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=decomposes_to&page=10123",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=10121",
"results": [
{
"id": "mp-22809",
"created_at": "2022-09-04T14:45:05.051287Z",
"structure_string": "K2 Ce2 Si2 S8\n1.0\n6.700268 0.000000 0.000000\n0.000000 6.575422 0.000000\n0.000000 2.615131 8.428694\nK Ce Si S\n2 2 2 8\ndirect\n0.500937 0.277378 0.931941 K\n0.000937 0.722622 0.068059 K\n0.519126 0.229890 0.450070 Ce\n0.019126 0.770110 0.549930 Ce\n0.489158 0.783618 0.318960 Si\n0.989158 0.216382 0.681040 Si\n0.449440 0.598152 0.561491 S\n0.949440 0.401848 0.438509 S\n0.989982 0.413314 0.831380 S\n0.489982 0.586686 0.168620 S\n0.750933 0.977915 0.287851 S\n0.250933 0.022085 0.712149 S\n0.753425 0.987270 0.727325 S\n0.253425 0.012730 0.272675 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Ce",
"Si",
"S"
],
"chemical_system": "Ce-K-S-Si",
"density": 3.0010479065477735,
"density_atomic": 0.03770091962411975,
"volume": 371.34372687936457,
"volume_molar": 15.973458525789495,
"formula_full": "K2 Ce2 Si2 S8",
"formula_reduced": "KCeSiS4",
"formula_anonymous": "ABCD4",
"energy": -81.68076372,
"energy_per_atom": -5.834340265714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.65676372,
"band_gap": 0.0743,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.050000Z",
"spacegroup": 4
},
{
"id": "mp-530844",
"created_at": "2022-09-04T14:45:05.058641Z",
"structure_string": "Ga23 N5 O27\n1.0\n5.918063 0.000000 0.000000\n2.914750 5.158872 0.000000\n2.672269 1.719064 19.359496\nGa N O\n23 5 27\ndirect\n0.357752 0.842782 0.965313 Ga\n0.004147 0.469780 0.994069 Ga\n0.105469 0.598376 0.724861 Ga\n0.378063 0.372344 0.874242 Ga\n0.639298 0.121962 0.622857 Ga\n0.764470 0.264078 0.756128 Ga\n0.878807 0.874843 0.875984 Ga\n0.848543 0.344440 0.473017 Ga\n0.121546 0.129291 0.624294 Ga\n0.375552 0.872757 0.370289 Ga\n0.398614 0.902942 0.781830 Ga\n0.509921 0.995573 0.501468 Ga\n0.599697 0.095164 0.216857 Ga\n0.637063 0.620880 0.621830 Ga\n0.882105 0.879066 0.373064 Ga\n0.125027 0.620527 0.119744 Ga\n0.134255 0.663531 0.534480 Ga\n0.380642 0.380369 0.373536 Ga\n0.253876 0.754468 0.252946 Ga\n0.626986 0.624391 0.123057 Ga\n0.892099 0.395465 0.285453 Ga\n0.126631 0.131045 0.122016 Ga\n0.625642 0.161034 0.027228 Ga\n0.814538 0.310229 0.570433 N\n0.779390 0.828478 0.565952 N\n0.070075 0.036653 0.314855 N\n0.535071 0.570298 0.315221 N\n0.269121 0.330577 0.063722 N\n0.712758 0.691915 0.941746 O\n0.200784 0.192278 0.936225 O\n0.070716 0.569678 0.819642 O\n0.185401 0.677197 0.936165 O\n0.572563 0.069350 0.812848 O\n0.464022 0.428495 0.685878 O\n0.932284 0.959351 0.688384 O\n0.679908 0.178129 0.931957 O\n0.551548 0.549578 0.810445 O\n0.048137 0.052517 0.811900 O\n0.937976 0.432190 0.689661 O\n0.315317 0.823380 0.563315 O\n0.220448 0.176624 0.435195 O\n0.682108 0.711926 0.433305 O\n0.432203 0.946187 0.681205 O\n0.316343 0.298219 0.564280 O\n0.562505 0.061156 0.315590 O\n0.680351 0.179622 0.436053 O\n0.065428 0.565575 0.314689 O\n0.963940 0.925331 0.183150 O\n0.309625 0.809214 0.068825 O\n0.186313 0.683883 0.435155 O\n0.427592 0.459329 0.184792 O\n0.432060 0.929026 0.184415 O\n0.804729 0.318950 0.064869 O\n0.805822 0.803406 0.067956 O\n0.929719 0.441154 0.182607 O\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O",
"density": 5.915699917233446,
"density_atomic": 0.0930538413991766,
"volume": 591.0556638286904,
"volume_molar": 6.4716734628574795,
"formula_full": "Ga23 N5 O27",
"formula_reduced": "Ga23N5O27",
"formula_anonymous": "A5B23C27",
"energy": -349.90280913,
"energy_per_atom": -6.361869256909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.54880913,
"band_gap": 0.7542000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.583000Z",
"spacegroup": 1
},
{
"id": "mp-865182",
"created_at": "2022-09-04T14:45:05.066767Z",
"structure_string": "Gd4 S2 Cl8\n1.0\n3.203596 7.656415 0.000000\n-3.203596 7.656415 0.000000\n0.000000 0.965441 6.893038\nGd S Cl\n4 2 8\ndirect\n0.313112 0.901834 0.922260 Gd\n0.901834 0.313111 0.422260 Gd\n0.686888 0.098166 0.077740 Gd\n0.098166 0.686888 0.577740 Gd\n0.936336 0.063664 0.750000 S\n0.063664 0.936336 0.250000 S\n0.488815 0.690438 0.577569 Cl\n0.690438 0.488815 0.077569 Cl\n0.137443 0.300094 0.680990 Cl\n0.300094 0.137443 0.180990 Cl\n0.699906 0.862557 0.819010 Cl\n0.862557 0.699906 0.319010 Cl\n0.309562 0.511185 0.922431 Cl\n0.511185 0.309562 0.422431 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Gd",
"S",
"Cl"
],
"chemical_system": "Cl-Gd-S",
"density": 4.796565941491289,
"density_atomic": 0.04140227056553707,
"volume": 338.14570574913085,
"volume_molar": 14.545435981505765,
"formula_full": "Gd4 S2 Cl8",
"formula_reduced": "Gd2SCl4",
"formula_anonymous": "AB2C4",
"energy": -116.14042251,
"energy_per_atom": -8.295744465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.22242251,
"band_gap": 1.5483000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0008368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.570000Z",
"spacegroup": 15
},
{
"id": "mp-850966",
"created_at": "2022-09-04T14:45:05.089285Z",
"structure_string": "Mn12 O10 F14\n1.0\n4.710032 0.052686 0.021417\n0.058004 5.727617 0.002474\n0.068337 0.006238 15.652255\nMn O F\n12 10 14\ndirect\n0.002455 0.156318 0.408818 Mn\n0.983361 0.843251 0.244920 Mn\n0.012209 0.167896 0.073016 Mn\n0.023053 0.145215 0.749594 Mn\n0.048173 0.847707 0.580076 Mn\n0.048442 0.841816 0.916713 Mn\n0.480744 0.341986 0.590128 Mn\n0.495655 0.352272 0.927047 Mn\n0.500936 0.341850 0.258164 Mn\n0.523964 0.635499 0.085804 Mn\n0.490885 0.655607 0.418777 Mn\n0.485981 0.668634 0.748393 Mn\n0.204328 0.110568 0.300294 O\n0.230199 0.113182 0.640881 O\n0.229729 0.118538 0.968800 O\n0.227285 0.892602 0.468356 O\n0.222326 0.886638 0.804180 O\n0.281819 0.608434 0.643599 O\n0.297720 0.605596 0.980155 O\n0.727025 0.377432 0.026618 O\n0.713510 0.610104 0.196187 O\n0.705123 0.387549 0.364224 O\n0.241539 0.884575 0.130548 F\n0.267441 0.373702 0.149855 F\n0.229416 0.617082 0.309452 F\n0.252564 0.404175 0.475154 F\n0.273843 0.388575 0.817623 F\n0.738275 0.607050 0.532993 F\n0.733333 0.630204 0.858381 F\n0.744047 0.386036 0.704090 F\n0.767297 0.104864 0.180981 F\n0.765016 0.122399 0.524623 F\n0.732866 0.885547 0.357819 F\n0.787279 0.873810 0.020504 F\n0.758436 0.131439 0.859019 F\n0.773725 0.881847 0.684214 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.268283921511937,
"density_atomic": 0.08526791416995363,
"volume": 422.1986705133399,
"volume_molar": 7.06261061810054,
"formula_full": "Mn12 O10 F14",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -272.82879587,
"energy_per_atom": -7.578577663055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.47479587,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.0012595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.214000Z",
"spacegroup": 1
},
{
"id": "mp-1034386",
"created_at": "2022-09-04T14:45:05.093419Z",
"structure_string": "Cs1 Mg14 Ti1 O16\n1.0\n8.808340 -0.000002 -0.000003\n-0.000002 8.808339 0.000035\n-0.000001 0.000017 4.450801\nCs Mg Ti O\n1 14 1 16\ndirect\n0.499999 0.500000 0.000001 Cs\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.251179 0.500002 Mg\n0.000000 0.748821 0.499999 Mg\n0.500000 0.237834 0.500000 Mg\n0.500000 0.762166 0.500000 Mg\n0.251179 0.000000 0.500000 Mg\n0.237833 0.500000 0.500001 Mg\n0.748821 1.000000 0.500001 Mg\n0.762167 0.500000 0.500000 Mg\n0.248830 0.248830 -0.000001 Mg\n0.248830 0.751169 0.000001 Mg\n0.751170 0.248830 -0.000001 Mg\n0.751170 0.751169 0.000001 Mg\n0.000000 -0.000000 0.000001 Ti\n0.239226 0.000001 -0.000001 O\n0.213075 0.499999 -0.000001 O\n0.760775 0.999999 0.000003 O\n0.786924 0.500001 0.000000 O\n0.249442 0.249441 0.499999 O\n0.249440 0.750559 0.499999 O\n0.750559 0.249442 0.499999 O\n0.750559 0.750559 0.500001 O\n-0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.499999 O\n0.500000 1.000000 0.500000 O\n0.500000 0.500001 0.500002 O\n0.000002 0.239225 0.000007 O\n0.000000 0.760775 -0.000008 O\n0.500001 0.213076 0.999998 O\n0.499999 0.786925 -0.000001 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Ti",
"O"
],
"chemical_system": "Cs-Mg-O-Ti",
"density": 3.7364761154759876,
"density_atomic": 0.09266670284646886,
"volume": 345.32360618266443,
"volume_molar": 6.498710513071286,
"formula_full": "Cs1 Mg14 Ti1 O16",
"formula_reduced": "CsMg14TiO16",
"formula_anonymous": "ABC14D16",
"energy": -196.73904156,
"energy_per_atom": -6.14809504875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.74704156,
"band_gap": 2.9417,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.6659839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.415000Z",
"spacegroup": 123
},
{
"id": "mp-1179371",
"created_at": "2022-09-04T14:45:05.108244Z",
"structure_string": "Sr1 H16 O10\n1.0\n4.563258 4.437778 0.000000\n-4.563258 4.437778 0.000000\n0.000000 0.143979 6.792341\nSr H O\n1 16 10\ndirect\n0.990011 0.009989 0.000000 Sr\n0.669119 0.664548 0.199587 H\n0.727200 0.850705 0.348733 H\n0.335324 0.325458 0.194313 H\n0.286468 0.094815 0.292177 H\n0.102348 0.713726 0.292475 H\n0.324251 0.671461 0.184238 H\n0.676408 0.340643 0.196214 H\n0.893545 0.301707 0.305973 H\n0.335452 0.330881 0.800413 H\n0.149295 0.272800 0.651267 H\n0.674542 0.664676 0.805687 H\n0.905185 0.713532 0.707823 H\n0.659357 0.323592 0.803786 H\n0.698293 0.106455 0.694027 H\n0.328539 0.675749 0.815762 H\n0.286274 0.897652 0.707525 H\n0.495923 0.503802 0.109932 O\n0.496198 0.504077 0.890068 O\n0.789033 0.755622 0.253812 O\n0.220243 0.224421 0.248599 O\n0.227913 0.784344 0.235293 O\n0.774979 0.229738 0.244261 O\n0.244378 0.210967 0.746188 O\n0.775579 0.779757 0.751401 O\n0.770262 0.225021 0.755739 O\n0.215656 0.772087 0.764707 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.5919768151390603,
"density_atomic": 0.09814624554066351,
"volume": 275.09967244558004,
"volume_molar": 6.135885001841394,
"formula_full": "Sr1 H16 O10",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -141.84186486000002,
"energy_per_atom": -5.253402402222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.97186486,
"band_gap": 3.4263000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.080000Z",
"spacegroup": 5
},
{
"id": "mp-555971",
"created_at": "2022-09-04T14:45:05.045761Z",
"structure_string": "Zn1 As2 C12 N12 F12\n1.0\n8.454313 -4.804234 0.000000\n8.454313 4.804234 0.000000\n5.724266 0.000000 7.860589\nZn As C N F\n1 2 12 12 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.635809 0.635809 0.635809 As\n0.364191 0.364191 0.364191 As\n0.541311 0.757982 0.041486 C\n0.615313 0.172811 0.974712 C\n0.827189 0.025288 0.384687 C\n0.041486 0.541311 0.757982 C\n0.025288 0.384687 0.827189 C\n0.458689 0.242018 0.958514 C\n0.242018 0.958514 0.458689 C\n0.958514 0.458689 0.242018 C\n0.757982 0.041486 0.541311 C\n0.172811 0.974712 0.615313 C\n0.974712 0.615313 0.172811 C\n0.384687 0.827189 0.025288 C\n0.294001 0.946483 0.325957 N\n0.010301 0.252016 0.892312 N\n0.107688 0.989699 0.747984 N\n0.705999 0.053517 0.674043 N\n0.747984 0.107688 0.989699 N\n0.674043 0.705999 0.053517 N\n0.325957 0.294001 0.946483 N\n0.892312 0.010301 0.252016 N\n0.989699 0.747984 0.107688 N\n0.252016 0.892312 0.010301 N\n0.946483 0.325957 0.294001 N\n0.053517 0.674043 0.705999 N\n0.718597 0.425265 0.636267 F\n0.551990 0.845217 0.640133 F\n0.281403 0.574735 0.363733 F\n0.845217 0.640133 0.551990 F\n0.359867 0.448010 0.154783 F\n0.636267 0.718597 0.425265 F\n0.425265 0.636267 0.718597 F\n0.640133 0.551990 0.845217 F\n0.448010 0.154783 0.359867 F\n0.574735 0.363733 0.281403 F\n0.363733 0.281403 0.574735 F\n0.154783 0.359867 0.448010 F\n",
"nsites": 39,
"nelements": 5,
"elements": [
"Zn",
"As",
"C",
"N",
"F"
],
"chemical_system": "As-C-F-N-Zn",
"density": 1.96454766853865,
"density_atomic": 0.06107690859878691,
"volume": 638.5391941853227,
"volume_molar": 9.859930533746121,
"formula_full": "Zn1 As2 C12 N12 F12",
"formula_reduced": "ZnAs2C12(NF)12",
"formula_anonymous": "AB2C12D12E12",
"energy": -270.12562833,
"energy_per_atom": -6.926298162307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.24962833,
"band_gap": 3.8364,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.882000Z",
"spacegroup": 148
},
{
"id": "mp-1232278",
"created_at": "2022-09-04T14:45:05.114456Z",
"structure_string": "Tb4 Mg2 Se8\n1.0\n-4.301237 4.301237 4.478763\n4.301237 -4.301237 4.478763\n4.301237 4.301237 -4.478763\nTb Mg Se\n4 2 8\ndirect\n0.875000 0.756783 0.381783 Tb\n0.506783 0.125000 0.881783 Tb\n0.375000 0.493217 0.618217 Tb\n0.243217 0.625000 0.118217 Tb\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.506738 0.378063 0.262882 Se\n0.756144 0.493262 0.871325 Se\n0.115181 0.243856 0.737118 Se\n0.621937 0.884819 0.128675 Se\n0.243262 0.006144 0.371325 Se\n0.993856 0.365181 0.237118 Se\n0.634819 0.871937 0.628675 Se\n0.128063 0.756738 0.762882 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tb",
"density": 6.5932163891229765,
"density_atomic": 0.04223993260003242,
"volume": 331.4399227992436,
"volume_molar": 14.256984775575559,
"formula_full": "Tb4 Mg2 Se8",
"formula_reduced": "Tb2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -76.12666121,
"energy_per_atom": -5.437618657857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.35066121,
"band_gap": 1.8789,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.023000Z",
"spacegroup": 122
},
{
"id": "mp-780482",
"created_at": "2022-09-04T14:45:05.117474Z",
"structure_string": "Li4 V4 P8 H4 O32\n1.0\n7.474486 0.000000 0.000000\n-0.006107 7.983744 0.000000\n-2.590616 -0.008882 9.364094\nLi V P H O\n4 4 8 4 32\ndirect\n0.143651 0.130957 0.797468 Li\n0.645561 0.369084 0.546048 Li\n0.857221 0.869767 0.208703 Li\n0.647817 0.368595 0.046764 Li\n0.000276 0.509530 0.753676 V\n0.500004 0.994047 0.501467 V\n0.010164 0.496802 0.253760 V\n0.499375 0.994119 0.000860 V\n0.733426 0.649879 0.934586 P\n0.767169 0.151566 0.814140 P\n0.236206 0.844784 0.682965 P\n0.264134 0.342664 0.566234 P\n0.732507 0.652566 0.432460 P\n0.769241 0.151996 0.317329 P\n0.238086 0.845699 0.187080 P\n0.264328 0.347785 0.064024 P\n0.491742 0.496213 0.740263 H\n0.008324 0.993202 0.512462 H\n0.500709 0.497706 0.249981 H\n0.009978 0.994208 0.013782 H\n0.145798 0.444759 0.930092 O\n0.687429 0.823417 0.988527 O\n0.644230 0.170835 0.920368 O\n0.559797 0.546484 0.870641 O\n0.346049 0.947005 0.818622 O\n0.181919 0.673348 0.727701 O\n0.948622 0.062019 0.882205 O\n0.862871 0.672237 0.835424 O\n0.144204 0.327079 0.672654 O\n0.062165 0.955218 0.624364 O\n0.809172 0.323908 0.755744 O\n0.648439 0.051853 0.682059 O\n0.444707 0.443125 0.628821 O\n0.362397 0.827479 0.582551 O\n0.317706 0.172500 0.517351 O\n0.145993 0.441769 0.433850 O\n0.843508 0.551474 0.567475 O\n0.681167 0.825608 0.477574 O\n0.644827 0.174156 0.421010 O\n0.560911 0.543252 0.369060 O\n0.348906 0.945140 0.320191 O\n0.184293 0.672916 0.232074 O\n0.939782 0.044319 0.377031 O\n0.860150 0.672317 0.330688 O\n0.141390 0.330743 0.167597 O\n0.053123 0.940122 0.120904 O\n0.813098 0.322220 0.259236 O\n0.649853 0.050770 0.182507 O\n0.446903 0.440459 0.128638 O\n0.360162 0.832048 0.082716 O\n0.311598 0.176378 0.007572 O\n0.845055 0.549897 0.070607 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.957764896973257,
"density_atomic": 0.09305712769030224,
"volume": 558.7965295152676,
"volume_molar": 6.471444917193147,
"formula_full": "Li4 V4 P8 H4 O32",
"formula_reduced": "LiVP2HO8",
"formula_anonymous": "ABCD2E8",
"energy": -388.15342752,
"energy_per_atom": -7.4644889907692304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.36942752,
"band_gap": 1.4548,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0017409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.719000Z",
"spacegroup": 1
},
{
"id": "mp-1234442",
"created_at": "2022-09-04T14:45:05.134912Z",
"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.274250 0.324738 0.225128\n4.326952 -7.559707 -0.007923\n4.331806 -2.536452 -7.133952\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.747383 0.747548 0.752532 Mg\n0.087232 0.636765 0.640366 V\n0.402624 0.871014 0.866483 V\n0.974437 0.345501 0.340318 V\n0.533110 0.151594 0.159869 Co\n0.939193 0.021276 0.018448 Sn\n0.550459 0.485153 0.480512 Sn\n0.253476 0.251396 0.537005 P\n0.253202 0.960683 0.248882 P\n0.256977 0.534016 0.958702 P\n0.754679 0.454868 0.047958 P\n0.750586 0.046289 0.745253 P\n0.753328 0.744947 0.456496 P\n0.086555 0.126694 0.293831 O\n0.083270 0.504365 0.120192 O\n0.082475 0.300142 0.496482 O\n0.259564 0.065172 0.704141 O\n0.409612 0.245436 0.368526 O\n0.228485 0.403340 0.597028 O\n0.259247 0.977301 0.060067 O\n0.219875 0.777083 0.397564 O\n0.597745 0.629373 0.010636 O\n0.228292 0.600345 0.771184 O\n0.735574 0.278851 0.066903 O\n0.593515 0.005203 0.767127 O\n0.413444 0.970169 0.245310 O\n0.279572 0.693633 0.968071 O\n0.778682 0.421675 0.229010 O\n0.406620 0.358458 0.977303 O\n0.771995 0.228146 0.573994 O\n0.732817 0.064607 0.920628 O\n0.774836 0.574193 0.422947 O\n0.595468 0.767887 0.629247 O\n0.737765 0.920807 0.280398 O\n0.909027 0.706498 0.508268 O\n0.909972 0.502923 0.877505 O\n0.906050 0.876656 0.710814 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"V",
"Co",
"Sn",
"P",
"O"
],
"chemical_system": "Co-Mg-O-P-Sn-V",
"density": 3.364690673203423,
"density_atomic": 0.07185947499874193,
"volume": 514.8938257710312,
"volume_molar": 8.380440797967744,
"formula_full": "Mg1 V3 Co1 Sn2 P6 O24",
"formula_reduced": "MgV3CoSn2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -287.06636012,
"energy_per_atom": -7.758550273513514,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.84036012,
"band_gap": 0.9701,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.330000Z",
"spacegroup": 1
},
{
"id": "mp-775868",
"created_at": "2022-09-04T14:45:05.148751Z",
"structure_string": "Nb1 Fe3 P6 O24\n1.0\n7.828050 -4.388653 0.000000\n7.828050 4.388653 0.000000\n5.367633 0.000000 7.192160\nNb Fe P O\n1 3 6 24\ndirect\n0.859602 0.859602 0.859602 Nb\n0.142762 0.142762 0.142762 Fe\n0.357986 0.357986 0.357986 Fe\n0.643222 0.643222 0.643222 Fe\n0.749923 0.035506 0.462545 P\n0.035506 0.462545 0.749923 P\n0.462545 0.749923 0.035506 P\n0.528198 0.257751 0.965949 P\n0.965949 0.528198 0.257751 P\n0.257751 0.965949 0.528198 P\n0.275985 0.136390 0.508453 O\n0.508453 0.275985 0.136390 O\n0.919408 0.064679 0.286112 O\n0.136390 0.508453 0.275985 O\n0.577347 0.209909 0.444542 O\n0.784335 0.997608 0.634360 O\n0.064679 0.286112 0.919408 O\n0.209909 0.444542 0.577347 O\n0.444542 0.577347 0.209909 O\n0.359714 0.229325 0.993786 O\n0.705602 0.083224 0.932381 O\n0.993786 0.359714 0.229325 O\n0.997608 0.634360 0.784335 O\n0.286112 0.919408 0.064679 O\n0.634360 0.784335 0.997608 O\n0.554946 0.427751 0.791312 O\n0.791312 0.554946 0.427751 O\n0.932381 0.705602 0.083224 O\n0.229325 0.993786 0.359714 O\n0.427751 0.791312 0.554946 O\n0.864871 0.489233 0.725282 O\n0.083224 0.932381 0.705602 O\n0.489233 0.725282 0.864871 O\n0.725282 0.864871 0.489233 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Nb",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Nb-O-P",
"density": 2.789934699956512,
"density_atomic": 0.06880258356447486,
"volume": 494.1674896283309,
"volume_molar": 8.752782886934261,
"formula_full": "Nb1 Fe3 P6 O24",
"formula_reduced": "NbFe3(PO4)6",
"formula_anonymous": "AB3C6D24",
"energy": -265.60937622,
"energy_per_atom": -7.812040477058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.35337622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0034194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.421000Z",
"spacegroup": 146
},
{
"id": "mp-865123",
"created_at": "2022-09-04T14:45:05.152679Z",
"structure_string": "Mg1 Ga1 Pd2\n1.0\n0.000000 3.133131 3.133131\n3.133131 0.000000 3.133131\n3.133131 3.133131 0.000000\nMg Ga Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"Pd"
],
"chemical_system": "Ga-Mg-Pd",
"density": 8.28390374054821,
"density_atomic": 0.06502709228086559,
"volume": 61.51282272815098,
"volume_molar": 9.260971925346311,
"formula_full": "Mg1 Ga1 Pd2",
"formula_reduced": "MgGaPd2",
"formula_anonymous": "ABC2",
"energy": -17.8602277,
"energy_per_atom": -4.465056925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.8602277,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.866000Z",
"spacegroup": 225
}
]
}