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=-total_magnetization&page=12143",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12141",
"results": [
{
"id": "mp-1233987",
"created_at": "2022-09-04T14:47:20.522688Z",
"structure_string": "Mg1 Al4 Tl4 O12\n1.0\n5.457134 0.089804 0.176085\n0.110944 5.438045 0.818075\n0.241333 1.098195 9.444504\nMg Al Tl O\n1 4 4 12\ndirect\n0.955331 0.241476 0.397645 Mg\n0.001797 0.479014 0.986090 Al\n0.065373 0.636616 0.603422 Al\n0.490102 0.947070 0.983980 Al\n0.565167 0.025198 0.570250 Al\n0.013202 0.065018 0.786121 Tl\n0.525256 0.493978 0.804084 Tl\n0.469121 0.412021 0.191754 Tl\n0.947672 0.859952 0.214649 Tl\n0.062965 0.385193 0.187974 O\n0.094776 0.343610 0.558899 O\n0.235935 0.202568 0.945257 O\n0.287409 0.714164 0.925142 O\n0.354705 0.775413 0.605753 O\n0.445173 0.812209 0.177596 O\n0.587761 0.114168 0.741358 O\n0.700406 0.272710 0.026113 O\n0.589861 0.272653 0.410925 O\n0.805920 0.792232 0.972235 O\n0.866491 0.892750 0.533645 O\n0.935580 0.524487 0.785442 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Tl",
"O"
],
"chemical_system": "Al-Mg-O-Tl",
"density": 6.8921015374004755,
"density_atomic": 0.07633929109543831,
"volume": 275.0876999073268,
"volume_molar": 7.8886516675550515,
"formula_full": "Mg1 Al4 Tl4 O12",
"formula_reduced": "MgAl4Tl4O12",
"formula_anonymous": "AB4C4D12",
"energy": -131.59395109000002,
"energy_per_atom": -6.266378623333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.34995109,
"band_gap": 0.3108999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.153000Z",
"spacegroup": 1
},
{
"id": "mp-5996",
"created_at": "2022-09-04T14:47:26.890269Z",
"structure_string": "Na8 Ti8 Si8 O36\n1.0\n5.287007 0.000000 0.000000\n0.000000 8.797689 0.000000\n0.000000 0.000000 14.734708\nNa Ti Si O\n8 8 8 36\ndirect\n0.640595 0.936687 0.654343 Na\n0.640595 0.063313 0.845657 Na\n0.859405 0.436687 0.345657 Na\n0.859405 0.563313 0.154343 Na\n0.359405 0.063313 0.345657 Na\n0.359405 0.936687 0.154343 Na\n0.140595 0.563313 0.654343 Na\n0.140595 0.436687 0.845657 Na\n0.130192 0.150354 0.668913 Ti\n0.130192 0.849646 0.831087 Ti\n0.369808 0.650354 0.331087 Ti\n0.369808 0.349646 0.168913 Ti\n0.869808 0.849646 0.331087 Ti\n0.869808 0.150354 0.168913 Ti\n0.630192 0.349646 0.668913 Ti\n0.630192 0.650354 0.831087 Ti\n0.199803 0.841975 0.526518 Si\n0.199803 0.158025 0.973482 Si\n0.300197 0.341975 0.473482 Si\n0.300197 0.658025 0.026518 Si\n0.800197 0.158025 0.473482 Si\n0.800197 0.841975 0.026518 Si\n0.699803 0.658025 0.526518 Si\n0.699803 0.341975 0.973482 Si\n0.008075 0.000000 0.750000 O\n0.491925 0.500000 0.250000 O\n0.991925 0.000000 0.250000 O\n0.508075 0.500000 0.750000 O\n0.440523 0.183285 0.722008 O\n0.440523 0.816715 0.777992 O\n0.059477 0.683285 0.277992 O\n0.059477 0.316715 0.222008 O\n0.559477 0.816715 0.277992 O\n0.559477 0.183285 0.222008 O\n0.940523 0.316715 0.722008 O\n0.940523 0.683285 0.777992 O\n0.435593 0.735008 0.566892 O\n0.435593 0.264992 0.933108 O\n0.759405 0.993810 0.426074 O\n0.064407 0.235008 0.433108 O\n0.564407 0.264992 0.433108 O\n0.564407 0.735008 0.066892 O\n0.935593 0.764992 0.566892 O\n0.935593 0.235008 0.933108 O\n0.240595 0.006190 0.573926 O\n0.240595 0.993810 0.926074 O\n0.259405 0.506190 0.426074 O\n0.259405 0.493810 0.073926 O\n0.701055 0.334806 0.083922 O\n0.701055 0.665194 0.416078 O\n0.798945 0.834806 0.916078 O\n0.798945 0.165194 0.583922 O\n0.298945 0.665194 0.916078 O\n0.298945 0.334806 0.583922 O\n0.201055 0.165194 0.083922 O\n0.201055 0.834806 0.416078 O\n0.740595 0.506190 0.926074 O\n0.740595 0.493810 0.573926 O\n0.759405 0.006190 0.073926 O\n0.064407 0.764992 0.066892 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Na",
"Ti",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Ti",
"density": 3.3133069010685894,
"density_atomic": 0.08754497552959659,
"volume": 685.3620054952854,
"volume_molar": 6.8789107810808385,
"formula_full": "Na8 Ti8 Si8 O36",
"formula_reduced": "Na2Ti2Si2O9",
"formula_anonymous": "A2B2C2D9",
"energy": -485.08065427,
"energy_per_atom": -8.084677571166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.34865427,
"band_gap": 3.2630000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.824000Z",
"spacegroup": 60
},
{
"id": "mp-1198905",
"created_at": "2022-09-04T14:47:16.571079Z",
"structure_string": "Cs48 Sn32 Ge4 O16\n1.0\n-12.271924 0.000000 6.631328\n0.129378 0.000000 -13.765037\n0.000000 -24.949282 0.000000\nCs Sn Ge O\n48 32 4 16\ndirect\n0.909280 0.443871 0.605629 Cs\n0.090720 0.056129 0.105629 Cs\n0.090720 0.556129 0.394371 Cs\n0.909280 0.943871 0.894371 Cs\n0.912572 0.228999 0.842684 Cs\n0.087428 0.271001 0.342684 Cs\n0.087428 0.771001 0.157316 Cs\n0.912572 0.728999 0.657316 Cs\n0.875812 0.378306 0.115963 Cs\n0.124188 0.121694 0.615963 Cs\n0.124188 0.621694 0.884037 Cs\n0.875812 0.878306 0.384037 Cs\n0.858636 0.137320 0.691688 Cs\n0.141364 0.362680 0.191688 Cs\n0.141364 0.862680 0.308312 Cs\n0.858636 0.637320 0.808312 Cs\n0.831051 0.408153 0.931300 Cs\n0.168949 0.091847 0.431300 Cs\n0.168949 0.591847 0.068700 Cs\n0.831051 0.908153 0.568700 Cs\n0.828985 0.209104 0.274349 Cs\n0.171015 0.290896 0.774349 Cs\n0.171015 0.790896 0.725651 Cs\n0.828985 0.709104 0.225651 Cs\n0.802241 0.985740 0.161893 Cs\n0.197759 0.514260 0.661893 Cs\n0.197759 0.014260 0.838107 Cs\n0.802241 0.485740 0.338107 Cs\n0.730118 0.336320 0.745486 Cs\n0.269882 0.163680 0.245486 Cs\n0.269882 0.663680 0.254514 Cs\n0.730118 0.836320 0.754514 Cs\n0.496707 0.215600 0.525089 Cs\n0.503293 0.284400 0.025089 Cs\n0.503293 0.784400 0.474911 Cs\n0.496707 0.715600 0.974911 Cs\n0.478365 0.400293 0.876068 Cs\n0.521635 0.099707 0.376068 Cs\n0.521635 0.599707 0.123932 Cs\n0.478365 0.900293 0.623932 Cs\n0.379771 0.156187 0.701510 Cs\n0.620229 0.343813 0.201510 Cs\n0.620229 0.843813 0.298490 Cs\n0.379771 0.656187 0.798490 Cs\n0.279639 0.454441 0.505792 Cs\n0.720361 0.045559 0.005792 Cs\n0.720361 0.545559 0.494208 Cs\n0.279639 0.954441 0.994208 Cs\n0.959726 0.217944 0.503790 Sn\n0.040274 0.282056 0.003790 Sn\n0.040274 0.782056 0.496210 Sn\n0.959726 0.717944 0.996210 Sn\n0.812029 0.795477 0.045762 Sn\n0.187971 0.704523 0.545762 Sn\n0.187971 0.204523 0.954238 Sn\n0.812029 0.295477 0.454238 Sn\n0.727953 0.129876 0.542680 Sn\n0.272047 0.370124 0.042680 Sn\n0.272047 0.870124 0.457320 Sn\n0.727953 0.629876 0.957320 Sn\n0.230151 0.434879 0.935035 Sn\n0.769849 0.065121 0.435035 Sn\n0.769849 0.565121 0.064965 Sn\n0.230151 0.934879 0.564965 Sn\n0.547958 0.140233 0.874211 Sn\n0.452042 0.359767 0.374211 Sn\n0.452042 0.859767 0.125789 Sn\n0.547958 0.640233 0.625789 Sn\n0.521887 0.009399 0.771646 Sn\n0.478113 0.490600 0.271646 Sn\n0.478113 0.990600 0.228354 Sn\n0.521887 0.509400 0.728354 Sn\n0.626062 0.969984 0.865056 Sn\n0.373938 0.530016 0.365056 Sn\n0.373938 0.030016 0.134944 Sn\n0.626062 0.469984 0.634944 Sn\n0.391825 0.899879 0.869670 Sn\n0.608175 0.600121 0.369670 Sn\n0.608175 0.100121 0.130330 Sn\n0.391825 0.399879 0.630330 Sn\n0.991318 0.008739 0.259207 Ge\n0.008682 0.491261 0.759207 Ge\n0.008682 0.991261 0.740793 Ge\n0.991318 0.508739 0.240793 Ge\n0.976923 0.362502 0.726703 O\n0.023077 0.137498 0.226703 O\n0.023077 0.637498 0.273297 O\n0.976923 0.862502 0.773297 O\n0.964394 0.069769 0.782257 O\n0.035606 0.430231 0.282257 O\n0.035606 0.930231 0.217743 O\n0.964394 0.569769 0.717743 O\n0.934960 0.462467 0.822237 O\n0.065040 0.037533 0.322237 O\n0.065040 0.537533 0.177763 O\n0.934960 0.962467 0.677763 O\n0.845042 0.426376 0.230671 O\n0.154958 0.073624 0.730671 O\n0.154958 0.573624 0.769329 O\n0.845042 0.926376 0.269329 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Cs",
"Sn",
"Ge",
"O"
],
"chemical_system": "Cs-Ge-O-Sn",
"density": 4.247161960190742,
"density_atomic": 0.023848621062163237,
"volume": 4193.114551124043,
"volume_molar": 25.251526049673206,
"formula_full": "Cs48 Sn32 Ge4 O16",
"formula_reduced": "Cs12Sn8GeO4",
"formula_anonymous": "AB4C8D12",
"energy": -355.55503791,
"energy_per_atom": -3.5555503791,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.56303791,
"band_gap": 1.3041,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.891000Z",
"spacegroup": 14
},
{
"id": "mp-1032986",
"created_at": "2022-09-04T14:47:30.100565Z",
"structure_string": "Mg6 Al1 B1 O8\n1.0\n8.665765 0.000000 0.000000\n-0.000000 4.208502 0.000000\n-0.000000 0.000000 4.208502\nMg Al B O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.242803 -0.000000 0.500000 Mg\n0.757197 0.000000 0.500000 Mg\n0.242803 0.500000 -0.000000 Mg\n0.757197 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 B\n0.221886 0.000000 -0.000000 O\n0.778114 -0.000000 0.000000 O\n0.267417 0.500000 0.500000 O\n0.732583 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Mg-O",
"density": 3.3713922618891723,
"density_atomic": 0.10424566383930575,
"volume": 153.48360220204393,
"volume_molar": 5.776874105078465,
"formula_full": "Mg6 Al1 B1 O8",
"formula_reduced": "Mg6AlBO8",
"formula_anonymous": "ABC6D8",
"energy": -99.88317322,
"energy_per_atom": -6.24269832625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.38717322,
"band_gap": 2.0543000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.013000Z",
"spacegroup": 123
},
{
"id": "mp-556406",
"created_at": "2022-09-04T14:47:23.385309Z",
"structure_string": "As8 S16 N8 F80\n1.0\n10.084601 0.000000 0.000000\n0.000000 12.314366 0.000000\n0.000000 0.000000 15.151333\nAs S N F\n8 16 8 80\ndirect\n0.234511 0.113052 0.917324 As\n0.265489 0.613052 0.917324 As\n0.765489 0.613052 0.582676 As\n0.265489 0.886948 0.417324 As\n0.234511 0.386948 0.417324 As\n0.734511 0.113052 0.582676 As\n0.765489 0.886948 0.082676 As\n0.734511 0.386948 0.082676 As\n0.985731 0.834745 0.834819 S\n0.014269 0.334745 0.665181 S\n0.640877 0.344133 0.402680 S\n0.014269 0.165255 0.165181 S\n0.859123 0.655867 0.902680 S\n0.359123 0.655867 0.597320 S\n0.359123 0.844133 0.097320 S\n0.485731 0.834745 0.665181 S\n0.985731 0.665255 0.334819 S\n0.140877 0.344133 0.097320 S\n0.640877 0.155867 0.902680 S\n0.859123 0.844133 0.402680 S\n0.485731 0.665255 0.165181 S\n0.140877 0.155867 0.597320 S\n0.514269 0.165255 0.334819 S\n0.514269 0.334745 0.834819 S\n0.897795 0.730836 0.822780 N\n0.397795 0.730836 0.677220 N\n0.102205 0.230836 0.677220 N\n0.102205 0.269164 0.177220 N\n0.602205 0.269164 0.322780 N\n0.602205 0.230836 0.822780 N\n0.897795 0.769164 0.322780 N\n0.397795 0.769164 0.177220 N\n0.203585 0.649996 0.610840 F\n0.303095 0.100188 0.810982 F\n0.303095 0.399812 0.310982 F\n0.303352 0.513212 0.449251 F\n0.803352 0.986788 0.550749 F\n0.328505 0.871042 0.527902 F\n0.888597 0.958891 0.359985 F\n0.919714 0.177499 0.248219 F\n0.296415 0.350004 0.110840 F\n0.893179 0.922765 0.790398 F\n0.580286 0.677499 0.248219 F\n0.884457 0.179388 0.546562 F\n0.167653 0.258778 0.391155 F\n0.913381 0.952128 0.115410 F\n0.884457 0.320612 0.046562 F\n0.196905 0.899812 0.310982 F\n0.106821 0.422765 0.709602 F\n0.303352 0.986788 0.949251 F\n0.419714 0.177499 0.251781 F\n0.606821 0.077235 0.290398 F\n0.671495 0.371042 0.972098 F\n0.196648 0.486788 0.949251 F\n0.080286 0.677499 0.251781 F\n0.615543 0.820612 0.046562 F\n0.803095 0.100188 0.689018 F\n0.893179 0.577235 0.290398 F\n0.106821 0.077235 0.209602 F\n0.586619 0.047872 0.615410 F\n0.203585 0.850004 0.110840 F\n0.328505 0.628958 0.027902 F\n0.196648 0.013212 0.449251 F\n0.332347 0.741222 0.891155 F\n0.696905 0.899812 0.189018 F\n0.667653 0.258778 0.108845 F\n0.393179 0.922765 0.709602 F\n0.111403 0.041109 0.640015 F\n0.384457 0.179388 0.953438 F\n0.696648 0.013212 0.050749 F\n0.196905 0.600188 0.810982 F\n0.413381 0.547872 0.884590 F\n0.393179 0.577235 0.209602 F\n0.086619 0.047872 0.884590 F\n0.919714 0.322501 0.748219 F\n0.796415 0.350004 0.389160 F\n0.296415 0.149996 0.610840 F\n0.388597 0.541109 0.640015 F\n0.667653 0.241222 0.608845 F\n0.171495 0.371042 0.527902 F\n0.913381 0.547872 0.615410 F\n0.332347 0.758778 0.391155 F\n0.606821 0.422765 0.790398 F\n0.419714 0.322501 0.751781 F\n0.696648 0.486788 0.550749 F\n0.413381 0.952128 0.384590 F\n0.611403 0.041109 0.859985 F\n0.703585 0.850004 0.389160 F\n0.611403 0.458891 0.359985 F\n0.803352 0.513212 0.050749 F\n0.384457 0.320612 0.453438 F\n0.832347 0.758778 0.108845 F\n0.586619 0.452128 0.115410 F\n0.580286 0.822501 0.748219 F\n0.671495 0.128958 0.472098 F\n0.803095 0.399812 0.189018 F\n0.388597 0.958891 0.140015 F\n0.828505 0.871042 0.972098 F\n0.696905 0.600188 0.689018 F\n0.111403 0.458891 0.140015 F\n0.703585 0.649996 0.889160 F\n0.086619 0.452128 0.384590 F\n0.080286 0.822501 0.751781 F\n0.832347 0.741222 0.608845 F\n0.167653 0.241222 0.891155 F\n0.615543 0.679388 0.546562 F\n0.171495 0.128958 0.027902 F\n0.115543 0.820612 0.453438 F\n0.828505 0.628958 0.472098 F\n0.796415 0.149996 0.889160 F\n0.115543 0.679388 0.953438 F\n0.888597 0.541109 0.859985 F\n",
"nsites": 112,
"nelements": 4,
"elements": [
"As",
"S",
"N",
"F"
],
"chemical_system": "As-F-N-S",
"density": 2.4219500382010395,
"density_atomic": 0.05952458855219122,
"volume": 1881.5753745495995,
"volume_molar": 10.117064067935187,
"formula_full": "As8 S16 N8 F80",
"formula_reduced": "AsS2NF10",
"formula_anonymous": "ABC2D10",
"energy": -539.82539192,
"energy_per_atom": -4.819869570714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.97739192,
"band_gap": 4.3942,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.382000Z",
"spacegroup": 61
},
{
"id": "mp-30068",
"created_at": "2022-09-04T14:47:26.235117Z",
"structure_string": "C1 I1 N1\n1.0\n2.898907 -3.703680 0.000000\n2.898907 3.703680 0.000000\n-1.832961 0.000000 4.331416\nC I N\n1 1 1\ndirect\n0.658302 0.658302 0.658302 C\n0.002741 0.002741 0.002741 I\n0.458957 0.458957 0.458957 N\n",
"nsites": 3,
"nelements": 3,
"elements": [
"C",
"I",
"N"
],
"chemical_system": "C-I-N",
"density": 2.7301786501659238,
"density_atomic": 0.03225474578017094,
"volume": 93.00956890022341,
"volume_molar": 18.67055719813546,
"formula_full": "C1 I1 N1",
"formula_reduced": "CIN",
"formula_anonymous": "ABC",
"energy": -18.18797817,
"energy_per_atom": -6.06265939,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.44797817,
"band_gap": 4.3987,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.358000Z",
"spacegroup": 160
},
{
"id": "mp-616555",
"created_at": "2022-09-04T14:47:26.555031Z",
"structure_string": "Mn2 C8 N2 O10\n1.0\n3.362940 5.868848 0.000000\n-3.362940 5.868848 0.000000\n0.000000 2.956327 9.086165\nMn C N O\n2 8 2 10\ndirect\n0.149991 0.850009 0.750000 Mn\n0.850009 0.149991 0.250000 Mn\n0.030296 0.705404 0.681831 C\n0.782755 0.381282 0.089749 C\n0.618718 0.217245 0.410251 C\n0.217245 0.618718 0.910251 C\n0.294596 0.969704 0.818169 C\n0.705404 0.030296 0.181831 C\n0.969704 0.294596 0.318169 C\n0.381282 0.782755 0.589749 C\n0.101594 0.898406 0.250000 N\n0.898406 0.101594 0.750000 N\n0.276800 0.723200 0.250000 O\n0.519699 0.749756 0.483726 O\n0.626167 0.946657 0.137600 O\n0.373833 0.053343 0.862400 O\n0.250244 0.480301 0.016274 O\n0.946657 0.626167 0.637600 O\n0.053343 0.373833 0.362400 O\n0.749756 0.519699 0.983726 O\n0.723200 0.276800 0.750000 O\n0.480301 0.250244 0.516274 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Mn",
"C",
"N",
"O"
],
"chemical_system": "C-Mn-N-O",
"density": 1.8240160330023483,
"density_atomic": 0.061339479365430646,
"volume": 358.6597119439953,
"volume_molar": 9.817723955762697,
"formula_full": "Mn2 C8 N2 O10",
"formula_reduced": "MnC4NO5",
"formula_anonymous": "ABC4D5",
"energy": -173.60532666,
"energy_per_atom": -7.891151211818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.67732666,
"band_gap": 2.3941,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.492000Z",
"spacegroup": 15
},
{
"id": "mp-554041",
"created_at": "2022-09-04T14:47:26.556122Z",
"structure_string": "Na4 Al4 B4 O14\n1.0\n2.436285 -4.219770 0.000000\n2.436285 4.219770 0.000000\n0.000000 0.000000 15.594509\nNa Al B O\n4 4 4 14\ndirect\n0.000000 0.000000 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.750000 Na\n0.333333 0.666667 0.638803 Al\n0.666667 0.333333 0.138803 Al\n0.333333 0.666667 0.861197 Al\n0.666667 0.333333 0.361197 Al\n0.666667 0.333333 0.895881 B\n0.333333 0.666667 0.395881 B\n0.333333 0.666667 0.104119 B\n0.666667 0.333333 0.604119 B\n0.960701 0.605585 0.895930 O\n0.394415 0.039299 0.604070 O\n0.960701 0.355116 0.604070 O\n0.355116 0.394415 0.395930 O\n0.039299 0.644884 0.395930 O\n0.644884 0.039299 0.895930 O\n0.605585 0.644884 0.104070 O\n0.039299 0.394415 0.104070 O\n0.355116 0.960701 0.104070 O\n0.644884 0.605585 0.604070 O\n0.394415 0.355116 0.895930 O\n0.605585 0.960701 0.395930 O\n0.666667 0.333333 0.250000 O\n0.333333 0.666667 0.750000 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Na",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Na-O",
"density": 2.419133080271955,
"density_atomic": 0.08108766140640469,
"volume": 320.6406443230634,
"volume_molar": 7.42670420573301,
"formula_full": "Na4 Al4 B4 O14",
"formula_reduced": "Na2Al2B2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -192.95044166,
"energy_per_atom": -7.421170833076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.33244166,
"band_gap": 4.3384,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.107000Z",
"spacegroup": 163
},
{
"id": "mp-561664",
"created_at": "2022-09-04T14:47:26.896606Z",
"structure_string": "Te4 F16\n1.0\n5.575533 0.000000 0.000000\n0.000000 6.222147 0.000000\n0.000000 0.000000 9.833743\nTe F\n4 16\ndirect\n0.154301 0.995705 0.624709 Te\n0.345699 0.004295 0.124709 Te\n0.654301 0.504295 0.375291 Te\n0.845699 0.495705 0.875291 Te\n0.700746 0.237692 0.945848 F\n0.085200 0.843306 0.043851 F\n0.585200 0.656694 0.956149 F\n0.437701 0.713931 0.250016 F\n0.140568 0.035460 0.275297 F\n0.359432 0.964540 0.775297 F\n0.640568 0.464540 0.724703 F\n0.414800 0.156694 0.543851 F\n0.062299 0.286069 0.750016 F\n0.859432 0.535460 0.224703 F\n0.914800 0.343306 0.456149 F\n0.299254 0.737692 0.554152 F\n0.562299 0.213931 0.249984 F\n0.799254 0.762308 0.445848 F\n0.937701 0.786069 0.749984 F\n0.200746 0.262308 0.054152 F\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Te",
"F"
],
"chemical_system": "F-Te",
"density": 3.963945967336222,
"density_atomic": 0.05862521977060411,
"volume": 341.1501070402539,
"volume_molar": 10.27226982442738,
"formula_full": "Te4 F16",
"formula_reduced": "TeF4",
"formula_anonymous": "AB4",
"energy": -92.54113005,
"energy_per_atom": -4.6270565025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.14913005,
"band_gap": 4.0186,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.905000Z",
"spacegroup": 19
},
{
"id": "mp-1031114",
"created_at": "2022-09-04T14:47:23.809591Z",
"structure_string": "Li1 Mg6 Ga1 O8\n1.0\n8.514525 0.000000 -0.000000\n0.000000 4.209969 0.000000\n-0.000000 0.000000 4.209969\nLi Mg Ga O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245785 0.000000 0.500000 Mg\n0.754215 0.000000 0.500000 Mg\n0.245785 0.500000 -0.000000 Mg\n0.754215 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Ga\n0.257022 0.000000 -0.000000 O\n0.742978 -0.000000 0.000000 O\n0.237729 0.500000 0.500000 O\n0.762271 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Li-Mg-O",
"density": 3.856608168283012,
"density_atomic": 0.10602340844096603,
"volume": 150.91007009936698,
"volume_molar": 5.680010526499094,
"formula_full": "Li1 Mg6 Ga1 O8",
"formula_reduced": "LiMg6GaO8",
"formula_anonymous": "ABC6D8",
"energy": -99.42994772,
"energy_per_atom": -6.2143717325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.93394772,
"band_gap": 3.7049,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.935000Z",
"spacegroup": 123
},
{
"id": "mp-1521259",
"created_at": "2022-09-04T14:47:21.887181Z",
"structure_string": "Sr4 Ca4 Y4 Bi4 O24\n1.0\n8.476323 0.000000 0.000000\n0.000000 8.466216 0.000000\n0.000000 0.000000 8.478243\nSr Ca Y Bi O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.252256 0.250331 0.249926 Y\n0.747744 0.749669 0.249926 Y\n0.747744 0.250331 0.750074 Y\n0.252256 0.749669 0.750074 Y\n0.747435 0.749701 0.750190 Bi\n0.252565 0.250299 0.750190 Bi\n0.252565 0.749701 0.249810 Bi\n0.747435 0.250299 0.249810 Bi\n0.992747 0.205558 0.286423 O\n0.007253 0.794442 0.286423 O\n0.007253 0.205558 0.713577 O\n0.992747 0.794442 0.713577 O\n0.286499 0.993517 0.203271 O\n0.286499 0.006483 0.796729 O\n0.713501 0.006483 0.203271 O\n0.713501 0.993517 0.796729 O\n0.202610 0.283962 0.993474 O\n0.797390 0.283962 0.006526 O\n0.202610 0.716038 0.006526 O\n0.797390 0.716038 0.993474 O\n0.506780 0.305930 0.204117 O\n0.493220 0.694070 0.204117 O\n0.493220 0.305930 0.795883 O\n0.506780 0.694070 0.795883 O\n0.215157 0.506844 0.299886 O\n0.215157 0.493156 0.700114 O\n0.784843 0.493156 0.299886 O\n0.784843 0.506844 0.700114 O\n0.307622 0.206523 0.507579 O\n0.692378 0.206523 0.492421 O\n0.307622 0.793477 0.492421 O\n0.692378 0.793477 0.507579 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Y",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Sr-Y",
"density": 5.6941362906662025,
"density_atomic": 0.06574417640084297,
"volume": 608.4189077998263,
"volume_molar": 9.15996075954004,
"formula_full": "Sr4 Ca4 Y4 Bi4 O24",
"formula_reduced": "SrCaYBiO6",
"formula_anonymous": "ABCDE6",
"energy": -285.94353751,
"energy_per_atom": -7.14858843775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.45553751,
"band_gap": 2.0519,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.126000Z",
"spacegroup": 16
},
{
"id": "mp-1328951",
"created_at": "2022-09-04T14:47:20.487062Z",
"structure_string": "Ta8 Mn4 Zn4 O32\n1.0\n5.088655 0.086953 0.257505\n-0.009060 5.495053 -1.687771\n1.084010 5.764546 18.772365\nTa Mn Zn O\n8 4 4 32\ndirect\n0.716569 0.173980 0.117692 Ta\n0.716636 0.673889 0.617694 Ta\n0.787923 0.674518 0.382609 Ta\n0.787876 0.174552 0.882605 Ta\n0.278718 0.324516 0.381560 Ta\n0.278677 0.824521 0.881564 Ta\n0.225734 0.824056 0.118717 Ta\n0.225772 0.324040 0.618724 Ta\n0.752372 0.144937 0.500146 Mn\n0.252288 0.854879 0.500148 Mn\n0.752289 0.644902 0.000146 Mn\n0.252221 0.354879 0.000147 Mn\n0.857011 0.158562 0.272675 Zn\n0.856981 0.658598 0.772685 Zn\n0.647332 0.658366 0.227734 Zn\n0.647330 0.158306 0.727738 Zn\n0.068714 0.132273 0.059191 O\n0.068685 0.632212 0.559200 O\n0.436039 0.632421 0.440958 O\n0.435860 0.132463 0.940932 O\n0.927792 0.370273 0.441698 O\n0.927717 0.870287 0.941716 O\n0.577270 0.870160 0.058771 O\n0.577200 0.370276 0.558712 O\n0.558384 0.390711 0.052828 O\n0.558505 0.890666 0.552872 O\n0.946698 0.890840 0.447368 O\n0.946592 0.390837 0.947381 O\n0.449132 0.107165 0.447605 O\n0.449113 0.607189 0.947584 O\n0.055022 0.606820 0.052651 O\n0.055101 0.106807 0.552619 O\n0.378088 0.094950 0.161572 O\n0.378083 0.594802 0.661571 O\n0.125448 0.594254 0.338414 O\n0.125392 0.094282 0.838405 O\n0.331596 0.626346 0.181973 O\n0.331593 0.126340 0.681965 O\n0.172182 0.126919 0.318436 O\n0.172130 0.626895 0.818422 O\n0.694183 0.858211 0.308991 O\n0.694158 0.358272 0.808985 O\n0.810013 0.357308 0.191467 O\n0.810100 0.857250 0.691455 O\n0.874202 0.897137 0.166421 O\n0.874195 0.396964 0.666449 O\n0.630322 0.397851 0.333944 O\n0.630328 0.897837 0.833933 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ta",
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Ta-Zn",
"density": 7.0770511277695425,
"density_atomic": 0.08380795241726674,
"volume": 572.7380113168197,
"volume_molar": 7.1856435890674195,
"formula_full": "Ta8 Mn4 Zn4 O32",
"formula_reduced": "Ta2MnZnO8",
"formula_anonymous": "ABC2D8",
"energy": -420.97926915,
"energy_per_atom": -8.770401440625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.32326915,
"band_gap": 1.1994000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.911000Z",
"spacegroup": 5
}
]
}