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=-formation_energy_per_atom&page=12135",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12133",
"results": [
{
"id": "mp-560909",
"created_at": "2022-09-04T14:44:43.510652Z",
"structure_string": "Na2 Li2 Yb4 F16\n1.0\n4.261600 -5.000237 0.000000\n4.261600 5.000237 0.000000\n0.000000 0.000000 7.308690\nNa Li Yb F\n2 2 4 16\ndirect\n0.331014 0.331014 0.750000 Na\n0.668986 0.668986 0.250000 Na\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.066167 0.439552 0.250000 Yb\n0.933833 0.560448 0.750000 Yb\n0.439552 0.066167 0.250000 Yb\n0.560448 0.933833 0.750000 Yb\n0.415946 0.415946 0.250000 F\n0.584054 0.584054 0.750000 F\n0.065055 0.338836 0.546615 F\n0.934945 0.661164 0.453385 F\n0.306441 0.724640 0.250000 F\n0.275360 0.693559 0.750000 F\n0.338836 0.065055 0.953385 F\n0.661164 0.934945 0.453385 F\n0.693559 0.275360 0.750000 F\n0.661164 0.934945 0.046615 F\n0.065055 0.338836 0.953385 F\n0.912283 0.912283 0.750000 F\n0.934945 0.661164 0.046615 F\n0.724640 0.306441 0.250000 F\n0.338836 0.065055 0.546615 F\n0.087717 0.087717 0.250000 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Li",
"Yb",
"F"
],
"chemical_system": "F-Li-Na-Yb",
"density": 5.629613195536671,
"density_atomic": 0.07705102692436458,
"volume": 311.4818965821061,
"volume_molar": 7.815782605871692,
"formula_full": "Na2 Li2 Yb4 F16",
"formula_reduced": "NaLiYb2F8",
"formula_anonymous": "ABC2D8",
"energy": -121.84453969999998,
"energy_per_atom": -5.076855820833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.4525397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.002173,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.030000Z",
"spacegroup": 63
},
{
"id": "mp-1019717",
"created_at": "2022-09-04T14:44:43.083609Z",
"structure_string": "Cs4 B4 S12 O44\n1.0\n11.720398 0.000000 0.000000\n0.000000 8.479231 0.000000\n0.000000 2.458105 10.470787\nCs B S O\n4 4 12 44\ndirect\n0.630734 0.442510 0.242173 Cs\n0.130734 0.057490 0.757827 Cs\n0.369266 0.557490 0.757827 Cs\n0.869266 0.942510 0.242173 Cs\n0.222019 0.563485 0.323223 B\n0.722019 0.936515 0.676777 B\n0.777981 0.436515 0.676777 B\n0.277981 0.063485 0.323223 B\n0.337455 0.295642 0.453346 S\n0.837455 0.204358 0.546654 S\n0.662545 0.704358 0.546654 S\n0.162545 0.795642 0.453346 S\n0.522765 0.049307 0.765077 S\n0.022765 0.450693 0.234923 S\n0.477235 0.950693 0.234923 S\n0.977235 0.549307 0.765077 S\n0.659657 0.801682 0.922884 S\n0.159657 0.698318 0.077116 S\n0.340343 0.198318 0.077116 S\n0.840343 0.301682 0.922884 S\n0.456644 0.258663 0.447986 O\n0.956644 0.241337 0.552014 O\n0.543356 0.741337 0.552014 O\n0.043356 0.758663 0.447986 O\n0.710596 0.676489 0.430480 O\n0.210596 0.823511 0.569520 O\n0.289404 0.323511 0.569520 O\n0.789404 0.176489 0.430480 O\n0.484465 0.782042 0.237396 O\n0.984465 0.717958 0.762604 O\n0.515535 0.217958 0.762604 O\n0.015535 0.282042 0.237396 O\n0.578561 0.044833 0.234790 O\n0.078561 0.455167 0.765210 O\n0.421439 0.955167 0.765210 O\n0.921439 0.544833 0.234790 O\n0.577553 0.677350 0.919371 O\n0.077553 0.822650 0.080629 O\n0.422447 0.322650 0.080629 O\n0.922447 0.177350 0.919371 O\n0.725563 0.793854 0.036102 O\n0.225563 0.706146 0.963898 O\n0.274437 0.206146 0.963898 O\n0.774437 0.293854 0.036102 O\n0.315211 0.444069 0.338705 O\n0.815211 0.055931 0.661295 O\n0.684789 0.555931 0.661295 O\n0.184789 0.944069 0.338705 O\n0.763097 0.342815 0.579467 O\n0.263097 0.157185 0.420533 O\n0.236903 0.657185 0.420533 O\n0.736903 0.842815 0.579467 O\n0.607512 0.015521 0.665122 O\n0.107512 0.484479 0.334878 O\n0.392488 0.984479 0.334878 O\n0.892488 0.515521 0.665122 O\n0.739919 0.830136 0.806801 O\n0.239919 0.669864 0.193199 O\n0.260081 0.169864 0.193199 O\n0.760081 0.330136 0.806801 O\n0.594086 0.976639 0.900879 O\n0.094086 0.523361 0.099121 O\n0.405914 0.023361 0.099121 O\n0.905914 0.476639 0.900879 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cs",
"B",
"S",
"O"
],
"chemical_system": "B-Cs-O-S",
"density": 2.654757912611815,
"density_atomic": 0.06150378199614173,
"volume": 1040.5864147348673,
"volume_molar": 9.791496660120483,
"formula_full": "Cs4 B4 S12 O44",
"formula_reduced": "CsBS3O11",
"formula_anonymous": "ABC3D11",
"energy": -426.80652462,
"energy_per_atom": -6.6688519471875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.57852462,
"band_gap": 5.5961,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.79e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.258000Z",
"spacegroup": 14
},
{
"id": "mp-756651",
"created_at": "2022-09-04T14:44:43.201951Z",
"structure_string": "Li6 Mn2 P2 C2 O14\n1.0\n6.518242 0.000000 0.000000\n0.000000 4.911029 0.000000\n0.000000 0.653863 8.589821\nLi Mn P C O\n6 2 2 2 14\ndirect\n0.264725 0.775336 0.105596 Li\n0.485975 0.235164 0.288921 Li\n0.737206 0.776550 0.356199 Li\n0.237206 0.223450 0.643801 Li\n0.985975 0.764836 0.711079 Li\n0.764725 0.224664 0.894404 Li\n0.998864 0.256334 0.265139 Mn\n0.498864 0.743666 0.734861 Mn\n0.248405 0.720484 0.406789 P\n0.748405 0.279516 0.593211 P\n0.759614 0.705811 0.042876 C\n0.259614 0.294189 0.957124 C\n0.762788 0.958304 0.068459 O\n0.247700 0.368773 0.101534 O\n0.764576 0.515127 0.156054 O\n0.057153 0.826056 0.310874 O\n0.435721 0.825187 0.309923 O\n0.746215 0.182188 0.426042 O\n0.241058 0.400717 0.419618 O\n0.741058 0.599283 0.580382 O\n0.246215 0.817812 0.573958 O\n0.935721 0.174813 0.690077 O\n0.557153 0.173944 0.689126 O\n0.264576 0.484873 0.843946 O\n0.747700 0.631227 0.898466 O\n0.262788 0.041696 0.931541 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7868740947400408,
"density_atomic": 0.09455538236219885,
"volume": 274.9711264495317,
"volume_molar": 6.368903186210919,
"formula_full": "Li6 Mn2 P2 C2 O14",
"formula_reduced": "Li3MnPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -185.7692406,
"energy_per_atom": -7.144970792307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.8152406,
"band_gap": 3.7926,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0004536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.674000Z",
"spacegroup": 4
},
{
"id": "mp-1778883",
"created_at": "2022-09-04T14:44:43.250498Z",
"structure_string": "Mg2 Fe2 F8\n1.0\n4.630204 0.006530 -2.141608\n-0.974546 4.508806 -2.124611\n0.087932 0.134196 6.283653\nMg Fe F\n2 2 8\ndirect\n0.252607 0.248922 0.499107 Mg\n0.751058 0.748758 0.498996 Mg\n0.997188 0.503156 0.000563 Fe\n0.497128 0.996355 0.998155 Fe\n0.914883 0.405449 0.263264 F\n0.658675 0.145839 0.734971 F\n0.089187 0.597060 0.740297 F\n0.157779 0.092351 0.732860 F\n0.348762 0.850725 0.264110 F\n0.414407 0.349409 0.262243 F\n0.846441 0.902464 0.258966 F\n0.586944 0.645642 0.735724 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"F"
],
"chemical_system": "F-Fe-Mg",
"density": 3.8794443788051853,
"density_atomic": 0.08977335560086076,
"volume": 133.66995050683994,
"volume_molar": 6.708160477786863,
"formula_full": "Mg2 Fe2 F8",
"formula_reduced": "MgFeF4",
"formula_anonymous": "ABC4",
"energy": -72.43666684,
"energy_per_atom": -6.036388903333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.22866684,
"band_gap": 3.8646,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.498000Z",
"spacegroup": 5
},
{
"id": "mp-777652",
"created_at": "2022-09-04T14:44:43.402605Z",
"structure_string": "Li4 Fe3 Si3 O12\n1.0\n1.835764 -2.448252 3.060159\n-0.075736 7.592250 9.180457\n-3.615490 -2.703433 3.065841\nLi Fe Si O\n4 3 3 12\ndirect\n0.330275 0.420298 0.917924 Li\n0.001814 0.246383 0.748694 Li\n0.330678 0.918146 0.422951 Li\n0.005183 0.748523 0.243754 Li\n0.670948 0.833326 0.833299 Fe\n0.001884 0.502701 0.489172 Fe\n0.327152 0.163989 0.177444 Fe\n0.332953 0.666593 0.663788 Si\n0.670323 0.333325 0.333256 Si\n0.996569 0.000053 0.002905 Si\n0.193142 0.113775 0.916009 O\n0.556372 0.552895 0.750763 O\n0.980432 0.711114 0.916076 O\n0.301627 0.371359 0.584610 O\n0.940825 0.955596 0.750644 O\n0.560769 0.775100 0.557578 O\n0.231956 0.632972 0.422105 O\n0.226831 0.891568 0.109058 O\n0.897426 0.227033 0.440614 O\n0.620271 0.033669 0.244711 O\n0.898409 0.439629 0.225919 O\n0.590827 0.295288 0.082060 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.087485411989596,
"density_atomic": 0.08674657050851722,
"volume": 253.61233154271991,
"volume_molar": 6.942223450100215,
"formula_full": "Li4 Fe3 Si3 O12",
"formula_reduced": "Li4Fe3(SiO4)3",
"formula_anonymous": "A3B3C4D12",
"energy": -162.3144324,
"energy_per_atom": -7.377928745454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.3024324,
"band_gap": 0.0098000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0001456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.251000Z",
"spacegroup": 5
},
{
"id": "mp-1516802",
"created_at": "2022-09-04T14:44:43.480767Z",
"structure_string": "Ca1 Nb1 V1 Sn1 O6\n1.0\n-0.000000 -3.996459 -3.996459\n3.996459 -0.000000 -3.996459\n3.996459 -3.996459 0.000000\nCa Nb V Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 -0.000000 Nb\n0.500000 0.500000 0.500000 V\n0.750000 0.750000 0.750000 Sn\n0.749226 0.250774 0.250774 O\n0.250774 0.749226 0.749226 O\n0.749226 0.250774 0.749226 O\n0.250774 0.749226 0.250774 O\n0.749226 0.749226 0.250774 O\n0.250774 0.250774 0.749226 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Nb",
"V",
"Sn",
"O"
],
"chemical_system": "Ca-Nb-O-Sn-V",
"density": 5.185199611326668,
"density_atomic": 0.0783328483556262,
"volume": 127.66036483954508,
"volume_molar": 7.687886865366953,
"formula_full": "Ca1 Nb1 V1 Sn1 O6",
"formula_reduced": "CaNbVSnO6",
"formula_anonymous": "ABCDE6",
"energy": -80.71085053000002,
"energy_per_atom": -8.071085053000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.88885053,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.866000Z",
"spacegroup": 216
},
{
"id": "mp-771326",
"created_at": "2022-09-04T14:44:43.636889Z",
"structure_string": "Nb1 Fe5 P6 O24\n1.0\n7.397418 -4.358875 0.000000\n7.397418 4.358875 0.000000\n4.828982 0.000000 7.099473\nNb Fe P O\n1 5 6 24\ndirect\n0.857835 0.857835 0.857835 Nb\n0.004435 0.004435 0.004435 Fe\n0.356823 0.356823 0.356823 Fe\n0.500755 0.500755 0.500755 Fe\n0.145376 0.145376 0.145376 Fe\n0.642810 0.642810 0.642810 Fe\n0.746776 0.045192 0.450713 P\n0.045192 0.450713 0.746776 P\n0.450713 0.746776 0.045192 P\n0.538327 0.255621 0.956728 P\n0.956728 0.538327 0.255621 P\n0.255621 0.956728 0.538327 P\n0.888597 0.496748 0.681052 O\n0.496748 0.681052 0.888597 O\n0.681052 0.888597 0.496748 O\n0.909213 0.060278 0.260208 O\n0.818073 0.992613 0.614847 O\n0.591724 0.239891 0.445860 O\n0.060278 0.260208 0.909213 O\n0.239891 0.445860 0.591724 O\n0.389487 0.180475 0.997994 O\n0.445860 0.591724 0.239891 O\n0.739412 0.093116 0.937095 O\n0.997994 0.389487 0.180475 O\n0.992613 0.614847 0.818073 O\n0.260208 0.909213 0.060278 O\n0.558236 0.409748 0.759704 O\n0.614847 0.818073 0.992613 O\n0.759704 0.558236 0.409748 O\n0.937095 0.739412 0.093116 O\n0.409748 0.759704 0.558236 O\n0.180475 0.997994 0.389487 O\n0.093116 0.937095 0.739412 O\n0.315365 0.113330 0.505542 O\n0.505542 0.315365 0.113330 O\n0.113330 0.505542 0.315365 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Nb",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Nb-O-P",
"density": 3.4164153917889433,
"density_atomic": 0.07863064146509845,
"volume": 457.83678384436445,
"volume_molar": 7.6587709928234915,
"formula_full": "Nb1 Fe5 P6 O24",
"formula_reduced": "NbFe5(PO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -291.85362618,
"energy_per_atom": -8.107045171666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.08562618,
"band_gap": 1.9188,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 22.999186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.567000Z",
"spacegroup": 146
},
{
"id": "mp-1245080",
"created_at": "2022-09-04T14:44:43.654985Z",
"structure_string": "Al40 O60\n1.0\n10.544121 0.497213 0.088255\n0.494078 10.379433 -0.141820\n0.090308 -0.141637 10.341239\nAl O\n40 60\ndirect\n0.978894 0.244574 0.608921 Al\n0.592440 0.631066 0.376108 Al\n0.217745 0.262054 0.182982 Al\n0.251993 0.505273 0.978394 Al\n0.572198 0.634562 0.637095 Al\n0.912898 0.347710 0.137369 Al\n0.204481 0.996007 0.922062 Al\n0.172236 0.688931 0.252377 Al\n0.934266 0.867140 0.868267 Al\n0.858823 0.710041 0.330229 Al\n0.001983 0.474425 0.768472 Al\n0.481093 0.878518 0.455634 Al\n0.994616 0.628139 0.064456 Al\n0.291907 0.548369 0.449762 Al\n0.797860 0.043388 0.258999 Al\n0.597274 0.314085 0.674138 Al\n0.384906 0.867950 0.752442 Al\n0.490935 0.967536 0.020658 Al\n0.374846 0.454462 0.672305 Al\n0.691187 0.174195 0.058389 Al\n0.434565 0.455702 0.197751 Al\n0.188121 0.972298 0.599165 Al\n0.232545 0.242286 0.478153 Al\n0.637255 0.800129 0.204026 Al\n0.771962 0.466318 0.946201 Al\n0.037834 0.729547 0.552953 Al\n0.796880 0.827330 0.638293 Al\n0.351344 0.150858 0.738664 Al\n0.003108 0.069267 0.097876 Al\n0.662360 0.096044 0.520752 Al\n0.966821 0.987145 0.446046 Al\n0.481493 0.142226 0.281684 Al\n0.118574 0.290843 0.915372 Al\n0.265668 0.992440 0.226407 Al\n0.638915 0.033229 0.785320 Al\n0.831014 0.534323 0.592440 Al\n0.962125 0.393950 0.386583 Al\n0.488910 0.575617 0.885680 Al\n0.718100 0.748298 0.915707 Al\n0.688570 0.378622 0.398231 Al\n0.997760 0.234179 0.023232 O\n0.588965 0.088272 0.958061 O\n0.428895 0.018174 0.176157 O\n0.883945 0.805700 0.478694 O\n0.757037 0.899948 0.839904 O\n0.103757 0.878091 0.492555 O\n0.735604 0.326823 0.025434 O\n0.063203 0.355311 0.237073 O\n0.229648 0.840293 0.246493 O\n0.680751 0.958010 0.620515 O\n0.292040 0.392616 0.525274 O\n0.232541 0.154400 0.862625 O\n0.740735 0.677817 0.687882 O\n0.049117 0.303315 0.750004 O\n0.805966 0.076567 0.431635 O\n0.040298 0.958046 0.956871 O\n0.394434 0.292773 0.226053 O\n0.327408 0.533394 0.822399 O\n0.980004 0.028257 0.270792 O\n0.431704 0.289460 0.714655 O\n0.262475 0.127443 0.597127 O\n0.094802 0.480053 0.903703 O\n0.410880 0.583179 0.563910 O\n0.853529 0.356759 0.550043 O\n0.147627 0.642765 0.436957 O\n0.609484 0.833019 0.039232 O\n0.165514 0.628894 0.077225 O\n0.011608 0.077987 0.589287 O\n0.992987 0.701207 0.225169 O\n0.181603 0.083704 0.104259 O\n0.998382 0.579959 0.641083 O\n0.831433 0.073995 0.088380 O\n0.522725 0.044693 0.426170 O\n0.312693 0.556618 0.280503 O\n0.560655 0.477754 0.734194 O\n0.073094 0.297453 0.478385 O\n0.891972 0.730865 0.959317 O\n0.890782 0.500757 0.064592 O\n0.651787 0.597781 0.943839 O\n0.213034 0.917037 0.760906 O\n0.717888 0.653385 0.261313 O\n0.563429 0.471130 0.303380 O\n0.959067 0.825589 0.703983 O\n0.610569 0.271285 0.501174 O\n0.236741 0.341584 0.033970 O\n0.469413 0.017628 0.755860 O\n0.259021 0.145389 0.330041 O\n0.761585 0.881815 0.261589 O\n0.827088 0.339782 0.291744 O\n0.670603 0.523175 0.507301 O\n0.499958 0.782773 0.301537 O\n0.899088 0.558844 0.421095 O\n0.425367 0.514876 0.036732 O\n0.688217 0.176867 0.718686 O\n0.358988 0.910563 0.944537 O\n0.584671 0.749868 0.512768 O\n0.355668 0.881688 0.570848 O\n0.837767 0.464847 0.790040 O\n0.641337 0.155122 0.225058 O\n0.490592 0.724054 0.781732 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.99952049621819,
"density_atomic": 0.08858036669912055,
"volume": 1128.9183340103832,
"volume_molar": 6.7985051139552235,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -771.6562447900001,
"energy_per_atom": -7.7165624479,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -730.43624479,
"band_gap": 3.6482,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0102692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.812000Z",
"spacegroup": 1
},
{
"id": "mp-758642",
"created_at": "2022-09-04T14:44:43.812429Z",
"structure_string": "Li2 Mn6 P12 O40\n1.0\n5.104819 -6.668189 0.000000\n5.104819 6.668189 0.000000\n0.000000 0.000000 12.012638\nLi Mn P O\n2 6 12 40\ndirect\n0.569048 0.569048 0.000000 Li\n0.430952 0.430952 0.500000 Li\n0.141350 0.141350 0.500000 Mn\n0.706363 0.293637 0.250000 Mn\n0.761730 0.238270 0.750000 Mn\n0.293637 0.706363 0.750000 Mn\n0.238270 0.761730 0.250000 Mn\n0.858650 0.858650 0.000000 Mn\n0.094545 0.368243 0.179709 P\n0.368243 0.094545 0.820291 P\n0.190127 0.315636 0.723106 P\n0.315636 0.190127 0.276894 P\n0.151641 0.735862 0.512663 P\n0.735862 0.151641 0.487337 P\n0.848359 0.264138 0.012663 P\n0.264138 0.848359 0.987337 P\n0.809873 0.684364 0.223106 P\n0.684364 0.809873 0.776894 P\n0.905455 0.631757 0.679709 P\n0.631757 0.905455 0.320291 P\n0.175656 0.214653 0.187486 O\n0.214653 0.175656 0.812514 O\n0.034606 0.365603 0.052939 O\n0.365603 0.034606 0.947061 O\n0.286174 0.300222 0.616610 O\n0.300222 0.286174 0.383390 O\n0.671208 0.055347 0.243091 O\n0.055347 0.671208 0.756909 O\n0.477928 0.268953 0.215760 O\n0.268953 0.477928 0.784240 O\n0.993315 0.725269 0.201990 O\n0.725269 0.993315 0.798010 O\n0.228634 0.522390 0.198449 O\n0.522390 0.228634 0.801551 O\n0.165504 0.672345 0.395275 O\n0.672345 0.165504 0.604725 O\n0.085226 0.838145 0.973688 O\n0.838145 0.085226 0.026312 O\n0.271150 0.672288 0.589034 O\n0.672288 0.271150 0.410966 O\n0.728850 0.327712 0.089034 O\n0.327712 0.728850 0.910966 O\n0.914774 0.161855 0.473688 O\n0.161855 0.914774 0.526312 O\n0.834496 0.327655 0.895275 O\n0.327655 0.834496 0.104725 O\n0.771366 0.477610 0.698449 O\n0.477610 0.771366 0.301551 O\n0.006685 0.274731 0.701990 O\n0.274731 0.006685 0.298010 O\n0.522072 0.731047 0.715760 O\n0.731047 0.522072 0.284240 O\n0.944653 0.328792 0.256909 O\n0.328792 0.944653 0.743091 O\n0.713826 0.699778 0.116610 O\n0.699778 0.713826 0.883390 O\n0.965394 0.634397 0.552939 O\n0.634397 0.965394 0.447061 O\n0.824344 0.785347 0.687486 O\n0.785347 0.824344 0.312514 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.751608834890085,
"density_atomic": 0.07336596192056688,
"volume": 817.817942126375,
"volume_molar": 8.20835793923094,
"formula_full": "Li2 Mn6 P12 O40",
"formula_reduced": "LiMn3(P3O10)2",
"formula_anonymous": "AB3C6D20",
"energy": -470.57750175,
"energy_per_atom": -7.8429583625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.08950175,
"band_gap": 0.2458,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9987102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.465000Z",
"spacegroup": 20
},
{
"id": "mp-22785",
"created_at": "2022-09-04T14:44:43.250711Z",
"structure_string": "Sm4 Mn4 B16\n1.0\n3.471748 0.000000 0.000000\n0.000000 5.977302 0.000000\n0.000000 0.000000 11.562628\nSm Mn B\n4 4 16\ndirect\n0.000000 0.375420 0.650623 Sm\n0.000000 0.624580 0.349377 Sm\n0.000000 0.875420 0.849377 Sm\n0.000000 0.124580 0.150623 Sm\n0.000000 0.374219 0.916900 Mn\n0.000000 0.625781 0.083100 Mn\n0.000000 0.874219 0.583100 Mn\n0.000000 0.125781 0.416900 Mn\n0.500000 0.025270 0.689193 B\n0.500000 0.974730 0.310807 B\n0.500000 0.525270 0.810807 B\n0.500000 0.474730 0.189193 B\n0.500000 0.388788 0.045528 B\n0.500000 0.611212 0.954472 B\n0.500000 0.888788 0.454472 B\n0.500000 0.111212 0.545528 B\n0.500000 0.277348 0.317526 B\n0.500000 0.722652 0.682474 B\n0.500000 0.777348 0.182474 B\n0.500000 0.222652 0.817526 B\n0.500000 0.359368 0.467465 B\n0.500000 0.640632 0.532535 B\n0.500000 0.859368 0.032535 B\n0.500000 0.140632 0.967465 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sm",
"Mn",
"B"
],
"chemical_system": "B-Mn-Sm",
"density": 6.880167474902084,
"density_atomic": 0.10002332683925393,
"volume": 239.94402864213924,
"volume_molar": 6.020736312518476,
"formula_full": "Sm4 Mn4 B16",
"formula_reduced": "SmMnB4",
"formula_anonymous": "ABC4",
"energy": -176.07068389,
"energy_per_atom": -7.336278495416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.07068389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.344000Z",
"spacegroup": 55
},
{
"id": "mp-555433",
"created_at": "2022-09-04T14:44:43.400979Z",
"structure_string": "Na4 Yb4 C4 O12 F8\n1.0\n6.715269 0.000000 0.000000\n0.000000 6.825474 0.000000\n0.000000 0.000000 9.422164\nNa Yb C O F\n4 4 4 12 8\ndirect\n0.185529 0.250000 0.229121 Na\n0.685529 0.250000 0.270879 Na\n0.814471 0.750000 0.770879 Na\n0.314471 0.750000 0.729121 Na\n0.505702 0.750000 0.061112 Yb\n0.005702 0.750000 0.438888 Yb\n0.994298 0.250000 0.561112 Yb\n0.494298 0.250000 0.938888 Yb\n0.543699 0.750000 0.436843 C\n0.956301 0.250000 0.936843 C\n0.043699 0.750000 0.063157 C\n0.456301 0.250000 0.563157 C\n0.158607 0.750000 0.954896 O\n0.144843 0.250000 0.953263 O\n0.644843 0.250000 0.546737 O\n0.355157 0.750000 0.453263 O\n0.341393 0.250000 0.454896 O\n0.379050 0.250000 0.686865 O\n0.855157 0.750000 0.046737 O\n0.879050 0.250000 0.813135 O\n0.120950 0.750000 0.186865 O\n0.841393 0.250000 0.045104 O\n0.658607 0.750000 0.545104 O\n0.620950 0.750000 0.313135 O\n0.047090 0.943366 0.633613 F\n0.547090 0.556634 0.866387 F\n0.047090 0.556634 0.633613 F\n0.452910 0.443366 0.133613 F\n0.547090 0.943366 0.866387 F\n0.952910 0.443366 0.366387 F\n0.452910 0.056634 0.133613 F\n0.952910 0.056634 0.366387 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Na",
"Yb",
"C",
"O",
"F"
],
"chemical_system": "C-F-Na-O-Yb",
"density": 4.522326668969858,
"density_atomic": 0.07409742027805896,
"volume": 431.8638878373414,
"volume_molar": 8.12732850536663,
"formula_full": "Na4 Yb4 C4 O12 F8",
"formula_reduced": "NaYbCO3F2",
"formula_anonymous": "ABCD2E3",
"energy": -210.82462694,
"energy_per_atom": -6.588269591875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.88462694,
"band_gap": 0.7317,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0052083,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.739000Z",
"spacegroup": 62
},
{
"id": "mp-4180",
"created_at": "2022-09-04T14:44:43.469284Z",
"structure_string": "Ca8 Si4 O16\n1.0\n6.815574 0.000000 0.000000\n0.000000 5.575699 0.000000\n0.000000 4.827750 9.350042\nCa Si O\n8 4 16\ndirect\n0.503316 0.481161 0.797485 Ca\n0.003316 0.518839 0.702515 Ca\n0.496684 0.518839 0.202515 Ca\n0.996684 0.481161 0.297485 Ca\n0.158916 0.204475 0.069026 Ca\n0.658916 0.795525 0.430974 Ca\n0.841084 0.795525 0.930974 Ca\n0.341084 0.204475 0.569026 Ca\n0.718992 0.150278 0.081537 Si\n0.218992 0.849722 0.418463 Si\n0.281008 0.849722 0.918463 Si\n0.781008 0.150278 0.581537 Si\n0.830697 0.221195 0.927691 O\n0.330697 0.778805 0.572309 O\n0.169303 0.778805 0.072309 O\n0.669303 0.221195 0.427691 O\n0.832093 0.350759 0.136218 O\n0.332093 0.649241 0.363782 O\n0.167907 0.649241 0.863782 O\n0.667907 0.350759 0.636218 O\n0.748721 0.828278 0.195598 O\n0.248721 0.171722 0.304402 O\n0.251279 0.171722 0.804402 O\n0.751279 0.828278 0.695598 O\n0.012632 0.225148 0.555945 O\n0.512632 0.774852 0.944055 O\n0.987368 0.774852 0.444055 O\n0.487368 0.225148 0.055945 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 3.219774944069816,
"density_atomic": 0.0788029927861166,
"volume": 355.31645449045686,
"volume_molar": 7.642020368877376,
"formula_full": "Ca8 Si4 O16",
"formula_reduced": "Ca2SiO4",
"formula_anonymous": "AB2C4",
"energy": -213.27469382,
"energy_per_atom": -7.616953350714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.28269382,
"band_gap": 4.6781,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.350000Z",
"spacegroup": 14
}
]
}