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=10182",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10180",
"results": [
{
"id": "mp-1214757",
"created_at": "2022-09-04T14:39:11.934042Z",
"structure_string": "Ba2 Ca1 Sm2 Ti3 Cu2 O14\n1.0\n3.886247 0.000000 0.000000\n0.000000 3.886247 0.000000\n0.000000 0.000000 20.781081\nBa Ca Sm Ti Cu O\n2 1 2 3 2 14\ndirect\n0.500000 0.500000 0.330425 Ba\n0.500000 0.500000 0.669575 Ba\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.103610 Sm\n0.500000 0.500000 0.896390 Sm\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.198073 Ti\n0.000000 0.000000 0.801927 Ti\n0.000000 0.000000 0.428039 Cu\n0.000000 0.000000 0.571961 Cu\n0.000000 0.500000 0.178418 O\n0.000000 0.500000 0.821582 O\n0.500000 0.000000 0.178418 O\n0.500000 0.000000 0.821582 O\n0.000000 0.000000 0.283836 O\n0.000000 0.000000 0.716164 O\n0.000000 0.000000 0.092542 O\n0.000000 0.000000 0.907458 O\n0.000000 0.500000 0.423752 O\n0.000000 0.500000 0.576248 O\n0.500000 0.000000 0.423752 O\n0.500000 0.000000 0.576248 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"Sm",
"Ti",
"Cu",
"O"
],
"chemical_system": "Ba-Ca-Cu-O-Sm-Ti",
"density": 5.873494735674464,
"density_atomic": 0.07646845347912841,
"volume": 313.8549154332074,
"volume_molar": 7.875326995652799,
"formula_full": "Ba2 Ca1 Sm2 Ti3 Cu2 O14",
"formula_reduced": "Ba2CaSm2Ti3(CuO7)2",
"formula_anonymous": "AB2C2D2E3F14",
"energy": -190.89413596,
"energy_per_atom": -7.953922331666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.27613596,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.798000Z",
"spacegroup": 123
},
{
"id": "mp-1205595",
"created_at": "2022-09-04T14:41:12.301089Z",
"structure_string": "Ba2 Tm1 Mo1 O6\n1.0\n0.000000 4.223954 4.223954\n4.223954 0.000000 4.223954\n4.223954 4.223954 0.000000\nBa Tm Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Mo\n0.762077 0.237923 0.237923 O\n0.237923 0.762077 0.762077 O\n0.237923 0.762077 0.237923 O\n0.762077 0.237923 0.762077 O\n0.237923 0.237923 0.762077 O\n0.762077 0.762077 0.237923 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Tm",
"Mo",
"O"
],
"chemical_system": "Ba-Mo-O-Tm",
"density": 7.001545810316893,
"density_atomic": 0.06634565170007764,
"volume": 150.7257784610517,
"volume_molar": 9.076918540530295,
"formula_full": "Ba2 Tm1 Mo1 O6",
"formula_reduced": "Ba2TmMoO6",
"formula_anonymous": "ABC2D6",
"energy": -79.53945402,
"energy_per_atom": -7.9539454019999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.21545402,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.344000Z",
"spacegroup": 225
},
{
"id": "mp-768460",
"created_at": "2022-09-04T14:39:48.210815Z",
"structure_string": "Li3 Mn6 P6 O24\n1.0\n6.159343 6.107196 0.000000\n-6.159343 6.107196 0.000000\n0.000000 3.080267 5.968022\nLi Mn P O\n3 6 6 24\ndirect\n0.500672 0.500955 0.249350 Li\n0.988351 0.011649 0.000000 Li\n0.499045 0.499328 0.750650 Li\n0.378996 0.065111 0.111805 Mn\n0.735582 0.264418 0.500000 Mn\n0.065500 0.385101 0.603451 Mn\n0.934889 0.621004 0.888195 Mn\n0.270040 0.729960 0.000000 Mn\n0.614899 0.934500 0.396549 Mn\n0.128721 0.347071 0.119080 P\n0.290471 0.709529 0.500000 P\n0.343492 0.128988 0.624831 P\n0.652929 0.871279 0.880920 P\n0.710020 0.289980 0.000000 P\n0.871012 0.656508 0.375169 P\n0.176874 0.175056 0.120259 O\n0.171204 0.732595 0.714212 O\n0.042569 0.407611 0.938672 O\n0.465755 0.724839 0.515153 O\n0.722026 0.529000 0.440328 O\n0.999723 0.330486 0.349237 O\n0.669514 0.000277 0.650763 O\n0.471000 0.277974 0.559672 O\n0.275161 0.534245 0.484847 O\n0.592389 0.957431 0.061328 O\n0.267405 0.828796 0.285788 O\n0.168138 0.177031 0.649722 O\n0.824944 0.823126 0.879741 O\n0.736427 0.168703 0.211465 O\n0.402532 0.044846 0.441130 O\n0.726045 0.465769 0.013515 O\n0.529741 0.720037 0.941954 O\n0.324491 0.995766 0.854330 O\n0.004234 0.675509 0.145670 O\n0.279963 0.470259 0.058046 O\n0.534231 0.273955 0.986485 O\n0.955154 0.597468 0.558870 O\n0.831297 0.263573 0.788535 O\n0.822969 0.831862 0.350278 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.4035501885531043,
"density_atomic": 0.08686162465907905,
"volume": 448.9899901489305,
"volume_molar": 6.933028001302238,
"formula_full": "Li3 Mn6 P6 O24",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -310.20406555,
"energy_per_atom": -7.953950398717948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.70806555,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.9977539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.710000Z",
"spacegroup": 5
},
{
"id": "mp-1211517",
"created_at": "2022-09-04T14:39:34.646104Z",
"structure_string": "K2 Lu2 C4 O12\n1.0\n4.699962 4.230850 0.000000\n-4.699962 4.230850 0.000000\n0.000000 2.433793 6.416380\nK Lu C O\n2 2 4 12\ndirect\n0.620318 0.379682 0.750000 K\n0.379682 0.620318 0.250000 K\n0.095479 0.904521 0.750000 Lu\n0.904521 0.095479 0.250000 Lu\n0.645672 0.890522 0.755951 C\n0.354328 0.109478 0.244049 C\n0.109478 0.354328 0.744049 C\n0.890522 0.645672 0.255951 C\n0.439747 0.895280 0.778787 O\n0.560253 0.104720 0.221213 O\n0.104720 0.560253 0.721213 O\n0.895280 0.439747 0.278787 O\n0.718657 0.750113 0.883507 O\n0.281343 0.249887 0.116493 O\n0.249887 0.281343 0.616493 O\n0.750113 0.718657 0.383507 O\n0.798983 0.034681 0.604348 O\n0.201017 0.965319 0.395652 O\n0.965319 0.201017 0.895652 O\n0.034681 0.798983 0.104348 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Lu",
"C",
"O"
],
"chemical_system": "C-K-Lu-O",
"density": 4.348020200493308,
"density_atomic": 0.07837687594416745,
"volume": 255.17730528385948,
"volume_molar": 7.683568255884468,
"formula_full": "K2 Lu2 C4 O12",
"formula_reduced": "KLu(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -159.07990632,
"energy_per_atom": -7.953995315999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.83590632,
"band_gap": 4.5532,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005498,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.991000Z",
"spacegroup": 15
},
{
"id": "mp-21634",
"created_at": "2022-09-04T14:43:21.750305Z",
"structure_string": "Na8 W8 O28\n1.0\n3.692126 -6.054184 0.000000\n3.692126 6.054184 0.000000\n0.000000 0.000000 15.044393\nNa W O\n8 8 28\ndirect\n0.669349 0.330651 0.346053 Na\n0.250293 0.250293 0.000000 Na\n0.330651 0.669349 0.653947 Na\n0.749707 0.749707 0.000000 Na\n0.249707 0.249707 0.500000 Na\n0.750293 0.750293 0.500000 Na\n0.169349 0.830651 0.153947 Na\n0.830651 0.169349 0.846053 Na\n0.162311 0.337689 0.250000 W\n0.746082 0.253918 0.586336 W\n0.337689 0.162311 0.750000 W\n0.837689 0.662311 0.750000 W\n0.753918 0.246082 0.086336 W\n0.253918 0.746082 0.413664 W\n0.246082 0.753918 0.913664 W\n0.662311 0.837689 0.250000 W\n0.123672 0.876328 0.469182 O\n0.860287 0.139713 0.002269 O\n0.196825 0.208066 0.838848 O\n0.376328 0.623672 0.969182 O\n0.696825 0.708066 0.661152 O\n0.791934 0.803175 0.838848 O\n0.935110 0.471600 0.656613 O\n0.803175 0.791934 0.161152 O\n0.435110 0.971600 0.843387 O\n0.291934 0.303175 0.661152 O\n0.876667 0.123333 0.281511 O\n0.639713 0.360287 0.502269 O\n0.123333 0.876667 0.718489 O\n0.623672 0.376328 0.030818 O\n0.376667 0.623333 0.218489 O\n0.139713 0.860287 0.997731 O\n0.528400 0.064890 0.656613 O\n0.028400 0.564890 0.843387 O\n0.471600 0.935110 0.343387 O\n0.360287 0.639713 0.497731 O\n0.623333 0.376667 0.781511 O\n0.064890 0.528400 0.343387 O\n0.208066 0.196825 0.161152 O\n0.971600 0.435110 0.156613 O\n0.564890 0.028400 0.156613 O\n0.303175 0.291934 0.338848 O\n0.876328 0.123672 0.530818 O\n0.708066 0.696825 0.338848 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Na",
"W",
"O"
],
"chemical_system": "Na-O-W",
"density": 5.191267081524552,
"density_atomic": 0.06542080463323129,
"volume": 672.5689212579582,
"volume_molar": 9.20523798776541,
"formula_full": "Na8 W8 O28",
"formula_reduced": "Na2W2O7",
"formula_anonymous": "A2B2C7",
"energy": -349.97608855,
"energy_per_atom": -7.954002012499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.23608855,
"band_gap": 4.0512,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005125,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.162000Z",
"spacegroup": 64
},
{
"id": "mp-1003770",
"created_at": "2022-09-04T14:44:04.213159Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n10.863364 0.000000 0.000000\n0.000000 5.719706 0.000000\n0.000000 2.777793 5.045042\nMg Mn O\n4 8 16\ndirect\n0.113548 0.161244 0.957206 Mg\n0.886452 0.838756 0.042794 Mg\n0.386452 0.161244 0.457206 Mg\n0.613548 0.838756 0.542794 Mg\n0.142891 0.429839 0.405100 Mn\n0.121210 0.878012 0.506047 Mn\n0.878790 0.121988 0.493953 Mn\n0.857109 0.570161 0.594900 Mn\n0.378790 0.878012 0.006047 Mn\n0.357109 0.429839 0.905100 Mn\n0.642891 0.570161 0.094900 Mn\n0.621210 0.121988 0.993953 Mn\n0.208600 0.070795 0.660970 O\n0.191281 0.524637 0.681796 O\n0.808719 0.475363 0.318204 O\n0.791400 0.929205 0.339030 O\n0.308719 0.524637 0.181796 O\n0.291400 0.070795 0.160970 O\n0.708600 0.929205 0.839030 O\n0.691281 0.475363 0.818204 O\n0.054742 0.772078 0.243864 O\n0.052784 0.228585 0.266108 O\n0.947216 0.771415 0.733892 O\n0.945258 0.227922 0.756136 O\n0.552784 0.771415 0.233892 O\n0.554742 0.227922 0.256136 O\n0.445258 0.772078 0.743864 O\n0.447216 0.228585 0.766108 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.199167690406587,
"density_atomic": 0.08932133541022037,
"volume": 313.4749371066408,
"volume_molar": 6.742107842815494,
"formula_full": "Mg4 Mn8 O16",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -222.71258708,
"energy_per_atom": -7.954020967142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.37658708,
"band_gap": 0.7710999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9969201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.829000Z",
"spacegroup": 14
},
{
"id": "mp-1105394",
"created_at": "2022-09-04T14:45:35.983981Z",
"structure_string": "Sr4 Ho2 Mo2 O12\n1.0\n5.835543 0.000000 -0.037956\n0.000000 5.886056 0.000000\n-0.021582 0.000000 8.333324\nSr Ho Mo O\n4 2 2 12\ndirect\n0.495278 0.533617 0.251858 Sr\n0.995278 0.966383 0.751858 Sr\n0.504722 0.466383 0.748142 Sr\n0.004722 0.033617 0.248142 Sr\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.000000 Ho\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.230698 0.805778 0.464378 O\n0.730698 0.694222 0.964378 O\n0.769302 0.194222 0.535622 O\n0.269302 0.305778 0.035622 O\n0.199030 0.778408 0.043036 O\n0.699030 0.721592 0.543036 O\n0.800970 0.221592 0.956964 O\n0.300970 0.278408 0.456964 O\n0.576865 0.980671 0.262406 O\n0.076865 0.519329 0.762406 O\n0.423135 0.019329 0.737594 O\n0.923135 0.480671 0.237594 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ho",
"Mo",
"O"
],
"chemical_system": "Ho-Mo-O-Sr",
"density": 6.173923185895629,
"density_atomic": 0.06987364203883728,
"volume": 286.2309651597031,
"volume_molar": 8.61861581031194,
"formula_full": "Sr4 Ho2 Mo2 O12",
"formula_reduced": "Sr2HoMoO6",
"formula_anonymous": "ABC2D6",
"energy": -159.08349441,
"energy_per_atom": -7.954174720499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.43549441,
"band_gap": 1.332,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999982,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.173000Z",
"spacegroup": 14
},
{
"id": "mp-22065",
"created_at": "2022-09-04T14:43:13.419418Z",
"structure_string": "U2 Ge2 Pt2\n1.0\n4.054476 0.000000 1.688270\n1.906071 5.180408 1.135124\n0.032376 0.070595 5.634910\nU Ge Pt\n2 2 2\ndirect\n0.460886 0.039114 0.039114 U\n0.529070 0.470930 0.470930 U\n0.836287 0.443693 0.883733 Ge\n0.836287 0.883733 0.443693 Ge\n0.166235 0.622771 0.044759 Pt\n0.166235 0.044759 0.622771 Pt\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Ge",
"Pt"
],
"chemical_system": "Ge-Pt-U",
"density": 14.237433053976373,
"density_atomic": 0.05085872423853316,
"volume": 117.97385974251581,
"volume_molar": 11.840919822832127,
"formula_full": "U2 Ge2 Pt2",
"formula_reduced": "UGePt",
"formula_anonymous": "ABC",
"energy": -47.72516812,
"energy_per_atom": -7.954194686666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.72516812,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1464897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.237000Z",
"spacegroup": 44
},
{
"id": "mp-867907",
"created_at": "2022-09-04T14:48:04.768727Z",
"structure_string": "Pu2 Si6\n1.0\n2.942218 -5.096070 0.000000\n2.942218 5.096070 0.000000\n0.000000 0.000000 4.430255\nPu Si\n2 6\ndirect\n0.333333 0.666667 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.144466 0.288931 0.250000 Si\n0.711069 0.855534 0.250000 Si\n0.144466 0.855534 0.250000 Si\n0.855534 0.711069 0.750000 Si\n0.288931 0.144466 0.750000 Si\n0.855534 0.144466 0.750000 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pu",
"Si"
],
"chemical_system": "Pu-Si",
"density": 8.205848124037303,
"density_atomic": 0.06021726604068703,
"volume": 132.85226191761407,
"volume_molar": 10.000687769403244,
"formula_full": "Pu2 Si6",
"formula_reduced": "PuSi3",
"formula_anonymous": "AB3",
"energy": -63.63361488,
"energy_per_atom": -7.95420186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.05961488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.809719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.177000Z",
"spacegroup": 194
},
{
"id": "mp-1214022",
"created_at": "2022-09-04T14:43:23.643461Z",
"structure_string": "Ca8 Mo7 O20\n1.0\n-4.325063 4.325063 6.108243\n4.325063 -4.325063 6.108243\n4.325063 4.325063 -6.108243\nCa Mo O\n8 7 20\ndirect\n0.553226 0.916011 0.772885 Ca\n0.446774 0.083989 0.227115 Ca\n0.143126 0.780341 0.227115 Ca\n0.780341 0.553226 0.637215 Ca\n0.856874 0.219659 0.772885 Ca\n0.219659 0.446774 0.362785 Ca\n0.916011 0.143126 0.362785 Ca\n0.083989 0.856874 0.637215 Ca\n0.693760 0.375811 0.069570 Mo\n0.306240 0.624189 0.930430 Mo\n0.624189 0.693760 0.317949 Mo\n0.375811 0.306240 0.682051 Mo\n0.659369 0.659369 0.000000 Mo\n0.340631 0.340631 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.558962 0.171194 0.730156 O\n0.441038 0.828806 0.269844 O\n0.828806 0.558962 0.387768 O\n0.171194 0.441038 0.612232 O\n0.483415 0.814917 0.964748 O\n0.516585 0.185083 0.035252 O\n0.850169 0.518667 0.035252 O\n0.518667 0.483415 0.668498 O\n0.149831 0.481333 0.964748 O\n0.481333 0.516585 0.331502 O\n0.814917 0.850169 0.331502 O\n0.185083 0.149831 0.668498 O\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.885374 0.221585 0.106958 O\n0.114626 0.778415 0.893042 O\n0.778415 0.885374 0.663789 O\n0.221585 0.114626 0.336211 O\n0.828475 0.828475 0.000000 O\n0.171525 0.171525 0.000000 O\n",
"nsites": 35,
"nelements": 3,
"elements": [
"Ca",
"Mo",
"O"
],
"chemical_system": "Ca-Mo-O",
"density": 4.767440813083044,
"density_atomic": 0.07657850282540056,
"volume": 457.0473267125659,
"volume_molar": 7.864009529842229,
"formula_full": "Ca8 Mo7 O20",
"formula_reduced": "Ca8Mo7O20",
"formula_anonymous": "A7B8C20",
"energy": -278.39795425,
"energy_per_atom": -7.954227264285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.24395425,
"band_gap": 1.1457999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0050681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.375000Z",
"spacegroup": 87
},
{
"id": "mp-771024",
"created_at": "2022-09-04T14:40:56.168820Z",
"structure_string": "Li3 Ti1 Mn4 O8\n1.0\n0.002545 3.216757 -5.260109\n1.775517 -2.687592 -5.260824\n-5.286630 1.639181 -2.609267\nLi Ti Mn O\n3 1 4 8\ndirect\n0.000003 0.000003 0.500002 Li\n0.500004 0.000005 0.499999 Li\n0.500000 0.500007 0.500000 Li\n0.499988 0.500007 0.000023 Ti\n0.999929 0.500007 0.500011 Mn\n0.999998 0.999990 0.000013 Mn\n0.500009 0.000002 0.000005 Mn\n0.000056 0.499946 0.999939 Mn\n0.495018 0.271986 0.776581 O\n0.969394 0.260911 0.760150 O\n0.500483 0.729919 0.760366 O\n0.986710 0.750651 0.764530 O\n0.013288 0.249356 0.235476 O\n0.499511 0.270099 0.239639 O\n0.030613 0.739090 0.239848 O\n0.504993 0.728021 0.223418 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.220769978920362,
"density_atomic": 0.09765913304871757,
"volume": 163.83516318968702,
"volume_molar": 6.166490088536661,
"formula_full": "Li3 Ti1 Mn4 O8",
"formula_reduced": "Li3TiMn4O8",
"formula_anonymous": "AB3C4D8",
"energy": -127.26770821,
"energy_per_atom": -7.954231763125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.09970821,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0000596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.470000Z",
"spacegroup": 12
},
{
"id": "mp-1080525",
"created_at": "2022-09-04T14:48:04.355238Z",
"structure_string": "Fe4 B4\n1.0\n-1.465824 1.465824 7.479123\n1.465824 -1.465824 7.479123\n1.465824 1.465824 -7.479123\nFe B\n4 4\ndirect\n0.304014 0.304014 0.000000 Fe\n0.054014 0.554014 0.500000 Fe\n0.445986 0.945986 0.500000 Fe\n0.695986 0.695986 0.000000 Fe\n0.840097 0.840096 0.000000 B\n0.590097 0.090096 0.500000 B\n0.909904 0.409903 0.500000 B\n0.159903 0.159903 0.000000 B\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"B"
],
"chemical_system": "B-Fe",
"density": 6.887696686872927,
"density_atomic": 0.12445594987658591,
"volume": 64.27977134024552,
"volume_molar": 4.838772887894655,
"formula_full": "Fe4 B4",
"formula_reduced": "FeB",
"formula_anonymous": "AB",
"energy": -63.63402686,
"energy_per_atom": -7.9542533575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.63402686,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3956981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.266000Z",
"spacegroup": 141
}
]
}