 0.648655 F\n0.053369 0.314897 0.309453 F\n0.645368 0.893878 0.637599 F\n0.931815 0.751005 0.126551 F\n0.082526 0.369702 0.555623 F\n0.779228 0.115550 0.261557 F\n0.931809 0.448157 0.437862 F\n0.946631 0.685103 0.690547 F\n0.722868 0.598580 0.163725 F\n0.719026 0.759403 0.785303 F\n0.145846 0.945345 0.582124 F\n0.387169 0.558500 0.700738 F\n0.500000 0.500000 0.500000 F\n0.477494 0.260828 0.773601 F\n0.135954 0.116821 0.319652 F\n0.681468 0.791183 0.069797 F\n0.366928 0.593524 0.356532 F\n",
"nsites": 114,
"nelements": 6,
"elements": [
"Bi",
"As",
"Se",
"S",
"O",
"F"
],
"chemical_system": "As-Bi-F-O-S-Se",
"density": 3.5413250927873543,
"density_atomic": 0.05901625757969789,
"volume": 1931.6711136088202,
"volume_molar": 10.204206445770408,
"formula_full": "Bi6 As9 Se4 S10 O20 F65",
"formula_reduced": "Bi6As9Se4S10(O4F13)5",
"formula_anonymous": "A4B6C9D10E20F65",
"energy": -594.49969009,
"energy_per_atom": -5.214909562192982,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.72969009,
"band_gap": 2.0126,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031685,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.575000Z",
"spacegroup": 2
},
{
"id": "mp-1236701",
"created_at": "2022-09-04T14:41:53.527238Z",
"structure_string": "Li1 Fe8 O8 F8\n1.0\n9.527654 -0.003362 0.006887\n0.000452 9.674506 0.016696\n0.002218 0.005416 3.085731\nLi Fe O F\n1 8 8 8\ndirect\n0.764954 0.506669 0.072651 Li\n0.020059 0.998535 0.004822 Fe\n0.018725 0.497496 0.994550 Fe\n0.225912 0.249121 0.500793 Fe\n0.222579 0.747309 0.501083 Fe\n0.506259 0.497966 0.995353 Fe\n0.496792 0.000470 0.007279 Fe\n0.759552 0.262117 0.513708 Fe\n0.747824 0.736278 0.519228 Fe\n0.108696 0.408425 0.497795 O\n0.097026 0.905859 0.504656 O\n0.147379 0.154635 0.002527 O\n0.150434 0.656169 0.002470 O\n0.606927 0.411834 0.496737 O\n0.641383 0.658387 0.015704 O\n0.854552 0.336659 0.011581 O\n0.886167 0.586577 0.520034 O\n0.354109 0.347020 0.998776 F\n0.349435 0.842204 0.001311 F\n0.396096 0.109305 0.504793 F\n0.395972 0.592614 0.500108 F\n0.609388 0.904058 0.509863 F\n0.651746 0.154652 0.009759 F\n0.845990 0.848692 0.014134 F\n0.892045 0.086946 0.508617 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.28337897621084,
"density_atomic": 0.08789591747621119,
"volume": 284.42731719327224,
"volume_molar": 6.851445360508214,
"formula_full": "Li1 Fe8 O8 F8",
"formula_reduced": "LiFe8(OF)8",
"formula_anonymous": "AB8C8D8",
"energy": -175.72264906,
"energy_per_atom": -7.0289059624000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.48264906,
"band_gap": 1.2492,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.9998515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.911000Z",
"spacegroup": 1
},
{
"id": "mp-18656",
"created_at": "2022-09-04T14:41:53.529415Z",
"structure_string": "Gd4 Ga4 O12\n1.0\n5.373171 0.000000 0.000000\n0.000000 5.619652 0.000000\n0.000000 0.000000 7.703354\nGd Ga O\n4 4 12\ndirect\n0.016917 0.936924 0.750000 Gd\n0.516917 0.563076 0.250000 Gd\n0.483083 0.436924 0.750000 Gd\n0.983083 0.063076 0.250000 Gd\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.698722 0.301024 0.447091 O\n0.198722 0.198976 0.552909 O\n0.801278 0.801025 0.052909 O\n0.301278 0.698975 0.947091 O\n0.301278 0.698975 0.552909 O\n0.801278 0.801025 0.447091 O\n0.198722 0.198976 0.947091 O\n0.698722 0.301024 0.052909 O\n0.101968 0.467668 0.250000 O\n0.601968 0.032332 0.750000 O\n0.398032 0.967668 0.250000 O\n0.898032 0.532332 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Gd",
"Ga",
"O"
],
"chemical_system": "Ga-Gd-O",
"density": 7.85192888029128,
"density_atomic": 0.08598249738693381,
"volume": 232.60547911276728,
"volume_molar": 7.0039146838216215,
"formula_full": "Gd4 Ga4 O12",
"formula_reduced": "GdGaO3",
"formula_anonymous": "ABC3",
"energy": -189.34708386,
"energy_per_atom": -9.467354193,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.10308386,
"band_gap": 3.3962000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0001128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.285000Z",
"spacegroup": 62
},
{
"id": "mp-1096580",
"created_at": "2022-09-04T14:41:53.531078Z",
"structure_string": "Be2 Os1 Au1\n1.0\n-4.335592 4.853932 6.806931\n4.335592 -4.853932 6.806931\n4.335592 4.853932 -6.806931\nBe Os Au\n2 1 1\ndirect\n0.000000 0.244663 0.244663 Be\n0.000000 0.755337 0.755337 Be\n0.000000 0.000000 0.000000 Os\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Os",
"Au"
],
"chemical_system": "Au-Be-Os",
"density": 1.1743229158735353,
"density_atomic": 0.006980821891082295,
"volume": 572.9984323349993,
"volume_molar": 86.26693036951754,
"formula_full": "Be2 Os1 Au1",
"formula_reduced": "Be2OsAu",
"formula_anonymous": "ABC2",
"energy": -11.66557207,
"energy_per_atom": -2.9163930175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.66557207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.497000Z",
"spacegroup": 71
},
{
"id": "mp-707095",
"created_at": "2022-09-04T14:41:53.536487Z",
"structure_string": "Y8 H8 S8 O40\n1.0\n11.126903 0.000000 0.000000\n0.000000 8.050278 0.000000\n0.000000 7.502120 8.231035\nY H S O\n8 8 8 40\ndirect\n0.435784 0.210192 0.127334 Y\n0.064216 0.210192 0.627334 Y\n0.564216 0.789808 0.872666 Y\n0.935784 0.789808 0.372666 Y\n0.423709 0.719823 0.591915 Y\n0.076291 0.719823 0.091915 Y\n0.576291 0.280177 0.408085 Y\n0.923709 0.280177 0.908085 Y\n0.586195 0.457587 0.859605 H\n0.913805 0.457587 0.359605 H\n0.413805 0.542413 0.140395 H\n0.086195 0.542413 0.640395 H\n0.611418 0.954088 0.376932 H\n0.888582 0.954088 0.876932 H\n0.388582 0.045912 0.623068 H\n0.111418 0.045912 0.123068 H\n0.329987 0.133234 0.864817 S\n0.170013 0.133234 0.364817 S\n0.670013 0.866766 0.135183 S\n0.829987 0.866766 0.635183 S\n0.690969 0.410748 0.633297 S\n0.809031 0.410748 0.133297 S\n0.309031 0.589252 0.366703 S\n0.190969 0.589252 0.866703 S\n0.330751 0.121643 0.003152 O\n0.169249 0.121643 0.503152 O\n0.669249 0.878357 0.996848 O\n0.830751 0.878357 0.496848 O\n0.738989 0.317744 0.793014 O\n0.761011 0.317744 0.293014 O\n0.261011 0.682256 0.206986 O\n0.238989 0.682256 0.706986 O\n0.791944 0.498139 0.517464 O\n0.708056 0.498139 0.017464 O\n0.208056 0.501861 0.482536 O\n0.291944 0.501861 0.982536 O\n0.374334 0.353743 0.717374 O\n0.125666 0.353743 0.217374 O\n0.625666 0.646257 0.282626 O\n0.874334 0.646257 0.782626 O\n0.604431 0.592126 0.574240 O\n0.895569 0.592126 0.074240 O\n0.395569 0.407874 0.425760 O\n0.104431 0.407874 0.925760 O\n0.539392 0.029865 0.370232 O\n0.960608 0.029865 0.870232 O\n0.460608 0.970135 0.629768 O\n0.039392 0.970135 0.129768 O\n0.508911 0.516768 0.859049 O\n0.991089 0.516768 0.359049 O\n0.491089 0.483232 0.140951 O\n0.008911 0.483232 0.640951 O\n0.371431 0.767698 0.351899 O\n0.128569 0.767698 0.851899 O\n0.628569 0.232302 0.648101 O\n0.871431 0.232302 0.148101 O\n0.595520 0.047659 0.100819 O\n0.904480 0.047659 0.600819 O\n0.404480 0.952341 0.899181 O\n0.095520 0.952341 0.399181 O\n0.298614 0.097356 0.343435 O\n0.201386 0.097356 0.843435 O\n0.701386 0.902644 0.656565 O\n0.798614 0.902644 0.156565 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-Y",
"density": 3.639140066178696,
"density_atomic": 0.08680412135120678,
"volume": 737.292181566564,
"volume_molar": 6.937620779127071,
"formula_full": "Y8 H8 S8 O40",
"formula_reduced": "YHSO5",
"formula_anonymous": "ABCD5",
"energy": -471.90894673,
"energy_per_atom": -7.37357729265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.42894673,
"band_gap": 5.2381,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.275000Z",
"spacegroup": 14
},
{
"id": "mp-866213",
"created_at": "2022-09-04T14:41:53.543079Z",
"structure_string": "Ti1 Tc2 Mo1\n1.0\n0.000000 3.116217 3.116217\n3.116217 0.000000 3.116217\n3.116217 3.116217 0.000000\nTi Tc Mo\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n0.500000 0.500000 0.500000 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Tc",
"Mo"
],
"chemical_system": "Mo-Tc-Ti",
"density": 9.323271803222132,
"density_atomic": 0.06609169930242235,
"volume": 60.52197238410837,
"volume_molar": 9.111795919248335,
"formula_full": "Ti1 Tc2 Mo1",
"formula_reduced": "TiTc2Mo",
"formula_anonymous": "ABC2",
"energy": -40.84762609,
"energy_per_atom": -10.2119065225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.84762609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.315000Z",
"spacegroup": 225
},
{
"id": "mp-1207966",
"created_at": "2022-09-04T14:41:53.521904Z",
"structure_string": "U4 Al18 Ir6\n1.0\n3.825910 -6.567674 0.000000\n3.825910 6.567674 0.000000\n0.000000 0.000000 9.401609\nU Al Ir\n4 18 6\ndirect\n0.995730 0.668925 0.750000 U\n0.004270 0.331075 0.250000 U\n0.668925 0.995730 0.750000 U\n0.331075 0.004270 0.250000 U\n0.127462 0.127462 0.750000 Al\n0.872538 0.872538 0.250000 Al\n0.002554 0.334791 0.573804 Al\n0.997446 0.665209 0.426196 Al\n0.997446 0.665209 0.073804 Al\n0.334791 0.002554 0.926196 Al\n0.002554 0.334791 0.926196 Al\n0.665209 0.997446 0.073804 Al\n0.665209 0.997446 0.426196 Al\n0.334791 0.002554 0.573804 Al\n0.334977 0.334977 0.056184 Al\n0.665023 0.665023 0.943816 Al\n0.665023 0.665023 0.556184 Al\n0.334977 0.334977 0.443816 Al\n0.338849 0.546261 0.750000 Al\n0.661151 0.453739 0.250000 Al\n0.546261 0.338849 0.750000 Al\n0.453739 0.661151 0.250000 Al\n0.672813 0.327187 0.500000 Ir\n0.327187 0.672813 0.500000 Ir\n0.327187 0.672813 0.000000 Ir\n0.672813 0.327187 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 28,
"nelements": 3,
"elements": [
"U",
"Al",
"Ir"
],
"chemical_system": "Al-Ir-U",
"density": 9.106516848930948,
"density_atomic": 0.05926243787649092,
"volume": 472.4746568535521,
"volume_molar": 10.161817461088534,
"formula_full": "U4 Al18 Ir6",
"formula_reduced": "U2(Al3Ir)3",
"formula_anonymous": "A2B3C9",
"energy": -183.1796939,
"energy_per_atom": -6.542131925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.1796939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.5609688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.297000Z",
"spacegroup": 63
},
{
"id": "mp-754364",
"created_at": "2022-09-04T14:41:53.543357Z",
"structure_string": "Y2 Cu1 O4\n1.0\n-1.942158 1.942158 5.884806\n1.942158 -1.942158 5.884806\n1.942158 1.942158 -5.884806\nY Cu O\n2 1 4\ndirect\n0.348108 0.348108 0.000000 Y\n0.651892 0.651892 0.000000 Y\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Y",
"Cu",
"O"
],
"chemical_system": "Cu-O-Y",
"density": 5.710752019177434,
"density_atomic": 0.07883821489844078,
"volume": 88.78942793183971,
"volume_molar": 7.638606185791635,
"formula_full": "Y2 Cu1 O4",
"formula_reduced": "Y2CuO4",
"formula_anonymous": "AB2C4",
"energy": -58.20618074,
"energy_per_atom": -8.315168677142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.45818074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0064863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.856000Z",
"spacegroup": 139
}
]
}