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=11559",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=11557",
"results": [
{
"id": "mp-1521847",
"created_at": "2022-09-04T14:48:09.945294Z",
"structure_string": "Sr1 Sm1 Co4 O12\n1.0\n5.323690 0.000000 -0.000000\n0.000000 5.323690 -0.000000\n0.000000 0.000000 7.533727\nSr Sm Co O\n1 1 4 12\ndirect\n-0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sm\n-0.000000 0.500000 0.745989 Co\n-0.000000 0.500000 0.254011 Co\n0.500000 -0.000000 0.254011 Co\n0.500000 0.000000 0.745989 Co\n0.257068 0.257068 0.242109 O\n0.257068 0.257068 0.757891 O\n0.742932 0.742932 0.242109 O\n0.742932 0.742932 0.757891 O\n0.742932 0.257068 0.757891 O\n0.742932 0.257068 0.242109 O\n0.257068 0.742932 0.757891 O\n0.257068 0.742932 0.242109 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Sm",
"Co",
"O"
],
"chemical_system": "Co-O-Sm-Sr",
"density": 5.177211405095766,
"density_atomic": 0.08430185083587445,
"volume": 213.5184438007634,
"volume_molar": 7.1435451301352595,
"formula_full": "Sr1 Sm1 Co4 O12",
"formula_reduced": "SrSm(CoO3)4",
"formula_anonymous": "ABC4D12",
"energy": -119.55394028,
"energy_per_atom": -6.6418855711111116,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.75794028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.5374712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.215000Z",
"spacegroup": 123
},
{
"id": "mp-759149",
"created_at": "2022-09-04T14:48:08.425589Z",
"structure_string": "Li6 Cr2 Co6 O16\n1.0\n2.915801 -5.050364 0.000023\n8.780253 5.069331 -0.035060\n-2.935928 1.671811 4.862498\nLi Cr Co O\n6 2 6 16\ndirect\n0.249663 0.750010 0.500085 Li\n0.749572 0.249991 0.499917 Li\n0.999453 0.500320 0.499408 Li\n0.500325 0.000101 0.500490 Li\n0.500042 0.499682 0.500592 Li\n0.999837 0.999894 0.499507 Li\n0.002699 0.999997 0.000007 Cr\n0.498293 0.500001 0.999992 Cr\n0.501151 0.999998 0.000002 Co\n0.249272 0.750219 0.999858 Co\n0.249411 0.249782 0.000152 Co\n0.999423 0.500003 0.999999 Co\n0.749330 0.249983 0.999760 Co\n0.749575 0.750015 0.000228 Co\n0.107955 0.382001 0.214607 O\n0.607703 0.882281 0.214662 O\n0.393042 0.117714 0.785337 O\n0.893365 0.617999 0.785386 O\n0.390800 0.631964 0.776822 O\n0.885644 0.131938 0.776534 O\n0.109128 0.868064 0.223489 O\n0.613965 0.368036 0.223156 O\n0.869782 0.613918 0.214124 O\n0.371999 0.114813 0.215411 O\n0.156596 0.885195 0.784596 O\n0.655658 0.386090 0.785867 O\n0.343558 0.615012 0.215133 O\n0.843999 0.113812 0.213685 O\n0.630325 0.886183 0.786320 O\n0.128436 0.384984 0.784874 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.367426103186563,
"density_atomic": 0.10447677828919183,
"volume": 287.14514834061947,
"volume_molar": 5.764095006194303,
"formula_full": "Li6 Cr2 Co6 O16",
"formula_reduced": "Li3CrCo3O8",
"formula_anonymous": "AB3C3D8",
"energy": -205.88240849,
"energy_per_atom": -6.862746949666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.06440849,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0001704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.218000Z",
"spacegroup": 12
},
{
"id": "mp-727323",
"created_at": "2022-09-04T14:48:00.721566Z",
"structure_string": "Pb2 S2\n1.0\n3.001908 3.001902 0.000000\n-3.001908 3.001902 0.000000\n0.000000 1.122255 11.256339\nPb S\n2 2\ndirect\n0.773824 0.773824 0.374902 Pb\n0.226176 0.226176 0.625098 Pb\n0.271080 0.271080 0.385884 S\n0.728920 0.728920 0.614116 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pb",
"S"
],
"chemical_system": "Pb-S",
"density": 3.9168525170193615,
"density_atomic": 0.019716914050782477,
"volume": 202.87150360840863,
"volume_molar": 30.543018773067114,
"formula_full": "Pb2 S2",
"formula_reduced": "PbS",
"formula_anonymous": "AB",
"energy": -18.60412311,
"energy_per_atom": -4.6510307775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.59812311,
"band_gap": 1.654,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.220000Z",
"spacegroup": 12
},
{
"id": "mp-26632",
"created_at": "2022-09-04T14:48:11.624318Z",
"structure_string": "Mn4 P8 O28\n1.0\n7.964874 0.000000 0.000000\n0.000000 7.185114 0.000000\n0.000000 3.217642 8.686828\nMn P O\n4 8 28\ndirect\n0.994904 0.732678 0.246250 Mn\n0.494904 0.267322 0.253750 Mn\n0.505096 0.732678 0.746250 Mn\n0.005096 0.267322 0.753750 Mn\n0.300713 0.674630 0.053822 P\n0.800713 0.325370 0.446178 P\n0.760495 0.924102 0.944927 P\n0.260495 0.075898 0.555073 P\n0.739505 0.924102 0.444927 P\n0.239505 0.075898 0.055073 P\n0.199287 0.674630 0.553822 P\n0.699287 0.325370 0.946178 P\n0.352830 0.890677 0.055597 O\n0.805039 0.803823 0.112197 O\n0.113964 0.646817 0.099710 O\n0.922693 0.461221 0.330571 O\n0.815839 0.326419 0.611288 O\n0.422693 0.538779 0.169429 O\n0.613964 0.353183 0.400290 O\n0.143369 0.207097 0.607234 O\n0.915042 0.002920 0.841514 O\n0.305039 0.196177 0.387803 O\n0.684161 0.326419 0.111288 O\n0.852830 0.109323 0.444403 O\n0.415042 0.997080 0.658486 O\n0.356631 0.207097 0.107234 O\n0.643369 0.792903 0.892766 O\n0.584958 0.002920 0.341514 O\n0.147170 0.890677 0.555597 O\n0.315839 0.673581 0.888712 O\n0.694961 0.803823 0.612197 O\n0.084958 0.997080 0.158486 O\n0.856631 0.792903 0.392766 O\n0.386036 0.646817 0.599710 O\n0.577307 0.461221 0.830571 O\n0.184161 0.673581 0.388712 O\n0.077307 0.538779 0.669429 O\n0.886036 0.353183 0.900290 O\n0.194961 0.196177 0.887803 O\n0.647170 0.109323 0.944403 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.0580581239667506,
"density_atomic": 0.0804611426505121,
"volume": 497.134376698358,
"volume_molar": 7.484532982780939,
"formula_full": "Mn4 P8 O28",
"formula_reduced": "MnP2O7",
"formula_anonymous": "AB2C7",
"energy": -313.38724706,
"energy_per_atom": -7.8346811765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.47924706,
"band_gap": 0.8859,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0041079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.220000Z",
"spacegroup": 14
},
{
"id": "mp-643427",
"created_at": "2022-09-04T14:48:07.647103Z",
"structure_string": "Mn4 H8 S4 O20\n1.0\n-6.106485 0.000001 3.228865\n6.322585 0.000026 4.804540\n0.000012 8.092427 0.000028\nMn H S O\n4 8 4 20\ndirect\n0.999875 0.499834 0.999889 Mn\n0.000280 0.000199 0.499975 Mn\n0.500142 0.500246 0.499857 Mn\n0.499855 0.999642 0.000291 Mn\n0.656923 0.787872 0.289434 H\n0.156845 0.787815 0.789304 H\n0.843125 0.712203 0.289440 H\n0.343131 0.712166 0.789270 H\n0.343132 0.212170 0.710738 H\n0.843038 0.212091 0.210630 H\n0.156921 0.287926 0.710768 H\n0.656912 0.287870 0.210564 H\n0.750076 0.749943 0.836237 S\n0.249862 0.750020 0.336232 S\n0.250049 0.249994 0.163824 S\n0.749895 0.249962 0.663815 S\n0.750052 0.750091 0.360829 O\n0.249960 0.749932 0.860663 O\n0.250057 0.250082 0.639354 O\n0.749962 0.249954 0.139186 O\n0.229433 0.894537 0.440532 O\n0.729532 0.894470 0.940507 O\n0.270410 0.605549 0.440513 O\n0.770581 0.605447 0.940540 O\n0.770150 0.105488 0.559440 O\n0.270333 0.105408 0.059402 O\n0.729618 0.394603 0.559414 O\n0.229864 0.394495 0.059451 O\n0.555802 0.664843 0.727741 O\n0.055815 0.664636 0.227582 O\n0.944230 0.835343 0.727687 O\n0.444133 0.835172 0.227766 O\n0.444391 0.335227 0.272343 O\n0.944388 0.335040 0.772152 O\n0.055670 0.164943 0.272260 O\n0.555558 0.164788 0.772370 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.7882595457752677,
"density_atomic": 0.08941265338924445,
"volume": 402.6275771425712,
"volume_molar": 6.735222065028673,
"formula_full": "Mn4 H8 S4 O20",
"formula_reduced": "MnH2SO5",
"formula_anonymous": "ABC2D5",
"energy": -244.27787578,
"energy_per_atom": -6.785496549444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.86587578,
"band_gap": 3.3472,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.227000Z",
"spacegroup": 15
},
{
"id": "mp-753489",
"created_at": "2022-09-04T14:47:59.702093Z",
"structure_string": "Zn2 Co4 O8\n1.0\n0.000000 4.219875 4.219875\n4.219875 0.000000 4.219875\n4.219875 4.219875 0.000000\nZn Co O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.125000 0.125000 0.625000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.364830 0.905509 0.364830 O\n0.364830 0.364830 0.364830 O\n0.905509 0.364830 0.364830 O\n0.885170 0.885170 0.344491 O\n0.344491 0.885170 0.885170 O\n0.885170 0.885170 0.885170 O\n0.364830 0.364830 0.905509 O\n0.885170 0.344491 0.885170 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Co",
"O"
],
"chemical_system": "Co-O-Zn",
"density": 5.46420542306197,
"density_atomic": 0.09315352213529003,
"volume": 150.2895400956211,
"volume_molar": 6.464748322939245,
"formula_full": "Zn2 Co4 O8",
"formula_reduced": "Zn(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -90.38608974,
"energy_per_atom": -6.456149267142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.33808974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.230000Z",
"spacegroup": 227
},
{
"id": "mp-1186189",
"created_at": "2022-09-04T14:48:11.718745Z",
"structure_string": "Na1 Tl3\n1.0\n-2.424708 2.424708 5.027461\n2.424708 -2.424708 5.027461\n2.424708 2.424708 -5.027461\nNa Tl\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Tl"
],
"chemical_system": "Na-Tl",
"density": 8.93457675028992,
"density_atomic": 0.033832368228669966,
"volume": 118.22997352607291,
"volume_molar": 17.799938565627116,
"formula_full": "Na1 Tl3",
"formula_reduced": "NaTl3",
"formula_anonymous": "AB3",
"energy": -8.73245005,
"energy_per_atom": -2.1831125125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.73245005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0166709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.232000Z",
"spacegroup": 139
},
{
"id": "mp-1221550",
"created_at": "2022-09-04T14:48:04.088568Z",
"structure_string": "Mn1 V1\n1.0\n1.439118 -2.083578 0.000000\n1.439118 2.083578 0.000000\n0.000000 0.000000 3.969126\nMn V\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 V\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mn",
"V"
],
"chemical_system": "Mn-V",
"density": 7.386353932030845,
"density_atomic": 0.08402314743086803,
"volume": 23.802964553851613,
"volume_molar": 7.167240152429251,
"formula_full": "Mn1 V1",
"formula_reduced": "MnV",
"formula_anonymous": "AB",
"energy": -18.51613971,
"energy_per_atom": -9.258069855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.51613971,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0604742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.236000Z",
"spacegroup": 65
},
{
"id": "mp-19096",
"created_at": "2022-09-04T14:48:07.292560Z",
"structure_string": "Ba8 V4 O16\n1.0\n7.794917 0.000000 0.000000\n0.000000 6.260299 0.000000\n0.000000 5.439839 10.458101\nBa V O\n8 4 16\ndirect\n0.504862 0.022447 0.198199 Ba\n0.004862 0.977553 0.301801 Ba\n0.495138 0.977553 0.801801 Ba\n0.995138 0.022447 0.698199 Ba\n0.158574 0.311254 0.927118 Ba\n0.658574 0.688746 0.572882 Ba\n0.841426 0.688746 0.072882 Ba\n0.341426 0.311254 0.427118 Ba\n0.719847 0.341578 0.918064 V\n0.219847 0.658422 0.581936 V\n0.280153 0.658422 0.081936 V\n0.780153 0.341578 0.418064 V\n0.753395 0.665998 0.826193 O\n0.253395 0.334002 0.673807 O\n0.246605 0.334002 0.173807 O\n0.746605 0.665998 0.326193 O\n0.826797 0.141109 0.866574 O\n0.326797 0.858891 0.633426 O\n0.173203 0.858891 0.133426 O\n0.673203 0.141109 0.366574 O\n0.825158 0.256841 0.073234 O\n0.325158 0.743159 0.426766 O\n0.174842 0.743159 0.926766 O\n0.674842 0.256841 0.573234 O\n0.007112 0.280865 0.421641 O\n0.507112 0.719135 0.078359 O\n0.992888 0.719135 0.578359 O\n0.492888 0.280865 0.921641 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"V",
"O"
],
"chemical_system": "Ba-O-V",
"density": 5.070618565942138,
"density_atomic": 0.05486540990702308,
"volume": 510.3397577353349,
"volume_molar": 10.976206630380306,
"formula_full": "Ba8 V4 O16",
"formula_reduced": "Ba2VO4",
"formula_anonymous": "AB2C4",
"energy": -212.91646869,
"energy_per_atom": -7.604159596071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.12446869,
"band_gap": 1.2970000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.240000Z",
"spacegroup": 14
},
{
"id": "mp-557072",
"created_at": "2022-09-04T14:48:10.430800Z",
"structure_string": "Ba6 Ti2 Nb8 O30\n1.0\n12.690561 0.000000 0.000000\n0.000000 12.690561 0.000000\n0.000000 0.000000 4.134403\nBa Ti Nb O\n6 2 8 30\ndirect\n0.836766 0.663234 0.979399 Ba\n0.163234 0.336766 0.979399 Ba\n0.000000 0.000000 0.986832 Ba\n0.336766 0.836766 0.979399 Ba\n0.663234 0.163234 0.979399 Ba\n0.500000 0.500000 0.986832 Ba\n0.500000 0.000000 0.451440 Ti\n0.000000 0.500000 0.451440 Ti\n0.716660 0.426595 0.468092 Nb\n0.573405 0.716660 0.468092 Nb\n0.783340 0.926595 0.468092 Nb\n0.283340 0.573405 0.468092 Nb\n0.926595 0.216660 0.468092 Nb\n0.216660 0.073405 0.468092 Nb\n0.073405 0.783340 0.468092 Nb\n0.426595 0.283340 0.468092 Nb\n0.075145 0.791413 0.014136 O\n0.568285 0.359617 0.513762 O\n0.431715 0.640383 0.513762 O\n0.924855 0.208587 0.014136 O\n0.424855 0.291413 0.014136 O\n0.500000 0.000000 0.029255 O\n0.000000 0.500000 0.029255 O\n0.506257 0.154664 0.514182 O\n0.781424 0.281424 0.511993 O\n0.359617 0.431715 0.513762 O\n0.208587 0.075145 0.014136 O\n0.718576 0.781424 0.511993 O\n0.575145 0.708587 0.014136 O\n0.654664 0.006257 0.514182 O\n0.291413 0.575145 0.014136 O\n0.640383 0.568285 0.513762 O\n0.140383 0.931715 0.513762 O\n0.845336 0.506257 0.514182 O\n0.708587 0.424855 0.014136 O\n0.859617 0.068285 0.513762 O\n0.345336 0.993743 0.514182 O\n0.993743 0.654664 0.514182 O\n0.068285 0.140383 0.513762 O\n0.154664 0.493743 0.514182 O\n0.791413 0.924855 0.014136 O\n0.931715 0.859617 0.513762 O\n0.006257 0.345336 0.514182 O\n0.493743 0.845336 0.514182 O\n0.218576 0.718576 0.511993 O\n0.281424 0.218576 0.511993 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Ti",
"density": 5.344196750680942,
"density_atomic": 0.0690849396614379,
"volume": 665.84700262359,
"volume_molar": 8.717009509615973,
"formula_full": "Ba6 Ti2 Nb8 O30",
"formula_reduced": "Ba3TiNb4O15",
"formula_anonymous": "AB3C4D15",
"energy": -406.76293547000006,
"energy_per_atom": -8.842672510217392,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.15293547,
"band_gap": 2.4151,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002116,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.241000Z",
"spacegroup": 100
},
{
"id": "mp-1209864",
"created_at": "2022-09-04T14:48:04.725520Z",
"structure_string": "Nd6 Zr2 Sb10\n1.0\n4.754218 -8.234547 0.000000\n4.754218 8.234547 0.000000\n0.000000 0.000000 6.369103\nNd Zr Sb\n6 2 10\ndirect\n0.617507 0.000000 0.250000 Nd\n0.382493 0.000000 0.750000 Nd\n0.000000 0.617507 0.250000 Nd\n0.000000 0.382493 0.750000 Nd\n0.382493 0.382493 0.250000 Nd\n0.617507 0.617507 0.750000 Nd\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.264322 0.000000 0.250000 Sb\n0.735678 0.000000 0.750000 Sb\n0.000000 0.264322 0.250000 Sb\n0.000000 0.735678 0.750000 Sb\n0.735678 0.735678 0.250000 Sb\n0.264322 0.264322 0.750000 Sb\n0.333333 0.666667 0.000000 Sb\n0.666667 0.333333 0.000000 Sb\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.500000 Sb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Nd",
"Zr",
"Sb"
],
"chemical_system": "Nd-Sb-Zr",
"density": 7.543729223730263,
"density_atomic": 0.03609486588452505,
"volume": 498.68588118835874,
"volume_molar": 16.6842031752274,
"formula_full": "Nd6 Zr2 Sb10",
"formula_reduced": "Nd3ZrSb5",
"formula_anonymous": "AB3C5",
"energy": -106.20929136,
"energy_per_atom": -5.900516186666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.28929136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.241000Z",
"spacegroup": 193
},
{
"id": "mp-606691",
"created_at": "2022-09-04T14:47:58.062440Z",
"structure_string": "K4 U8 P12 O56\n1.0\n10.445772 0.000000 0.000000\n0.000000 10.791389 0.000000\n0.000000 0.000000 11.300478\nK U P O\n4 8 12 56\ndirect\n0.389992 0.000000 0.750000 K\n0.110008 0.500000 0.250000 K\n0.889992 0.500000 0.750000 K\n0.610008 0.000000 0.250000 K\n0.676115 0.806135 0.904811 U\n0.176115 0.306135 0.595189 U\n0.823885 0.693865 0.404811 U\n0.176115 0.693865 0.904811 U\n0.323885 0.193865 0.095189 U\n0.323885 0.806135 0.404811 U\n0.823885 0.306135 0.095189 U\n0.676115 0.193865 0.595189 U\n0.580383 0.500000 0.250000 P\n0.427508 0.685953 0.118169 P\n0.572492 0.685953 0.618169 P\n0.072492 0.185953 0.881831 P\n0.927508 0.814047 0.118169 P\n0.919617 0.000000 0.750000 P\n0.072492 0.814047 0.618169 P\n0.572492 0.314047 0.881831 P\n0.419617 0.500000 0.750000 P\n0.080383 0.000000 0.250000 P\n0.927508 0.185953 0.381831 P\n0.427508 0.314047 0.381831 P\n0.431763 0.767629 0.229066 O\n0.749440 0.654306 0.893273 O\n0.985358 0.950559 0.150873 O\n0.102164 0.541966 0.908829 O\n0.208696 0.155491 0.923037 O\n0.568237 0.232371 0.770934 O\n0.750560 0.154306 0.106727 O\n0.845747 0.892709 0.802081 O\n0.749440 0.345694 0.606727 O\n0.708696 0.655491 0.576963 O\n0.485358 0.549441 0.150873 O\n0.397836 0.041966 0.091171 O\n0.513761 0.265216 0.479890 O\n0.931763 0.732371 0.229066 O\n0.791304 0.155491 0.423037 O\n0.014642 0.950559 0.650873 O\n0.431763 0.232371 0.270934 O\n0.986239 0.234784 0.979890 O\n0.345747 0.392709 0.697919 O\n0.845747 0.107291 0.697919 O\n0.602164 0.041966 0.591171 O\n0.485358 0.450559 0.349127 O\n0.013761 0.765216 0.020110 O\n0.250560 0.345694 0.106727 O\n0.102164 0.458034 0.591171 O\n0.250560 0.654306 0.393273 O\n0.068237 0.732371 0.729066 O\n0.986239 0.765216 0.520110 O\n0.154253 0.892709 0.302081 O\n0.931763 0.267629 0.270934 O\n0.291304 0.655491 0.076963 O\n0.249440 0.154306 0.606727 O\n0.514642 0.450559 0.849127 O\n0.897836 0.541966 0.408829 O\n0.568237 0.767629 0.729066 O\n0.397836 0.958034 0.408829 O\n0.291304 0.344509 0.423037 O\n0.513761 0.734784 0.020110 O\n0.345747 0.607291 0.802081 O\n0.654253 0.607291 0.302081 O\n0.014642 0.049441 0.849127 O\n0.486239 0.734784 0.520110 O\n0.791304 0.844509 0.076963 O\n0.897836 0.458034 0.091171 O\n0.013761 0.234784 0.479890 O\n0.486239 0.265216 0.979890 O\n0.654253 0.392709 0.197919 O\n0.154253 0.107291 0.197919 O\n0.068237 0.267629 0.770934 O\n0.249440 0.845694 0.893273 O\n0.708696 0.344509 0.923037 O\n0.514642 0.549441 0.650873 O\n0.602164 0.958034 0.908829 O\n0.750560 0.845694 0.393273 O\n0.985358 0.049441 0.349127 O\n0.208696 0.844509 0.576963 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"K",
"U",
"P",
"O"
],
"chemical_system": "K-O-P-U",
"density": 4.3386411357969035,
"density_atomic": 0.06280226146513737,
"volume": 1273.8394786055499,
"volume_molar": 9.589050807259538,
"formula_full": "K4 U8 P12 O56",
"formula_reduced": "KU2P3O14",
"formula_anonymous": "AB2C3D14",
"energy": -683.8878549799999,
"energy_per_atom": -8.548598187249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.41585498,
"band_gap": 2.2365,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.71e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.245000Z",
"spacegroup": 60
}
]
}