HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=70",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=68",
"results": [
{
"id": "mp-1176104",
"created_at": "2022-09-04T14:39:38.891200Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.984528 0.000000 0.000000\n0.089255 5.946107 0.000000\n1.883516 0.134134 9.675974\nLi Mn Co O\n9 2 5 16\ndirect\n0.258403 0.005488 0.251770 Li\n0.251710 0.249766 0.743330 Li\n0.253111 0.498340 0.246279 Li\n0.747563 0.260257 0.256588 Li\n0.747069 0.496807 0.751429 Li\n0.747698 0.745034 0.258920 Li\n0.253977 0.749030 0.744599 Li\n0.739691 0.993856 0.748082 Li\n0.499831 0.501526 0.500284 Li\n0.000117 0.002094 0.999574 Mn\n0.999392 0.250452 0.499843 Mn\n0.995292 0.497975 0.003341 Co\n0.002027 0.738509 0.499649 Co\n0.502970 0.749480 0.996771 Co\n0.500546 0.005225 0.500023 Co\n0.499699 0.250550 0.000215 Co\n0.136717 0.756663 0.113813 O\n0.135396 0.008600 0.610548 O\n0.152832 0.258013 0.118514 O\n0.630258 0.008816 0.110441 O\n0.632897 0.228340 0.608071 O\n0.645904 0.508566 0.122637 O\n0.099478 0.480708 0.615275 O\n0.632092 0.775228 0.606617 O\n0.366545 0.231537 0.391818 O\n0.365184 0.488765 0.887716 O\n0.370720 0.779562 0.393933 O\n0.899836 0.489292 0.384739 O\n0.851600 0.737206 0.877843 O\n0.864544 0.014302 0.388392 O\n0.355974 0.994317 0.880728 O\n0.860926 0.245694 0.888221 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.18636240906362,
"density_atomic": 0.11158312641467705,
"volume": 286.78171178927363,
"volume_molar": 5.396999486839866,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.15174612,
"energy_per_atom": -6.50474206625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.63374612,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0665901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.298000Z",
"spacegroup": 1
},
{
"id": "mp-684691",
"created_at": "2022-09-04T14:39:38.116409Z",
"structure_string": "Tm23 Se32\n1.0\n8.038914 0.000000 0.000000\n0.012292 8.057974 0.000000\n0.010129 0.039202 22.760883\nTm Se\n23 32\ndirect\n0.992285 0.007427 0.999045 Tm\n0.999416 0.000286 0.500285 Tm\n0.248964 0.248176 0.122778 Tm\n0.244044 0.241300 0.624772 Tm\n0.245887 0.248350 0.878902 Tm\n0.752045 0.247505 0.122673 Tm\n0.756351 0.241628 0.626215 Tm\n0.999558 0.488925 0.253881 Tm\n0.999516 0.499779 0.500348 Tm\n0.997638 0.509019 0.747439 Tm\n0.507691 0.492259 0.998832 Tm\n0.500118 0.494660 0.254858 Tm\n0.500201 0.499563 0.500342 Tm\n0.501928 0.504093 0.745557 Tm\n0.243898 0.757674 0.375411 Tm\n0.247846 0.752995 0.876316 Tm\n0.751197 0.750357 0.121476 Tm\n0.756182 0.757604 0.375226 Tm\n0.248242 0.751210 0.120925 Tm\n0.752527 0.754621 0.877544 Tm\n0.500778 0.006745 0.253334 Tm\n0.500377 0.000072 0.500275 Tm\n0.503146 0.996142 0.748050 Tm\n0.999667 0.995460 0.378542 Se\n0.499389 0.998480 0.375887 Se\n0.000686 0.000627 0.875264 Se\n0.496706 0.999356 0.871733 Se\n0.748165 0.249924 0.248573 Se\n0.251536 0.249439 0.248838 Se\n0.748485 0.251256 0.499000 Se\n0.746515 0.255989 0.749886 Se\n0.749350 0.250716 0.002799 Se\n0.251294 0.251134 0.498446 Se\n0.250412 0.252769 0.751159 Se\n0.249435 0.250110 0.000569 Se\n0.000920 0.502921 0.376124 Se\n0.002216 0.503564 0.871378 Se\n0.500662 0.509970 0.376365 Se\n0.499673 0.499781 0.874525 Se\n0.499557 0.500528 0.125448 Se\n0.000825 0.500179 0.127331 Se\n0.498594 0.489602 0.623226 Se\n0.000537 0.495465 0.623956 Se\n0.749764 0.750323 0.999916 Se\n0.749807 0.748112 0.248860 Se\n0.251131 0.748852 0.000283 Se\n0.250691 0.747715 0.248604 Se\n0.748439 0.748606 0.501727 Se\n0.748627 0.750993 0.751752 Se\n0.251437 0.748663 0.501533 Se\n0.253855 0.748711 0.750264 Se\n0.499514 0.998126 0.127001 Se\n0.500245 0.001095 0.624196 Se\n0.000579 0.998038 0.125832 Se\n0.001451 0.003103 0.621498 Se\n",
"nsites": 55,
"nelements": 2,
"elements": [
"Tm",
"Se"
],
"chemical_system": "Se-Tm",
"density": 7.2217802479317434,
"density_atomic": 0.037303565055502336,
"volume": 1474.3899120142516,
"volume_molar": 16.143606518679707,
"formula_full": "Tm23 Se32",
"formula_reduced": "Tm23Se32",
"formula_anonymous": "A23B32",
"energy": -330.22639879,
"energy_per_atom": -6.004116341636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.12239879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0448709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.872000Z",
"spacegroup": 1
},
{
"id": "mp-1075139",
"created_at": "2022-09-04T14:39:38.129256Z",
"structure_string": "Mg6 Si8\n1.0\n6.512882 0.640930 2.053381\n2.851843 6.832022 -1.597355\n0.022361 0.324880 6.071485\nMg Si\n6 8\ndirect\n0.507284 0.604461 0.196327 Mg\n0.753478 0.551736 0.583590 Mg\n0.154564 0.121030 0.475771 Mg\n0.632611 0.210291 0.342543 Mg\n0.043372 0.572772 0.912644 Mg\n0.249963 0.869442 0.906932 Mg\n0.312420 0.227455 0.029832 Si\n0.884344 0.975438 0.787039 Si\n0.590652 0.892815 0.023457 Si\n0.606248 0.878165 0.425720 Si\n0.943702 0.268283 0.000564 Si\n0.194987 0.478083 0.414052 Si\n0.617801 0.300786 0.801295 Si\n0.008805 0.802604 0.353755 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.330452425126796,
"density_atomic": 0.053029136715011145,
"volume": 264.0058063784578,
"volume_molar": 11.356286624774135,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.96029423,
"energy_per_atom": -3.640021016428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.52829423,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.411000Z",
"spacegroup": 1
},
{
"id": "mp-705778",
"created_at": "2022-09-04T14:39:38.139668Z",
"structure_string": "Mn12 Ag16 O32\n1.0\n8.888845 0.000000 0.000000\n0.077084 9.254929 0.000000\n0.073145 0.025888 9.277910\nMn Ag O\n12 16 32\ndirect\n0.126004 0.833331 0.075589 Mn\n0.341962 0.583991 0.121370 Mn\n0.591654 0.377225 0.167400 Mn\n0.090745 0.626960 0.326758 Mn\n0.838292 0.424470 0.369959 Mn\n0.627723 0.169046 0.413770 Mn\n0.877666 0.666267 0.582620 Mn\n0.665747 0.914820 0.628236 Mn\n0.418687 0.129241 0.668371 Mn\n0.919202 0.869498 0.834471 Mn\n0.168632 0.089194 0.878205 Mn\n0.379257 0.331395 0.921238 Mn\n0.989670 0.160641 0.202400 Ag\n0.298869 0.978579 0.335487 Ag\n0.120361 0.362479 0.616028 Ag\n0.407939 0.502271 0.530143 Ag\n0.789695 0.215294 0.913841 Ag\n0.625509 0.623927 0.871254 Ag\n0.177353 0.601338 0.782626 Ag\n0.265457 0.811973 0.590065 Ag\n0.880803 0.902001 0.345182 Ag\n0.952674 0.476118 0.978188 Ag\n0.673242 0.385187 0.691839 Ag\n0.250677 0.285774 0.340628 Ag\n0.987636 0.106094 0.555749 Ag\n0.490511 0.888618 0.949014 Ag\n0.728604 0.994822 0.110228 Ag\n0.546358 0.741700 0.347170 Ag\n0.912428 0.843167 0.036069 O\n0.154782 0.038704 0.078349 O\n0.337123 0.790681 0.096097 O\n0.118202 0.617946 0.112373 O\n0.369402 0.368835 0.132868 O\n0.551558 0.581918 0.150982 O\n0.802220 0.404409 0.168945 O\n0.598529 0.168897 0.212383 O\n0.105044 0.832765 0.283016 O\n0.301969 0.595825 0.326430 O\n0.050567 0.426007 0.339993 O\n0.867583 0.636408 0.365756 O\n0.613734 0.385708 0.382562 O\n0.839814 0.216058 0.397741 O\n0.655714 0.960325 0.423321 O\n0.416469 0.151981 0.459200 O\n0.091712 0.660062 0.533890 O\n0.867114 0.460135 0.576091 O\n0.665547 0.709494 0.595210 O\n0.888214 0.879368 0.619127 O\n0.638927 0.133383 0.632332 O\n0.454717 0.926009 0.662577 O\n0.206265 0.106541 0.674149 O\n0.415737 0.334044 0.712923 O\n0.911642 0.664779 0.788557 O\n0.705305 0.899609 0.829442 O\n0.959019 0.075374 0.838601 O\n0.140335 0.864623 0.864658 O\n0.390101 0.118603 0.882545 O\n0.167952 0.293984 0.906118 O\n0.362715 0.538861 0.919287 O\n0.595373 0.347161 0.962758 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Mn",
"Ag",
"O"
],
"chemical_system": "Ag-Mn-O",
"density": 6.303014148052537,
"density_atomic": 0.07861088225991078,
"volume": 763.2531053604295,
"volume_molar": 7.660696059979362,
"formula_full": "Mn12 Ag16 O32",
"formula_reduced": "Mn3(AgO2)4",
"formula_anonymous": "A3B4C8",
"energy": -386.03527296,
"energy_per_atom": -6.433921216,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.03527296,
"band_gap": 0.4963999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.002535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.747000Z",
"spacegroup": 1
},
{
"id": "mp-766815",
"created_at": "2022-09-04T14:39:38.153455Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n6.449987 0.000000 0.000000\n0.018036 8.431326 0.000000\n0.042180 0.817983 9.949460\nLi Co P C O\n12 4 4 4 28\ndirect\n0.251447 0.902132 0.612986 Li\n0.256381 0.902468 0.121414 Li\n0.494736 0.723402 0.889444 Li\n0.013372 0.725660 0.365268 Li\n0.485729 0.725444 0.364784 Li\n0.743084 0.657853 0.119125 Li\n0.524144 0.277800 0.620415 Li\n0.974112 0.278639 0.619106 Li\n0.530024 0.278978 0.128181 Li\n0.971114 0.278287 0.128035 Li\n0.749660 0.101575 0.887316 Li\n0.749296 0.090271 0.376417 Li\n0.005206 0.727878 0.888111 Co\n0.748773 0.666555 0.599761 Co\n0.250033 0.332709 0.897676 Co\n0.249089 0.333479 0.394003 Co\n0.247360 0.588519 0.640141 P\n0.253865 0.586932 0.136971 P\n0.752773 0.414461 0.856549 P\n0.749556 0.412136 0.359830 P\n0.753440 0.962671 0.649920 C\n0.753635 0.961432 0.145930 C\n0.245072 0.036170 0.852963 C\n0.250066 0.037153 0.351274 C\n0.749084 0.928249 0.526762 O\n0.231917 0.888447 0.819638 O\n0.758335 0.928253 0.021825 O\n0.757269 0.843249 0.743731 O\n0.250181 0.890535 0.321296 O\n0.752080 0.850843 0.243578 O\n0.061574 0.692373 0.586180 O\n0.436469 0.691568 0.590008 O\n0.060509 0.687203 0.085852 O\n0.439660 0.689526 0.086741 O\n0.756297 0.581906 0.909451 O\n0.240382 0.571062 0.798578 O\n0.749504 0.580613 0.411586 O\n0.247775 0.566916 0.294010 O\n0.751425 0.432116 0.699959 O\n0.249359 0.420387 0.590228 O\n0.749957 0.428950 0.205202 O\n0.250336 0.418196 0.085565 O\n0.938017 0.308159 0.908730 O\n0.562929 0.315599 0.911175 O\n0.561427 0.309899 0.415303 O\n0.936888 0.308714 0.414846 O\n0.258368 0.150464 0.758266 O\n0.751905 0.107304 0.683782 O\n0.251057 0.153012 0.256261 O\n0.246894 0.068747 0.976080 O\n0.749275 0.110959 0.175141 O\n0.249157 0.074148 0.474604 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-O-P",
"density": 2.8816113271624677,
"density_atomic": 0.09610569245285029,
"volume": 541.0709675237118,
"volume_molar": 6.266164476109965,
"formula_full": "Li12 Co4 P4 C4 O28",
"formula_reduced": "Li3CoPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -366.47749844,
"energy_per_atom": -7.047644200769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.68949844,
"band_gap": 2.2665,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9946901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.085000Z",
"spacegroup": 1
},
{
"id": "mp-778614",
"created_at": "2022-09-04T14:39:38.174937Z",
"structure_string": "Li4 Cr2 Ni3 Sn1 P6 O24\n1.0\n8.419752 0.000000 0.000000\n4.005777 7.714192 0.000000\n3.997775 2.560049 7.294408\nLi Cr Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.254019 0.649113 0.850239 Li\n0.707443 0.359754 0.155252 Li\n0.365894 0.150326 0.706415 Li\n0.144509 0.702740 0.363430 Li\n0.989711 0.997336 0.998644 Cr\n0.507789 0.499984 0.500574 Cr\n0.854849 0.855247 0.852075 Ni\n0.646496 0.647578 0.644249 Ni\n0.353525 0.348279 0.351708 Ni\n0.148973 0.148010 0.153372 Sn\n0.749852 0.044798 0.457918 P\n0.445129 0.750723 0.041621 P\n0.056790 0.460816 0.752777 P\n0.942942 0.553709 0.254172 P\n0.561974 0.252680 0.949623 P\n0.253982 0.946074 0.558175 P\n0.895228 0.501957 0.693397 O\n0.695598 0.889553 0.482325 O\n0.945059 0.731951 0.087048 O\n0.453405 0.697000 0.893866 O\n0.978365 0.392480 0.193676 O\n0.748796 0.568705 0.403223 O\n0.751739 0.098558 0.926746 O\n0.552194 0.416607 0.769348 O\n0.817204 0.013805 0.606333 O\n0.403613 0.752979 0.576590 O\n0.903321 0.079271 0.254170 O\n0.601948 0.818589 0.994535 O\n0.401109 0.181212 0.988383 O\n0.099928 0.921839 0.747388 O\n0.592916 0.239928 0.431961 O\n0.191822 0.978271 0.397520 O\n0.428640 0.595325 0.235307 O\n0.239496 0.907819 0.075995 O\n0.254505 0.433040 0.596021 O\n0.041553 0.603414 0.817242 O\n0.527087 0.309594 0.107711 O\n0.078070 0.259577 0.906658 O\n0.314372 0.103837 0.523444 O\n0.100155 0.514522 0.323869 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Cr",
"Ni",
"Sn",
"P",
"O"
],
"chemical_system": "Cr-Li-Ni-O-P-Sn",
"density": 3.492142347811908,
"density_atomic": 0.08442677431052613,
"volume": 473.78335044375723,
"volume_molar": 7.132975065291786,
"formula_full": "Li4 Cr2 Ni3 Sn1 P6 O24",
"formula_reduced": "Li4Cr2Ni3Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -293.58264076,
"energy_per_atom": -7.339566019,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.47364076,
"band_gap": 1.4918,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0009264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.054000Z",
"spacegroup": 1
},
{
"id": "mp-807827",
"created_at": "2022-09-04T14:39:40.025741Z",
"structure_string": "Fe7 O3 F9\n1.0\n5.494668 0.000000 0.000000\n-2.666116 -5.044089 0.000000\n0.078325 2.557649 -8.764371\nFe O F\n7 3 9\ndirect\n0.211817 0.291586 0.071045 Fe\n0.035936 0.712359 0.665047 Fe\n0.477902 0.321195 0.814589 Fe\n0.320509 0.708878 0.431535 Fe\n0.490204 0.722924 0.174244 Fe\n0.949516 0.310901 0.315946 Fe\n0.780046 0.325972 0.585127 Fe\n0.181676 0.481934 0.621496 O\n0.249914 0.781674 0.235053 O\n0.754595 0.800039 0.475675 O\n0.197753 0.189262 0.276936 F\n0.248241 0.807042 0.969345 F\n0.351482 0.178056 0.548305 F\n0.280094 0.477985 0.867917 F\n0.632426 0.485867 0.143247 F\n0.720292 0.201319 0.770511 F\n0.768194 0.182420 0.019738 F\n0.778625 0.833849 0.699711 F\n0.787187 0.480038 0.384484 F\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.169288485636552,
"density_atomic": 0.07821835001141748,
"volume": 242.90975196007818,
"volume_molar": 7.699140622527772,
"formula_full": "Fe7 O3 F9",
"formula_reduced": "Fe7(OF3)3",
"formula_anonymous": "A3B7C9",
"energy": -106.22809206,
"energy_per_atom": -5.5909522136842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.21709206,
"band_gap": 0.3760000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0000769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.904000Z",
"spacegroup": 1
},
{
"id": "mp-766603",
"created_at": "2022-09-04T14:39:38.369287Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n-5.303279 0.000000 0.000000\n-0.057913 -9.028846 0.000000\n2.287118 4.489062 9.984669\nLi Fe B O\n5 8 8 24\ndirect\n0.164406 0.842712 0.658411 Li\n0.352085 0.703792 0.395098 Li\n0.601225 0.952075 0.920969 Li\n0.923740 0.574957 0.163213 Li\n0.671164 0.336707 0.656323 Li\n0.409980 0.737126 0.132609 Fe\n0.095313 0.765093 0.879194 Fe\n0.843739 0.873198 0.384577 Fe\n0.657117 0.654011 0.623736 Fe\n0.357347 0.344537 0.371936 Fe\n0.152232 0.156563 0.630728 Fe\n0.903413 0.219305 0.136540 Fe\n0.595219 0.271380 0.881829 Fe\n0.647382 0.986718 0.634035 B\n0.885785 0.888253 0.121860 B\n0.152424 0.484376 0.628709 B\n0.397604 0.400792 0.129087 B\n0.861531 0.519424 0.375655 B\n0.596175 0.603412 0.870857 B\n0.351858 0.021635 0.383083 B\n0.102105 0.104065 0.877071 B\n0.111808 0.856242 0.072601 O\n0.452229 0.870391 0.343303 O\n0.217650 0.960004 0.862729 O\n0.493362 0.853086 0.614308 O\n0.884948 0.968551 0.598746 O\n0.808757 0.786434 0.176270 O\n0.273727 0.535944 0.141301 O\n0.065998 0.644159 0.672752 O\n0.714681 0.717781 0.837007 O\n0.618787 0.529076 0.411856 O\n0.975641 0.649389 0.367525 O\n0.378510 0.646224 0.920421 O\n0.630460 0.372020 0.077645 O\n0.384890 0.461917 0.582704 O\n0.308106 0.289392 0.171362 O\n0.979692 0.374375 0.344969 O\n0.693120 0.458015 0.853740 O\n0.222920 0.218637 0.848971 O\n0.131698 0.038661 0.433831 O\n0.474321 0.150862 0.376607 O\n0.014075 0.364004 0.634421 O\n0.742024 0.008125 0.107622 O\n0.558372 0.144387 0.686282 O\n0.862923 0.128330 0.913473 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.30634099168219,
"density_atomic": 0.09412437826039484,
"volume": 478.09080741556267,
"volume_molar": 6.398066974041268,
"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -351.88160415,
"energy_per_atom": -7.819591203333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.34560415,
"band_gap": 0.8557999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.0335549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.423000Z",
"spacegroup": 1
},
{
"id": "mp-1305656",
"created_at": "2022-09-04T14:39:38.318998Z",
"structure_string": "Li4 V6 O8 F8\n1.0\n5.059893 -0.047355 -0.020600\n-0.101457 9.747717 3.065678\n-0.024464 0.018727 6.070958\nLi V O F\n4 6 8 8\ndirect\n0.058306 0.543260 0.100985 Li\n0.063860 0.543218 0.602841 Li\n0.975937 0.142198 0.054456 Li\n0.976058 0.141842 0.551602 Li\n0.027783 0.860175 0.447133 V\n0.529672 0.640462 0.797085 V\n0.525693 0.646300 0.302398 V\n0.029057 0.851140 0.949951 V\n0.462760 0.367995 0.190544 V\n0.462908 0.367572 0.691183 V\n0.282359 0.472883 0.888097 O\n0.286755 0.474775 0.387824 O\n0.297133 0.723981 0.006918 O\n0.314114 0.717665 0.534209 O\n0.686237 0.540886 0.091813 O\n0.697036 0.538070 0.614249 O\n0.827294 0.772148 0.749559 O\n0.842162 0.769739 0.234459 O\n0.175247 0.234169 0.258001 F\n0.174039 0.233126 0.756327 F\n0.217649 0.955791 0.653469 F\n0.225365 0.951181 0.145075 F\n0.662753 0.276073 0.986510 F\n0.666802 0.278481 0.485455 F\n0.827167 0.026338 0.358539 F\n0.831692 0.014273 0.869450 F\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.405288838449824,
"density_atomic": 0.08692359357201941,
"volume": 299.11326639364074,
"volume_molar": 6.9280853592533935,
"formula_full": "Li4 V6 O8 F8",
"formula_reduced": "Li2V3(OF)4",
"formula_anonymous": "A2B3C4D4",
"energy": -190.15260645,
"energy_per_atom": -7.313561786538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.76060645,
"band_gap": 1.1647,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.184000Z",
"spacegroup": 1
},
{
"id": "mp-764058",
"created_at": "2022-09-04T14:39:38.286106Z",
"structure_string": "V4 O7 F5\n1.0\n-5.218903 -0.008380 -0.033365\n-2.618266 -4.662840 -0.013343\n0.052665 -2.804404 8.496474\nV O F\n4 7 5\ndirect\n0.790685 0.456575 0.255509 V\n0.487272 0.956851 0.506025 V\n0.311096 0.455828 0.752330 V\n0.041862 0.976723 0.005171 V\n0.938854 0.259305 0.130445 O\n0.541515 0.759111 0.381071 O\n0.402343 0.761996 0.087871 O\n0.401659 0.764410 0.664227 O\n0.585336 0.258278 0.909255 O\n0.442280 0.265904 0.623281 O\n0.080572 0.264368 0.411506 O\n0.897203 0.777132 0.580675 F\n0.895594 0.760499 0.165403 F\n0.573204 0.269327 0.331227 F\n0.035077 0.748640 0.870832 F\n0.075448 0.265054 0.825171 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.3027500127008174,
"density_atomic": 0.07747560588827072,
"volume": 206.51661663768016,
"volume_molar": 7.772950841694175,
"formula_full": "V4 O7 F5",
"formula_reduced": "V4O7F5",
"formula_anonymous": "A4B5C7",
"energy": -121.32481467,
"energy_per_atom": -7.582800916875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.40581467,
"band_gap": 1.6801,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0026419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.989000Z",
"spacegroup": 1
},
{
"id": "mp-778827",
"created_at": "2022-09-04T14:39:38.430721Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.325498 0.000000 0.000000\n0.124375 9.097301 0.000000\n0.375685 0.245956 10.320463\nLi Mn B O\n4 8 8 24\ndirect\n0.839748 0.000700 0.660391 Li\n0.359594 0.513447 0.672445 Li\n0.361161 0.492369 0.161666 Li\n0.153334 0.979563 0.344140 Li\n0.855106 0.317809 0.634695 Mn\n0.853074 0.689950 0.124780 Mn\n0.638103 0.811258 0.872709 Mn\n0.667765 0.164452 0.382623 Mn\n0.336020 0.846928 0.620506 Mn\n0.358051 0.169053 0.134496 Mn\n0.150284 0.340575 0.890514 Mn\n0.153336 0.652215 0.384929 Mn\n0.842648 0.655685 0.636009 B\n0.835043 0.348721 0.134314 B\n0.654846 0.161951 0.872454 B\n0.666383 0.833747 0.371890 B\n0.326831 0.177917 0.631326 B\n0.332956 0.829258 0.124252 B\n0.169365 0.683010 0.875192 B\n0.166854 0.316962 0.373428 B\n0.928488 0.697496 0.935269 O\n0.946432 0.301243 0.449175 O\n0.807121 0.952586 0.398058 O\n0.785042 0.287249 0.821654 O\n0.784420 0.713003 0.309231 O\n0.728347 0.026353 0.839739 O\n0.722918 0.786892 0.683828 O\n0.712293 0.529943 0.632442 O\n0.716383 0.480529 0.124268 O\n0.709010 0.223010 0.181812 O\n0.581190 0.176701 0.591284 O\n0.571656 0.817724 0.062683 O\n0.440957 0.193744 0.951275 O\n0.413883 0.825000 0.412173 O\n0.285768 0.813622 0.834793 O\n0.274176 0.550318 0.855712 O\n0.276534 0.445948 0.344795 O\n0.272461 0.183139 0.324187 O\n0.223049 0.311293 0.676135 O\n0.232341 0.960784 0.155169 O\n0.215044 0.695673 0.156936 O\n0.184480 0.056569 0.622242 O\n0.092648 0.666641 0.591528 O\n0.091008 0.333202 0.095761 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.114300211875186,
"density_atomic": 0.08799960141026675,
"volume": 500.0022647246514,
"volume_molar": 6.843372769296894,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -359.85602809000005,
"energy_per_atom": -8.178546092954546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.02402809,
"band_gap": 0.2502,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0006063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.354000Z",
"spacegroup": 1
},
{
"id": "mp-565518",
"created_at": "2022-09-04T14:39:38.294948Z",
"structure_string": "Na2 V6 Fe6 O24\n1.0\n6.887571 0.000000 0.000000\n-1.719324 8.138683 0.000000\n-2.515712 -3.390755 9.102019\nNa V Fe O\n2 6 6 24\ndirect\n0.981092 0.029270 0.557587 Na\n0.453298 0.986992 0.461119 Na\n0.734582 0.170610 0.262894 V\n0.097129 0.783163 0.130061 V\n0.272587 0.833333 0.738769 V\n0.906792 0.213749 0.876374 V\n0.387429 0.409770 0.670063 V\n0.613847 0.588979 0.330707 V\n0.881955 0.444145 0.605513 Fe\n0.458193 0.291599 0.981696 Fe\n0.121845 0.554551 0.397044 Fe\n0.776107 0.765218 0.798173 Fe\n0.230475 0.231274 0.206784 Fe\n0.547821 0.707582 0.019407 Fe\n0.694338 0.958186 0.174836 O\n0.311805 0.051996 0.823908 O\n0.986536 0.287195 0.261595 O\n0.371546 0.476594 0.349060 O\n0.631224 0.523016 0.660087 O\n0.832962 0.528253 0.413795 O\n0.493268 0.776612 0.825980 O\n0.413573 0.437107 0.856312 O\n0.181354 0.478153 0.578301 O\n0.197114 0.011061 0.235005 O\n0.160196 0.260944 0.015437 O\n0.082697 0.670055 0.251359 O\n0.822728 0.988651 0.772117 O\n0.509858 0.227549 0.169503 O\n0.328289 0.196014 0.579536 O\n0.727205 0.270558 0.958339 O\n0.249727 0.801154 0.554929 O\n0.577398 0.546685 0.142893 O\n0.745555 0.192329 0.441685 O\n0.853665 0.742867 0.988774 O\n0.934608 0.314611 0.754689 O\n0.025414 0.720394 0.742942 O\n0.267059 0.729837 0.045670 O\n0.662119 0.802319 0.418097 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Na",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O-V",
"density": 3.484596585851038,
"density_atomic": 0.07447759377073083,
"volume": 510.2205653552375,
"volume_molar": 8.085842271621106,
"formula_full": "Na2 V6 Fe6 O24",
"formula_reduced": "NaV3(FeO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -307.2096672,
"energy_per_atom": -8.084464926315789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.9856672,
"band_gap": 1.1299,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0001664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.966000Z",
"spacegroup": 1
}
]
}