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&page=49",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=47",
"results": [
{
"id": "mp-989529",
"created_at": "2022-09-04T14:39:08.537866Z",
"structure_string": "K1 Rb2 In1 Cl6\n1.0\n0.000000 5.531178 5.531178\n5.531178 0.000000 5.531178\n5.531178 5.531178 0.000000\nK Rb In Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.770198 0.229802 0.229802 Cl\n0.229802 0.229802 0.770198 Cl\n0.229802 0.770198 0.770198 Cl\n0.229802 0.770198 0.229802 Cl\n0.770198 0.229802 0.770198 Cl\n0.770198 0.770198 0.229802 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"In",
"Cl"
],
"chemical_system": "Cl-In-K-Rb",
"density": 2.637552668877206,
"density_atomic": 0.029547252253858108,
"volume": 338.4409458478244,
"volume_molar": 20.38139014843136,
"formula_full": "K1 Rb2 In1 Cl6",
"formula_reduced": "KRb2InCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.89084209,
"energy_per_atom": -3.689084209,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.20684209,
"band_gap": 3.5425000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.904000Z",
"spacegroup": 225
},
{
"id": "mp-1111075",
"created_at": "2022-09-04T14:39:08.543831Z",
"structure_string": "Na2 In1 As1 F6\n1.0\n0.000000 4.577509 4.577509\n4.577509 0.000000 4.577509\n4.577509 4.577509 0.000000\nNa In As F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 As\n0.226016 0.226016 0.773984 F\n0.226016 0.773984 0.773984 F\n0.773984 0.773984 0.226016 F\n0.226016 0.773984 0.226016 F\n0.773984 0.226016 0.773984 F\n0.773984 0.226016 0.226016 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"In",
"As",
"F"
],
"chemical_system": "As-F-In-Na",
"density": 3.027185142632443,
"density_atomic": 0.052129358884506795,
"volume": 191.83048121031217,
"volume_molar": 11.55230159907035,
"formula_full": "Na2 In1 As1 F6",
"formula_reduced": "Na2InAsF6",
"formula_anonymous": "ABC2D6",
"energy": -44.7581624,
"energy_per_atom": -4.47581624,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.9861624,
"band_gap": 1.6098999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.548000Z",
"spacegroup": 225
},
{
"id": "mp-1238820",
"created_at": "2022-09-04T14:39:08.560420Z",
"structure_string": "Ta2 B2 C2\n1.0\n1.432833 -2.481739 0.000000\n1.432833 2.481739 0.000000\n0.000000 0.000000 7.702944\nTa B C\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.333333 0.666667 0.250000 C\n0.666667 0.333333 0.750000 C\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ta",
"B",
"C"
],
"chemical_system": "B-C-Ta",
"density": 12.353215744315714,
"density_atomic": 0.10952489190480634,
"volume": 54.782067305895225,
"volume_molar": 5.498422007331583,
"formula_full": "Ta2 B2 C2",
"formula_reduced": "TaBC",
"formula_anonymous": "ABC",
"energy": -54.553247170000006,
"energy_per_atom": -9.092207861666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.553247170000006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.23e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.273000Z",
"spacegroup": 194
},
{
"id": "mp-531523",
"created_at": "2022-09-04T14:39:08.567548Z",
"structure_string": "Li2 Ga10 O16\n1.0\n5.841573 0.000000 0.000000\n0.000000 5.943090 0.000000\n0.000000 0.000000 8.297035\nLi Ga O\n2 10 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.756512 0.000000 0.884149 Ga\n0.000000 0.000000 0.500000 Ga\n0.269536 0.750000 0.750000 Ga\n0.730464 0.250000 0.250000 Ga\n0.243488 0.000000 0.115851 Ga\n0.756512 0.500000 0.615851 Ga\n0.730464 0.750000 0.250000 Ga\n0.269536 0.250000 0.750000 Ga\n0.000000 0.500000 0.000000 Ga\n0.243488 0.500000 0.384149 Ga\n0.982026 0.000000 0.257191 O\n0.240558 0.738019 0.988305 O\n0.490780 0.500000 0.744863 O\n0.759442 0.238019 0.488305 O\n0.509220 0.500000 0.255137 O\n0.240558 0.761981 0.511695 O\n0.017974 0.000000 0.742809 O\n0.759442 0.261981 0.011695 O\n0.240558 0.238019 0.511695 O\n0.982026 0.500000 0.242809 O\n0.759442 0.738019 0.011695 O\n0.490780 0.000000 0.755137 O\n0.240558 0.261981 0.988305 O\n0.509220 0.000000 0.244863 O\n0.759442 0.761981 0.488305 O\n0.017974 0.500000 0.757191 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Ga",
"O"
],
"chemical_system": "Ga-Li-O",
"density": 5.5751495430094185,
"density_atomic": 0.09720598241658164,
"volume": 288.04811498128214,
"volume_molar": 6.195236764535521,
"formula_full": "Li2 Ga10 O16",
"formula_reduced": "LiGa5O8",
"formula_anonymous": "AB5C8",
"energy": -177.96932112,
"energy_per_atom": -6.356047182857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.97732112,
"band_gap": 3.6047,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.065000Z",
"spacegroup": 53
},
{
"id": "mp-1195074",
"created_at": "2022-09-04T14:39:08.552017Z",
"structure_string": "U8 Pb4 S20\n1.0\n7.453626 0.000000 0.000000\n0.000000 8.246950 0.000000\n0.000000 0.038187 11.692076\nU Pb S\n8 4 20\ndirect\n0.019568 0.498111 0.317752 U\n0.519568 0.501889 0.182248 U\n0.980432 0.501889 0.682248 U\n0.480432 0.498111 0.817752 U\n0.075462 0.743531 0.007288 U\n0.575462 0.256469 0.492712 U\n0.924538 0.256469 0.992712 U\n0.424538 0.743531 0.507288 U\n0.013845 0.990706 0.323412 Pb\n0.513845 0.009294 0.176588 Pb\n0.986155 0.009294 0.676588 Pb\n0.486155 0.990706 0.823412 Pb\n0.163491 0.452758 0.097708 S\n0.663491 0.547242 0.402292 S\n0.836509 0.547242 0.902292 S\n0.336509 0.452758 0.597708 S\n0.453400 0.715908 0.001229 S\n0.953400 0.284092 0.498771 S\n0.546600 0.284092 0.998771 S\n0.046600 0.715908 0.501229 S\n0.336227 0.280721 0.315632 S\n0.836227 0.719279 0.184368 S\n0.663773 0.719279 0.684368 S\n0.163773 0.280721 0.815632 S\n0.659687 0.961774 0.413853 S\n0.159687 0.038226 0.086147 S\n0.340313 0.038226 0.586147 S\n0.840313 0.961774 0.913853 S\n0.304719 0.728874 0.282770 S\n0.804719 0.271126 0.217230 S\n0.695281 0.271126 0.717230 S\n0.195281 0.728874 0.782770 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"U",
"Pb",
"S"
],
"chemical_system": "Pb-S-U",
"density": 7.7962225284686175,
"density_atomic": 0.04452432967181196,
"volume": 718.7081812544159,
"volume_molar": 13.525505727742768,
"formula_full": "U8 Pb4 S20",
"formula_reduced": "U2PbS5",
"formula_anonymous": "AB2C5",
"energy": -235.50477991,
"energy_per_atom": -7.3595243721875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.44477991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000108,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.647000Z",
"spacegroup": 14
},
{
"id": "mp-758760",
"created_at": "2022-09-04T14:39:08.553300Z",
"structure_string": "Li2 Fe2 P4 H2 O16\n1.0\n4.947728 0.000000 -0.010077\n0.000000 8.068095 0.000000\n-1.898855 0.000000 7.301070\nLi Fe P H O\n2 2 4 2 16\ndirect\n0.099628 0.370227 0.652056 Li\n0.400372 0.870227 0.847944 Li\n0.502845 0.496119 0.005423 Fe\n0.997155 0.996119 0.494577 Fe\n0.129981 0.347785 0.262064 P\n0.370019 0.847785 0.237936 P\n0.627079 0.155575 0.757692 P\n0.872921 0.655575 0.742308 P\n0.548611 0.518328 0.519306 H\n0.951389 0.018328 0.980694 H\n0.121781 0.547750 0.843222 O\n0.040014 0.176100 0.316276 O\n0.160172 0.830155 0.356695 O\n0.255810 0.437702 0.445675 O\n0.378219 0.047750 0.656778 O\n0.520694 0.324001 0.808979 O\n0.244190 0.937702 0.054325 O\n0.339828 0.330155 0.143305 O\n0.651926 0.675892 0.852112 O\n0.747998 0.054937 0.940432 O\n0.459986 0.676100 0.183724 O\n0.621566 0.950684 0.342077 O\n0.752002 0.554937 0.559568 O\n0.848074 0.175892 0.647888 O\n0.979306 0.824001 0.691021 O\n0.878434 0.450684 0.157923 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.892871173834651,
"density_atomic": 0.08925655552884092,
"volume": 291.29513060358664,
"volume_molar": 6.747001073836087,
"formula_full": "Li2 Fe2 P4 H2 O16",
"formula_reduced": "LiFeP2HO8",
"formula_anonymous": "ABCD2E8",
"energy": -185.89611022,
"energy_per_atom": -7.149850393076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.39211022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0016498,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.123000Z",
"spacegroup": 4
},
{
"id": "mp-1044619",
"created_at": "2022-09-04T14:39:08.762873Z",
"structure_string": "Mg6 Sn12 O24\n1.0\n3.312044 5.724432 0.000000\n-3.312044 5.724432 0.000000\n0.000000 0.182606 15.989577\nMg Sn O\n6 12 24\ndirect\n0.832792 0.832792 0.047773 Mg\n0.506142 0.506142 0.383244 Mg\n0.500009 0.500009 0.999707 Mg\n0.171838 0.171838 0.716932 Mg\n0.828768 0.828768 0.281348 Mg\n0.493966 0.493966 0.619866 Mg\n0.336651 0.825366 0.163980 Sn\n0.337108 0.337108 0.164006 Sn\n0.000976 0.501532 0.499398 Sn\n0.825366 0.336651 0.163980 Sn\n0.163984 0.163984 0.330524 Sn\n0.001948 0.001948 0.499459 Sn\n0.666733 0.170594 0.834525 Sn\n0.501532 0.000976 0.499398 Sn\n0.170594 0.666733 0.834525 Sn\n0.837068 0.837068 0.665542 Sn\n0.665507 0.665507 0.834309 Sn\n0.166428 0.166428 0.948540 Sn\n0.652299 0.652299 0.081612 O\n0.496111 0.496111 0.247025 O\n0.197521 0.648281 0.082481 O\n0.648281 0.197521 0.082481 O\n0.001699 0.503084 0.229633 O\n0.329699 0.329699 0.429070 O\n0.503084 0.001699 0.229633 O\n0.168319 0.168319 0.104426 O\n0.837761 0.360666 0.426031 O\n0.178506 0.178506 0.578296 O\n0.995488 0.995488 0.231126 O\n0.360666 0.837761 0.426031 O\n0.631685 0.161754 0.579370 O\n0.008266 0.008266 0.770738 O\n0.161754 0.631685 0.579370 O\n0.815762 0.815762 0.418632 O\n0.833140 0.833140 0.909871 O\n0.490158 0.004087 0.773195 O\n0.674221 0.674221 0.573190 O\n0.004087 0.490158 0.773195 O\n0.365072 0.773435 0.910782 O\n0.502631 0.502631 0.754540 O\n0.773435 0.365072 0.910782 O\n0.361958 0.361958 0.911443 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn",
"density": 5.352451882161128,
"density_atomic": 0.06927137711552177,
"volume": 606.3110298782984,
"volume_molar": 8.69354849111352,
"formula_full": "Mg6 Sn12 O24",
"formula_reduced": "Mg(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -259.78723393,
"energy_per_atom": -6.185410331666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.29923393,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1335061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.560000Z",
"spacegroup": 8
},
{
"id": "mp-21875",
"created_at": "2022-09-04T14:39:08.958113Z",
"structure_string": "Y4 Ga1 Co4\n1.0\n2.035770 5.086062 0.000000\n-2.035770 5.086062 0.000000\n0.000000 3.111581 8.366463\nY Ga Co\n4 1 4\ndirect\n0.745305 0.745305 0.660706 Y\n0.254695 0.254695 0.339294 Y\n0.390452 0.390452 0.884314 Y\n0.609548 0.609548 0.115686 Y\n0.500000 0.500000 0.500000 Ga\n0.036962 0.036962 0.646072 Co\n0.963038 0.963038 0.353928 Co\n0.088981 0.088981 0.879261 Co\n0.911019 0.911019 0.120739 Co\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Y",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Y",
"density": 6.336075252303832,
"density_atomic": 0.051946974557058524,
"volume": 173.25359324082302,
"volume_molar": 11.592861396355786,
"formula_full": "Y4 Ga1 Co4",
"formula_reduced": "Y4GaCo4",
"formula_anonymous": "AB4C4",
"energy": -60.13902677,
"energy_per_atom": -6.682114085555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.13902677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0336427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.174000Z",
"spacegroup": 12
},
{
"id": "mp-1522015",
"created_at": "2022-09-04T14:39:08.966307Z",
"structure_string": "Na1 Sr1 La1 W1 O6\n1.0\n0.000000 -4.087906 -4.087906\n4.087906 -0.000000 -4.087906\n4.087906 -4.087906 -0.000000\nNa Sr La W O\n1 1 1 1 6\ndirect\n-0.000000 0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 W\n0.736661 0.263339 0.263339 O\n0.263339 0.736661 0.736661 O\n0.736661 0.263339 0.736661 O\n0.263339 0.736661 0.263339 O\n0.736661 0.736661 0.263339 O\n0.263339 0.263339 0.736661 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"La",
"W",
"O"
],
"chemical_system": "La-Na-O-Sr-W",
"density": 6.433697861507281,
"density_atomic": 0.07319262144043955,
"volume": 136.6257937371118,
"volume_molar": 8.227797613316136,
"formula_full": "Na1 Sr1 La1 W1 O6",
"formula_reduced": "NaSrLaWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.43570431,
"energy_per_atom": -7.843570431000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.87570431,
"band_gap": 2.754,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.740000Z",
"spacegroup": 216
},
{
"id": "mp-1192822",
"created_at": "2022-09-04T14:39:11.593419Z",
"structure_string": "Cs2 Cu2 Ag4 C8 N8\n1.0\n0.000000 -8.096689 0.000000\n-7.322909 0.000000 1.850729\n-0.015383 0.000000 -8.341831\nCs Cu Ag C N\n2 2 4 8 8\ndirect\n0.244809 0.500000 0.250000 Cs\n0.755191 0.500000 0.750000 Cs\n0.257656 0.500000 0.750000 Cu\n0.742344 0.500000 0.250000 Cu\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.441241 0.000000 0.250000 Ag\n0.558759 0.000000 0.750000 Ag\n0.079524 0.788707 0.596403 C\n0.079524 0.211293 0.903597 C\n0.920476 0.211293 0.403597 C\n0.920476 0.788707 0.096403 C\n0.417784 0.790010 0.040812 C\n0.417784 0.209990 0.459188 C\n0.582216 0.209990 0.959188 C\n0.582216 0.790010 0.540812 C\n0.130976 0.669319 0.650418 N\n0.130976 0.330681 0.849582 N\n0.869024 0.330681 0.349582 N\n0.869024 0.669319 0.150418 N\n0.384770 0.670348 0.926370 N\n0.384770 0.329652 0.573630 N\n0.615230 0.329652 0.073630 N\n0.615230 0.670348 0.426370 N\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Cs",
"Cu",
"Ag",
"C",
"N"
],
"chemical_system": "Ag-C-Cs-Cu-N",
"density": 3.4648990465674108,
"density_atomic": 0.048501637409092,
"volume": 494.82865490848394,
"volume_molar": 12.416365883084813,
"formula_full": "Cs2 Cu2 Ag4 C8 N8",
"formula_reduced": "CsCuAg2(CN)4",
"formula_anonymous": "ABC2D4E4",
"energy": -160.19203412000002,
"energy_per_atom": -6.674668088333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.30403412,
"band_gap": 2.2889,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.62e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.228000Z",
"spacegroup": 13
},
{
"id": "mp-976982",
"created_at": "2022-09-04T14:39:11.605964Z",
"structure_string": "Li4 Mg2\n1.0\n1.594923 -7.614148 0.000000\n1.594923 7.614148 0.000000\n0.000000 0.000000 5.009274\nLi Mg\n4 2\ndirect\n0.600757 0.399243 0.750000 Li\n0.263156 0.736844 0.750000 Li\n0.399243 0.600757 0.250000 Li\n0.736844 0.263156 0.250000 Li\n0.932082 0.067918 0.750000 Mg\n0.067918 0.932082 0.250000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.0423865906742342,
"density_atomic": 0.0493157261178889,
"volume": 121.66504424282515,
"volume_molar": 12.211400366698678,
"formula_full": "Li4 Mg2",
"formula_reduced": "Li2Mg",
"formula_anonymous": "AB2",
"energy": -10.99260854,
"energy_per_atom": -1.8321014233333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.99260854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.921000Z",
"spacegroup": 63
},
{
"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.728489056433703,
"density_atomic": 0.0815311425869986,
"volume": 245.30503762606793,
"volume_molar": 7.386307328606387,
"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
"formula_reduced": "NaNd3Ti3MnO12",
"formula_anonymous": "ABC3D3E12",
"energy": -175.88603215,
"energy_per_atom": -8.7943016075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.97403215,
"band_gap": 1.0561999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0172513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.519000Z",
"spacegroup": 1
}
]
}