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=12106",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=12104",
"results": [
{
"id": "mp-1038946",
"created_at": "2022-09-04T14:39:14.021313Z",
"structure_string": "Ca2 Mg4\n1.0\n2.953969 5.115377 0.000000\n-2.953969 5.115377 0.000000\n0.000000 3.164521 5.649273\nCa Mg\n2 4\ndirect\n0.090774 0.909226 0.250000 Ca\n0.909226 0.090774 0.750000 Ca\n0.253594 0.417225 0.748640 Mg\n0.582775 0.746406 0.751360 Mg\n0.417225 0.253594 0.248640 Mg\n0.746406 0.582775 0.251360 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.7251935130090057,
"density_atomic": 0.03514350817642566,
"volume": 170.72854451180865,
"volume_molar": 17.135855446667286,
"formula_full": "Ca2 Mg4",
"formula_reduced": "CaMg2",
"formula_anonymous": "AB2",
"energy": -10.38945102,
"energy_per_atom": -1.73157517,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.38945102,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.907000Z",
"spacegroup": 15
},
{
"id": "mp-1219359",
"created_at": "2022-09-04T14:39:29.465969Z",
"structure_string": "Sm2 Al2 Fe15 C1\n1.0\n4.293381 4.867439 0.000000\n-4.293381 4.867439 0.000000\n0.000000 1.055224 6.383852\nSm Al Fe C\n2 2 15 1\ndirect\n0.345540 0.345540 0.359675 Sm\n0.654460 0.654460 0.640325 Sm\n0.104064 0.104064 0.102567 Al\n0.895936 0.895936 0.897433 Al\n0.655619 0.655619 0.148049 Fe\n0.658247 0.149805 0.655760 Fe\n0.149805 0.658247 0.655760 Fe\n0.344381 0.344381 0.851951 Fe\n0.341753 0.850195 0.344240 Fe\n0.850195 0.341753 0.344240 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.715105 0.284895 0.000000 Fe\n0.284001 0.998810 0.715745 Fe\n0.001190 0.715999 0.284255 Fe\n0.715999 0.001190 0.284255 Fe\n0.998810 0.284001 0.715745 Fe\n0.284895 0.715105 0.000000 Fe\n0.500000 0.500000 0.000000 C\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sm",
"Al",
"Fe",
"C"
],
"chemical_system": "Al-C-Fe-Sm",
"density": 7.49541756813988,
"density_atomic": 0.07495787091202273,
"volume": 266.81654316827905,
"volume_molar": 8.034033900279965,
"formula_full": "Sm2 Al2 Fe15 C1",
"formula_reduced": "Sm2Al2Fe15C",
"formula_anonymous": "AB2C2D15",
"energy": -153.68971345,
"energy_per_atom": -7.6844856725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.68971345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0618033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.907000Z",
"spacegroup": 12
},
{
"id": "mp-1245208",
"created_at": "2022-09-04T14:39:26.334116Z",
"structure_string": "Cr32 O48\n1.0\n10.190651 0.181061 0.067860\n0.154844 8.707278 -0.058436\n0.062590 -0.023984 10.351175\nCr O\n32 48\ndirect\n0.654484 0.702097 0.667492 Cr\n0.812892 0.430904 0.379065 Cr\n0.984437 0.155439 0.862944 Cr\n0.315915 0.162179 0.375177 Cr\n0.594048 0.493426 0.190422 Cr\n0.827376 0.984892 0.132300 Cr\n0.237439 0.772590 0.732753 Cr\n0.023668 0.466527 0.588966 Cr\n0.406384 0.613534 0.452541 Cr\n0.545785 0.837997 0.915836 Cr\n0.757661 0.495058 0.857050 Cr\n0.105186 0.313493 0.149934 Cr\n0.678762 0.819783 0.333320 Cr\n0.838757 0.646030 0.111238 Cr\n0.969613 0.795213 0.824525 Cr\n0.740505 0.310342 0.642530 Cr\n0.477187 0.061336 0.667096 Cr\n0.078370 0.482335 0.874887 Cr\n0.826163 0.955871 0.606129 Cr\n0.307098 0.635831 0.981231 Cr\n0.373766 0.857831 0.235780 Cr\n0.131355 0.812708 0.456739 Cr\n0.096193 0.926922 0.048905 Cr\n0.841199 0.306747 0.110037 Cr\n0.660683 0.170917 0.871124 Cr\n0.418746 0.457902 0.751205 Cr\n0.078821 0.612250 0.262622 Cr\n0.206722 0.143345 0.735339 Cr\n0.350415 0.076063 0.049029 Cr\n0.322332 0.447381 0.210238 Cr\n0.982421 0.100160 0.385448 Cr\n0.599211 0.188139 0.356970 Cr\n0.268466 0.455755 0.871616 O\n0.306747 0.967781 0.686101 O\n0.912443 0.612695 0.925463 O\n0.927929 0.962689 0.961668 O\n0.728382 0.478461 0.046957 O\n0.750799 0.028282 0.318243 O\n0.151205 0.772742 0.919307 O\n0.708065 0.821237 0.106373 O\n0.009710 0.998522 0.724021 O\n0.178975 0.084439 0.921475 O\n0.733193 0.611072 0.283623 O\n0.168629 0.047475 0.426616 O\n0.711296 0.322138 0.249854 O\n0.971483 0.146615 0.193228 O\n0.255348 0.695831 0.312018 O\n0.079747 0.630638 0.723247 O\n0.401884 0.837024 0.046954 O\n0.964378 0.917792 0.481581 O\n0.502829 0.748196 0.338386 O\n0.600242 0.364020 0.784913 O\n0.923085 0.288248 0.485495 O\n0.732519 0.146564 0.043012 O\n0.194164 0.341572 0.322532 O\n0.823835 0.272336 0.819281 O\n0.703168 0.822338 0.513737 O\n0.465171 0.423244 0.331937 O\n0.807655 0.813435 0.734775 O\n0.271096 0.712652 0.556323 O\n0.000447 0.321482 0.993584 O\n0.511404 0.571031 0.604650 O\n0.469209 0.101937 0.477057 O\n0.678856 0.102864 0.680232 O\n0.636357 0.660232 0.855936 O\n0.225129 0.980466 0.169341 O\n0.446605 0.074523 0.235385 O\n0.170225 0.535476 0.106870 O\n0.387646 0.682587 0.817792 O\n0.497687 0.066835 0.907763 O\n0.981975 0.790641 0.173378 O\n0.288289 0.276153 0.096979 O\n0.942481 0.462432 0.217526 O\n0.028773 0.621824 0.442309 O\n0.445273 0.535044 0.088879 O\n0.669212 0.338806 0.477588 O\n0.549152 0.866347 0.723334 O\n0.790169 0.522667 0.664538 O\n0.069304 0.316043 0.745262 O\n0.360210 0.254665 0.686277 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 4.3981817408397985,
"density_atomic": 0.087132047617982,
"volume": 918.1466772220085,
"volume_molar": 6.911510660696527,
"formula_full": "Cr32 O48",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"energy": -706.6446142799999,
"energy_per_atom": -8.8330576785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.70061428,
"band_gap": 0.2747999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.998723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.906000Z",
"spacegroup": 1
},
{
"id": "mp-1223341",
"created_at": "2022-09-04T14:39:11.706299Z",
"structure_string": "K1 Sn2 F5\n1.0\n-2.677146 -4.636596 0.000190\n-1.670047 4.055222 -0.076687\n-0.165144 0.095564 -8.813299\nK Sn F\n1 2 5\ndirect\n0.989914 0.979729 0.993342 K\n0.343604 0.687203 0.311011 Sn\n0.703022 0.406475 0.606211 Sn\n0.648282 0.296594 0.834057 F\n0.351907 0.703657 0.077460 F\n0.340403 0.184958 0.262992 F\n0.844654 0.185117 0.263000 F\n0.996214 0.992267 0.658327 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Sn",
"F"
],
"chemical_system": "F-K-Sn",
"density": 3.7651440545484323,
"density_atomic": 0.048826051949531345,
"volume": 163.84695629843543,
"volume_molar": 12.333867924084336,
"formula_full": "K1 Sn2 F5",
"formula_reduced": "KSn2F5",
"formula_anonymous": "AB2C5",
"energy": -39.43233093,
"energy_per_atom": -4.92904136625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.12233093,
"band_gap": 2.1299,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.904000Z",
"spacegroup": 8
},
{
"id": "mp-765472",
"created_at": "2022-09-04T14:39:29.007677Z",
"structure_string": "K2 Ti12 O24\n1.0\n-5.143813 5.143813 4.474238\n5.143813 -5.143813 4.474238\n5.143813 5.143813 -4.474238\nK Ti O\n2 12 24\ndirect\n0.727091 0.727091 0.000000 K\n0.272909 0.272909 0.000000 K\n0.668199 0.150218 0.818416 Ti\n0.816605 0.999209 0.483521 Ti\n0.183395 0.000791 0.516479 Ti\n0.515687 0.333084 0.516479 Ti\n0.666916 0.183395 0.182604 Ti\n0.331801 0.849782 0.181584 Ti\n0.333084 0.816605 0.817396 Ti\n0.000791 0.484313 0.817396 Ti\n0.150218 0.331801 0.482019 Ti\n0.484313 0.666916 0.483521 Ti\n0.849782 0.668199 0.517981 Ti\n0.999209 0.515687 0.182604 Ti\n0.627986 0.989163 0.951122 O\n0.665533 0.960272 0.625806 O\n0.372967 0.999556 0.706121 O\n0.706565 0.333154 0.706121 O\n0.627033 0.000444 0.293879 O\n0.676864 0.627986 0.638823 O\n0.344245 0.295553 0.639797 O\n0.010837 0.961959 0.638823 O\n0.334467 0.039728 0.374194 O\n0.666846 0.372967 0.373411 O\n0.295553 0.655755 0.951308 O\n0.961959 0.323136 0.951122 O\n0.704447 0.344245 0.048692 O\n0.372014 0.010837 0.048878 O\n0.999556 0.293435 0.626589 O\n0.333154 0.627033 0.626589 O\n0.655755 0.704447 0.360203 O\n0.989163 0.038041 0.361177 O\n0.323136 0.372014 0.361177 O\n0.039728 0.665533 0.705261 O\n0.960272 0.334467 0.294739 O\n0.293435 0.666846 0.293879 O\n0.000444 0.706565 0.373411 O\n0.038041 0.676864 0.048878 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"K",
"Ti",
"O"
],
"chemical_system": "K-O-Ti",
"density": 3.63500576145939,
"density_atomic": 0.08024799306863283,
"volume": 473.5320915440235,
"volume_molar": 7.504412920145567,
"formula_full": "K2 Ti12 O24",
"formula_reduced": "KTi6O12",
"formula_anonymous": "AB6C12",
"energy": -344.58679937,
"energy_per_atom": -9.068073667631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.09879937000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9986243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.901000Z",
"spacegroup": 87
},
{
"id": "mp-1076561",
"created_at": "2022-09-04T14:39:28.673187Z",
"structure_string": "Sr4 Ca4 Ti1 Mn7 O24\n1.0\n5.445499 5.445865 0.000000\n-5.445499 5.445865 0.000000\n0.000000 0.003530 7.703495\nSr Ca Ti Mn O\n4 4 1 7 24\ndirect\n0.248349 0.751853 0.751842 Sr\n0.751704 0.751704 0.751915 Sr\n0.751853 0.248349 0.751842 Sr\n0.248201 0.248201 0.248097 Sr\n0.247493 0.752199 0.247649 Ca\n0.752475 0.752475 0.247658 Ca\n0.247706 0.247706 0.752241 Ca\n0.752199 0.247493 0.247649 Ca\n0.500003 0.500003 0.497393 Ti\n0.000109 0.499946 0.000817 Mn\n0.499946 0.499946 0.000362 Mn\n0.000071 0.499919 0.498791 Mn\n0.000068 0.000068 0.000885 Mn\n0.499946 0.000109 0.000817 Mn\n0.000098 0.000098 0.499055 Mn\n0.499919 0.000071 0.498791 Mn\n0.999998 0.750176 0.006636 O\n0.499942 0.749903 0.006858 O\n0.000012 0.749879 0.493330 O\n0.499971 0.752672 0.495475 O\n0.999981 0.249840 0.000929 O\n0.500068 0.250054 0.000776 O\n0.999976 0.250119 0.499300 O\n0.500057 0.247333 0.498683 O\n0.003035 0.497037 0.749971 O\n0.498302 0.498302 0.752727 O\n0.997016 0.502903 0.250131 O\n0.501521 0.501521 0.247335 O\n0.002867 0.002867 0.750164 O\n0.497037 0.003035 0.749971 O\n0.997202 0.997202 0.249791 O\n0.502903 0.997016 0.250131 O\n0.250054 0.500068 0.000776 O\n0.749903 0.499942 0.006858 O\n0.247333 0.500057 0.498683 O\n0.752672 0.499971 0.495475 O\n0.249840 0.999981 0.000929 O\n0.750176 0.999998 0.006636 O\n0.250119 0.999976 0.499300 O\n0.749879 0.000012 0.493330 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.823548921702376,
"density_atomic": 0.08754626789450819,
"volume": 456.9012587515363,
"volume_molar": 6.878809234057334,
"formula_full": "Sr4 Ca4 Ti1 Mn7 O24",
"formula_reduced": "Sr4Ca4TiMn7O24",
"formula_anonymous": "AB4C4D7E24",
"energy": -308.56582543,
"energy_per_atom": -7.7141456357500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.40182543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.5406185,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.900000Z",
"spacegroup": 8
},
{
"id": "mp-638276",
"created_at": "2022-09-04T14:39:36.172281Z",
"structure_string": "Li2 Eu8 C6 I6 N12\n1.0\n5.369299 -9.299900 0.000000\n5.369299 9.299900 0.000000\n0.000000 0.000000 6.801364\nLi Eu C I N\n2 8 6 6 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.212378 0.787622 0.750000 Eu\n0.212378 0.424756 0.750000 Eu\n0.424756 0.212378 0.250000 Eu\n0.575244 0.787622 0.750000 Eu\n0.787622 0.575244 0.250000 Eu\n0.787622 0.212378 0.250000 Eu\n0.333333 0.666667 0.250000 Eu\n0.666667 0.333333 0.750000 Eu\n0.500000 0.000000 0.500000 C\n0.500000 0.500000 0.000000 C\n0.500000 0.500000 0.500000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.000000 C\n0.000000 0.500000 0.000000 C\n0.737023 0.868511 0.250000 I\n0.262977 0.131489 0.750000 I\n0.131489 0.868511 0.250000 I\n0.868511 0.737023 0.750000 I\n0.131489 0.262977 0.250000 I\n0.868511 0.131489 0.750000 I\n0.867838 0.433919 0.474527 N\n0.433919 0.566081 0.974527 N\n0.433919 0.867838 0.525473 N\n0.132162 0.566081 0.525473 N\n0.132162 0.566081 0.974527 N\n0.566081 0.433919 0.474527 N\n0.566081 0.132162 0.025473 N\n0.566081 0.433919 0.025473 N\n0.433919 0.867838 0.974527 N\n0.566081 0.132162 0.474527 N\n0.867838 0.433919 0.025473 N\n0.433919 0.566081 0.525473 N\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Eu",
"C",
"I",
"N"
],
"chemical_system": "C-Eu-I-Li-N",
"density": 5.454550738436774,
"density_atomic": 0.05005610294849913,
"volume": 679.2378550719648,
"volume_molar": 12.030782272834857,
"formula_full": "Li2 Eu8 C6 I6 N12",
"formula_reduced": "LiEu4C3(IN2)3",
"formula_anonymous": "AB3C3D4E6",
"energy": -291.41381074,
"energy_per_atom": -8.57099443352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.80781074,
"band_gap": 0.4196,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 56.0003339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.898000Z",
"spacegroup": 194
},
{
"id": "mp-1224585",
"created_at": "2022-09-04T14:39:48.648258Z",
"structure_string": "In2 Hg8 As5 Br7\n1.0\n4.057143 -7.027178 0.000000\n4.057143 7.027178 0.000000\n0.000000 0.000000 14.092188\nIn Hg As Br\n2 8 5 7\ndirect\n0.000000 0.000000 0.312938 In\n0.000000 0.000000 0.687062 In\n0.666667 0.333333 0.249246 Hg\n0.333333 0.666667 0.750754 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.666667 0.333333 0.430405 As\n0.333333 0.666667 0.569595 As\n0.333333 0.666667 0.932216 As\n0.666667 0.333333 0.067784 As\n0.000000 0.000000 0.500000 As\n0.172060 0.344120 0.250395 Br\n0.655880 0.827940 0.250395 Br\n0.172060 0.827940 0.250395 Br\n0.827940 0.655880 0.749605 Br\n0.344120 0.172060 0.749605 Br\n0.827940 0.172060 0.749605 Br\n0.000000 0.000000 0.000000 Br\n",
"nsites": 22,
"nelements": 4,
"elements": [
"In",
"Hg",
"As",
"Br"
],
"chemical_system": "As-Br-Hg-In",
"density": 5.720728029284264,
"density_atomic": 0.02737871033787336,
"volume": 803.5440577187118,
"volume_molar": 21.99570646565294,
"formula_full": "In2 Hg8 As5 Br7",
"formula_reduced": "In2Hg8As5Br7",
"formula_anonymous": "A2B5C7D8",
"energy": -51.41895804,
"energy_per_atom": -2.3372253654545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.68095803999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0985934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.897000Z",
"spacegroup": 164
},
{
"id": "mp-728709",
"created_at": "2022-09-04T14:39:33.099208Z",
"structure_string": "Co8 P8 H32 Cl8 O24\n1.0\n7.466098 0.000000 0.000000\n0.000000 9.561864 0.000000\n0.000000 0.000000 13.403546\nCo P H Cl O\n8 8 32 8 24\ndirect\n0.618508 0.354814 0.501212 Co\n0.118508 0.645186 0.998788 Co\n0.381492 0.145186 0.001212 Co\n0.881492 0.854814 0.498788 Co\n0.381492 0.645186 0.498788 Co\n0.881492 0.354814 0.001212 Co\n0.618508 0.854814 0.998788 Co\n0.118508 0.145186 0.501212 Co\n0.725074 0.110141 0.151444 P\n0.225074 0.889859 0.348556 P\n0.274926 0.389859 0.651444 P\n0.774926 0.610141 0.848556 P\n0.274926 0.889859 0.848556 P\n0.774926 0.110141 0.651444 P\n0.725074 0.610141 0.348556 P\n0.225074 0.389859 0.151444 P\n0.798777 0.010072 0.216833 H\n0.298777 0.989928 0.283167 H\n0.201223 0.489928 0.716833 H\n0.701223 0.510072 0.783167 H\n0.201223 0.989928 0.783167 H\n0.701223 0.010072 0.716833 H\n0.798777 0.510072 0.283167 H\n0.298777 0.489928 0.216833 H\n0.631907 0.207044 0.211628 H\n0.131907 0.792956 0.288372 H\n0.368093 0.292956 0.711628 H\n0.868093 0.707044 0.788372 H\n0.368093 0.792956 0.788372 H\n0.868093 0.207044 0.711628 H\n0.631907 0.707044 0.288372 H\n0.131907 0.292956 0.211628 H\n0.071522 0.076894 0.088880 H\n0.571522 0.923106 0.411120 H\n0.928478 0.423106 0.588880 H\n0.428478 0.576894 0.911120 H\n0.928478 0.923106 0.911120 H\n0.428478 0.076894 0.588880 H\n0.071522 0.576894 0.411120 H\n0.571522 0.423106 0.088880 H\n0.206160 0.943268 0.094738 H\n0.706160 0.056732 0.405262 H\n0.793840 0.556732 0.594738 H\n0.293840 0.443268 0.905262 H\n0.793840 0.056732 0.905262 H\n0.293840 0.943268 0.594738 H\n0.206160 0.443268 0.405262 H\n0.706160 0.556732 0.094738 H\n0.375241 0.237750 0.400949 Cl\n0.875241 0.762250 0.099051 Cl\n0.624759 0.262250 0.900949 Cl\n0.124759 0.737750 0.599051 Cl\n0.624759 0.762250 0.599051 Cl\n0.124759 0.237750 0.900949 Cl\n0.375241 0.737750 0.099051 Cl\n0.875241 0.262250 0.400949 Cl\n0.584438 0.036434 0.085642 O\n0.084438 0.963566 0.414358 O\n0.415562 0.463566 0.585642 O\n0.915562 0.536434 0.914358 O\n0.415562 0.963566 0.914358 O\n0.915562 0.036434 0.585642 O\n0.584438 0.536434 0.414358 O\n0.084438 0.463566 0.085642 O\n0.198097 0.045841 0.095545 O\n0.698097 0.954159 0.404455 O\n0.801903 0.454159 0.595545 O\n0.301903 0.545841 0.904455 O\n0.801903 0.954159 0.904455 O\n0.301903 0.045841 0.595545 O\n0.198097 0.545841 0.404455 O\n0.698097 0.454159 0.095545 O\n0.880451 0.180948 0.096161 O\n0.380451 0.819052 0.403839 O\n0.119549 0.319052 0.596161 O\n0.619549 0.680948 0.903839 O\n0.119549 0.819052 0.903839 O\n0.619549 0.180948 0.596161 O\n0.880451 0.680948 0.403839 O\n0.380451 0.319052 0.096161 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Co",
"P",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-O-P",
"density": 2.4627031012370235,
"density_atomic": 0.0836053422972348,
"volume": 956.8766516807377,
"volume_molar": 7.203057357973616,
"formula_full": "Co8 P8 H32 Cl8 O24",
"formula_reduced": "CoPH4ClO3",
"formula_anonymous": "ABCD3E4",
"energy": -443.68854292,
"energy_per_atom": -5.546106786499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.18454292,
"band_gap": 3.5517,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0047523,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.897000Z",
"spacegroup": 61
},
{
"id": "mp-1174330",
"created_at": "2022-09-04T14:39:48.209594Z",
"structure_string": "Li8 Mn6 O14\n1.0\n3.000332 0.000000 0.000000\n1.155378 4.970525 0.000000\n0.801814 1.313659 17.440314\nLi Mn O\n8 6 14\ndirect\n0.628079 0.227017 0.785612 Li\n0.072512 0.356005 0.643194 Li\n0.500000 0.500000 0.500000 Li\n0.927488 0.643995 0.356806 Li\n0.371921 0.772983 0.214388 Li\n0.757046 0.940369 0.062148 Li\n0.242954 0.059631 0.937852 Li\n0.500000 0.500000 0.000000 Li\n0.932517 0.642436 0.862667 Mn\n0.067483 0.357564 0.137333 Mn\n0.370617 0.777873 0.715792 Mn\n0.786813 0.927824 0.572068 Mn\n0.213187 0.072176 0.427932 Mn\n0.629383 0.222127 0.284208 Mn\n0.336106 0.889830 0.821770 O\n0.692060 0.056221 0.676401 O\n0.114419 0.201757 0.531906 O\n0.542829 0.346104 0.388688 O\n0.969772 0.487885 0.245426 O\n0.479081 0.598010 0.112133 O\n0.850532 0.788199 0.955029 O\n0.030228 0.512115 0.754574 O\n0.457171 0.653896 0.611312 O\n0.885581 0.798243 0.468094 O\n0.307940 0.943779 0.323599 O\n0.663894 0.110170 0.178230 O\n0.149468 0.211801 0.044971 O\n0.520919 0.401990 0.887867 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8890717101762204,
"density_atomic": 0.10765449177885911,
"volume": 260.0913304901093,
"volume_molar": 5.593952152382565,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy": -198.98931262,
"energy_per_atom": -7.106761165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.36331262,
"band_gap": 0.6903000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.896000Z",
"spacegroup": 2
},
{
"id": "mp-20021",
"created_at": "2022-09-04T14:39:39.652003Z",
"structure_string": "Dy2 Sn4\n1.0\n2.226861 -8.104131 0.000000\n2.226861 8.104131 0.000000\n0.000000 0.000000 4.369881\nDy Sn\n2 4\ndirect\n0.903043 0.096957 0.750000 Dy\n0.096957 0.903043 0.250000 Dy\n0.566122 0.433878 0.750000 Sn\n0.433878 0.566122 0.250000 Sn\n0.251323 0.748677 0.750000 Sn\n0.748677 0.251323 0.250000 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Dy",
"Sn"
],
"chemical_system": "Dy-Sn",
"density": 8.420794107517617,
"density_atomic": 0.03804101378573793,
"volume": 157.7245031847568,
"volume_molar": 15.830652657994563,
"formula_full": "Dy2 Sn4",
"formula_reduced": "DySn2",
"formula_anonymous": "AB2",
"energy": -28.78534888,
"energy_per_atom": -4.797558146666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.78534888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.890000Z",
"spacegroup": 63
},
{
"id": "mp-556717",
"created_at": "2022-09-04T14:39:24.738557Z",
"structure_string": "Tl3 Ga9 S13 O2\n1.0\n4.879657 -8.451814 0.000000\n4.879657 8.451814 0.000000\n0.000000 0.000000 7.509324\nTl Ga S O\n3 9 13 2\ndirect\n0.333333 0.666667 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Tl\n0.804675 0.557951 0.264463 Ga\n0.071662 0.455391 0.000000 Ga\n0.804675 0.557951 0.735537 Ga\n0.753276 0.195325 0.735537 Ga\n0.544609 0.616271 0.000000 Ga\n0.442049 0.246724 0.264463 Ga\n0.442049 0.246724 0.735537 Ga\n0.383729 0.928338 0.000000 Ga\n0.753276 0.195325 0.264463 Ga\n0.683895 0.704459 0.254615 S\n0.359970 0.332508 0.500000 S\n0.956002 0.615751 0.000000 S\n0.972538 0.640030 0.500000 S\n0.020563 0.316105 0.254615 S\n0.384249 0.340251 0.000000 S\n0.667492 0.027462 0.500000 S\n0.683895 0.704459 0.745385 S\n0.020563 0.316105 0.745385 S\n0.295541 0.979437 0.254615 S\n0.659749 0.043998 0.000000 S\n0.295541 0.979437 0.745385 S\n0.333333 0.666667 0.000000 S\n0.666667 0.333333 0.736712 O\n0.666667 0.333333 0.263288 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Tl",
"Ga",
"S",
"O"
],
"chemical_system": "Ga-O-S-Tl",
"density": 4.529365922235316,
"density_atomic": 0.043590685517929065,
"volume": 619.3983801629998,
"volume_molar": 13.815200858731766,
"formula_full": "Tl3 Ga9 S13 O2",
"formula_reduced": "Tl3Ga9S13O2",
"formula_anonymous": "A2B3C9D13",
"energy": -127.80959389,
"energy_per_atom": -4.733688662592592,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.89659389,
"band_gap": 2.2101,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009202,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.890000Z",
"spacegroup": 174
}
]
}