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=12167",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=12165",
"results": [
{
"id": "mp-1212436",
"created_at": "2022-09-04T14:40:10.878847Z",
"structure_string": "Ho12 Sc8 Al12 O48\n1.0\n-6.219559 6.219559 6.219559\n6.219559 -6.219559 6.219559\n6.219559 6.219559 -6.219559\nHo Sc Al O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ho\n0.750000 0.625000 0.875000 Ho\n0.750000 0.125000 0.375000 Ho\n0.125000 0.250000 0.375000 Ho\n0.375000 0.750000 0.125000 Ho\n0.250000 0.875000 0.625000 Ho\n0.875000 0.750000 0.625000 Ho\n0.625000 0.250000 0.875000 Ho\n0.375000 0.125000 0.250000 Ho\n0.625000 0.875000 0.750000 Ho\n0.125000 0.375000 0.750000 Ho\n0.875000 0.625000 0.250000 Ho\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.250000 0.625000 0.375000 Al\n0.750000 0.375000 0.625000 Al\n0.750000 0.875000 0.125000 Al\n0.375000 0.250000 0.625000 Al\n0.625000 0.750000 0.375000 Al\n0.250000 0.125000 0.875000 Al\n0.125000 0.750000 0.875000 Al\n0.875000 0.250000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.125000 0.750000 Al\n0.125000 0.875000 0.250000 Al\n0.474271 0.373788 0.286443 O\n0.525729 0.626212 0.713557 O\n0.587345 0.187827 0.213557 O\n0.912655 0.126212 0.600483 O\n0.286443 0.474271 0.373788 O\n0.312173 0.912655 0.286443 O\n0.412655 0.812173 0.786443 O\n0.087345 0.873788 0.399517 O\n0.713557 0.525729 0.626212 O\n0.687827 0.087345 0.713557 O\n0.025729 0.312173 0.899517 O\n0.213557 0.587345 0.187827 O\n0.126212 0.025729 0.213557 O\n0.974271 0.687827 0.100483 O\n0.786443 0.412655 0.812173 O\n0.873788 0.974271 0.786443 O\n0.600483 0.912655 0.126212 O\n0.187827 0.474271 0.600483 O\n0.399517 0.087345 0.873788 O\n0.812173 0.525729 0.399517 O\n0.899517 0.025729 0.312173 O\n0.373788 0.587345 0.899517 O\n0.100483 0.974271 0.687827 O\n0.626212 0.412655 0.100483 O\n0.373788 0.286443 0.474271 O\n0.587345 0.899517 0.373788 O\n0.626212 0.713557 0.525729 O\n0.412655 0.100483 0.626212 O\n0.126212 0.600483 0.912655 O\n0.025729 0.213557 0.126212 O\n0.873788 0.399517 0.087345 O\n0.974271 0.786443 0.873788 O\n0.312173 0.899517 0.025729 O\n0.912655 0.286443 0.312173 O\n0.687827 0.100483 0.974271 O\n0.087345 0.713557 0.687827 O\n0.187827 0.213557 0.587345 O\n0.474271 0.600483 0.187827 O\n0.812173 0.786443 0.412655 O\n0.525729 0.399517 0.812173 O\n0.286443 0.312173 0.912655 O\n0.713557 0.687827 0.087345 O\n0.213557 0.126212 0.025729 O\n0.786443 0.873788 0.974271 O\n0.899517 0.373788 0.587345 O\n0.100483 0.626212 0.412655 O\n0.600483 0.187827 0.474271 O\n0.399517 0.812173 0.525729 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ho",
"Sc",
"Al",
"O"
],
"chemical_system": "Al-Ho-O-Sc",
"density": 5.919369505676339,
"density_atomic": 0.0831287441849539,
"volume": 962.362667502919,
"volume_molar": 7.244354307339569,
"formula_full": "Ho12 Sc8 Al12 O48",
"formula_reduced": "Ho3Sc2Al3O12",
"formula_anonymous": "A2B3C3D12",
"energy": -694.23505467,
"energy_per_atom": -8.677938183375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -661.25905467,
"band_gap": 4.763999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.426000Z",
"spacegroup": 230
},
{
"id": "mp-1186626",
"created_at": "2022-09-04T14:40:10.866568Z",
"structure_string": "Pm1 Pr1 Mg2\n1.0\n0.000000 3.883353 3.883353\n3.883353 0.000000 3.883353\n3.883353 3.883353 0.000000\nPm Pr Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Pr",
"Mg"
],
"chemical_system": "Mg-Pm-Pr",
"density": 4.742611267720877,
"density_atomic": 0.03415146870013839,
"volume": 117.12527022253046,
"volume_molar": 17.633621595827876,
"formula_full": "Pm1 Pr1 Mg2",
"formula_reduced": "PmPrMg2",
"formula_anonymous": "ABC2",
"energy": -13.14397268,
"energy_per_atom": -3.28599317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.14397268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0204337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.143000Z",
"spacegroup": 225
},
{
"id": "mp-1227477",
"created_at": "2022-09-04T14:40:10.867197Z",
"structure_string": "Ca4 La2 Ta2 O12\n1.0\n5.705672 0.000000 -0.009133\n0.000000 5.937429 0.000000\n-0.000216 0.000000 8.237483\nCa La Ta O\n4 2 2 12\ndirect\n0.512320 0.948790 0.245568 Ca\n0.012320 0.551210 0.745568 Ca\n0.999266 0.997090 0.499561 Ca\n0.499266 0.502910 0.999561 Ca\n0.487284 0.052240 0.754348 La\n0.987284 0.447760 0.254348 La\n0.499588 0.501066 0.501233 Ta\n0.999588 0.998934 0.001233 Ta\n0.828377 0.715958 0.067444 O\n0.328377 0.784042 0.567444 O\n0.171450 0.281358 0.932394 O\n0.671450 0.218642 0.432394 O\n0.387540 0.553235 0.270721 O\n0.887540 0.946765 0.770721 O\n0.613549 0.449304 0.729342 O\n0.113549 0.050696 0.229342 O\n0.788626 0.676994 0.447786 O\n0.288626 0.823006 0.947786 O\n0.212000 0.323024 0.551603 O\n0.712000 0.176976 0.051603 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"La",
"Ta",
"O"
],
"chemical_system": "Ca-La-O-Ta",
"density": 5.902908616158905,
"density_atomic": 0.07166881954939114,
"volume": 279.0613843753467,
"volume_molar": 8.402734686944012,
"formula_full": "Ca4 La2 Ta2 O12",
"formula_reduced": "Ca2LaTaO6",
"formula_anonymous": "ABC2D6",
"energy": -172.84496628,
"energy_per_atom": -8.642248314,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.60096628,
"band_gap": 4.0074000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.712000Z",
"spacegroup": 7
},
{
"id": "mp-863033",
"created_at": "2022-09-04T14:40:10.882265Z",
"structure_string": "Rb8 P4 Pb2 Se16\n1.0\n-4.764709 5.308439 9.696347\n4.764709 -5.308439 9.696347\n4.764709 5.308439 -9.696347\nRb P Pb Se\n8 4 2 16\ndirect\n0.413558 0.298079 0.884521 Rb\n0.586442 0.701921 0.115479 Rb\n0.913558 0.529037 0.615479 Rb\n0.086442 0.470963 0.384521 Rb\n0.485758 0.235758 0.250000 Rb\n0.014242 0.764242 0.250000 Rb\n0.514242 0.764242 0.750000 Rb\n0.985758 0.235758 0.750000 Rb\n0.874310 0.075983 0.201674 P\n0.125690 0.924017 0.798326 P\n0.374310 0.672636 0.298326 P\n0.625690 0.327364 0.701674 P\n0.250000 0.000000 0.250000 Pb\n0.750000 0.000000 0.750000 Pb\n0.237149 0.982313 0.745164 Se\n0.762851 0.017687 0.254836 Se\n0.737149 0.491986 0.754836 Se\n0.262851 0.508014 0.245164 Se\n0.245671 0.784447 0.880952 Se\n0.096505 0.215553 0.461224 Se\n0.403495 0.364719 0.619048 Se\n0.254329 0.635281 0.038776 Se\n0.754329 0.215553 0.119048 Se\n0.903495 0.784447 0.538776 Se\n0.596505 0.635281 0.380952 Se\n0.745671 0.364719 0.961224 Se\n0.395473 0.924890 0.529417 Se\n0.604527 0.075110 0.470583 Se\n0.895473 0.866056 0.970583 Se\n0.104527 0.133944 0.029417 Se\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Rb",
"P",
"Pb",
"Se"
],
"chemical_system": "P-Pb-Rb-Se",
"density": 4.207010464658761,
"density_atomic": 0.030580874571321328,
"volume": 981.0052989175767,
"volume_molar": 19.692506654625078,
"formula_full": "Rb8 P4 Pb2 Se16",
"formula_reduced": "Rb4P2PbSe8",
"formula_anonymous": "AB2C4D8",
"energy": -122.24151557,
"energy_per_atom": -4.074717185666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.68951557,
"band_gap": 1.6700000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.183000Z",
"spacegroup": 72
},
{
"id": "mp-1215378",
"created_at": "2022-09-04T14:40:10.888255Z",
"structure_string": "Zr4 Ni3 As8\n1.0\n3.839364 0.000000 0.000000\n0.000000 3.839364 0.000000\n0.000000 0.000000 17.740055\nZr Ni As\n4 3 8\ndirect\n0.500000 0.000000 0.126216 Zr\n0.500000 0.000000 0.632436 Zr\n0.000000 0.500000 0.873784 Zr\n0.000000 0.500000 0.367564 Zr\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.928061 As\n0.500000 0.000000 0.419775 As\n0.000000 0.500000 0.071939 As\n0.000000 0.500000 0.580225 As\n0.500000 0.500000 0.753182 As\n0.500000 0.500000 0.246818 As\n0.000000 0.000000 0.752703 As\n0.000000 0.000000 0.247297 As\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"As"
],
"chemical_system": "As-Ni-Zr",
"density": 7.241246720060075,
"density_atomic": 0.05736113291785235,
"volume": 261.5011112399349,
"volume_molar": 10.498643338555375,
"formula_full": "Zr4 Ni3 As8",
"formula_reduced": "Zr4Ni3As8",
"formula_anonymous": "A3B4C8",
"energy": -100.19342895,
"energy_per_atom": -6.67956193,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.19342895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0122535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.604000Z",
"spacegroup": 115
},
{
"id": "mp-555394",
"created_at": "2022-09-04T14:40:10.889310Z",
"structure_string": "Si16 O32\n1.0\n-8.837414 8.860732 8.911577\n8.837414 -8.860732 8.911577\n8.837414 8.860732 -8.911577\nSi O\n16 32\ndirect\n0.772631 0.305223 0.467407 Si\n0.547976 0.000709 0.707022 Si\n0.706313 0.999291 0.547267 Si\n0.547976 0.840954 0.547267 Si\n0.959234 0.499392 0.300224 Si\n0.706313 0.159046 0.707022 Si\n0.791082 0.304879 0.095960 Si\n0.959234 0.659010 0.459842 Si\n0.162184 0.694777 0.467407 Si\n0.714277 0.196686 0.910963 Si\n0.791082 0.695121 0.486203 Si\n0.800832 0.340990 0.300224 Si\n0.714277 0.803314 0.517590 Si\n0.345354 0.804412 0.540942 Si\n0.736529 0.195588 0.540942 Si\n0.800832 0.500608 0.459842 Si\n0.608257 0.771561 0.531120 O\n0.897875 0.423846 0.170338 O\n0.418831 0.772357 0.493898 O\n0.807389 0.788338 0.595727 O\n0.721541 0.075067 0.493898 O\n0.759559 0.922864 0.531120 O\n0.897875 0.727537 0.474029 O\n0.746492 0.272463 0.170338 O\n0.593234 0.917822 0.675411 O\n0.608257 0.077136 0.836696 O\n0.757589 0.082178 0.675411 O\n0.697810 0.709978 0.407788 O\n0.807389 0.211662 0.019051 O\n0.661516 0.213223 0.448292 O\n0.721541 0.227643 0.646474 O\n0.418831 0.924933 0.646474 O\n0.235069 0.786777 0.448292 O\n0.786885 0.272864 0.361412 O\n0.578883 0.917178 0.496061 O\n0.697810 0.290022 0.987832 O\n0.746492 0.576154 0.474029 O\n0.914306 0.582448 0.331858 O\n0.088548 0.574528 0.361412 O\n0.088548 0.727136 0.514021 O\n0.786885 0.425472 0.514021 O\n0.847813 0.287665 0.560148 O\n0.928159 0.582990 0.511149 O\n0.749409 0.417552 0.331858 O\n0.759559 0.228439 0.836696 O\n0.578883 0.082822 0.661705 O\n0.928159 0.417010 0.345169 O\n0.272483 0.712335 0.560148 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 0.5719008328503913,
"density_atomic": 0.017196175959659103,
"volume": 2791.3182624209176,
"volume_molar": 35.02023225470288,
"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -172.36618354,
"energy_per_atom": -3.5909621570833337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.38218354,
"band_gap": 4.0687,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.343000Z",
"spacegroup": 74
},
{
"id": "mp-643905",
"created_at": "2022-09-04T14:40:10.891442Z",
"structure_string": "Sr4 H16 N8\n1.0\n7.779980 0.000000 0.000000\n0.000000 6.693072 0.000000\n0.000000 2.249563 6.369939\nSr H N\n4 16 8\ndirect\n0.377588 0.998356 0.750603 Sr\n0.877588 0.501644 0.249397 Sr\n0.622412 0.001644 0.249397 Sr\n0.122412 0.498356 0.750603 Sr\n0.034331 0.879232 0.934303 H\n0.534331 0.620768 0.065697 H\n0.965669 0.120768 0.065697 H\n0.465669 0.379232 0.934303 H\n0.177651 0.757891 0.107834 H\n0.677651 0.742109 0.892166 H\n0.822349 0.242109 0.892166 H\n0.322349 0.257891 0.107834 H\n0.225691 0.327871 0.373813 H\n0.725691 0.172129 0.626187 H\n0.774309 0.672129 0.626187 H\n0.274309 0.827872 0.373813 H\n0.088404 0.140174 0.476103 H\n0.588404 0.359826 0.523897 H\n0.911596 0.859826 0.523897 H\n0.411596 0.640174 0.476103 H\n0.115196 0.749707 0.976067 N\n0.615196 0.750293 0.023933 N\n0.884804 0.250293 0.023933 N\n0.384804 0.249707 0.976067 N\n0.140022 0.273806 0.496753 N\n0.640022 0.226194 0.503247 N\n0.859978 0.726194 0.503247 N\n0.359978 0.773806 0.496753 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"H",
"N"
],
"chemical_system": "H-N-Sr",
"density": 2.396280003778366,
"density_atomic": 0.08441483587770679,
"volume": 331.695248931883,
"volume_molar": 7.133983851753711,
"formula_full": "Sr4 H16 N8",
"formula_reduced": "Sr(H2N)2",
"formula_anonymous": "AB2C4",
"energy": -146.65746697,
"energy_per_atom": -5.2377666775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.76946697,
"band_gap": 2.342,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.424000Z",
"spacegroup": 14
},
{
"id": "mp-1104953",
"created_at": "2022-09-04T14:40:10.893486Z",
"structure_string": "Sc1 Co6 Ge6\n1.0\n5.043739 0.000000 0.000000\n-2.521870 4.368006 0.000000\n0.000000 0.000000 7.790637\nSc Co Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.750374 Co\n0.500000 0.000000 0.750374 Co\n0.000000 0.500000 0.750374 Co\n0.500000 0.500000 0.249626 Co\n0.500000 0.000000 0.249626 Co\n0.000000 0.500000 0.249626 Co\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.500000 Ge\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.000000 0.000000 0.660156 Ge\n0.000000 0.000000 0.339844 Ge\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Sc",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Sc",
"density": 8.072573963044809,
"density_atomic": 0.07574161341125565,
"volume": 171.6361642498115,
"volume_molar": 7.95090108168342,
"formula_full": "Sc1 Co6 Ge6",
"formula_reduced": "Sc(CoGe)6",
"formula_anonymous": "AB6C6",
"energy": -81.38262313,
"energy_per_atom": -6.260201779230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.38262313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0320705,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.789000Z",
"spacegroup": 191
},
{
"id": "mp-1209521",
"created_at": "2022-09-04T14:40:10.898602Z",
"structure_string": "Rb8 Sm4 Cl20\n1.0\n8.355129 0.000000 0.000000\n0.000000 8.829244 0.000000\n0.000000 0.000000 13.664202\nRb Sm Cl\n8 4 20\ndirect\n0.534707 0.499576 0.826113 Rb\n0.465293 0.500424 0.173887 Rb\n0.034707 0.500424 0.673887 Rb\n0.465293 0.999576 0.173887 Rb\n0.965293 0.499576 0.326113 Rb\n0.534707 0.000424 0.826113 Rb\n0.965293 0.000424 0.326113 Rb\n0.034707 0.999576 0.673887 Rb\n0.570840 0.750000 0.501860 Sm\n0.429160 0.250000 0.498140 Sm\n0.070840 0.250000 0.998140 Sm\n0.929160 0.750000 0.001860 Sm\n0.835476 0.750000 0.808511 Cl\n0.164524 0.250000 0.191489 Cl\n0.335476 0.250000 0.691489 Cl\n0.664524 0.750000 0.308511 Cl\n0.368408 0.750000 0.661012 Cl\n0.631592 0.250000 0.338988 Cl\n0.868408 0.250000 0.838988 Cl\n0.131592 0.750000 0.161012 Cl\n0.901739 0.750000 0.513716 Cl\n0.098261 0.250000 0.486284 Cl\n0.401739 0.250000 0.986284 Cl\n0.598261 0.750000 0.013716 Cl\n0.650956 0.039253 0.578161 Cl\n0.349044 0.960747 0.421839 Cl\n0.150956 0.960747 0.921839 Cl\n0.349044 0.539253 0.421839 Cl\n0.849044 0.039253 0.078161 Cl\n0.650956 0.460747 0.578161 Cl\n0.849044 0.460747 0.078161 Cl\n0.150956 0.539253 0.921839 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Rb",
"Sm",
"Cl"
],
"chemical_system": "Cl-Rb-Sm",
"density": 3.285232351761297,
"density_atomic": 0.03174600104131668,
"volume": 1008.0009749370556,
"volume_molar": 18.96976174152557,
"formula_full": "Rb8 Sm4 Cl20",
"formula_reduced": "Rb2SmCl5",
"formula_anonymous": "AB2C5",
"energy": -145.31154796,
"energy_per_atom": -4.54098587375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.03154796,
"band_gap": 4.8542,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.378000Z",
"spacegroup": 62
},
{
"id": "mp-1214488",
"created_at": "2022-09-04T14:40:10.901540Z",
"structure_string": "Ba8 As6\n1.0\n-5.032809 5.032809 5.032809\n5.032809 -5.032809 5.032809\n5.032809 5.032809 -5.032809\nBa As\n8 6\ndirect\n0.363950 0.363950 0.363950 Ba\n0.136050 0.500000 0.000000 Ba\n0.000000 0.136050 0.500000 Ba\n0.863950 0.863950 0.863950 Ba\n0.500000 0.000000 0.136050 Ba\n0.636050 0.500000 0.000000 Ba\n0.500000 0.000000 0.636050 Ba\n0.000000 0.636050 0.500000 Ba\n0.125000 0.875000 0.250000 As\n0.375000 0.625000 0.750000 As\n0.875000 0.250000 0.125000 As\n0.625000 0.750000 0.375000 As\n0.250000 0.125000 0.875000 As\n0.750000 0.375000 0.625000 As\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ba",
"As"
],
"chemical_system": "As-Ba",
"density": 5.041613659619196,
"density_atomic": 0.027455964075188303,
"volume": 509.9074270952907,
"volume_molar": 21.93381643240913,
"formula_full": "Ba8 As6",
"formula_reduced": "Ba4As3",
"formula_anonymous": "A3B4",
"energy": -58.02434521000001,
"energy_per_atom": -4.144596086428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.02434521000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.7033801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.633000Z",
"spacegroup": 220
},
{
"id": "mp-5493",
"created_at": "2022-09-04T14:40:10.905231Z",
"structure_string": "Pr2 Si4 Ni2\n1.0\n2.084568 -8.233996 0.000000\n2.084568 8.233996 0.000000\n0.000000 0.000000 4.066121\nPr Si Ni\n2 4 2\ndirect\n0.106621 0.893379 0.250000 Pr\n0.893379 0.106621 0.750000 Pr\n0.749950 0.250050 0.250000 Si\n0.250050 0.749950 0.750000 Si\n0.540953 0.459047 0.750000 Si\n0.459047 0.540953 0.250000 Si\n0.681715 0.318285 0.750000 Ni\n0.318285 0.681715 0.250000 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Pr",
"Si",
"Ni"
],
"chemical_system": "Ni-Pr-Si",
"density": 6.085484564293334,
"density_atomic": 0.05731297794523894,
"volume": 139.58444120010293,
"volume_molar": 10.507464410162038,
"formula_full": "Pr2 Si4 Ni2",
"formula_reduced": "PrSi2Ni",
"formula_anonymous": "ABC2",
"energy": -49.01686169,
"energy_per_atom": -6.12710771125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.30086169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.521000Z",
"spacegroup": 63
},
{
"id": "mp-1223230",
"created_at": "2022-09-04T14:40:10.908413Z",
"structure_string": "La2 Al1 Zn1\n1.0\n3.770149 0.000000 0.000000\n0.000000 3.770149 0.000000\n0.000000 0.000000 7.620962\nLa Al Zn\n2 1 1\ndirect\n0.000000 0.000000 0.748545 La\n0.000000 0.000000 0.251455 La\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Al",
"Zn"
],
"chemical_system": "Al-La-Zn",
"density": 5.674928861421586,
"density_atomic": 0.036926076629967886,
"volume": 108.3245328249615,
"volume_molar": 16.308639610828962,
"formula_full": "La2 Al1 Zn1",
"formula_reduced": "La2AlZn",
"formula_anonymous": "ABC2",
"energy": -16.23719428,
"energy_per_atom": -4.05929857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.23719428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0162194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.363000Z",
"spacegroup": 123
}
]
}