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=updated_at&page=8",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=6",
"results": [
{
"id": "mp-30213",
"created_at": "2022-09-04T14:39:28.064997Z",
"structure_string": "Sb8 Br4 F60\n1.0\n14.872297 0.000000 0.000000\n0.000000 5.376980 0.000000\n0.000000 0.508598 14.579855\nSb Br F\n8 4 60\ndirect\n0.646534 0.251653 0.013852 Sb\n0.146534 0.748347 0.486148 Sb\n0.353466 0.748347 0.986148 Sb\n0.853466 0.251653 0.513852 Sb\n0.853309 0.534647 0.850621 Sb\n0.353309 0.465353 0.649379 Sb\n0.146691 0.465353 0.149379 Sb\n0.646691 0.534647 0.350621 Sb\n0.651356 0.915254 0.685347 Br\n0.151356 0.084746 0.814653 Br\n0.348644 0.084746 0.314653 Br\n0.848644 0.915254 0.185347 Br\n0.575059 0.045582 0.607277 F\n0.075059 0.954418 0.892723 F\n0.424941 0.954418 0.392723 F\n0.924941 0.045582 0.107277 F\n0.569632 0.789712 0.758504 F\n0.069632 0.210288 0.741496 F\n0.430368 0.210288 0.241496 F\n0.930368 0.789712 0.258504 F\n0.644543 0.635848 0.621737 F\n0.144543 0.364152 0.878263 F\n0.355457 0.364152 0.378263 F\n0.855457 0.635848 0.121737 F\n0.559549 0.668146 0.268774 F\n0.059549 0.331854 0.231226 F\n0.440451 0.331854 0.731226 F\n0.940451 0.668146 0.768774 F\n0.746539 0.697982 0.283674 F\n0.246539 0.302018 0.216326 F\n0.253461 0.302018 0.716326 F\n0.753461 0.697982 0.783674 F\n0.644396 0.810381 0.427414 F\n0.144396 0.189619 0.072586 F\n0.355604 0.189619 0.572586 F\n0.855604 0.810381 0.927414 F\n0.564401 0.355691 0.426747 F\n0.064401 0.644309 0.073253 F\n0.435599 0.644309 0.573253 F\n0.935599 0.355691 0.926747 F\n0.669005 0.250706 0.280798 F\n0.169005 0.749294 0.219202 F\n0.330995 0.749294 0.719202 F\n0.830995 0.250706 0.780798 F\n0.746225 0.398452 0.437278 F\n0.246225 0.601548 0.062722 F\n0.253775 0.601548 0.562722 F\n0.753775 0.398452 0.937278 F\n0.942215 0.105346 0.590298 F\n0.442215 0.894654 0.909702 F\n0.057785 0.894654 0.409702 F\n0.557785 0.105346 0.090298 F\n0.837172 0.534930 0.585152 F\n0.337172 0.465070 0.914848 F\n0.162828 0.465070 0.414848 F\n0.662828 0.534930 0.085152 F\n0.929408 0.422021 0.429315 F\n0.429408 0.577979 0.070685 F\n0.070592 0.577979 0.570685 F\n0.570592 0.422021 0.929315 F\n0.842017 0.976711 0.437641 F\n0.342017 0.023289 0.062359 F\n0.157983 0.023289 0.562359 F\n0.657983 0.976711 0.937641 F\n0.755510 0.096112 0.588725 F\n0.255510 0.903888 0.911275 F\n0.244490 0.903888 0.411275 F\n0.744490 0.096112 0.088725 F\n0.857580 0.197347 0.247001 F\n0.357580 0.802653 0.252999 F\n0.142420 0.802653 0.752999 F\n0.642420 0.197347 0.747001 F\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Sb",
"Br",
"F"
],
"chemical_system": "Br-F-Sb",
"density": 3.4660007533900488,
"density_atomic": 0.06175367683914018,
"volume": 1165.9224791999038,
"volume_molar": 9.751874006930548,
"formula_full": "Sb8 Br4 F60",
"formula_reduced": "Sb2BrF15",
"formula_anonymous": "AB2C15",
"energy": -310.81700909,
"energy_per_atom": -4.316902904027778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.09700909,
"band_gap": 2.97,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0844815,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.472000Z",
"spacegroup": 14
},
{
"id": "mp-1228416",
"created_at": "2022-09-04T14:39:48.435840Z",
"structure_string": "Ba2 Al1 In3\n1.0\n2.625956 6.023010 0.000000\n-2.625956 6.023010 0.000000\n0.000000 5.990987 6.080719\nBa Al In\n2 1 3\ndirect\n0.748884 0.748884 0.800998 Ba\n0.249650 0.249650 0.199859 Ba\n0.572293 0.572293 0.589250 Al\n0.436985 0.436985 0.410636 In\n0.067763 0.067763 0.763315 In\n0.924424 0.924424 0.235943 In\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Al",
"In"
],
"chemical_system": "Al-Ba-In",
"density": 5.577708933488105,
"density_atomic": 0.03119358508744882,
"volume": 192.3472400873276,
"volume_molar": 19.305702576723363,
"formula_full": "Ba2 Al1 In3",
"formula_reduced": "Ba2AlIn3",
"formula_anonymous": "AB2C3",
"energy": -18.27090099,
"energy_per_atom": -3.0451501650000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.27090099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.474000Z",
"spacegroup": 8
},
{
"id": "mp-978842",
"created_at": "2022-09-04T14:39:35.249222Z",
"structure_string": "Sr1 Ca1 O3\n1.0\n4.376349 0.000000 0.000000\n0.000000 4.376349 0.000000\n0.000000 0.000000 4.376349\nSr Ca O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"O"
],
"chemical_system": "Ca-O-Sr",
"density": 3.4807723552883685,
"density_atomic": 0.05965325682714595,
"volume": 83.81772037171805,
"volume_molar": 10.095242205216111,
"formula_full": "Sr1 Ca1 O3",
"formula_reduced": "SrCaO3",
"formula_anonymous": "ABC3",
"energy": -29.43082354,
"energy_per_atom": -5.886164708,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.36982354,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.475000Z",
"spacegroup": 221
},
{
"id": "mp-1213303",
"created_at": "2022-09-04T14:39:23.244475Z",
"structure_string": "Eu10 Si6 O26\n1.0\n4.800657 -8.314981 0.000000\n4.800657 8.314981 0.000000\n0.000000 0.000000 7.083204\nEu Si O\n10 6 26\ndirect\n0.764798 0.758395 0.750000 Eu\n0.235202 0.241605 0.250000 Eu\n0.993597 0.235202 0.750000 Eu\n0.006403 0.764798 0.250000 Eu\n0.241605 0.006403 0.750000 Eu\n0.758395 0.993597 0.250000 Eu\n0.333333 0.666667 0.001499 Eu\n0.666667 0.333333 0.998501 Eu\n0.666667 0.333333 0.501499 Eu\n0.333333 0.666667 0.498501 Eu\n0.599752 0.968290 0.750000 Si\n0.400248 0.031710 0.250000 Si\n0.368538 0.400248 0.750000 Si\n0.631462 0.599752 0.250000 Si\n0.031710 0.631462 0.750000 Si\n0.968290 0.368538 0.250000 Si\n0.401710 0.871603 0.750000 O\n0.598290 0.128397 0.250000 O\n0.469893 0.598290 0.750000 O\n0.530107 0.401710 0.250000 O\n0.128397 0.530107 0.750000 O\n0.871603 0.469893 0.250000 O\n0.656506 0.905720 0.935456 O\n0.343494 0.094280 0.064544 O\n0.249214 0.343494 0.935456 O\n0.343494 0.094280 0.435456 O\n0.750786 0.656506 0.064544 O\n0.656506 0.905720 0.564544 O\n0.094280 0.750786 0.935456 O\n0.750786 0.656506 0.435456 O\n0.905720 0.249214 0.064544 O\n0.249214 0.343494 0.564544 O\n0.905720 0.249214 0.435456 O\n0.094280 0.750786 0.564544 O\n0.837330 0.512742 0.750000 O\n0.162670 0.487258 0.250000 O\n0.675412 0.162670 0.750000 O\n0.324588 0.837330 0.250000 O\n0.487258 0.324588 0.750000 O\n0.512742 0.675412 0.250000 O\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Eu",
"Si",
"O"
],
"chemical_system": "Eu-O-Si",
"density": 6.178762600968711,
"density_atomic": 0.07427242541184215,
"volume": 565.4857743921667,
"volume_molar": 8.108178407541027,
"formula_full": "Eu10 Si6 O26",
"formula_reduced": "Eu5Si3O13",
"formula_anonymous": "A3B5C13",
"energy": -407.3839285900001,
"energy_per_atom": -9.699617347380954,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.52192859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 62.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.479000Z",
"spacegroup": 176
},
{
"id": "mp-1222529",
"created_at": "2022-09-04T14:39:07.387933Z",
"structure_string": "Li16 Ge4 S16\n1.0\n6.191282 0.000000 0.000000\n0.000000 7.813320 0.000000\n0.000000 0.000000 14.167900\nLi Ge S\n16 4 16\ndirect\n0.190167 0.249755 0.573574 Li\n0.309833 0.750245 0.073574 Li\n0.809833 0.749755 0.926426 Li\n0.690167 0.250245 0.426426 Li\n0.808642 0.249846 0.928038 Li\n0.691358 0.750154 0.428038 Li\n0.191358 0.749846 0.571962 Li\n0.308642 0.250154 0.071962 Li\n0.371390 0.001225 0.837589 Li\n0.128610 0.998775 0.337589 Li\n0.628610 0.501225 0.662411 Li\n0.871390 0.498775 0.162411 Li\n0.023080 0.764606 0.748184 Li\n0.476920 0.235394 0.248184 Li\n0.976920 0.264606 0.751816 Li\n0.523080 0.735394 0.251816 Li\n0.649000 0.999047 0.660872 Ge\n0.851000 0.000953 0.160872 Ge\n0.351000 0.499047 0.839128 Ge\n0.149000 0.500953 0.339128 Ge\n0.769832 0.000554 0.811733 S\n0.730168 0.999446 0.311733 S\n0.230168 0.500554 0.688267 S\n0.269832 0.499446 0.188267 S\n0.289104 0.999457 0.664228 S\n0.210896 0.000543 0.164228 S\n0.710896 0.499457 0.835772 S\n0.789104 0.500543 0.335772 S\n0.783098 0.763908 0.593632 S\n0.716902 0.236092 0.093632 S\n0.216902 0.263908 0.906368 S\n0.283098 0.736092 0.406368 S\n0.219976 0.735936 0.906392 S\n0.280024 0.264064 0.406392 S\n0.780024 0.235936 0.593608 S\n0.719976 0.764064 0.093608 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"Ge",
"S"
],
"chemical_system": "Ge-Li-S",
"density": 2.216078830377318,
"density_atomic": 0.052526785111606,
"volume": 685.3646177566206,
"volume_molar": 11.464895000149903,
"formula_full": "Li16 Ge4 S16",
"formula_reduced": "Li4GeS4",
"formula_anonymous": "AB4C4",
"energy": -161.44012779,
"energy_per_atom": -4.484447994166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.39212779,
"band_gap": 2.5203,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.480000Z",
"spacegroup": 19
},
{
"id": "mp-1218698",
"created_at": "2022-09-04T14:39:36.273747Z",
"structure_string": "Sr2 La2 Cr1 Ni1 O8\n1.0\n2.738763 -6.325598 0.000000\n2.738763 6.325598 0.000000\n0.000000 0.000000 5.499074\nSr La Cr Ni O\n2 2 1 1 8\ndirect\n0.855438 0.144562 0.500000 Sr\n0.643826 0.356174 0.000000 Sr\n0.360372 0.639628 0.000000 La\n0.139023 0.860977 0.500000 La\n0.500426 0.499574 0.500000 Cr\n0.997369 0.002631 0.000000 Ni\n0.754317 0.753530 0.247559 O\n0.246470 0.245683 0.752441 O\n0.754317 0.753530 0.752441 O\n0.246470 0.245683 0.247559 O\n0.177406 0.822594 0.000000 O\n0.660739 0.339261 0.500000 O\n0.328671 0.671329 0.500000 O\n0.835156 0.164844 0.000000 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Sr",
"La",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-La-Ni-O-Sr",
"density": 6.028560859859092,
"density_atomic": 0.07347717247470721,
"volume": 190.53536667893925,
"volume_molar": 8.195934270705614,
"formula_full": "Sr2 La2 Cr1 Ni1 O8",
"formula_reduced": "Sr2La2CrNiO8",
"formula_anonymous": "ABC2D2E8",
"energy": -108.88350405,
"energy_per_atom": -7.7773931464285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.84750405,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9987381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.480000Z",
"spacegroup": 38
},
{
"id": "mp-1239060",
"created_at": "2022-09-04T14:39:08.827554Z",
"structure_string": "Li1 Mn1 O1\n1.0\n8.704628 0.000000 0.000000\n0.000000 8.704628 0.000000\n0.000000 0.000000 6.633036\nLi Mn O\n1 1 1\ndirect\n0.000000 0.000000 0.033572 Li\n0.000000 0.000000 0.563251 Mn\n0.000000 0.000000 0.291178 O\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 0.25730817391330796,
"density_atomic": 0.005969094693172125,
"volume": 502.5887767254913,
"volume_molar": 100.88867859457069,
"formula_full": "Li1 Mn1 O1",
"formula_reduced": "LiMnO",
"formula_anonymous": "ABC",
"energy": -17.06801394,
"energy_per_atom": -5.68933798,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.71301394,
"band_gap": 1.3847,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.484000Z",
"spacegroup": 99
},
{
"id": "mp-1201167",
"created_at": "2022-09-04T14:39:39.310335Z",
"structure_string": "Cs4 Zr2 Cu6 F24\n1.0\n7.255041 0.000000 0.000000\n0.000000 7.907239 0.000000\n0.000000 0.754715 10.401202\nCs Zr Cu F\n4 2 6 24\ndirect\n0.750000 0.987769 0.149418 Cs\n0.250000 0.012231 0.850582 Cs\n0.750000 0.447587 0.375680 Cs\n0.250000 0.552413 0.624320 Cs\n0.250000 0.702494 0.239770 Zr\n0.750000 0.297506 0.760230 Zr\n0.250000 0.218595 0.228934 Cu\n0.750000 0.781405 0.771066 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.057126 0.295147 0.105347 F\n0.557126 0.704853 0.894653 F\n0.942874 0.704853 0.894653 F\n0.442874 0.295147 0.105347 F\n0.049675 0.141268 0.342069 F\n0.549675 0.858732 0.657931 F\n0.950325 0.858732 0.657931 F\n0.450325 0.141268 0.342069 F\n0.250000 0.462374 0.325666 F\n0.750000 0.537626 0.674334 F\n0.250000 0.938414 0.146717 F\n0.750000 0.061586 0.853283 F\n0.250000 0.599090 0.035715 F\n0.750000 0.400910 0.964285 F\n0.982698 0.649565 0.172688 F\n0.482698 0.350435 0.827312 F\n0.017302 0.350435 0.827312 F\n0.517302 0.649565 0.172688 F\n0.250000 0.014442 0.561371 F\n0.750000 0.985558 0.438629 F\n0.926261 0.231424 0.616754 F\n0.426261 0.768576 0.383246 F\n0.073739 0.768576 0.383246 F\n0.573739 0.231424 0.616754 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cs",
"Zr",
"Cu",
"F"
],
"chemical_system": "Cs-Cu-F-Zr",
"density": 4.317165696767786,
"density_atomic": 0.06033290447585822,
"volume": 596.689324221166,
"volume_molar": 9.98151972346983,
"formula_full": "Cs4 Zr2 Cu6 F24",
"formula_reduced": "Cs2ZrCu3F12",
"formula_anonymous": "AB2C3D12",
"energy": -190.03449375,
"energy_per_atom": -5.2787359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.94649375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5185244,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.485000Z",
"spacegroup": 11
},
{
"id": "mp-1641494",
"created_at": "2022-09-04T14:39:25.536970Z",
"structure_string": "Li8 Ti2 Co10 O24\n1.0\n2.465458 4.284636 -0.407155\n-2.865982 3.575563 9.792828\n7.398288 -4.260871 0.000365\nLi Ti Co O\n8 2 10 24\ndirect\n0.039865 0.745391 0.201308 Li\n0.532168 0.746746 0.705522 Li\n0.460624 0.254808 0.956114 Li\n0.967815 0.253276 0.458671 Li\n0.532173 0.746724 0.041350 Li\n0.039386 0.745184 0.543860 Li\n0.967816 0.253249 0.794466 Li\n0.460184 0.254612 0.298723 Li\n0.996885 0.000987 0.000471 Ti\n0.503112 0.999013 0.499526 Ti\n0.750027 0.499991 0.749995 Co\n0.249968 0.499980 0.249993 Co\n0.250252 0.500036 0.914547 Co\n0.749590 0.499939 0.415857 Co\n0.750419 0.500102 0.084145 Co\n0.249806 0.499959 0.585445 Co\n0.000399 0.999901 0.666403 Co\n0.499599 0.000075 0.166504 Co\n0.499594 0.000099 0.833596 Co\n0.000395 0.999920 0.333491 Co\n0.403507 0.601321 0.800646 O\n0.909935 0.598772 0.299659 O\n0.589967 0.401300 0.200380 O\n0.096529 0.398668 0.699359 O\n0.824209 0.106612 0.553255 O\n0.322873 0.105834 0.052888 O\n0.177122 0.894168 0.447113 O\n0.675787 0.893387 0.946742 O\n0.310687 0.105274 0.723145 O\n0.808771 0.107063 0.225120 O\n0.189275 0.894713 0.117940 O\n0.691190 0.892937 0.618144 O\n0.808800 0.107067 0.881858 O\n0.310719 0.105284 0.382056 O\n0.691221 0.892934 0.274877 O\n0.189305 0.894727 0.776854 O\n0.125338 0.388600 0.010554 O\n0.599510 0.400095 0.531217 O\n0.600016 0.400008 0.868585 O\n0.125440 0.388479 0.377782 O\n0.374555 0.611506 0.122238 O\n0.900030 0.599969 0.631365 O\n0.900558 0.599883 0.968789 O\n0.374583 0.611409 0.489445 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.4557327330833125,
"density_atomic": 0.10498627576332561,
"volume": 419.1023986715254,
"volume_molar": 5.7361219037580975,
"formula_full": "Li8 Ti2 Co10 O24",
"formula_reduced": "Li4TiCo5O12",
"formula_anonymous": "AB4C5D12",
"energy": -303.0563016,
"energy_per_atom": -6.887643218181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.1883016,
"band_gap": 1.1244,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9979768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.486000Z",
"spacegroup": 12
},
{
"id": "mp-557372",
"created_at": "2022-09-04T14:39:20.478986Z",
"structure_string": "Rb12 Ge24 O54\n1.0\n6.149266 -10.650842 0.000000\n6.149266 10.650842 0.000000\n0.000000 0.000000 10.029835\nRb Ge O\n12 24 54\ndirect\n0.997640 0.662991 0.569293 Rb\n0.662991 0.665351 0.430707 Rb\n0.334649 0.337009 0.930707 Rb\n0.002360 0.337009 0.430707 Rb\n0.337009 0.002360 0.069293 Rb\n0.997640 0.334649 0.069293 Rb\n0.665351 0.002360 0.569293 Rb\n0.665351 0.662991 0.069293 Rb\n0.662991 0.997640 0.930707 Rb\n0.002360 0.665351 0.930707 Rb\n0.334649 0.997640 0.430707 Rb\n0.337009 0.334649 0.569293 Rb\n0.000000 0.178042 0.750000 Ge\n0.333655 0.484213 0.221568 Ge\n0.849442 0.333655 0.778432 Ge\n0.333655 0.849442 0.721568 Ge\n0.515787 0.666345 0.721568 Ge\n0.150558 0.484213 0.721568 Ge\n0.178042 0.178042 0.250000 Ge\n0.150558 0.666345 0.221568 Ge\n0.666667 0.333333 0.029363 Ge\n0.666345 0.515787 0.778432 Ge\n0.484213 0.333655 0.278432 Ge\n0.000000 0.821958 0.250000 Ge\n0.333333 0.666667 0.970637 Ge\n0.821958 0.000000 0.250000 Ge\n0.484213 0.150558 0.778432 Ge\n0.666345 0.150558 0.278432 Ge\n0.000000 0.000000 0.500000 Ge\n0.333333 0.666667 0.470637 Ge\n0.821958 0.821958 0.750000 Ge\n0.178042 0.000000 0.750000 Ge\n0.000000 0.000000 0.000000 Ge\n0.515787 0.849442 0.221568 Ge\n0.849442 0.515787 0.278432 Ge\n0.666667 0.333333 0.529363 Ge\n0.672769 0.881912 0.179711 O\n0.423546 0.609912 0.577419 O\n0.000000 0.528531 0.250000 O\n0.609912 0.186367 0.422581 O\n0.077633 0.148626 0.387393 O\n0.271957 0.517823 0.362318 O\n0.471469 0.000000 0.750000 O\n0.813633 0.390088 0.922581 O\n0.482177 0.728043 0.862318 O\n0.471469 0.471469 0.250000 O\n0.728043 0.245866 0.137682 O\n0.609912 0.423546 0.922581 O\n0.186367 0.576454 0.577419 O\n0.327231 0.209142 0.320289 O\n0.528531 0.528531 0.750000 O\n0.790858 0.118088 0.320289 O\n0.390088 0.813633 0.577419 O\n0.148626 0.077633 0.112607 O\n0.327231 0.118088 0.820289 O\n0.929007 0.077633 0.612607 O\n0.118088 0.327231 0.679711 O\n0.576454 0.186367 0.922581 O\n0.754134 0.482177 0.137682 O\n0.482177 0.754134 0.362318 O\n0.576454 0.390088 0.422581 O\n0.245866 0.728043 0.362318 O\n0.271957 0.754134 0.862318 O\n0.423546 0.813633 0.077419 O\n0.929007 0.851374 0.112607 O\n0.790858 0.672769 0.820289 O\n0.077633 0.929007 0.887393 O\n0.922367 0.851374 0.612607 O\n0.390088 0.576454 0.077419 O\n0.813633 0.423546 0.422581 O\n0.517823 0.245866 0.637682 O\n0.209142 0.327231 0.179711 O\n0.881912 0.672769 0.320289 O\n0.517823 0.271957 0.137682 O\n0.528531 0.000000 0.250000 O\n0.118088 0.790858 0.179711 O\n0.922367 0.070993 0.112607 O\n0.209142 0.881912 0.679711 O\n0.070993 0.148626 0.887393 O\n0.851374 0.929007 0.387393 O\n0.148626 0.070993 0.612607 O\n0.851374 0.922367 0.887393 O\n0.070993 0.922367 0.387393 O\n0.000000 0.471469 0.750000 O\n0.728043 0.482177 0.637682 O\n0.245866 0.517823 0.862318 O\n0.881912 0.209142 0.820289 O\n0.754134 0.271957 0.637682 O\n0.672769 0.790858 0.679711 O\n0.186367 0.609912 0.077419 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Rb",
"Ge",
"O"
],
"chemical_system": "Ge-O-Rb",
"density": 4.5917312369755745,
"density_atomic": 0.0685033015828624,
"volume": 1313.8052899703664,
"volume_molar": 8.791022652704626,
"formula_full": "Rb12 Ge24 O54",
"formula_reduced": "Rb2Ge4O9",
"formula_anonymous": "A2B4C9",
"energy": -580.76222748,
"energy_per_atom": -6.452913638666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.66422748,
"band_gap": 2.862,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0259077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.490000Z",
"spacegroup": 165
},
{
"id": "mp-760285",
"created_at": "2022-09-04T14:39:24.525688Z",
"structure_string": "Mn8 Cr12 O48\n1.0\n9.085574 0.000000 0.000000\n0.000000 8.753061 0.000000\n0.000000 8.272325 12.452585\nMn Cr O\n8 12 48\ndirect\n0.970432 0.367989 0.884706 Mn\n0.470432 0.632011 0.615294 Mn\n0.032187 0.870177 0.382346 Mn\n0.532187 0.129823 0.117654 Mn\n0.467813 0.870177 0.882346 Mn\n0.967813 0.129823 0.617654 Mn\n0.529568 0.367989 0.384706 Mn\n0.029568 0.632011 0.115294 Mn\n0.750102 0.552623 0.490028 Cr\n0.624161 0.257943 0.854983 Cr\n0.886247 0.967603 0.146612 Cr\n0.124161 0.742057 0.645017 Cr\n0.386247 0.032397 0.353388 Cr\n0.250102 0.447377 0.009972 Cr\n0.749898 0.552623 0.990028 Cr\n0.613753 0.967603 0.646612 Cr\n0.875839 0.257943 0.354983 Cr\n0.113753 0.032397 0.853388 Cr\n0.375839 0.742057 0.145017 Cr\n0.249898 0.447377 0.509972 Cr\n0.128830 0.611747 0.448061 O\n0.106293 0.170120 0.897759 O\n0.333919 0.460442 0.605638 O\n0.424479 0.875307 0.184919 O\n0.631241 0.525835 0.583790 O\n0.810212 0.282686 0.841496 O\n0.577890 0.152210 0.985067 O\n0.000634 0.880568 0.252342 O\n0.714672 0.982264 0.181668 O\n0.835531 0.754526 0.434399 O\n0.538578 0.455925 0.781298 O\n0.038578 0.544075 0.718702 O\n0.938756 0.176194 0.052114 O\n0.438756 0.823806 0.447886 O\n0.335531 0.245474 0.065601 O\n0.214672 0.017736 0.318332 O\n0.077890 0.847790 0.514933 O\n0.500634 0.119432 0.247658 O\n0.310212 0.717314 0.658504 O\n0.131241 0.474165 0.916210 O\n0.833919 0.539558 0.894362 O\n0.606293 0.829880 0.602241 O\n0.924479 0.124693 0.315081 O\n0.628830 0.388253 0.051939 O\n0.371170 0.611747 0.948061 O\n0.075521 0.875307 0.684919 O\n0.393707 0.170120 0.397759 O\n0.166081 0.460442 0.105638 O\n0.868759 0.525835 0.083790 O\n0.689788 0.282686 0.341496 O\n0.499366 0.880568 0.752342 O\n0.922110 0.152210 0.485067 O\n0.785328 0.982264 0.681668 O\n0.664469 0.754526 0.934399 O\n0.561244 0.176194 0.552114 O\n0.061244 0.823806 0.947886 O\n0.961422 0.455925 0.281298 O\n0.461422 0.544075 0.218702 O\n0.164469 0.245474 0.565601 O\n0.285328 0.017736 0.818332 O\n0.999366 0.119432 0.747658 O\n0.422110 0.847790 0.014933 O\n0.189788 0.717314 0.158504 O\n0.368759 0.474165 0.416210 O\n0.575521 0.124693 0.815081 O\n0.666081 0.539558 0.394362 O\n0.893707 0.829880 0.102241 O\n0.871170 0.388253 0.551939 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 3.0709114057743134,
"density_atomic": 0.06866526062607137,
"volume": 990.3115400712718,
"volume_molar": 8.770287486119969,
"formula_full": "Mn8 Cr12 O48",
"formula_reduced": "Mn2Cr3O12",
"formula_anonymous": "A2B3C12",
"energy": -542.87177947,
"energy_per_atom": -7.983408521617647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.56377947,
"band_gap": 0.6347,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.498000Z",
"spacegroup": 14
},
{
"id": "mp-32023",
"created_at": "2022-09-04T14:39:09.997228Z",
"structure_string": "Li2 Mn4 P6 O24\n1.0\n2.604296 3.947644 0.000000\n-2.604296 3.947644 0.000000\n0.000000 0.680959 19.289691\nLi Mn P O\n2 4 6 24\ndirect\n0.998529 0.998529 0.838187 Li\n0.001471 0.001471 0.161813 Li\n0.001159 0.001159 0.331285 Mn\n0.998841 0.998841 0.668715 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.343964 0.343964 0.412538 P\n0.656036 0.656036 0.587462 P\n0.346810 0.346810 0.745156 P\n0.653190 0.653190 0.254844 P\n0.649669 0.649669 0.922857 P\n0.350331 0.350331 0.077143 P\n0.767752 0.767752 0.318378 O\n0.289877 0.774840 0.927638 O\n0.775518 0.292839 0.261293 O\n0.257602 0.257602 0.815665 O\n0.782610 0.293740 0.588040 O\n0.240384 0.240384 0.481308 O\n0.762522 0.762522 0.651403 O\n0.237478 0.237478 0.348597 O\n0.759616 0.759616 0.518692 O\n0.225160 0.710123 0.072362 O\n0.259887 0.259887 0.148224 O\n0.293740 0.782610 0.588040 O\n0.765101 0.765101 0.985433 O\n0.234899 0.234899 0.014567 O\n0.707161 0.224482 0.738707 O\n0.232248 0.232248 0.681622 O\n0.706260 0.217390 0.411960 O\n0.742398 0.742398 0.184335 O\n0.740113 0.740113 0.851776 O\n0.224482 0.707161 0.738707 O\n0.217390 0.706260 0.411960 O\n0.710123 0.225160 0.072362 O\n0.292839 0.775518 0.261293 O\n0.774840 0.289877 0.927638 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.3638067518692885,
"density_atomic": 0.090765103978767,
"volume": 396.62820205022416,
"volume_molar": 6.634863505922697,
"formula_full": "Li2 Mn4 P6 O24",
"formula_reduced": "LiMn2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -275.23975381,
"energy_per_atom": -7.645548716944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.07975381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.6738012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.500000Z",
"spacegroup": 12
}
]
}