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=-formation_energy&page=12167",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12165",
"results": [
{
"id": "mp-1103876",
"created_at": "2022-09-04T14:48:11.653526Z",
"structure_string": "Co1 C6 N6\n1.0\n0.000000 0.000000 -6.025542\n-3.407142 -5.901343 0.000000\n-3.407142 5.901343 0.000000\nCo C N\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.189547 0.781684 0.000000 C\n0.189547 0.000000 0.781684 C\n0.189547 0.218316 0.218316 C\n0.810453 0.218316 0.000000 C\n0.810453 0.000000 0.218316 C\n0.810453 0.781684 0.781684 C\n0.301055 0.639116 0.000000 N\n0.301055 0.000000 0.639116 N\n0.301055 0.360884 0.360884 N\n0.698945 0.360884 0.000000 N\n0.698945 0.000000 0.360884 N\n0.698945 0.639116 0.639116 N\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Co",
"C",
"N"
],
"chemical_system": "C-Co-N",
"density": 1.4736565757209394,
"density_atomic": 0.05365079317477181,
"volume": 242.30769445759069,
"volume_molar": 11.224700332728332,
"formula_full": "Co1 C6 N6",
"formula_reduced": "Co(CN)6",
"formula_anonymous": "AB6C6",
"energy": -98.96179669,
"energy_per_atom": -7.612445899230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.79579669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.362000Z",
"spacegroup": 162
},
{
"id": "mp-778375",
"created_at": "2022-09-04T14:48:11.661745Z",
"structure_string": "La8 Nb8 N8 O20\n1.0\n5.701784 0.000000 0.000000\n0.020692 8.065774 0.000000\n0.117272 2.017353 13.610885\nLa Nb N O\n8 8 8 20\ndirect\n0.658955 0.864926 0.570934 La\n0.251243 0.775210 0.903359 La\n0.743248 0.721887 0.120370 La\n0.238408 0.655732 0.386212 La\n0.721859 0.335512 0.614933 La\n0.249483 0.278160 0.874752 La\n0.730545 0.223662 0.093121 La\n0.173766 0.140240 0.432541 La\n0.746008 0.935490 0.315342 Nb\n0.250887 0.984732 0.101180 Nb\n0.214763 0.599974 0.673511 Nb\n0.741601 0.511712 0.882853 Nb\n0.231162 0.465400 0.118130 Nb\n0.719545 0.411543 0.324497 Nb\n0.753788 0.033043 0.879279 Nb\n0.209139 0.074016 0.673109 Nb\n0.308826 0.819804 0.697856 N\n0.817383 0.275609 0.913125 N\n0.452810 0.037475 0.988679 N\n0.439890 0.128788 0.570429 N\n0.178179 0.227407 0.112338 N\n0.801197 0.174111 0.304627 N\n0.059127 0.024008 0.823958 N\n0.949068 0.087279 0.586664 N\n0.460238 0.908930 0.406045 O\n0.545178 0.970770 0.187425 O\n0.680275 0.774927 0.897572 O\n0.948124 0.865244 0.428356 O\n0.954369 0.953868 0.025133 O\n0.016792 0.876722 0.227937 O\n0.920713 0.622901 0.612692 O\n0.057545 0.566392 0.822201 O\n0.321258 0.723705 0.090203 O\n0.641876 0.666480 0.302716 O\n0.415774 0.590862 0.558149 O\n0.465661 0.469837 0.981898 O\n0.541071 0.498460 0.773128 O\n0.033680 0.502433 0.228594 O\n0.968041 0.537350 0.022449 O\n0.922100 0.414076 0.435333 O\n0.150421 0.328935 0.699475 O\n0.557811 0.436236 0.178140 O\n0.422265 0.382303 0.385602 O\n0.550948 0.123850 0.775151 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"La",
"Nb",
"N",
"O"
],
"chemical_system": "La-N-Nb-O",
"density": 6.065743510635501,
"density_atomic": 0.07029258291711396,
"volume": 625.9550890580153,
"volume_molar": 8.567249217603873,
"formula_full": "La8 Nb8 N8 O20",
"formula_reduced": "La2Nb2N2O5",
"formula_anonymous": "A2B2C2D5",
"energy": -411.96380962,
"energy_per_atom": -9.362813855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.33580962,
"band_gap": 1.6052999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.076000Z",
"spacegroup": 1
},
{
"id": "mp-1215298",
"created_at": "2022-09-04T14:48:12.160415Z",
"structure_string": "Zr2 Ta2 Fe8\n1.0\n-2.458106 -4.253379 0.000016\n-4.916212 0.000000 0.000000\n0.000000 0.000046 -7.988848\nZr Ta Fe\n2 2 8\ndirect\n0.666601 0.666699 0.066241 Zr\n0.333399 0.333301 0.933759 Zr\n0.333412 0.333294 0.556945 Ta\n0.666588 0.666706 0.443055 Ta\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.831986 0.335910 0.742563 Fe\n0.335938 0.832031 0.742438 Fe\n0.831986 0.832104 0.742563 Fe\n0.168014 0.664090 0.257437 Fe\n0.664062 0.167969 0.257562 Fe\n0.168014 0.167896 0.257437 Fe\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Ta",
"Fe"
],
"chemical_system": "Fe-Ta-Zr",
"density": 9.851886005234725,
"density_atomic": 0.07183438912046981,
"volume": 167.050908999524,
"volume_molar": 8.383367400675702,
"formula_full": "Zr2 Ta2 Fe8",
"formula_reduced": "ZrTaFe4",
"formula_anonymous": "ABC4",
"energy": -111.16706099,
"energy_per_atom": -9.263921749166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.16706099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.6091885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.660000Z",
"spacegroup": 164
},
{
"id": "mp-560907",
"created_at": "2022-09-04T14:48:11.569367Z",
"structure_string": "Mo4 Se4 S8 Cl20\n1.0\n4.895903 8.891246 0.000000\n-4.895903 8.891246 0.000000\n0.000000 6.426093 12.690290\nMo Se S Cl\n4 4 8 20\ndirect\n0.611895 0.239648 0.237656 Mo\n0.388105 0.760352 0.762344 Mo\n0.239648 0.611895 0.737656 Mo\n0.760352 0.388105 0.262344 Mo\n0.228058 0.075047 0.762433 Se\n0.771942 0.924953 0.237567 Se\n0.075047 0.228058 0.262433 Se\n0.924953 0.771942 0.737567 Se\n0.860958 0.251212 0.122943 S\n0.251212 0.860958 0.622943 S\n0.139042 0.748788 0.877057 S\n0.338595 0.538796 0.891003 S\n0.461204 0.661405 0.608997 S\n0.748788 0.139042 0.377057 S\n0.661405 0.461204 0.108997 S\n0.538796 0.338595 0.391003 S\n0.438128 0.342330 0.725173 Cl\n0.228295 0.144373 0.113328 Cl\n0.979077 0.132083 0.865191 Cl\n0.065233 0.479127 0.849476 Cl\n0.160214 0.620364 0.590694 Cl\n0.479127 0.065233 0.349476 Cl\n0.020923 0.867917 0.134809 Cl\n0.561872 0.657670 0.274827 Cl\n0.342330 0.438128 0.225173 Cl\n0.855627 0.771705 0.386672 Cl\n0.144373 0.228295 0.613328 Cl\n0.520873 0.934767 0.650524 Cl\n0.771705 0.855627 0.886672 Cl\n0.379636 0.839786 0.909306 Cl\n0.839786 0.379636 0.409306 Cl\n0.934767 0.520873 0.150524 Cl\n0.620364 0.160214 0.090694 Cl\n0.867917 0.020923 0.634809 Cl\n0.132083 0.979077 0.365191 Cl\n0.657670 0.561872 0.774827 Cl\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mo",
"Se",
"S",
"Cl"
],
"chemical_system": "Cl-Mo-S-Se",
"density": 2.502726026666845,
"density_atomic": 0.03258408479410169,
"volume": 1104.833854548422,
"volume_molar": 18.48184719028879,
"formula_full": "Mo4 Se4 S8 Cl20",
"formula_reduced": "MoSeS2Cl5",
"formula_anonymous": "ABC2D5",
"energy": -164.67225551,
"energy_per_atom": -4.574229319722223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.36825551,
"band_gap": 2.0114,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.597000Z",
"spacegroup": 15
},
{
"id": "mp-752815",
"created_at": "2022-09-04T14:48:11.570131Z",
"structure_string": "Li1 V3 O1 F11\n1.0\n5.478007 0.000000 0.000000\n-0.341442 6.008163 0.000000\n-1.657801 -1.857329 6.594723\nLi V O F\n1 3 1 11\ndirect\n0.186565 0.526563 0.622580 Li\n0.592983 0.159564 0.363135 V\n0.316632 0.659594 0.161191 V\n0.974733 0.976124 0.955476 V\n0.305270 0.967651 0.155197 O\n0.830592 0.074168 0.197236 F\n0.965086 0.665740 0.009888 F\n0.871444 0.311303 0.567763 F\n0.658441 0.930371 0.809805 F\n0.548792 0.403878 0.238866 F\n0.612567 0.841620 0.387592 F\n0.396424 0.254909 0.533805 F\n0.415900 0.565033 0.930786 F\n0.177703 0.615243 0.364418 F\n0.095101 0.272333 0.988425 F\n0.095683 0.849688 0.735378 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.943498848163692,
"density_atomic": 0.07371555418290691,
"volume": 217.05052858043987,
"volume_molar": 8.169430219648824,
"formula_full": "Li1 V3 O1 F11",
"formula_reduced": "LiV3OF11",
"formula_anonymous": "ABC3D11",
"energy": -102.38638805,
"energy_per_atom": -6.399149253125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.51738805,
"band_gap": 1.5192,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0002692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.728000Z",
"spacegroup": 1
},
{
"id": "mp-542296",
"created_at": "2022-09-04T14:48:11.571817Z",
"structure_string": "Cs8 Mn4 Pd2 F24\n1.0\n8.737572 0.000000 0.000000\n0.000000 8.737572 0.000000\n-4.368786 -4.368786 9.878583\nCs Mn Pd F\n8 4 2 24\ndirect\n0.125000 0.633259 0.750000 Cs\n0.125000 0.116741 0.750000 Cs\n0.883259 0.875000 0.250000 Cs\n0.883259 0.375000 0.250000 Cs\n0.625000 0.633259 0.750000 Cs\n0.625000 0.116741 0.750000 Cs\n0.366741 0.875000 0.250000 Cs\n0.366741 0.375000 0.250000 Cs\n0.252676 0.252676 0.505352 Mn\n0.502676 0.002676 0.005352 Mn\n0.997324 0.497324 0.994648 Mn\n0.747324 0.747324 0.494648 Mn\n0.750000 0.250000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.982926 0.250725 0.501450 F\n0.500725 0.732926 0.001450 F\n0.500725 0.268524 0.001450 F\n0.518524 0.250725 0.501450 F\n0.267074 0.499275 0.998550 F\n0.749275 0.017074 0.498550 F\n0.749275 0.481476 0.498550 F\n0.731476 0.499275 0.998550 F\n0.959978 0.747205 0.494411 F\n0.997205 0.709978 0.994411 F\n0.997205 0.284433 0.994411 F\n0.534433 0.747205 0.494411 F\n0.290022 0.002795 0.005589 F\n0.252795 0.040022 0.505589 F\n0.252795 0.465567 0.505589 F\n0.715567 0.002795 0.005589 F\n0.347654 0.347654 0.695309 F\n0.597654 0.097654 0.195309 F\n0.902346 0.402346 0.804691 F\n0.652346 0.652346 0.304691 F\n0.157285 0.157285 0.314569 F\n0.407285 0.907285 0.814569 F\n0.092715 0.592715 0.185431 F\n0.842715 0.842715 0.685431 F\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Cs",
"Mn",
"Pd",
"F"
],
"chemical_system": "Cs-F-Mn-Pd",
"density": 4.297418613103308,
"density_atomic": 0.05038571299391618,
"volume": 754.182043719185,
"volume_molar": 11.952080068266858,
"formula_full": "Cs8 Mn4 Pd2 F24",
"formula_reduced": "Cs4Mn2PdF12",
"formula_anonymous": "AB2C4D12",
"energy": -204.57202212,
"energy_per_atom": -5.3834742663157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.81202212,
"band_gap": 1.0821999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9907771,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:42.599000Z",
"spacegroup": 141
},
{
"id": "mp-1211086",
"created_at": "2022-09-04T14:48:11.583202Z",
"structure_string": "Mg2 V16 O48\n1.0\n0.000000 -8.068677 0.000000\n-11.174457 0.000000 0.230001\n-0.003498 0.000000 -10.738368\nMg V O\n2 16 48\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.541000 0.640571 0.915428 V\n0.459000 0.359429 0.084572 V\n0.041000 0.359429 0.584572 V\n0.959000 0.640571 0.415428 V\n0.969482 0.664751 0.975069 V\n0.030518 0.335249 0.024931 V\n0.469482 0.335249 0.524931 V\n0.530518 0.664751 0.475069 V\n0.722250 0.359004 0.798807 V\n0.277750 0.640996 0.201193 V\n0.222250 0.640996 0.701193 V\n0.777750 0.359004 0.298807 V\n0.841011 0.644022 0.687549 V\n0.158989 0.355978 0.312451 V\n0.341011 0.355978 0.812451 V\n0.658989 0.644022 0.187549 V\n0.246358 0.989730 0.500275 O\n0.753642 0.010270 0.499725 O\n0.746358 0.010270 0.999725 O\n0.253642 0.989730 0.000275 O\n0.539515 0.390872 0.919093 O\n0.460485 0.609128 0.080907 O\n0.039515 0.609128 0.580907 O\n0.960485 0.390872 0.419093 O\n0.520420 0.376452 0.686374 O\n0.479580 0.623548 0.313626 O\n0.020420 0.623548 0.813626 O\n0.979580 0.376452 0.186374 O\n0.884853 0.395883 0.925483 O\n0.115147 0.604117 0.074517 O\n0.384853 0.604117 0.574517 O\n0.615147 0.395883 0.425483 O\n0.235601 0.784022 0.706141 O\n0.764399 0.215978 0.293859 O\n0.735601 0.215978 0.793859 O\n0.264399 0.784022 0.206141 O\n0.511140 0.992269 0.690301 O\n0.488860 0.007731 0.309699 O\n0.011140 0.007731 0.809699 O\n0.988860 0.992269 0.190301 O\n0.739602 0.622007 0.525137 O\n0.260398 0.377993 0.474863 O\n0.239602 0.377993 0.974863 O\n0.760398 0.622007 0.025137 O\n0.859418 0.409076 0.671120 O\n0.140582 0.590924 0.328880 O\n0.359418 0.590924 0.828880 O\n0.640582 0.409076 0.171120 O\n0.818159 0.785978 0.703196 O\n0.181841 0.214022 0.296804 O\n0.318159 0.214022 0.796804 O\n0.681841 0.785978 0.203196 O\n0.539064 0.782909 0.903593 O\n0.460936 0.217091 0.096407 O\n0.039064 0.217091 0.596407 O\n0.960936 0.782909 0.403593 O\n0.982429 0.810902 0.988708 O\n0.017571 0.189098 0.011292 O\n0.482429 0.189098 0.511292 O\n0.517571 0.810902 0.488708 O\n0.689388 0.581764 0.791327 O\n0.310612 0.418236 0.208673 O\n0.189388 0.418236 0.708673 O\n0.810612 0.581764 0.291327 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 2.7983682920351454,
"density_atomic": 0.06816696865712546,
"volume": 968.2108695778281,
"volume_molar": 8.834397184787399,
"formula_full": "Mg2 V16 O48",
"formula_reduced": "MgV8O24",
"formula_anonymous": "AB8C24",
"energy": -508.68754443,
"energy_per_atom": -7.707387036818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.51154443,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.2091023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.244000Z",
"spacegroup": 14
},
{
"id": "mp-1077988",
"created_at": "2022-09-04T14:48:11.587515Z",
"structure_string": "Mn2 B4 W1\n1.0\n-1.511211 1.547603 6.437377\n1.511211 -1.547603 6.437377\n1.511211 1.547603 -6.437377\nMn B W\n2 4 1\ndirect\n0.186368 0.186368 0.000000 Mn\n0.813632 0.813632 0.000000 Mn\n0.351989 0.351989 0.000000 B\n0.648011 0.648011 0.000000 B\n0.427561 0.927561 0.500000 B\n0.572439 0.072439 0.500000 B\n0.000000 0.500000 0.500000 W\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Mn",
"B",
"W"
],
"chemical_system": "B-Mn-W",
"density": 9.291245994812254,
"density_atomic": 0.11623701152595636,
"volume": 60.221782271448554,
"volume_molar": 5.180914995096225,
"formula_full": "Mn2 B4 W1",
"formula_reduced": "Mn2B4W",
"formula_anonymous": "AB2C4",
"energy": -60.87884080999999,
"energy_per_atom": -8.696977258571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.87884080999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.497804,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.386000Z",
"spacegroup": 71
},
{
"id": "mp-1926096",
"created_at": "2022-09-04T14:48:11.598253Z",
"structure_string": "Al2 Fe4 S8\n1.0\n6.088832 -0.067785 -3.236726\n-1.691459 5.903303 -3.137651\n-0.309188 -0.295231 6.891495\nAl Fe S\n2 4 8\ndirect\n0.000000 0.500001 0.000001 Al\n0.000001 0.000000 0.500000 Al\n0.366285 0.616285 0.750000 Fe\n0.633715 0.383716 0.250000 Fe\n0.500001 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.754963 0.784835 0.531678 S\n0.753158 0.223287 0.968324 S\n0.227626 0.237009 0.989481 S\n0.245037 0.215165 0.468323 S\n0.252472 0.761854 0.489480 S\n0.246842 0.776714 0.031678 S\n0.747527 0.238145 0.510519 S\n0.772374 0.762992 0.010519 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Fe",
"S"
],
"chemical_system": "Al-Fe-S",
"density": 3.7935033668753295,
"density_atomic": 0.059908649100059316,
"volume": 233.68912853663628,
"volume_molar": 10.052205900923976,
"formula_full": "Al2 Fe4 S8",
"formula_reduced": "Al(FeS2)2",
"formula_anonymous": "AB2C4",
"energy": -86.34514639,
"energy_per_atom": -6.167510456428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.32114639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9739493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.361000Z",
"spacegroup": 74
},
{
"id": "mp-1197202",
"created_at": "2022-09-04T14:48:11.599311Z",
"structure_string": "Cd24 P16\n1.0\n-6.258588 6.258588 6.258588\n6.258588 -6.258588 6.258588\n6.258588 6.258588 -6.258588\nCd P\n24 16\ndirect\n0.249767 0.776309 0.732260 Cd\n0.955951 0.723691 0.973458 Cd\n0.250233 0.982493 0.526542 Cd\n0.544049 0.517507 0.767740 Cd\n0.776309 0.732260 0.249767 Cd\n0.723691 0.973458 0.955951 Cd\n0.982493 0.526542 0.250233 Cd\n0.517507 0.767740 0.544049 Cd\n0.732260 0.249767 0.776309 Cd\n0.973458 0.955951 0.723691 Cd\n0.526542 0.250233 0.982493 Cd\n0.767740 0.544049 0.517507 Cd\n0.750233 0.223691 0.267740 Cd\n0.044049 0.276309 0.026542 Cd\n0.749767 0.017507 0.473458 Cd\n0.455951 0.482493 0.232260 Cd\n0.223691 0.267740 0.750233 Cd\n0.276309 0.026542 0.044049 Cd\n0.017507 0.473458 0.749767 Cd\n0.482493 0.232260 0.455951 Cd\n0.267740 0.750233 0.223691 Cd\n0.026542 0.044049 0.276309 Cd\n0.473458 0.749767 0.017507 Cd\n0.232260 0.455951 0.482493 Cd\n0.500000 0.000000 0.000000 P\n0.000000 0.500000 0.000000 P\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.500000 P\n0.484155 0.250000 0.734155 P\n0.015845 0.750000 0.765845 P\n0.250000 0.734155 0.484155 P\n0.750000 0.765845 0.015845 P\n0.734155 0.484155 0.250000 P\n0.765845 0.015845 0.750000 P\n0.515845 0.750000 0.265845 P\n0.984155 0.250000 0.234155 P\n0.750000 0.265845 0.515845 P\n0.250000 0.234155 0.984155 P\n0.265845 0.515845 0.750000 P\n0.234155 0.984155 0.250000 P\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Cd",
"P"
],
"chemical_system": "Cd-P",
"density": 5.4077841405607865,
"density_atomic": 0.04079161600755721,
"volume": 980.5936590643884,
"volume_molar": 14.763182608122992,
"formula_full": "Cd24 P16",
"formula_reduced": "Cd3P2",
"formula_anonymous": "A2B3",
"energy": -109.97124957,
"energy_per_atom": -2.74928123925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.97124957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1888142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:42.814000Z",
"spacegroup": 206
},
{
"id": "mp-673854",
"created_at": "2022-09-04T14:48:11.600296Z",
"structure_string": "Nd4 V4 Sb12\n1.0\n6.244855 0.000000 0.000000\n0.000000 7.938952 0.000000\n0.000000 0.000000 10.305953\nNd V Sb\n4 4 12\ndirect\n0.750000 0.412273 0.251686 Nd\n0.750000 0.912273 0.748314 Nd\n0.250000 0.587727 0.748314 Nd\n0.250000 0.087727 0.251686 Nd\n0.500000 0.750000 0.454463 V\n0.500000 0.250000 0.545537 V\n0.000000 0.750000 0.454463 V\n0.000000 0.250000 0.545537 V\n0.000000 0.750000 0.191038 Sb\n0.250000 0.436677 0.078156 Sb\n0.250000 0.466296 0.410192 Sb\n0.500000 0.750000 0.191038 Sb\n0.500000 0.250000 0.808962 Sb\n0.750000 0.533704 0.589808 Sb\n0.750000 0.563323 0.921844 Sb\n0.750000 0.033704 0.410192 Sb\n0.750000 0.063323 0.078156 Sb\n0.000000 0.250000 0.808962 Sb\n0.250000 0.936677 0.921844 Sb\n0.250000 0.966296 0.589808 Sb\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"V",
"Sb"
],
"chemical_system": "Nd-Sb-V",
"density": 7.285892024198138,
"density_atomic": 0.03914319785949071,
"volume": 510.9444576243474,
"volume_molar": 15.38489722177838,
"formula_full": "Nd4 V4 Sb12",
"formula_reduced": "NdVSb3",
"formula_anonymous": "ABC3",
"energy": -113.09170583,
"energy_per_atom": -5.6545852915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.78770583,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1081813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.557000Z",
"spacegroup": 57
},
{
"id": "mp-1211402",
"created_at": "2022-09-04T14:48:11.603173Z",
"structure_string": "La12 Si4 I12\n1.0\n-6.351855 6.351855 6.351855\n6.351855 -6.351855 6.351855\n6.351855 6.351855 -6.351855\nLa Si I\n12 4 12\ndirect\n0.468826 0.484413 0.234413 La\n0.750000 0.234413 0.265587 La\n0.750000 0.015587 0.484413 La\n0.234413 0.468826 0.484413 La\n0.265587 0.750000 0.234413 La\n0.031174 0.265587 0.015587 La\n0.015587 0.031174 0.265587 La\n0.484413 0.750000 0.015587 La\n0.484413 0.234413 0.468826 La\n0.015587 0.484413 0.750000 La\n0.265587 0.015587 0.031174 La\n0.234413 0.265587 0.750000 La\n0.250000 0.250000 0.250000 Si\n0.500000 0.000000 0.250000 Si\n0.000000 0.250000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.250000 0.759076 0.740924 I\n0.518152 0.509076 0.759076 I\n0.981848 0.740924 0.990924 I\n0.740924 0.250000 0.759076 I\n0.990924 0.981848 0.740924 I\n0.250000 0.990924 0.509076 I\n0.759076 0.518152 0.509076 I\n0.509076 0.250000 0.990924 I\n0.759076 0.740924 0.250000 I\n0.740924 0.990924 0.981848 I\n0.990924 0.509076 0.250000 I\n0.509076 0.759076 0.518152 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Si",
"I"
],
"chemical_system": "I-La-Si",
"density": 5.348998897951202,
"density_atomic": 0.027314692366672565,
"volume": 1025.089341081637,
"volume_molar": 22.047258227033105,
"formula_full": "La12 Si4 I12",
"formula_reduced": "La3SiI3",
"formula_anonymous": "AB3C3",
"energy": -138.89123622,
"energy_per_atom": -4.960401293571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.62723622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9457502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.658000Z",
"spacegroup": 214
}
]
}