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=-band_gap&page=1747",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=1745",
"results": [
{
"id": "mp-1110789",
"created_at": "2022-09-04T14:44:29.011459Z",
"structure_string": "Rb2 Nd1 Ag1 F6\n1.0\n0.000000 4.734949 4.734949\n4.734949 0.000000 4.734949\n4.734949 4.734949 0.000000\nRb Nd Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ag\n0.740038 0.259962 0.259962 F\n0.259962 0.259962 0.740038 F\n0.259962 0.740038 0.740038 F\n0.259962 0.740038 0.259962 F\n0.740038 0.259962 0.740038 F\n0.740038 0.740038 0.259962 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Nd",
"Ag",
"F"
],
"chemical_system": "Ag-F-Nd-Rb",
"density": 4.200265679733163,
"density_atomic": 0.04710034492491351,
"volume": 212.3126702350442,
"volume_molar": 12.785767852868986,
"formula_full": "Rb2 Nd1 Ag1 F6",
"formula_reduced": "Rb2NdAgF6",
"formula_anonymous": "ABC2D6",
"energy": -52.36339641,
"energy_per_atom": -5.236339641,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.59139641,
"band_gap": 2.8480000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.752000Z",
"spacegroup": 225
},
{
"id": "mp-12644",
"created_at": "2022-09-04T14:39:26.770404Z",
"structure_string": "Ba2 Lu1 Nb1 O6\n1.0\n0.000000 4.232083 4.232083\n4.232083 0.000000 4.232083\n4.232083 4.232083 0.000000\nBa Lu Nb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Nb\n0.760210 0.239790 0.760210 O\n0.239790 0.239790 0.760210 O\n0.760210 0.760210 0.239790 O\n0.760210 0.239790 0.239790 O\n0.239790 0.760210 0.239790 O\n0.239790 0.760210 0.760210 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Lu",
"Nb",
"O"
],
"chemical_system": "Ba-Lu-Nb-O",
"density": 6.994129160545963,
"density_atomic": 0.06596407468643388,
"volume": 151.59766960327866,
"volume_molar": 9.129425052389175,
"formula_full": "Ba2 Lu1 Nb1 O6",
"formula_reduced": "Ba2LuNbO6",
"formula_anonymous": "ABC2D6",
"energy": -83.21144276,
"energy_per_atom": -8.321144276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.08944276,
"band_gap": 2.8479,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.260000Z",
"spacegroup": 225
},
{
"id": "mp-774324",
"created_at": "2022-09-04T14:39:49.148491Z",
"structure_string": "Li12 Mn2 Fe10 B12 O36\n1.0\n12.543983 0.000000 0.000000\n0.000000 8.255360 0.000000\n0.000000 4.123127 7.152250\nLi Mn Fe B O\n12 2 10 12 36\ndirect\n0.125966 0.983595 0.301471 Li\n0.874034 0.983595 0.301471 Li\n0.624863 0.983410 0.302047 Li\n0.375137 0.983410 0.302047 Li\n0.125432 0.301318 0.715412 Li\n0.375152 0.302162 0.714311 Li\n0.624848 0.302162 0.714311 Li\n0.874568 0.301318 0.715412 Li\n0.375006 0.714567 0.983847 Li\n0.624994 0.714567 0.983847 Li\n0.125576 0.714148 0.984259 Li\n0.874424 0.714148 0.984259 Li\n0.000000 0.359447 0.012150 Mn\n0.000000 0.011972 0.628855 Mn\n0.500000 0.360249 0.007706 Fe\n0.251433 0.360798 0.007594 Fe\n0.748567 0.360798 0.007594 Fe\n0.500000 0.007710 0.632500 Fe\n0.251363 0.007792 0.631648 Fe\n0.748637 0.007792 0.631648 Fe\n0.500000 0.632581 0.359618 Fe\n0.000000 0.634486 0.358170 Fe\n0.249758 0.632328 0.359783 Fe\n0.750242 0.632328 0.359783 Fe\n0.000000 0.997807 0.000590 B\n0.250504 0.999930 0.000126 B\n0.500000 0.000155 0.999970 B\n0.749496 0.999930 0.000126 B\n0.872255 0.666631 0.665456 B\n0.127745 0.666631 0.665456 B\n0.375829 0.666585 0.666472 B\n0.624171 0.666585 0.666472 B\n0.126771 0.334030 0.333979 B\n0.375195 0.333467 0.333201 B\n0.624805 0.333467 0.333201 B\n0.873229 0.334030 0.333979 B\n0.250598 0.914821 0.194408 O\n0.000000 0.917669 0.195293 O\n0.500000 0.915070 0.194449 O\n0.749402 0.914821 0.194408 O\n0.874860 0.580249 0.557646 O\n0.125140 0.580249 0.557646 O\n0.375086 0.580810 0.557965 O\n0.624914 0.580810 0.557965 O\n0.000000 0.191457 0.886637 O\n0.500000 0.194349 0.890809 O\n0.749118 0.194310 0.890920 O\n0.250882 0.194310 0.890920 O\n0.871683 0.860642 0.579479 O\n0.623885 0.860820 0.580770 O\n0.128317 0.860642 0.579479 O\n0.376115 0.860820 0.580770 O\n0.871919 0.558907 0.859601 O\n0.128081 0.558907 0.859601 O\n0.623975 0.558480 0.860813 O\n0.376025 0.558480 0.860813 O\n0.127215 0.253393 0.220374 O\n0.624589 0.254606 0.217952 O\n0.375411 0.254606 0.217952 O\n0.872785 0.253393 0.220374 O\n0.000000 0.882854 0.922101 O\n0.250715 0.890674 0.914916 O\n0.500000 0.890760 0.915105 O\n0.749285 0.890674 0.914916 O\n0.124931 0.527705 0.254032 O\n0.374746 0.527203 0.254682 O\n0.625254 0.527203 0.254682 O\n0.875069 0.527705 0.254032 O\n0.375521 0.218192 0.527118 O\n0.127107 0.220145 0.527741 O\n0.624479 0.218192 0.527118 O\n0.872893 0.220145 0.527741 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.267325428683154,
"density_atomic": 0.09721165490891516,
"volume": 740.6519317818646,
"volume_molar": 6.194875260217093,
"formula_full": "Li12 Mn2 Fe10 B12 O36",
"formula_reduced": "Li6MnFe5(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -554.35435667,
"energy_per_atom": -7.6993660648611115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.72635667,
"band_gap": 2.8479,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.409000Z",
"spacegroup": 6
},
{
"id": "mp-560349",
"created_at": "2022-09-04T14:46:52.855585Z",
"structure_string": "La12 Nb4 O28\n1.0\n7.790048 0.000000 0.000000\n0.000000 7.831062 0.000000\n0.000000 0.000000 11.181630\nLa Nb O\n12 4 28\ndirect\n0.043581 0.750997 0.477468 La\n0.285764 0.491586 0.750000 La\n0.714236 0.508414 0.250000 La\n0.456419 0.250997 0.022532 La\n0.785764 0.008414 0.250000 La\n0.543581 0.749003 0.522532 La\n0.543581 0.749003 0.977468 La\n0.043581 0.750997 0.022532 La\n0.956419 0.249003 0.977468 La\n0.956419 0.249003 0.522532 La\n0.456419 0.250997 0.477468 La\n0.214236 0.991586 0.750000 La\n0.747421 0.992905 0.750000 Nb\n0.252579 0.007095 0.250000 Nb\n0.752579 0.492905 0.750000 Nb\n0.247421 0.507095 0.250000 Nb\n0.227942 0.246457 0.618003 O\n0.549445 0.468397 0.628243 O\n0.590457 0.038206 0.616636 O\n0.409543 0.961794 0.383364 O\n0.049445 0.031603 0.371757 O\n0.909543 0.538206 0.883364 O\n0.318408 0.246942 0.250000 O\n0.772058 0.753543 0.381997 O\n0.950555 0.968397 0.628243 O\n0.272058 0.746457 0.881997 O\n0.727942 0.253543 0.118003 O\n0.227942 0.246457 0.881997 O\n0.818407 0.253058 0.750000 O\n0.090457 0.461794 0.116636 O\n0.727942 0.253543 0.381997 O\n0.049445 0.031603 0.128243 O\n0.950555 0.968397 0.871757 O\n0.681593 0.753058 0.750000 O\n0.272058 0.746457 0.618003 O\n0.181592 0.746942 0.250000 O\n0.450555 0.531603 0.371757 O\n0.909543 0.538206 0.616636 O\n0.090457 0.461794 0.383364 O\n0.590457 0.038206 0.883364 O\n0.450555 0.531603 0.128243 O\n0.409543 0.961794 0.116636 O\n0.549445 0.468397 0.871757 O\n0.772058 0.753543 0.118003 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"La",
"Nb",
"O"
],
"chemical_system": "La-Nb-O",
"density": 6.0529511543864265,
"density_atomic": 0.06450401727124688,
"volume": 682.1280574661713,
"volume_molar": 9.33607086001512,
"formula_full": "La12 Nb4 O28",
"formula_reduced": "La3NbO7",
"formula_anonymous": "AB3C7",
"energy": -402.02025255,
"energy_per_atom": -9.13682392159091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.78425255,
"band_gap": 2.8479,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.873000Z",
"spacegroup": 62
},
{
"id": "mp-1517370",
"created_at": "2022-09-04T14:40:42.110613Z",
"structure_string": "Ba1 Na1 Tb1 W1 O6\n1.0\n-0.000000 -4.219913 -4.219913\n4.219913 0.000000 -4.219913\n4.219913 -4.219913 -0.000000\nBa Na Tb W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.731980 0.268020 0.268020 O\n0.268020 0.731980 0.731980 O\n0.731980 0.268020 0.731980 O\n0.268020 0.731980 0.268020 O\n0.731980 0.731980 0.268020 O\n0.268020 0.268020 0.731980 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Tb",
"W",
"O"
],
"chemical_system": "Ba-Na-O-Tb-W",
"density": 6.618999637085073,
"density_atomic": 0.06653643259751062,
"volume": 150.29360020684575,
"volume_molar": 9.050892157727901,
"formula_full": "Ba1 Na1 Tb1 W1 O6",
"formula_reduced": "BaNaTbWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.71744724,
"energy_per_atom": -7.971744724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.15744724,
"band_gap": 2.8478000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.781000Z",
"spacegroup": 216
},
{
"id": "mp-1209531",
"created_at": "2022-09-04T14:44:22.790805Z",
"structure_string": "Rb4 Cd2 I8\n1.0\n8.002524 0.000000 -2.632136\n0.000000 8.584746 0.000000\n0.008604 0.000000 10.305570\nRb Cd I\n4 2 8\ndirect\n0.218016 0.250000 0.551424 Rb\n0.781984 0.750000 0.448576 Rb\n0.261138 0.250000 0.067031 Rb\n0.738862 0.750000 0.932969 Rb\n0.774536 0.250000 0.700533 Cd\n0.225464 0.750000 0.299467 Cd\n0.591491 0.250000 0.419925 I\n0.408509 0.750000 0.580075 I\n0.999653 0.005313 0.238377 I\n0.000347 0.994687 0.761623 I\n0.000347 0.505313 0.761623 I\n0.999653 0.494687 0.238377 I\n0.572162 0.250000 0.873342 I\n0.427838 0.750000 0.126658 I\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Rb",
"Cd",
"I"
],
"chemical_system": "Cd-I-Rb",
"density": 3.7092864904064506,
"density_atomic": 0.019768892479823445,
"volume": 708.1833245989222,
"volume_molar": 30.462711890139143,
"formula_full": "Rb4 Cd2 I8",
"formula_reduced": "Rb2CdI4",
"formula_anonymous": "AB2C4",
"energy": -36.92191931000001,
"energy_per_atom": -2.6372799507142863,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.88991931,
"band_gap": 2.8477,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0052869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.947000Z",
"spacegroup": 11
},
{
"id": "mp-780423",
"created_at": "2022-09-04T14:39:49.972235Z",
"structure_string": "Li4 Fe4 P4 H8 O20\n1.0\n5.109765 0.000000 0.000000\n0.000000 8.228037 0.000000\n0.000000 0.000000 11.044214\nLi Fe P H O\n4 4 4 8 20\ndirect\n0.195709 0.122724 0.115822 Li\n0.695709 0.622724 0.384178 Li\n0.195709 0.377276 0.615822 Li\n0.695709 0.877276 0.884178 Li\n0.699194 0.312879 0.196549 Fe\n0.199194 0.812879 0.303451 Fe\n0.699194 0.187121 0.696549 Fe\n0.199194 0.687121 0.803451 Fe\n0.689236 0.912828 0.167388 P\n0.189236 0.412828 0.332612 P\n0.689236 0.587172 0.667388 P\n0.189236 0.087172 0.832612 P\n0.375738 0.569296 0.007312 H\n0.143081 0.686404 0.038198 H\n0.643081 0.186404 0.461802 H\n0.875738 0.069296 0.492688 H\n0.375738 0.930704 0.507312 H\n0.143081 0.813596 0.538198 H\n0.643081 0.313596 0.961802 H\n0.875738 0.430704 0.992688 H\n0.693570 0.404379 0.014590 O\n0.626032 0.824569 0.049935 O\n0.560535 0.085611 0.170298 O\n0.992951 0.935970 0.183993 O\n0.090224 0.316334 0.218539 O\n0.590224 0.816334 0.281461 O\n0.492951 0.435970 0.316007 O\n0.060535 0.585611 0.329702 O\n0.126032 0.324569 0.450065 O\n0.193570 0.904379 0.485410 O\n0.693570 0.095621 0.514590 O\n0.626032 0.675431 0.549935 O\n0.560535 0.414389 0.670298 O\n0.992951 0.564030 0.683993 O\n0.090224 0.183666 0.718539 O\n0.590224 0.683666 0.781461 O\n0.492951 0.064030 0.816007 O\n0.060535 0.914389 0.829702 O\n0.126032 0.175431 0.950065 O\n0.193570 0.595621 0.985410 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.51436540678796,
"density_atomic": 0.08614459130098562,
"volume": 464.3355943293255,
"volume_molar": 6.990735772323639,
"formula_full": "Li4 Fe4 P4 H8 O20",
"formula_reduced": "LiFePH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -271.32933782,
"energy_per_atom": -6.7832334455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.56533782,
"band_gap": 2.8476,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9996434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.611000Z",
"spacegroup": 33
},
{
"id": "mp-28588",
"created_at": "2022-09-04T14:42:17.211678Z",
"structure_string": "Na16 Be8 O16\n1.0\n5.347158 0.000000 0.000000\n0.000000 7.929812 0.000000\n0.000000 6.050143 11.453436\nNa Be O\n16 8 16\ndirect\n0.442656 0.923833 0.624762 Na\n0.942656 0.076167 0.875238 Na\n0.166587 0.355015 0.966498 Na\n0.666587 0.644985 0.533502 Na\n0.333413 0.355015 0.466498 Na\n0.833413 0.644985 0.033502 Na\n0.384564 0.581232 0.166402 Na\n0.884564 0.418768 0.333598 Na\n0.115436 0.581232 0.666402 Na\n0.615436 0.418768 0.833598 Na\n0.557344 0.076167 0.375238 Na\n0.057344 0.923833 0.124762 Na\n0.939161 0.827210 0.763932 Na\n0.439161 0.172790 0.736068 Na\n0.060839 0.172790 0.236068 Na\n0.560839 0.827210 0.263932 Na\n0.378088 0.740046 0.877493 Be\n0.878088 0.259954 0.622507 Be\n0.121912 0.740046 0.377493 Be\n0.621912 0.259954 0.122507 Be\n0.455756 0.911158 0.960951 Be\n0.955756 0.088842 0.539049 Be\n0.544244 0.088842 0.039049 Be\n0.044244 0.911158 0.460951 Be\n0.771745 0.249681 0.020550 O\n0.271745 0.750319 0.479450 O\n0.728255 0.249681 0.520550 O\n0.228255 0.750319 0.979450 O\n0.111140 0.127589 0.641184 O\n0.611140 0.872411 0.858816 O\n0.388860 0.127589 0.141184 O\n0.888860 0.872411 0.358816 O\n0.302606 0.638361 0.807088 O\n0.802606 0.361639 0.692912 O\n0.697394 0.361639 0.192912 O\n0.197394 0.638361 0.307088 O\n0.132671 0.127160 0.424823 O\n0.632671 0.872840 0.075177 O\n0.867329 0.872840 0.575177 O\n0.367329 0.127160 0.924823 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Na",
"Be",
"O"
],
"chemical_system": "Be-Na-O",
"density": 2.379519743391585,
"density_atomic": 0.08236416306401785,
"volume": 485.6481084972581,
"volume_molar": 7.311603172995601,
"formula_full": "Na16 Be8 O16",
"formula_reduced": "Na2BeO2",
"formula_anonymous": "AB2C2",
"energy": -217.39831051,
"energy_per_atom": -5.43495776275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.40631051,
"band_gap": 2.8476,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.809000Z",
"spacegroup": 14
},
{
"id": "mp-3838",
"created_at": "2022-09-04T14:43:00.179300Z",
"structure_string": "Li10 Re2 N8\n1.0\n4.924131 0.000000 0.000000\n0.000000 6.670563 0.000000\n0.000000 0.000000 6.756082\nLi Re N\n10 2 8\ndirect\n0.303501 0.000000 0.000000 Li\n0.696499 0.500000 0.500000 Li\n0.244675 0.762340 0.301304 Li\n0.244675 0.237660 0.698696 Li\n0.755325 0.262340 0.198696 Li\n0.755325 0.737660 0.801304 Li\n0.755325 0.737660 0.198696 Li\n0.755325 0.262340 0.801304 Li\n0.244675 0.762340 0.698696 Li\n0.244675 0.237660 0.301304 Li\n0.278235 0.500000 0.000000 Re\n0.721765 0.000000 0.500000 Re\n0.073180 0.729807 0.000000 N\n0.518257 0.000000 0.728731 N\n0.481743 0.500000 0.228731 N\n0.481743 0.500000 0.771269 N\n0.073180 0.270193 0.000000 N\n0.926820 0.229807 0.500000 N\n0.926820 0.770193 0.500000 N\n0.518257 0.000000 0.271269 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Re",
"N"
],
"chemical_system": "Li-N-Re",
"density": 4.144535831343518,
"density_atomic": 0.0901245263207596,
"volume": 221.91517466420382,
"volume_molar": 6.682022093039105,
"formula_full": "Li10 Re2 N8",
"formula_reduced": "Li5ReN4",
"formula_anonymous": "AB4C5",
"energy": -126.79945969,
"energy_per_atom": -6.3399729845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.91145969,
"band_gap": 2.8473,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.273000Z",
"spacegroup": 59
},
{
"id": "mp-770380",
"created_at": "2022-09-04T14:39:20.626281Z",
"structure_string": "Ta6 In2 O18\n1.0\n7.490530 0.000000 0.000000\n0.000000 5.196644 0.000000\n0.000000 0.326658 8.365304\nTa In O\n6 2 18\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.493357 0.529294 0.694822 Ta\n0.006643 0.529294 0.694822 Ta\n0.993357 0.470706 0.305178 Ta\n0.506643 0.470706 0.305178 Ta\n0.250000 0.971443 0.440309 In\n0.750000 0.028557 0.559691 In\n0.250000 0.899855 0.975245 O\n0.931881 0.850832 0.785789 O\n0.568119 0.850832 0.785789 O\n0.949230 0.745067 0.471466 O\n0.550770 0.745067 0.471466 O\n0.250000 0.671811 0.650582 O\n0.945022 0.670688 0.120960 O\n0.554978 0.670688 0.120960 O\n0.250000 0.599112 0.319319 O\n0.750000 0.400888 0.680681 O\n0.054978 0.329312 0.879040 O\n0.445022 0.329312 0.879040 O\n0.750000 0.328189 0.349418 O\n0.050770 0.254933 0.528534 O\n0.449230 0.254933 0.528534 O\n0.068119 0.149168 0.214211 O\n0.431881 0.149168 0.214211 O\n0.750000 0.100145 0.024755 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ta",
"In",
"O"
],
"chemical_system": "In-O-Ta",
"density": 8.176172179177584,
"density_atomic": 0.07984654081333499,
"volume": 325.62462612854733,
"volume_molar": 7.542143590263407,
"formula_full": "Ta6 In2 O18",
"formula_reduced": "Ta3InO9",
"formula_anonymous": "AB3C9",
"energy": -244.70617324000003,
"energy_per_atom": -9.411775893846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.34017324000004,
"band_gap": 2.8473,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.794000Z",
"spacegroup": 11
},
{
"id": "mp-556898",
"created_at": "2022-09-04T14:42:58.621719Z",
"structure_string": "V2 Zn4 P4 O18\n1.0\n-4.522487 4.522487 4.608992\n4.522487 -4.522487 4.608992\n4.522487 4.522487 -4.608992\nV Zn P O\n2 4 4 18\ndirect\n0.396058 0.396058 0.000000 V\n0.896058 0.896058 0.000000 V\n0.853314 0.115275 0.500000 Zn\n0.115275 0.615275 0.261960 Zn\n0.353314 0.853314 0.738040 Zn\n0.615275 0.353314 0.500000 Zn\n0.072821 0.572821 0.885724 P\n0.572821 0.687097 0.500000 P\n0.187097 0.072821 0.500000 P\n0.687097 0.187097 0.114276 P\n0.072121 0.072121 0.000000 O\n0.660342 0.160341 0.291950 O\n0.708554 0.674086 0.690497 O\n0.518057 0.483588 0.309503 O\n0.483588 0.174086 0.965531 O\n0.572121 0.572121 0.000000 O\n0.174086 0.208554 0.690497 O\n0.681584 0.881352 0.500000 O\n0.160341 0.868392 0.500000 O\n0.983588 0.018057 0.309503 O\n0.881352 0.381352 0.199767 O\n0.018057 0.708554 0.034469 O\n0.208554 0.518057 0.034469 O\n0.868392 0.368392 0.708050 O\n0.674086 0.983588 0.965531 O\n0.368392 0.660342 0.500000 O\n0.381352 0.181584 0.500000 O\n0.181584 0.681584 0.800233 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"V",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-V-Zn",
"density": 3.4147279819157714,
"density_atomic": 0.07425700543322866,
"volume": 377.0688009386184,
"volume_molar": 8.10986212663136,
"formula_full": "V2 Zn4 P4 O18",
"formula_reduced": "VZn2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -202.22197356,
"energy_per_atom": -7.222213341428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.45597356,
"band_gap": 2.8472,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0018902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.842000Z",
"spacegroup": 108
},
{
"id": "mp-1225991",
"created_at": "2022-09-04T14:40:32.462163Z",
"structure_string": "Cs2 Cr2 O6 F2\n1.0\n5.889806 0.000267 0.039498\n0.000267 5.889806 0.039498\n2.994521 2.994521 7.589162\nCs Cr O F\n2 2 6 2\ndirect\n0.868450 0.624523 0.247833 Cs\n0.124523 0.368450 0.747833 Cs\n0.381666 0.123050 0.253301 Cr\n0.623050 0.881666 0.753301 Cr\n0.686513 0.171048 0.627813 O\n0.671048 0.186513 0.127813 O\n0.789479 0.816955 0.873911 O\n0.316955 0.289479 0.373911 O\n0.315279 0.833238 0.377474 O\n0.333238 0.815279 0.877474 O\n0.199310 0.190487 0.119668 F\n0.690487 0.699310 0.619668 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Cs",
"Cr",
"O",
"F"
],
"chemical_system": "Cr-Cs-F-O",
"density": 3.194571819728081,
"density_atomic": 0.04582366512055525,
"volume": 261.87342213744324,
"volume_molar": 13.141988411788194,
"formula_full": "Cs2 Cr2 O6 F2",
"formula_reduced": "CsCrO3F",
"formula_anonymous": "ABCD3",
"energy": -79.93764027,
"energy_per_atom": -6.6614700225000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.89364027,
"band_gap": 2.8472,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.005016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.282000Z",
"spacegroup": 9
}
]
}