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=-is_stable&page=12194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12192",
"results": [
{
"id": "mp-1047448",
"created_at": "2022-09-04T14:44:04.704080Z",
"structure_string": "Al1 Ni1 W2 O8\n1.0\n5.037610 0.000000 0.000000\n-2.052461 5.125775 0.000000\n-0.193601 -2.020040 5.292409\nAl Ni W O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Ni\n0.747898 0.500699 0.813808 W\n0.252102 0.499301 0.186192 W\n0.209961 0.777271 0.439373 O\n0.229917 0.236388 0.326410 O\n0.149737 0.695945 0.953510 O\n0.326419 0.278915 0.819712 O\n0.770083 0.763612 0.673590 O\n0.790039 0.222729 0.560627 O\n0.850263 0.304055 0.046490 O\n0.673581 0.721085 0.180288 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Al",
"Ni",
"W",
"O"
],
"chemical_system": "Al-Ni-O-W",
"density": 7.063978968300273,
"density_atomic": 0.08780995726244385,
"volume": 136.6587614219507,
"volume_molar": 6.8581524780853735,
"formula_full": "Al1 Ni1 W2 O8",
"formula_reduced": "AlNi(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -99.81713205,
"energy_per_atom": -8.3180943375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.90413205,
"band_gap": 1.2513999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0002476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.888000Z",
"spacegroup": 2
},
{
"id": "mp-643701",
"created_at": "2022-09-04T14:44:04.711307Z",
"structure_string": "Tl4 P4 H8 O16\n1.0\n4.509637 0.000000 0.000000\n0.000000 6.589993 0.000000\n0.000000 0.000000 14.436273\nTl P H O\n4 4 8 16\ndirect\n0.000000 0.750000 0.871421 Tl\n0.500000 0.250000 0.628579 Tl\n0.000000 0.250000 0.128579 Tl\n0.500000 0.750000 0.371421 Tl\n0.000000 0.750000 0.624732 P\n0.500000 0.250000 0.875268 P\n0.000000 0.250000 0.375268 P\n0.500000 0.750000 0.124732 P\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.000000 0.750000 0.184544 H\n0.500000 0.250000 0.315456 H\n0.000000 0.250000 0.815456 H\n0.500000 0.750000 0.684544 H\n0.129608 0.576610 0.563835 O\n0.370392 0.076610 0.936165 O\n0.629608 0.423390 0.936165 O\n0.870392 0.923390 0.563835 O\n0.870392 0.423390 0.436165 O\n0.629608 0.923390 0.063835 O\n0.370392 0.576610 0.063835 O\n0.129608 0.076610 0.436165 O\n0.742974 0.671704 0.687662 O\n0.757026 0.171704 0.812338 O\n0.242974 0.328296 0.812338 O\n0.257026 0.828296 0.687662 O\n0.257026 0.328296 0.312338 O\n0.242974 0.828296 0.187662 O\n0.757026 0.671704 0.187662 O\n0.742974 0.171704 0.312338 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Tl",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Tl",
"density": 4.665823039948373,
"density_atomic": 0.07458789550182475,
"volume": 429.0240364700615,
"volume_molar": 8.073884803269012,
"formula_full": "Tl4 P4 H8 O16",
"formula_reduced": "TlP(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -198.75484503,
"energy_per_atom": -6.2110889071875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.76284503,
"band_gap": 3.9882,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052569,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.917000Z",
"spacegroup": 60
},
{
"id": "mp-1204561",
"created_at": "2022-09-04T14:44:04.740372Z",
"structure_string": "Sr6 Ti2 Si8 O30\n1.0\n7.703121 0.000000 0.000000\n0.000000 7.820070 0.000000\n0.000000 2.591823 10.940514\nSr Ti Si O\n6 2 8 30\ndirect\n0.250000 0.644952 0.106083 Sr\n0.750000 0.355048 0.893917 Sr\n0.250000 0.292421 0.411950 Sr\n0.750000 0.707579 0.588050 Sr\n0.750000 0.604144 0.259358 Sr\n0.250000 0.395856 0.740642 Sr\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.045910 0.874715 0.301599 Si\n0.545910 0.125285 0.698401 Si\n0.954090 0.125285 0.698401 Si\n0.454090 0.874715 0.301599 Si\n0.960692 0.256261 0.199740 Si\n0.460692 0.743739 0.800260 Si\n0.039308 0.743739 0.800260 Si\n0.539308 0.256261 0.199740 Si\n0.250000 0.809036 0.309124 O\n0.750000 0.190964 0.690876 O\n0.972614 0.853553 0.168799 O\n0.472614 0.146447 0.831201 O\n0.027386 0.146447 0.831201 O\n0.527386 0.853553 0.168799 O\n0.938130 0.749492 0.409389 O\n0.438130 0.250508 0.590611 O\n0.061870 0.250508 0.590611 O\n0.561870 0.749492 0.409389 O\n0.043822 0.086964 0.303642 O\n0.543822 0.913036 0.696358 O\n0.956178 0.913036 0.696358 O\n0.456178 0.086964 0.303642 O\n0.041620 0.431331 0.229964 O\n0.541620 0.568669 0.770036 O\n0.958380 0.568669 0.770036 O\n0.458380 0.431331 0.229964 O\n0.989972 0.226423 0.061290 O\n0.489972 0.773577 0.938710 O\n0.010028 0.773577 0.938710 O\n0.510028 0.226423 0.061290 O\n0.750000 0.263099 0.226097 O\n0.250000 0.736901 0.773903 O\n0.250000 0.980424 0.020157 O\n0.750000 0.019576 0.979843 O\n0.750000 0.595718 0.022274 O\n0.250000 0.404282 0.977726 O\n0.250000 0.569918 0.500011 O\n0.750000 0.430082 0.499989 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Sr-Ti",
"density": 3.3413105029400736,
"density_atomic": 0.06979796249299905,
"volume": 659.0450259148172,
"volume_molar": 8.62796068094973,
"formula_full": "Sr6 Ti2 Si8 O30",
"formula_reduced": "Sr3TiSi4O15",
"formula_anonymous": "AB3C4D15",
"energy": -353.58346648,
"energy_per_atom": -7.686597097391305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.97346648,
"band_gap": 0.4074,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.998241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.737000Z",
"spacegroup": 11
},
{
"id": "mp-1218524",
"created_at": "2022-09-04T14:44:04.827649Z",
"structure_string": "Sr6 Zn1 Ru2 O12\n1.0\n2.785319 8.359467 0.000000\n-2.785319 8.359467 0.000000\n0.000000 2.784356 6.405427\nSr Zn Ru O\n6 1 2 12\ndirect\n0.207876 0.207876 0.704675 Sr\n0.889381 0.889381 0.705470 Sr\n0.547974 0.547974 0.714642 Sr\n0.792124 0.792124 0.295325 Sr\n0.452026 0.452026 0.285358 Sr\n0.110619 0.110619 0.294530 Sr\n0.000000 0.000000 0.000000 Zn\n0.670254 0.670254 0.001469 Ru\n0.329746 0.329746 0.998531 Ru\n0.279485 0.279485 0.321907 O\n0.944386 0.944386 0.330030 O\n0.613566 0.613566 0.321167 O\n0.720515 0.720515 0.678093 O\n0.386434 0.386434 0.678833 O\n0.055614 0.055614 0.669970 O\n0.000000 0.500000 0.000000 O\n0.650953 0.172223 0.000727 O\n0.349047 0.827777 0.999273 O\n0.500000 0.000000 0.000000 O\n0.172223 0.650953 0.000727 O\n0.827777 0.349047 0.999273 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Sr",
"Zn",
"Ru",
"O"
],
"chemical_system": "O-Ru-Sr-Zn",
"density": 5.484905269674754,
"density_atomic": 0.07040243553681871,
"volume": 298.2851351643584,
"volume_molar": 8.553881288454248,
"formula_full": "Sr6 Zn1 Ru2 O12",
"formula_reduced": "Sr6Zn(RuO6)2",
"formula_anonymous": "AB2C6D12",
"energy": -141.93010726,
"energy_per_atom": -6.758576536190477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.68610726,
"band_gap": 0.0649999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.454000Z",
"spacegroup": 12
},
{
"id": "mp-1019279",
"created_at": "2022-09-04T14:44:04.961593Z",
"structure_string": "Sr2 Zn2 Sn2\n1.0\n2.335261 -4.044790 0.000000\n2.335261 4.044790 0.000000\n0.000000 0.000000 9.109709\nSr Zn Sn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.250000 Sn\n0.666667 0.333333 0.750000 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sr",
"Zn",
"Sn"
],
"chemical_system": "Sn-Sr-Zn",
"density": 5.24402992356822,
"density_atomic": 0.03486465287679723,
"volume": 172.09406963558382,
"volume_molar": 17.272911855112127,
"formula_full": "Sr2 Zn2 Sn2",
"formula_reduced": "SrZnSn",
"formula_anonymous": "ABC",
"energy": -17.0335379,
"energy_per_atom": -2.838922983333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.0335379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011444,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.518000Z",
"spacegroup": 194
},
{
"id": "mp-1006367",
"created_at": "2022-09-04T14:44:04.689913Z",
"structure_string": "Ce8 Hf4 Se20\n1.0\n7.707539 0.000000 0.000000\n0.000000 8.449925 0.000000\n0.000000 0.000000 11.971076\nCe Hf Se\n8 4 20\ndirect\n0.551908 0.501467 0.673709 Ce\n0.051908 0.498533 0.826291 Ce\n0.948092 0.998533 0.173709 Ce\n0.448092 0.001467 0.326291 Ce\n0.448092 0.498533 0.326291 Ce\n0.948092 0.501467 0.173709 Ce\n0.051908 0.001467 0.826291 Ce\n0.551908 0.998533 0.673709 Ce\n0.075331 0.250000 0.509105 Hf\n0.575331 0.750000 0.990895 Hf\n0.424669 0.250000 0.009105 Hf\n0.924669 0.750000 0.490895 Hf\n0.334795 0.250000 0.791037 Se\n0.834795 0.750000 0.708963 Se\n0.165205 0.250000 0.291037 Se\n0.665205 0.750000 0.208963 Se\n0.054811 0.250000 0.005723 Se\n0.554811 0.750000 0.494277 Se\n0.445189 0.250000 0.505723 Se\n0.945189 0.750000 0.994277 Se\n0.853330 0.250000 0.689810 Se\n0.353330 0.750000 0.810190 Se\n0.646670 0.250000 0.189810 Se\n0.146670 0.750000 0.310190 Se\n0.676370 0.462300 0.922975 Se\n0.176370 0.537700 0.577025 Se\n0.823630 0.037700 0.422975 Se\n0.323630 0.962300 0.077025 Se\n0.323630 0.537700 0.077025 Se\n0.823630 0.462300 0.422975 Se\n0.176370 0.962300 0.577025 Se\n0.676370 0.037700 0.922975 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ce",
"Hf",
"Se"
],
"chemical_system": "Ce-Hf-Se",
"density": 7.27146696480004,
"density_atomic": 0.04104386071721514,
"volume": 779.6537518844602,
"volume_molar": 14.672451993469796,
"formula_full": "Ce8 Hf4 Se20",
"formula_reduced": "Ce2HfSe5",
"formula_anonymous": "AB2C5",
"energy": -219.33850823,
"energy_per_atom": -6.8543283821875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.89850823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.339000Z",
"spacegroup": 62
},
{
"id": "mp-26825",
"created_at": "2022-09-04T14:44:04.738972Z",
"structure_string": "Li6 Fe4 P6 O24\n1.0\n6.379660 5.800821 0.000000\n-6.379660 5.800821 0.000000\n0.000000 2.699565 5.822055\nLi Fe P O\n6 4 6 24\ndirect\n0.709881 0.290119 0.750000 Li\n0.500000 0.500000 0.000000 Li\n0.290119 0.709881 0.250000 Li\n0.033984 0.966016 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.966016 0.033984 0.750000 Li\n0.364322 0.059335 0.372597 Fe\n0.059335 0.364322 0.872597 Fe\n0.940665 0.635678 0.127403 Fe\n0.635678 0.940665 0.627403 Fe\n0.663100 0.868060 0.129617 P\n0.292759 0.707241 0.750000 P\n0.707241 0.292759 0.250000 P\n0.336900 0.131940 0.870383 P\n0.868060 0.663100 0.629617 P\n0.131940 0.336900 0.370383 P\n0.272202 0.820933 0.528438 O\n0.045175 0.387340 0.185324 O\n0.154396 0.151173 0.408071 O\n0.327033 0.006161 0.106432 O\n0.672967 0.993839 0.893568 O\n0.845604 0.848827 0.591928 O\n0.954825 0.612660 0.814676 O\n0.993839 0.672967 0.393568 O\n0.848827 0.845604 0.091929 O\n0.612660 0.954825 0.314676 O\n0.707630 0.543197 0.698363 O\n0.151173 0.154396 0.908071 O\n0.179067 0.727798 0.971562 O\n0.543197 0.707630 0.198363 O\n0.470854 0.736258 0.761568 O\n0.736258 0.470854 0.261568 O\n0.263742 0.529146 0.738432 O\n0.727798 0.179067 0.471562 O\n0.456803 0.292370 0.801637 O\n0.820933 0.272202 0.028438 O\n0.529146 0.263742 0.238432 O\n0.292370 0.456803 0.301637 O\n0.387340 0.045175 0.685324 O\n0.006161 0.327033 0.606432 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.217113784646637,
"density_atomic": 0.09282537098598141,
"volume": 430.91667262004097,
"volume_molar": 6.4876021458718105,
"formula_full": "Li6 Fe4 P6 O24",
"formula_reduced": "Li3Fe2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -295.35909399,
"energy_per_atom": -7.38397734975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.84709399,
"band_gap": 1.9116,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0018377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.591000Z",
"spacegroup": 15
},
{
"id": "mp-24182",
"created_at": "2022-09-04T14:44:04.823257Z",
"structure_string": "Rb4 Zn2 H24 Se4 O28\n1.0\n12.808541 0.000000 0.000000\n0.000000 6.456038 0.000000\n0.000000 2.393363 9.106209\nRb Zn H Se O\n4 2 24 4 28\ndirect\n0.346348 0.656203 0.133579 Rb\n0.846348 0.343797 0.366421 Rb\n0.653652 0.343797 0.866421 Rb\n0.153652 0.656203 0.633579 Rb\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.638349 0.676378 0.528354 H\n0.138349 0.323622 0.971646 H\n0.361651 0.323622 0.471646 H\n0.861651 0.676378 0.028354 H\n0.557771 0.665824 0.402550 H\n0.057771 0.334176 0.097450 H\n0.404190 0.071438 0.230105 H\n0.904190 0.928562 0.269895 H\n0.595810 0.928562 0.769895 H\n0.095810 0.071438 0.730105 H\n0.372600 0.902801 0.741451 H\n0.872600 0.097199 0.758549 H\n0.627400 0.097199 0.258549 H\n0.127400 0.902801 0.241451 H\n0.409326 0.682025 0.706667 H\n0.909326 0.317975 0.793333 H\n0.590674 0.317975 0.293333 H\n0.090674 0.682025 0.206667 H\n0.816593 0.998866 0.147420 H\n0.316593 0.001134 0.352580 H\n0.942229 0.665824 0.902550 H\n0.442229 0.334176 0.597450 H\n0.683407 0.998866 0.647420 H\n0.183407 0.001134 0.852580 H\n0.140163 0.266968 0.403577 Se\n0.640163 0.733032 0.096423 Se\n0.359837 0.266968 0.903577 Se\n0.859837 0.733032 0.596423 Se\n0.612388 0.167560 0.338625 O\n0.887612 0.167560 0.838625 O\n0.109762 0.972980 0.828780 O\n0.609762 0.027020 0.671220 O\n0.890238 0.027020 0.171220 O\n0.390238 0.972980 0.328780 O\n0.935858 0.706888 0.997212 O\n0.112388 0.832440 0.161375 O\n0.064142 0.293112 0.002788 O\n0.564142 0.706888 0.497212 O\n0.318224 0.033531 0.874142 O\n0.818224 0.966469 0.625858 O\n0.681776 0.966469 0.125858 O\n0.181776 0.033531 0.374142 O\n0.435422 0.400109 0.763826 O\n0.935422 0.599891 0.736174 O\n0.564578 0.599891 0.236174 O\n0.064578 0.400109 0.263826 O\n0.430428 0.224773 0.057498 O\n0.930428 0.775227 0.442502 O\n0.569572 0.775227 0.942502 O\n0.069572 0.224773 0.557498 O\n0.435858 0.293112 0.502788 O\n0.756842 0.577024 0.585764 O\n0.743158 0.577024 0.085764 O\n0.243158 0.422976 0.414236 O\n0.387612 0.832440 0.661375 O\n0.256842 0.422976 0.914236 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Rb",
"Zn",
"H",
"Se",
"O"
],
"chemical_system": "H-O-Rb-Se-Zn",
"density": 2.7800878229131993,
"density_atomic": 0.08233572898352826,
"volume": 753.014526808932,
"volume_molar": 7.314128185109972,
"formula_full": "Rb4 Zn2 H24 Se4 O28",
"formula_reduced": "Rb2ZnH12(SeO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -328.93616874,
"energy_per_atom": -5.305422076451613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.70016874,
"band_gap": 3.6833,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000444,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.467000Z",
"spacegroup": 14
},
{
"id": "mp-1246672",
"created_at": "2022-09-04T14:44:04.833866Z",
"structure_string": "Fe2 Ni10 N8\n1.0\n8.560633 0.000000 0.000000\n0.000000 5.804328 0.000000\n0.000000 0.000000 4.080507\nFe Ni N\n2 10 8\ndirect\n0.750000 0.250000 0.722599 Fe\n0.250000 0.750000 0.277401 Fe\n0.589159 0.536246 0.285948 Ni\n0.910841 0.536246 0.285948 Ni\n0.589159 0.963754 0.285948 Ni\n0.910841 0.963754 0.285948 Ni\n0.410841 0.463754 0.714052 Ni\n0.089159 0.463754 0.714052 Ni\n0.410841 0.036246 0.714052 Ni\n0.089159 0.036246 0.714052 Ni\n0.750000 0.750000 0.797295 Ni\n0.250000 0.250000 0.202705 Ni\n0.750000 0.023426 0.011836 N\n0.750000 0.476574 0.011836 N\n0.250000 0.976574 0.988164 N\n0.250000 0.523426 0.988164 N\n0.442470 0.750000 0.482714 N\n0.057530 0.750000 0.482714 N\n0.557530 0.250000 0.517286 N\n0.942470 0.250000 0.517286 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"N"
],
"chemical_system": "Fe-N-Ni",
"density": 6.639346248848847,
"density_atomic": 0.09864113102116806,
"volume": 202.75517720602843,
"volume_molar": 6.105101084767233,
"formula_full": "Fe2 Ni10 N8",
"formula_reduced": "FeNi5N4",
"formula_anonymous": "AB4C5",
"energy": -140.3447616,
"energy_per_atom": -7.01723808,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.4567616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4307089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.006000Z",
"spacegroup": 59
},
{
"id": "mp-753381",
"created_at": "2022-09-04T14:44:04.901868Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.400971 0.000000 0.000000\n0.000000 14.704735 0.000002\n0.000000 0.000001 4.861678\nLi Mn P O\n4 4 4 16\ndirect\n0.000000 0.248492 0.750001 Li\n0.000000 0.751509 0.250001 Li\n0.500000 0.251509 0.250001 Li\n0.500000 0.748492 0.750001 Li\n0.999999 0.929563 0.749994 Mn\n0.500007 0.570432 0.249984 Mn\n0.000001 0.070414 0.249999 Mn\n0.499999 0.429584 0.750000 Mn\n0.000000 0.385878 0.250001 P\n0.000000 0.614122 0.750001 P\n0.500000 0.885879 0.250001 P\n0.500000 0.114123 0.750001 P\n0.182537 0.326478 0.460081 O\n0.182542 0.673523 0.960083 O\n0.317462 0.173523 0.960081 O\n0.317458 0.826477 0.460083 O\n0.682538 0.173523 0.539921 O\n0.682542 0.826478 0.039919 O\n0.817463 0.326478 0.039921 O\n0.817457 0.673523 0.539918 O\n0.267450 0.054730 0.591730 O\n0.267450 0.945272 0.091734 O\n0.232551 0.445271 0.091730 O\n0.232550 0.554728 0.591734 O\n0.767450 0.554728 0.908269 O\n0.767448 0.445271 0.408272 O\n0.732550 0.054730 0.908271 O\n0.732549 0.945272 0.408268 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.3113328570669314,
"density_atomic": 0.08899510731108858,
"volume": 314.6240377251758,
"volume_molar": 6.7668222916448535,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -217.1966473,
"energy_per_atom": -7.757023117857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.5326473,
"band_gap": 3.2011,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.626000Z",
"spacegroup": 60
},
{
"id": "mp-705896",
"created_at": "2022-09-04T14:44:04.906527Z",
"structure_string": "Mg2 V2 Fe2 Mo6 O28\n1.0\n9.112288 0.000000 0.000000\n0.000000 8.425578 0.000000\n0.000000 3.347765 8.068975\nMg V Fe Mo O\n2 2 2 6 28\ndirect\n0.995947 0.753920 0.429117 Mg\n0.495947 0.246080 0.570883 Mg\n0.142980 0.115557 0.091229 V\n0.642980 0.884443 0.908771 V\n0.500743 0.238873 0.938663 Fe\n0.000743 0.761127 0.061337 Fe\n0.118148 0.045089 0.642871 Mo\n0.618148 0.954911 0.357129 Mo\n0.359204 0.617194 0.597713 Mo\n0.382752 0.550146 0.140005 Mo\n0.859204 0.382806 0.402287 Mo\n0.882752 0.449854 0.859995 Mo\n0.990892 0.237038 0.564818 O\n0.301243 0.113106 0.607309 O\n0.167961 0.190666 0.236608 O\n0.572367 0.099329 0.449526 O\n0.308875 0.126782 0.990515 O\n0.072367 0.900671 0.550474 O\n0.589118 0.058957 0.139692 O\n0.801243 0.886894 0.392691 O\n0.573167 0.099758 0.810249 O\n0.329310 0.704732 0.744037 O\n0.073167 0.900242 0.189751 O\n0.490892 0.762962 0.435182 O\n0.089118 0.941043 0.860308 O\n0.808875 0.873218 0.009485 O\n0.189387 0.613046 0.504346 O\n0.907947 0.552949 0.642278 O\n0.511423 0.734785 0.063643 O\n0.929799 0.600713 0.294464 O\n0.667961 0.809334 0.763392 O\n0.429799 0.399287 0.705536 O\n0.198041 0.625590 0.100579 O\n0.407947 0.447051 0.357722 O\n0.930697 0.597188 0.953759 O\n0.689387 0.386954 0.495654 O\n0.430697 0.402812 0.046241 O\n0.829310 0.295268 0.255963 O\n0.698041 0.374410 0.899421 O\n0.011423 0.265215 0.936357 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Mg",
"V",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mg-Mo-O-V",
"density": 3.446506502491606,
"density_atomic": 0.06456757572154295,
"volume": 619.5059912502494,
"volume_molar": 9.326880702430826,
"formula_full": "Mg2 V2 Fe2 Mo6 O28",
"formula_reduced": "MgVFeMo3O14",
"formula_anonymous": "ABCD3E14",
"energy": -326.34383929,
"energy_per_atom": -8.15859598225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.98383929,
"band_gap": 2.3731,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0059912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.050000Z",
"spacegroup": 4
},
{
"id": "mp-567716",
"created_at": "2022-09-04T14:44:06.477652Z",
"structure_string": "Al4 Tl4 Cl16\n1.0\n7.211595 0.000000 0.000000\n0.000000 9.477818 0.000000\n0.000000 0.000000 11.096319\nAl Tl Cl\n4 4 16\ndirect\n0.250000 0.312666 0.434470 Al\n0.250000 0.187334 0.934470 Al\n0.750000 0.687334 0.565530 Al\n0.750000 0.812666 0.065530 Al\n0.750000 0.184293 0.685953 Tl\n0.250000 0.684293 0.814047 Tl\n0.250000 0.815707 0.314047 Tl\n0.750000 0.315707 0.185953 Tl\n0.493482 0.178899 0.424749 Cl\n0.250000 0.452446 0.281363 Cl\n0.506518 0.678899 0.075251 Cl\n0.993482 0.678899 0.075251 Cl\n0.493482 0.321101 0.924749 Cl\n0.750000 0.547554 0.718637 Cl\n0.250000 0.047554 0.781363 Cl\n0.750000 0.925316 0.897694 Cl\n0.993482 0.821101 0.575251 Cl\n0.506518 0.821101 0.575251 Cl\n0.750000 0.952446 0.218637 Cl\n0.250000 0.074684 0.102306 Cl\n0.006518 0.178899 0.424749 Cl\n0.250000 0.425316 0.602306 Cl\n0.750000 0.574684 0.397694 Cl\n0.006518 0.321101 0.924749 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"Tl",
"Cl"
],
"chemical_system": "Al-Cl-Tl",
"density": 3.268173790501819,
"density_atomic": 0.03164409025251791,
"volume": 758.435455356165,
"volume_molar": 19.03085445637301,
"formula_full": "Al4 Tl4 Cl16",
"formula_reduced": "AlTlCl4",
"formula_anonymous": "ABC4",
"energy": -98.12020008,
"energy_per_atom": -4.08834167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.29620008,
"band_gap": 4.7337,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009356,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.022000Z",
"spacegroup": 62
}
]
}