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=-formula_anonymous&page=11539",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=11537",
"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-1360791",
"created_at": "2022-09-04T14:43:14.661197Z",
"structure_string": "Li6 Cr4 P6 O24\n1.0\n-8.367518 0.000000 0.000000\n4.175879 7.263485 0.000000\n-0.001742 -4.809466 -7.583928\nLi Cr P O\n6 4 6 24\ndirect\n0.082138 0.267739 0.151631 Li\n0.328490 0.920198 0.143464 Li\n0.745610 0.558104 0.373428 Li\n0.269185 0.326986 0.862174 Li\n0.671870 0.069896 0.864929 Li\n0.921210 0.733823 0.865585 Li\n0.352250 0.655104 0.044824 Cr\n0.146735 0.852411 0.436091 Cr\n0.856451 0.143650 0.567959 Cr\n0.654481 0.347725 0.958715 Cr\n0.038224 0.540445 0.248236 P\n0.460535 0.251142 0.252986 P\n0.749520 0.957869 0.252608 P\n0.252643 0.039831 0.750248 P\n0.536666 0.748297 0.749047 P\n0.961332 0.455228 0.756361 P\n0.173478 0.507921 0.199148 O\n0.132518 0.747929 0.263134 O\n0.463605 0.209235 0.100222 O\n0.254057 0.119965 0.269473 O\n0.999707 0.390622 0.419757 O\n0.491203 0.466750 0.201322 O\n0.532036 0.831252 0.197030 O\n0.793876 0.151643 0.094547 O\n0.845767 0.536013 0.091472 O\n0.197583 0.000195 0.581925 O\n0.124763 0.136735 0.733035 O\n0.620248 0.213469 0.424547 O\n0.386522 0.797480 0.572677 O\n0.872444 0.850363 0.281337 O\n0.799897 0.001627 0.417533 O\n0.159452 0.461246 0.906991 O\n0.210340 0.844184 0.907768 O\n0.469021 0.168493 0.806467 O\n0.507033 0.530901 0.809561 O\n0.987231 0.604148 0.578908 O\n0.744708 0.876170 0.733435 O\n0.524058 0.795548 0.892074 O\n0.867296 0.248328 0.741465 O\n0.832443 0.492204 0.807253 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.9521620935541364,
"density_atomic": 0.08678088819778974,
"volume": 460.9309818174778,
"volume_molar": 6.939478132874629,
"formula_full": "Li6 Cr4 P6 O24",
"formula_reduced": "Li3Cr2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -161.46212664,
"energy_per_atom": -4.036553166,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.97812664,
"band_gap": 0.0110999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.673000Z",
"spacegroup": 1
},
{
"id": "mp-1212454",
"created_at": "2022-09-04T14:43:06.315157Z",
"structure_string": "La12 Lu8 Ga12 O48\n1.0\n-6.541683 6.541683 6.541683\n6.541683 -6.541683 6.541683\n6.541683 6.541683 -6.541683\nLa Lu Ga O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 La\n0.750000 0.625000 0.875000 La\n0.750000 0.125000 0.375000 La\n0.125000 0.250000 0.375000 La\n0.375000 0.750000 0.125000 La\n0.250000 0.875000 0.625000 La\n0.875000 0.750000 0.625000 La\n0.625000 0.250000 0.875000 La\n0.375000 0.125000 0.250000 La\n0.625000 0.875000 0.750000 La\n0.125000 0.375000 0.750000 La\n0.875000 0.625000 0.250000 La\n0.000000 0.000000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.476054 0.374843 0.289927 O\n0.523946 0.625157 0.710073 O\n0.584916 0.186127 0.210073 O\n0.915084 0.125157 0.601211 O\n0.289927 0.476054 0.374843 O\n0.313873 0.915084 0.289927 O\n0.415084 0.813873 0.789927 O\n0.084916 0.874843 0.398789 O\n0.710073 0.523946 0.625157 O\n0.686127 0.084916 0.710073 O\n0.023946 0.313873 0.898789 O\n0.210073 0.584916 0.186127 O\n0.125157 0.023946 0.210073 O\n0.976054 0.686127 0.101211 O\n0.789927 0.415084 0.813873 O\n0.874843 0.976054 0.789927 O\n0.601211 0.915084 0.125157 O\n0.186127 0.476054 0.601211 O\n0.398789 0.084916 0.874843 O\n0.813873 0.523946 0.398789 O\n0.898789 0.023946 0.313873 O\n0.374843 0.584916 0.898789 O\n0.101211 0.976054 0.686127 O\n0.625157 0.415084 0.101211 O\n0.374843 0.289927 0.476054 O\n0.584916 0.898789 0.374843 O\n0.625157 0.710073 0.523946 O\n0.415084 0.101211 0.625157 O\n0.125157 0.601211 0.915084 O\n0.023946 0.210073 0.125157 O\n0.874843 0.398789 0.084916 O\n0.976054 0.789927 0.874843 O\n0.313873 0.898789 0.023946 O\n0.915084 0.289927 0.313873 O\n0.686127 0.101211 0.976054 O\n0.084916 0.710073 0.686127 O\n0.186127 0.210073 0.584916 O\n0.476054 0.601211 0.186127 O\n0.813873 0.789927 0.415084 O\n0.523946 0.398789 0.813873 O\n0.289927 0.313873 0.915084 O\n0.710073 0.686127 0.084916 O\n0.210073 0.125157 0.023946 O\n0.789927 0.874843 0.976054 O\n0.898789 0.374843 0.584916 O\n0.101211 0.625157 0.415084 O\n0.601211 0.186127 0.476054 O\n0.398789 0.813873 0.523946 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"La",
"Lu",
"Ga",
"O"
],
"chemical_system": "Ga-La-Lu-O",
"density": 6.927134561343811,
"density_atomic": 0.07144330064212892,
"volume": 1119.769093546405,
"volume_molar": 8.429258875042573,
"formula_full": "La12 Lu8 Ga12 O48",
"formula_reduced": "La3Lu2(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -642.27274163,
"energy_per_atom": -8.028409270375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.29674163,
"band_gap": 3.2850999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0046688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.048000Z",
"spacegroup": 230
},
{
"id": "mp-6373",
"created_at": "2022-09-04T14:43:08.429720Z",
"structure_string": "Li12 Fe8 P12 O48\n1.0\n8.748623 0.000000 0.000000\n0.000000 8.715432 0.000000\n0.000000 8.674698 12.275352\nLi Fe P O\n12 8 12 48\ndirect\n0.936618 0.345977 0.712463 Li\n0.436618 0.654023 0.787537 Li\n0.063382 0.654023 0.287537 Li\n0.563382 0.345977 0.212463 Li\n0.768488 0.616373 0.685748 Li\n0.268488 0.383627 0.814252 Li\n0.231512 0.383627 0.314252 Li\n0.731512 0.616373 0.185748 Li\n0.771265 0.961986 0.818353 Li\n0.271265 0.038014 0.681647 Li\n0.228735 0.038014 0.181647 Li\n0.728735 0.961986 0.318353 Li\n0.959785 0.364561 0.894718 Fe\n0.459785 0.635439 0.605282 Fe\n0.040215 0.635439 0.105282 Fe\n0.540215 0.364561 0.394718 Fe\n0.957176 0.134908 0.609914 Fe\n0.457176 0.865092 0.890086 Fe\n0.042824 0.865092 0.390086 Fe\n0.542824 0.134908 0.109914 Fe\n0.744565 0.542018 0.003751 P\n0.244565 0.457982 0.496249 P\n0.255435 0.457982 0.996249 P\n0.755435 0.542018 0.503751 P\n0.609398 0.253518 0.852224 P\n0.109398 0.746482 0.647776 P\n0.390602 0.746482 0.147776 P\n0.890602 0.253518 0.352224 P\n0.599387 0.960975 0.647194 P\n0.099387 0.039025 0.852806 P\n0.400613 0.039025 0.352806 P\n0.900613 0.960975 0.147194 P\n0.773947 0.340460 0.815009 O\n0.273947 0.659540 0.684991 O\n0.226053 0.659540 0.184991 O\n0.726053 0.340460 0.315009 O\n0.759515 0.989358 0.678725 O\n0.259515 0.010642 0.821275 O\n0.240485 0.010642 0.321275 O\n0.740485 0.989358 0.178725 O\n0.663215 0.562991 0.584749 O\n0.163215 0.437009 0.915251 O\n0.336785 0.437009 0.415251 O\n0.836785 0.562991 0.084749 O\n0.661027 0.731295 0.924667 O\n0.161027 0.268705 0.575333 O\n0.338973 0.268705 0.075333 O\n0.838973 0.731295 0.424667 O\n0.846133 0.506854 0.934092 O\n0.346133 0.493146 0.565908 O\n0.153867 0.493146 0.065908 O\n0.653867 0.506854 0.434092 O\n0.868898 0.379731 0.576548 O\n0.368898 0.620269 0.923452 O\n0.131102 0.620269 0.423452 O\n0.631102 0.379731 0.076548 O\n0.552423 0.123992 0.533016 O\n0.052423 0.876008 0.966984 O\n0.447577 0.876008 0.466984 O\n0.947577 0.123992 0.033016 O\n0.584595 0.181298 0.971249 O\n0.084595 0.818702 0.528751 O\n0.415405 0.818702 0.028751 O\n0.915405 0.181298 0.471249 O\n0.987761 0.590128 0.718737 O\n0.487761 0.409872 0.781263 O\n0.012239 0.409872 0.281263 O\n0.512239 0.590128 0.218737 O\n0.976827 0.065215 0.769332 O\n0.476827 0.934785 0.730668 O\n0.023173 0.934785 0.230668 O\n0.523173 0.065215 0.269332 O\n0.596214 0.769609 0.660608 O\n0.096214 0.230391 0.839392 O\n0.403786 0.230391 0.339392 O\n0.903786 0.769609 0.160608 O\n0.597022 0.092754 0.837269 O\n0.097022 0.907246 0.662731 O\n0.402978 0.907246 0.162731 O\n0.902978 0.092754 0.337269 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.96228704687764,
"density_atomic": 0.08547269773474522,
"volume": 935.9713934415746,
"volume_molar": 7.045689348298129,
"formula_full": "Li12 Fe8 P12 O48",
"formula_reduced": "Li3Fe2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -593.61982043,
"energy_per_atom": -7.420247755375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -542.59582043,
"band_gap": 2.4096,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0027258,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.890000Z",
"spacegroup": 14
},
{
"id": "mp-1210389",
"created_at": "2022-09-04T14:43:08.429748Z",
"structure_string": "Na6 Zn4 Mo6 O24\n1.0\n7.038496 6.125626 0.000000\n-7.038496 6.125626 0.000000\n0.000000 2.976774 6.681567\nNa Zn Mo O\n6 4 6 24\ndirect\n0.234887 0.765113 0.250000 Na\n0.765113 0.234887 0.750000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.522524 0.477476 0.250000 Na\n0.477476 0.522524 0.750000 Na\n0.557317 0.866929 0.373244 Zn\n0.442683 0.133071 0.626756 Zn\n0.133071 0.442683 0.126756 Zn\n0.866929 0.557317 0.873244 Zn\n0.777806 0.222194 0.250000 Mo\n0.222194 0.777806 0.750000 Mo\n0.375242 0.169147 0.120478 Mo\n0.624758 0.830853 0.879522 Mo\n0.830853 0.624758 0.379522 Mo\n0.169147 0.375242 0.620478 Mo\n0.457757 0.116439 0.318945 O\n0.542244 0.883561 0.681055 O\n0.883561 0.542243 0.181055 O\n0.116439 0.457756 0.818945 O\n0.508068 0.838017 0.115157 O\n0.491932 0.161983 0.884843 O\n0.161983 0.491932 0.384843 O\n0.838017 0.508068 0.615157 O\n0.197162 0.039341 0.193951 O\n0.802838 0.960659 0.806049 O\n0.960659 0.802838 0.306049 O\n0.039341 0.197162 0.693951 O\n0.750872 0.022473 0.236952 O\n0.249128 0.977527 0.763048 O\n0.977527 0.249128 0.263048 O\n0.022473 0.750872 0.736952 O\n0.656503 0.253893 0.479794 O\n0.343497 0.746107 0.520206 O\n0.746107 0.343497 0.020206 O\n0.253893 0.656503 0.979794 O\n0.637914 0.655452 0.413399 O\n0.362086 0.344548 0.586601 O\n0.344548 0.362086 0.086601 O\n0.655452 0.637914 0.913399 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Zn",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-Zn",
"density": 3.9173634173696277,
"density_atomic": 0.06942586866446204,
"volume": 576.1541161742113,
"volume_molar": 8.674202967636232,
"formula_full": "Na6 Zn4 Mo6 O24",
"formula_reduced": "Na3Zn2(MoO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -276.13673901,
"energy_per_atom": -6.90341847525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.43673901,
"band_gap": 1.4695999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0392433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.055000Z",
"spacegroup": 15
},
{
"id": "mp-684042",
"created_at": "2022-09-04T14:41:52.630944Z",
"structure_string": "Li6 Bi4 P6 O24\n1.0\n4.658750 7.554075 0.000000\n-4.658750 7.554075 0.000000\n0.000000 4.827246 7.895225\nLi Bi P O\n6 4 6 24\ndirect\n0.108179 0.891821 0.250000 Li\n0.539157 0.821952 0.210289 Li\n0.821952 0.539157 0.710289 Li\n0.460843 0.178048 0.789711 Li\n0.178048 0.460843 0.289711 Li\n0.891821 0.108179 0.750000 Li\n0.847474 0.337511 0.356918 Bi\n0.152526 0.662489 0.643082 Bi\n0.337511 0.847474 0.856918 Bi\n0.662489 0.152526 0.143082 Bi\n0.753256 0.956746 0.575554 P\n0.246744 0.043254 0.424446 P\n0.582514 0.417486 0.750000 P\n0.956746 0.753256 0.075554 P\n0.043254 0.246744 0.924446 P\n0.417486 0.582514 0.250000 P\n0.926834 0.178894 0.897982 O\n0.232323 0.595019 0.392355 O\n0.404981 0.767677 0.107645 O\n0.767677 0.404981 0.607645 O\n0.027097 0.760219 0.888208 O\n0.821106 0.073166 0.602018 O\n0.760219 0.027097 0.388208 O\n0.239781 0.972903 0.611792 O\n0.240937 0.127755 0.882003 O\n0.972903 0.239781 0.111792 O\n0.445461 0.435182 0.185774 O\n0.178894 0.926834 0.397982 O\n0.561751 0.972735 0.700576 O\n0.438249 0.027265 0.299424 O\n0.027265 0.438249 0.799424 O\n0.554539 0.564818 0.814226 O\n0.127755 0.240937 0.382003 O\n0.972735 0.561751 0.200576 O\n0.872245 0.759063 0.617997 O\n0.595019 0.232323 0.892355 O\n0.564818 0.554539 0.314226 O\n0.435182 0.445461 0.685774 O\n0.759063 0.872245 0.117997 O\n0.073166 0.821106 0.102018 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 4.325050594290229,
"density_atomic": 0.0719804879516765,
"volume": 555.7061522957953,
"volume_molar": 8.366351675808192,
"formula_full": "Li6 Bi4 P6 O24",
"formula_reduced": "Li3Bi2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -278.54286359,
"energy_per_atom": -6.963571589750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.05486359,
"band_gap": 4.0258,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.862000Z",
"spacegroup": 15
},
{
"id": "mp-772885",
"created_at": "2022-09-04T14:41:55.140359Z",
"structure_string": "Li12 Cr12 Ni8 O48\n1.0\n9.226558 0.000000 0.000000\n0.000000 8.782289 0.000000\n0.000000 8.481539 12.390816\nLi Cr Ni O\n12 12 8 48\ndirect\n0.912437 0.380443 0.697802 Li\n0.490290 0.719165 0.341544 Li\n0.229598 0.987519 0.178940 Li\n0.729598 0.012481 0.321060 Li\n0.412437 0.619557 0.802198 Li\n0.990290 0.280835 0.158456 Li\n0.009710 0.719165 0.841544 Li\n0.587563 0.380443 0.197802 Li\n0.270402 0.987519 0.678940 Li\n0.770402 0.012481 0.821060 Li\n0.509710 0.280835 0.658456 Li\n0.087563 0.619557 0.302198 Li\n0.752153 0.549711 0.491412 Cr\n0.617810 0.264917 0.852149 Cr\n0.887149 0.971135 0.145106 Cr\n0.117810 0.735083 0.647851 Cr\n0.387149 0.028865 0.354894 Cr\n0.252153 0.450289 0.008588 Cr\n0.747847 0.549711 0.991412 Cr\n0.612851 0.971135 0.645106 Cr\n0.882190 0.264917 0.352149 Cr\n0.112851 0.028865 0.854894 Cr\n0.382190 0.735083 0.147851 Cr\n0.247847 0.450289 0.508588 Cr\n0.969457 0.357066 0.886956 Ni\n0.469457 0.642934 0.613044 Ni\n0.031724 0.880105 0.382177 Ni\n0.531724 0.119895 0.117823 Ni\n0.468276 0.880105 0.882177 Ni\n0.968276 0.119895 0.617823 Ni\n0.530543 0.357066 0.386956 Ni\n0.030543 0.642934 0.113044 Ni\n0.122379 0.613185 0.443766 O\n0.116691 0.149749 0.906765 O\n0.334304 0.453547 0.605094 O\n0.422687 0.878506 0.194070 O\n0.632920 0.511967 0.585516 O\n0.805950 0.280448 0.832586 O\n0.585483 0.147244 0.983120 O\n0.011490 0.876343 0.245422 O\n0.726161 0.979664 0.193612 O\n0.824093 0.758853 0.434770 O\n0.528442 0.470955 0.772187 O\n0.028442 0.529045 0.727813 O\n0.943232 0.188111 0.055600 O\n0.443232 0.811889 0.444400 O\n0.324093 0.241147 0.065230 O\n0.226161 0.020336 0.306388 O\n0.085483 0.852756 0.516880 O\n0.511490 0.123657 0.254578 O\n0.305950 0.719552 0.667414 O\n0.132920 0.488033 0.914484 O\n0.834304 0.546453 0.894906 O\n0.616691 0.850251 0.593235 O\n0.922687 0.121494 0.305930 O\n0.622379 0.386815 0.056234 O\n0.377621 0.613185 0.943766 O\n0.077313 0.878506 0.694070 O\n0.383309 0.149749 0.406765 O\n0.165696 0.453547 0.105094 O\n0.867080 0.511967 0.085516 O\n0.694050 0.280448 0.332586 O\n0.488510 0.876343 0.745422 O\n0.914517 0.147244 0.483120 O\n0.773839 0.979664 0.693612 O\n0.675907 0.758853 0.934770 O\n0.556768 0.188111 0.555600 O\n0.056768 0.811889 0.944400 O\n0.971558 0.470955 0.272187 O\n0.471558 0.529045 0.227813 O\n0.175907 0.241147 0.565230 O\n0.273839 0.020336 0.806388 O\n0.988510 0.123657 0.754578 O\n0.414517 0.852756 0.016880 O\n0.194050 0.719552 0.167414 O\n0.367080 0.488033 0.414484 O\n0.577313 0.121494 0.805930 O\n0.665696 0.546453 0.394906 O\n0.883309 0.850251 0.093235 O\n0.877621 0.386815 0.556234 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 3.2163889861448953,
"density_atomic": 0.0796787731739609,
"volume": 1004.0315232431826,
"volume_molar": 7.558023950559572,
"formula_full": "Li12 Cr12 Ni8 O48",
"formula_reduced": "Li3Cr3(NiO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -564.70440713,
"energy_per_atom": -7.058805089125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -487.41240713,
"band_gap": 0.7284999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9950046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.796000Z",
"spacegroup": 14
},
{
"id": "mp-1013808",
"created_at": "2022-09-04T14:41:53.065917Z",
"structure_string": "Na12 Ni8 Ge12 O48\n1.0\n-6.064510 6.064510 6.064510\n6.064510 -6.064510 6.064510\n6.064510 6.064510 -6.064510\nNa Ni Ge O\n12 8 12 48\ndirect\n0.750000 0.625000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.875000 0.750000 0.625000 Na\n0.875000 0.625000 0.250000 Na\n0.625000 0.875000 0.750000 Na\n0.250000 0.375000 0.125000 Na\n0.750000 0.125000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.125000 0.250000 0.375000 Na\n0.125000 0.375000 0.750000 Na\n0.375000 0.125000 0.250000 Na\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.375000 0.625000 0.750000 Ge\n0.625000 0.375000 0.250000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.875000 0.125000 Ge\n0.125000 0.750000 0.875000 Ge\n0.375000 0.250000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.514781 0.402453 0.821708 O\n0.821708 0.514781 0.402453 O\n0.806927 0.887672 0.985219 O\n0.419255 0.097547 0.612328 O\n0.887672 0.402453 0.080745 O\n0.678292 0.080745 0.693073 O\n0.821708 0.806927 0.419255 O\n0.402453 0.821708 0.514781 O\n0.612328 0.693073 0.514781 O\n0.419255 0.821708 0.806927 O\n0.402453 0.080745 0.887672 O\n0.097547 0.985219 0.678292 O\n0.985219 0.678292 0.097547 O\n0.806927 0.419255 0.821708 O\n0.514781 0.612328 0.693073 O\n0.693073 0.514781 0.612328 O\n0.080745 0.887672 0.402453 O\n0.985219 0.806927 0.887672 O\n0.080745 0.693073 0.678292 O\n0.387672 0.306927 0.485219 O\n0.612328 0.419255 0.097547 O\n0.097547 0.612328 0.419255 O\n0.693073 0.678292 0.080745 O\n0.678292 0.097547 0.985219 O\n0.485219 0.597547 0.178292 O\n0.178292 0.485219 0.597547 O\n0.193073 0.112328 0.014781 O\n0.580745 0.902453 0.387672 O\n0.112328 0.597547 0.919255 O\n0.321708 0.919255 0.306927 O\n0.178292 0.193073 0.580745 O\n0.597547 0.178292 0.485219 O\n0.321708 0.902453 0.014781 O\n0.306927 0.321708 0.919255 O\n0.902453 0.387672 0.580745 O\n0.112328 0.014781 0.193073 O\n0.387672 0.580745 0.902453 O\n0.919255 0.306927 0.321708 O\n0.014781 0.193073 0.112328 O\n0.919255 0.112328 0.597547 O\n0.306927 0.485219 0.387672 O\n0.485219 0.387672 0.306927 O\n0.193073 0.580745 0.178292 O\n0.014781 0.321708 0.902453 O\n0.902453 0.014781 0.321708 O\n0.597547 0.919255 0.112328 O\n0.580745 0.178292 0.193073 O\n0.887672 0.985219 0.806927 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Ni",
"Ge",
"O"
],
"chemical_system": "Ge-Na-Ni-O",
"density": 4.439193866726151,
"density_atomic": 0.08966910729065079,
"volume": 892.1690247310075,
"volume_molar": 6.715959310802561,
"formula_full": "Na12 Ni8 Ge12 O48",
"formula_reduced": "Na3Ni2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -478.32277977,
"energy_per_atom": -5.9790347471250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.01877977,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6154433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.604000Z",
"spacegroup": 230
},
{
"id": "mp-1163940",
"created_at": "2022-09-04T14:41:50.988873Z",
"structure_string": "Mg12 Si12 Sb8 O48\n1.0\n-6.165531 6.165531 6.165531\n6.165531 -6.165531 6.165531\n6.165531 6.165531 -6.165531\nMg Si Sb 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 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.599498 0.894029 0.369086 O\n0.369086 0.599498 0.894029 O\n0.269588 0.294532 0.900502 O\n0.475056 0.605971 0.205468 O\n0.294532 0.894029 0.024944 O\n0.130915 0.024944 0.230412 O\n0.369086 0.269588 0.475056 O\n0.894029 0.369086 0.599498 O\n0.205468 0.230412 0.599498 O\n0.475056 0.369085 0.269588 O\n0.894029 0.024944 0.294532 O\n0.605971 0.900502 0.130914 O\n0.900502 0.130914 0.605971 O\n0.269588 0.475056 0.369085 O\n0.599498 0.205468 0.230412 O\n0.230412 0.599498 0.205468 O\n0.024944 0.294532 0.894029 O\n0.900502 0.269588 0.294532 O\n0.024944 0.230412 0.130915 O\n0.794532 0.769588 0.400502 O\n0.205468 0.475056 0.605971 O\n0.605971 0.205468 0.475056 O\n0.230412 0.130915 0.024944 O\n0.130915 0.605971 0.900502 O\n0.400502 0.105971 0.630914 O\n0.630914 0.400502 0.105971 O\n0.730412 0.705468 0.099498 O\n0.524944 0.394029 0.794532 O\n0.705468 0.105971 0.975056 O\n0.869086 0.975056 0.769588 O\n0.630914 0.730412 0.524944 O\n0.105971 0.630914 0.400502 O\n0.869085 0.394029 0.099498 O\n0.769588 0.869085 0.975056 O\n0.394029 0.794532 0.524944 O\n0.705468 0.099498 0.730412 O\n0.794532 0.524944 0.394029 O\n0.975056 0.769588 0.869086 O\n0.099498 0.730412 0.705468 O\n0.975056 0.705468 0.105971 O\n0.769588 0.400502 0.794532 O\n0.400502 0.794532 0.769588 O\n0.730412 0.524944 0.630914 O\n0.099498 0.869085 0.394029 O\n0.394029 0.099498 0.869085 O\n0.105971 0.975056 0.705468 O\n0.524944 0.630914 0.730412 O\n0.294532 0.900502 0.269588 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Si",
"Sb",
"O"
],
"chemical_system": "Mg-O-Sb-Si",
"density": 4.199146856200644,
"density_atomic": 0.08533329952789605,
"volume": 937.5003713977735,
"volume_molar": 7.0571989988870865,
"formula_full": "Mg12 Si12 Sb8 O48",
"formula_reduced": "Mg3Si3(SbO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -563.01903224,
"energy_per_atom": -7.037737903,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.04303224,
"band_gap": 2.9489,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.873000Z",
"spacegroup": 230
},
{
"id": "mp-1325638",
"created_at": "2022-09-04T14:42:16.788640Z",
"structure_string": "Mg12 Ti8 Ge12 O48\n1.0\n-6.098799 6.098799 6.098799\n6.098799 -6.098799 6.098799\n6.098799 6.098799 -6.098799\nMg Ti Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Mg\n0.750000 0.625000 0.875000 Mg\n0.625000 0.875000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.750000 0.125000 0.375000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\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\n0.417782 0.817482 0.790426 O\n0.872644 0.399700 0.082218 O\n0.100300 0.972944 0.682518 O\n0.527056 0.627356 0.709574 O\n0.682518 0.082218 0.709574 O\n0.627356 0.709574 0.527056 O\n0.627356 0.417782 0.100300 O\n0.709574 0.527056 0.627356 O\n0.817482 0.527056 0.399700 O\n0.972944 0.790426 0.872644 O\n0.790426 0.872644 0.972944 O\n0.709574 0.682518 0.082218 O\n0.417782 0.100300 0.627356 O\n0.399700 0.817482 0.527056 O\n0.082218 0.709574 0.682518 O\n0.100300 0.627356 0.417782 O\n0.527056 0.399700 0.817482 O\n0.082218 0.872644 0.399700 O\n0.972944 0.682518 0.100300 O\n0.182518 0.472944 0.600300 O\n0.682518 0.100300 0.972944 O\n0.790426 0.417782 0.817482 O\n0.399700 0.082218 0.872644 O\n0.872644 0.972944 0.790426 O\n0.582218 0.182518 0.209574 O\n0.127356 0.600300 0.917782 O\n0.899700 0.027056 0.317482 O\n0.472944 0.372644 0.290426 O\n0.317482 0.917782 0.290426 O\n0.372644 0.290426 0.472944 O\n0.372644 0.582218 0.899700 O\n0.290426 0.472944 0.372644 O\n0.127356 0.027056 0.209574 O\n0.600300 0.917782 0.127356 O\n0.209574 0.582218 0.182518 O\n0.182518 0.209574 0.582218 O\n0.317482 0.899700 0.027056 O\n0.027056 0.317482 0.899700 O\n0.917782 0.127356 0.600300 O\n0.472944 0.600300 0.182518 O\n0.899700 0.372644 0.582218 O\n0.917782 0.290426 0.317482 O\n0.600300 0.182518 0.472944 O\n0.582218 0.899700 0.372644 O\n0.290426 0.317482 0.917782 O\n0.209574 0.127356 0.027056 O\n0.027056 0.209574 0.127356 O\n0.817482 0.790426 0.417782 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Ge",
"O"
],
"chemical_system": "Ge-Mg-O-Ti",
"density": 4.235121672232919,
"density_atomic": 0.0881651669872675,
"volume": 907.3878350568237,
"volume_molar": 6.830521583279819,
"formula_full": "Mg12 Ti8 Ge12 O48",
"formula_reduced": "Mg3Ti2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -586.01435326,
"energy_per_atom": -7.32517941575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.03835326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.4151184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.626000Z",
"spacegroup": 230
},
{
"id": "mp-1210695",
"created_at": "2022-09-04T14:42:24.621404Z",
"structure_string": "Mg6 Cu4 As6 O24\n1.0\n6.524421 6.031069 0.000000\n-6.524421 6.031069 0.000000\n0.000000 2.666072 6.280902\nMg Cu As O\n6 4 6 24\ndirect\n0.743354 0.256645 0.250000 Mg\n0.256645 0.743355 0.750000 Mg\n0.629309 0.944141 0.120517 Mg\n0.370691 0.055859 0.879483 Mg\n0.055859 0.370691 0.379483 Mg\n0.944141 0.629309 0.620517 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.497011 0.502989 0.250000 Cu\n0.502989 0.497011 0.750000 Cu\n0.350007 0.114437 0.376537 As\n0.649993 0.885563 0.623463 As\n0.885563 0.649993 0.123463 As\n0.114437 0.350007 0.876537 As\n0.286911 0.713089 0.250000 As\n0.713089 0.286911 0.750000 As\n0.251394 0.819402 0.021713 O\n0.748606 0.180598 0.978287 O\n0.180598 0.748606 0.478287 O\n0.819402 0.251394 0.521713 O\n0.495174 0.275669 0.314552 O\n0.504826 0.724331 0.685448 O\n0.724331 0.504826 0.185448 O\n0.275669 0.495174 0.814552 O\n0.828362 0.834193 0.111432 O\n0.171638 0.165807 0.888568 O\n0.165807 0.171638 0.388568 O\n0.834193 0.828362 0.611432 O\n0.666163 0.011448 0.377345 O\n0.333837 0.988552 0.622655 O\n0.988552 0.333837 0.122655 O\n0.011448 0.666163 0.877345 O\n0.404321 0.025434 0.179487 O\n0.595679 0.974566 0.820513 O\n0.974566 0.595679 0.320513 O\n0.025434 0.404321 0.679487 O\n0.488188 0.725979 0.235172 O\n0.511812 0.274021 0.764828 O\n0.274021 0.511812 0.264828 O\n0.725979 0.488188 0.735172 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"As",
"O"
],
"chemical_system": "As-Cu-Mg-O",
"density": 4.143909336677096,
"density_atomic": 0.08092294963352853,
"volume": 494.29735546153324,
"volume_molar": 7.44182062971277,
"formula_full": "Mg6 Cu4 As6 O24",
"formula_reduced": "Mg3Cu2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -254.75317346,
"energy_per_atom": -6.3688293365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.26517346,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.665000Z",
"spacegroup": 15
},
{
"id": "mp-1327509",
"created_at": "2022-09-04T14:42:25.996879Z",
"structure_string": "Zn12 Sn8 Ge12 O48\n1.0\n-6.286517 6.286517 6.286517\n6.286517 -6.286517 6.286517\n6.286517 6.286517 -6.286517\nZn Sn Ge O\n12 8 12 48\ndirect\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\n0.500000 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\n0.417927 0.814381 0.787971 O\n0.870044 0.396455 0.082073 O\n0.103545 0.973590 0.685619 O\n0.526410 0.629956 0.712029 O\n0.685619 0.082073 0.712029 O\n0.629956 0.712029 0.526410 O\n0.629956 0.417927 0.103545 O\n0.712029 0.526410 0.629956 O\n0.814381 0.526410 0.396455 O\n0.973590 0.787971 0.870044 O\n0.787971 0.870044 0.973590 O\n0.712029 0.685619 0.082073 O\n0.417927 0.103545 0.629956 O\n0.396455 0.814381 0.526410 O\n0.082073 0.712029 0.685619 O\n0.103545 0.629956 0.417927 O\n0.526410 0.396455 0.814381 O\n0.082073 0.870044 0.396455 O\n0.973590 0.685619 0.103545 O\n0.185619 0.473590 0.603545 O\n0.685619 0.103545 0.973590 O\n0.787971 0.417927 0.814381 O\n0.396455 0.082073 0.870044 O\n0.870044 0.973590 0.787971 O\n0.582073 0.185619 0.212029 O\n0.129956 0.603545 0.917927 O\n0.896455 0.026410 0.314381 O\n0.473590 0.370044 0.287971 O\n0.314381 0.917927 0.287971 O\n0.370044 0.287971 0.473590 O\n0.370044 0.582073 0.896455 O\n0.287971 0.473590 0.370044 O\n0.129956 0.026410 0.212029 O\n0.603545 0.917927 0.129956 O\n0.212029 0.582073 0.185619 O\n0.185619 0.212029 0.582073 O\n0.314381 0.896455 0.026410 O\n0.026410 0.314381 0.896455 O\n0.917927 0.129956 0.603545 O\n0.473590 0.603545 0.185619 O\n0.896455 0.370044 0.582073 O\n0.917927 0.287971 0.314381 O\n0.603545 0.185619 0.473590 O\n0.582073 0.896455 0.370044 O\n0.287971 0.314381 0.917927 O\n0.212029 0.129956 0.026410 O\n0.026410 0.212029 0.129956 O\n0.814381 0.787971 0.417927 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Sn",
"Ge",
"O"
],
"chemical_system": "Ge-O-Sn-Zn",
"density": 5.63812486427666,
"density_atomic": 0.08050071036306751,
"volume": 993.7800503770806,
"volume_molar": 7.480854184813338,
"formula_full": "Zn12 Sn8 Ge12 O48",
"formula_reduced": "Zn3Sn2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -481.86795658,
"energy_per_atom": -6.02334945725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.89195658,
"band_gap": 0.1086,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.267000Z",
"spacegroup": 230
}
]
}