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=-total_magnetization&page=12137",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12135",
"results": [
{
"id": "mp-1517046",
"created_at": "2022-09-04T14:45:55.692395Z",
"structure_string": "Sr1 Ca1 Dy1 Sb1 O6\n1.0\n0.000000 -4.177673 -4.177673\n4.177673 0.000000 -4.177673\n4.177673 -4.177673 0.000000\nSr Ca Dy Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n0.737622 0.262378 0.262378 O\n0.262378 0.737622 0.737622 O\n0.737622 0.262378 0.737622 O\n0.262378 0.737622 0.262378 O\n0.737622 0.737622 0.262378 O\n0.262378 0.262378 0.737622 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Dy",
"Sb",
"O"
],
"chemical_system": "Ca-Dy-O-Sb-Sr",
"density": 5.784162671779405,
"density_atomic": 0.06857513548505696,
"volume": 145.82545013241827,
"volume_molar": 8.781813870877835,
"formula_full": "Sr1 Ca1 Dy1 Sb1 O6",
"formula_reduced": "SrCaDySbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.09867874,
"energy_per_atom": -7.2098678739999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.97667874,
"band_gap": 3.3225,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.598000Z",
"spacegroup": 216
},
{
"id": "mp-1031038",
"created_at": "2022-09-04T14:45:58.943928Z",
"structure_string": "Rb1 La1 Mg6 O8\n1.0\n9.376935 0.000000 0.000000\n0.000000 4.717182 0.000000\n0.000000 0.000000 4.717182\nRb La Mg O\n1 1 6 8\ndirect\n0.500000 0.000000 0.000000 Rb\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.274541 0.000000 0.500000 Mg\n0.725459 -0.000000 0.500000 Mg\n0.274541 0.500000 -0.000000 Mg\n0.725459 0.500000 0.000000 Mg\n0.240133 0.000000 0.000000 O\n0.759867 -0.000000 -0.000000 O\n0.253059 0.500000 0.500000 O\n0.746941 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"La",
"Mg",
"O"
],
"chemical_system": "La-Mg-O-Rb",
"density": 3.9648368034937937,
"density_atomic": 0.07668206714266113,
"volume": 208.6537386926884,
"volume_molar": 7.853388653172675,
"formula_full": "Rb1 La1 Mg6 O8",
"formula_reduced": "RbLaMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -94.72363111,
"energy_per_atom": -5.920226944375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.22763111,
"band_gap": 4.236300000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.157000Z",
"spacegroup": 123
},
{
"id": "mp-1179716",
"created_at": "2022-09-04T14:46:05.638243Z",
"structure_string": "Rb4 H4 C4 O12\n1.0\n3.435413 4.668937 0.000000\n-3.435413 4.668937 0.000000\n0.000000 3.297989 10.805400\nRb H C O\n4 4 4 12\ndirect\n0.974806 0.303929 0.864556 Rb\n0.696071 0.025194 0.635444 Rb\n0.025194 0.696071 0.135444 Rb\n0.303929 0.974806 0.364556 Rb\n0.371001 0.579569 0.649254 H\n0.420431 0.628999 0.850746 H\n0.628999 0.420431 0.350746 H\n0.579569 0.371001 0.149254 H\n0.087870 0.455660 0.549879 C\n0.544340 0.912130 0.950121 C\n0.912130 0.544340 0.450121 C\n0.455660 0.087870 0.049879 C\n0.165149 0.228021 0.587157 O\n0.771979 0.834851 0.912843 O\n0.834851 0.771979 0.412843 O\n0.228021 0.165149 0.087157 O\n0.136362 0.625771 0.586323 O\n0.374229 0.863638 0.913677 O\n0.863638 0.374229 0.413677 O\n0.625771 0.136362 0.086323 O\n0.526977 0.554452 0.683462 O\n0.445548 0.473023 0.816538 O\n0.473023 0.445548 0.316538 O\n0.554452 0.526977 0.183462 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Rb",
"density": 2.8069415171354097,
"density_atomic": 0.06923782695763452,
"volume": 346.6313293553422,
"volume_molar": 8.69776107168246,
"formula_full": "Rb4 H4 C4 O12",
"formula_reduced": "RbHCO3",
"formula_anonymous": "ABCD3",
"energy": -145.42834463,
"energy_per_atom": -6.059514359583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.49634463,
"band_gap": 3.4353,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.361000Z",
"spacegroup": 15
},
{
"id": "mp-546798",
"created_at": "2022-09-04T14:46:05.180717Z",
"structure_string": "Mn2 Cl2 O6\n1.0\n3.717299 -5.249080 0.000000\n3.717299 5.249080 0.000000\n0.000000 0.000000 5.244794\nMn Cl O\n2 2 6\ndirect\n0.825889 0.174111 0.592177 Mn\n0.174111 0.825889 0.092177 Mn\n0.635685 0.364315 0.713706 Cl\n0.364315 0.635685 0.213706 Cl\n0.068605 0.281774 0.699241 O\n0.718226 0.931395 0.699241 O\n0.931395 0.718226 0.199241 O\n0.827417 0.172583 0.289709 O\n0.281774 0.068605 0.199241 O\n0.172583 0.827417 0.789709 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Cl",
"O"
],
"chemical_system": "Cl-Mn-O",
"density": 2.245496154862825,
"density_atomic": 0.04885745971551418,
"volume": 204.6770351595788,
"volume_molar": 12.325939160704525,
"formula_full": "Mn2 Cl2 O6",
"formula_reduced": "MnClO3",
"formula_anonymous": "ABC3",
"energy": -60.11179252,
"energy_per_atom": -6.011179252,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.42579252,
"band_gap": 2.0431,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.903000Z",
"spacegroup": 36
},
{
"id": "mp-1516484",
"created_at": "2022-09-04T14:46:00.309773Z",
"structure_string": "K1 La1 Ce1 Sn1 O6\n1.0\n0.000000 -4.259835 -4.259835\n4.259835 0.000000 -4.259835\n4.259835 -4.259835 0.000000\nK La Ce Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Sn\n0.741848 0.258152 0.258152 O\n0.258152 0.741848 0.741848 O\n0.741848 0.258152 0.741848 O\n0.258152 0.741848 0.258152 O\n0.741848 0.741848 0.258152 O\n0.258152 0.258152 0.741848 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Ce",
"Sn",
"O"
],
"chemical_system": "Ce-K-La-O-Sn",
"density": 5.723033874871225,
"density_atomic": 0.06468322601465518,
"volume": 154.599586571862,
"volume_molar": 9.310204717735589,
"formula_full": "K1 La1 Ce1 Sn1 O6",
"formula_reduced": "KLaCeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.53927646,
"energy_per_atom": -7.4539276459999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.41727646,
"band_gap": 2.091,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.727000Z",
"spacegroup": 216
},
{
"id": "mp-7477",
"created_at": "2022-09-04T14:45:56.600423Z",
"structure_string": "Rb1 Er1 O2\n1.0\n6.624904 -1.737066 0.000000\n6.624904 1.737066 0.000000\n6.169441 0.000000 2.974013\nRb Er O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Er\n0.775423 0.775423 0.775423 O\n0.224577 0.224577 0.224577 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"Er",
"O"
],
"chemical_system": "Er-O-Rb",
"density": 6.907276588243987,
"density_atomic": 0.05843744559257439,
"volume": 68.44926158970024,
"volume_molar": 10.305277205280907,
"formula_full": "Rb1 Er1 O2",
"formula_reduced": "RbErO2",
"formula_anonymous": "ABC2",
"energy": -27.72223144,
"energy_per_atom": -6.93055786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.34823144,
"band_gap": 3.6429,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.491000Z",
"spacegroup": 166
},
{
"id": "mp-530033",
"created_at": "2022-09-04T14:46:05.161271Z",
"structure_string": "B48 O6\n1.0\n5.318777 0.000000 0.000000\n0.000000 7.358557 0.000000\n0.000000 0.429325 10.262989\nB O\n48 6\ndirect\n0.416106 0.083163 0.209670 B\n0.469242 0.676319 0.300825 B\n0.484735 0.809036 0.441289 B\n0.919336 0.580678 0.456578 B\n0.580664 0.580678 0.456578 B\n0.419336 0.419322 0.543422 B\n0.750000 0.748790 0.538703 B\n0.969242 0.323681 0.699175 B\n0.530758 0.323681 0.699175 B\n0.419612 0.088275 0.713896 B\n0.250000 0.257155 0.796484 B\n0.489932 0.685376 0.801544 B\n0.750000 0.530922 0.800940 B\n0.750000 0.950444 0.936508 B\n0.488254 0.808394 0.943180 B\n0.914935 0.575791 0.954453 B\n0.585065 0.575791 0.954453 B\n0.414935 0.424209 0.045547 B\n0.511746 0.191606 0.056820 B\n0.988254 0.191606 0.056820 B\n0.250000 0.049556 0.063492 B\n0.750000 0.743617 0.039057 B\n0.750000 0.742845 0.203516 B\n0.989932 0.314624 0.198456 B\n0.510068 0.314624 0.198456 B\n0.083894 0.083163 0.209670 B\n0.580388 0.911725 0.286104 B\n0.919612 0.911725 0.286104 B\n0.030758 0.676319 0.300825 B\n0.250000 0.251692 0.296380 B\n0.750000 0.545878 0.312785 B\n0.750000 0.949555 0.433014 B\n0.015265 0.809036 0.441289 B\n0.080664 0.419322 0.543422 B\n0.515265 0.190964 0.558711 B\n0.984735 0.190964 0.558711 B\n0.250000 0.050445 0.566986 B\n0.250000 0.454122 0.687215 B\n0.750000 0.748308 0.703620 B\n0.080388 0.088275 0.713896 B\n0.583894 0.916837 0.790330 B\n0.916106 0.916837 0.790330 B\n0.010068 0.685376 0.801544 B\n0.250000 0.256383 0.960943 B\n0.011746 0.808394 0.943180 B\n0.085065 0.424209 0.045547 B\n0.250000 0.469078 0.199060 B\n0.250000 0.251210 0.461297 B\n0.250000 0.872042 0.502875 O\n0.250000 0.632619 0.743490 O\n0.750000 0.131204 0.996738 O\n0.250000 0.868796 0.003262 O\n0.750000 0.367381 0.256510 O\n0.750000 0.127958 0.497125 O\n",
"nsites": 54,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 2.5420993507412026,
"density_atomic": 0.13443596099835392,
"volume": 401.6782384637485,
"volume_molar": 4.479560911588036,
"formula_full": "B48 O6",
"formula_reduced": "B8O",
"formula_anonymous": "AB8",
"energy": -382.92362882,
"energy_per_atom": -7.091178311481481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.80162882,
"band_gap": 2.4459,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.021000Z",
"spacegroup": 11
},
{
"id": "mp-555568",
"created_at": "2022-09-04T14:45:53.778817Z",
"structure_string": "K8 Zn4 Si16 O40\n1.0\n7.173692 0.000000 0.000000\n0.000000 10.205822 0.000000\n0.000000 0.000000 14.256418\nK Zn Si O\n8 4 16 40\ndirect\n0.231326 0.401135 0.119285 K\n0.731326 0.098865 0.880715 K\n0.268674 0.598865 0.619285 K\n0.768674 0.901135 0.380715 K\n0.988777 0.675232 0.900612 K\n0.488777 0.824768 0.099388 K\n0.011223 0.175232 0.599388 K\n0.511223 0.324768 0.400612 K\n0.481650 0.806403 0.853468 Zn\n0.018350 0.193597 0.353468 Zn\n0.518350 0.306403 0.646532 Zn\n0.981650 0.693597 0.146532 Zn\n0.266173 0.940044 0.400871 Si\n0.766173 0.559956 0.599129 Si\n0.236315 0.344788 0.820800 Si\n0.531457 0.518285 0.921064 Si\n0.173683 0.902987 0.726842 Si\n0.468543 0.018285 0.578936 Si\n0.826317 0.402987 0.773158 Si\n0.673683 0.597013 0.273158 Si\n0.263685 0.655212 0.320800 Si\n0.031457 0.981715 0.078936 Si\n0.736315 0.155212 0.179200 Si\n0.326317 0.097013 0.226842 Si\n0.763685 0.844788 0.679200 Si\n0.968543 0.481715 0.421064 Si\n0.233827 0.059956 0.900871 Si\n0.733827 0.440044 0.099129 Si\n0.920544 0.574154 0.513386 O\n0.806889 0.508027 0.341772 O\n0.107384 0.004890 0.811043 O\n0.509679 0.134866 0.163157 O\n0.716121 0.847416 0.789050 O\n0.022316 0.829386 0.051865 O\n0.283879 0.347416 0.710950 O\n0.229447 0.227551 0.266825 O\n0.198135 0.790161 0.375289 O\n0.892616 0.504890 0.688957 O\n0.671222 0.966431 0.618307 O\n0.079456 0.074154 0.986614 O\n0.490321 0.634866 0.336843 O\n0.828778 0.033569 0.118307 O\n0.590520 0.468537 0.574800 O\n0.977684 0.329386 0.448135 O\n0.392616 0.995110 0.311043 O\n0.801865 0.290161 0.124711 O\n0.270553 0.772449 0.766825 O\n0.698135 0.709839 0.624711 O\n0.909480 0.531463 0.074800 O\n0.607384 0.495110 0.188957 O\n0.009679 0.365134 0.836843 O\n0.693111 0.491973 0.841772 O\n0.216121 0.652584 0.210950 O\n0.193111 0.008027 0.158228 O\n0.579456 0.425846 0.013386 O\n0.409480 0.968537 0.925200 O\n0.306889 0.991973 0.658228 O\n0.477684 0.170614 0.551865 O\n0.090520 0.031463 0.425200 O\n0.301865 0.209839 0.875289 O\n0.522316 0.670614 0.948135 O\n0.990321 0.865134 0.663157 O\n0.171222 0.533569 0.381693 O\n0.770553 0.727551 0.233175 O\n0.783879 0.152584 0.289050 O\n0.729447 0.272449 0.733175 O\n0.328778 0.466431 0.881693 O\n0.420544 0.925846 0.486614 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"K",
"Zn",
"Si",
"O"
],
"chemical_system": "K-O-Si-Zn",
"density": 2.6469169220416005,
"density_atomic": 0.06514900335315665,
"volume": 1043.7611705491302,
"volume_molar": 9.24364218951357,
"formula_full": "K8 Zn4 Si16 O40",
"formula_reduced": "K2Zn(Si2O5)2",
"formula_anonymous": "AB2C4D10",
"energy": -499.14853553,
"energy_per_atom": -7.340419640147059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.66853553,
"band_gap": 4.5268,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.798000Z",
"spacegroup": 19
},
{
"id": "mp-1516809",
"created_at": "2022-09-04T14:45:58.469817Z",
"structure_string": "K1 Dy1 Sn1 W1 O6\n1.0\n-0.000000 -4.192466 -4.192466\n4.192466 0.000000 -4.192466\n4.192466 -4.192466 0.000000\nK Dy Sn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n-0.000000 -0.000000 0.000000 Dy\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 W\n0.732826 0.267174 0.267174 O\n0.267174 0.732826 0.732826 O\n0.732826 0.267174 0.732826 O\n0.267174 0.732826 0.267174 O\n0.732826 0.732826 0.267174 O\n0.267174 0.267174 0.732826 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Dy",
"Sn",
"W",
"O"
],
"chemical_system": "Dy-K-O-Sn-W",
"density": 6.76186396102622,
"density_atomic": 0.06785179738710236,
"volume": 147.38003096585405,
"volume_molar": 8.875432916895319,
"formula_full": "K1 Dy1 Sn1 W1 O6",
"formula_reduced": "KDySnWO6",
"formula_anonymous": "ABCDE6",
"energy": -77.22736979,
"energy_per_atom": -7.722736979,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.66736979,
"band_gap": 2.5226,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.002000Z",
"spacegroup": 216
},
{
"id": "mp-1034788",
"created_at": "2022-09-04T14:45:57.500397Z",
"structure_string": "Mg14 Cd1 Si1 O16\n1.0\n8.691420 0.000000 0.000000\n0.000000 8.610643 0.000000\n0.000000 0.000000 4.344231\nMg Cd Si O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.247433 0.500000 Mg\n-0.000000 0.752567 0.500000 Mg\n0.500000 0.249524 0.500000 Mg\n0.500000 0.750476 0.500000 Mg\n0.253256 -0.000000 0.500000 Mg\n0.255487 0.500000 0.500000 Mg\n0.746744 0.000000 0.500000 Mg\n0.744513 0.500000 0.500000 Mg\n0.255126 0.248659 -0.000000 Mg\n0.255126 0.751341 -0.000000 Mg\n0.744874 0.248659 0.000000 Mg\n0.744874 0.751341 -0.000000 Mg\n-0.000000 0.500000 0.000000 Cd\n-0.000000 0.000000 0.000000 Si\n0.263795 -0.000000 0.000000 O\n0.266466 0.500000 0.000000 O\n0.736205 0.000000 0.000000 O\n0.733534 0.500000 0.000000 O\n0.248752 0.250019 0.500000 O\n0.248752 0.749981 0.500000 O\n0.751248 0.250019 0.500000 O\n0.751248 0.749981 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.238571 0.000000 O\n-0.000000 0.761429 -0.000000 O\n0.500000 0.249240 0.000000 O\n0.500000 0.750760 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"Si",
"O"
],
"chemical_system": "Cd-Mg-O-Si",
"density": 3.7629987867201202,
"density_atomic": 0.09842620655434776,
"volume": 325.1166647607275,
"volume_molar": 6.118432245658853,
"formula_full": "Mg14 Cd1 Si1 O16",
"formula_reduced": "Mg14CdSiO16",
"formula_anonymous": "ABC14D16",
"energy": -196.07735579,
"energy_per_atom": -6.1274173684375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.08535579,
"band_gap": 6.075699999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.901000Z",
"spacegroup": 47
},
{
"id": "mp-28027",
"created_at": "2022-09-04T14:45:59.226614Z",
"structure_string": "As4 F12\n1.0\n5.379914 0.000000 0.000000\n0.000000 7.117942 0.000000\n0.000000 0.000000 7.469265\nAs F\n4 12\ndirect\n0.456586 0.215586 0.751868 As\n0.543414 0.784414 0.251868 As\n0.043414 0.715586 0.751868 As\n0.956586 0.284414 0.251868 As\n0.193259 0.320543 0.646745 F\n0.806741 0.679457 0.146745 F\n0.306741 0.820543 0.646745 F\n0.693259 0.179457 0.146745 F\n0.090089 0.064630 0.308995 F\n0.909911 0.935370 0.808995 F\n0.409911 0.564630 0.308995 F\n0.590089 0.435370 0.808995 F\n0.123284 0.306079 0.047192 F\n0.876716 0.693921 0.547192 F\n0.376716 0.806079 0.047192 F\n0.623284 0.193921 0.547192 F\n",
"nsites": 16,
"nelements": 2,
"elements": [
"As",
"F"
],
"chemical_system": "As-F",
"density": 3.063385003775781,
"density_atomic": 0.05593869577993848,
"volume": 286.02740512477493,
"volume_molar": 10.765608092993377,
"formula_full": "As4 F12",
"formula_reduced": "AsF3",
"formula_anonymous": "AB3",
"energy": -81.20664313,
"energy_per_atom": -5.075415195625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.66264313,
"band_gap": 5.359999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.033000Z",
"spacegroup": 33
},
{
"id": "mp-780394",
"created_at": "2022-09-04T14:46:05.126501Z",
"structure_string": "Li4 Mn12 P12 O44\n1.0\n9.150704 0.000000 0.000000\n0.000000 8.073261 0.000000\n0.000000 1.247739 11.555956\nLi Mn P O\n4 12 12 44\ndirect\n0.744784 0.885980 0.505209 Li\n0.755216 0.885980 0.005209 Li\n0.244784 0.114020 0.994791 Li\n0.255216 0.114020 0.494791 Li\n0.373443 0.929645 0.759706 Mn\n0.126557 0.929645 0.259706 Mn\n0.350387 0.543228 0.931993 Mn\n0.397419 0.563289 0.647022 Mn\n0.149613 0.543228 0.431993 Mn\n0.897419 0.436711 0.852978 Mn\n0.102581 0.563289 0.147022 Mn\n0.850387 0.456772 0.568007 Mn\n0.602581 0.436711 0.352978 Mn\n0.649613 0.456772 0.068007 Mn\n0.873443 0.070355 0.740294 Mn\n0.626557 0.070355 0.240294 Mn\n0.068480 0.788970 0.895961 P\n0.068965 0.774848 0.645684 P\n0.431520 0.788970 0.395961 P\n0.674199 0.685209 0.786240 P\n0.431035 0.774848 0.145684 P\n0.825801 0.685209 0.286240 P\n0.174199 0.314791 0.713760 P\n0.568965 0.225152 0.854316 P\n0.325801 0.314791 0.213760 P\n0.568480 0.211030 0.604039 P\n0.931035 0.225152 0.354316 P\n0.931520 0.211030 0.104039 P\n0.000006 0.960685 0.883890 O\n0.991621 0.940794 0.620866 O\n0.499994 0.960685 0.383890 O\n0.722702 0.866017 0.770421 O\n0.237690 0.788644 0.896661 O\n0.508379 0.940794 0.120866 O\n0.777298 0.866017 0.270421 O\n0.237344 0.783242 0.647405 O\n0.262310 0.788644 0.396661 O\n0.500180 0.678287 0.783780 O\n0.021553 0.696137 0.779489 O\n0.262656 0.783242 0.147405 O\n0.493650 0.673366 0.496180 O\n0.729947 0.599798 0.906325 O\n0.014760 0.649597 0.564782 O\n0.999820 0.678287 0.283780 O\n0.478447 0.696137 0.279489 O\n0.734632 0.580428 0.692514 O\n0.006350 0.673366 0.996180 O\n0.770053 0.599798 0.406325 O\n0.485240 0.649597 0.064782 O\n0.765368 0.580428 0.192514 O\n0.234632 0.419572 0.807486 O\n0.514760 0.350403 0.935218 O\n0.229947 0.400202 0.593675 O\n0.993650 0.326634 0.003820 O\n0.265368 0.419572 0.307486 O\n0.521553 0.303863 0.720511 O\n0.000180 0.321713 0.716220 O\n0.985240 0.350403 0.435218 O\n0.270053 0.400202 0.093675 O\n0.506350 0.326634 0.503820 O\n0.737344 0.216758 0.852595 O\n0.978447 0.303863 0.220511 O\n0.499820 0.321713 0.216220 O\n0.737690 0.211356 0.603339 O\n0.762656 0.216758 0.352595 O\n0.222702 0.133983 0.729579 O\n0.491621 0.059206 0.879134 O\n0.762310 0.211356 0.103339 O\n0.277298 0.133983 0.229579 O\n0.500006 0.039315 0.616110 O\n0.008379 0.059206 0.379134 O\n0.999994 0.039315 0.116110 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.428569978486184,
"density_atomic": 0.08433796477649112,
"volume": 853.7080565177417,
"volume_molar": 7.140486228188717,
"formula_full": "Li4 Mn12 P12 O44",
"formula_reduced": "LiMn3P3O11",
"formula_anonymous": "AB3C3D11",
"energy": -581.3107251800001,
"energy_per_atom": -8.073760071944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.06672518,
"band_gap": 2.8844,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.522000Z",
"spacegroup": 14
}
]
}