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=nsites&page=11454",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=11452",
"results": [
{
"id": "mp-1245209",
"created_at": "2022-09-04T14:46:39.824361Z",
"structure_string": "Zn40 O40\n1.0\n10.086013 0.029464 0.276449\n0.025364 10.780636 0.139308\n0.276662 0.130688 9.987952\nZn O\n40 40\ndirect\n0.527587 0.583873 0.820147 Zn\n0.687174 0.483346 0.093106 Zn\n0.598617 0.349565 0.600929 Zn\n0.231861 0.081945 0.433084 Zn\n0.498738 0.136692 0.148250 Zn\n0.447806 0.878405 0.557330 Zn\n0.459035 0.405710 0.322284 Zn\n0.151882 0.560565 0.200688 Zn\n0.083682 0.518341 0.536747 Zn\n0.764064 0.190256 0.782043 Zn\n0.599554 0.691735 0.336945 Zn\n0.354381 0.577491 0.569113 Zn\n0.168118 0.307845 0.302679 Zn\n0.389031 0.812994 0.085314 Zn\n0.000775 0.637097 0.967508 Zn\n0.285488 0.768656 0.377198 Zn\n0.381551 0.119134 0.769630 Zn\n0.186802 0.411594 0.855193 Zn\n0.403638 0.546727 0.091226 Zn\n0.991413 0.094078 0.197108 Zn\n0.036006 0.177816 0.809297 Zn\n0.724487 0.970208 0.120310 Zn\n0.954925 0.334868 0.029103 Zn\n0.026953 0.746845 0.637792 Zn\n0.251578 0.806668 0.844213 Zn\n0.704411 0.743117 0.975366 Zn\n0.076341 0.854410 0.082369 Zn\n0.825911 0.492805 0.802382 Zn\n0.524578 0.888062 0.845225 Zn\n0.924780 0.212409 0.518747 Zn\n0.869936 0.454555 0.331287 Zn\n0.761234 0.845854 0.634891 Zn\n0.270758 0.304812 0.597160 Zn\n0.548190 0.272891 0.933266 Zn\n0.730245 0.237428 0.279943 Zn\n0.779587 0.966167 0.406145 Zn\n0.883784 0.760698 0.296922 Zn\n0.766072 0.557902 0.551202 Zn\n0.524509 0.106408 0.472747 Zn\n0.225912 0.112072 0.042516 Zn\n0.804650 0.596715 0.972507 O\n0.377138 0.924663 0.743532 O\n0.242434 0.918152 0.016737 O\n0.873705 0.326176 0.852164 O\n0.774538 0.342703 0.484318 O\n0.342003 0.937732 0.403415 O\n0.041753 0.169628 0.012628 O\n0.364632 0.143315 0.572317 O\n0.681711 0.141095 0.065779 O\n0.669734 0.780791 0.785293 O\n0.928359 0.577009 0.650855 O\n0.438087 0.410728 0.515321 O\n0.628171 0.971548 0.547780 O\n0.220240 0.473565 0.672722 O\n0.303726 0.415487 0.208310 O\n0.122063 0.233137 0.489853 O\n0.699921 0.848631 0.280907 O\n0.179539 0.685436 0.519542 O\n0.470375 0.707032 0.493581 O\n0.650613 0.503392 0.702101 O\n0.179255 0.132964 0.241949 O\n0.535156 0.217540 0.313082 O\n0.392719 0.675705 0.916589 O\n0.916539 0.936577 0.142341 O\n0.302866 0.690509 0.203208 O\n0.016989 0.694572 0.161853 O\n0.220363 0.238835 0.797300 O\n0.091897 0.476247 0.007461 O\n0.538552 0.445654 0.970957 O\n0.781130 0.613525 0.370999 O\n0.574628 0.867188 0.033236 O\n0.817647 0.371207 0.170710 O\n0.069131 0.759972 0.830901 O\n0.579639 0.215584 0.747417 O\n0.554509 0.550392 0.223561 O\n0.863114 0.122972 0.352517 O\n0.904711 0.838147 0.505353 O\n0.910995 0.111414 0.690558 O\n0.059740 0.462219 0.353031 O\n0.410003 0.140763 0.982048 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Zn",
"O"
],
"chemical_system": "O-Zn",
"density": 4.983603301179609,
"density_atomic": 0.07373185219725673,
"volume": 1085.012753863472,
"volume_molar": 8.167624412701327,
"formula_full": "Zn40 O40",
"formula_reduced": "ZnO",
"formula_anonymous": "AB",
"energy": -371.99244049,
"energy_per_atom": -4.649905506125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.51244049,
"band_gap": 1.2421,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.322000Z",
"spacegroup": 1
},
{
"id": "mp-1177602",
"created_at": "2022-09-04T14:46:54.802444Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.656112 0.000000 0.000000\n-4.189977 -7.603342 0.000000\n-3.995332 2.060314 -14.449974\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.752993 0.697960 0.317509 Li\n0.715724 0.815403 0.549251 Li\n0.715561 0.314302 0.054159 Li\n0.256696 0.827573 0.189346 Li\n0.677753 0.786721 0.830022 Li\n0.680240 0.287718 0.331201 Li\n0.222048 0.729414 0.636249 Li\n0.225326 0.235237 0.134395 Li\n0.743177 0.183619 0.813756 Li\n0.244222 0.320819 0.688089 Li\n0.181294 0.637311 0.978141 Li\n0.179682 0.142784 0.479037 Li\n0.863089 0.718077 0.073927 Mn\n0.348272 0.965889 0.818044 Mn\n0.854435 0.218001 0.571668 Mn\n0.137457 0.276857 0.923633 Mn\n0.636983 0.526664 0.680523 V\n0.357284 0.468582 0.319673 V\n0.138562 0.784922 0.424251 V\n0.646037 0.028466 0.181034 V\n0.943053 0.988492 0.732078 P\n0.955133 0.489253 0.235168 P\n0.257379 0.977747 0.022943 P\n0.538008 0.897938 0.374596 P\n0.460825 0.599787 0.123797 P\n0.748233 0.519789 0.476769 P\n0.250964 0.479087 0.524071 P\n0.530524 0.392388 0.875607 P\n0.452074 0.096563 0.624496 P\n0.763912 0.023422 0.978635 P\n0.041237 0.516905 0.765973 P\n0.046157 0.015934 0.264919 P\n0.844935 0.976866 0.241159 O\n0.916502 0.541126 0.135333 O\n0.939724 0.601627 0.308065 O\n0.677174 0.983867 0.470193 O\n0.910012 0.700716 0.468342 O\n0.657093 0.650441 0.123722 O\n0.451133 0.767994 0.148875 O\n0.548687 0.730366 0.348869 O\n0.786045 0.793741 0.724559 O\n0.796404 0.295888 0.227616 O\n0.102265 0.793949 0.038080 O\n0.337829 0.843146 0.369657 O\n0.067931 0.903414 0.196234 O\n0.294367 0.991304 0.534395 O\n0.814863 0.874466 0.994255 O\n0.686590 0.563601 0.555088 O\n0.306280 0.500628 0.032849 O\n0.417530 0.972251 0.701409 O\n0.617688 0.957808 0.882391 O\n0.802896 0.373132 0.491436 O\n0.702046 0.069605 0.056373 O\n0.088497 0.972932 0.366145 O\n0.422065 0.474015 0.199466 O\n0.595676 0.446365 0.380771 O\n0.841527 0.482748 0.739564 O\n0.148153 0.512280 0.258722 O\n0.410786 0.555094 0.616478 O\n0.420933 0.056104 0.113680 O\n0.905202 0.041398 0.632088 O\n0.580561 0.524447 0.803715 O\n0.304562 0.924705 0.940598 O\n0.189359 0.619494 0.508780 O\n0.583277 0.029130 0.301898 O\n0.304923 0.432080 0.443130 O\n0.198596 0.119996 0.008248 O\n0.924281 0.099383 0.803655 O\n0.669169 0.474108 0.971579 O\n0.933857 0.207786 0.976162 O\n0.646534 0.148381 0.622252 O\n0.185648 0.713331 0.763712 O\n0.185482 0.211049 0.261997 O\n0.438843 0.263122 0.647165 O\n0.536182 0.221434 0.848608 O\n0.094815 0.293743 0.536637 O\n0.329612 0.343755 0.867512 O\n0.062060 0.408348 0.694213 O\n0.078912 0.468312 0.865313 O\n0.135991 0.013900 0.755048 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.874799391126918,
"density_atomic": 0.08411927649304048,
"volume": 951.0305287352147,
"volume_molar": 7.159049638875861,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.92929787,
"energy_per_atom": -7.599116223375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.48129787,
"band_gap": 0.5108000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0031522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.976000Z",
"spacegroup": 1
},
{
"id": "mp-1217722",
"created_at": "2022-09-04T14:46:54.756914Z",
"structure_string": "Tb4 Gd8 Ga20 O48\n1.0\n-6.243173 6.243173 6.244786\n6.243173 -6.243173 6.244786\n6.243173 6.243173 -6.244786\nTb Gd Ga O\n4 8 20 48\ndirect\n0.375000 0.999884 0.124884 Tb\n0.875000 0.250116 0.875116 Tb\n0.749884 0.125000 0.124884 Tb\n0.000116 0.625000 0.875116 Tb\n0.000000 0.000000 0.000000 Gd\n0.750000 0.250000 0.500000 Gd\n0.875000 0.749930 0.374930 Gd\n0.375000 0.500070 0.625070 Gd\n0.499930 0.625000 0.374930 Gd\n0.250070 0.125000 0.625070 Gd\n0.250000 0.750000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.375000 0.750450 0.875450 Ga\n0.875000 0.499550 0.124550 Ga\n0.999756 0.125000 0.374756 Ga\n0.750244 0.625000 0.625244 Ga\n0.249802 0.249802 0.000000 Ga\n0.500198 0.000198 0.500000 Ga\n0.875000 0.000244 0.625244 Ga\n0.375000 0.249756 0.374756 Ga\n0.249550 0.625000 0.124550 Ga\n0.500450 0.125000 0.875450 Ga\n0.999802 0.499802 0.500000 Ga\n0.750198 0.750198 0.000000 Ga\n0.624859 0.374463 0.249738 Ga\n0.125141 0.874879 0.249604 Ga\n0.625275 0.875537 0.750396 Ga\n0.124725 0.375121 0.750262 Ga\n0.624879 0.875275 0.249738 Ga\n0.124463 0.374725 0.249604 Ga\n0.125121 0.874859 0.750396 Ga\n0.625537 0.375141 0.750262 Ga\n0.529222 0.251768 0.331520 O\n0.220778 0.052298 0.222546 O\n0.829752 0.998232 0.777454 O\n0.920248 0.197702 0.668480 O\n0.653457 0.080792 0.873392 O\n0.542599 0.169208 0.072664 O\n0.207401 0.780065 0.126608 O\n0.096543 0.469935 0.927336 O\n0.947111 0.791000 0.044318 O\n0.746681 0.902793 0.955682 O\n0.802889 0.347207 0.343889 O\n0.003319 0.459000 0.656111 O\n0.719903 0.496552 0.166977 O\n0.030097 0.697074 0.276649 O\n0.420425 0.753448 0.723351 O\n0.329575 0.552926 0.833023 O\n0.598407 0.670589 0.628521 O\n0.707932 0.579411 0.427818 O\n0.042068 0.969886 0.371479 O\n0.151593 0.280114 0.572182 O\n0.302834 0.957943 0.454529 O\n0.503414 0.848306 0.545471 O\n0.447166 0.401694 0.155108 O\n0.246586 0.292057 0.844892 O\n0.447074 0.670425 0.166977 O\n0.246552 0.579575 0.276649 O\n0.302926 0.969903 0.723351 O\n0.503448 0.280097 0.833023 O\n0.030114 0.957932 0.628521 O\n0.719886 0.848407 0.427818 O\n0.329411 0.401593 0.371479 O\n0.420589 0.292068 0.572182 O\n0.151694 0.496586 0.454529 O\n0.042057 0.697166 0.545471 O\n0.707943 0.753414 0.155108 O\n0.598306 0.552834 0.844892 O\n0.802298 0.079752 0.331520 O\n0.001768 0.170248 0.222546 O\n0.947702 0.779222 0.777454 O\n0.748232 0.470778 0.668480 O\n0.219935 0.792599 0.873392 O\n0.530065 0.903457 0.072664 O\n0.919208 0.346543 0.126608 O\n0.830792 0.457401 0.927336 O\n0.097207 0.253319 0.044318 O\n0.209000 0.052889 0.955682 O\n0.541000 0.996681 0.343889 O\n0.652793 0.197111 0.656111 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Tb",
"Gd",
"Ga",
"O"
],
"chemical_system": "Ga-Gd-O-Tb",
"density": 6.9178788318538516,
"density_atomic": 0.08216780703953362,
"volume": 973.6173190250701,
"volume_molar": 7.329075676928498,
"formula_full": "Tb4 Gd8 Ga20 O48",
"formula_reduced": "TbGd2Ga5O12",
"formula_anonymous": "AB2C5D12",
"energy": -665.08239882,
"energy_per_atom": -8.31352998525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.10639882,
"band_gap": 3.4534,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 56.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.231000Z",
"spacegroup": 98
},
{
"id": "mp-772918",
"created_at": "2022-09-04T14:46:53.702808Z",
"structure_string": "Sr24 Te8 O48\n1.0\n-6.878177 6.878177 6.878177\n6.878177 -6.878177 6.878177\n6.878177 6.878177 -6.878177\nSr Te O\n24 8 48\ndirect\n0.846119 0.152121 0.248726 Sr\n0.693998 0.346119 0.097393 Sr\n0.347879 0.193998 0.096605 Sr\n0.597393 0.251274 0.403395 Sr\n0.847879 0.751274 0.153881 Sr\n0.902607 0.306002 0.653881 Sr\n0.748726 0.596605 0.402607 Sr\n0.193998 0.096605 0.347879 Sr\n0.751274 0.153881 0.847879 Sr\n0.403395 0.597393 0.251274 Sr\n0.096605 0.347879 0.193998 Sr\n0.346119 0.097393 0.693998 Sr\n0.903395 0.652121 0.806002 Sr\n0.653881 0.902607 0.306002 Sr\n0.596605 0.402607 0.748726 Sr\n0.806002 0.903395 0.652121 Sr\n0.248726 0.846119 0.152121 Sr\n0.251274 0.403395 0.597393 Sr\n0.097393 0.693998 0.346119 Sr\n0.402607 0.748726 0.596605 Sr\n0.152121 0.248726 0.846119 Sr\n0.652121 0.806002 0.903395 Sr\n0.306002 0.653881 0.902607 Sr\n0.153881 0.847879 0.751274 Sr\n0.500000 0.000000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 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\n0.000000 0.500000 0.500000 Te\n0.009635 0.113860 0.170382 O\n0.666386 0.109741 0.001261 O\n0.891519 0.390259 0.056644 O\n0.556644 0.166386 0.165125 O\n0.943356 0.108481 0.609741 O\n0.895775 0.509635 0.339253 O\n0.886140 0.829618 0.990365 O\n0.839253 0.329618 0.443478 O\n0.660747 0.104225 0.490365 O\n0.386140 0.395775 0.056522 O\n0.395775 0.056522 0.386140 O\n0.670382 0.556522 0.160747 O\n0.829618 0.990365 0.886140 O\n0.501261 0.391519 0.334875 O\n0.998739 0.333614 0.890259 O\n0.556522 0.160747 0.670382 O\n0.490365 0.660747 0.104225 O\n0.943478 0.613860 0.604225 O\n0.609741 0.943356 0.108481 O\n0.890259 0.998739 0.333614 O\n0.665125 0.498739 0.608481 O\n0.834875 0.443356 0.833614 O\n0.833614 0.834875 0.443356 O\n0.391519 0.334875 0.501261 O\n0.608481 0.665125 0.498739 O\n0.166386 0.165125 0.556644 O\n0.334875 0.501261 0.391519 O\n0.109741 0.001261 0.666386 O\n0.165125 0.556644 0.166386 O\n0.390259 0.056644 0.891519 O\n0.443478 0.839253 0.329618 O\n0.056522 0.386140 0.395775 O\n0.509635 0.339253 0.895775 O\n0.001261 0.666386 0.109741 O\n0.498739 0.608481 0.665125 O\n0.604225 0.943478 0.613860 O\n0.170382 0.009635 0.113860 O\n0.329618 0.443478 0.839253 O\n0.613860 0.604225 0.943478 O\n0.339253 0.895775 0.509635 O\n0.160747 0.670382 0.556522 O\n0.113860 0.170382 0.009635 O\n0.104225 0.490365 0.660747 O\n0.056644 0.891519 0.390259 O\n0.443356 0.833614 0.834875 O\n0.108481 0.609741 0.943356 O\n0.333614 0.890259 0.998739 O\n0.990365 0.886140 0.829618 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Sr",
"Te",
"O"
],
"chemical_system": "O-Sr-Te",
"density": 4.964813874554823,
"density_atomic": 0.06146246202147306,
"volume": 1301.6074750154087,
"volume_molar": 9.798079286013717,
"formula_full": "Sr24 Te8 O48",
"formula_reduced": "Sr3TeO6",
"formula_anonymous": "AB3C6",
"energy": -518.88280573,
"energy_per_atom": -6.4860350716249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -485.90680573,
"band_gap": 2.5149000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0324939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.103000Z",
"spacegroup": 206
},
{
"id": "mp-1210498",
"created_at": "2022-09-04T14:46:42.737701Z",
"structure_string": "Nd12 Ho8 Ga12 O48\n1.0\n-6.538073 6.538073 6.538073\n6.538073 -6.538073 6.538073\n6.538073 6.538073 -6.538073\nNd Ho Ga O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Nd\n0.750000 0.625000 0.875000 Nd\n0.750000 0.125000 0.375000 Nd\n0.125000 0.250000 0.375000 Nd\n0.375000 0.750000 0.125000 Nd\n0.250000 0.875000 0.625000 Nd\n0.875000 0.750000 0.625000 Nd\n0.625000 0.250000 0.875000 Nd\n0.375000 0.125000 0.250000 Nd\n0.625000 0.875000 0.750000 Nd\n0.125000 0.375000 0.750000 Nd\n0.875000 0.625000 0.250000 Nd\n0.000000 0.000000 0.000000 Ho\n0.500000 0.000000 0.500000 Ho\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.500000 Ho\n0.000000 0.500000 0.000000 Ho\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\n0.471748 0.371822 0.283251 O\n0.528252 0.628178 0.716749 O\n0.588571 0.188496 0.216749 O\n0.911429 0.128178 0.599925 O\n0.283251 0.471748 0.371822 O\n0.311504 0.911429 0.283251 O\n0.411429 0.811504 0.783251 O\n0.088571 0.871822 0.400075 O\n0.716749 0.528252 0.628178 O\n0.688496 0.088571 0.716749 O\n0.028252 0.311504 0.900075 O\n0.216749 0.588571 0.188496 O\n0.128178 0.028252 0.216749 O\n0.971748 0.688496 0.099925 O\n0.783251 0.411429 0.811504 O\n0.871822 0.971748 0.783251 O\n0.599925 0.911429 0.128178 O\n0.188496 0.471748 0.599925 O\n0.400075 0.088571 0.871822 O\n0.811504 0.528252 0.400075 O\n0.900075 0.028252 0.311504 O\n0.371822 0.588571 0.900075 O\n0.099925 0.971748 0.688496 O\n0.628178 0.411429 0.099925 O\n0.371822 0.283251 0.471748 O\n0.588571 0.900075 0.371822 O\n0.628178 0.716749 0.528252 O\n0.411429 0.099925 0.628178 O\n0.128178 0.599925 0.911429 O\n0.028252 0.216749 0.128178 O\n0.871822 0.400075 0.088571 O\n0.971748 0.783251 0.871822 O\n0.311504 0.900075 0.028252 O\n0.911429 0.283251 0.311504 O\n0.688496 0.099925 0.971748 O\n0.088571 0.716749 0.688496 O\n0.188496 0.216749 0.588571 O\n0.471748 0.599925 0.188496 O\n0.811504 0.783251 0.411429 O\n0.528252 0.400075 0.811504 O\n0.283251 0.311504 0.911429 O\n0.716749 0.688496 0.088571 O\n0.216749 0.128178 0.028252 O\n0.783251 0.871822 0.971748 O\n0.900075 0.371822 0.588571 O\n0.099925 0.628178 0.411429 O\n0.599925 0.188496 0.471748 O\n0.400075 0.811504 0.528252 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Nd",
"Ho",
"Ga",
"O"
],
"chemical_system": "Ga-Ho-Nd-O",
"density": 6.914470264535997,
"density_atomic": 0.07156170835040619,
"volume": 1117.9162969150375,
"volume_molar": 8.415311622400386,
"formula_full": "Nd12 Ho8 Ga12 O48",
"formula_reduced": "Nd3Ho2(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -634.92126864,
"energy_per_atom": -7.936515858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -601.94526864,
"band_gap": 3.5775,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.685000Z",
"spacegroup": 230
},
{
"id": "mp-26605",
"created_at": "2022-09-04T14:46:52.116765Z",
"structure_string": "Li12 Cr8 P12 O48\n1.0\n6.627980 7.135092 0.000000\n-6.627980 7.135092 0.000000\n0.000000 0.931130 9.633336\nLi Cr P O\n12 8 12 48\ndirect\n0.238666 0.033104 0.395410 Li\n0.966896 0.761334 0.604590 Li\n0.731813 0.780783 0.175307 Li\n0.502404 0.977331 0.267688 Li\n0.752794 0.622080 0.828325 Li\n0.567685 0.768248 0.473709 Li\n0.911776 0.326141 0.977611 Li\n0.673859 0.088224 0.022389 Li\n0.231752 0.432315 0.526291 Li\n0.219217 0.268187 0.824693 Li\n0.022669 0.497596 0.732312 Li\n0.377920 0.247206 0.171675 Li\n0.252916 0.968411 0.782856 Cr\n0.963952 0.247928 0.279791 Cr\n0.466713 0.533287 0.000000 Cr\n0.249962 0.750038 0.000000 Cr\n0.749435 0.250565 0.500000 Cr\n0.531471 0.468529 0.500000 Cr\n0.752072 0.036048 0.720209 Cr\n0.031589 0.747084 0.217144 Cr\n0.448607 0.156305 0.574412 P\n0.650217 0.325081 0.199591 P\n0.342688 0.675337 0.302324 P\n0.324663 0.657312 0.697676 P\n0.674919 0.349783 0.800409 P\n0.843695 0.551393 0.425588 P\n0.551043 0.847117 0.930070 P\n0.822834 0.948510 0.405615 P\n0.169678 0.049685 0.099125 P\n0.051490 0.177166 0.594385 P\n0.152883 0.448957 0.069930 P\n0.950315 0.830322 0.900875 P\n0.091497 0.402644 0.940378 O\n0.617896 0.908383 0.793084 O\n0.696880 0.897449 0.343540 O\n0.909308 0.802035 0.058088 O\n0.914488 0.717083 0.810428 O\n0.819112 0.915244 0.566356 O\n0.962057 0.882394 0.348490 O\n0.881753 0.973583 0.857273 O\n0.026417 0.118247 0.142727 O\n0.117606 0.037943 0.651510 O\n0.084756 0.180888 0.433644 O\n0.282917 0.085512 0.189572 O\n0.197965 0.090692 0.941912 O\n0.102551 0.303120 0.656460 O\n0.091617 0.382104 0.206916 O\n0.410521 0.083620 0.450610 O\n0.377024 0.108889 0.716191 O\n0.916380 0.589479 0.549390 O\n0.312221 0.411181 0.064339 O\n0.122048 0.611386 0.076853 O\n0.575944 0.202161 0.158258 O\n0.411579 0.315912 0.561057 O\n0.612196 0.125870 0.585935 O\n0.205321 0.580870 0.654726 O\n0.184555 0.690196 0.334151 O\n0.390274 0.532639 0.372841 O\n0.826260 0.111348 0.371517 O\n0.622335 0.331659 0.363584 O\n0.693133 0.191932 0.841770 O\n0.376070 0.666796 0.137224 O\n0.161854 0.886553 0.125085 O\n0.594384 0.464680 0.135906 O\n0.535320 0.405616 0.864094 O\n0.113447 0.838146 0.874915 O\n0.333204 0.623930 0.862776 O\n0.808068 0.306867 0.158230 O\n0.668341 0.377665 0.636416 O\n0.888652 0.173740 0.628483 O\n0.467361 0.609726 0.627159 O\n0.309804 0.815445 0.665849 O\n0.891111 0.622976 0.283809 O\n0.874130 0.387804 0.414065 O\n0.684088 0.588421 0.438943 O\n0.797839 0.424056 0.841742 O\n0.388614 0.877952 0.923147 O\n0.588819 0.687779 0.935661 O\n0.597356 0.908503 0.059622 O\n0.419130 0.794679 0.345274 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.9868858483292438,
"density_atomic": 0.08780161747533367,
"volume": 911.1449458488005,
"volume_molar": 6.858803895830068,
"formula_full": "Li12 Cr8 P12 O48",
"formula_reduced": "Li3Cr2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -613.36368009,
"energy_per_atom": -7.667046001125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.39568009,
"band_gap": 2.8815,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9998775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.868000Z",
"spacegroup": 5
},
{
"id": "mp-643577",
"created_at": "2022-09-04T14:46:53.276076Z",
"structure_string": "Mn16 Ge16 O48\n1.0\n5.568531 0.000000 0.000000\n0.000000 9.393998 0.000000\n0.000000 0.000000 19.580389\nMn Ge O\n16 16 48\ndirect\n0.859339 0.654000 0.623639 Mn\n0.140661 0.846000 0.123639 Mn\n0.640661 0.154000 0.376361 Mn\n0.359339 0.346000 0.876361 Mn\n0.140661 0.346000 0.376361 Mn\n0.859339 0.154000 0.876361 Mn\n0.359339 0.846000 0.623639 Mn\n0.640661 0.654000 0.123639 Mn\n0.850730 0.518420 0.877449 Mn\n0.149270 0.981580 0.377449 Mn\n0.649270 0.018420 0.122551 Mn\n0.350730 0.481580 0.622551 Mn\n0.149270 0.481580 0.122551 Mn\n0.850730 0.018420 0.622551 Mn\n0.350730 0.981580 0.877449 Mn\n0.649270 0.518420 0.377449 Mn\n0.534343 0.656750 0.770428 Ge\n0.465657 0.843250 0.270428 Ge\n0.965657 0.156750 0.229572 Ge\n0.034343 0.343250 0.729572 Ge\n0.465657 0.343250 0.229572 Ge\n0.534343 0.156750 0.729572 Ge\n0.034343 0.843250 0.770428 Ge\n0.965657 0.656750 0.270428 Ge\n0.297951 0.662087 0.973062 Ge\n0.702049 0.837913 0.473062 Ge\n0.202049 0.162087 0.026938 Ge\n0.797951 0.337913 0.526938 Ge\n0.702049 0.337913 0.026938 Ge\n0.297951 0.162087 0.526938 Ge\n0.797951 0.837913 0.973062 Ge\n0.202049 0.662087 0.473062 Ge\n0.523523 0.659511 0.680720 O\n0.476477 0.840489 0.180720 O\n0.976477 0.159511 0.319280 O\n0.023523 0.340489 0.819280 O\n0.476477 0.340489 0.319280 O\n0.523523 0.159511 0.819280 O\n0.023523 0.840489 0.680720 O\n0.976477 0.659511 0.180720 O\n0.545435 0.490959 0.809962 O\n0.454565 0.009041 0.309962 O\n0.954565 0.990959 0.190038 O\n0.045435 0.509041 0.690038 O\n0.454565 0.509041 0.190038 O\n0.545435 0.990959 0.690038 O\n0.045435 0.009041 0.809962 O\n0.954565 0.490959 0.309962 O\n0.815628 0.723825 0.805765 O\n0.184372 0.776175 0.305765 O\n0.684372 0.223825 0.194235 O\n0.315628 0.276175 0.694235 O\n0.184372 0.276175 0.194235 O\n0.815628 0.223825 0.694235 O\n0.315628 0.776175 0.805765 O\n0.684372 0.723825 0.305765 O\n0.304141 0.659513 0.063222 O\n0.695859 0.840487 0.563222 O\n0.195859 0.159513 0.936778 O\n0.804141 0.340487 0.436778 O\n0.695859 0.340487 0.936778 O\n0.304141 0.159513 0.436778 O\n0.804141 0.840487 0.063222 O\n0.195859 0.659513 0.563222 O\n0.178709 0.515015 0.931628 O\n0.821291 0.984985 0.431628 O\n0.321291 0.015015 0.068372 O\n0.678709 0.484985 0.568372 O\n0.821291 0.484985 0.068372 O\n0.178709 0.015015 0.568372 O\n0.678709 0.984985 0.931628 O\n0.321291 0.515015 0.431628 O\n0.609356 0.688270 0.945315 O\n0.390644 0.811730 0.445315 O\n0.890644 0.188270 0.054685 O\n0.109356 0.311730 0.554685 O\n0.390644 0.311730 0.054685 O\n0.609356 0.188270 0.554685 O\n0.109356 0.811730 0.945315 O\n0.890644 0.688270 0.445315 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mn",
"Ge",
"O"
],
"chemical_system": "Ge-Mn-O",
"density": 4.5543081909430505,
"density_atomic": 0.07810477151894346,
"volume": 1024.265207415617,
"volume_molar": 7.7103365682843,
"formula_full": "Mn16 Ge16 O48",
"formula_reduced": "MnGeO3",
"formula_anonymous": "ABC3",
"energy": -627.7405095,
"energy_per_atom": -7.84675636875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.0765095,
"band_gap": 1.3076,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0001568,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.217000Z",
"spacegroup": 61
},
{
"id": "mp-775486",
"created_at": "2022-09-04T14:46:52.205252Z",
"structure_string": "Li12 Sb8 P12 O48\n1.0\n9.204215 0.000000 0.000000\n0.000000 9.168161 0.000000\n0.000000 9.149704 13.027527\nLi Sb P O\n12 8 12 48\ndirect\n0.105393 0.215273 0.700945 Li\n0.722647 0.174833 0.743548 Li\n0.768259 0.610061 0.184102 Li\n0.268259 0.389939 0.315898 Li\n0.222647 0.825167 0.756452 Li\n0.605393 0.784727 0.799055 Li\n0.394607 0.215273 0.200945 Li\n0.777353 0.174833 0.243548 Li\n0.731741 0.610061 0.684102 Li\n0.231741 0.389939 0.815898 Li\n0.277353 0.825167 0.256452 Li\n0.894607 0.784727 0.299055 Li\n0.453670 0.662342 0.098621 Sb\n0.040575 0.844447 0.905196 Sb\n0.540575 0.155553 0.594804 Sb\n0.953670 0.337658 0.401379 Sb\n0.046330 0.662342 0.598621 Sb\n0.459425 0.844447 0.405196 Sb\n0.959425 0.155553 0.094804 Sb\n0.546330 0.337658 0.901379 Sb\n0.399424 0.063383 0.836541 P\n0.087929 0.740034 0.165229 P\n0.587929 0.259966 0.334771 P\n0.899424 0.936617 0.663459 P\n0.100576 0.063383 0.336541 P\n0.412071 0.740034 0.665229 P\n0.912071 0.259966 0.834771 P\n0.600576 0.936617 0.163459 P\n0.239575 0.455055 0.491263 P\n0.739575 0.544945 0.008737 P\n0.260425 0.455055 0.991263 P\n0.760425 0.544945 0.508737 P\n0.868566 0.560612 0.430021 O\n0.713545 0.351246 0.590598 O\n0.903041 0.095132 0.827942 O\n0.598389 0.760603 0.167551 O\n0.374012 0.337632 0.551309 O\n0.253594 0.055629 0.791892 O\n0.170315 0.378133 0.433672 O\n0.413913 0.902286 0.950715 O\n0.059457 0.800258 0.054493 O\n0.235077 0.643826 0.208495 O\n0.958129 0.623797 0.235130 O\n0.530019 0.062045 0.774662 O\n0.030019 0.937955 0.725338 O\n0.458129 0.376203 0.264870 O\n0.735077 0.356174 0.291505 O\n0.559457 0.199742 0.445507 O\n0.913913 0.097714 0.549285 O\n0.670315 0.621867 0.066328 O\n0.753594 0.944371 0.708108 O\n0.874012 0.662368 0.948691 O\n0.098389 0.239397 0.332449 O\n0.403041 0.904868 0.672058 O\n0.213545 0.648754 0.909402 O\n0.368566 0.439388 0.069979 O\n0.631434 0.560612 0.930021 O\n0.786455 0.351246 0.090598 O\n0.596959 0.095132 0.327942 O\n0.901611 0.760603 0.667551 O\n0.125988 0.337632 0.051309 O\n0.246406 0.055629 0.291892 O\n0.329685 0.378133 0.933672 O\n0.086087 0.902286 0.450715 O\n0.440543 0.800258 0.554493 O\n0.264923 0.643826 0.708495 O\n0.541871 0.623797 0.735130 O\n0.969981 0.062045 0.274662 O\n0.469981 0.937955 0.225338 O\n0.041871 0.376203 0.764870 O\n0.764923 0.356174 0.791505 O\n0.940543 0.199742 0.945507 O\n0.586087 0.097714 0.049285 O\n0.829685 0.621867 0.566328 O\n0.746406 0.944371 0.208108 O\n0.625988 0.662368 0.448691 O\n0.401611 0.239397 0.832449 O\n0.096959 0.904868 0.172058 O\n0.286455 0.648754 0.409402 O\n0.131434 0.439388 0.569979 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.3185914456698398,
"density_atomic": 0.0727711132985258,
"volume": 1099.3373108340318,
"volume_molar": 8.275455035703017,
"formula_full": "Li12 Sb8 P12 O48",
"formula_reduced": "Li3Sb2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -555.39720752,
"energy_per_atom": -6.942465094000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.42120752,
"band_gap": 3.3178,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.380000Z",
"spacegroup": 14
},
{
"id": "mp-1215877",
"created_at": "2022-09-04T14:46:52.103853Z",
"structure_string": "Yb9 Y3 Al20 O48\n1.0\n6.056512 8.560651 0.000000\n-6.056512 8.560651 0.000000\n0.000000 8.539413 8.572658\nYb Y Al O\n9 3 20 48\ndirect\n0.124373 0.875627 0.000000 Yb\n0.250128 0.248729 0.875308 Yb\n0.751271 0.749872 0.124692 Yb\n0.624907 0.125148 0.374961 Yb\n0.874852 0.375093 0.625039 Yb\n0.624778 0.375222 0.000000 Yb\n0.874867 0.125133 0.500000 Yb\n0.750033 0.749850 0.625020 Yb\n0.250150 0.249967 0.374980 Yb\n0.374533 0.876574 0.123318 Y\n0.123426 0.625467 0.876682 Y\n0.376121 0.623879 0.500000 Y\n0.124198 0.624854 0.375537 Al\n0.375146 0.875802 0.624463 Al\n0.625504 0.374496 0.500000 Al\n0.875184 0.124816 0.000000 Al\n0.249904 0.250202 0.124028 Al\n0.749798 0.750096 0.875972 Al\n0.874481 0.374269 0.125427 Al\n0.625731 0.125519 0.874573 Al\n0.374391 0.625609 0.000000 Al\n0.124864 0.875136 0.500000 Al\n0.750088 0.749701 0.374452 Al\n0.250299 0.249912 0.625548 Al\n0.501007 0.000701 0.249176 Al\n0.499973 0.000657 0.749649 Al\n0.999299 0.498993 0.750824 Al\n0.999343 0.500027 0.250351 Al\n0.500756 0.499146 0.249894 Al\n0.500854 0.499244 0.750106 Al\n0.999833 0.000077 0.249665 Al\n0.999923 0.000167 0.750335 Al\n0.320116 0.618321 0.331521 O\n0.117359 0.820655 0.232605 O\n0.381679 0.679884 0.668479 O\n0.179345 0.882641 0.767395 O\n0.482861 0.421258 0.649791 O\n0.578742 0.517139 0.350209 O\n0.016689 0.082841 0.053208 O\n0.917159 0.983311 0.946792 O\n0.199922 0.095528 0.134777 O\n0.300249 0.404887 0.930037 O\n0.595113 0.699751 0.069963 O\n0.904472 0.800078 0.865223 O\n0.680163 0.386359 0.166114 O\n0.886617 0.179913 0.266976 O\n0.613641 0.319837 0.833886 O\n0.820087 0.113383 0.733024 O\n0.516724 0.583841 0.846623 O\n0.416159 0.483276 0.153377 O\n0.982666 0.916193 0.447720 O\n0.083807 0.017334 0.552280 O\n0.802266 0.902969 0.363866 O\n0.697378 0.597047 0.569756 O\n0.402953 0.302622 0.430244 O\n0.097031 0.197734 0.636134 O\n0.680319 0.113562 0.153400 O\n0.886438 0.319681 0.846600 O\n0.614194 0.180139 0.552424 O\n0.819861 0.385806 0.447576 O\n0.516924 0.916276 0.636647 O\n0.416620 0.017191 0.429627 O\n0.982809 0.583380 0.570373 O\n0.083724 0.483076 0.363353 O\n0.802142 0.596963 0.834001 O\n0.697732 0.902994 0.733124 O\n0.403037 0.197858 0.165999 O\n0.097006 0.302268 0.266876 O\n0.320500 0.881601 0.348332 O\n0.118399 0.679500 0.651668 O\n0.384858 0.819548 0.950143 O\n0.180452 0.615142 0.049857 O\n0.482836 0.079242 0.867305 O\n0.579091 0.982639 0.070884 O\n0.017361 0.420909 0.929116 O\n0.920758 0.517164 0.132695 O\n0.199757 0.404457 0.665189 O\n0.303578 0.097151 0.766669 O\n0.595543 0.800243 0.334811 O\n0.902849 0.696422 0.233331 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Yb",
"Y",
"Al",
"O"
],
"chemical_system": "Al-O-Y-Yb",
"density": 5.849941752958426,
"density_atomic": 0.08999432397550731,
"volume": 888.9449519257753,
"volume_molar": 6.6916895354855646,
"formula_full": "Yb9 Y3 Al20 O48",
"formula_reduced": "Yb9Y3Al20O48",
"formula_anonymous": "A3B9C20D48",
"energy": -612.6368199,
"energy_per_atom": -7.657960248749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.6608199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9993919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.219000Z",
"spacegroup": 5
},
{
"id": "mp-567554",
"created_at": "2022-09-04T14:46:55.104481Z",
"structure_string": "Ce8 Al60 Ru12\n1.0\n6.560710 -11.363483 0.000000\n6.560710 11.363483 0.000000\n0.000000 0.000000 9.058558\nCe Al Ru\n8 60 12\ndirect\n0.605198 0.000000 0.250000 Ce\n0.394802 0.394802 0.250000 Ce\n0.394802 0.000000 0.750000 Ce\n0.000000 0.000000 0.250000 Ce\n0.000000 0.394802 0.750000 Ce\n0.605198 0.605198 0.750000 Ce\n0.000000 0.605198 0.250000 Ce\n0.000000 0.000000 0.750000 Ce\n0.723548 0.248015 0.750000 Al\n0.616471 0.616471 0.396952 Al\n0.798230 0.000000 0.472742 Al\n0.751985 0.475534 0.750000 Al\n0.798230 0.000000 0.027258 Al\n0.751985 0.276452 0.250000 Al\n0.000000 0.798230 0.472742 Al\n0.798230 0.798230 0.527258 Al\n0.817553 0.408777 0.500000 Al\n0.000000 0.201770 0.972742 Al\n0.408777 0.817553 0.000000 Al\n0.475534 0.751985 0.750000 Al\n0.834419 0.714511 0.250000 Al\n0.591223 0.182447 0.000000 Al\n0.616471 0.000000 0.896952 Al\n0.201770 0.201770 0.472742 Al\n0.591223 0.182447 0.500000 Al\n0.276452 0.524466 0.750000 Al\n0.714511 0.834419 0.250000 Al\n0.201770 0.000000 0.972742 Al\n0.408777 0.817553 0.500000 Al\n0.475534 0.723548 0.250000 Al\n0.383529 0.000000 0.396952 Al\n0.119909 0.834419 0.750000 Al\n0.201770 0.201770 0.027258 Al\n0.000000 0.383529 0.396952 Al\n0.000000 0.798230 0.027258 Al\n0.201770 0.000000 0.527258 Al\n0.591223 0.408777 0.000000 Al\n0.723548 0.475534 0.250000 Al\n0.524466 0.248015 0.250000 Al\n0.591223 0.408777 0.500000 Al\n0.182447 0.591223 0.000000 Al\n0.182447 0.591223 0.500000 Al\n0.383529 0.383529 0.896952 Al\n0.285489 0.119909 0.250000 Al\n0.165581 0.880091 0.250000 Al\n0.616471 0.616471 0.103048 Al\n0.834419 0.119909 0.750000 Al\n0.285489 0.165581 0.750000 Al\n0.880091 0.165581 0.250000 Al\n0.000000 0.616471 0.603048 Al\n0.000000 0.201770 0.527258 Al\n0.383529 0.000000 0.103048 Al\n0.880091 0.714511 0.750000 Al\n0.119909 0.285489 0.250000 Al\n0.524466 0.276452 0.750000 Al\n0.798230 0.798230 0.972742 Al\n0.000000 0.616471 0.896952 Al\n0.165581 0.285489 0.750000 Al\n0.616471 0.000000 0.603048 Al\n0.276452 0.751985 0.250000 Al\n0.248015 0.723548 0.750000 Al\n0.408777 0.591223 0.500000 Al\n0.383529 0.383529 0.603048 Al\n0.817553 0.408777 0.000000 Al\n0.000000 0.383529 0.103048 Al\n0.248015 0.524466 0.250000 Al\n0.714511 0.880091 0.750000 Al\n0.408777 0.591223 0.000000 Al\n0.202935 0.797065 0.000000 Ru\n0.797065 0.594130 0.500000 Ru\n0.594130 0.797065 0.500000 Ru\n0.405870 0.202935 0.000000 Ru\n0.202935 0.405870 0.000000 Ru\n0.202935 0.797065 0.500000 Ru\n0.405870 0.202935 0.500000 Ru\n0.797065 0.594130 0.000000 Ru\n0.797065 0.202935 0.500000 Ru\n0.594130 0.797065 0.000000 Ru\n0.202935 0.405870 0.500000 Ru\n0.797065 0.202935 0.000000 Ru\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Ru"
],
"chemical_system": "Al-Ce-Ru",
"density": 4.859451120995878,
"density_atomic": 0.059229574691517885,
"volume": 1350.6765904813528,
"volume_molar": 10.167455686394478,
"formula_full": "Ce8 Al60 Ru12",
"formula_reduced": "Ce2(Al5Ru)3",
"formula_anonymous": "A2B3C15",
"energy": -426.21529695,
"energy_per_atom": -5.327691211875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.21529695,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7100172,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.592000Z",
"spacegroup": 193
},
{
"id": "mp-768553",
"created_at": "2022-09-04T14:46:51.370539Z",
"structure_string": "Li12 Cu8 S12 O48\n1.0\n8.778936 0.000000 0.000000\n0.000000 8.664666 0.000000\n0.000000 8.544097 12.643109\nLi Cu S O\n12 8 12 48\ndirect\n0.916997 0.378579 0.698424 Li\n0.303467 0.335117 0.753317 Li\n0.227117 0.030753 0.178906 Li\n0.727117 0.969247 0.321094 Li\n0.803467 0.664883 0.746683 Li\n0.416997 0.621421 0.801576 Li\n0.583003 0.378579 0.198424 Li\n0.196533 0.335117 0.253317 Li\n0.272883 0.030753 0.678906 Li\n0.772883 0.969247 0.821094 Li\n0.696533 0.664883 0.246683 Li\n0.083003 0.621421 0.301576 Li\n0.464283 0.648362 0.598258 Cu\n0.964283 0.351638 0.901742 Cu\n0.542206 0.144587 0.099509 Cu\n0.042206 0.855413 0.400491 Cu\n0.957794 0.144587 0.599509 Cu\n0.457794 0.855413 0.900491 Cu\n0.035717 0.648362 0.098258 Cu\n0.535717 0.351638 0.401742 Cu\n0.749649 0.545030 0.493875 S\n0.616278 0.250078 0.850557 S\n0.899895 0.943489 0.153473 S\n0.116278 0.749922 0.649443 S\n0.399895 0.056511 0.346527 S\n0.249649 0.454970 0.006125 S\n0.750351 0.545030 0.993875 S\n0.600105 0.943489 0.653473 S\n0.883722 0.250078 0.350557 S\n0.100105 0.056511 0.846527 S\n0.383722 0.749922 0.149443 S\n0.250351 0.454970 0.506125 S\n0.131915 0.597992 0.438352 O\n0.118117 0.230573 0.846161 O\n0.305378 0.478883 0.590942 O\n0.404301 0.895141 0.173075 O\n0.626717 0.523980 0.565097 O\n0.770156 0.339215 0.807868 O\n0.607393 0.166821 0.963892 O\n0.026273 0.903764 0.230598 O\n0.751432 0.962257 0.195930 O\n0.817666 0.735554 0.437838 O\n0.936128 0.106860 0.050293 O\n0.495006 0.396043 0.792743 O\n0.995006 0.603957 0.707257 O\n0.436128 0.893140 0.449707 O\n0.317666 0.264446 0.062162 O\n0.251432 0.037743 0.304070 O\n0.107393 0.833179 0.536108 O\n0.526273 0.096236 0.269402 O\n0.270156 0.660785 0.692132 O\n0.126717 0.476020 0.934903 O\n0.805378 0.521117 0.909058 O\n0.618117 0.769427 0.653839 O\n0.904301 0.104859 0.326925 O\n0.631915 0.402008 0.061648 O\n0.368085 0.597992 0.938352 O\n0.095699 0.895141 0.673075 O\n0.381883 0.230573 0.346161 O\n0.194622 0.478883 0.090942 O\n0.873283 0.523980 0.065097 O\n0.729844 0.339215 0.307868 O\n0.473727 0.903764 0.730598 O\n0.892607 0.166821 0.463892 O\n0.748568 0.962257 0.695930 O\n0.682334 0.735554 0.937838 O\n0.563872 0.106860 0.550293 O\n0.004994 0.396043 0.292743 O\n0.504994 0.603957 0.207257 O\n0.063872 0.893140 0.949707 O\n0.182334 0.264446 0.562162 O\n0.248568 0.037743 0.804070 O\n0.973727 0.096236 0.769402 O\n0.392607 0.833179 0.036108 O\n0.229844 0.660785 0.192132 O\n0.373283 0.476020 0.434903 O\n0.595699 0.104859 0.826925 O\n0.694622 0.521117 0.409058 O\n0.881883 0.769427 0.153839 O\n0.868085 0.402008 0.561648 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-O-S",
"density": 3.0119681305461374,
"density_atomic": 0.08318449710963181,
"volume": 961.717661099341,
"volume_molar": 7.23949890814776,
"formula_full": "Li12 Cu8 S12 O48",
"formula_reduced": "Li3Cu2(SO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -490.78413574,
"energy_per_atom": -6.13480169675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -457.80813574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0081826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.461000Z",
"spacegroup": 14
},
{
"id": "mp-1213411",
"created_at": "2022-09-04T14:46:39.919511Z",
"structure_string": "Eu12 Ga20 O48\n1.0\n-6.317950 6.317950 6.317950\n6.317950 -6.317950 6.317950\n6.317950 6.317950 -6.317950\nEu Ga O\n12 20 48\ndirect\n0.250000 0.375000 0.125000 Eu\n0.750000 0.625000 0.875000 Eu\n0.750000 0.125000 0.375000 Eu\n0.125000 0.250000 0.375000 Eu\n0.375000 0.750000 0.125000 Eu\n0.250000 0.875000 0.625000 Eu\n0.875000 0.750000 0.625000 Eu\n0.625000 0.250000 0.875000 Eu\n0.375000 0.125000 0.250000 Eu\n0.625000 0.875000 0.750000 Eu\n0.125000 0.375000 0.750000 Eu\n0.875000 0.625000 0.250000 Eu\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\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.476244 0.380129 0.298113 O\n0.523756 0.619871 0.701887 O\n0.582017 0.178131 0.201887 O\n0.917983 0.119871 0.596114 O\n0.298113 0.476244 0.380129 O\n0.321869 0.917983 0.298113 O\n0.417983 0.821869 0.798113 O\n0.082017 0.880129 0.403886 O\n0.701887 0.523756 0.619871 O\n0.678131 0.082017 0.701887 O\n0.023756 0.321869 0.903886 O\n0.201887 0.582017 0.178131 O\n0.119871 0.023756 0.201887 O\n0.976244 0.678131 0.096114 O\n0.798113 0.417983 0.821869 O\n0.880129 0.976244 0.798113 O\n0.596114 0.917983 0.119871 O\n0.178131 0.476244 0.596114 O\n0.403886 0.082017 0.880129 O\n0.821869 0.523756 0.403886 O\n0.903886 0.023756 0.321869 O\n0.380129 0.582017 0.903886 O\n0.096114 0.976244 0.678131 O\n0.619871 0.417983 0.096114 O\n0.380129 0.298113 0.476244 O\n0.582017 0.903886 0.380129 O\n0.619871 0.701887 0.523756 O\n0.417983 0.096114 0.619871 O\n0.119871 0.596114 0.917983 O\n0.023756 0.201887 0.119871 O\n0.880129 0.403886 0.082017 O\n0.976244 0.798113 0.880129 O\n0.321869 0.903886 0.023756 O\n0.917983 0.298113 0.321869 O\n0.678131 0.096114 0.976244 O\n0.082017 0.701887 0.678131 O\n0.178131 0.201887 0.582017 O\n0.476244 0.596114 0.178131 O\n0.821869 0.798113 0.417983 O\n0.523756 0.403886 0.821869 O\n0.298113 0.321869 0.917983 O\n0.701887 0.678131 0.082017 O\n0.201887 0.119871 0.023756 O\n0.798113 0.880129 0.976244 O\n0.903886 0.380129 0.582017 O\n0.096114 0.619871 0.417983 O\n0.596114 0.178131 0.476244 O\n0.403886 0.821869 0.523756 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Eu",
"Ga",
"O"
],
"chemical_system": "Eu-Ga-O",
"density": 6.561418813807452,
"density_atomic": 0.0793051593100487,
"volume": 1008.7616076431393,
"volume_molar": 7.593630493138597,
"formula_full": "Eu12 Ga20 O48",
"formula_reduced": "Eu3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -635.84066761,
"energy_per_atom": -7.948008345124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -602.86466761,
"band_gap": 0.0485999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 72.0422654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.168000Z",
"spacegroup": 230
}
]
}