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_above_hull&page=53",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=51",
"results": [
{
"id": "mp-1233896",
"created_at": "2022-09-04T14:48:12.893821Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n10.225143 -0.400686 6.460558\n4.393254 4.713974 0.492869\n-1.327597 0.047939 8.219332\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.935962 0.563882 0.515542 Rb\n0.538375 0.462175 0.496412 Rb\n0.282116 0.518637 0.208305 Mg\n0.245072 0.010799 0.014930 Cu\n0.196238 0.500351 0.854339 Cu\n0.746070 0.996523 0.988416 Cu\n0.749180 0.501189 0.994094 Cu\n0.139551 0.212657 0.823964 H\n0.385651 0.783247 0.188289 H\n0.501162 0.538362 0.002162 H\n0.734167 0.262765 0.786311 H\n0.921691 0.557161 0.027352 H\n0.406639 0.095841 0.334318 S\n0.084156 0.890254 0.685190 S\n0.953247 0.044790 0.273242 S\n0.525454 0.998781 0.791307 S\n0.045751 0.142173 0.231258 O\n0.075799 0.734092 0.205446 O\n0.275283 0.225123 0.287544 O\n0.341760 0.160428 0.534782 O\n0.126250 0.305959 0.933671 O\n0.378609 0.692750 0.098632 O\n0.178175 0.784881 0.479395 O\n0.482724 0.215584 0.254381 O\n0.197265 0.775838 0.760954 O\n0.389706 0.301616 0.914174 O\n0.518476 0.789822 0.238572 O\n0.864639 0.128153 0.173920 O\n0.452742 0.868428 0.805693 O\n0.847378 0.155785 0.477166 O\n0.677709 0.324529 0.923200 O\n0.808952 0.687808 0.058714 O\n0.607929 0.971195 0.598345 O\n0.634792 0.868436 0.866167 O\n0.979013 0.195664 0.755356 O\n0.992556 0.796822 0.754395 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Rb",
"Mg",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-Rb-S",
"density": 3.3129598154007223,
"density_atomic": 0.07956466002608051,
"volume": 452.46218595290367,
"volume_molar": 7.568863812182446,
"formula_full": "Rb2 Mg1 Cu4 H5 S4 O20",
"formula_reduced": "Rb2MgCu4H5(SO5)4",
"formula_anonymous": "AB2C4D4E5F20",
"energy": -212.41702698,
"energy_per_atom": -5.900472971666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.67702698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0170255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.496000Z",
"spacegroup": 1
},
{
"id": "mp-22210",
"created_at": "2022-09-04T14:48:12.898207Z",
"structure_string": "Co2 As1\n1.0\n1.957800 -3.391010 0.000000\n1.957800 3.391010 0.000000\n0.000000 0.000000 2.760496\nCo As\n2 1\ndirect\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.500000 Co\n0.000000 0.000000 0.500000 As\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Co",
"As"
],
"chemical_system": "As-Co",
"density": 8.734027607821071,
"density_atomic": 0.08184774944881343,
"volume": 36.65342077458297,
"volume_molar": 7.357735308001562,
"formula_full": "Co2 As1",
"formula_reduced": "Co2As",
"formula_anonymous": "AB2",
"energy": -18.71646105,
"energy_per_atom": -6.23882035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.71646105,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5531726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.345000Z",
"spacegroup": 187
},
{
"id": "mp-1220881",
"created_at": "2022-09-04T14:48:12.904806Z",
"structure_string": "Na1 Ti2 Tl1 O6\n1.0\n-3.861718 3.861718 0.000000\n-3.861718 -3.861718 0.000000\n-3.861718 0.000000 4.109710\nNa Ti Tl O\n1 2 1 6\ndirect\n0.999514 0.999514 0.000971 Na\n0.758312 0.258312 0.483376 Ti\n0.258312 0.758312 0.483376 Ti\n0.479056 0.479056 0.041889 Tl\n0.039568 0.539568 0.920863 O\n0.539568 0.039568 0.920863 O\n0.048193 0.048193 0.410596 O\n0.541212 0.541212 0.410596 O\n0.541212 0.048193 0.410596 O\n0.048193 0.541212 0.410596 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Ti",
"Tl",
"O"
],
"chemical_system": "Na-O-Ti-Tl",
"density": 5.677642819703491,
"density_atomic": 0.08158263236477878,
"volume": 122.5751083304986,
"volume_molar": 7.381645560385112,
"formula_full": "Na1 Ti2 Tl1 O6",
"formula_reduced": "NaTi2TlO6",
"formula_anonymous": "ABC2D6",
"energy": -74.50599968,
"energy_per_atom": -7.450599968000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.38399968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.959000Z",
"spacegroup": 107
},
{
"id": "mp-570596",
"created_at": "2022-09-04T14:48:12.910918Z",
"structure_string": "Nd4 Ni34\n1.0\n4.161670 -7.208224 0.000000\n4.161670 7.208224 0.000000\n0.000000 0.000000 8.066672\nNd Ni\n4 34\ndirect\n0.000000 0.000000 0.250000 Nd\n0.000000 0.000000 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.833880 0.166120 0.481184 Ni\n0.332240 0.166120 0.018816 Ni\n0.166120 0.332240 0.518816 Ni\n0.671142 0.625536 0.750000 Ni\n0.666667 0.333333 0.895716 Ni\n0.333333 0.666667 0.395716 Ni\n0.667760 0.833880 0.981184 Ni\n0.374464 0.328858 0.750000 Ni\n0.045605 0.374464 0.250000 Ni\n0.833880 0.166120 0.018816 Ni\n0.625536 0.954395 0.250000 Ni\n0.954395 0.625536 0.750000 Ni\n0.332240 0.166120 0.481184 Ni\n0.833880 0.667760 0.481184 Ni\n0.166120 0.332240 0.981184 Ni\n0.833880 0.667760 0.018816 Ni\n0.666667 0.333333 0.604284 Ni\n0.667760 0.833880 0.518816 Ni\n0.000000 0.500000 0.000000 Ni\n0.328858 0.954395 0.250000 Ni\n0.328858 0.374464 0.250000 Ni\n0.333333 0.666667 0.104284 Ni\n0.166120 0.833880 0.518816 Ni\n0.045605 0.671142 0.250000 Ni\n0.671142 0.045605 0.750000 Ni\n0.166120 0.833880 0.981184 Ni\n0.625536 0.671142 0.250000 Ni\n0.500000 0.500000 0.000000 Ni\n0.954395 0.328858 0.750000 Ni\n0.374464 0.045605 0.750000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Nd",
"Ni"
],
"chemical_system": "Nd-Ni",
"density": 8.826561132007164,
"density_atomic": 0.07851692605397737,
"volume": 483.97207977648617,
"volume_molar": 7.669863127168288,
"formula_full": "Nd4 Ni34",
"formula_reduced": "Nd2Ni17",
"formula_anonymous": "A2B17",
"energy": -221.76709824,
"energy_per_atom": -5.835976269473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.76709824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0713215,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.480000Z",
"spacegroup": 194
},
{
"id": "mp-1291335",
"created_at": "2022-09-04T14:48:12.914144Z",
"structure_string": "Li6 Fe6 B6 O18\n1.0\n0.010990 0.008892 6.301733\n4.098024 7.100927 0.016776\n-4.093780 7.106187 3.153688\nLi Fe B O\n6 6 6 18\ndirect\n0.901537 0.281200 0.702305 Li\n0.397484 0.281707 0.701609 Li\n0.109663 0.016253 0.281183 Li\n0.608651 0.016455 0.281593 Li\n0.238845 0.701640 0.016924 Li\n0.744235 0.702684 0.016180 Li\n0.505950 0.376324 0.989743 Fe\n0.808858 0.631585 0.382318 Fe\n0.181474 0.989795 0.634252 Fe\n0.003984 0.368796 0.992723 Fe\n0.315348 0.638168 0.368914 Fe\n0.680595 0.992810 0.637301 Fe\n0.084388 0.333202 0.333247 B\n0.583842 0.334331 0.332364 B\n0.999816 0.997482 0.001166 B\n0.500294 0.001395 0.999322 B\n0.415712 0.666969 0.666770 B\n0.916508 0.666485 0.666608 B\n0.599486 0.110098 0.803631 O\n0.099852 0.107377 0.805476 O\n0.944903 0.085670 0.109413 O\n0.445164 0.087801 0.107931 O\n0.955435 0.802531 0.088216 O\n0.456531 0.805671 0.085406 O\n0.031786 0.137529 0.440537 O\n0.532061 0.139322 0.439140 O\n0.040784 0.439896 0.421825 O\n0.539259 0.441252 0.420835 O\n0.179819 0.421377 0.138294 O\n0.680232 0.422897 0.136874 O\n0.358933 0.471847 0.782510 O\n0.860785 0.471409 0.781934 O\n0.375161 0.783288 0.745525 O\n0.874397 0.782299 0.745638 O\n0.513922 0.746298 0.471343 O\n0.014303 0.746159 0.470953 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.302540891996987,
"density_atomic": 0.09813725932011201,
"volume": 366.8331503182935,
"volume_molar": 6.136446851808341,
"formula_full": "Li6 Fe6 B6 O18",
"formula_reduced": "LiFeBO3",
"formula_anonymous": "ABCD3",
"energy": -275.16710854,
"energy_per_atom": -7.643530792777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.26510854,
"band_gap": 3.0565,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.322000Z",
"spacegroup": 8
},
{
"id": "mp-562631",
"created_at": "2022-09-04T14:48:12.993663Z",
"structure_string": "K4 S2 O8\n1.0\n2.721342 -4.713503 0.000000\n2.721342 4.713503 0.000000\n0.000000 0.000000 9.563305\nK S O\n4 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.666667 0.333333 0.921130 K\n0.000000 0.000000 0.500000 K\n0.333333 0.666667 0.078870 K\n0.333333 0.666667 0.715826 S\n0.666667 0.333333 0.284174 S\n0.666667 0.333333 0.436951 O\n0.333333 0.666667 0.563049 O\n0.865903 0.731805 0.760716 O\n0.268195 0.134097 0.760716 O\n0.134097 0.865903 0.239284 O\n0.134097 0.268195 0.239284 O\n0.731805 0.865903 0.239284 O\n0.865903 0.134097 0.760716 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"S",
"O"
],
"chemical_system": "K-O-S",
"density": 2.358901976542859,
"density_atomic": 0.05706411955687125,
"volume": 245.33805320604867,
"volume_molar": 10.55328778707996,
"formula_full": "K4 S2 O8",
"formula_reduced": "K2SO4",
"formula_anonymous": "AB2C4",
"energy": -58.81431906000001,
"energy_per_atom": -4.201022790000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.31831906,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997914,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:35.615000Z",
"spacegroup": 164
},
{
"id": "mp-1174308",
"created_at": "2022-09-04T14:48:12.907640Z",
"structure_string": "Li8 Mn6 O14\n1.0\n5.098506 0.000000 0.000000\n-1.723385 -5.569738 0.000000\n-1.451186 0.438271 -9.164701\nLi Mn O\n8 6 14\ndirect\n0.361266 0.712542 0.220117 Li\n0.638734 0.287458 0.779883 Li\n0.774889 0.571456 0.086683 Li\n0.084283 0.143704 0.631218 Li\n0.225111 0.428544 0.913317 Li\n0.500000 0.000000 0.500000 Li\n0.915717 0.856296 0.368782 Li\n0.500000 0.500000 0.500000 Li\n0.925375 0.355520 0.367244 Mn\n0.074625 0.644480 0.632756 Mn\n0.218189 0.927983 0.925901 Mn\n0.781811 0.072017 0.074099 Mn\n0.350617 0.214386 0.226870 Mn\n0.649383 0.785614 0.773130 Mn\n0.184410 0.660629 0.441477 O\n0.504590 0.231742 0.995994 O\n0.639270 0.510278 0.284970 O\n0.935243 0.085681 0.856907 O\n0.052678 0.377594 0.167603 O\n0.365503 0.944982 0.705219 O\n0.810559 0.807393 0.573550 O\n0.495410 0.768258 0.004006 O\n0.815590 0.339371 0.558523 O\n0.947322 0.622406 0.832397 O\n0.189441 0.192607 0.426450 O\n0.360730 0.489722 0.715030 O\n0.634497 0.055018 0.294781 O\n0.064757 0.914319 0.143093 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.886653510388839,
"density_atomic": 0.1075875529079586,
"volume": 260.25315422829686,
"volume_molar": 5.5974325999885455,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy": -199.42456695,
"energy_per_atom": -7.1223059625000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.79856695,
"band_gap": 0.0005999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0008012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.252000Z",
"spacegroup": 2
},
{
"id": "mp-780241",
"created_at": "2022-09-04T14:48:12.914707Z",
"structure_string": "Na40 Gd8 O32\n1.0\n15.083983 0.000000 0.000000\n0.000000 15.083983 0.000000\n0.000000 0.000000 5.546357\nNa Gd O\n40 8 32\ndirect\n0.763814 0.236186 0.000000 Na\n0.736186 0.263814 0.500000 Na\n0.236186 0.236186 0.000000 Na\n0.263814 0.263814 0.500000 Na\n0.104736 0.351367 0.560714 Na\n0.895264 0.351367 0.560714 Na\n0.372420 0.372420 0.000000 Na\n0.627580 0.372420 0.000000 Na\n0.851367 0.395264 0.060714 Na\n0.148633 0.395264 0.060714 Na\n0.000000 0.500000 0.123413 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.623413 Na\n0.851367 0.604736 0.060714 Na\n0.148633 0.604736 0.060714 Na\n0.372420 0.627580 0.000000 Na\n0.627580 0.627580 0.000000 Na\n0.895264 0.648633 0.560714 Na\n0.104736 0.648633 0.560714 Na\n0.763814 0.763814 0.000000 Na\n0.736186 0.736186 0.500000 Na\n0.236186 0.763814 0.000000 Na\n0.263814 0.736186 0.500000 Na\n0.395264 0.851367 0.939286 Na\n0.604736 0.851367 0.939286 Na\n0.872420 0.872420 0.500000 Na\n0.127580 0.872420 0.500000 Na\n0.351367 0.895264 0.439286 Na\n0.648633 0.895264 0.439286 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.876587 Na\n0.500000 0.000000 0.376587 Na\n0.351367 0.104736 0.439286 Na\n0.648633 0.104736 0.439286 Na\n0.872420 0.127580 0.500000 Na\n0.127580 0.127580 0.500000 Na\n0.395264 0.148633 0.939286 Na\n0.604736 0.148633 0.939286 Na\n0.500000 0.264698 0.464706 Gd\n0.264698 0.500000 0.535294 Gd\n0.735302 0.500000 0.535294 Gd\n0.500000 0.735302 0.464706 Gd\n0.000000 0.764698 0.035294 Gd\n0.764698 0.000000 0.964706 Gd\n0.235302 0.000000 0.964706 Gd\n0.000000 0.235302 0.035294 Gd\n0.877381 0.256387 0.251146 O\n0.122619 0.256387 0.251146 O\n0.756387 0.377381 0.751146 O\n0.243613 0.377381 0.751146 O\n0.000000 0.372341 0.864132 O\n0.500000 0.369742 0.742505 O\n0.872341 0.500000 0.364132 O\n0.369742 0.500000 0.257495 O\n0.630258 0.500000 0.257495 O\n0.127659 0.500000 0.364132 O\n0.500000 0.630258 0.742505 O\n0.000000 0.627659 0.864132 O\n0.243613 0.622619 0.751146 O\n0.756387 0.622619 0.751146 O\n0.877381 0.743613 0.251146 O\n0.122619 0.743613 0.251146 O\n0.377381 0.756387 0.248854 O\n0.622619 0.756387 0.248854 O\n0.743613 0.877381 0.748854 O\n0.256387 0.877381 0.748854 O\n0.500000 0.872341 0.635868 O\n0.000000 0.869742 0.757495 O\n0.869742 0.000000 0.242505 O\n0.130258 0.000000 0.242505 O\n0.372341 0.000000 0.135868 O\n0.627659 0.000000 0.135868 O\n0.000000 0.130258 0.757495 O\n0.500000 0.127659 0.635868 O\n0.743613 0.122619 0.748854 O\n0.256387 0.122619 0.748854 O\n0.377381 0.243613 0.248854 O\n0.622619 0.243613 0.248854 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Na",
"Gd",
"O"
],
"chemical_system": "Gd-Na-O",
"density": 3.539095764220964,
"density_atomic": 0.06339428358283716,
"volume": 1261.9434352541296,
"volume_molar": 9.499501247822895,
"formula_full": "Na40 Gd8 O32",
"formula_reduced": "Na5GdO4",
"formula_anonymous": "AB4C5",
"energy": -486.593441,
"energy_per_atom": -6.0824180125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -464.609441,
"band_gap": 1.9635,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 55.8637914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.653000Z",
"spacegroup": 137
},
{
"id": "mp-722022",
"created_at": "2022-09-04T14:48:12.933716Z",
"structure_string": "Bi2 C8 S4 Cl6 O4\n1.0\n4.380294 8.412163 0.000000\n-4.380294 8.412163 0.000000\n0.000000 3.414209 9.136428\nBi C S Cl O\n2 8 4 6 4\ndirect\n0.065035 0.546154 0.321435 Bi\n0.453846 0.934965 0.678565 Bi\n0.325163 0.018048 0.301434 C\n0.981952 0.674837 0.698566 C\n0.318258 0.921702 0.238070 C\n0.078298 0.681742 0.761930 C\n0.711043 0.344785 0.224860 C\n0.655215 0.288957 0.775140 C\n0.667399 0.251800 0.194522 C\n0.748200 0.332601 0.805478 C\n0.186865 0.866873 0.235973 S\n0.133127 0.813135 0.764027 S\n0.764429 0.402766 0.329132 S\n0.597234 0.235571 0.670868 S\n0.933672 0.827003 0.133756 Cl\n0.172997 0.066328 0.866244 Cl\n0.689356 0.717655 0.468409 Cl\n0.282345 0.310644 0.531591 Cl\n0.295405 0.386547 0.120248 Cl\n0.613453 0.704595 0.879752 Cl\n0.255322 0.676532 0.296627 O\n0.323468 0.744678 0.703373 O\n0.930396 0.402019 0.262850 O\n0.597981 0.069604 0.737150 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Bi",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "Bi-C-Cl-O-S",
"density": 2.266509968392587,
"density_atomic": 0.03564461020951454,
"volume": 673.313576973658,
"volume_molar": 16.894954733976927,
"formula_full": "Bi2 C8 S4 Cl6 O4",
"formula_reduced": "BiC4S2Cl3O2",
"formula_anonymous": "AB2C2D3E4",
"energy": -124.2314171,
"energy_per_atom": -5.176309045833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.7994171,
"band_gap": 0.5074,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.565000Z",
"spacegroup": 5
},
{
"id": "mp-1229084",
"created_at": "2022-09-04T14:48:12.945142Z",
"structure_string": "Ag1 W2 Br6 O2\n1.0\n1.934653 7.246986 0.000000\n-1.934653 7.246986 0.000000\n0.000000 4.150002 10.762952\nAg W Br O\n1 2 6 2\ndirect\n0.257371 0.257371 0.472561 Ag\n0.087973 0.087973 0.823431 W\n0.915809 0.915809 0.173070 W\n0.275598 0.275598 0.710763 Br\n0.726427 0.726427 0.296516 Br\n0.110732 0.110732 0.043065 Br\n0.891965 0.891965 0.954531 Br\n0.052929 0.052929 0.622147 Br\n0.944955 0.944955 0.376970 Br\n0.585534 0.585534 0.827648 O\n0.416109 0.416109 0.166999 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Ag",
"W",
"Br",
"O"
],
"chemical_system": "Ag-Br-O-W",
"density": 5.430397077960874,
"density_atomic": 0.03644775495655075,
"volume": 301.8018534505915,
"volume_molar": 16.52266584643958,
"formula_full": "Ag1 W2 Br6 O2",
"formula_reduced": "AgW2(Br3O)2",
"formula_anonymous": "AB2C2D6",
"energy": -60.53244002,
"energy_per_atom": -5.502949092727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.07844002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9989639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.625000Z",
"spacegroup": 8
},
{
"id": "mp-863360",
"created_at": "2022-09-04T14:48:12.964238Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n4.900703 8.406869 0.000000\n-4.900703 8.406869 0.000000\n0.000000 0.284741 14.365307\nLi V P O\n6 6 16 58\ndirect\n0.772263 0.323119 0.942445 Li\n0.323119 0.772263 0.442445 Li\n0.679988 0.085733 0.060025 Li\n0.085733 0.679988 0.560025 Li\n0.077872 0.929993 0.009376 Li\n0.929993 0.077872 0.509376 Li\n0.563053 0.433894 0.747140 V\n0.433894 0.563053 0.247140 V\n0.562049 0.996749 0.253267 V\n0.435097 0.001590 0.748704 V\n0.996749 0.562049 0.753267 V\n0.001590 0.435097 0.248704 V\n0.917162 0.784038 0.162907 P\n0.784038 0.917162 0.662907 P\n0.916903 0.306444 0.657295 P\n0.662331 0.665665 0.866628 P\n0.665665 0.662331 0.366628 P\n0.774629 0.316542 0.158322 P\n0.688262 0.222435 0.337772 P\n0.306444 0.916903 0.157295 P\n0.685946 0.086841 0.844191 P\n0.316542 0.774629 0.658322 P\n0.222435 0.688262 0.837772 P\n0.330064 0.337337 0.632782 P\n0.337337 0.330064 0.132782 P\n0.086841 0.685946 0.344191 P\n0.215406 0.085567 0.338281 P\n0.085567 0.215406 0.838281 P\n0.018731 0.756854 0.435944 O\n0.918001 0.739920 0.665506 O\n0.756854 0.018731 0.935944 O\n0.739920 0.918001 0.165506 O\n0.924906 0.620506 0.172324 O\n0.813156 0.662538 0.818279 O\n0.924335 0.460473 0.670408 O\n0.996846 0.205596 0.920876 O\n0.916955 0.344717 0.164918 O\n0.662538 0.813156 0.318279 O\n0.620506 0.924906 0.672324 O\n0.813138 0.521523 0.318864 O\n0.669100 0.666914 0.969355 O\n0.666914 0.669100 0.469355 O\n0.667299 0.512914 0.829539 O\n0.460473 0.924335 0.170408 O\n0.521523 0.813138 0.818864 O\n0.740653 0.348751 0.672578 O\n0.791429 0.200906 0.243252 O\n0.782431 0.207749 0.419994 O\n0.768017 0.240929 0.069573 O\n0.620425 0.475880 0.175800 O\n0.512914 0.667299 0.329539 O\n0.658470 0.258838 0.835135 O\n0.475880 0.620425 0.675800 O\n0.344717 0.916955 0.664918 O\n0.803694 0.989475 0.760329 O\n0.809238 0.999078 0.582634 O\n0.205596 0.996846 0.420876 O\n0.647383 0.087061 0.329500 O\n0.533873 0.382231 0.325665 O\n0.348751 0.740653 0.172578 O\n0.477287 0.338262 0.680296 O\n0.382231 0.533873 0.825665 O\n0.207749 0.782431 0.919994 O\n0.240929 0.768017 0.569573 O\n0.200906 0.791429 0.743252 O\n0.258838 0.658470 0.335135 O\n0.488091 0.182944 0.172378 O\n0.528449 0.088606 0.824457 O\n0.338262 0.477287 0.180296 O\n0.339847 0.338167 0.029919 O\n0.338167 0.339847 0.529919 O\n0.182944 0.488091 0.672378 O\n0.377256 0.082467 0.325737 O\n0.332134 0.188647 0.678491 O\n0.087061 0.647383 0.829500 O\n0.989475 0.803694 0.260329 O\n0.999078 0.809238 0.082634 O\n0.088606 0.528449 0.324457 O\n0.188647 0.332134 0.178491 O\n0.082467 0.377256 0.825737 O\n0.259667 0.081256 0.832390 O\n0.217073 0.984337 0.071123 O\n0.195635 0.005888 0.245855 O\n0.081256 0.259667 0.332390 O\n0.984337 0.217073 0.571123 O\n0.005888 0.195635 0.745855 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.484225102776575,
"density_atomic": 0.07265422596092298,
"volume": 1183.6888888783294,
"volume_molar": 8.288768726596858,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -657.26483565,
"energy_per_atom": -7.642614368023256,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.21883565,
"band_gap": 1.2455,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.59e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.811000Z",
"spacegroup": 9
},
{
"id": "mp-1043461",
"created_at": "2022-09-04T14:48:10.952624Z",
"structure_string": "Ni4 Sb4 P8 O36\n1.0\n6.398521 0.000000 0.000000\n0.000000 7.881027 0.000000\n0.000000 0.000000 14.069832\nNi Sb P O\n4 4 8 36\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.750000 0.652136 0.876697 Sb\n0.250000 0.347864 0.123303 Sb\n0.250000 0.152136 0.623303 Sb\n0.750000 0.847864 0.376697 Sb\n0.250000 0.655032 0.940421 P\n0.750000 0.344968 0.059579 P\n0.750000 0.155032 0.559579 P\n0.250000 0.844968 0.440421 P\n0.750000 0.606984 0.685567 P\n0.250000 0.393016 0.314433 P\n0.250000 0.106984 0.814433 P\n0.750000 0.893016 0.185567 P\n0.449761 0.406195 0.374025 O\n0.949761 0.593805 0.625975 O\n0.550239 0.906195 0.125975 O\n0.050239 0.093805 0.874025 O\n0.550239 0.593805 0.625975 O\n0.050239 0.406195 0.374025 O\n0.449761 0.093805 0.874025 O\n0.949761 0.906195 0.125975 O\n0.250000 0.665060 0.482119 O\n0.750000 0.334940 0.517881 O\n0.750000 0.165060 0.017881 O\n0.250000 0.834940 0.982119 O\n0.750000 0.854730 0.953551 O\n0.250000 0.145270 0.046449 O\n0.250000 0.354730 0.546449 O\n0.750000 0.645270 0.453551 O\n0.750000 0.775168 0.747630 O\n0.250000 0.224832 0.252370 O\n0.250000 0.275168 0.752370 O\n0.750000 0.724832 0.247630 O\n0.060093 0.869270 0.373336 O\n0.560093 0.130730 0.626664 O\n0.939907 0.369270 0.126664 O\n0.439907 0.630730 0.873336 O\n0.939907 0.130730 0.626664 O\n0.439907 0.869270 0.373336 O\n0.060093 0.630730 0.873336 O\n0.560093 0.369270 0.126664 O\n0.750000 0.025840 0.272105 O\n0.250000 0.974160 0.727895 O\n0.250000 0.525840 0.227895 O\n0.750000 0.474160 0.772105 O\n0.750000 0.019823 0.481148 O\n0.250000 0.980177 0.518852 O\n0.250000 0.519823 0.018852 O\n0.750000 0.480177 0.981148 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Ni-O-P-Sb",
"density": 3.617344315526351,
"density_atomic": 0.07329123110887222,
"volume": 709.4982471061968,
"volume_molar": 8.216727525089961,
"formula_full": "Ni4 Sb4 P8 O36",
"formula_reduced": "NiSbP2O9",
"formula_anonymous": "ABC2D9",
"energy": -368.96442542,
"energy_per_atom": -7.095469719615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.06842542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.959000Z",
"spacegroup": 62
}
]
}