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_magnetic&page=10200",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=10198",
"results": [
{
"id": "mp-1207907",
"created_at": "2022-09-04T14:42:07.129906Z",
"structure_string": "Zn4 Cu8 P4 O36\n1.0\n9.795408 0.000000 0.000000\n0.000000 7.173870 0.000000\n0.000000 2.342372 9.680501\nZn Cu P O\n4 8 4 36\ndirect\n0.569184 0.588816 0.272655 Zn\n0.430816 0.411184 0.727345 Zn\n0.069184 0.411184 0.227345 Zn\n0.930816 0.588816 0.772655 Zn\n0.779482 0.953698 0.150156 Cu\n0.220518 0.046302 0.849844 Cu\n0.279482 0.046302 0.349844 Cu\n0.720518 0.953698 0.650156 Cu\n0.582768 0.994417 0.379438 Cu\n0.417232 0.005583 0.620562 Cu\n0.082768 0.005583 0.120562 Cu\n0.917232 0.994417 0.879438 Cu\n0.792652 0.574579 0.066890 P\n0.207348 0.425421 0.933110 P\n0.292652 0.425421 0.433110 P\n0.707348 0.574579 0.566890 P\n0.944646 0.844514 0.245978 O\n0.055354 0.155486 0.754022 O\n0.444646 0.155486 0.254022 O\n0.555354 0.844514 0.745978 O\n0.651840 0.500450 0.122077 O\n0.348160 0.499550 0.877923 O\n0.151840 0.499550 0.377923 O\n0.848160 0.500450 0.622077 O\n0.614939 0.870652 0.232431 O\n0.385061 0.129348 0.767569 O\n0.114939 0.129348 0.267569 O\n0.885061 0.870652 0.732431 O\n0.409873 0.891042 0.464062 O\n0.590127 0.108958 0.535938 O\n0.909873 0.108958 0.035938 O\n0.090127 0.891042 0.964062 O\n0.894826 0.541134 0.191369 O\n0.105174 0.458866 0.808631 O\n0.394826 0.458866 0.308631 O\n0.605174 0.541134 0.691369 O\n0.660227 0.487386 0.449882 O\n0.339773 0.512614 0.550118 O\n0.160227 0.512614 0.050118 O\n0.839773 0.487386 0.949882 O\n0.342590 0.846750 0.114273 O\n0.657410 0.153250 0.885727 O\n0.842590 0.153250 0.385727 O\n0.157410 0.846750 0.614273 O\n0.250686 0.859674 0.200362 O\n0.749314 0.140326 0.799638 O\n0.750686 0.140326 0.299638 O\n0.249314 0.859674 0.700362 O\n0.780982 0.801477 0.007410 O\n0.219018 0.198523 0.992590 O\n0.280982 0.198523 0.492590 O\n0.719018 0.801477 0.507410 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P-Zn",
"density": 3.588032412079655,
"density_atomic": 0.07644154866382871,
"volume": 680.2583269039109,
"volume_molar": 7.878098841879703,
"formula_full": "Zn4 Cu8 P4 O36",
"formula_reduced": "ZnCu2PO9",
"formula_anonymous": "ABC2D9",
"energy": -282.87926636,
"energy_per_atom": -5.439985891538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.08326636,
"band_gap": 0.1594,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.861000Z",
"spacegroup": 14
},
{
"id": "mp-1233280",
"created_at": "2022-09-04T14:42:09.521056Z",
"structure_string": "Mg1 V4 Cu3 O12\n1.0\n6.224536 0.140897 -2.246533\n-2.920904 5.243556 -2.040314\n-0.097372 0.078954 6.455629\nMg V Cu O\n1 4 3 12\ndirect\n0.673632 0.539121 0.133699 Mg\n0.522246 0.504710 0.514680 V\n0.011578 0.508067 0.014590 V\n0.014313 0.000776 0.505773 V\n0.525900 0.997930 0.007968 V\n0.019387 0.511164 0.510090 Cu\n0.285122 0.423957 0.861015 Cu\n0.519770 0.006553 0.513139 Cu\n0.126082 0.823881 0.324977 O\n0.822253 0.685240 0.500509 O\n0.316105 0.504094 0.191844 O\n0.211026 0.698710 0.883915 O\n0.738963 0.526526 0.839725 O\n0.214090 0.328925 0.522562 O\n0.714683 0.894196 0.194885 O\n0.345926 0.136733 0.838259 O\n0.833866 0.320123 0.141620 O\n0.527925 0.814461 0.695046 O\n0.508028 0.201013 0.332497 O\n0.892022 0.177987 0.691956 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O-V",
"density": 4.744035717726879,
"density_atomic": 0.09356203264012589,
"volume": 213.76192281892145,
"volume_molar": 6.436521941719005,
"formula_full": "Mg1 V4 Cu3 O12",
"formula_reduced": "MgV4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -145.69535751,
"energy_per_atom": -7.2847678755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.65135751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8514283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.798000Z",
"spacegroup": 1
},
{
"id": "mp-26689",
"created_at": "2022-09-04T14:42:09.116405Z",
"structure_string": "Li4 V2 P8 O24\n1.0\n8.587246 0.054411 -0.874706\n3.671487 7.762985 0.874706\n-0.126921 0.199029 7.659839\nLi V P O\n4 2 8 24\ndirect\n0.498596 0.816189 0.755688 Li\n0.183811 0.501404 0.255688 Li\n0.816189 0.498596 0.744312 Li\n0.501404 0.183811 0.244312 Li\n0.129579 0.129579 0.750000 V\n0.870421 0.870421 0.250000 V\n0.063415 0.791783 0.673034 P\n0.208217 0.936585 0.173034 P\n0.224049 0.428124 0.875500 P\n0.571876 0.775951 0.375500 P\n0.428124 0.224049 0.624500 P\n0.775951 0.571876 0.124500 P\n0.791783 0.063415 0.826966 P\n0.936585 0.208217 0.326966 P\n0.168069 0.894167 0.666859 O\n0.019437 0.726832 0.510114 O\n0.105833 0.831931 0.166859 O\n0.273168 0.980563 0.010114 O\n0.166102 0.631637 0.838816 O\n0.368363 0.833898 0.338816 O\n0.075872 0.386239 0.810503 O\n0.613761 0.924128 0.310503 O\n0.632529 0.690535 0.568627 O\n0.367599 0.367599 0.750000 O\n0.889143 0.889143 0.750000 O\n0.690535 0.632529 0.931373 O\n0.309465 0.367471 0.068627 O\n0.110857 0.110857 0.250000 O\n0.632401 0.632401 0.250000 O\n0.367471 0.309465 0.431373 O\n0.386239 0.075872 0.689497 O\n0.924128 0.613761 0.189497 O\n0.631637 0.166102 0.661184 O\n0.833898 0.368363 0.161184 O\n0.726832 0.019437 0.989886 O\n0.894167 0.168069 0.833141 O\n0.980563 0.273168 0.489886 O\n0.831931 0.105833 0.333141 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.4982998085385737,
"density_atomic": 0.07508500879913163,
"volume": 506.09303518440123,
"volume_molar": 8.020430251410781,
"formula_full": "Li4 V2 P8 O24",
"formula_reduced": "Li2V(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -288.27527629,
"energy_per_atom": -7.58619148131579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.38727629,
"band_gap": 1.2918000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9985185,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.989000Z",
"spacegroup": 15
},
{
"id": "mp-1047887",
"created_at": "2022-09-04T14:42:05.014963Z",
"structure_string": "Mg2 Co6 P6 O26\n1.0\n6.285610 0.000000 0.000000\n0.000000 7.520573 0.000000\n0.000000 1.811993 9.882582\nMg Co P O\n2 6 6 26\ndirect\n0.750000 0.369093 0.178708 Mg\n0.250000 0.630907 0.821292 Mg\n0.250000 0.649198 0.202033 Co\n0.750000 0.350802 0.797967 Co\n0.250000 0.209941 0.432208 Co\n0.500000 0.000000 0.000000 Co\n0.750000 0.790059 0.567792 Co\n0.000000 0.000000 0.000000 Co\n0.250000 0.779034 0.496132 P\n0.750000 0.220966 0.503868 P\n0.250000 0.266692 0.761575 P\n0.750000 0.733308 0.238425 P\n0.750000 0.682116 0.888454 P\n0.250000 0.317884 0.111546 P\n0.750000 0.629863 0.745625 O\n0.559388 0.253296 0.405139 O\n0.250000 0.217947 0.621219 O\n0.541024 0.788959 0.901042 O\n0.750000 0.347245 0.606976 O\n0.750000 0.124348 0.907205 O\n0.250000 0.652755 0.393024 O\n0.041024 0.211041 0.098958 O\n0.250000 0.975940 0.412367 O\n0.750000 0.024060 0.587633 O\n0.061795 0.388960 0.788717 O\n0.250000 0.875652 0.092795 O\n0.561795 0.611040 0.211283 O\n0.750000 0.491324 0.977777 O\n0.750000 0.782053 0.378781 O\n0.458976 0.211041 0.098958 O\n0.940612 0.253296 0.405139 O\n0.440612 0.746704 0.594861 O\n0.438205 0.388960 0.788717 O\n0.250000 0.370137 0.254375 O\n0.750000 0.911195 0.130397 O\n0.250000 0.088805 0.869603 O\n0.938205 0.611040 0.211283 O\n0.958976 0.788959 0.901042 O\n0.059388 0.746704 0.594861 O\n0.250000 0.508676 0.022223 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"Co",
"P",
"O"
],
"chemical_system": "Co-Mg-O-P",
"density": 3.56886117694444,
"density_atomic": 0.0856231502785322,
"volume": 467.1633766087788,
"volume_molar": 7.033309029637392,
"formula_full": "Mg2 Co6 P6 O26",
"formula_reduced": "MgCo3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -293.29752934,
"energy_per_atom": -7.3324382335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.60752934,
"band_gap": 0.3042,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0011489,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.726000Z",
"spacegroup": 11
},
{
"id": "mp-585038",
"created_at": "2022-09-04T14:42:05.042721Z",
"structure_string": "Co6 P8 O32\n1.0\n7.519269 0.000000 0.000000\n0.000000 8.647016 0.000000\n0.000000 3.453450 8.499442\nCo P O\n6 8 32\ndirect\n0.985934 0.996366 0.245173 Co\n0.505776 0.501448 0.258265 Co\n0.869396 0.894287 0.763996 Co\n0.005776 0.498552 0.741735 Co\n0.369396 0.105713 0.236004 Co\n0.485934 0.003634 0.754827 Co\n0.299734 0.855803 0.085595 P\n0.816291 0.635809 0.410295 P\n0.200390 0.857031 0.581406 P\n0.173214 0.370003 0.079642 P\n0.316291 0.364191 0.589705 P\n0.673214 0.629997 0.920358 P\n0.700390 0.142969 0.418594 P\n0.799734 0.144197 0.914405 P\n0.867464 0.321787 0.884243 O\n0.145542 0.678480 0.606273 O\n0.607744 0.147324 0.849707 O\n0.151708 0.173202 0.116767 O\n0.385639 0.860513 0.653188 O\n0.685602 0.536461 0.099363 O\n0.322978 0.469774 0.408408 O\n0.885639 0.139487 0.346812 O\n0.963757 0.545790 0.355250 O\n0.530201 0.547986 0.860602 O\n0.066019 0.952561 0.642481 O\n0.630893 0.643683 0.336348 O\n0.861382 0.653581 0.831081 O\n0.201352 0.958164 0.397315 O\n0.930197 0.052133 0.844182 O\n0.130893 0.356317 0.663652 O\n0.364176 0.183819 0.606771 O\n0.361382 0.346419 0.168919 O\n0.107744 0.852676 0.150293 O\n0.651708 0.826798 0.883233 O\n0.185602 0.463539 0.900637 O\n0.566019 0.047439 0.357519 O\n0.645542 0.321520 0.393727 O\n0.822978 0.530226 0.591592 O\n0.864176 0.816181 0.393229 O\n0.293518 0.948917 0.902513 O\n0.793518 0.051083 0.097487 O\n0.430197 0.947867 0.155818 O\n0.701352 0.041836 0.602685 O\n0.367464 0.678213 0.115757 O\n0.463757 0.454210 0.644750 O\n0.030201 0.452014 0.139398 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.345463832318748,
"density_atomic": 0.08323874671003088,
"volume": 552.627253750526,
"volume_molar": 7.2347806736911,
"formula_full": "Co6 P8 O32",
"formula_reduced": "Co3(PO4)4",
"formula_anonymous": "A3B4C16",
"energy": -330.36270473,
"energy_per_atom": -7.181797928913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.55070473,
"band_gap": 0.0258999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.520000Z",
"spacegroup": 4
},
{
"id": "mp-1038988",
"created_at": "2022-09-04T14:42:05.043655Z",
"structure_string": "Ce3 Mg1\n1.0\n3.254025 0.000000 0.000000\n0.000000 5.491523 0.000000\n0.000000 0.000000 5.938444\nCe Mg\n3 1\ndirect\n0.000000 0.000000 0.999594 Ce\n0.500000 0.000000 0.489627 Ce\n0.500000 0.500000 0.846316 Ce\n0.000000 0.500000 0.331129 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 6.957992667634934,
"density_atomic": 0.03769412217259382,
"volume": 106.1173405679751,
"volume_molar": 15.976339049430113,
"formula_full": "Ce3 Mg1",
"formula_reduced": "Ce3Mg",
"formula_anonymous": "AB3",
"energy": -19.08391613,
"energy_per_atom": -4.7709790325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.08391613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0824057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.825000Z",
"spacegroup": 25
},
{
"id": "mp-1028131",
"created_at": "2022-09-04T14:42:07.142609Z",
"structure_string": "Ce1 Mg14 Mn1\n1.0\n6.529518 0.000000 -0.000000\n-3.264759 5.654728 0.000000\n0.000000 -0.000000 10.314225\nCe Mg Mn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ce\n0.164693 0.832346 0.125000 Mg\n0.180410 0.840205 0.625000 Mg\n0.667654 0.335307 0.125000 Mg\n0.659795 0.319590 0.625000 Mg\n0.667654 0.832346 0.125000 Mg\n0.659795 0.840205 0.625000 Mg\n0.331855 0.168145 0.364228 Mg\n0.331855 0.168145 0.885772 Mg\n0.331855 0.663712 0.364228 Mg\n0.331855 0.663712 0.885772 Mg\n0.836288 0.168145 0.364228 Mg\n0.836288 0.168145 0.885772 Mg\n0.833333 0.666667 0.383075 Mg\n0.833333 0.666667 0.866925 Mg\n0.166667 0.333333 0.125000 Mn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Mn"
],
"chemical_system": "Ce-Mg-Mn",
"density": 2.334191075254591,
"density_atomic": 0.042013662123551024,
"volume": 380.8285017608855,
"volume_molar": 14.333767768899753,
"formula_full": "Ce1 Mg14 Mn1",
"formula_reduced": "CeMg14Mn",
"formula_anonymous": "ABC14",
"energy": -35.79602044,
"energy_per_atom": -2.2372512775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.79602044,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8895649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.380000Z",
"spacegroup": 187
},
{
"id": "mp-973954",
"created_at": "2022-09-04T14:42:09.796223Z",
"structure_string": "Lu2 Fe2 Ge4\n1.0\n2.016963 -8.407731 0.000000\n2.016963 8.407731 0.000000\n0.000000 0.000000 4.140744\nLu Fe Ge\n2 2 4\ndirect\n0.110345 0.889655 0.250000 Lu\n0.889655 0.110345 0.750000 Lu\n0.322110 0.677890 0.250000 Fe\n0.677890 0.322110 0.750000 Fe\n0.747488 0.252512 0.250000 Ge\n0.252512 0.747488 0.750000 Ge\n0.455866 0.544134 0.250000 Ge\n0.544134 0.455866 0.750000 Ge\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Lu",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Lu",
"density": 8.89381460208176,
"density_atomic": 0.05696457616284194,
"volume": 140.43815540961418,
"volume_molar": 10.571729249393153,
"formula_full": "Lu2 Fe2 Ge4",
"formula_reduced": "LuFeGe2",
"formula_anonymous": "ABC2",
"energy": -47.64379809,
"energy_per_atom": -5.95547476125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.64379809,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2546359,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.289000Z",
"spacegroup": 63
},
{
"id": "mp-1003635",
"created_at": "2022-09-04T14:42:05.100468Z",
"structure_string": "Na1 Mn16 O32\n1.0\n9.937584 0.000000 0.000000\n0.000000 9.937584 0.000000\n0.000000 0.000000 5.879491\nNa Mn O\n1 16 32\ndirect\n0.500000 0.500000 0.000000 Na\n0.349385 0.166251 0.250664 Mn\n0.349385 0.166251 0.749336 Mn\n0.833749 0.349385 0.250664 Mn\n0.833749 0.349385 0.749336 Mn\n0.166251 0.650615 0.749336 Mn\n0.166251 0.650615 0.250664 Mn\n0.650615 0.833749 0.749336 Mn\n0.650615 0.833749 0.250664 Mn\n0.848125 0.666989 0.500000 Mn\n0.849152 0.666852 0.000000 Mn\n0.333011 0.848125 0.500000 Mn\n0.333148 0.849152 0.000000 Mn\n0.666989 0.151875 0.500000 Mn\n0.666852 0.150848 0.000000 Mn\n0.151875 0.333011 0.500000 Mn\n0.150848 0.333148 0.000000 Mn\n0.662551 0.957805 0.500000 O\n0.662584 0.957513 0.000000 O\n0.042195 0.662551 0.500000 O\n0.042487 0.662584 0.000000 O\n0.957805 0.337449 0.500000 O\n0.957513 0.337416 0.000000 O\n0.337449 0.042195 0.500000 O\n0.337416 0.042487 0.000000 O\n0.167945 0.456843 0.750175 O\n0.167945 0.456843 0.249825 O\n0.543157 0.167945 0.750175 O\n0.543157 0.167945 0.249825 O\n0.456843 0.832055 0.249825 O\n0.456843 0.832055 0.750175 O\n0.832055 0.543157 0.249825 O\n0.832055 0.543157 0.750175 O\n0.843021 0.795692 0.249631 O\n0.843021 0.795692 0.750369 O\n0.204308 0.843021 0.750369 O\n0.204308 0.843021 0.249631 O\n0.156979 0.204308 0.750369 O\n0.156979 0.204308 0.249631 O\n0.795692 0.156979 0.249631 O\n0.795692 0.156979 0.750369 O\n0.345197 0.295856 0.500000 O\n0.346392 0.298307 0.000000 O\n0.704144 0.345197 0.500000 O\n0.701693 0.346392 0.000000 O\n0.654803 0.704144 0.500000 O\n0.653608 0.701693 0.000000 O\n0.295856 0.654803 0.500000 O\n0.298307 0.653608 0.000000 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.043810453139657,
"density_atomic": 0.08439072633395744,
"volume": 580.6325188634288,
"volume_molar": 7.1360219559773945,
"formula_full": "Na1 Mn16 O32",
"formula_reduced": "NaMn16O32",
"formula_anonymous": "AB16C32",
"energy": -396.53067297,
"energy_per_atom": -8.09246271367347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.85867297,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.9885749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.963000Z",
"spacegroup": 83
},
{
"id": "mp-1176678",
"created_at": "2022-09-04T14:42:05.235469Z",
"structure_string": "Li4 Fe4 Sn4 O16\n1.0\n6.133439 0.000000 0.000000\n0.000000 6.133439 0.000000\n0.000000 0.000000 8.579495\nLi Fe Sn O\n4 4 4 16\ndirect\n0.000000 0.227219 0.000000 Li\n0.000000 0.772781 0.500000 Li\n0.227219 0.000000 0.250000 Li\n0.772781 0.000000 0.750000 Li\n0.234843 0.500000 0.250000 Fe\n0.500000 0.234843 0.000000 Fe\n0.500000 0.765157 0.500000 Fe\n0.765157 0.500000 0.750000 Fe\n0.255028 0.255028 0.625000 Sn\n0.255028 0.744972 0.875000 Sn\n0.744972 0.255028 0.375000 Sn\n0.744972 0.744972 0.125000 Sn\n0.016719 0.261126 0.252223 O\n0.016719 0.738874 0.247777 O\n0.261126 0.016719 0.997777 O\n0.261126 0.983281 0.502223 O\n0.262335 0.480372 0.012501 O\n0.262335 0.519628 0.487499 O\n0.480372 0.262335 0.237499 O\n0.480372 0.737665 0.262501 O\n0.519628 0.262335 0.762501 O\n0.519628 0.737665 0.737499 O\n0.737665 0.519628 0.512501 O\n0.737665 0.480372 0.987499 O\n0.738874 0.016719 0.002223 O\n0.738874 0.983281 0.497777 O\n0.983281 0.261126 0.747777 O\n0.983281 0.738874 0.752223 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn",
"density": 5.052187234481604,
"density_atomic": 0.08675373972154997,
"volume": 322.752657002113,
"volume_molar": 6.941649754038299,
"formula_full": "Li4 Fe4 Sn4 O16",
"formula_reduced": "LiFeSnO4",
"formula_anonymous": "ABCD4",
"energy": -191.09017644,
"energy_per_atom": -6.824649158571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.07417644,
"band_gap": 1.3519,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9997314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.369000Z",
"spacegroup": 95
},
{
"id": "mp-1202660",
"created_at": "2022-09-04T14:42:05.030225Z",
"structure_string": "Hg4 N16 Cl8 O24\n1.0\n5.771782 0.000000 0.000000\n0.000000 11.638355 0.000000\n0.000000 0.000000 16.483874\nHg N Cl O\n4 16 8 24\ndirect\n0.750000 0.244183 0.669573 Hg\n0.750000 0.255817 0.169573 Hg\n0.250000 0.755817 0.330427 Hg\n0.250000 0.744183 0.830427 Hg\n0.250000 0.953634 0.605211 N\n0.250000 0.546366 0.105211 N\n0.750000 0.046366 0.394789 N\n0.750000 0.453634 0.894789 N\n0.750000 0.089580 0.920607 N\n0.750000 0.410420 0.420607 N\n0.250000 0.910420 0.079393 N\n0.250000 0.589580 0.579393 N\n0.250000 0.253748 0.780123 N\n0.250000 0.246252 0.280123 N\n0.750000 0.746252 0.219877 N\n0.750000 0.753748 0.719877 N\n0.250000 0.238210 0.512180 N\n0.250000 0.261790 0.012180 N\n0.750000 0.761790 0.487820 N\n0.750000 0.738210 0.987820 N\n0.750000 0.439702 0.646010 Cl\n0.750000 0.060298 0.146010 Cl\n0.250000 0.560298 0.353990 Cl\n0.250000 0.939702 0.853990 Cl\n0.750000 0.047833 0.692367 Cl\n0.750000 0.452167 0.192367 Cl\n0.250000 0.952167 0.307633 Cl\n0.250000 0.547833 0.807633 Cl\n0.250000 0.241326 0.704014 O\n0.250000 0.258674 0.204014 O\n0.750000 0.758674 0.295986 O\n0.750000 0.741326 0.795986 O\n0.061463 0.260013 0.817508 O\n0.438537 0.239987 0.317508 O\n0.561463 0.739987 0.182492 O\n0.938537 0.760013 0.682492 O\n0.938537 0.739987 0.182492 O\n0.561463 0.760013 0.682492 O\n0.438537 0.260013 0.817508 O\n0.061463 0.239987 0.317508 O\n0.060828 0.185920 0.518351 O\n0.439172 0.314080 0.018351 O\n0.560828 0.814080 0.481649 O\n0.939172 0.685920 0.981649 O\n0.939172 0.814080 0.481649 O\n0.560828 0.685920 0.981649 O\n0.439172 0.185920 0.518351 O\n0.060828 0.314080 0.018351 O\n0.250000 0.344880 0.499824 O\n0.250000 0.155120 0.999824 O\n0.750000 0.655120 0.500176 O\n0.750000 0.844880 0.000176 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Hg",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-N-O",
"density": 2.5405127954074396,
"density_atomic": 0.04696156245184479,
"volume": 1107.288541630652,
"volume_molar": 12.823552806990202,
"formula_full": "Hg4 N16 Cl8 O24",
"formula_reduced": "HgN4(ClO3)2",
"formula_anonymous": "AB2C4D6",
"energy": -255.63472783000003,
"energy_per_atom": -4.916052458269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.23472783,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9240958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.610000Z",
"spacegroup": 62
},
{
"id": "mp-1295700",
"created_at": "2022-09-04T14:42:05.032512Z",
"structure_string": "Sr8 Co4 O16\n1.0\n-4.025593 3.752120 -0.015653\n-6.796253 -7.503805 4.316906\n-0.350747 3.682743 5.751740\nSr Co O\n8 4 16\ndirect\n0.352172 0.501778 0.285098 Sr\n0.858515 0.250432 0.282587 Sr\n0.360149 0.998359 0.286194 Sr\n0.856690 0.749320 0.287511 Sr\n0.142984 0.749180 0.713069 Sr\n0.637980 0.501616 0.715018 Sr\n0.141218 0.250769 0.716889 Sr\n0.646599 0.998313 0.713572 Sr\n0.498695 0.750169 0.000220 Co\n0.998760 0.498158 0.000119 Co\n0.498410 0.249404 0.999716 Co\n0.997917 0.002391 0.999857 Co\n0.154916 0.499251 0.681659 O\n0.653935 0.248525 0.694308 O\n0.162154 0.002085 0.682745 O\n0.661301 0.750256 0.682571 O\n0.341153 0.749851 0.317948 O\n0.838523 0.499284 0.318481 O\n0.348611 0.248207 0.304992 O\n0.845367 0.002618 0.317394 O\n0.726082 0.635115 0.000799 O\n0.257221 0.368103 0.999206 O\n0.745701 0.130320 0.999305 O\n0.274040 0.865299 0.999618 O\n0.226030 0.617335 0.999437 O\n0.759410 0.385685 0.000694 O\n0.239138 0.115423 0.999606 O\n0.776329 0.882753 0.001387 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 5.223289901746457,
"density_atomic": 0.07384616900736986,
"volume": 379.166588820682,
"volume_molar": 8.154980604882818,
"formula_full": "Sr8 Co4 O16",
"formula_reduced": "Sr2CoO4",
"formula_anonymous": "AB2C4",
"energy": -186.73999724,
"energy_per_atom": -6.669285615714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.19599724,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0511802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.377000Z",
"spacegroup": 12
}
]
}