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=-energy_per_atom&page=10199",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10197",
"results": [
{
"id": "mp-9381",
"created_at": "2022-09-04T14:40:16.749807Z",
"structure_string": "Zr6 Fe1 Te2\n1.0\n3.923958 -6.796495 0.000000\n3.923958 6.796495 0.000000\n0.000000 0.000000 3.603935\nZr Fe Te\n6 1 2\ndirect\n0.760083 0.760083 0.500000 Zr\n0.000000 0.597513 0.000000 Zr\n0.239917 0.000000 0.500000 Zr\n0.000000 0.239917 0.500000 Zr\n0.597513 0.000000 0.000000 Zr\n0.402487 0.402487 0.000000 Zr\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.500000 Te\n0.333333 0.666667 0.500000 Te\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Te"
],
"chemical_system": "Fe-Te-Zr",
"density": 7.415098832556212,
"density_atomic": 0.04681943971900527,
"volume": 192.22784497240914,
"volume_molar": 12.862479337947846,
"formula_full": "Zr6 Fe1 Te2",
"formula_reduced": "Zr6FeTe2",
"formula_anonymous": "AB2C6",
"energy": -71.64641053999999,
"energy_per_atom": -7.960712282222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.80241054,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042667,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.609000Z",
"spacegroup": 189
},
{
"id": "mp-1254209",
"created_at": "2022-09-04T14:43:05.265251Z",
"structure_string": "Ca6 Fe4 Si8 O28\n1.0\n3.876974 8.611486 0.000000\n-3.876974 8.611486 0.000000\n0.000000 5.726674 8.414458\nCa Fe Si O\n6 4 8 28\ndirect\n0.234000 0.162400 0.539986 Ca\n0.837600 0.766000 0.960014 Ca\n0.162400 0.234000 0.039986 Ca\n0.652546 0.347454 0.250000 Ca\n0.766000 0.837600 0.460014 Ca\n0.347454 0.652546 0.750000 Ca\n0.208313 0.791687 0.250000 Fe\n0.791687 0.208313 0.750000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.114877 0.534204 0.654151 Si\n0.534204 0.114877 0.154151 Si\n0.215822 0.532358 0.146772 Si\n0.532358 0.215822 0.646772 Si\n0.465796 0.885123 0.845849 Si\n0.784178 0.467642 0.853228 Si\n0.467642 0.784178 0.353228 Si\n0.885123 0.465796 0.345849 Si\n0.290848 0.876150 0.502959 O\n0.894050 0.962633 0.724648 O\n0.647390 0.459343 0.810110 O\n0.962633 0.894050 0.224648 O\n0.928895 0.267013 0.494525 O\n0.502349 0.051197 0.816768 O\n0.459343 0.647390 0.310110 O\n0.732987 0.071105 0.005475 O\n0.497651 0.948803 0.183232 O\n0.672412 0.658256 0.408576 O\n0.105950 0.037367 0.275352 O\n0.071105 0.732987 0.505475 O\n0.948803 0.497651 0.683232 O\n0.876150 0.290848 0.002959 O\n0.658256 0.672412 0.908576 O\n0.267013 0.928895 0.994525 O\n0.470177 0.894314 0.681025 O\n0.327588 0.341744 0.591424 O\n0.105686 0.529823 0.818975 O\n0.341744 0.327588 0.091424 O\n0.051197 0.502349 0.316768 O\n0.037367 0.105950 0.775352 O\n0.894314 0.470177 0.181025 O\n0.352610 0.540657 0.189890 O\n0.529823 0.105686 0.318975 O\n0.540657 0.352610 0.689890 O\n0.123850 0.709152 0.997041 O\n0.709152 0.123850 0.497041 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-O-Si",
"density": 3.358901086268978,
"density_atomic": 0.08187111415503048,
"volume": 561.8587272782776,
"volume_molar": 7.355635528052694,
"formula_full": "Ca6 Fe4 Si8 O28",
"formula_reduced": "Ca3Fe2(Si2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -366.19301029,
"energy_per_atom": -7.960717615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.93301029,
"band_gap": 2.2344,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0010394,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.229000Z",
"spacegroup": 15
},
{
"id": "mp-1047928",
"created_at": "2022-09-04T14:39:24.268021Z",
"structure_string": "Mn6 P6 O26\n1.0\n6.218143 0.000000 0.000000\n0.000000 7.436184 0.000000\n0.000000 1.718983 10.328137\nMn P O\n6 6 26\ndirect\n0.250000 0.631863 0.196811 Mn\n0.750000 0.368137 0.803189 Mn\n0.250000 0.234319 0.447434 Mn\n0.500000 0.000000 0.000000 Mn\n0.750000 0.765681 0.552566 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.786777 0.473717 P\n0.750000 0.213223 0.526283 P\n0.250000 0.260609 0.768222 P\n0.750000 0.739391 0.231778 P\n0.750000 0.693358 0.883281 P\n0.250000 0.306642 0.116719 P\n0.750000 0.648419 0.741220 O\n0.553599 0.259310 0.435241 O\n0.250000 0.197333 0.637524 O\n0.544995 0.797348 0.910998 O\n0.750000 0.351607 0.623062 O\n0.750000 0.125380 0.899840 O\n0.250000 0.648393 0.376938 O\n0.044995 0.202652 0.089002 O\n0.250000 0.981100 0.400149 O\n0.750000 0.018900 0.599851 O\n0.054469 0.372264 0.797299 O\n0.250000 0.874620 0.100160 O\n0.554469 0.627736 0.202701 O\n0.750000 0.491358 0.953490 O\n0.750000 0.802667 0.362476 O\n0.455005 0.202652 0.089002 O\n0.946401 0.259310 0.435241 O\n0.446401 0.740690 0.564759 O\n0.445531 0.372264 0.797299 O\n0.250000 0.351581 0.258780 O\n0.750000 0.920171 0.121798 O\n0.250000 0.079829 0.878202 O\n0.945531 0.627736 0.202701 O\n0.955005 0.797348 0.910998 O\n0.053599 0.740690 0.564759 O\n0.250000 0.508642 0.046510 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.238756262618118,
"density_atomic": 0.07957025938206135,
"volume": 477.565365440632,
"volume_molar": 7.568331191537698,
"formula_full": "Mn6 P6 O26",
"formula_reduced": "Mn3P3O13",
"formula_anonymous": "A3B3C13",
"energy": -302.50961519,
"energy_per_atom": -7.960779347105262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.63961519,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.000191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.635000Z",
"spacegroup": 11
},
{
"id": "mp-777347",
"created_at": "2022-09-04T14:41:32.984972Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.219899 0.000000 0.000000\n0.092043 9.114382 0.000000\n0.098107 0.121166 10.193356\nLi Fe B O\n3 8 8 24\ndirect\n0.149305 0.172998 0.658247 Li\n0.186785 0.169729 0.169749 Li\n0.334001 0.325933 0.905431 Li\n0.165860 0.826858 0.632144 Fe\n0.188934 0.508280 0.131502 Fe\n0.320424 0.988910 0.879267 Fe\n0.337192 0.662870 0.376848 Fe\n0.652803 0.352186 0.621274 Fe\n0.671306 0.995246 0.123676 Fe\n0.814623 0.162232 0.383967 Fe\n0.833250 0.501726 0.878990 Fe\n0.150074 0.497798 0.630003 B\n0.166895 0.839386 0.135491 B\n0.329300 0.993953 0.377523 B\n0.339201 0.659418 0.872352 B\n0.666552 0.002144 0.628885 B\n0.676042 0.321870 0.118605 B\n0.841688 0.500275 0.373996 B\n0.824826 0.174572 0.879493 B\n0.098003 0.506898 0.335874 O\n0.087215 0.168467 0.861940 O\n0.214104 0.783848 0.824283 O\n0.247022 0.863742 0.434604 O\n0.167657 0.111904 0.360261 O\n0.196719 0.537828 0.915822 O\n0.280245 0.367786 0.631342 O\n0.304784 0.964996 0.093374 O\n0.256219 0.626638 0.576967 O\n0.300496 0.717875 0.180821 O\n0.413422 0.322454 0.108451 O\n0.402847 0.002590 0.660274 O\n0.582017 0.005279 0.331734 O\n0.597668 0.655074 0.880888 O\n0.687989 0.301847 0.841990 O\n0.746371 0.364603 0.415946 O\n0.686607 0.620198 0.373194 O\n0.686563 0.058988 0.933512 O\n0.826864 0.435210 0.074058 O\n0.818384 0.882147 0.640473 O\n0.777469 0.134547 0.581867 O\n0.805089 0.195997 0.172795 O\n0.908180 0.843885 0.130227 O\n0.904743 0.505298 0.683262 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.211971049613992,
"density_atomic": 0.08866698413866618,
"volume": 484.96066960789324,
"volume_molar": 6.791863756843226,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.31789805,
"energy_per_atom": -7.96088135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.78189805,
"band_gap": 1.3934,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.9986638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.961000Z",
"spacegroup": 1
},
{
"id": "mp-673070",
"created_at": "2022-09-04T14:41:29.988457Z",
"structure_string": "Li2 Nb2 P4 O16\n1.0\n7.786058 0.000000 0.000000\n0.000000 5.202573 0.000000\n0.000000 0.533518 7.831045\nLi Nb P O\n2 2 4 16\ndirect\n0.119882 0.339279 0.170914 Li\n0.619882 0.660721 0.829086 Li\n0.008833 0.749706 0.745733 Nb\n0.508833 0.250294 0.254267 Nb\n0.311607 0.790412 0.047703 P\n0.811607 0.209588 0.952297 P\n0.689967 0.716080 0.458878 P\n0.189967 0.283920 0.541122 P\n0.685017 0.474960 0.347246 O\n0.935725 0.180841 0.094975 O\n0.377972 0.236341 0.478347 O\n0.624889 0.273755 0.017205 O\n0.855289 0.447110 0.821572 O\n0.065252 0.308692 0.399317 O\n0.565252 0.691308 0.600683 O\n0.185017 0.525040 0.652754 O\n0.355289 0.552890 0.178428 O\n0.877972 0.763659 0.521653 O\n0.124889 0.726245 0.982795 O\n0.310028 0.036291 0.153683 O\n0.810028 0.963709 0.846317 O\n0.141334 0.054814 0.676386 O\n0.435725 0.819159 0.905025 O\n0.641334 0.945186 0.323614 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Nb",
"P",
"O"
],
"chemical_system": "Li-Nb-O-P",
"density": 3.033940832543308,
"density_atomic": 0.0756581477636713,
"volume": 317.21633042045016,
"volume_molar": 7.9596724715109195,
"formula_full": "Li2 Nb2 P4 O16",
"formula_reduced": "LiNb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -191.06196053,
"energy_per_atom": -7.960915022083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.06996053,
"band_gap": 2.2718000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.799000Z",
"spacegroup": 4
},
{
"id": "mp-1227822",
"created_at": "2022-09-04T14:45:07.190701Z",
"structure_string": "Ba2 Si4 N4 O4\n1.0\n0.000000 0.000000 4.883459\n0.000000 5.388295 0.000000\n-7.277597 2.694147 0.000000\nBa Si N O\n2 4 4 4\ndirect\n0.225951 0.244435 0.000000 Ba\n0.725951 0.755565 0.000000 Ba\n0.770803 0.538571 0.599554 Si\n0.270803 0.861875 0.599554 Si\n0.270803 0.461429 0.400446 Si\n0.770803 0.138125 0.400446 Si\n0.623518 0.408414 0.443474 N\n0.123518 0.148112 0.443474 N\n0.623518 0.851888 0.556526 N\n0.123518 0.591586 0.556526 N\n0.720804 0.353974 0.813567 O\n0.220804 0.832458 0.813567 O\n0.220804 0.646026 0.186433 O\n0.720804 0.167542 0.186433 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Si",
"N",
"O"
],
"chemical_system": "Ba-N-O-Si",
"density": 4.396505470552735,
"density_atomic": 0.07310736358320019,
"volume": 191.4991775632455,
"volume_molar": 8.237392876500701,
"formula_full": "Ba2 Si4 N4 O4",
"formula_reduced": "BaSi2(NO)2",
"formula_anonymous": "AB2C2D2",
"energy": -111.45360708,
"energy_per_atom": -7.960971934285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.26160708,
"band_gap": 2.9885,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.608000Z",
"spacegroup": 36
},
{
"id": "mp-556257",
"created_at": "2022-09-04T14:41:03.655300Z",
"structure_string": "Si48 O96\n1.0\n0.000000 11.004041 11.004041\n11.004041 0.000000 11.004041\n11.004041 11.004041 0.000000\nSi O\n48 96\ndirect\n0.505343 0.330381 0.864474 Si\n0.669619 0.135526 0.494657 Si\n0.005343 0.364474 0.830381 Si\n0.994657 0.700198 0.635526 Si\n0.635526 0.700198 0.169619 Si\n0.200198 0.494657 0.135526 Si\n0.799802 0.864474 0.330381 Si\n0.669619 0.494657 0.200198 Si\n0.135526 0.200198 0.494657 Si\n0.830381 0.364474 0.299802 Si\n0.864474 0.505343 0.330381 Si\n0.830381 0.005343 0.364474 Si\n0.299802 0.830381 0.364474 Si\n0.505343 0.864474 0.799802 Si\n0.169619 0.635526 0.700198 Si\n0.299802 0.005343 0.830381 Si\n0.135526 0.494657 0.669619 Si\n0.864474 0.330381 0.799802 Si\n0.700198 0.635526 0.994657 Si\n0.799802 0.330381 0.505343 Si\n0.994657 0.169619 0.700198 Si\n0.005343 0.299802 0.364474 Si\n0.669619 0.200198 0.135526 Si\n0.364474 0.830381 0.005343 Si\n0.799802 0.505343 0.864474 Si\n0.135526 0.669619 0.200198 Si\n0.830381 0.299802 0.005343 Si\n0.330381 0.505343 0.799802 Si\n0.635526 0.169619 0.994657 Si\n0.169619 0.700198 0.994657 Si\n0.700198 0.169619 0.635526 Si\n0.994657 0.635526 0.169619 Si\n0.700198 0.994657 0.169619 Si\n0.200198 0.669619 0.494657 Si\n0.330381 0.799802 0.864474 Si\n0.169619 0.994657 0.635526 Si\n0.364474 0.299802 0.830381 Si\n0.494657 0.135526 0.200198 Si\n0.494657 0.200198 0.669619 Si\n0.299802 0.364474 0.005343 Si\n0.505343 0.799802 0.330381 Si\n0.494657 0.669619 0.135526 Si\n0.005343 0.830381 0.299802 Si\n0.864474 0.799802 0.505343 Si\n0.200198 0.135526 0.669619 Si\n0.330381 0.864474 0.505343 Si\n0.635526 0.994657 0.700198 Si\n0.364474 0.005343 0.299802 Si\n0.519778 0.743471 0.160134 O\n0.123575 0.376425 0.750000 O\n0.076617 0.160134 0.743471 O\n0.480222 0.839866 0.923383 O\n0.250000 0.123575 0.750000 O\n0.576617 0.019778 0.243471 O\n0.123575 0.250000 0.376425 O\n0.423383 0.339866 0.980222 O\n0.839866 0.256529 0.923383 O\n0.923383 0.480222 0.839866 O\n0.876425 0.750000 0.623575 O\n0.756529 0.980222 0.339866 O\n0.750000 0.123575 0.376425 O\n0.423383 0.980222 0.756529 O\n0.250000 0.876425 0.623575 O\n0.209909 0.209909 0.540091 O\n0.660134 0.243471 0.019778 O\n0.959909 0.290091 0.290091 O\n0.040091 0.709909 0.709909 O\n0.209909 0.540091 0.540091 O\n0.290091 0.959909 0.290091 O\n0.243471 0.576617 0.019778 O\n0.243471 0.019778 0.660134 O\n0.959909 0.959909 0.290091 O\n0.290091 0.959909 0.959909 O\n0.459909 0.790091 0.459909 O\n0.980222 0.339866 0.756529 O\n0.459909 0.790091 0.790091 O\n0.750000 0.623575 0.876425 O\n0.876425 0.623575 0.250000 O\n0.750000 0.250000 0.123575 O\n0.790091 0.790091 0.459909 O\n0.376425 0.250000 0.750000 O\n0.980222 0.423383 0.339866 O\n0.519778 0.076617 0.743471 O\n0.959909 0.290091 0.959909 O\n0.743471 0.519778 0.076617 O\n0.076617 0.743471 0.519778 O\n0.209909 0.540091 0.209909 O\n0.660134 0.576617 0.243471 O\n0.623575 0.250000 0.876425 O\n0.980222 0.756529 0.423383 O\n0.790091 0.459909 0.790091 O\n0.750000 0.250000 0.623575 O\n0.623575 0.876425 0.750000 O\n0.480222 0.256529 0.839866 O\n0.709909 0.709909 0.040091 O\n0.160134 0.519778 0.743471 O\n0.160134 0.076617 0.519778 O\n0.019778 0.243471 0.576617 O\n0.339866 0.756529 0.980222 O\n0.743471 0.160134 0.519778 O\n0.076617 0.519778 0.160134 O\n0.743471 0.076617 0.160134 O\n0.709909 0.040091 0.040091 O\n0.756529 0.423383 0.980222 O\n0.160134 0.743471 0.076617 O\n0.376425 0.123575 0.250000 O\n0.756529 0.339866 0.423383 O\n0.040091 0.040091 0.709909 O\n0.839866 0.923383 0.480222 O\n0.243471 0.660134 0.576617 O\n0.250000 0.750000 0.876425 O\n0.250000 0.376425 0.123575 O\n0.540091 0.540091 0.209909 O\n0.019778 0.660134 0.243471 O\n0.459909 0.459909 0.790091 O\n0.339866 0.423383 0.756529 O\n0.256529 0.480222 0.923383 O\n0.339866 0.980222 0.423383 O\n0.480222 0.923383 0.256529 O\n0.576617 0.660134 0.019778 O\n0.540091 0.209909 0.540091 O\n0.660134 0.019778 0.576617 O\n0.709909 0.040091 0.709909 O\n0.290091 0.290091 0.959909 O\n0.123575 0.750000 0.250000 O\n0.839866 0.480222 0.256529 O\n0.923383 0.256529 0.480222 O\n0.250000 0.750000 0.376425 O\n0.423383 0.756529 0.339866 O\n0.790091 0.459909 0.459909 O\n0.876425 0.250000 0.750000 O\n0.256529 0.839866 0.480222 O\n0.019778 0.576617 0.660134 O\n0.923383 0.839866 0.256529 O\n0.519778 0.160134 0.076617 O\n0.376425 0.750000 0.123575 O\n0.750000 0.376425 0.250000 O\n0.540091 0.209909 0.209909 O\n0.256529 0.923383 0.839866 O\n0.623575 0.750000 0.250000 O\n0.040091 0.709909 0.040091 O\n0.750000 0.876425 0.250000 O\n0.250000 0.623575 0.750000 O\n0.576617 0.243471 0.660134 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.797068970772596,
"density_atomic": 0.05403509220126133,
"volume": 2664.9348438909233,
"volume_molar": 11.14486996259706,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1146.38326068,
"energy_per_atom": -7.9609948658333325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1080.43126068,
"band_gap": 3.6123,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0310326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.194000Z",
"spacegroup": 228
},
{
"id": "mp-758080",
"created_at": "2022-09-04T14:39:10.850719Z",
"structure_string": "Li4 V4 C8 O24\n1.0\n7.707551 0.000000 0.000000\n-2.079435 7.679992 0.000000\n-1.932663 -2.162945 8.019926\nLi V C O\n4 4 8 24\ndirect\n0.701116 0.666251 0.505413 Li\n0.018746 0.217092 0.841429 Li\n0.981254 0.782908 0.158571 Li\n0.298884 0.333749 0.494587 Li\n0.260766 0.720775 0.444305 V\n0.529944 0.792912 0.955101 V\n0.470056 0.207088 0.044899 V\n0.739234 0.279225 0.555695 V\n0.261924 0.992420 0.758008 C\n0.680480 0.941223 0.704580 C\n0.156256 0.530689 0.729832 C\n0.377326 0.538517 0.230043 C\n0.622674 0.461483 0.769957 C\n0.843744 0.469311 0.270168 C\n0.319520 0.058777 0.295420 C\n0.738076 0.007580 0.241992 C\n0.212012 0.920577 0.324095 O\n0.168059 0.882467 0.618638 O\n0.413839 0.977700 0.854981 O\n0.543403 0.824143 0.584005 O\n0.393400 0.705747 0.239783 O\n0.773674 0.863358 0.176129 O\n0.726438 0.915914 0.851708 O\n0.993116 0.590788 0.269888 O\n0.204078 0.529278 0.593010 O\n0.256789 0.645386 0.868607 O\n0.312708 0.479475 0.345049 O\n0.423581 0.443094 0.119508 O\n0.576419 0.556906 0.880492 O\n0.687292 0.520525 0.654951 O\n0.743211 0.354614 0.131393 O\n0.795922 0.470722 0.406990 O\n0.006884 0.409212 0.730112 O\n0.273562 0.084086 0.148292 O\n0.226326 0.136642 0.823871 O\n0.606600 0.294253 0.760217 O\n0.456597 0.175857 0.415995 O\n0.586161 0.022300 0.145019 O\n0.831941 0.117533 0.381362 O\n0.787988 0.079423 0.675905 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.4890764364468536,
"density_atomic": 0.0842582540212817,
"volume": 474.7309384063064,
"volume_molar": 7.147241335524168,
"formula_full": "Li4 V4 C8 O24",
"formula_reduced": "LiV(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -318.44046788,
"energy_per_atom": -7.961011697000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.15246788,
"band_gap": 2.3653,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.015000Z",
"spacegroup": 2
},
{
"id": "mp-771303",
"created_at": "2022-09-04T14:39:41.436278Z",
"structure_string": "Li4 Mn4 B8 O20\n1.0\n9.475102 0.000000 0.000000\n0.000000 6.492951 0.000000\n0.000000 1.885536 6.471952\nLi Mn B O\n4 4 8 20\ndirect\n0.812427 0.799563 0.754907 Li\n0.687573 0.299563 0.754907 Li\n0.312427 0.700437 0.245093 Li\n0.187573 0.200437 0.245093 Li\n0.438932 0.681905 0.819394 Mn\n0.061068 0.181905 0.819394 Mn\n0.938932 0.818095 0.180606 Mn\n0.561068 0.318095 0.180606 Mn\n0.131208 0.706166 0.859220 B\n0.368792 0.206166 0.859220 B\n0.047596 0.722638 0.505798 B\n0.547596 0.777362 0.494202 B\n0.452404 0.222638 0.505798 B\n0.952404 0.277362 0.494202 B\n0.631208 0.793834 0.140780 B\n0.868792 0.293834 0.140780 B\n0.757372 0.824374 0.042490 O\n0.018152 0.818774 0.909085 O\n0.742628 0.324374 0.042490 O\n0.481848 0.318774 0.909085 O\n0.112676 0.620891 0.691213 O\n0.618704 0.743993 0.679256 O\n0.387324 0.120891 0.691213 O\n0.908002 0.782658 0.480310 O\n0.881296 0.243993 0.679256 O\n0.408002 0.717342 0.519690 O\n0.591998 0.282658 0.480310 O\n0.118704 0.756007 0.320744 O\n0.091998 0.217342 0.519690 O\n0.612676 0.879109 0.308787 O\n0.381296 0.256007 0.320744 O\n0.887324 0.379109 0.308787 O\n0.518152 0.681226 0.090915 O\n0.257372 0.675626 0.957510 O\n0.981848 0.181226 0.090915 O\n0.242628 0.175626 0.957510 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.727472282973817,
"density_atomic": 0.09041514723597323,
"volume": 398.1633730689406,
"volume_molar": 6.6605441058265376,
"formula_full": "Li4 Mn4 B8 O20",
"formula_reduced": "LiMnB2O5",
"formula_anonymous": "ABC2D5",
"energy": -286.59650467,
"energy_per_atom": -7.961014018611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.18450467,
"band_gap": 1.7142,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.002045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.778000Z",
"spacegroup": 14
},
{
"id": "mp-767447",
"created_at": "2022-09-04T14:43:37.042833Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n4.784172 0.000003 -0.000131\n0.000005 6.224593 0.000572\n-0.000299 0.000928 10.310945\nLi V Si O\n4 4 4 16\ndirect\n0.020049 0.006035 0.213714 Li\n0.480011 0.006038 0.713697 Li\n0.519969 0.506207 0.286289 Li\n0.979988 0.506204 0.786294 Li\n0.499913 0.256464 0.000094 V\n0.000033 0.756667 0.499860 V\n0.999804 0.256577 0.500135 V\n0.500084 0.756430 0.999924 V\n0.081407 0.506700 0.087922 Si\n0.418593 0.506620 0.587957 Si\n0.581264 0.006709 0.412083 Si\n0.918694 0.006746 0.912049 Si\n0.239809 0.506583 0.940880 O\n0.260260 0.506557 0.440870 O\n0.739830 0.006561 0.559106 O\n0.760264 0.006482 0.059110 O\n0.236920 0.006678 0.419629 O\n0.263019 0.006581 0.919612 O\n0.737065 0.506564 0.080390 O\n0.762920 0.506644 0.580425 O\n0.222159 0.287063 0.148372 O\n0.222359 0.725953 0.148323 O\n0.277776 0.725957 0.648300 O\n0.277830 0.287140 0.648393 O\n0.722194 0.787178 0.351614 O\n0.722250 0.226146 0.351684 O\n0.777724 0.226101 0.851717 O\n0.777812 0.787219 0.851559 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.2440274984755733,
"density_atomic": 0.09118886706229473,
"volume": 307.055026584244,
"volume_molar": 6.604030682699497,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.90879404,
"energy_per_atom": -7.961028358571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.11679404,
"band_gap": 1.9330000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.767000Z",
"spacegroup": 62
},
{
"id": "mp-1220540",
"created_at": "2022-09-04T14:41:24.387429Z",
"structure_string": "Nd4 Fe2 Ni2 O12\n1.0\n5.657758 0.000000 0.000000\n0.000000 5.440621 0.000000\n0.000000 5.420726 7.762787\nNd Fe Ni O\n4 2 2 12\ndirect\n0.940924 0.236325 0.750482 Nd\n0.440924 0.763675 0.749518 Nd\n0.059076 0.763675 0.249518 Nd\n0.559076 0.236325 0.250482 Nd\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.521672 0.337458 0.747823 O\n0.021672 0.662542 0.752177 O\n0.478328 0.662542 0.252177 O\n0.978328 0.337458 0.247823 O\n0.699032 0.163095 0.544396 O\n0.199032 0.836905 0.955604 O\n0.293658 0.254224 0.045408 O\n0.793658 0.745776 0.454592 O\n0.300968 0.836905 0.455604 O\n0.800968 0.163095 0.044396 O\n0.706342 0.745776 0.954592 O\n0.206342 0.254224 0.545408 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Nd",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Nd-Ni-O",
"density": 6.935623187130647,
"density_atomic": 0.08369884883225734,
"volume": 238.95191246993647,
"volume_molar": 7.195010258825784,
"formula_full": "Nd4 Fe2 Ni2 O12",
"formula_reduced": "Nd2FeNiO6",
"formula_anonymous": "ABC2D6",
"energy": -159.22061184,
"energy_per_atom": -7.961030592,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.38261184,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.081000Z",
"spacegroup": 14
},
{
"id": "mp-1234432",
"created_at": "2022-09-04T14:46:42.512322Z",
"structure_string": "Ca1 Si6 O12\n1.0\n4.863044 1.144355 1.970016\n4.062104 8.937185 2.109394\n0.365160 -0.303349 7.679319\nCa Si O\n1 6 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.469209 0.309825 0.293967 Si\n0.265089 0.170060 0.059694 Si\n0.530791 0.690175 0.706033 Si\n0.734911 0.829940 0.940306 Si\n0.086986 0.292518 0.720615 Si\n0.913014 0.707482 0.279385 Si\n0.722429 0.490215 0.742712 O\n0.042116 0.147895 0.756888 O\n0.277571 0.509785 0.257288 O\n0.957884 0.852105 0.243112 O\n0.372152 0.274745 0.514002 O\n0.221809 0.291745 0.883324 O\n0.103667 0.796674 0.805054 O\n0.600339 0.781682 0.821758 O\n0.896333 0.203325 0.194946 O\n0.399661 0.218318 0.178242 O\n0.778191 0.708255 0.116676 O\n0.627848 0.725255 0.485998 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.268728366516887,
"density_atomic": 0.06480277782270033,
"volume": 293.19730786824886,
"volume_molar": 9.293028728608686,
"formula_full": "Ca1 Si6 O12",
"formula_reduced": "Ca(SiO2)6",
"formula_anonymous": "AB6C12",
"energy": -151.260127,
"energy_per_atom": -7.961059315789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.016127,
"band_gap": 3.7324,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.204000Z",
"spacegroup": 2
}
]
}