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=spacegroup&page=12180",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=12178",
"results": [
{
"id": "mp-6711",
"created_at": "2022-09-04T14:43:15.907313Z",
"structure_string": "Na12 Li12 Al8 F48\n1.0\n-6.159396 6.159396 6.159396\n6.159396 -6.159396 6.159396\n6.159396 6.159396 -6.159396\nNa Li Al F\n12 12 8 48\ndirect\n0.875000 0.750000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.875000 0.625000 0.250000 Na\n0.625000 0.875000 0.750000 Na\n0.750000 0.625000 0.875000 Na\n0.125000 0.250000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.750000 0.125000 0.375000 Na\n0.125000 0.375000 0.750000 Na\n0.250000 0.375000 0.125000 Na\n0.375000 0.125000 0.250000 Na\n0.625000 0.375000 0.250000 Li\n0.250000 0.125000 0.875000 Li\n0.750000 0.875000 0.125000 Li\n0.125000 0.750000 0.875000 Li\n0.375000 0.250000 0.625000 Li\n0.875000 0.125000 0.750000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.750000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.375000 0.625000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.625000 0.375000 Li\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.485950 0.388709 0.317454 F\n0.902759 0.388709 0.571255 F\n0.014050 0.182546 0.111291 F\n0.597241 0.168496 0.485950 F\n0.571255 0.902759 0.388709 F\n0.014050 0.331504 0.902759 F\n0.928745 0.111291 0.597241 F\n0.388709 0.317454 0.485950 F\n0.182546 0.111291 0.014050 F\n0.317454 0.331504 0.928745 F\n0.928745 0.317454 0.331504 F\n0.388709 0.571255 0.902759 F\n0.182546 0.571255 0.168496 F\n0.168496 0.485950 0.597241 F\n0.168496 0.182546 0.571255 F\n0.111291 0.014050 0.182546 F\n0.571255 0.168496 0.182546 F\n0.485950 0.597241 0.168496 F\n0.597241 0.928745 0.111291 F\n0.331504 0.902759 0.014050 F\n0.668496 0.071255 0.682546 F\n0.097241 0.985950 0.668496 F\n0.682546 0.514050 0.611291 F\n0.611291 0.682546 0.514050 F\n0.888709 0.402759 0.071255 F\n0.071255 0.888709 0.402759 F\n0.985950 0.668496 0.097241 F\n0.428745 0.097241 0.611291 F\n0.402759 0.831504 0.514050 F\n0.985950 0.817454 0.888709 F\n0.097241 0.611291 0.428745 F\n0.514050 0.402759 0.831504 F\n0.817454 0.888709 0.985950 F\n0.682546 0.668496 0.071255 F\n0.071255 0.682546 0.668496 F\n0.611291 0.428745 0.097241 F\n0.817454 0.428745 0.831504 F\n0.831504 0.514050 0.402759 F\n0.831504 0.817454 0.428745 F\n0.888709 0.985950 0.817454 F\n0.428745 0.831504 0.817454 F\n0.402759 0.071255 0.888709 F\n0.668496 0.097241 0.985950 F\n0.514050 0.611291 0.682546 F\n0.331504 0.928745 0.317454 F\n0.902759 0.014050 0.331504 F\n0.317454 0.485950 0.388709 F\n0.111291 0.597241 0.928745 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Li",
"Al",
"F"
],
"chemical_system": "Al-F-Li-Na",
"density": 2.6416154745363385,
"density_atomic": 0.08558853952804096,
"volume": 934.7045812575174,
"volume_molar": 7.036153196687034,
"formula_full": "Na12 Li12 Al8 F48",
"formula_reduced": "Na3Li3Al2F12",
"formula_anonymous": "A2B3C3D12",
"energy": -437.76570748,
"energy_per_atom": -5.4720713435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.58970748,
"band_gap": 7.851,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0386017,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.645000Z",
"spacegroup": 230
},
{
"id": "mp-1154476",
"created_at": "2022-09-04T14:43:16.322443Z",
"structure_string": "Mg12 Si12 Ag8 O48\n1.0\n-6.015479 6.015479 6.015479\n6.015479 -6.015479 6.015479\n6.015479 6.015479 -6.015479\nMg Si Ag O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.597776 0.896954 0.368592 O\n0.368592 0.597776 0.896954 O\n0.270816 0.299179 0.902224 O\n0.471637 0.603046 0.200821 O\n0.299179 0.896954 0.028363 O\n0.131408 0.028363 0.229184 O\n0.368592 0.270816 0.471637 O\n0.896954 0.368592 0.597776 O\n0.200821 0.229184 0.597776 O\n0.471637 0.368592 0.270816 O\n0.896954 0.028363 0.299179 O\n0.603046 0.902224 0.131408 O\n0.902224 0.131408 0.603046 O\n0.270816 0.471637 0.368592 O\n0.597776 0.200821 0.229184 O\n0.229184 0.597776 0.200821 O\n0.028363 0.299179 0.896954 O\n0.902224 0.270816 0.299179 O\n0.028363 0.229184 0.131408 O\n0.799179 0.770816 0.402224 O\n0.200821 0.471637 0.603046 O\n0.603046 0.200821 0.471637 O\n0.229184 0.131408 0.028363 O\n0.131408 0.603046 0.902224 O\n0.402224 0.103046 0.631408 O\n0.631408 0.402224 0.103046 O\n0.729184 0.700821 0.097776 O\n0.528363 0.396954 0.799179 O\n0.700821 0.103046 0.971637 O\n0.868592 0.971637 0.770816 O\n0.631408 0.729184 0.528363 O\n0.103046 0.631408 0.402224 O\n0.868592 0.396954 0.097776 O\n0.770816 0.868592 0.971637 O\n0.396954 0.799179 0.528363 O\n0.700821 0.097776 0.729184 O\n0.799179 0.528363 0.396954 O\n0.971637 0.770816 0.868592 O\n0.097776 0.729184 0.700821 O\n0.971637 0.700821 0.103046 O\n0.770816 0.402224 0.799179 O\n0.402224 0.799179 0.770816 O\n0.729184 0.528363 0.631408 O\n0.097776 0.868592 0.396954 O\n0.396954 0.097776 0.868592 O\n0.103046 0.971637 0.700821 O\n0.528363 0.631408 0.729184 O\n0.299179 0.902224 0.270816 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-Mg-O-Si",
"density": 4.3093380625443425,
"density_atomic": 0.09187965390744242,
"volume": 870.704193994791,
"volume_molar": 6.554379020698723,
"formula_full": "Mg12 Si12 Ag8 O48",
"formula_reduced": "Mg3Si3(AgO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -529.9685555799999,
"energy_per_atom": -6.624606944749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.99255558,
"band_gap": 0.1258999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.076000Z",
"spacegroup": 230
},
{
"id": "mp-6414",
"created_at": "2022-09-04T14:43:20.124699Z",
"structure_string": "Ca12 Cr8 Si12 O48\n1.0\n-6.078819 6.078819 6.078819\n6.078819 -6.078819 6.078819\n6.078819 6.078819 -6.078819\nCa Cr Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.250000 0.375000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.586998 0.892713 0.383981 O\n0.383981 0.586998 0.892713 O\n0.296983 0.305715 0.913002 O\n0.491268 0.607287 0.194285 O\n0.305715 0.892713 0.008732 O\n0.116019 0.008732 0.203017 O\n0.383981 0.296983 0.491268 O\n0.892713 0.383981 0.586998 O\n0.194285 0.203017 0.586998 O\n0.491268 0.383981 0.296983 O\n0.892713 0.008732 0.305715 O\n0.607287 0.913002 0.116019 O\n0.913002 0.116019 0.607287 O\n0.296983 0.491268 0.383981 O\n0.586998 0.194285 0.203017 O\n0.203017 0.586998 0.194285 O\n0.008732 0.305715 0.892713 O\n0.913002 0.296983 0.305715 O\n0.008732 0.203017 0.116019 O\n0.805715 0.796983 0.413002 O\n0.194285 0.491268 0.607287 O\n0.607287 0.194285 0.491268 O\n0.203017 0.116019 0.008732 O\n0.116019 0.607287 0.913002 O\n0.413002 0.107287 0.616019 O\n0.616019 0.413002 0.107287 O\n0.703017 0.694285 0.086998 O\n0.508732 0.392713 0.805715 O\n0.694285 0.107287 0.991268 O\n0.883981 0.991268 0.796983 O\n0.616019 0.703017 0.508732 O\n0.107287 0.616019 0.413002 O\n0.883981 0.392713 0.086998 O\n0.796983 0.883981 0.991268 O\n0.392713 0.805715 0.508732 O\n0.694285 0.086998 0.703017 O\n0.805715 0.508732 0.392713 O\n0.991268 0.796983 0.883981 O\n0.086998 0.703017 0.694285 O\n0.991268 0.694285 0.107287 O\n0.796983 0.413002 0.805715 O\n0.413002 0.805715 0.796983 O\n0.703017 0.508732 0.616019 O\n0.086998 0.883981 0.392713 O\n0.392713 0.086998 0.883981 O\n0.107287 0.991268 0.694285 O\n0.508732 0.616019 0.703017 O\n0.305715 0.913002 0.296983 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"Si",
"O"
],
"chemical_system": "Ca-Cr-O-Si",
"density": 3.6997662205099493,
"density_atomic": 0.08903737732098288,
"volume": 898.4990619343738,
"volume_molar": 6.763609779620945,
"formula_full": "Ca12 Cr8 Si12 O48",
"formula_reduced": "Ca3Cr2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -659.20660828,
"energy_per_atom": -8.2400826035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -610.23860828,
"band_gap": 3.0111,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9993135,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.750000Z",
"spacegroup": 230
},
{
"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-6247",
"created_at": "2022-09-04T14:43:23.932508Z",
"structure_string": "Na12 Li12 Fe8 F48\n1.0\n-6.291064 6.291064 6.291064\n6.291064 -6.291064 6.291064\n6.291064 6.291064 -6.291064\nNa Li Fe F\n12 12 8 48\ndirect\n0.625000 0.875000 0.750000 Na\n0.875000 0.625000 0.250000 Na\n0.750000 0.625000 0.875000 Na\n0.875000 0.750000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.375000 0.125000 0.250000 Na\n0.125000 0.375000 0.750000 Na\n0.250000 0.375000 0.125000 Na\n0.125000 0.250000 0.375000 Na\n0.750000 0.125000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.625000 0.750000 0.375000 Li\n0.750000 0.875000 0.125000 Li\n0.250000 0.125000 0.875000 Li\n0.375000 0.625000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.875000 0.125000 0.750000 Li\n0.250000 0.625000 0.375000 Li\n0.375000 0.250000 0.625000 Li\n0.125000 0.750000 0.875000 Li\n0.750000 0.375000 0.625000 Li\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.518811 0.402792 0.825137 F\n0.806326 0.422345 0.825137 F\n0.518811 0.616019 0.693674 F\n0.693674 0.518811 0.616019 F\n0.077655 0.883981 0.402792 F\n0.981189 0.806326 0.883981 F\n0.077655 0.693674 0.674863 F\n0.883981 0.981189 0.806326 F\n0.097208 0.981189 0.674863 F\n0.402792 0.077655 0.883981 F\n0.422345 0.825137 0.806326 F\n0.616019 0.693674 0.518811 F\n0.402792 0.825137 0.518811 F\n0.825137 0.806326 0.422345 F\n0.674863 0.077655 0.693674 F\n0.883981 0.402792 0.077655 F\n0.422345 0.097208 0.616019 F\n0.981189 0.674863 0.097208 F\n0.806326 0.883981 0.981189 F\n0.825137 0.518811 0.402792 F\n0.325137 0.902792 0.018811 F\n0.306326 0.325137 0.922345 F\n0.902792 0.383981 0.577655 F\n0.116019 0.018811 0.193674 F\n0.383981 0.577655 0.902792 F\n0.922345 0.306326 0.325137 F\n0.018811 0.193674 0.116019 F\n0.922345 0.116019 0.597208 F\n0.306326 0.481189 0.383981 F\n0.481189 0.383981 0.306326 F\n0.193674 0.577655 0.174863 F\n0.018811 0.325137 0.902792 F\n0.902792 0.018811 0.325137 F\n0.597208 0.922345 0.116019 F\n0.577655 0.174863 0.193674 F\n0.383981 0.306326 0.481189 F\n0.597208 0.174863 0.481189 F\n0.174863 0.193674 0.577655 F\n0.325137 0.922345 0.306326 F\n0.116019 0.597208 0.922345 F\n0.577655 0.902792 0.383981 F\n0.193674 0.116019 0.018811 F\n0.174863 0.481189 0.597208 F\n0.481189 0.597208 0.174863 F\n0.674863 0.097208 0.981189 F\n0.693674 0.674863 0.077655 F\n0.097208 0.616019 0.422345 F\n0.616019 0.422345 0.097208 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li-Na",
"density": 2.864195702718705,
"density_atomic": 0.08032628570313108,
"volume": 995.9379958842245,
"volume_molar": 7.497098499308877,
"formula_full": "Na12 Li12 Fe8 F48",
"formula_reduced": "Na3Li3Fe2F12",
"formula_anonymous": "A2B3C3D12",
"energy": -435.80824151,
"energy_per_atom": -5.447603018875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.58424151,
"band_gap": 3.6235,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.992755,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.791000Z",
"spacegroup": 230
},
{
"id": "mp-1324099",
"created_at": "2022-09-04T14:43:33.411693Z",
"structure_string": "Mg12 Co8 Si12 O48\n1.0\n-5.781015 5.781015 5.781015\n5.781015 -5.781015 5.781015\n5.781015 5.781015 -5.781015\nMg Co Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.583583 0.897166 0.377335 O\n0.377335 0.583583 0.897166 O\n0.293752 0.313583 0.916417 O\n0.480169 0.602834 0.186417 O\n0.313583 0.897166 0.019831 O\n0.122665 0.019831 0.206248 O\n0.377335 0.293752 0.480169 O\n0.897166 0.377335 0.583583 O\n0.186417 0.206248 0.583583 O\n0.480169 0.377335 0.293752 O\n0.897166 0.019831 0.313583 O\n0.602834 0.916417 0.122665 O\n0.916417 0.122665 0.602834 O\n0.293752 0.480169 0.377335 O\n0.583583 0.186417 0.206248 O\n0.206248 0.583583 0.186417 O\n0.019831 0.313583 0.897166 O\n0.916417 0.293752 0.313583 O\n0.019831 0.206248 0.122665 O\n0.813583 0.793752 0.416417 O\n0.186417 0.480169 0.602834 O\n0.602834 0.186417 0.480169 O\n0.206248 0.122665 0.019831 O\n0.122665 0.602834 0.916417 O\n0.416417 0.102834 0.622665 O\n0.622665 0.416417 0.102834 O\n0.706248 0.686417 0.083583 O\n0.519831 0.397166 0.813583 O\n0.686417 0.102834 0.980169 O\n0.877335 0.980169 0.793752 O\n0.622665 0.706248 0.519831 O\n0.102834 0.622665 0.416417 O\n0.877335 0.397166 0.083583 O\n0.793752 0.877335 0.980169 O\n0.397166 0.813583 0.519831 O\n0.686417 0.083583 0.706248 O\n0.813583 0.519831 0.397166 O\n0.980169 0.793752 0.877335 O\n0.083583 0.706248 0.686417 O\n0.980169 0.686417 0.102834 O\n0.793752 0.416417 0.813583 O\n0.416417 0.813583 0.793752 O\n0.706248 0.519831 0.622665 O\n0.083583 0.877335 0.397166 O\n0.397166 0.083583 0.877335 O\n0.102834 0.980169 0.686417 O\n0.519831 0.622665 0.706248 O\n0.313583 0.916417 0.293752 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Mg-O-Si",
"density": 4.0140449274953305,
"density_atomic": 0.1035184372088892,
"volume": 772.8091937725886,
"volume_molar": 5.817457181900805,
"formula_full": "Mg12 Co8 Si12 O48",
"formula_reduced": "Mg3Co2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -592.07529044,
"energy_per_atom": -7.4009411305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.99529044,
"band_gap": 2.5398,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.216000Z",
"spacegroup": 230
},
{
"id": "mp-1154524",
"created_at": "2022-09-04T14:43:25.024877Z",
"structure_string": "Y8 Mn12 Si12 O48\n1.0\n-6.224620 6.224620 6.224620\n6.224620 -6.224620 6.224620\n6.224620 6.224620 -6.224620\nY Mn Si O\n8 12 12 48\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 0.500000 Y\n0.875000 0.625000 0.250000 Mn\n0.625000 0.250000 0.875000 Mn\n0.875000 0.750000 0.625000 Mn\n0.750000 0.625000 0.875000 Mn\n0.250000 0.875000 0.625000 Mn\n0.625000 0.875000 0.750000 Mn\n0.125000 0.375000 0.750000 Mn\n0.375000 0.750000 0.125000 Mn\n0.125000 0.250000 0.375000 Mn\n0.250000 0.375000 0.125000 Mn\n0.750000 0.125000 0.375000 Mn\n0.375000 0.125000 0.250000 Mn\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.875000 0.250000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.481321 0.372801 0.277023 O\n0.295702 0.891480 0.018679 O\n0.608520 0.904222 0.127199 O\n0.595778 0.204298 0.222977 O\n0.127199 0.018679 0.222977 O\n0.204298 0.222977 0.595778 O\n0.204298 0.481321 0.608520 O\n0.222977 0.595778 0.204298 O\n0.372801 0.595778 0.891480 O\n0.904222 0.277023 0.295702 O\n0.277023 0.295702 0.904222 O\n0.222977 0.127199 0.018679 O\n0.481321 0.608520 0.204298 O\n0.891480 0.372801 0.595778 O\n0.018679 0.222977 0.127199 O\n0.608520 0.204298 0.481321 O\n0.595778 0.891480 0.372801 O\n0.018679 0.295702 0.891480 O\n0.904222 0.127199 0.608520 O\n0.627199 0.404222 0.108520 O\n0.372801 0.277023 0.481321 O\n0.277023 0.481321 0.372801 O\n0.891480 0.018679 0.295702 O\n0.295702 0.904222 0.277023 O\n0.518679 0.627199 0.722977 O\n0.704298 0.108520 0.981321 O\n0.391480 0.095778 0.872801 O\n0.404222 0.795702 0.777023 O\n0.872801 0.981321 0.777023 O\n0.795702 0.777023 0.404222 O\n0.795702 0.518679 0.391480 O\n0.777023 0.404222 0.795702 O\n0.704298 0.095778 0.722977 O\n0.108520 0.981321 0.704298 O\n0.722977 0.518679 0.627199 O\n0.627199 0.722977 0.518679 O\n0.872801 0.391480 0.095778 O\n0.095778 0.872801 0.391480 O\n0.981321 0.704298 0.108520 O\n0.404222 0.108520 0.627199 O\n0.391480 0.795702 0.518679 O\n0.981321 0.777023 0.872801 O\n0.108520 0.627199 0.404222 O\n0.518679 0.391480 0.795702 O\n0.777023 0.872801 0.981321 O\n0.722977 0.704298 0.095778 O\n0.095778 0.722977 0.704298 O\n0.127199 0.608520 0.904222 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si-Y",
"density": 4.261020269356788,
"density_atomic": 0.08292614261242665,
"volume": 964.7138704364604,
"volume_molar": 7.26205340111596,
"formula_full": "Y8 Mn12 Si12 O48",
"formula_reduced": "Y2Mn3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -705.6265584099999,
"energy_per_atom": -8.820331980125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -652.63455841,
"band_gap": 3.0614,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 59.9155959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.009000Z",
"spacegroup": 230
},
{
"id": "mp-1334680",
"created_at": "2022-09-04T14:43:37.232445Z",
"structure_string": "Ca12 Sn8 Ge12 O48\n1.0\n-6.458475 6.458475 6.458475\n6.458475 -6.458475 6.458475\n6.458475 6.458475 -6.458475\nCa Sn Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Ca\n0.750000 0.625000 0.875000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.500000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.412942 0.808377 0.788069 O\n0.875127 0.395435 0.087058 O\n0.104565 0.979692 0.691623 O\n0.520308 0.624873 0.711931 O\n0.691623 0.087058 0.711931 O\n0.624873 0.711931 0.520308 O\n0.624873 0.412942 0.104565 O\n0.711931 0.520308 0.624873 O\n0.808377 0.520308 0.395435 O\n0.979692 0.788069 0.875127 O\n0.788069 0.875127 0.979692 O\n0.711931 0.691623 0.087058 O\n0.412942 0.104565 0.624873 O\n0.395435 0.808377 0.520308 O\n0.087058 0.711931 0.691623 O\n0.104565 0.624873 0.412942 O\n0.520308 0.395435 0.808377 O\n0.087058 0.875127 0.395435 O\n0.979692 0.691623 0.104565 O\n0.191623 0.479692 0.604565 O\n0.691623 0.104565 0.979692 O\n0.788069 0.412942 0.808377 O\n0.395435 0.087058 0.875127 O\n0.875127 0.979692 0.788069 O\n0.587058 0.191623 0.211931 O\n0.124873 0.604565 0.912942 O\n0.895435 0.020308 0.308377 O\n0.479692 0.375127 0.288069 O\n0.308377 0.912942 0.288069 O\n0.375127 0.288069 0.479692 O\n0.375127 0.587058 0.895435 O\n0.288069 0.479692 0.375127 O\n0.124873 0.020308 0.211931 O\n0.604565 0.912942 0.124873 O\n0.211931 0.587058 0.191623 O\n0.191623 0.211931 0.587058 O\n0.308377 0.895435 0.020308 O\n0.020308 0.308377 0.895435 O\n0.912942 0.124873 0.604565 O\n0.479692 0.604565 0.191623 O\n0.895435 0.375127 0.587058 O\n0.912942 0.288069 0.308377 O\n0.604565 0.191623 0.479692 O\n0.587058 0.895435 0.375127 O\n0.288069 0.308377 0.912942 O\n0.211931 0.124873 0.020308 O\n0.020308 0.211931 0.124873 O\n0.808377 0.788069 0.412942 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Sn",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-O-Sn",
"density": 4.731243832464886,
"density_atomic": 0.07424035624998815,
"volume": 1077.5810359882637,
"volume_molar": 8.111680848784935,
"formula_full": "Ca12 Sn8 Ge12 O48",
"formula_reduced": "Ca3Sn2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -545.13789556,
"energy_per_atom": -6.814223694499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.16189556,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.9886895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.706000Z",
"spacegroup": 230
},
{
"id": "mp-1207534",
"created_at": "2022-09-04T14:43:39.716682Z",
"structure_string": "Zn12 Cd12 Te8 O48\n1.0\n-6.362974 6.362974 6.362974\n6.362974 -6.362974 6.362974\n6.362974 6.362974 -6.362974\nZn Cd Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Zn\n0.750000 0.375000 0.625000 Zn\n0.750000 0.875000 0.125000 Zn\n0.375000 0.250000 0.625000 Zn\n0.625000 0.750000 0.375000 Zn\n0.250000 0.125000 0.875000 Zn\n0.125000 0.750000 0.875000 Zn\n0.875000 0.250000 0.125000 Zn\n0.625000 0.375000 0.250000 Zn\n0.375000 0.625000 0.750000 Zn\n0.875000 0.125000 0.750000 Zn\n0.125000 0.875000 0.250000 Zn\n0.250000 0.375000 0.125000 Cd\n0.750000 0.625000 0.875000 Cd\n0.750000 0.125000 0.375000 Cd\n0.125000 0.250000 0.375000 Cd\n0.375000 0.750000 0.125000 Cd\n0.250000 0.875000 0.625000 Cd\n0.875000 0.750000 0.625000 Cd\n0.625000 0.250000 0.875000 Cd\n0.375000 0.125000 0.250000 Cd\n0.625000 0.875000 0.750000 Cd\n0.125000 0.375000 0.750000 Cd\n0.875000 0.625000 0.250000 Cd\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.476706 0.381055 0.306957 O\n0.523294 0.618945 0.693043 O\n0.574098 0.169750 0.193043 O\n0.925902 0.118945 0.595651 O\n0.306957 0.476706 0.381055 O\n0.330250 0.925902 0.306957 O\n0.425902 0.830250 0.806957 O\n0.074098 0.881055 0.404349 O\n0.693043 0.523294 0.618945 O\n0.669750 0.074098 0.693043 O\n0.023294 0.330250 0.904349 O\n0.193043 0.574098 0.169750 O\n0.118945 0.023294 0.193043 O\n0.976706 0.669750 0.095651 O\n0.806957 0.425902 0.830250 O\n0.881055 0.976706 0.806957 O\n0.595651 0.925902 0.118945 O\n0.169750 0.476706 0.595651 O\n0.404349 0.074098 0.881055 O\n0.830250 0.523294 0.404349 O\n0.904349 0.023294 0.330250 O\n0.381055 0.574098 0.904349 O\n0.095651 0.976706 0.669750 O\n0.618945 0.425902 0.095651 O\n0.381055 0.306957 0.476706 O\n0.574098 0.904349 0.381055 O\n0.618945 0.693043 0.523294 O\n0.425902 0.095651 0.618945 O\n0.118945 0.595651 0.925902 O\n0.023294 0.193043 0.118945 O\n0.881055 0.404349 0.074098 O\n0.976706 0.806957 0.881055 O\n0.330250 0.904349 0.023294 O\n0.925902 0.306957 0.330250 O\n0.669750 0.095651 0.976706 O\n0.074098 0.693043 0.669750 O\n0.169750 0.193043 0.574098 O\n0.476706 0.595651 0.169750 O\n0.830250 0.806957 0.425902 O\n0.523294 0.404349 0.830250 O\n0.306957 0.330250 0.925902 O\n0.693043 0.669750 0.074098 O\n0.193043 0.118945 0.023294 O\n0.806957 0.881055 0.976706 O\n0.904349 0.381055 0.574098 O\n0.095651 0.618945 0.425902 O\n0.595651 0.169750 0.476706 O\n0.404349 0.830250 0.523294 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Cd",
"Te",
"O"
],
"chemical_system": "Cd-O-Te-Zn",
"density": 6.320972839176276,
"density_atomic": 0.07763356855925176,
"volume": 1030.4820644556887,
"volume_molar": 7.757135053509438,
"formula_full": "Zn12 Cd12 Te8 O48",
"formula_reduced": "Zn3Cd3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -419.43138665,
"energy_per_atom": -5.242892333125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.45538665,
"band_gap": 1.8056,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.092000Z",
"spacegroup": 230
},
{
"id": "mp-1363500",
"created_at": "2022-09-04T14:43:39.979167Z",
"structure_string": "Mn8 Zn12 Ge12 O48\n1.0\n-6.077392 6.077392 6.077392\n6.077392 -6.077392 6.077392\n6.077392 6.077392 -6.077392\nMn Zn Ge O\n8 12 12 48\ndirect\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.875000 0.625000 Zn\n0.750000 0.625000 0.875000 Zn\n0.625000 0.875000 0.750000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.250000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.750000 0.125000 0.375000 Zn\n0.250000 0.375000 0.125000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.250000 0.375000 Zn\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.419268 0.817767 0.790652 O\n0.871384 0.398499 0.080732 O\n0.101501 0.972885 0.682233 O\n0.527115 0.628616 0.709348 O\n0.682233 0.080732 0.709348 O\n0.628616 0.709348 0.527115 O\n0.628616 0.419268 0.101501 O\n0.709348 0.527115 0.628616 O\n0.817767 0.527115 0.398499 O\n0.972885 0.790652 0.871384 O\n0.790652 0.871384 0.972885 O\n0.709348 0.682233 0.080732 O\n0.419268 0.101501 0.628616 O\n0.398499 0.817767 0.527115 O\n0.080732 0.709348 0.682233 O\n0.101501 0.628616 0.419268 O\n0.527115 0.398499 0.817767 O\n0.080732 0.871384 0.398499 O\n0.972885 0.682233 0.101501 O\n0.182233 0.472885 0.601501 O\n0.682233 0.101501 0.972885 O\n0.790652 0.419268 0.817767 O\n0.398499 0.080732 0.871384 O\n0.871384 0.972885 0.790652 O\n0.580732 0.182233 0.209348 O\n0.128616 0.601501 0.919268 O\n0.898499 0.027115 0.317767 O\n0.472885 0.371384 0.290652 O\n0.317767 0.919268 0.290652 O\n0.371384 0.290652 0.472885 O\n0.371384 0.580732 0.898499 O\n0.290652 0.472885 0.371384 O\n0.128616 0.027115 0.209348 O\n0.601501 0.919268 0.128616 O\n0.209348 0.580732 0.182233 O\n0.182233 0.209348 0.580732 O\n0.317767 0.898499 0.027115 O\n0.027115 0.317767 0.898499 O\n0.919268 0.128616 0.601501 O\n0.472885 0.601501 0.182233 O\n0.898499 0.371384 0.580732 O\n0.919268 0.290652 0.317767 O\n0.601501 0.182233 0.472885 O\n0.580732 0.898499 0.371384 O\n0.290652 0.317767 0.919268 O\n0.209348 0.128616 0.027115 O\n0.027115 0.209348 0.128616 O\n0.817767 0.790652 0.419268 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"Ge",
"O"
],
"chemical_system": "Ge-Mn-O-Zn",
"density": 5.2968784654426235,
"density_atomic": 0.08910011122387725,
"volume": 897.8664437240503,
"volume_molar": 6.758847634733562,
"formula_full": "Mn8 Zn12 Ge12 O48",
"formula_reduced": "Mn2Zn3(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -530.61564428,
"energy_per_atom": -6.6326955535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.29564428,
"band_gap": 0.1370999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0017124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.919000Z",
"spacegroup": 230
},
{
"id": "mp-1209197",
"created_at": "2022-09-04T14:43:42.112157Z",
"structure_string": "Sr12 Er8 Ge12 O48\n1.0\n-6.604029 6.604029 6.604029\n6.604029 -6.604029 6.604029\n6.604029 6.604029 -6.604029\nSr Er Ge O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Sr\n0.750000 0.625000 0.875000 Sr\n0.750000 0.125000 0.375000 Sr\n0.125000 0.250000 0.375000 Sr\n0.375000 0.750000 0.125000 Sr\n0.250000 0.875000 0.625000 Sr\n0.875000 0.750000 0.625000 Sr\n0.625000 0.250000 0.875000 Sr\n0.375000 0.125000 0.250000 Sr\n0.625000 0.875000 0.750000 Sr\n0.125000 0.375000 0.750000 Sr\n0.875000 0.625000 0.250000 Sr\n0.000000 0.000000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.000000 0.500000 0.500000 Er\n0.500000 0.000000 0.000000 Er\n0.500000 0.500000 0.000000 Er\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.500000 Er\n0.000000 0.500000 0.000000 Er\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.375000 0.250000 0.625000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.488699 0.380738 0.292490 O\n0.511301 0.619262 0.707510 O\n0.588247 0.196209 0.207510 O\n0.911753 0.119262 0.607962 O\n0.292490 0.488699 0.380738 O\n0.303791 0.911753 0.292490 O\n0.411753 0.803791 0.792490 O\n0.088247 0.880738 0.392038 O\n0.707510 0.511301 0.619262 O\n0.696209 0.088247 0.707510 O\n0.011301 0.303791 0.892038 O\n0.207510 0.588247 0.196209 O\n0.119262 0.011301 0.207510 O\n0.988699 0.696209 0.107962 O\n0.792490 0.411753 0.803791 O\n0.880738 0.988699 0.792490 O\n0.607962 0.911753 0.119262 O\n0.196209 0.488699 0.607962 O\n0.392038 0.088247 0.880738 O\n0.803791 0.511301 0.392038 O\n0.892038 0.011301 0.303791 O\n0.380738 0.588247 0.892038 O\n0.107962 0.988699 0.696209 O\n0.619262 0.411753 0.107962 O\n0.380738 0.292490 0.488699 O\n0.588247 0.892038 0.380738 O\n0.619262 0.707510 0.511301 O\n0.411753 0.107962 0.619262 O\n0.119262 0.607962 0.911753 O\n0.011301 0.207510 0.119262 O\n0.880738 0.392038 0.088247 O\n0.988699 0.792490 0.880738 O\n0.303791 0.892038 0.011301 O\n0.911753 0.292490 0.303791 O\n0.696209 0.107962 0.988699 O\n0.088247 0.707510 0.696209 O\n0.196209 0.207510 0.588247 O\n0.488699 0.607962 0.196209 O\n0.803791 0.792490 0.411753 O\n0.511301 0.392038 0.803791 O\n0.292490 0.303791 0.911753 O\n0.707510 0.696209 0.088247 O\n0.207510 0.119262 0.011301 O\n0.792490 0.880738 0.988699 O\n0.892038 0.380738 0.588247 O\n0.107962 0.619262 0.411753 O\n0.607962 0.196209 0.488699 O\n0.392038 0.803791 0.511301 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Sr",
"Er",
"Ge",
"O"
],
"chemical_system": "Er-Ge-O-Sr",
"density": 5.807337279073336,
"density_atomic": 0.06943893967354971,
"volume": 1152.0913247826154,
"volume_molar": 8.672570157769732,
"formula_full": "Sr12 Er8 Ge12 O48",
"formula_reduced": "Sr3Er2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -598.03826181,
"energy_per_atom": -7.475478272625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.06226181,
"band_gap": 3.6934,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.995000Z",
"spacegroup": 230
},
{
"id": "mp-1365542",
"created_at": "2022-09-04T14:43:43.890855Z",
"structure_string": "Ca12 Ag8 Ge12 O48\n1.0\n-6.386989 6.386989 6.386989\n6.386989 -6.386989 6.386989\n6.386989 6.386989 -6.386989\nCa Ag Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Ca\n0.750000 0.625000 0.875000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.410186 0.806472 0.783154 O\n0.872969 0.396287 0.089814 O\n0.103713 0.976682 0.693528 O\n0.523318 0.627031 0.716846 O\n0.693528 0.089814 0.716846 O\n0.627031 0.716846 0.523318 O\n0.627031 0.410186 0.103713 O\n0.716846 0.523318 0.627031 O\n0.806472 0.523318 0.396287 O\n0.976682 0.783154 0.872969 O\n0.783154 0.872969 0.976682 O\n0.716846 0.693528 0.089814 O\n0.410186 0.103713 0.627031 O\n0.396287 0.806472 0.523318 O\n0.089814 0.716846 0.693528 O\n0.103713 0.627031 0.410186 O\n0.523318 0.396287 0.806472 O\n0.089814 0.872969 0.396287 O\n0.976682 0.693528 0.103713 O\n0.193528 0.476682 0.603713 O\n0.693528 0.103713 0.976682 O\n0.783154 0.410186 0.806472 O\n0.396287 0.089814 0.872969 O\n0.872969 0.976682 0.783154 O\n0.589814 0.193528 0.216846 O\n0.127031 0.603713 0.910186 O\n0.896287 0.023318 0.306472 O\n0.476682 0.372969 0.283154 O\n0.306472 0.910186 0.283154 O\n0.372969 0.283154 0.476682 O\n0.372969 0.589814 0.896287 O\n0.283154 0.476682 0.372969 O\n0.127031 0.023318 0.216846 O\n0.603713 0.910186 0.127031 O\n0.216846 0.589814 0.193528 O\n0.193528 0.216846 0.589814 O\n0.306472 0.896287 0.023318 O\n0.023318 0.306472 0.896287 O\n0.910186 0.127031 0.603713 O\n0.476682 0.603713 0.193528 O\n0.896287 0.372969 0.589814 O\n0.910186 0.283154 0.306472 O\n0.603713 0.193528 0.476682 O\n0.589814 0.896287 0.372969 O\n0.283154 0.306472 0.910186 O\n0.216846 0.127031 0.023318 O\n0.023318 0.216846 0.127031 O\n0.806472 0.783154 0.410186 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Ag",
"Ge",
"O"
],
"chemical_system": "Ag-Ca-Ge-O",
"density": 4.753696144594042,
"density_atomic": 0.07676115328219663,
"volume": 1042.1938256437656,
"volume_molar": 7.8452973965370685,
"formula_full": "Ca12 Ag8 Ge12 O48",
"formula_reduced": "Ca3Ag2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -507.47299258,
"energy_per_atom": -6.34341240725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -474.49699258,
"band_gap": 0.2039999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0012806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.091000Z",
"spacegroup": 230
}
]
}