HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume&page=14",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume&page=12",
"results": [
{
"id": "mp-680077",
"created_at": "2022-09-04T14:43:21.635971Z",
"structure_string": "Ta48 Br120\n1.0\n-10.859909 10.859909 10.859909\n10.859909 -10.859909 10.859909\n10.859909 10.859909 -10.859909\nTa Br\n48 120\ndirect\n0.396113 0.983623 0.524400 Ta\n0.412490 0.016377 0.040777 Ta\n0.024400 0.483623 0.896113 Ta\n0.959223 0.871714 0.975600 Ta\n0.371714 0.412490 0.896113 Ta\n0.483623 0.087510 0.459223 Ta\n0.475600 0.603887 0.016377 Ta\n0.896113 0.371714 0.412490 Ta\n0.524400 0.628286 0.540777 Ta\n0.540777 0.524400 0.628286 Ta\n0.087510 0.128286 0.603887 Ta\n0.896113 0.024400 0.483623 Ta\n0.871714 0.396113 0.912490 Ta\n0.912490 0.540777 0.516377 Ta\n0.396113 0.912490 0.871714 Ta\n0.959223 0.587510 0.983623 Ta\n0.371714 0.459223 0.475600 Ta\n0.524400 0.396113 0.983623 Ta\n0.040777 0.412490 0.016377 Ta\n0.983623 0.959223 0.587510 Ta\n0.483623 0.896113 0.024400 Ta\n0.983623 0.524400 0.396113 Ta\n0.628286 0.587510 0.103887 Ta\n0.087510 0.459223 0.483623 Ta\n0.628286 0.540777 0.524400 Ta\n0.103887 0.628286 0.587510 Ta\n0.516377 0.103887 0.975600 Ta\n0.871714 0.975600 0.959223 Ta\n0.024400 0.040777 0.128286 Ta\n0.603887 0.087510 0.128286 Ta\n0.128286 0.603887 0.087510 Ta\n0.040777 0.128286 0.024400 Ta\n0.603887 0.016377 0.475600 Ta\n0.975600 0.516377 0.103887 Ta\n0.516377 0.912490 0.540777 Ta\n0.975600 0.959223 0.871714 Ta\n0.128286 0.024400 0.040777 Ta\n0.459223 0.483623 0.087510 Ta\n0.103887 0.975600 0.516377 Ta\n0.912490 0.871714 0.396113 Ta\n0.587510 0.983623 0.959223 Ta\n0.459223 0.475600 0.371714 Ta\n0.016377 0.040777 0.412490 Ta\n0.475600 0.371714 0.459223 Ta\n0.540777 0.516377 0.912490 Ta\n0.587510 0.103887 0.628286 Ta\n0.412490 0.896113 0.371714 Ta\n0.016377 0.475600 0.603887 Ta\n0.293397 0.372718 0.979515 Br\n0.607104 0.553552 0.803552 Br\n0.628483 0.394849 0.487904 Br\n0.371517 0.605151 0.512096 Br\n0.946448 0.892896 0.696448 Br\n0.105151 0.871517 0.012096 Br\n0.392896 0.446448 0.196448 Br\n0.479515 0.106798 0.686119 Br\n0.128483 0.987904 0.894849 Br\n0.686119 0.706603 0.579321 Br\n0.393202 0.872718 0.579321 Br\n0.512096 0.371517 0.605151 Br\n0.520485 0.127282 0.206603 Br\n0.893202 0.313881 0.520485 Br\n0.605151 0.512096 0.371517 Br\n0.196448 0.303552 0.750000 Br\n0.696448 0.946448 0.892896 Br\n0.987904 0.593056 0.859421 Br\n0.020485 0.813881 0.393202 Br\n0.793397 0.479515 0.872718 Br\n0.406944 0.766366 0.394849 Br\n0.733634 0.093056 0.105151 Br\n0.872718 0.579321 0.393202 Br\n0.605151 0.593056 0.233634 Br\n0.871517 0.359421 0.766366 Br\n0.053552 0.107104 0.303552 Br\n0.266366 0.906944 0.894849 Br\n0.303552 0.053552 0.107104 Br\n0.446448 0.750000 0.053552 Br\n0.894849 0.266366 0.906944 Br\n0.553552 0.250000 0.946448 Br\n0.372718 0.893202 0.079321 Br\n0.750000 0.196448 0.303552 Br\n0.750000 0.053552 0.446448 Br\n0.106798 0.686119 0.479515 Br\n0.053552 0.446448 0.750000 Br\n0.871517 0.012096 0.105151 Br\n0.186119 0.606798 0.979515 Br\n0.706603 0.579321 0.686119 Br\n0.593056 0.859421 0.987904 Br\n0.107104 0.303552 0.053552 Br\n0.093056 0.105151 0.733634 Br\n0.803552 0.696448 0.250000 Br\n0.813881 0.920679 0.793397 Br\n0.012096 0.105151 0.871517 Br\n0.628483 0.733634 0.140579 Br\n0.627282 0.106798 0.920679 Br\n0.371517 0.266366 0.859421 Br\n0.606798 0.127282 0.420679 Br\n0.206603 0.520485 0.127282 Br\n0.593056 0.233634 0.605151 Br\n0.512096 0.640579 0.906944 Br\n0.359421 0.093056 0.487904 Br\n0.420679 0.606798 0.127282 Br\n0.394849 0.487904 0.628483 Br\n0.105151 0.733634 0.093056 Br\n0.553552 0.803552 0.607104 Br\n0.487904 0.628483 0.394849 Br\n0.406944 0.140579 0.012096 Br\n0.487904 0.359421 0.093056 Br\n0.920679 0.793397 0.813881 Br\n0.303552 0.750000 0.196448 Br\n0.793397 0.813881 0.920679 Br\n0.446448 0.196448 0.392896 Br\n0.686119 0.479515 0.106798 Br\n0.106798 0.920679 0.627282 Br\n0.894849 0.128483 0.987904 Br\n0.979515 0.293397 0.372718 Br\n0.233634 0.605151 0.593056 Br\n0.250000 0.803552 0.696448 Br\n0.627282 0.020485 0.706603 Br\n0.140579 0.012096 0.406944 Br\n0.140579 0.628483 0.733634 Br\n0.640579 0.906944 0.512096 Br\n0.020485 0.706603 0.627282 Br\n0.906944 0.894849 0.266366 Br\n0.093056 0.487904 0.359421 Br\n0.872718 0.793397 0.479515 Br\n0.946448 0.553552 0.250000 Br\n0.859421 0.371517 0.266366 Br\n0.127282 0.206603 0.520485 Br\n0.359421 0.766366 0.871517 Br\n0.579321 0.393202 0.872718 Br\n0.250000 0.946448 0.553552 Br\n0.393202 0.020485 0.813881 Br\n0.420679 0.313881 0.293397 Br\n0.766366 0.871517 0.359421 Br\n0.893202 0.079321 0.372718 Br\n0.906944 0.512096 0.640579 Br\n0.012096 0.406944 0.140579 Br\n0.372718 0.979515 0.293397 Br\n0.813881 0.393202 0.020485 Br\n0.128483 0.640579 0.233634 Br\n0.803552 0.607104 0.553552 Br\n0.206603 0.186119 0.079321 Br\n0.394849 0.406944 0.766366 Br\n0.079321 0.206603 0.186119 Br\n0.293397 0.420679 0.313881 Br\n0.979515 0.186119 0.606798 Br\n0.313881 0.520485 0.893202 Br\n0.920679 0.627282 0.106798 Br\n0.892896 0.696448 0.946448 Br\n0.079321 0.372718 0.893202 Br\n0.196448 0.392896 0.446448 Br\n0.479515 0.872718 0.793397 Br\n0.859421 0.987904 0.593056 Br\n0.579321 0.686119 0.706603 Br\n0.640579 0.233634 0.128483 Br\n0.520485 0.893202 0.313881 Br\n0.127282 0.420679 0.606798 Br\n0.766366 0.394849 0.406944 Br\n0.987904 0.894849 0.128483 Br\n0.706603 0.627282 0.020485 Br\n0.696448 0.250000 0.803552 Br\n0.266366 0.859421 0.371517 Br\n0.606798 0.979515 0.186119 Br\n0.733634 0.140579 0.628483 Br\n0.233634 0.128483 0.640579 Br\n0.186119 0.079321 0.206603 Br\n0.313881 0.293397 0.420679 Br\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Ta",
"Br"
],
"chemical_system": "Br-Ta",
"density": 5.923026165844063,
"density_atomic": 0.03279221343637781,
"volume": 5123.167435035977,
"volume_molar": 18.364544899306434,
"formula_full": "Ta48 Br120",
"formula_reduced": "Ta2Br5",
"formula_anonymous": "A2B5",
"energy": -982.27182573,
"energy_per_atom": -5.846856105535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -918.19182573,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027697,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.420000Z",
"spacegroup": 230
},
{
"id": "mp-1196434",
"created_at": "2022-09-04T14:39:25.996344Z",
"structure_string": "K60 Fe24 Te60\n1.0\n17.229111 0.000000 0.000000\n0.000000 17.229111 0.000000\n-0.000000 0.000000 17.229111\nK Fe Te\n60 24 60\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.126461 0.873539 0.373539 K\n0.873539 0.373539 0.126461 K\n0.373539 0.126461 0.873539 K\n0.626461 0.626461 0.626461 K\n0.873539 0.126461 0.626461 K\n0.126461 0.626461 0.873539 K\n0.626461 0.873539 0.126461 K\n0.373539 0.373539 0.373539 K\n0.130868 0.604350 0.112451 K\n0.869132 0.104350 0.387549 K\n0.369132 0.395650 0.612451 K\n0.630868 0.895650 0.887549 K\n0.112451 0.130868 0.604350 K\n0.387549 0.869132 0.104350 K\n0.612451 0.369132 0.395650 K\n0.887549 0.630868 0.895650 K\n0.604350 0.112451 0.130868 K\n0.104350 0.387549 0.869132 K\n0.395650 0.612451 0.369132 K\n0.895650 0.887549 0.630868 K\n0.869132 0.395650 0.887549 K\n0.130868 0.895650 0.612451 K\n0.630868 0.604350 0.387549 K\n0.369132 0.104350 0.112451 K\n0.887549 0.869132 0.395650 K\n0.612451 0.130868 0.895650 K\n0.387549 0.630868 0.604350 K\n0.112451 0.369132 0.104350 K\n0.395650 0.887549 0.869132 K\n0.895650 0.612451 0.130868 K\n0.604350 0.387549 0.630868 K\n0.104350 0.112451 0.369132 K\n0.153351 0.614390 0.350153 K\n0.846649 0.114390 0.149847 K\n0.346649 0.385610 0.850153 K\n0.653351 0.885610 0.649847 K\n0.350153 0.153351 0.614390 K\n0.149847 0.846649 0.114390 K\n0.850153 0.346649 0.385610 K\n0.649847 0.653351 0.885610 K\n0.614390 0.350153 0.153351 K\n0.114390 0.149847 0.846649 K\n0.385610 0.850153 0.346649 K\n0.885610 0.649847 0.653351 K\n0.846649 0.385610 0.649847 K\n0.153351 0.885610 0.850153 K\n0.653351 0.614390 0.149847 K\n0.346649 0.114390 0.350153 K\n0.649847 0.846649 0.385610 K\n0.850153 0.153351 0.885610 K\n0.149847 0.653351 0.614390 K\n0.350153 0.346649 0.114390 K\n0.385610 0.649847 0.846649 K\n0.885610 0.850153 0.153351 K\n0.614390 0.149847 0.653351 K\n0.114390 0.350153 0.346649 K\n0.334165 0.553807 0.157393 Fe\n0.665835 0.053807 0.342607 Fe\n0.165835 0.446193 0.657393 Fe\n0.834165 0.946193 0.842607 Fe\n0.157393 0.334165 0.553807 Fe\n0.342607 0.665835 0.053807 Fe\n0.657393 0.165835 0.446193 Fe\n0.842607 0.834165 0.946193 Fe\n0.553807 0.157393 0.334165 Fe\n0.053807 0.342607 0.665835 Fe\n0.446193 0.657393 0.165835 Fe\n0.946193 0.842607 0.834165 Fe\n0.665835 0.446193 0.842607 Fe\n0.334165 0.946193 0.657393 Fe\n0.834165 0.553807 0.342607 Fe\n0.165835 0.053807 0.157393 Fe\n0.842607 0.665835 0.446193 Fe\n0.657393 0.334165 0.946193 Fe\n0.342607 0.834165 0.553807 Fe\n0.157393 0.165835 0.053807 Fe\n0.446193 0.842607 0.665835 Fe\n0.946193 0.657393 0.334165 Fe\n0.553807 0.342607 0.834165 Fe\n0.053807 0.157393 0.165835 Fe\n0.302719 0.697281 0.197281 Te\n0.697281 0.197281 0.302719 Te\n0.197281 0.302719 0.697281 Te\n0.802719 0.802719 0.802719 Te\n0.697281 0.302719 0.802719 Te\n0.302719 0.802719 0.697281 Te\n0.802719 0.697281 0.302719 Te\n0.197281 0.197281 0.197281 Te\n0.473123 0.511134 0.201098 Te\n0.526877 0.011134 0.298902 Te\n0.026877 0.488866 0.701098 Te\n0.973123 0.988866 0.798902 Te\n0.201098 0.473123 0.511134 Te\n0.298902 0.526877 0.011134 Te\n0.701098 0.026877 0.488866 Te\n0.798902 0.973123 0.988866 Te\n0.511134 0.201098 0.473123 Te\n0.011134 0.298902 0.526877 Te\n0.488866 0.701098 0.026877 Te\n0.988866 0.798902 0.973123 Te\n0.526877 0.488866 0.798902 Te\n0.473123 0.988866 0.701098 Te\n0.973123 0.511134 0.298902 Te\n0.026877 0.011134 0.201098 Te\n0.798902 0.526877 0.488866 Te\n0.701098 0.473123 0.988866 Te\n0.298902 0.973123 0.511134 Te\n0.201098 0.026877 0.011134 Te\n0.488866 0.798902 0.526877 Te\n0.988866 0.701098 0.473123 Te\n0.511134 0.298902 0.973123 Te\n0.011134 0.201098 0.026877 Te\n0.260866 0.740604 0.468303 Te\n0.739134 0.240604 0.031697 Te\n0.239134 0.259396 0.968303 Te\n0.760866 0.759396 0.531697 Te\n0.468303 0.260866 0.740604 Te\n0.031697 0.739134 0.240604 Te\n0.968303 0.239134 0.259396 Te\n0.531697 0.760866 0.759396 Te\n0.740604 0.468303 0.260866 Te\n0.240604 0.031697 0.739134 Te\n0.259396 0.968303 0.239134 Te\n0.759396 0.531697 0.760866 Te\n0.739134 0.259396 0.531697 Te\n0.260866 0.759396 0.968303 Te\n0.760866 0.740604 0.031697 Te\n0.239134 0.240604 0.468303 Te\n0.531697 0.739134 0.259396 Te\n0.968303 0.260866 0.759396 Te\n0.031697 0.760866 0.740604 Te\n0.468303 0.239134 0.240604 Te\n0.259396 0.531697 0.739134 Te\n0.759396 0.968303 0.260866 Te\n0.740604 0.031697 0.760866 Te\n0.240604 0.468303 0.239134 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n",
"nsites": 144,
"nelements": 3,
"elements": [
"K",
"Fe",
"Te"
],
"chemical_system": "Fe-K-Te",
"density": 3.6826203537233844,
"density_atomic": 0.02815618986629831,
"volume": 5114.328347826689,
"volume_molar": 21.388336946854558,
"formula_full": "K60 Fe24 Te60",
"formula_reduced": "K5Fe2Te5",
"formula_anonymous": "A2B5C5",
"energy": -583.66039608,
"energy_per_atom": -4.053197195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.34039608,
"band_gap": 0.1865000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 83.9079578,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.437000Z",
"spacegroup": 205
},
{
"id": "mp-653633",
"created_at": "2022-09-04T14:43:18.120425Z",
"structure_string": "K48 Zn24 Cl96\n1.0\n12.614980 7.418799 0.000000\n-12.614980 7.418799 0.000000\n0.000000 0.043214 27.298883\nK Zn Cl\n48 24 96\ndirect\n0.893340 0.330361 0.330242 K\n0.394582 0.831143 0.334386 K\n0.865819 0.931456 0.000744 K\n0.344280 0.912067 0.164851 K\n0.033931 0.194410 0.209375 K\n0.434527 0.871727 0.998547 K\n0.336600 0.399297 0.667711 K\n0.435995 0.377705 0.502268 K\n0.555144 0.211801 0.620280 K\n0.912067 0.344280 0.664851 K\n0.838972 0.899010 0.334751 K\n0.871727 0.434527 0.498547 K\n0.055641 0.734452 0.619431 K\n0.399297 0.336600 0.167711 K\n0.574399 0.745121 0.543349 K\n0.831143 0.394582 0.834386 K\n0.369356 0.931887 0.500412 K\n0.330361 0.893340 0.830242 K\n0.745121 0.574399 0.043349 K\n0.221607 0.541344 0.457495 K\n0.050075 0.213554 0.542733 K\n0.219273 0.063569 0.380774 K\n0.521656 0.191601 0.291206 K\n0.701947 0.525572 0.710309 K\n0.828448 0.892494 0.669941 K\n0.063569 0.219273 0.880774 K\n0.525572 0.701947 0.210309 K\n0.740564 0.077590 0.456316 K\n0.191601 0.521656 0.791206 K\n0.734452 0.055641 0.119431 K\n0.541344 0.221607 0.957495 K\n0.829777 0.395205 0.168316 K\n0.931456 0.865819 0.500744 K\n0.077590 0.740564 0.956316 K\n0.338434 0.408209 0.333709 K\n0.720028 0.545861 0.380135 K\n0.899010 0.838972 0.834751 K\n0.211801 0.555144 0.120280 K\n0.194410 0.033931 0.709375 K\n0.892494 0.828448 0.169941 K\n0.377705 0.435995 0.002268 K\n0.213554 0.050075 0.042733 K\n0.408209 0.338434 0.833709 K\n0.036711 0.702548 0.289786 K\n0.702548 0.036711 0.789786 K\n0.395205 0.829777 0.668316 K\n0.931887 0.369356 0.000412 K\n0.545861 0.720028 0.880135 K\n0.205115 0.040095 0.240547 Zn\n0.705789 0.035230 0.260381 Zn\n0.058934 0.723410 0.096561 Zn\n0.703311 0.537124 0.241783 Zn\n0.713423 0.050144 0.928375 Zn\n0.050272 0.213062 0.071235 Zn\n0.224466 0.055757 0.903931 Zn\n0.731164 0.564829 0.905453 Zn\n0.040095 0.205115 0.740547 Zn\n0.538559 0.213759 0.428865 Zn\n0.055757 0.224466 0.403931 Zn\n0.213062 0.050272 0.571235 Zn\n0.564829 0.731164 0.405453 Zn\n0.200239 0.537732 0.258340 Zn\n0.050144 0.713423 0.428375 Zn\n0.723410 0.058934 0.596561 Zn\n0.213759 0.538559 0.928865 Zn\n0.537124 0.703311 0.741783 Zn\n0.542170 0.716690 0.073430 Zn\n0.716690 0.542170 0.573430 Zn\n0.537732 0.200239 0.758340 Zn\n0.228194 0.561062 0.594753 Zn\n0.561062 0.228194 0.094753 Zn\n0.035230 0.705789 0.760381 Zn\n0.990152 0.535349 0.748142 Cl\n0.829337 0.016129 0.886534 Cl\n0.981659 0.312115 0.442636 Cl\n0.524901 0.348699 0.057736 Cl\n0.186654 0.993037 0.492834 Cl\n0.318592 0.003087 0.613469 Cl\n0.312115 0.981659 0.942636 Cl\n0.443711 0.067861 0.063820 Cl\n0.760443 0.569181 0.824234 Cl\n0.030274 0.494133 0.244116 Cl\n0.188311 0.489002 0.008266 Cl\n0.306683 0.200638 0.277829 Cl\n0.243926 0.564233 0.338578 Cl\n0.843870 0.523270 0.946285 Cl\n0.219403 0.286521 0.437023 Cl\n0.440772 0.559208 0.112955 Cl\n0.931499 0.253705 0.779548 Cl\n0.755644 0.064978 0.339955 Cl\n0.424212 0.242285 0.719467 Cl\n0.221271 0.755858 0.422462 Cl\n0.067861 0.443711 0.563820 Cl\n0.053585 0.439207 0.891191 Cl\n0.958932 0.550815 0.078213 Cl\n0.200638 0.306683 0.777829 Cl\n0.813238 0.192935 0.221741 Cl\n0.222261 0.773978 0.064992 Cl\n0.569181 0.760443 0.324234 Cl\n0.417052 0.737695 0.780081 Cl\n0.505621 0.835003 0.112156 Cl\n0.034089 0.989512 0.255907 Cl\n0.991370 0.686502 0.506765 Cl\n0.563737 0.450227 0.927908 Cl\n0.523270 0.843870 0.446285 Cl\n0.244139 0.559725 0.676953 Cl\n0.050551 0.957043 0.609391 Cl\n0.003087 0.318592 0.113469 Cl\n0.949372 0.555179 0.388842 Cl\n0.766240 0.073760 0.676383 Cl\n0.054594 0.959305 0.928121 Cl\n0.269766 0.711068 0.915616 Cl\n0.991602 0.813119 0.052896 Cl\n0.737695 0.417052 0.280081 Cl\n0.555179 0.949372 0.888842 Cl\n0.755858 0.221271 0.922462 Cl\n0.016129 0.829337 0.386534 Cl\n0.686502 0.991370 0.006765 Cl\n0.993037 0.186654 0.992834 Cl\n0.325059 0.494676 0.888609 Cl\n0.559208 0.440772 0.612955 Cl\n0.242285 0.424212 0.219467 Cl\n0.265604 0.223172 0.580002 Cl\n0.286521 0.219403 0.937023 Cl\n0.562506 0.749306 0.661697 Cl\n0.259722 0.723509 0.570318 Cl\n0.835003 0.505621 0.612156 Cl\n0.223172 0.265604 0.080002 Cl\n0.726142 0.761460 0.431501 Cl\n0.761460 0.726142 0.931501 Cl\n0.064978 0.755644 0.839955 Cl\n0.489002 0.188311 0.508266 Cl\n0.714957 0.768203 0.084056 Cl\n0.812788 0.693337 0.280253 Cl\n0.920664 0.745795 0.720350 Cl\n0.067491 0.248358 0.660341 Cl\n0.490980 0.688479 0.994063 Cl\n0.450227 0.563737 0.427908 Cl\n0.534226 0.497032 0.254722 Cl\n0.957043 0.050551 0.109391 Cl\n0.248358 0.067491 0.160341 Cl\n0.535349 0.990152 0.248142 Cl\n0.304993 0.698048 0.220955 Cl\n0.494133 0.030274 0.744116 Cl\n0.745795 0.920664 0.220350 Cl\n0.723509 0.259722 0.070318 Cl\n0.813119 0.991602 0.552896 Cl\n0.192935 0.813238 0.721741 Cl\n0.698048 0.304993 0.720955 Cl\n0.773978 0.222261 0.564992 Cl\n0.069879 0.256770 0.323266 Cl\n0.439207 0.053585 0.391191 Cl\n0.497032 0.534226 0.754722 Cl\n0.073760 0.766240 0.176383 Cl\n0.253705 0.931499 0.279548 Cl\n0.256770 0.069879 0.823266 Cl\n0.688479 0.490980 0.494063 Cl\n0.749306 0.562506 0.161697 Cl\n0.559725 0.244139 0.176953 Cl\n0.693337 0.812788 0.780253 Cl\n0.564233 0.243926 0.838578 Cl\n0.768203 0.714957 0.584056 Cl\n0.550815 0.958932 0.578213 Cl\n0.989512 0.034089 0.755907 Cl\n0.494676 0.325059 0.388609 Cl\n0.711068 0.269766 0.415616 Cl\n0.348699 0.524901 0.557736 Cl\n0.959305 0.054594 0.428121 Cl\n",
"nsites": 168,
"nelements": 3,
"elements": [
"K",
"Zn",
"Cl"
],
"chemical_system": "Cl-K-Zn",
"density": 2.226107050819779,
"density_atomic": 0.03287866973882686,
"volume": 5109.695779498237,
"volume_molar": 18.316254300545424,
"formula_full": "K48 Zn24 Cl96",
"formula_reduced": "K2ZnCl4",
"formula_anonymous": "AB2C4",
"energy": -596.89455518,
"energy_per_atom": -3.5529437808333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.95055518,
"band_gap": 4.546799999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.575000Z",
"spacegroup": 9
},
{
"id": "mp-1205022",
"created_at": "2022-09-04T14:46:55.824506Z",
"structure_string": "Cs16 Te112\n1.0\n0.000000 -0.000000 13.691642\n19.309865 0.000000 0.000000\n0.000000 19.309865 0.000000\nCs Te\n16 112\ndirect\n0.506704 0.750000 0.750000 Cs\n0.006704 0.750000 0.750000 Cs\n0.493296 0.250000 0.250000 Cs\n0.993296 0.250000 0.250000 Cs\n0.000000 0.250000 0.750000 Cs\n0.500000 0.250000 0.750000 Cs\n0.500000 0.750000 0.250000 Cs\n0.000000 0.750000 0.250000 Cs\n0.250000 0.506334 0.493666 Cs\n0.750000 0.993666 0.493666 Cs\n0.750000 0.506334 0.006334 Cs\n0.250000 0.993666 0.006334 Cs\n0.750000 0.493666 0.506334 Cs\n0.250000 0.006334 0.506334 Cs\n0.250000 0.493666 0.993666 Cs\n0.750000 0.006334 0.993666 Cs\n0.318321 0.597516 0.800633 Te\n0.818321 0.902484 0.800633 Te\n0.818321 0.597516 0.699367 Te\n0.318321 0.902484 0.699367 Te\n0.818321 0.800633 0.597516 Te\n0.318321 0.699367 0.597516 Te\n0.318321 0.800633 0.902484 Te\n0.818321 0.699367 0.902484 Te\n0.681679 0.402484 0.199367 Te\n0.181679 0.097516 0.199367 Te\n0.181679 0.402484 0.300633 Te\n0.681679 0.097516 0.300633 Te\n0.181679 0.199367 0.402484 Te\n0.681679 0.300633 0.402484 Te\n0.681679 0.199367 0.097516 Te\n0.181679 0.300633 0.097516 Te\n0.202765 0.606441 0.680864 Te\n0.702765 0.893559 0.680864 Te\n0.702765 0.606441 0.819136 Te\n0.202765 0.893559 0.819136 Te\n0.702765 0.680864 0.606441 Te\n0.202765 0.819136 0.606441 Te\n0.202765 0.680864 0.893559 Te\n0.702765 0.819136 0.893559 Te\n0.797235 0.393559 0.319136 Te\n0.297235 0.106441 0.319136 Te\n0.297235 0.393559 0.180864 Te\n0.797235 0.106441 0.180864 Te\n0.297235 0.319136 0.393559 Te\n0.797235 0.180864 0.393559 Te\n0.797235 0.319136 0.106441 Te\n0.297235 0.180864 0.106441 Te\n0.302714 0.400166 0.688036 Te\n0.802714 0.099834 0.688036 Te\n0.802714 0.400166 0.811964 Te\n0.302714 0.099834 0.811964 Te\n0.802714 0.688036 0.400166 Te\n0.302714 0.811964 0.400166 Te\n0.302714 0.688036 0.099834 Te\n0.802714 0.811964 0.099834 Te\n0.697286 0.599834 0.311964 Te\n0.197286 0.900166 0.311964 Te\n0.197286 0.599834 0.188036 Te\n0.697286 0.900166 0.188036 Te\n0.197286 0.311964 0.599834 Te\n0.697286 0.188036 0.599834 Te\n0.697286 0.311964 0.900166 Te\n0.197286 0.188036 0.900166 Te\n0.171991 0.403370 0.799082 Te\n0.671991 0.096630 0.799082 Te\n0.671991 0.403370 0.700918 Te\n0.171991 0.096630 0.700918 Te\n0.671991 0.799082 0.403370 Te\n0.171991 0.700918 0.403370 Te\n0.171991 0.799082 0.096630 Te\n0.671991 0.700918 0.096630 Te\n0.828009 0.596630 0.200918 Te\n0.328009 0.903370 0.200918 Te\n0.328009 0.596630 0.299082 Te\n0.828009 0.903370 0.299082 Te\n0.328009 0.200918 0.596630 Te\n0.828009 0.299082 0.596630 Te\n0.828009 0.200918 0.903370 Te\n0.328009 0.299082 0.903370 Te\n0.036609 0.501957 0.748731 Te\n0.536609 0.998043 0.748731 Te\n0.536609 0.501957 0.751269 Te\n0.036609 0.998043 0.751269 Te\n0.536609 0.748731 0.501957 Te\n0.036609 0.751269 0.501957 Te\n0.036609 0.748731 0.998043 Te\n0.536609 0.751269 0.998043 Te\n0.963391 0.498043 0.251269 Te\n0.463391 0.001957 0.251269 Te\n0.463391 0.498043 0.248731 Te\n0.963391 0.001957 0.248731 Te\n0.463391 0.251269 0.498043 Te\n0.963391 0.248731 0.498043 Te\n0.963391 0.251269 0.001957 Te\n0.463391 0.248731 0.001957 Te\n0.006563 0.446718 0.595278 Te\n0.506564 0.053282 0.595278 Te\n0.506564 0.446718 0.904722 Te\n0.006563 0.053282 0.904722 Te\n0.506564 0.595278 0.446718 Te\n0.006563 0.904722 0.446718 Te\n0.006563 0.595278 0.053282 Te\n0.506564 0.904722 0.053282 Te\n0.993436 0.553282 0.404722 Te\n0.493437 0.946718 0.404722 Te\n0.493437 0.553282 0.095278 Te\n0.993436 0.946718 0.095278 Te\n0.493437 0.404722 0.553282 Te\n0.993436 0.095278 0.553282 Te\n0.993436 0.404722 0.946718 Te\n0.493437 0.095278 0.946718 Te\n0.006780 0.555187 0.907615 Te\n0.506780 0.944813 0.907615 Te\n0.506780 0.555187 0.592385 Te\n0.006780 0.944813 0.592385 Te\n0.506780 0.907615 0.555187 Te\n0.006780 0.592385 0.555187 Te\n0.006780 0.907615 0.944813 Te\n0.506780 0.592385 0.944813 Te\n0.993220 0.444813 0.092385 Te\n0.493220 0.055187 0.092385 Te\n0.493220 0.444813 0.407615 Te\n0.993220 0.055187 0.407615 Te\n0.493220 0.092385 0.444813 Te\n0.993220 0.407615 0.444813 Te\n0.993220 0.092385 0.055187 Te\n0.493220 0.407615 0.055187 Te\n",
"nsites": 128,
"nelements": 2,
"elements": [
"Cs",
"Te"
],
"chemical_system": "Cs-Te",
"density": 5.340071416590106,
"density_atomic": 0.02507240298994581,
"volume": 5105.214687691834,
"volume_molar": 24.019001140077865,
"formula_full": "Cs16 Te112",
"formula_reduced": "CsTe7",
"formula_anonymous": "AB7",
"energy": -441.12719308,
"energy_per_atom": -3.4463061959375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.86319308,
"band_gap": 0.1124,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.61e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.668000Z",
"spacegroup": 130
},
{
"id": "mp-569025",
"created_at": "2022-09-04T14:40:06.119586Z",
"structure_string": "Ba38 Na58 Li26\n1.0\n16.736538 0.000000 9.662844\n5.578846 15.779359 9.662844\n0.000000 0.000000 19.325689\nBa Na Li\n38 58 26\ndirect\n0.042404 0.641171 0.274022 Ba\n0.274022 0.641171 0.042404 Ba\n0.655727 0.655727 0.032818 Ba\n0.496817 0.496817 0.126937 Ba\n0.042404 0.042404 0.274022 Ba\n0.906965 0.279104 0.906965 Ba\n0.906965 0.906965 0.906965 Ba\n0.496817 0.126937 0.496817 Ba\n0.042404 0.274022 0.042404 Ba\n0.405404 0.405404 0.783789 Ba\n0.042404 0.274022 0.641171 Ba\n0.906965 0.906965 0.279104 Ba\n0.279104 0.906965 0.906965 Ba\n0.126937 0.879429 0.496817 Ba\n0.496817 0.496817 0.879429 Ba\n0.126937 0.496817 0.879429 Ba\n0.641171 0.042404 0.274022 Ba\n0.879429 0.496817 0.496817 Ba\n0.879429 0.496817 0.126937 Ba\n0.750000 0.750000 0.750000 Ba\n0.655727 0.032818 0.655727 Ba\n0.783789 0.405404 0.405404 Ba\n0.496817 0.126937 0.879429 Ba\n0.496817 0.879429 0.496817 Ba\n0.405404 0.405404 0.405404 Ba\n0.274022 0.042404 0.042404 Ba\n0.042404 0.641171 0.042404 Ba\n0.274022 0.042404 0.641171 Ba\n0.405404 0.783789 0.405404 Ba\n0.655727 0.655727 0.655727 Ba\n0.126937 0.496817 0.496817 Ba\n0.032818 0.655727 0.655727 Ba\n0.641171 0.042404 0.042404 Ba\n0.879429 0.126937 0.496817 Ba\n0.496817 0.879429 0.126937 Ba\n0.500000 0.500000 0.500000 Ba\n0.641171 0.274022 0.042404 Ba\n0.042404 0.042404 0.641171 Ba\n0.511950 0.698802 0.894624 Na\n0.267658 0.267658 0.832045 Na\n0.632639 0.267658 0.267658 Na\n0.049316 0.852053 0.049316 Na\n0.081763 0.762910 0.762910 Na\n0.762910 0.081763 0.392418 Na\n0.049316 0.049316 0.852053 Na\n0.832045 0.267658 0.632639 Na\n0.698802 0.894624 0.894624 Na\n0.454963 0.266899 0.639069 Na\n0.267658 0.632639 0.832045 Na\n0.639069 0.266899 0.454963 Na\n0.267658 0.632639 0.267658 Na\n0.639069 0.454963 0.639069 Na\n0.632639 0.832045 0.267658 Na\n0.454963 0.639069 0.639069 Na\n0.081763 0.392418 0.762910 Na\n0.511950 0.894624 0.698802 Na\n0.639069 0.639069 0.454963 Na\n0.894624 0.698802 0.894624 Na\n0.762910 0.762910 0.081763 Na\n0.639069 0.639069 0.266899 Na\n0.639069 0.454963 0.266899 Na\n0.392418 0.762910 0.081763 Na\n0.049316 0.049316 0.049316 Na\n0.840864 0.159136 0.840864 Na\n0.840864 0.159136 0.159136 Na\n0.632639 0.267658 0.832045 Na\n0.267658 0.832045 0.632639 Na\n0.392418 0.762910 0.762910 Na\n0.639069 0.266899 0.639069 Na\n0.840864 0.840864 0.159136 Na\n0.894624 0.894624 0.511950 Na\n0.511950 0.894624 0.894624 Na\n0.762910 0.392418 0.762910 Na\n0.852053 0.049316 0.049316 Na\n0.762910 0.081763 0.762910 Na\n0.159136 0.159136 0.840864 Na\n0.081763 0.762910 0.392418 Na\n0.832045 0.632639 0.267658 Na\n0.894624 0.511950 0.698802 Na\n0.762910 0.392418 0.081763 Na\n0.698802 0.894624 0.511950 Na\n0.832045 0.267658 0.267658 Na\n0.392418 0.081763 0.762910 Na\n0.267658 0.267658 0.632639 Na\n0.698802 0.511950 0.894624 Na\n0.267658 0.832045 0.267658 Na\n0.454963 0.639069 0.266899 Na\n0.266899 0.639069 0.639069 Na\n0.894624 0.511950 0.894624 Na\n0.894624 0.894624 0.698802 Na\n0.159136 0.840864 0.159136 Na\n0.894624 0.698802 0.511950 Na\n0.159136 0.840864 0.840864 Na\n0.266899 0.639069 0.454963 Na\n0.266899 0.454963 0.639069 Na\n0.762910 0.762910 0.392418 Na\n0.181623 0.181623 0.181623 Li\n0.181623 0.181623 0.455131 Li\n0.994094 0.456260 0.274823 Li\n0.387472 0.387472 0.112528 Li\n0.455131 0.181623 0.181623 Li\n0.289396 0.289396 0.131811 Li\n0.112528 0.387472 0.387472 Li\n0.274823 0.274823 0.994094 Li\n0.456260 0.274823 0.994094 Li\n0.274823 0.994094 0.456260 Li\n0.181623 0.455131 0.181623 Li\n0.274823 0.456260 0.274823 Li\n0.274823 0.274823 0.456260 Li\n0.456260 0.274823 0.274823 Li\n0.274823 0.994094 0.274823 Li\n0.131811 0.289396 0.289396 Li\n0.289396 0.131811 0.289396 Li\n0.456260 0.994094 0.274823 Li\n0.387472 0.112528 0.387472 Li\n0.289396 0.289396 0.289396 Li\n0.274823 0.456260 0.994094 Li\n0.112528 0.387472 0.112528 Li\n0.994094 0.274823 0.456260 Li\n0.387472 0.112528 0.112528 Li\n0.994094 0.274823 0.274823 Li\n0.112528 0.112528 0.387472 Li\n",
"nsites": 122,
"nelements": 3,
"elements": [
"Ba",
"Na",
"Li"
],
"chemical_system": "Ba-Li-Na",
"density": 2.1903952929286743,
"density_atomic": 0.023903960329851048,
"volume": 5103.756796636226,
"volume_molar": 25.19306707717217,
"formula_full": "Ba38 Na58 Li26",
"formula_reduced": "Ba19Na29Li13",
"formula_anonymous": "A13B19C29",
"energy": -201.00728663,
"energy_per_atom": -1.6476007100819674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.00728663,
"band_gap": 0.0094,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2211337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.395000Z",
"spacegroup": 216
},
{
"id": "mp-685416",
"created_at": "2022-09-04T14:45:20.493369Z",
"structure_string": "K24 Zr18 Se91\n1.0\n18.321915 -0.083359 1.013899\n6.759717 16.564340 6.247154\n2.703564 1.804111 17.564095\nK Zr Se\n24 18 91\ndirect\n0.823845 0.221408 0.318884 K\n0.220160 0.092781 0.741671 K\n0.120869 0.422061 0.070396 K\n0.065980 0.457352 0.657014 K\n0.084471 0.819835 0.947135 K\n0.323385 0.064374 0.972625 K\n0.233931 0.436305 0.278028 K\n0.243398 0.568433 0.476908 K\n0.300154 0.413934 0.815611 K\n0.718546 0.024527 0.436738 K\n0.464898 0.559436 0.743309 K\n0.345489 0.714267 0.042041 K\n0.511317 0.256335 0.064321 K\n0.534642 0.412633 0.290466 K\n0.518097 0.035287 0.332045 K\n0.667003 0.657473 0.099797 K\n0.857271 0.419991 0.462659 K\n0.778682 0.486292 0.763369 K\n0.627240 0.953071 0.082712 K\n0.008527 0.260485 0.967285 K\n0.962979 0.611743 0.233632 K\n0.720744 0.760585 0.627623 K\n0.811526 0.928941 0.213004 K\n0.018295 0.832432 0.660843 K\n0.081830 0.102738 0.533754 Zr\n0.945220 0.568978 0.825223 Zr\n0.114075 0.301973 0.505610 Zr\n0.139280 0.805749 0.273580 Zr\n0.301753 0.208921 0.150014 Zr\n0.719093 0.246952 0.854121 Zr\n0.557518 0.219604 0.804167 Zr\n0.187100 0.829125 0.442079 Zr\n0.310003 0.809180 0.773860 Zr\n0.718557 0.216595 0.122617 Zr\n0.797172 0.831342 0.849224 Zr\n0.419570 0.752831 0.247027 Zr\n0.632245 0.979945 0.808586 Zr\n0.502061 0.834741 0.856688 Zr\n0.935646 0.183295 0.782757 Zr\n0.901058 0.656243 0.510571 Zr\n0.041390 0.271225 0.331522 Zr\n0.967849 0.886408 0.415530 Zr\n0.886248 0.034585 0.303343 Se\n0.071638 0.848365 0.135341 Se\n0.034999 0.087249 0.416560 Se\n0.996697 0.396599 0.561164 Se\n0.065942 0.397578 0.350225 Se\n0.052128 0.182061 0.636598 Se\n0.167045 0.198631 0.860702 Se\n0.267267 0.263404 0.552327 Se\n0.062075 0.703511 0.292798 Se\n0.163872 0.214451 0.113064 Se\n0.184066 0.600012 0.008774 Se\n0.084492 0.747672 0.502996 Se\n0.920585 0.056485 0.157146 Se\n0.503681 0.078849 0.498014 Se\n0.134164 0.627450 0.125278 Se\n0.191280 0.408641 0.486676 Se\n0.175163 0.197584 0.253996 Se\n0.749262 0.572009 0.942655 Se\n0.004540 0.622822 0.903043 Se\n0.207472 0.850014 0.122338 Se\n0.217315 0.307554 0.763856 Se\n0.372894 0.216127 0.256754 Se\n0.841778 0.288266 0.856442 Se\n0.154174 0.968713 0.471794 Se\n0.735941 0.323917 0.451412 Se\n0.461396 0.959143 0.230400 Se\n0.164205 0.840964 0.746061 Se\n0.324614 0.795704 0.493256 Se\n0.273013 0.746469 0.344215 Se\n0.336001 0.660914 0.876107 Se\n0.316742 0.335279 0.019829 Se\n0.344860 0.059895 0.151235 Se\n0.362520 0.452620 0.069624 Se\n0.328145 0.564912 0.625949 Se\n0.566288 0.197725 0.370919 Se\n0.580760 0.218502 0.487255 Se\n0.606071 0.629325 0.782405 Se\n0.624835 0.144725 0.942751 Se\n0.596584 0.353208 0.754142 Se\n0.485379 0.980208 0.870397 Se\n0.346094 0.887404 0.841438 Se\n0.619444 0.137171 0.715449 Se\n0.413098 0.227426 0.826967 Se\n0.549661 0.797947 0.164434 Se\n0.412392 0.846342 0.328830 Se\n0.661713 0.095764 0.193196 Se\n0.400507 0.609944 0.262258 Se\n0.530827 0.596146 0.280223 Se\n0.378233 0.849814 0.100283 Se\n0.410460 0.353263 0.198428 Se\n0.400985 0.904153 0.560299 Se\n0.408277 0.767323 0.663314 Se\n0.617940 0.426582 0.440082 Se\n0.640198 0.544758 0.923578 Se\n0.738330 0.941870 0.910909 Se\n0.526184 0.703985 0.987931 Se\n0.669407 0.308433 0.970494 Se\n0.799301 0.224513 0.708146 Se\n0.712934 0.181909 0.509612 Se\n0.868367 0.205360 0.102333 Se\n0.514290 0.991061 0.726508 Se\n0.259733 0.705582 0.608578 Se\n0.898611 0.960963 0.504191 Se\n0.176575 0.182932 0.440066 Se\n0.557599 0.785400 0.734209 Se\n0.649458 0.862809 0.285262 Se\n0.659276 0.747787 0.260013 Se\n0.822139 0.105174 0.842204 Se\n0.335179 0.249868 0.703766 Se\n0.966996 0.285728 0.207035 Se\n0.828516 0.821435 0.699266 Se\n0.820967 0.547037 0.561349 Se\n0.065080 0.449938 0.851911 Se\n0.524127 0.930161 0.567980 Se\n0.051846 0.035828 0.847616 Se\n0.668025 0.804047 0.872518 Se\n0.946433 0.232547 0.463858 Se\n0.866996 0.467002 0.926604 Se\n0.927078 0.346013 0.704611 Se\n0.758305 0.692822 0.470045 Se\n0.956946 0.411694 0.213832 Se\n0.765636 0.741411 0.160840 Se\n0.871554 0.815145 0.409472 Se\n0.914104 0.636138 0.666232 Se\n0.025467 0.591498 0.432795 Se\n0.765649 0.960089 0.694924 Se\n0.935735 0.750720 0.920211 Se\n0.089914 0.935518 0.309059 Se\n0.666127 0.308658 0.197253 Se\n0.981358 0.098111 0.942054 Se\n0.129824 0.995627 0.691980 Se\n",
"nsites": 133,
"nelements": 3,
"elements": [
"K",
"Zr",
"Se"
],
"chemical_system": "K-Se-Zr",
"density": 3.1800094535223185,
"density_atomic": 0.026081063642737382,
"volume": 5099.4852749050215,
"volume_molar": 23.090088818816042,
"formula_full": "K24 Zr18 Se91",
"formula_reduced": "K24Zr18Se91",
"formula_anonymous": "A18B24C91",
"energy": -641.0704648,
"energy_per_atom": -4.820078682706766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -598.1184648,
"band_gap": 0.014,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.989203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.353000Z",
"spacegroup": 1
},
{
"id": "mp-1199827",
"created_at": "2022-09-04T14:47:18.011038Z",
"structure_string": "Ba32 Ge172\n1.0\n-10.840037 -10.840037 10.840037\n-10.840037 10.840037 -10.840037\n10.840037 -10.840037 -10.840037\nBa Ge\n32 172\ndirect\n-0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n-0.000000 0.000000 -0.000000 Ba\n0.755627 0.377813 0.627813 Ba\n0.744373 0.872187 0.122187 Ba\n0.750000 0.122187 0.377813 Ba\n0.750000 0.627813 0.872187 Ba\n0.627813 0.755627 0.377813 Ba\n0.122187 0.744373 0.872187 Ba\n0.377813 0.750000 0.122187 Ba\n0.872187 0.750000 0.627813 Ba\n0.377813 0.627813 0.755627 Ba\n0.872187 0.122187 0.744373 Ba\n0.122187 0.377813 0.750000 Ba\n0.627813 0.872187 0.750000 Ba\n0.244373 0.622187 0.372187 Ba\n0.255627 0.127813 0.877813 Ba\n0.250000 0.877813 0.622187 Ba\n0.250000 0.372187 0.127813 Ba\n0.372187 0.244373 0.622187 Ba\n0.877813 0.255627 0.127813 Ba\n0.622187 0.250000 0.877813 Ba\n0.127813 0.250000 0.372187 Ba\n0.622187 0.372187 0.244373 Ba\n0.127813 0.877813 0.255627 Ba\n0.877813 0.622187 0.250000 Ba\n0.372187 0.127813 0.250000 Ba\n0.250000 0.375000 0.625000 Ge\n0.750000 0.125000 0.875000 Ge\n0.625000 0.250000 0.375000 Ge\n0.875000 0.750000 0.125000 Ge\n0.375000 0.625000 0.250000 Ge\n0.125000 0.875000 0.750000 Ge\n0.750000 0.625000 0.375000 Ge\n0.250000 0.875000 0.125000 Ge\n0.375000 0.750000 0.625000 Ge\n0.125000 0.250000 0.875000 Ge\n0.625000 0.375000 0.750000 Ge\n0.875000 0.125000 0.250000 Ge\n-0.000000 0.500000 0.816574 Ge\n0.500000 0.816574 -0.000000 Ge\n0.816574 -0.000000 0.500000 Ge\n0.683426 0.683426 0.683426 Ge\n0.000000 0.500000 0.183426 Ge\n0.500000 0.183426 0.000000 Ge\n0.183426 0.000000 0.500000 Ge\n0.316574 0.316574 0.316574 Ge\n0.000000 0.500000 0.316574 Ge\n0.316574 -0.000000 0.500000 Ge\n0.500000 0.316574 0.000000 Ge\n0.183426 0.183426 0.183426 Ge\n-0.000000 0.500000 0.683426 Ge\n0.683426 -0.000000 0.500000 Ge\n0.500000 0.683426 -0.000000 Ge\n0.816574 0.816574 0.816574 Ge\n0.685726 0.501046 0.504925 Ge\n0.814274 0.819198 0.315320 Ge\n0.503879 0.998954 0.184680 Ge\n0.996121 0.680802 0.995075 Ge\n0.504925 0.685726 0.501046 Ge\n0.315320 0.814274 0.819198 Ge\n0.184680 0.503879 0.998954 Ge\n0.995075 0.996121 0.680802 Ge\n0.501046 0.504925 0.685726 Ge\n0.819198 0.315320 0.814274 Ge\n0.998954 0.184680 0.503879 Ge\n0.680802 0.995075 0.996121 Ge\n0.314274 0.498954 0.495075 Ge\n0.185726 0.180802 0.684680 Ge\n0.496121 0.001046 0.815320 Ge\n0.003879 0.319198 0.004925 Ge\n0.495075 0.314274 0.498954 Ge\n0.684680 0.185726 0.180802 Ge\n0.815320 0.496121 0.001046 Ge\n0.004925 0.003879 0.319198 Ge\n0.498954 0.495075 0.314274 Ge\n0.180802 0.684680 0.185726 Ge\n0.001046 0.815320 0.496121 Ge\n0.319198 0.004925 0.003879 Ge\n0.001046 0.185726 0.004925 Ge\n0.319198 0.314274 0.815320 Ge\n0.498954 0.003879 0.684680 Ge\n0.180802 0.496121 0.495075 Ge\n0.185726 0.004925 0.001046 Ge\n0.314274 0.815320 0.319198 Ge\n0.003879 0.684680 0.498954 Ge\n0.496121 0.495075 0.180802 Ge\n0.004925 0.001046 0.185726 Ge\n0.815320 0.319198 0.314274 Ge\n0.684680 0.498954 0.003879 Ge\n0.495075 0.180802 0.496121 Ge\n0.998954 0.814274 0.995075 Ge\n0.680802 0.685726 0.184680 Ge\n0.501046 0.996121 0.315320 Ge\n0.819198 0.503879 0.504925 Ge\n0.814274 0.995075 0.998954 Ge\n0.685726 0.184680 0.680802 Ge\n0.996121 0.315320 0.501046 Ge\n0.503879 0.504925 0.819198 Ge\n0.995075 0.998954 0.814274 Ge\n0.184680 0.680802 0.685726 Ge\n0.315320 0.501046 0.996121 Ge\n0.504925 0.819198 0.503879 Ge\n0.902603 0.056472 0.347186 Ge\n0.597397 0.444584 0.653870 Ge\n0.790714 0.443528 0.846130 Ge\n0.709286 0.055416 0.152814 Ge\n0.347186 0.902603 0.056472 Ge\n0.653870 0.597397 0.444584 Ge\n0.846130 0.790714 0.443528 Ge\n0.152814 0.709286 0.055416 Ge\n0.056472 0.347186 0.902603 Ge\n0.444584 0.653870 0.597397 Ge\n0.443528 0.846130 0.790714 Ge\n0.055416 0.152814 0.709286 Ge\n0.097397 0.943528 0.652814 Ge\n0.402603 0.555416 0.346130 Ge\n0.209286 0.556472 0.153870 Ge\n0.290714 0.944584 0.847186 Ge\n0.652814 0.097397 0.943528 Ge\n0.346130 0.402603 0.555416 Ge\n0.153870 0.209286 0.556472 Ge\n0.847186 0.290714 0.944584 Ge\n0.943528 0.652814 0.097397 Ge\n0.555416 0.346130 0.402603 Ge\n0.556472 0.153870 0.209286 Ge\n0.944584 0.847186 0.290714 Ge\n0.556472 0.402603 0.847186 Ge\n0.944584 0.097397 0.153870 Ge\n0.943528 0.290714 0.346130 Ge\n0.555416 0.209286 0.652814 Ge\n0.402603 0.847186 0.556472 Ge\n0.097397 0.153870 0.944584 Ge\n0.290714 0.346130 0.943528 Ge\n0.209286 0.652814 0.555416 Ge\n0.847186 0.556472 0.402603 Ge\n0.153870 0.944584 0.097397 Ge\n0.346130 0.943528 0.290714 Ge\n0.652814 0.555416 0.209286 Ge\n0.443528 0.597397 0.152814 Ge\n0.055416 0.902603 0.846130 Ge\n0.056472 0.709286 0.653870 Ge\n0.444584 0.790714 0.347186 Ge\n0.597397 0.152814 0.443528 Ge\n0.902603 0.846130 0.055416 Ge\n0.709286 0.653870 0.056472 Ge\n0.790714 0.347186 0.444584 Ge\n0.152814 0.443528 0.597397 Ge\n0.846130 0.055416 0.902603 Ge\n0.653870 0.056472 0.709286 Ge\n0.347186 0.444584 0.790714 Ge\n0.898410 0.563944 0.832432 Ge\n0.601590 0.934021 0.165533 Ge\n0.768488 0.936056 0.334467 Ge\n0.731512 0.565979 0.667568 Ge\n0.832432 0.898410 0.563944 Ge\n0.165533 0.601590 0.934021 Ge\n0.334467 0.768488 0.936056 Ge\n0.667568 0.731512 0.565979 Ge\n0.563944 0.832432 0.898410 Ge\n0.934021 0.165533 0.601590 Ge\n0.936056 0.334467 0.768488 Ge\n0.565979 0.667568 0.731512 Ge\n0.101590 0.436056 0.167568 Ge\n0.398410 0.065979 0.834467 Ge\n0.231512 0.063944 0.665533 Ge\n0.268488 0.434021 0.332432 Ge\n0.167568 0.101590 0.436056 Ge\n0.834467 0.398410 0.065979 Ge\n0.665533 0.231512 0.063944 Ge\n0.332432 0.268488 0.434021 Ge\n0.436056 0.167568 0.101590 Ge\n0.065979 0.834467 0.398410 Ge\n0.063944 0.665533 0.231512 Ge\n0.434021 0.332432 0.268488 Ge\n0.063944 0.398410 0.332432 Ge\n0.434021 0.101590 0.665533 Ge\n0.436056 0.268488 0.834467 Ge\n0.065979 0.231512 0.167568 Ge\n0.398410 0.332432 0.063944 Ge\n0.101590 0.665533 0.434021 Ge\n0.268488 0.834467 0.436056 Ge\n0.231512 0.167568 0.065979 Ge\n0.332432 0.063944 0.398410 Ge\n0.665533 0.434021 0.101590 Ge\n0.834467 0.436056 0.268488 Ge\n0.167568 0.065979 0.231512 Ge\n0.936056 0.601590 0.667568 Ge\n0.565979 0.898410 0.334467 Ge\n0.563944 0.731512 0.165533 Ge\n0.934021 0.768488 0.832432 Ge\n0.601590 0.667568 0.936056 Ge\n0.898410 0.334467 0.565979 Ge\n0.731512 0.165533 0.563944 Ge\n0.768488 0.832432 0.934021 Ge\n0.667568 0.936056 0.601590 Ge\n0.334467 0.565979 0.898410 Ge\n0.165533 0.563944 0.731512 Ge\n0.832432 0.934021 0.768488 Ge\n",
"nsites": 204,
"nelements": 2,
"elements": [
"Ba",
"Ge"
],
"chemical_system": "Ba-Ge",
"density": 5.5041343002211445,
"density_atomic": 0.04003850771258579,
"volume": 5095.09498866448,
"volume_molar": 15.040872160445149,
"formula_full": "Ba32 Ge172",
"formula_reduced": "Ba8Ge43",
"formula_anonymous": "A8B43",
"energy": -900.90496081,
"energy_per_atom": -4.416200788284314,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -900.90496081,
"band_gap": 0.0229999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0075656,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.650000Z",
"spacegroup": 230
},
{
"id": "mp-570185",
"created_at": "2022-09-04T14:46:07.904082Z",
"structure_string": "Ba38 Na58 Li26 N1\n1.0\n16.721003 0.000000 9.653876\n5.573667 15.764713 9.653876\n0.000000 0.000000 19.307751\nBa Na Li N\n38 58 26 1\ndirect\n0.532722 0.155759 0.155759 Ba\n0.379513 0.626659 0.996914 Ba\n0.905680 0.282961 0.905680 Ba\n0.773571 0.544565 0.544565 Ba\n0.544565 0.137298 0.544565 Ba\n0.996914 0.996914 0.379513 Ba\n0.996914 0.996914 0.626659 Ba\n0.379513 0.996914 0.626659 Ba\n0.905680 0.905680 0.905680 Ba\n0.544565 0.773571 0.137298 Ba\n0.996914 0.626659 0.379513 Ba\n0.773571 0.137298 0.544565 Ba\n0.406912 0.406912 0.779264 Ba\n0.250000 0.250000 0.250000 Ba\n0.626659 0.996914 0.996914 Ba\n0.544565 0.544565 0.773571 Ba\n0.155759 0.532722 0.155759 Ba\n0.905680 0.905680 0.282961 Ba\n0.406912 0.406912 0.406912 Ba\n0.155759 0.155759 0.532722 Ba\n0.544565 0.544565 0.137298 Ba\n0.282961 0.905680 0.905680 Ba\n0.406912 0.779264 0.406912 Ba\n0.137298 0.544565 0.773571 Ba\n0.544565 0.137298 0.773571 Ba\n0.996914 0.626659 0.996914 Ba\n0.773571 0.544565 0.137298 Ba\n0.996914 0.379513 0.996914 Ba\n0.155759 0.155759 0.155759 Ba\n0.779264 0.406912 0.406912 Ba\n0.626659 0.379513 0.996914 Ba\n0.626659 0.996914 0.379513 Ba\n0.000000 0.000000 0.000000 Ba\n0.996914 0.379513 0.626659 Ba\n0.544565 0.773571 0.544565 Ba\n0.379513 0.996914 0.996914 Ba\n0.137298 0.544565 0.544565 Ba\n0.137298 0.773571 0.544565 Ba\n0.139253 0.955037 0.766457 Na\n0.198601 0.012388 0.394505 Na\n0.893073 0.581146 0.262890 Na\n0.549843 0.549843 0.549843 Na\n0.955037 0.139253 0.139253 Na\n0.131994 0.767646 0.767646 Na\n0.767646 0.131994 0.767646 Na\n0.262890 0.893073 0.262890 Na\n0.394505 0.012388 0.394505 Na\n0.262890 0.262890 0.893073 Na\n0.198601 0.394505 0.012388 Na\n0.131994 0.767646 0.332714 Na\n0.394505 0.394505 0.198601 Na\n0.767646 0.131994 0.332714 Na\n0.581146 0.262890 0.262890 Na\n0.659686 0.340314 0.340314 Na\n0.340314 0.659686 0.340314 Na\n0.262890 0.262890 0.581146 Na\n0.198601 0.394505 0.394505 Na\n0.955037 0.139253 0.766457 Na\n0.394505 0.394505 0.012388 Na\n0.394505 0.198601 0.012388 Na\n0.262890 0.581146 0.262890 Na\n0.340314 0.340314 0.659686 Na\n0.350471 0.549843 0.549843 Na\n0.332714 0.767646 0.767646 Na\n0.139253 0.139253 0.955037 Na\n0.767646 0.332714 0.131994 Na\n0.659686 0.340314 0.659686 Na\n0.767646 0.767646 0.131994 Na\n0.581146 0.262890 0.893073 Na\n0.767646 0.767646 0.332714 Na\n0.332714 0.767646 0.131994 Na\n0.012388 0.394505 0.198601 Na\n0.394505 0.198601 0.394505 Na\n0.766457 0.139253 0.955037 Na\n0.766457 0.955037 0.139253 Na\n0.262890 0.581146 0.893073 Na\n0.549843 0.549843 0.350471 Na\n0.955037 0.766457 0.139253 Na\n0.767646 0.332714 0.767646 Na\n0.139253 0.766457 0.139253 Na\n0.340314 0.659686 0.659686 Na\n0.262890 0.893073 0.581146 Na\n0.012388 0.198601 0.394505 Na\n0.139253 0.766457 0.955037 Na\n0.131994 0.332714 0.767646 Na\n0.659686 0.659686 0.340314 Na\n0.581146 0.893073 0.262890 Na\n0.549843 0.350471 0.549843 Na\n0.139253 0.139253 0.766457 Na\n0.332714 0.131994 0.767646 Na\n0.893073 0.262890 0.262890 Na\n0.394505 0.012388 0.198601 Na\n0.893073 0.262890 0.581146 Na\n0.012388 0.394505 0.394505 Na\n0.766457 0.139253 0.139253 Na\n0.139253 0.955037 0.139253 Na\n0.630926 0.789691 0.789691 Li\n0.775987 0.954782 0.775987 Li\n0.789691 0.789691 0.630926 Li\n0.692072 0.923785 0.692072 Li\n0.775987 0.775987 0.954782 Li\n0.610618 0.610618 0.889382 Li\n0.954782 0.493243 0.775987 Li\n0.954782 0.775987 0.493243 Li\n0.775987 0.954782 0.493243 Li\n0.889382 0.610618 0.889382 Li\n0.889382 0.610618 0.610618 Li\n0.775987 0.493243 0.775987 Li\n0.775987 0.493243 0.954782 Li\n0.692072 0.692072 0.692072 Li\n0.789691 0.630926 0.789691 Li\n0.610618 0.889382 0.610618 Li\n0.692072 0.692072 0.923785 Li\n0.954782 0.775987 0.775987 Li\n0.493243 0.775987 0.775987 Li\n0.789691 0.789691 0.789691 Li\n0.493243 0.775987 0.954782 Li\n0.493243 0.954782 0.775987 Li\n0.923785 0.692072 0.692072 Li\n0.775987 0.775987 0.493243 Li\n0.889382 0.889382 0.610618 Li\n0.610618 0.889382 0.889382 Li\n0.750000 0.750000 0.750000 N\n",
"nsites": 123,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Li",
"N"
],
"chemical_system": "Ba-Li-N-Na",
"density": 2.2010758398959753,
"density_atomic": 0.024167127234871272,
"volume": 5089.558175641192,
"volume_molar": 24.91872824383745,
"formula_full": "Ba38 Na58 Li26 N1",
"formula_reduced": "Ba38Na58Li26N",
"formula_anonymous": "AB26C38D58",
"energy": -210.01245506,
"energy_per_atom": -1.7074183338211382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.65145506,
"band_gap": 0.0236999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0464199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.016000Z",
"spacegroup": 216
},
{
"id": "mp-1205185",
"created_at": "2022-09-04T14:40:30.641778Z",
"structure_string": "Rb48 Sc32 As48 O192\n1.0\n17.199585 -0.000000 -0.000000\n0.000000 17.199585 0.000000\n0.000000 0.000000 17.199585\nRb Sc As O\n48 32 48 192\ndirect\n0.494432 0.745136 0.997568 Rb\n0.505568 0.245136 0.502432 Rb\n0.005568 0.254864 0.497568 Rb\n0.994432 0.754864 0.002432 Rb\n0.997568 0.494432 0.745136 Rb\n0.502432 0.505568 0.245136 Rb\n0.497568 0.005568 0.254864 Rb\n0.002432 0.994432 0.754864 Rb\n0.745136 0.997568 0.494432 Rb\n0.245136 0.502432 0.505568 Rb\n0.254864 0.497568 0.005568 Rb\n0.754864 0.002432 0.994432 Rb\n0.505568 0.254864 0.002432 Rb\n0.494432 0.754864 0.497568 Rb\n0.994432 0.745136 0.502432 Rb\n0.005568 0.245136 0.997568 Rb\n0.002432 0.505568 0.254864 Rb\n0.497568 0.494432 0.754864 Rb\n0.502432 0.994432 0.745136 Rb\n0.997568 0.005568 0.245136 Rb\n0.254864 0.002432 0.505568 Rb\n0.754864 0.497568 0.494432 Rb\n0.745136 0.502432 0.994432 Rb\n0.245136 0.997568 0.005568 Rb\n0.369516 0.630484 0.130484 Rb\n0.630484 0.130484 0.369516 Rb\n0.130484 0.369516 0.630484 Rb\n0.869516 0.869516 0.869516 Rb\n0.630484 0.369516 0.869516 Rb\n0.369516 0.869516 0.630484 Rb\n0.869516 0.630484 0.369516 Rb\n0.130484 0.130484 0.130484 Rb\n0.248083 0.751917 0.251917 Rb\n0.751917 0.251917 0.248083 Rb\n0.251917 0.248083 0.751917 Rb\n0.748083 0.748083 0.748083 Rb\n0.751917 0.248083 0.748083 Rb\n0.248083 0.748083 0.751917 Rb\n0.748083 0.751917 0.248083 Rb\n0.251917 0.251917 0.251917 Rb\n0.124650 0.875350 0.375350 Rb\n0.875350 0.375350 0.124650 Rb\n0.375350 0.124650 0.875350 Rb\n0.624650 0.624650 0.624650 Rb\n0.875350 0.124650 0.624650 Rb\n0.124650 0.624650 0.875350 Rb\n0.624650 0.875350 0.124650 Rb\n0.375350 0.375350 0.375350 Rb\n0.283102 0.997056 0.250806 Sc\n0.716898 0.497056 0.249194 Sc\n0.216898 0.002944 0.750806 Sc\n0.783102 0.502944 0.749194 Sc\n0.250806 0.283102 0.997056 Sc\n0.249194 0.716898 0.497056 Sc\n0.750806 0.216898 0.002944 Sc\n0.749194 0.783102 0.502944 Sc\n0.997056 0.250806 0.283102 Sc\n0.497056 0.249194 0.716898 Sc\n0.002944 0.750806 0.216898 Sc\n0.502944 0.749194 0.783102 Sc\n0.716898 0.002944 0.749194 Sc\n0.283102 0.502944 0.750806 Sc\n0.783102 0.997056 0.249194 Sc\n0.216898 0.497056 0.250806 Sc\n0.749194 0.716898 0.002944 Sc\n0.750806 0.283102 0.502944 Sc\n0.249194 0.783102 0.997056 Sc\n0.250806 0.216898 0.497056 Sc\n0.002944 0.749194 0.716898 Sc\n0.502944 0.750806 0.283102 Sc\n0.997056 0.249194 0.783102 Sc\n0.497056 0.250806 0.216898 Sc\n0.500000 -0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 -0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.500000 -0.000000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 -0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.361326 0.131009 0.099436 As\n0.638674 0.631009 0.400564 As\n0.138674 0.868991 0.599436 As\n0.861326 0.368991 0.900564 As\n0.099436 0.361326 0.131009 As\n0.400564 0.638674 0.631009 As\n0.599436 0.138674 0.868991 As\n0.900564 0.861326 0.368991 As\n0.131009 0.099436 0.361326 As\n0.631009 0.400564 0.638674 As\n0.868991 0.599436 0.138674 As\n0.368991 0.900564 0.861326 As\n0.638674 0.868991 0.900564 As\n0.361326 0.368991 0.599436 As\n0.861326 0.131009 0.400564 As\n0.138674 0.631009 0.099436 As\n0.900564 0.638674 0.868991 As\n0.599436 0.361326 0.368991 As\n0.400564 0.861326 0.131009 As\n0.099436 0.138674 0.631009 As\n0.868991 0.900564 0.638674 As\n0.368991 0.599436 0.361326 As\n0.131009 0.400564 0.861326 As\n0.631009 0.099436 0.138674 As\n0.365419 0.869186 0.395757 As\n0.634581 0.369186 0.104243 As\n0.134581 0.130814 0.895757 As\n0.865419 0.630814 0.604243 As\n0.395757 0.365419 0.869186 As\n0.104243 0.634581 0.369186 As\n0.895757 0.134581 0.130814 As\n0.604243 0.865419 0.630814 As\n0.869186 0.395757 0.365419 As\n0.369186 0.104243 0.634581 As\n0.130814 0.895757 0.134581 As\n0.630814 0.604243 0.865419 As\n0.634581 0.130814 0.604243 As\n0.365419 0.630814 0.895757 As\n0.865419 0.869186 0.104243 As\n0.134581 0.369186 0.395757 As\n0.604243 0.634581 0.130814 As\n0.895757 0.365419 0.630814 As\n0.104243 0.865419 0.869186 As\n0.395757 0.134581 0.369186 As\n0.130814 0.604243 0.634581 As\n0.630814 0.895757 0.365419 As\n0.869186 0.104243 0.865419 As\n0.369186 0.395757 0.134581 As\n0.399602 0.061330 0.038423 O\n0.600398 0.561330 0.461577 O\n0.100398 0.938670 0.538423 O\n0.899602 0.438670 0.961577 O\n0.038423 0.399602 0.061330 O\n0.461577 0.600398 0.561330 O\n0.538423 0.100398 0.938670 O\n0.961577 0.899602 0.438670 O\n0.061330 0.038423 0.399602 O\n0.561330 0.461577 0.600398 O\n0.938670 0.538423 0.100398 O\n0.438670 0.961577 0.899602 O\n0.600398 0.938670 0.961577 O\n0.399602 0.438670 0.538423 O\n0.899602 0.061330 0.461577 O\n0.100398 0.561330 0.038423 O\n0.961577 0.600398 0.938670 O\n0.538423 0.399602 0.438670 O\n0.461577 0.899602 0.061330 O\n0.038423 0.100398 0.561330 O\n0.938670 0.961577 0.600398 O\n0.438670 0.538423 0.399602 O\n0.061330 0.461577 0.899602 O\n0.561330 0.038423 0.100398 O\n0.307445 0.092604 0.174822 O\n0.692555 0.592604 0.325178 O\n0.192555 0.907396 0.674822 O\n0.807445 0.407396 0.825178 O\n0.174822 0.307445 0.092604 O\n0.325178 0.692555 0.592604 O\n0.674822 0.192555 0.907396 O\n0.825178 0.807445 0.407396 O\n0.092604 0.174822 0.307445 O\n0.592604 0.325178 0.692555 O\n0.907396 0.674822 0.192555 O\n0.407396 0.825178 0.807445 O\n0.692555 0.907396 0.825178 O\n0.307445 0.407396 0.674822 O\n0.807445 0.092604 0.325178 O\n0.192555 0.592604 0.174822 O\n0.825178 0.692555 0.907396 O\n0.674822 0.307445 0.407396 O\n0.325178 0.807445 0.092604 O\n0.174822 0.192555 0.592604 O\n0.907396 0.825178 0.692555 O\n0.407396 0.674822 0.307445 O\n0.092604 0.325178 0.807445 O\n0.592604 0.174822 0.192555 O\n0.370527 0.932644 0.193075 O\n0.629473 0.432644 0.306925 O\n0.129473 0.067356 0.693075 O\n0.870527 0.567356 0.806925 O\n0.193075 0.370527 0.932644 O\n0.306925 0.629473 0.432644 O\n0.693075 0.129473 0.067356 O\n0.806925 0.870527 0.567356 O\n0.932644 0.193075 0.370527 O\n0.432644 0.306925 0.629473 O\n0.067356 0.693075 0.129473 O\n0.567356 0.806925 0.870527 O\n0.629473 0.067356 0.806925 O\n0.370527 0.567356 0.693075 O\n0.870527 0.932644 0.306925 O\n0.129473 0.432644 0.193075 O\n0.806925 0.629473 0.067356 O\n0.693075 0.370527 0.567356 O\n0.306925 0.870527 0.932644 O\n0.193075 0.129473 0.432644 O\n0.067356 0.806925 0.629473 O\n0.567356 0.693075 0.370527 O\n0.932644 0.306925 0.870527 O\n0.432644 0.193075 0.129473 O\n0.177505 0.042395 0.293058 O\n0.822495 0.542395 0.206942 O\n0.322495 0.957605 0.793058 O\n0.677505 0.457605 0.706942 O\n0.293058 0.177505 0.042395 O\n0.206942 0.822495 0.542395 O\n0.793058 0.322495 0.957605 O\n0.706942 0.677505 0.457605 O\n0.042395 0.293058 0.177505 O\n0.542395 0.206942 0.822495 O\n0.957605 0.793058 0.322495 O\n0.457605 0.706942 0.677505 O\n0.822495 0.957605 0.706942 O\n0.177505 0.457605 0.793058 O\n0.677505 0.042395 0.206942 O\n0.322495 0.542395 0.293058 O\n0.706942 0.822495 0.957605 O\n0.793058 0.177505 0.457605 O\n0.206942 0.677505 0.042395 O\n0.293058 0.322495 0.542395 O\n0.957605 0.706942 0.822495 O\n0.457605 0.793058 0.177505 O\n0.042395 0.206942 0.677505 O\n0.542395 0.293058 0.322495 O\n0.289423 0.904663 0.340157 O\n0.710577 0.404663 0.159843 O\n0.210577 0.095337 0.840157 O\n0.789423 0.595337 0.659843 O\n0.340157 0.289423 0.904663 O\n0.159843 0.710577 0.404663 O\n0.840157 0.210577 0.095337 O\n0.659843 0.789423 0.595337 O\n0.904663 0.340157 0.289423 O\n0.404663 0.159843 0.710577 O\n0.095337 0.840157 0.210577 O\n0.595337 0.659843 0.789423 O\n0.710577 0.095337 0.659843 O\n0.289423 0.595337 0.840157 O\n0.789423 0.904663 0.159843 O\n0.210577 0.404663 0.340157 O\n0.659843 0.710577 0.095337 O\n0.840157 0.289423 0.595337 O\n0.159843 0.789423 0.904663 O\n0.340157 0.210577 0.404663 O\n0.095337 0.659843 0.710577 O\n0.595337 0.840157 0.289423 O\n0.904663 0.159843 0.789423 O\n0.404663 0.340157 0.210577 O\n0.399618 0.934033 0.464898 O\n0.600382 0.434033 0.035102 O\n0.100382 0.065967 0.964898 O\n0.899618 0.565967 0.535102 O\n0.464898 0.399618 0.934033 O\n0.035102 0.600382 0.434033 O\n0.964898 0.100382 0.065967 O\n0.535102 0.899618 0.565967 O\n0.934033 0.464898 0.399618 O\n0.434033 0.035102 0.600382 O\n0.065967 0.964898 0.100382 O\n0.565967 0.535102 0.899618 O\n0.600382 0.065967 0.535102 O\n0.399618 0.565967 0.964898 O\n0.899618 0.934033 0.035102 O\n0.100382 0.434033 0.464898 O\n0.535102 0.600382 0.065967 O\n0.964898 0.399618 0.565967 O\n0.035102 0.899618 0.934033 O\n0.464898 0.100382 0.434033 O\n0.065967 0.535102 0.600382 O\n0.565967 0.964898 0.399618 O\n0.934033 0.035102 0.899618 O\n0.434033 0.464898 0.100382 O\n0.342499 0.056720 0.338427 O\n0.657501 0.556720 0.161573 O\n0.157501 0.943280 0.838427 O\n0.842499 0.443280 0.661573 O\n0.338427 0.342499 0.056720 O\n0.161573 0.657501 0.556720 O\n0.838427 0.157501 0.943280 O\n0.661573 0.842499 0.443280 O\n0.056720 0.338427 0.342499 O\n0.556720 0.161573 0.657501 O\n0.943280 0.838427 0.157501 O\n0.443280 0.661573 0.842499 O\n0.657501 0.943280 0.661573 O\n0.342499 0.443280 0.838427 O\n0.842499 0.056720 0.161573 O\n0.157501 0.556720 0.338427 O\n0.661573 0.657501 0.943280 O\n0.838427 0.342499 0.443280 O\n0.161573 0.842499 0.056720 O\n0.338427 0.157501 0.556720 O\n0.943280 0.661573 0.657501 O\n0.443280 0.838427 0.342499 O\n0.056720 0.161573 0.842499 O\n0.556720 0.338427 0.157501 O\n0.208823 0.946457 0.170132 O\n0.791177 0.446457 0.329868 O\n0.291177 0.053543 0.670132 O\n0.708823 0.553543 0.829868 O\n0.170132 0.208823 0.946457 O\n0.329868 0.791177 0.446457 O\n0.670132 0.291177 0.053543 O\n0.829868 0.708823 0.553543 O\n0.946457 0.170132 0.208823 O\n0.446457 0.329868 0.791177 O\n0.053543 0.670132 0.291177 O\n0.553543 0.829868 0.708823 O\n0.791177 0.053543 0.829868 O\n0.208823 0.553543 0.670132 O\n0.708823 0.946457 0.329868 O\n0.291177 0.446457 0.170132 O\n0.829868 0.791177 0.053543 O\n0.670132 0.208823 0.553543 O\n0.329868 0.708823 0.946457 O\n0.170132 0.291177 0.446457 O\n0.053543 0.829868 0.791177 O\n0.553543 0.670132 0.208823 O\n0.946457 0.329868 0.708823 O\n0.446457 0.170132 0.291177 O\n",
"nsites": 320,
"nelements": 4,
"elements": [
"Rb",
"Sc",
"As",
"O"
],
"chemical_system": "As-O-Rb-Sc",
"density": 3.984567263377137,
"density_atomic": 0.06289209674707927,
"volume": 5088.079688086737,
"volume_molar": 9.575353774923508,
"formula_full": "Rb48 Sc32 As48 O192",
"formula_reduced": "Rb3Sc2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -2214.04470676,
"energy_per_atom": -6.918889708625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2082.14070676,
"band_gap": 3.8362,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.901000Z",
"spacegroup": 205
},
{
"id": "mp-1210811",
"created_at": "2022-09-04T14:47:58.287691Z",
"structure_string": "Na9 Hg1\n1.0\n6.675720 -11.568252 0.000000\n6.675720 11.568252 0.000000\n0.000000 0.000000 32.897133\nNa Hg\n9 1\ndirect\n0.000000 0.000000 0.248294 Na\n0.000000 0.000000 0.751706 Na\n0.252157 0.996765 0.000000 Na\n0.747843 0.003235 0.000000 Na\n0.996765 0.252157 0.000000 Na\n0.003235 0.747843 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Na",
"Hg"
],
"chemical_system": "Hg-Na",
"density": 0.13317435370757058,
"density_atomic": 0.0019680951917459485,
"volume": 5081.055043444692,
"volume_molar": 305.98828680931854,
"formula_full": "Na9 Hg1",
"formula_reduced": "Na9Hg",
"formula_anonymous": "AB9",
"energy": -4.20269748,
"energy_per_atom": -0.42026974800000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.20269748,
"band_gap": 0.0583,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9940814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.711000Z",
"spacegroup": 65
},
{
"id": "mp-1096929",
"created_at": "2022-09-04T14:44:26.749674Z",
"structure_string": "Zr64 S127\n1.0\n-7.418877 -12.849887 -0.000027\n-7.418881 12.849886 0.000031\n0.000008 -0.000052 -26.591321\nZr S\n64 127\ndirect\n0.985546 0.014455 0.989006 Zr\n0.000001 0.999998 0.749635 Zr\n1.000000 -0.000000 0.499978 Zr\n0.999964 0.000037 0.249756 Zr\n0.000934 0.256622 0.002798 Zr\n0.999999 0.250010 0.749814 Zr\n0.000002 0.250009 0.499990 Zr\n0.999968 0.249945 0.250345 Zr\n0.000934 0.494314 0.002799 Zr\n0.999997 0.499985 0.749814 Zr\n0.000003 0.499993 0.499993 Zr\n0.999968 0.500026 0.250344 Zr\n0.985547 0.721096 0.989009 Zr\n0.000001 0.750000 0.749637 Zr\n0.999998 0.749999 0.499979 Zr\n0.999966 0.749932 0.249757 Zr\n0.749920 0.749961 0.000315 Zr\n0.749929 0.749963 0.749960 Zr\n0.749991 0.749995 0.499996 Zr\n0.749888 0.749945 0.249487 Zr\n0.743379 0.999067 0.002798 Zr\n0.749989 0.000001 0.749814 Zr\n0.749991 0.999998 0.499990 Zr\n0.750055 0.000032 0.250345 Zr\n0.749999 0.250000 0.004402 Zr\n0.750000 0.249999 0.749781 Zr\n0.749999 0.250000 0.500041 Zr\n0.750000 0.250000 0.250539 Zr\n0.743380 0.494314 0.002800 Zr\n0.749988 0.499986 0.749812 Zr\n0.749990 0.499992 0.499993 Zr\n0.750057 0.500026 0.250343 Zr\n0.499426 0.500575 0.999709 Zr\n0.499983 0.500017 0.750171 Zr\n0.500002 0.499997 0.499970 Zr\n0.499993 0.500007 0.249918 Zr\n0.499424 0.748850 0.999710 Zr\n0.499982 0.749965 0.750170 Zr\n0.500002 0.750004 0.499969 Zr\n0.499992 0.749984 0.249917 Zr\n0.505686 0.999065 0.002799 Zr\n0.500015 0.000003 0.749814 Zr\n0.500007 0.999998 0.499992 Zr\n0.499974 0.000033 0.250345 Zr\n0.505686 0.256620 0.002800 Zr\n0.500014 0.250012 0.749812 Zr\n0.500007 0.250009 0.499992 Zr\n0.499975 0.249943 0.250343 Zr\n0.250038 0.250080 0.000314 Zr\n0.250037 0.250070 0.749960 Zr\n0.250004 0.250008 0.499996 Zr\n0.250055 0.250112 0.249487 Zr\n0.251150 0.500574 0.999710 Zr\n0.250035 0.500017 0.750170 Zr\n0.249997 0.499999 0.499969 Zr\n0.250016 0.500008 0.249917 Zr\n0.250039 0.749961 0.000312 Zr\n0.250035 0.749964 0.749959 Zr\n0.250004 0.749996 0.499997 Zr\n0.250056 0.749943 0.249487 Zr\n0.278904 0.014454 0.989009 Zr\n0.249999 0.999997 0.749637 Zr\n0.250000 0.000001 0.499978 Zr\n0.250069 0.000036 0.249757 Zr\n0.907694 0.092308 0.939677 S\n0.916623 0.083378 0.695334 S\n0.916658 0.083342 0.445560 S\n0.916431 0.083568 0.195635 S\n0.915063 0.332532 0.947429 S\n0.916681 0.333340 0.695398 S\n0.916639 0.333322 0.445569 S\n0.916413 0.333205 0.195997 S\n0.907696 0.565390 0.939679 S\n0.916624 0.583244 0.695334 S\n0.916656 0.583313 0.445562 S\n0.916432 0.582861 0.195634 S\n0.923775 0.836888 0.948645 S\n0.916441 0.833219 0.695378 S\n0.916663 0.833331 0.445557 S\n0.916730 0.833364 0.195049 S\n0.666549 0.833792 0.946421 S\n0.666473 0.833146 0.695594 S\n0.666677 0.833341 0.445544 S\n0.666709 0.833810 0.195429 S\n0.667467 0.084938 0.947428 S\n0.666661 0.083319 0.695398 S\n0.666678 0.083361 0.445568 S\n0.666795 0.083586 0.195997 S\n0.667468 0.332531 0.947429 S\n0.666661 0.333339 0.695396 S\n0.666679 0.333320 0.445569 S\n0.666795 0.333206 0.195997 S\n0.666549 0.582756 0.946421 S\n0.666472 0.583326 0.695593 S\n0.666675 0.583334 0.445545 S\n0.666709 0.582897 0.195428 S\n0.416667 0.583333 0.944861 S\n0.416668 0.583334 0.695702 S\n0.416668 0.583333 0.445535 S\n0.416668 0.583334 0.195447 S\n0.417246 0.833794 0.946420 S\n0.416674 0.833146 0.695594 S\n0.416665 0.833341 0.445547 S\n0.417103 0.833810 0.195428 S\n0.434609 0.092305 0.939678 S\n0.416755 0.083377 0.695333 S\n0.416687 0.083343 0.445561 S\n0.417138 0.083566 0.195634 S\n0.417245 0.333451 0.946421 S\n0.416673 0.333528 0.695593 S\n0.416666 0.333325 0.445546 S\n0.417102 0.333291 0.195428 S\n0.166207 0.333452 0.946420 S\n0.166854 0.333527 0.695594 S\n0.166660 0.333323 0.445545 S\n0.166191 0.333292 0.195429 S\n0.166206 0.582754 0.946420 S\n0.166854 0.583326 0.695594 S\n0.166659 0.583335 0.445546 S\n0.166191 0.582898 0.195428 S\n0.163111 0.836890 0.948645 S\n0.166780 0.833220 0.695379 S\n0.166670 0.833330 0.445558 S\n0.166636 0.833364 0.195049 S\n0.163112 0.076224 0.948645 S\n0.166781 0.083558 0.695379 S\n0.166669 0.083337 0.445557 S\n0.166635 0.083270 0.195049 S\n0.833532 0.916829 0.804322 S\n0.833333 0.916666 0.554418 S\n0.833631 0.916280 0.304238 S\n0.839968 0.921436 0.052212 S\n0.833294 0.166706 0.804261 S\n0.833345 0.166655 0.554436 S\n0.833510 0.166491 0.304848 S\n0.833767 0.166234 0.057044 S\n0.833294 0.416590 0.804261 S\n0.833347 0.416694 0.554438 S\n0.833510 0.417019 0.304847 S\n0.833770 0.417536 0.057046 S\n0.833532 0.666702 0.804323 S\n0.833331 0.666668 0.554419 S\n0.833628 0.667348 0.304238 S\n0.839969 0.668536 0.052214 S\n0.583481 0.666741 0.804602 S\n0.583312 0.666657 0.554414 S\n0.583609 0.666802 0.304168 S\n0.584633 0.667317 0.054843 S\n0.583480 0.916959 0.804394 S\n0.583324 0.916650 0.554418 S\n0.583151 0.916302 0.304615 S\n0.582504 0.915009 0.058684 S\n0.583409 0.166706 0.804261 S\n0.583306 0.166653 0.554438 S\n0.582981 0.166492 0.304847 S\n0.582464 0.166230 0.057045 S\n0.583480 0.416520 0.804395 S\n0.583325 0.416677 0.554420 S\n0.583151 0.416847 0.304614 S\n0.582504 0.417497 0.058685 S\n0.333259 0.416519 0.804601 S\n0.333343 0.416689 0.554413 S\n0.333197 0.416390 0.304168 S\n0.332683 0.415367 0.054844 S\n0.333261 0.666741 0.804601 S\n0.333345 0.666656 0.554413 S\n0.333196 0.666804 0.304169 S\n0.332681 0.667319 0.054844 S\n0.333298 0.916830 0.804322 S\n0.333332 0.916665 0.554419 S\n0.332651 0.916279 0.304239 S\n0.331465 0.921433 0.052213 S\n0.333299 0.166469 0.804322 S\n0.333331 0.166668 0.554419 S\n0.332652 0.166372 0.304238 S\n0.331463 0.160031 0.052214 S\n0.083170 0.166468 0.804322 S\n0.083333 0.166667 0.554418 S\n0.083720 0.166369 0.304238 S\n0.078564 0.160032 0.052212 S\n0.083042 0.416521 0.804394 S\n0.083351 0.416675 0.554419 S\n0.083698 0.416848 0.304615 S\n0.084990 0.417495 0.058685 S\n0.083171 0.666702 0.804322 S\n0.083334 0.666667 0.554419 S\n0.083721 0.667348 0.304239 S\n0.078566 0.668534 0.052213 S\n0.083333 0.916667 0.804138 S\n0.083332 0.916667 0.554410 S\n0.083333 0.916667 0.304118 S\n",
"nsites": 191,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 3.2459450477250322,
"density_atomic": 0.03767262471860288,
"volume": 5069.9944967116535,
"volume_molar": 15.985455765247611,
"formula_full": "Zr64 S127",
"formula_reduced": "Zr64S127",
"formula_anonymous": "A64B127",
"energy": -1420.3089685,
"energy_per_atom": -7.4361726099476435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1356.4279685,
"band_gap": 0.1021,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1107984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.914000Z",
"spacegroup": 156
},
{
"id": "mp-1215094",
"created_at": "2022-09-04T14:48:24.507427Z",
"structure_string": "Ag1 As3 Se6\n1.0\n5.136449 -8.741720 0.000000\n5.136449 8.741720 0.000000\n0.000000 0.000000 56.381335\nAg As Se\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 As\n0.500000 0.000000 0.000000 As\n0.000000 0.500000 0.000000 As\n0.000000 0.000000 0.239933 Se\n0.000000 0.000000 0.760067 Se\n0.260509 0.992628 0.000000 Se\n0.739491 0.007372 0.000000 Se\n0.992628 0.260509 0.000000 Se\n0.007372 0.739491 0.000000 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ag",
"As",
"Se"
],
"chemical_system": "Ag-As-Se",
"density": 0.2644664733303677,
"density_atomic": 0.0019750349138033785,
"volume": 5063.201632594296,
"volume_molar": 304.91312927744656,
"formula_full": "Ag1 As3 Se6",
"formula_reduced": "Ag(AsSe2)3",
"formula_anonymous": "AB3C6",
"energy": -26.83655739,
"energy_per_atom": -2.6836557389999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.00455739,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.030842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:37.470000Z",
"spacegroup": 65
}
]
}