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=5",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=3",
"results": [
{
"id": "mp-1035407",
"created_at": "2022-09-04T14:39:10.747592Z",
"structure_string": "Rb1 Li1 Mg14 O15\n1.0\n8.494316 0.000000 0.000000\n0.000000 8.755519 0.000000\n0.000000 0.000000 4.361565\nRb Li Mg O\n1 1 14 15\ndirect\n0.091602 0.500000 -0.000000 Rb\n0.983306 -0.000000 -0.000000 Li\n0.502693 -0.000000 -0.000000 Mg\n0.522129 0.500000 -0.000000 Mg\n0.992948 0.237270 0.500000 Mg\n0.992948 0.762730 0.500000 Mg\n0.497066 0.251135 0.500000 Mg\n0.497066 0.748865 0.500000 Mg\n0.240896 -0.000000 0.500000 Mg\n0.250867 0.500000 0.500000 Mg\n0.752579 -0.000000 0.500000 Mg\n0.764465 0.500000 0.500000 Mg\n0.238848 0.215433 -0.000000 Mg\n0.238848 0.784567 -0.000000 Mg\n0.761752 0.249812 -0.000000 Mg\n0.761752 0.750188 -0.000000 Mg\n0.266062 -0.000000 -0.000000 O\n0.734535 -0.000000 -0.000000 O\n0.747307 0.500000 -0.000000 O\n0.244645 0.261387 0.500000 O\n0.244645 0.738613 0.500000 O\n0.743365 0.250549 0.500000 O\n0.743365 0.749451 0.500000 O\n0.000571 -0.000000 0.500000 O\n0.997019 0.500000 0.500000 O\n0.492062 -0.000000 0.500000 O\n0.484797 0.500000 0.500000 O\n0.000669 0.229028 0.000000 O\n0.000669 0.770972 -0.000000 O\n0.480261 0.265337 -0.000000 O\n0.480261 0.734663 -0.000000 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Mg",
"O"
],
"chemical_system": "Li-Mg-O-Rb",
"density": 3.443486386648888,
"density_atomic": 0.09556723844507381,
"volume": 324.3789451739458,
"volume_molar": 6.301469894896208,
"formula_full": "Rb1 Li1 Mg14 O15",
"formula_reduced": "RbLiMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -183.08021128,
"energy_per_atom": -5.905813267096773,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.77521128,
"band_gap": 4.9847,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.104000Z",
"spacegroup": 25
},
{
"id": "mp-21275",
"created_at": "2022-09-04T14:39:08.950141Z",
"structure_string": "Ni4 Sb8 O16\n1.0\n6.056630 0.000000 0.000000\n0.000000 8.477577 0.000000\n0.000000 0.000000 8.477577\nNi Sb O\n4 8 16\ndirect\n0.750000 0.500000 0.000000 Ni\n0.250000 0.500000 0.000000 Ni\n0.250000 0.000000 0.500000 Ni\n0.750000 0.000000 0.500000 Ni\n0.000000 0.827864 0.835148 Sb\n0.500000 0.164852 0.827864 Sb\n0.500000 0.835148 0.172136 Sb\n0.000000 0.172136 0.164852 Sb\n0.000000 0.672136 0.335148 Sb\n0.000000 0.327864 0.664852 Sb\n0.500000 0.664852 0.672136 Sb\n0.500000 0.335148 0.327864 Sb\n0.500000 0.862752 0.402553 O\n0.500000 0.137248 0.597447 O\n0.000000 0.402553 0.137248 O\n0.000000 0.597447 0.862752 O\n0.000000 0.902553 0.362752 O\n0.500000 0.637248 0.902553 O\n0.500000 0.362752 0.097447 O\n0.000000 0.097447 0.637248 O\n0.750000 0.676500 0.176500 O\n0.250000 0.823500 0.676500 O\n0.250000 0.176500 0.323500 O\n0.750000 0.323500 0.823500 O\n0.250000 0.676500 0.176500 O\n0.750000 0.823500 0.676500 O\n0.750000 0.176500 0.323500 O\n0.250000 0.323500 0.823500 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ni",
"Sb",
"O"
],
"chemical_system": "Ni-O-Sb",
"density": 5.588122841463149,
"density_atomic": 0.06432554904949407,
"volume": 435.2858298722943,
"volume_molar": 9.361973351158461,
"formula_full": "Ni4 Sb8 O16",
"formula_reduced": "Ni(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -180.76743097,
"energy_per_atom": -6.455979677499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.61143097,
"band_gap": 1.7233,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.189000Z",
"spacegroup": 135
},
{
"id": "mp-1233857",
"created_at": "2022-09-04T14:39:10.419046Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.120316 5.302003 6.456388\n3.199218 5.342992 -6.451850\n-6.058427 -0.050308 -6.336214\nMg Ag Pb O\n1 14 6 18\ndirect\n0.475171 0.961311 0.567180 Mg\n0.842960 0.160584 0.680057 Ag\n0.170168 0.322520 0.841748 Ag\n0.700891 0.828356 0.872592 Ag\n0.328774 0.161029 0.167195 Ag\n0.104132 0.920674 0.940566 Ag\n0.255842 0.718035 0.786609 Ag\n0.419466 0.585895 0.591357 Ag\n0.593985 0.407198 0.416816 Ag\n0.750543 0.233021 0.262546 Ag\n0.909086 0.060900 0.090153 Ag\n0.003122 0.488133 0.516397 Ag\n0.832082 0.642992 0.194219 Ag\n0.157780 0.820056 0.345462 Ag\n0.497902 0.491412 0.007334 Ag\n0.503181 0.162525 0.835208 Pb\n0.834138 0.490406 0.846623 Pb\n0.172722 0.160219 0.504109 Pb\n0.842368 0.827583 0.524037 Pb\n0.166553 0.486898 0.180955 Pb\n0.503797 0.827124 0.195797 Pb\n0.774080 0.219632 0.864193 O\n0.562621 0.431662 0.817959 O\n0.902769 0.098686 0.492113 O\n0.233732 0.140538 0.776054 O\n0.877821 0.761644 0.797855 O\n0.481562 0.910215 0.806525 O\n0.103313 0.502429 0.906382 O\n0.441112 0.176342 0.547093 O\n0.816060 0.555363 0.572995 O\n0.518007 0.109795 0.103857 O\n0.191056 0.425915 0.456060 O\n0.895842 0.463991 0.122462 O\n0.564256 0.833896 0.477119 O\n0.140409 0.217158 0.231904 O\n0.788391 0.837544 0.257222 O\n0.430994 0.541413 0.198503 O\n0.121643 0.892710 0.538419 O\n0.215380 0.750489 0.163740 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Mg",
"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-Mg-O-Pb",
"density": 8.089024660241288,
"density_atomic": 0.061971104981190614,
"volume": 629.325554415033,
"volume_molar": 9.71765916039069,
"formula_full": "Mg1 Ag14 Pb6 O18",
"formula_reduced": "MgAg14(PbO3)6",
"formula_anonymous": "AB6C14D18",
"energy": -186.78873968,
"energy_per_atom": -4.789454863589744,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.42273968,
"band_gap": 0.1263999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32Z",
"spacegroup": 1
},
{
"id": "mp-630773",
"created_at": "2022-09-04T14:39:09.336969Z",
"structure_string": "Cd2 In2 Ga2 S8\n1.0\n1.956869 -3.389396 0.000000\n1.956869 3.389396 0.000000\n0.000000 0.000000 25.361872\nCd In Ga S\n2 2 2 8\ndirect\n0.000000 0.000000 0.246083 Cd\n0.000000 0.000000 0.753917 Cd\n0.666667 0.333333 0.397494 In\n0.333333 0.666667 0.602506 In\n0.666667 0.333333 0.897703 Ga\n0.333333 0.666667 0.102297 Ga\n0.666667 0.333333 0.557469 S\n0.333333 0.666667 0.697082 S\n0.666667 0.333333 0.065584 S\n0.333333 0.666667 0.442531 S\n0.666667 0.333333 0.810380 S\n0.666667 0.333333 0.302918 S\n0.333333 0.666667 0.189620 S\n0.333333 0.666667 0.934416 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cd",
"In",
"Ga",
"S"
],
"chemical_system": "Cd-Ga-In-S",
"density": 4.197485818326552,
"density_atomic": 0.041613348897399975,
"volume": 336.4305053774398,
"volume_molar": 14.47165613814914,
"formula_full": "Cd2 In2 Ga2 S8",
"formula_reduced": "CdInGaS4",
"formula_anonymous": "ABCD4",
"energy": -58.27086338,
"energy_per_atom": -4.162204527142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.24686338,
"band_gap": 0.2643,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.973000Z",
"spacegroup": 164
},
{
"id": "mp-559756",
"created_at": "2022-09-04T14:39:10.158961Z",
"structure_string": "Pr4 Sc4 O12\n1.0\n5.643130 0.000000 0.000000\n0.000000 5.855536 0.000000\n0.000000 0.000000 8.111865\nPr Sc O\n4 4 12\ndirect\n0.985229 0.054550 0.750000 Pr\n0.514771 0.554550 0.750000 Pr\n0.485229 0.445450 0.250000 Pr\n0.014771 0.945450 0.250000 Pr\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.699914 0.299438 0.556433 O\n0.893429 0.539454 0.250000 O\n0.800086 0.799438 0.943567 O\n0.106571 0.460546 0.750000 O\n0.300086 0.700562 0.056433 O\n0.199914 0.200562 0.443567 O\n0.800086 0.799438 0.556433 O\n0.393429 0.960546 0.750000 O\n0.300086 0.700562 0.443567 O\n0.199914 0.200562 0.056433 O\n0.699914 0.299438 0.943567 O\n0.606571 0.039454 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"Sc",
"O"
],
"chemical_system": "O-Pr-Sc",
"density": 5.795099290314211,
"density_atomic": 0.07461438620416408,
"volume": 268.044823759253,
"volume_molar": 8.07101829333807,
"formula_full": "Pr4 Sc4 O12",
"formula_reduced": "PrScO3",
"formula_anonymous": "ABC3",
"energy": -181.45810217,
"energy_per_atom": -9.072905108499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.21410217,
"band_gap": 4.2605,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.463000Z",
"spacegroup": 62
},
{
"id": "mp-1031286",
"created_at": "2022-09-04T14:39:08.761044Z",
"structure_string": "K1 Rb1 Mg6 O7\n1.0\n8.022175 0.000000 0.000000\n0.000000 4.929044 0.000000\n0.000000 0.000000 4.929044\nK Rb Mg O\n1 1 6 7\ndirect\n0.021504 -0.000000 0.000000 K\n0.442246 -0.000000 0.000000 Rb\n0.001913 0.500000 0.500000 Mg\n0.508331 0.500000 0.500000 Mg\n0.253551 0.000000 0.500000 Mg\n0.750218 -0.000000 0.500000 Mg\n0.253551 0.500000 -0.000000 Mg\n0.750218 0.500000 0.000000 Mg\n0.738231 -0.000000 0.000000 O\n0.255349 0.500000 0.500000 O\n0.755118 0.500000 0.500000 O\n0.014696 0.000000 0.500000 O\n0.495189 0.000000 0.500000 O\n0.014696 0.500000 0.000000 O\n0.495189 0.500000 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"K",
"Rb",
"Mg",
"O"
],
"chemical_system": "K-Mg-O-Rb",
"density": 3.257918832264808,
"density_atomic": 0.07696153788561017,
"volume": 194.90255018415655,
"volume_molar": 7.824870611279698,
"formula_full": "K1 Rb1 Mg6 O7",
"formula_reduced": "KRbMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -78.14436125,
"energy_per_atom": -5.209624083333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.33536125,
"band_gap": 3.0730000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.424000Z",
"spacegroup": 99
},
{
"id": "mp-1522015",
"created_at": "2022-09-04T14:39:08.966307Z",
"structure_string": "Na1 Sr1 La1 W1 O6\n1.0\n0.000000 -4.087906 -4.087906\n4.087906 -0.000000 -4.087906\n4.087906 -4.087906 -0.000000\nNa Sr La W O\n1 1 1 1 6\ndirect\n-0.000000 0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 W\n0.736661 0.263339 0.263339 O\n0.263339 0.736661 0.736661 O\n0.736661 0.263339 0.736661 O\n0.263339 0.736661 0.263339 O\n0.736661 0.736661 0.263339 O\n0.263339 0.263339 0.736661 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"La",
"W",
"O"
],
"chemical_system": "La-Na-O-Sr-W",
"density": 6.433697861507281,
"density_atomic": 0.07319262144043955,
"volume": 136.6257937371118,
"volume_molar": 8.227797613316136,
"formula_full": "Na1 Sr1 La1 W1 O6",
"formula_reduced": "NaSrLaWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.43570431,
"energy_per_atom": -7.843570431000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.87570431,
"band_gap": 2.754,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.740000Z",
"spacegroup": 216
},
{
"id": "mp-9167",
"created_at": "2022-09-04T14:39:08.588856Z",
"structure_string": "Sr4 C4 N8\n1.0\n4.001494 0.000000 0.000000\n0.000000 5.438244 0.000000\n0.000000 0.000000 12.566052\nSr C N\n4 4 8\ndirect\n0.250000 0.386132 0.630422 Sr\n0.750000 0.613868 0.369578 Sr\n0.750000 0.886132 0.869578 Sr\n0.250000 0.113868 0.130422 Sr\n0.750000 0.884289 0.623033 C\n0.250000 0.384289 0.876967 C\n0.750000 0.615711 0.123033 C\n0.250000 0.115711 0.376967 C\n0.250000 0.316682 0.423343 N\n0.250000 0.183318 0.923343 N\n0.750000 0.683318 0.576657 N\n0.750000 0.816682 0.076657 N\n0.250000 0.918025 0.327533 N\n0.750000 0.081975 0.672467 N\n0.750000 0.418025 0.172467 N\n0.250000 0.581975 0.827533 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"C",
"N"
],
"chemical_system": "C-N-Sr",
"density": 3.1004884823342738,
"density_atomic": 0.058511370511690766,
"volume": 273.4511234325497,
"volume_molar": 10.29225722681843,
"formula_full": "Sr4 C4 N8",
"formula_reduced": "SrCN2",
"formula_anonymous": "ABC2",
"energy": -126.8888691,
"energy_per_atom": -7.93055431875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.0008691,
"band_gap": 3.6025000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.841000Z",
"spacegroup": 62
},
{
"id": "mp-554625",
"created_at": "2022-09-04T14:39:08.962655Z",
"structure_string": "Sb4 S8 N4 Cl32\n1.0\n11.715743 0.000000 0.000000\n0.000000 7.795097 0.000000\n0.000000 2.424208 16.454809\nSb S N Cl\n4 8 4 32\ndirect\n0.800311 0.753925 0.846953 Sb\n0.699689 0.753925 0.346953 Sb\n0.199689 0.246075 0.153047 Sb\n0.300311 0.246075 0.653047 Sb\n0.721023 0.200479 0.982161 S\n0.278977 0.799521 0.017839 S\n0.215732 0.716948 0.852863 S\n0.221023 0.799521 0.517839 S\n0.778977 0.200479 0.482161 S\n0.784268 0.283052 0.147137 S\n0.284268 0.716948 0.352863 S\n0.715732 0.283052 0.647137 S\n0.218738 0.765213 0.939417 N\n0.781262 0.234787 0.060583 N\n0.718738 0.234787 0.560583 N\n0.281262 0.765213 0.439417 N\n0.845528 0.975755 0.322100 Cl\n0.336594 0.458541 0.186529 Cl\n0.450115 0.770769 0.008778 Cl\n0.654472 0.975755 0.822100 Cl\n0.433999 0.034762 0.618015 Cl\n0.049885 0.770769 0.508778 Cl\n0.373890 0.673894 0.813360 Cl\n0.058607 0.471610 0.125056 Cl\n0.154472 0.024245 0.677900 Cl\n0.642175 0.812037 0.207019 Cl\n0.933999 0.965238 0.881985 Cl\n0.066001 0.034762 0.118015 Cl\n0.950115 0.229231 0.491222 Cl\n0.626110 0.326106 0.186640 Cl\n0.558607 0.528390 0.374944 Cl\n0.761531 0.698129 0.487967 Cl\n0.261531 0.301871 0.012033 Cl\n0.238469 0.301871 0.512033 Cl\n0.566001 0.965238 0.381985 Cl\n0.549885 0.229231 0.991222 Cl\n0.345528 0.024245 0.177900 Cl\n0.663406 0.541459 0.813471 Cl\n0.441393 0.471610 0.625056 Cl\n0.126110 0.673894 0.313360 Cl\n0.163406 0.458541 0.686529 Cl\n0.873890 0.326106 0.686640 Cl\n0.941393 0.528390 0.874944 Cl\n0.142175 0.187963 0.292981 Cl\n0.836594 0.541459 0.313471 Cl\n0.857825 0.812037 0.707019 Cl\n0.357825 0.187963 0.792981 Cl\n0.738469 0.698129 0.987967 Cl\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sb",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S-Sb",
"density": 2.1371743564367454,
"density_atomic": 0.031941626840560615,
"volume": 1502.741242316684,
"volume_molar": 18.85358184810071,
"formula_full": "Sb4 S8 N4 Cl32",
"formula_reduced": "SbS2NCl8",
"formula_anonymous": "ABC2D8",
"energy": -180.78371891,
"energy_per_atom": -3.7663274772916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.69171891,
"band_gap": 1.7664,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.105000Z",
"spacegroup": 14
},
{
"id": "mp-850195",
"created_at": "2022-09-04T14:39:10.974211Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n7.833638 -0.000050 0.000009\n-0.000050 7.834296 -0.000050\n0.000012 -0.000064 10.241837\nLi Mn P O\n8 4 8 28\ndirect\n0.226254 0.726247 0.273282 Li\n0.226280 0.726270 0.773292 Li\n0.273734 0.226258 0.226705 Li\n0.273739 0.226270 0.726701 Li\n0.726274 0.773738 0.226704 Li\n0.726267 0.773728 0.726702 Li\n0.773736 0.273728 0.273289 Li\n0.773746 0.273747 0.773285 Li\n0.999981 0.000031 0.500053 Mn\n0.499938 0.499999 0.000027 Mn\n0.999980 0.000003 0.999992 Mn\n0.499959 0.500046 0.500072 Mn\n0.140619 0.359386 0.444191 P\n0.140624 0.359382 0.944200 P\n0.359380 0.859395 0.055802 P\n0.359380 0.859385 0.555784 P\n0.640619 0.140608 0.055796 P\n0.640618 0.140619 0.555790 P\n0.859385 0.640611 0.444191 P\n0.859376 0.640614 0.944200 P\n0.000006 0.499995 0.402586 O\n0.000005 0.499998 0.902590 O\n0.500013 0.000004 0.097407 O\n0.499995 0.999984 0.597403 O\n0.156366 0.343645 0.090264 O\n0.156350 0.343648 0.590269 O\n0.343660 0.843641 0.409720 O\n0.343649 0.843653 0.909728 O\n0.656362 0.156354 0.409729 O\n0.656357 0.156345 0.909723 O\n0.843653 0.656355 0.090265 O\n0.843651 0.656337 0.590269 O\n0.078278 0.195871 0.373809 O\n0.078272 0.195862 0.873822 O\n0.195846 0.921738 0.126176 O\n0.195840 0.921731 0.626154 O\n0.304158 0.421732 0.373813 O\n0.304173 0.421733 0.873843 O\n0.421722 0.695886 0.126196 O\n0.421735 0.695864 0.626174 O\n0.578280 0.304109 0.126193 O\n0.578267 0.304140 0.626166 O\n0.695858 0.578258 0.373814 O\n0.695819 0.578254 0.873849 O\n0.804154 0.078263 0.126178 O\n0.804159 0.078269 0.626162 O\n0.921735 0.804139 0.373817 O\n0.921745 0.804124 0.873823 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.5653753074185937,
"density_atomic": 0.07636597534041589,
"volume": 628.5521763590506,
"volume_molar": 7.885895168830306,
"formula_full": "Li8 Mn4 P8 O28",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -358.237207,
"energy_per_atom": -7.463275145833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.329207,
"band_gap": 3.9831,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.704000Z",
"spacegroup": 113
},
{
"id": "mp-546027",
"created_at": "2022-09-04T14:39:08.375821Z",
"structure_string": "Cr2 Bi2 O6\n1.0\n-3.237750 4.569093 -0.000015\n-4.842803 -0.000026 2.811866\n1.631085 4.587553 2.809194\nCr Bi O\n2 2 6\ndirect\n0.545497 0.727253 0.181744 Cr\n0.545456 0.227273 0.681821 Cr\n0.989772 0.505113 0.515344 Bi\n0.989928 0.005036 0.015107 Bi\n0.648845 0.949387 0.900658 O\n0.501117 0.449377 0.400667 O\n0.048707 0.049502 0.400667 O\n0.648828 0.901786 0.400676 O\n0.501126 0.549495 0.900651 O\n0.048724 0.401777 0.900664 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-O",
"density": 8.216822604727415,
"density_atomic": 0.08007591291895187,
"volume": 124.88149851156129,
"volume_molar": 7.520539623563526,
"formula_full": "Cr2 Bi2 O6",
"formula_reduced": "CrBiO3",
"formula_anonymous": "ABC3",
"energy": -76.6684541,
"energy_per_atom": -7.6668454100000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.5484541,
"band_gap": 1.5415,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.335000Z",
"spacegroup": 161
},
{
"id": "mp-1233688",
"created_at": "2022-09-04T14:39:12.421956Z",
"structure_string": "Sr8 Mg1 P4 I4 O16\n1.0\n-0.101708 -0.009159 -9.225762\n0.040062 -8.945494 -0.041373\n-8.889762 0.032775 3.654445\nSr Mg P I O\n8 1 4 4 16\ndirect\n0.952681 0.803520 0.839154 Sr\n0.754234 0.290952 0.294832 Sr\n0.010102 0.188128 0.096353 Sr\n0.469762 0.699235 0.863583 Sr\n0.442305 0.838538 0.222909 Sr\n0.039110 0.330065 0.753639 Sr\n0.522754 0.180775 0.769871 Sr\n0.958191 0.679658 0.222881 Sr\n0.390064 0.302834 0.202065 Mg\n0.219890 0.568639 0.020843 P\n0.247468 0.057225 0.944256 P\n0.760192 0.455372 0.941080 P\n0.732832 0.949156 0.043817 P\n0.165576 0.311192 0.462948 I\n0.290259 0.823641 0.500276 I\n0.803188 0.604350 0.495628 I\n0.734414 0.050513 0.546149 I\n0.142499 0.584901 0.847050 O\n0.295275 0.090767 0.117772 O\n0.839480 0.429619 0.115812 O\n0.635118 0.933948 0.873312 O\n0.793106 0.619640 0.913942 O\n0.727536 0.114576 0.092536 O\n0.187416 0.404113 0.057946 O\n0.302549 0.897036 0.930246 O\n0.308734 0.176466 0.864469 O\n0.147393 0.685751 0.097011 O\n0.673176 0.833881 0.130412 O\n0.831011 0.334478 0.866018 O\n0.909183 0.915402 0.074424 O\n0.580890 0.432998 0.882013 O\n0.064501 0.070288 0.877578 O\n0.397236 0.599487 0.074890 O\n",
"nsites": 33,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"P",
"I",
"O"
],
"chemical_system": "I-Mg-O-P-Sr",
"density": 3.633867087375608,
"density_atomic": 0.04477771159818428,
"volume": 736.9737939296152,
"volume_molar": 13.4489694650769,
"formula_full": "Sr8 Mg1 P4 I4 O16",
"formula_reduced": "Sr8MgP4(IO4)4",
"formula_anonymous": "AB4C4D8E16",
"energy": -218.25904445,
"energy_per_atom": -6.613910437878788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.75104445,
"band_gap": 1.3797,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.179000Z",
"spacegroup": 1
}
]
}