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_per_atom&page=65",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=63",
"results": [
{
"id": "mp-1102879",
"created_at": "2022-09-04T14:41:52.735598Z",
"structure_string": "Er4 Si4 Pt4\n1.0\n4.290543 0.000000 0.000000\n0.000000 6.936079 0.000000\n0.000000 0.000000 7.448321\nEr Si Pt\n4 4 4\ndirect\n0.250000 0.998213 0.796499 Er\n0.250000 0.498213 0.703501 Er\n0.750000 0.001787 0.203501 Er\n0.750000 0.501787 0.296499 Er\n0.250000 0.808923 0.411406 Si\n0.250000 0.308923 0.088594 Si\n0.750000 0.191077 0.588594 Si\n0.750000 0.691077 0.911406 Si\n0.250000 0.198409 0.415635 Pt\n0.250000 0.698409 0.084365 Pt\n0.750000 0.801591 0.584365 Pt\n0.750000 0.301591 0.915635 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Er",
"Si",
"Pt"
],
"chemical_system": "Er-Pt-Si",
"density": 11.699462939304746,
"density_atomic": 0.054137297349894704,
"volume": 221.65864547029037,
"volume_molar": 11.123829697441876,
"formula_full": "Er4 Si4 Pt4",
"formula_reduced": "ErSiPt",
"formula_anonymous": "ABC",
"energy": -78.71189704,
"energy_per_atom": -6.559324753333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.71189704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005426,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.443000Z",
"spacegroup": 62
},
{
"id": "mp-15362",
"created_at": "2022-09-04T14:41:52.759164Z",
"structure_string": "Li12 Nd8 B12 O36\n1.0\n14.229147 0.000000 0.000000\n0.000000 5.844818 0.000000\n0.000000 3.693270 8.657925\nLi Nd B O\n12 8 12 36\ndirect\n0.665091 0.425986 0.503119 Li\n0.887686 0.950519 0.208529 Li\n0.387686 0.049481 0.291471 Li\n0.112314 0.049481 0.791471 Li\n0.612314 0.950519 0.708529 Li\n0.834909 0.425986 0.003119 Li\n0.334909 0.574014 0.496881 Li\n0.165091 0.574014 0.996881 Li\n0.715004 0.581133 0.710256 Li\n0.215004 0.418867 0.789744 Li\n0.284996 0.418867 0.289744 Li\n0.784996 0.581133 0.210256 Li\n0.503206 0.653230 0.158588 Nd\n0.003206 0.346770 0.341412 Nd\n0.496794 0.346770 0.841412 Nd\n0.996794 0.653230 0.658588 Nd\n0.663722 0.058985 0.307641 Nd\n0.163722 0.941015 0.192359 Nd\n0.336278 0.941015 0.692359 Nd\n0.836278 0.058985 0.807641 Nd\n0.015478 0.263037 0.986476 B\n0.823125 0.113843 0.482006 B\n0.323125 0.886157 0.017994 B\n0.176875 0.886157 0.517994 B\n0.676875 0.113843 0.982006 B\n0.515478 0.736963 0.513524 B\n0.484522 0.263037 0.486476 B\n0.984522 0.736963 0.013524 B\n0.836796 0.615470 0.471809 B\n0.336796 0.384530 0.028191 B\n0.163204 0.384530 0.528191 B\n0.663204 0.615470 0.971809 B\n0.896457 0.692968 0.080035 O\n0.492656 0.158097 0.646320 O\n0.007344 0.158097 0.146320 O\n0.507344 0.841903 0.353680 O\n0.603543 0.692968 0.580035 O\n0.992656 0.841903 0.853680 O\n0.103543 0.307032 0.919965 O\n0.396457 0.307032 0.419965 O\n0.831807 0.503856 0.631705 O\n0.331807 0.496144 0.868295 O\n0.168193 0.496144 0.368295 O\n0.668193 0.503856 0.131705 O\n0.925969 0.661944 0.406768 O\n0.425969 0.338056 0.093232 O\n0.074031 0.338056 0.593232 O\n0.574031 0.661944 0.906768 O\n0.757954 0.684643 0.378738 O\n0.257954 0.315357 0.121262 O\n0.242046 0.315357 0.621262 O\n0.742046 0.684643 0.878738 O\n0.905170 0.042178 0.569240 O\n0.405170 0.957822 0.930760 O\n0.094830 0.957822 0.430760 O\n0.594830 0.042178 0.069240 O\n0.737464 0.095040 0.554202 O\n0.237464 0.904960 0.945798 O\n0.262536 0.904960 0.445798 O\n0.564182 0.322198 0.393478 O\n0.830872 0.212884 0.321904 O\n0.330872 0.787116 0.178096 O\n0.169128 0.787116 0.678096 O\n0.669128 0.212884 0.821904 O\n0.935818 0.322198 0.893478 O\n0.435818 0.677802 0.606522 O\n0.064182 0.677802 0.106522 O\n0.762536 0.095040 0.054202 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Li",
"Nd",
"B",
"O"
],
"chemical_system": "B-Li-Nd-O",
"density": 4.480685392752542,
"density_atomic": 0.09443766379373866,
"volume": 720.0516962016217,
"volume_molar": 6.376842160298416,
"formula_full": "Li12 Nd8 B12 O36",
"formula_reduced": "Li3Nd2(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -529.79884818,
"energy_per_atom": -7.791159532058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -505.06684818,
"band_gap": 4.4838000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009382,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.133000Z",
"spacegroup": 14
},
{
"id": "mp-1201540",
"created_at": "2022-09-04T14:41:52.766688Z",
"structure_string": "Lu8 B24 Ru4\n1.0\n3.597429 0.000000 0.000000\n0.000000 9.022418 0.000000\n0.000000 0.000000 11.385290\nLu B Ru\n8 24 4\ndirect\n0.000000 0.320932 0.414150 Lu\n0.000000 0.679068 0.585850 Lu\n0.000000 0.820932 0.085850 Lu\n0.000000 0.179068 0.914150 Lu\n0.000000 0.944376 0.373088 Lu\n0.000000 0.055624 0.626912 Lu\n0.000000 0.444376 0.126912 Lu\n0.000000 0.555624 0.873088 Lu\n0.500000 0.553817 0.433727 B\n0.500000 0.446183 0.566273 B\n0.500000 0.053817 0.066273 B\n0.500000 0.946183 0.933727 B\n0.500000 0.749322 0.420803 B\n0.500000 0.250678 0.579197 B\n0.500000 0.249322 0.079197 B\n0.500000 0.750678 0.920803 B\n0.500000 0.792305 0.266195 B\n0.500000 0.207695 0.733805 B\n0.500000 0.292305 0.233805 B\n0.500000 0.707695 0.766195 B\n0.500000 0.631700 0.184559 B\n0.500000 0.368300 0.815441 B\n0.500000 0.131700 0.315441 B\n0.500000 0.868300 0.684559 B\n0.500000 0.982483 0.212935 B\n0.500000 0.017517 0.787065 B\n0.500000 0.482483 0.287065 B\n0.500000 0.517517 0.712935 B\n0.500000 0.608192 0.029881 B\n0.500000 0.391808 0.970119 B\n0.500000 0.108192 0.470119 B\n0.500000 0.891808 0.529881 B\n0.000000 0.637842 0.320849 Ru\n0.000000 0.362158 0.679151 Ru\n0.000000 0.137842 0.179151 Ru\n0.000000 0.862158 0.820849 Ru\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Lu",
"B",
"Ru"
],
"chemical_system": "B-Lu-Ru",
"density": 9.272355822995152,
"density_atomic": 0.0974189015952884,
"volume": 369.53814311678826,
"volume_molar": 6.1816964278842335,
"formula_full": "Lu8 B24 Ru4",
"formula_reduced": "Lu2B6Ru",
"formula_anonymous": "AB2C6",
"energy": -260.19991794,
"energy_per_atom": -7.227775498333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.19991794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021947,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.647000Z",
"spacegroup": 55
},
{
"id": "mp-1246430",
"created_at": "2022-09-04T14:41:52.699348Z",
"structure_string": "Zn6 Mo2 N8\n1.0\n6.571293 0.000000 0.000000\n0.000000 5.687912 0.000000\n0.000000 0.000000 5.367537\nZn Mo N\n6 2 8\ndirect\n0.251486 0.832145 0.730979 Zn\n0.248514 0.167855 0.230979 Zn\n0.748514 0.832145 0.730979 Zn\n0.751486 0.167855 0.230979 Zn\n0.000000 0.334083 0.729712 Zn\n0.500000 0.665917 0.229712 Zn\n0.000000 0.670291 0.229308 Mo\n0.500000 0.329709 0.729308 Mo\n0.763362 0.826510 0.113601 N\n0.736638 0.173490 0.613601 N\n0.236638 0.826510 0.113601 N\n0.263362 0.173490 0.613601 N\n0.000000 0.357726 0.113052 N\n0.500000 0.642274 0.613052 N\n0.000000 0.671486 0.578027 N\n0.500000 0.328514 0.078027 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Mo",
"N"
],
"chemical_system": "Mo-N-Zn",
"density": 5.7639655902949,
"density_atomic": 0.07975193615175893,
"volume": 200.62208859172782,
"volume_molar": 7.551090356653595,
"formula_full": "Zn6 Mo2 N8",
"formula_reduced": "Zn3MoN4",
"formula_anonymous": "AB3C4",
"energy": -101.74950216,
"energy_per_atom": -6.359343885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.86150216,
"band_gap": 2.1347,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.341000Z",
"spacegroup": 31
},
{
"id": "mp-752575",
"created_at": "2022-09-04T14:41:52.706378Z",
"structure_string": "Ba4 Sr4 I16\n1.0\n8.239862 0.000000 0.000000\n0.000000 8.806570 0.000000\n0.000000 5.618015 17.142002\nBa Sr I\n4 4 16\ndirect\n0.050659 0.719363 0.845366 Ba\n0.449341 0.719363 0.345366 Ba\n0.550659 0.280637 0.654634 Ba\n0.949341 0.280637 0.154634 Ba\n0.342648 0.802654 0.602533 Sr\n0.157352 0.802654 0.102533 Sr\n0.842648 0.197346 0.897467 Sr\n0.657352 0.197346 0.397467 Sr\n0.184570 0.042644 0.682643 I\n0.315430 0.042644 0.182643 I\n0.697731 0.970386 0.580307 I\n0.802269 0.970386 0.080307 I\n0.348884 0.518820 0.768214 I\n0.259656 0.524732 0.526339 I\n0.151116 0.518820 0.268214 I\n0.759656 0.475268 0.973661 I\n0.240344 0.524732 0.026339 I\n0.848884 0.481180 0.731786 I\n0.740344 0.475268 0.473661 I\n0.651116 0.481180 0.231786 I\n0.197731 0.029614 0.919693 I\n0.302269 0.029614 0.419693 I\n0.684570 0.957356 0.817357 I\n0.815430 0.957356 0.317357 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 3.9117123560221048,
"density_atomic": 0.019294030935856854,
"volume": 1243.9080293686775,
"volume_molar": 31.212455188968292,
"formula_full": "Ba4 Sr4 I16",
"formula_reduced": "BaSrI4",
"formula_anonymous": "ABC4",
"energy": -85.20994883,
"energy_per_atom": -3.5504145345833336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.14594883,
"band_gap": 3.3499000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0293723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.852000Z",
"spacegroup": 14
},
{
"id": "mp-1173642",
"created_at": "2022-09-04T14:41:52.713384Z",
"structure_string": "Na6 Mn6 Fe6 P12 O48\n1.0\n9.994544 0.000000 0.000000\n1.480406 9.975125 0.000000\n3.485356 2.666727 11.987773\nNa Mn Fe P O\n6 6 6 12 48\ndirect\n0.826767 0.804229 0.587665 Na\n0.500000 0.500000 0.500000 Na\n0.173233 0.195771 0.412335 Na\n0.703024 0.730129 0.262334 Na\n0.000000 0.000000 0.000000 Na\n0.296976 0.269871 0.737666 Na\n0.142411 0.909239 0.674191 Mn\n0.661797 0.118187 0.542593 Mn\n0.338203 0.881813 0.457407 Mn\n0.857589 0.090761 0.325809 Mn\n0.224273 0.402459 0.156683 Mn\n0.775727 0.597541 0.843317 Mn\n0.187838 0.514834 0.401670 Fe\n0.812162 0.485166 0.598330 Fe\n0.704279 0.366686 0.062739 Fe\n0.625635 0.034570 0.884315 Fe\n0.374365 0.965430 0.115685 Fe\n0.295721 0.633314 0.937261 Fe\n0.643120 0.318935 0.719666 P\n0.136629 0.650256 0.599975 P\n0.545320 0.029384 0.330864 P\n0.454680 0.970616 0.669136 P\n0.863371 0.349744 0.400025 P\n0.162543 0.777723 0.140698 P\n0.356880 0.681065 0.280334 P\n0.506178 0.203162 0.111800 P\n0.110967 0.501552 0.831854 P\n0.889033 0.498448 0.168146 P\n0.493822 0.796838 0.888200 P\n0.837457 0.222277 0.859302 P\n0.673081 0.167257 0.703891 O\n0.167644 0.971891 0.524359 O\n0.932310 0.376980 0.485931 O\n0.145869 0.513585 0.693206 O\n0.393209 0.071370 0.389748 O\n0.196632 0.618390 0.834450 O\n0.496745 0.381224 0.724354 O\n0.439136 0.126982 0.625425 O\n0.175709 0.412577 0.304736 O\n0.307451 0.428355 0.474713 O\n0.287073 0.695381 0.544070 O\n0.646688 0.115483 0.350692 O\n0.353312 0.884517 0.649308 O\n0.712927 0.304619 0.455930 O\n0.316203 0.694640 0.161983 O\n0.692549 0.571645 0.525287 O\n0.824291 0.587423 0.695264 O\n0.560864 0.873018 0.374575 O\n0.503255 0.618776 0.275646 O\n0.657557 0.531860 0.984358 O\n0.803368 0.381610 0.165550 O\n0.606791 0.928630 0.610252 O\n0.854131 0.486415 0.306794 O\n0.503063 0.876332 0.978027 O\n0.067690 0.623020 0.514069 O\n0.558737 0.055969 0.199175 O\n0.955625 0.543523 0.874857 O\n0.885005 0.012700 0.220275 O\n0.832356 0.028109 0.475641 O\n0.049311 0.725950 0.239053 O\n0.838971 0.641955 0.122576 O\n0.646095 0.768607 0.821215 O\n0.814375 0.066665 0.885612 O\n0.326919 0.832743 0.296109 O\n0.835344 0.252583 0.973262 O\n0.046486 0.760979 0.662487 O\n0.953514 0.239021 0.337513 O\n0.164656 0.747417 0.026738 O\n0.185625 0.933335 0.114388 O\n0.353905 0.231393 0.178785 O\n0.161029 0.358045 0.877424 O\n0.950689 0.274050 0.760947 O\n0.114995 0.987300 0.779725 O\n0.044375 0.456477 0.125143 O\n0.441263 0.944031 0.800825 O\n0.496937 0.123668 0.021973 O\n0.342443 0.468140 0.015642 O\n0.683797 0.305360 0.838017 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Na",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-Na-O-P",
"density": 2.6986344016034205,
"density_atomic": 0.06526416128697382,
"volume": 1195.1429155279461,
"volume_molar": 9.227331879007798,
"formula_full": "Na6 Mn6 Fe6 P12 O48",
"formula_reduced": "NaMnFe(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -576.56058409,
"energy_per_atom": -7.391802360128206,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.04058409,
"band_gap": 0.1056,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9998624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.224000Z",
"spacegroup": 2
},
{
"id": "mp-1094298",
"created_at": "2022-09-04T14:41:52.714085Z",
"structure_string": "Sr1 Mg1\n1.0\n0.000000 3.499514 3.499514\n3.499514 0.000000 3.499514\n3.499514 3.499514 0.000000\nSr Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.1683181197218424,
"density_atomic": 0.02333333381091982,
"volume": 85.71428395988642,
"volume_molar": 25.809174157452308,
"formula_full": "Sr1 Mg1",
"formula_reduced": "SrMg",
"formula_anonymous": "AB",
"energy": -2.84480301,
"energy_per_atom": -1.422401505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.84480301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.456000Z",
"spacegroup": 225
},
{
"id": "mp-1247534",
"created_at": "2022-09-04T14:41:52.721232Z",
"structure_string": "Ca1 Ru2 N2\n1.0\n3.207816 -0.006972 -0.023549\n-1.609946 2.788508 0.000000\n-0.051955 -0.029996 7.102854\nCa Ru N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.645877 0.322939 0.162095 Ru\n0.354123 0.677061 0.837905 Ru\n0.680011 0.340005 0.733141 N\n0.319989 0.659995 0.266859 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Ru",
"N"
],
"chemical_system": "Ca-N-Ru",
"density": 7.072079307675309,
"density_atomic": 0.07880108875471527,
"volume": 63.45089996869888,
"volume_molar": 7.642205019203685,
"formula_full": "Ca1 Ru2 N2",
"formula_reduced": "Ca(RuN)2",
"formula_anonymous": "AB2C2",
"energy": -38.77425233,
"energy_per_atom": -7.754850466000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.05225233,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001498,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.957000Z",
"spacegroup": 12
},
{
"id": "mp-27389",
"created_at": "2022-09-04T14:41:52.726213Z",
"structure_string": "K4 Sb8 F28\n1.0\n7.644770 0.000000 0.000000\n0.000000 8.725057 0.000000\n0.000000 2.144047 10.786764\nK Sb F\n4 8 28\ndirect\n0.335893 0.326869 0.429341 K\n0.835893 0.173131 0.570659 K\n0.664107 0.673131 0.570659 K\n0.164107 0.826869 0.429341 K\n0.683740 0.990783 0.258756 Sb\n0.183740 0.509217 0.741244 Sb\n0.316260 0.009217 0.741244 Sb\n0.816260 0.490783 0.258756 Sb\n0.321731 0.653623 0.107760 Sb\n0.821731 0.846377 0.892240 Sb\n0.678269 0.346377 0.892240 Sb\n0.178269 0.153623 0.107760 Sb\n0.433800 0.055233 0.127207 F\n0.933800 0.444767 0.872793 F\n0.566200 0.944767 0.872793 F\n0.066200 0.555233 0.127207 F\n0.111262 0.930918 0.126430 F\n0.611262 0.569082 0.873570 F\n0.888738 0.069082 0.873570 F\n0.388738 0.430918 0.126430 F\n0.202811 0.131216 0.287389 F\n0.702811 0.368784 0.712611 F\n0.797189 0.868784 0.712611 F\n0.297189 0.631216 0.287389 F\n0.882365 0.688696 0.307724 F\n0.382365 0.811304 0.692276 F\n0.117635 0.311304 0.692276 F\n0.617635 0.188696 0.307724 F\n0.587057 0.682642 0.149441 F\n0.087057 0.817358 0.850559 F\n0.412943 0.317358 0.850559 F\n0.912943 0.182642 0.149441 F\n0.657818 0.464232 0.407819 F\n0.157818 0.035768 0.592181 F\n0.342182 0.535768 0.592181 F\n0.842182 0.964232 0.407819 F\n0.989494 0.380474 0.379872 F\n0.489494 0.119526 0.620128 F\n0.010506 0.619526 0.620128 F\n0.510506 0.880474 0.379872 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Sb",
"F"
],
"chemical_system": "F-K-Sb",
"density": 3.8367914771567095,
"density_atomic": 0.05559504903756881,
"volume": 719.4885280696429,
"volume_molar": 10.832152978101503,
"formula_full": "K4 Sb8 F28",
"formula_reduced": "KSb2F7",
"formula_anonymous": "AB2C7",
"energy": -203.38889982,
"energy_per_atom": -5.0847224955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.45289982,
"band_gap": 3.8831,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001074,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.950000Z",
"spacegroup": 14
},
{
"id": "mp-1048194",
"created_at": "2022-09-04T14:41:52.729826Z",
"structure_string": "Ba2 W3 O8\n1.0\n4.031640 0.000000 0.000000\n0.000000 4.031640 0.000000\n0.000000 0.000000 11.969376\nBa W O\n2 3 8\ndirect\n0.500000 0.500000 0.690230 Ba\n0.500000 0.500000 0.309770 Ba\n0.000000 0.000000 0.881691 W\n0.000000 0.000000 0.500000 W\n0.000000 0.000000 0.118309 W\n0.000000 0.500000 0.855203 O\n0.500000 0.000000 0.871438 O\n0.500000 0.000000 0.501130 O\n0.000000 0.000000 0.663209 O\n0.000000 0.500000 0.128562 O\n0.500000 0.000000 0.144797 O\n0.000000 0.000000 0.336791 O\n0.000000 0.500000 0.498870 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"W",
"O"
],
"chemical_system": "Ba-O-W",
"density": 8.144032355768976,
"density_atomic": 0.06682028929732702,
"volume": 194.55168687095212,
"volume_molar": 9.012443411017829,
"formula_full": "Ba2 W3 O8",
"formula_reduced": "Ba2W3O8",
"formula_anonymous": "A2B3C8",
"energy": -111.54719803000002,
"energy_per_atom": -8.580553694615386,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.73719803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.996991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.234000Z",
"spacegroup": 115
},
{
"id": "mp-1078164",
"created_at": "2022-09-04T14:41:52.730334Z",
"structure_string": "Ba3 Sc4\n1.0\n8.458304 -2.968721 0.000000\n8.458304 2.968721 0.000000\n7.416334 0.000000 5.035297\nBa Sc\n3 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.575315 0.575315 0.575315 Ba\n0.424685 0.424685 0.424685 Ba\n0.846187 0.846187 0.846187 Sc\n0.153813 0.153813 0.153813 Sc\n0.720184 0.720184 0.720184 Sc\n0.279816 0.279816 0.279816 Sc\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Ba",
"Sc"
],
"chemical_system": "Ba-Sc",
"density": 3.8861513176921623,
"density_atomic": 0.027681541934294618,
"volume": 252.87608676624012,
"volume_molar": 21.75507699063245,
"formula_full": "Ba3 Sc4",
"formula_reduced": "Ba3Sc4",
"formula_anonymous": "A3B4",
"energy": -28.20839597,
"energy_per_atom": -4.029770852857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.20839597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2154321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.494000Z",
"spacegroup": 166
},
{
"id": "mp-675489",
"created_at": "2022-09-04T14:41:52.734200Z",
"structure_string": "Ba6 Ge8 C4\n1.0\n-4.412322 4.519088 7.560792\n4.412322 -4.519088 7.560792\n4.412322 4.519088 -7.560792\nBa Ge C\n6 8 4\ndirect\n0.687638 0.230181 0.917819 Ba\n0.750000 0.750000 0.000000 Ba\n0.187638 0.269819 0.457457 Ba\n0.812362 0.730181 0.542543 Ba\n0.250000 0.250000 0.000000 Ba\n0.312362 0.769819 0.082181 Ba\n0.798973 0.300089 0.710967 Ge\n0.298973 0.588005 0.498883 Ge\n0.089122 0.800089 0.501117 Ge\n0.410878 0.911995 0.710967 Ge\n0.589122 0.088005 0.289033 Ge\n0.910878 0.199911 0.498883 Ge\n0.701027 0.411995 0.501117 Ge\n0.201027 0.699911 0.289033 Ge\n0.940365 0.037734 0.978100 C\n0.440365 0.462266 0.902631 C\n0.559635 0.537734 0.097369 C\n0.059635 0.962266 0.021900 C\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"C"
],
"chemical_system": "Ba-C-Ge",
"density": 4.001351771493585,
"density_atomic": 0.029848824059548543,
"volume": 603.0388320856432,
"volume_molar": 20.175470725365262,
"formula_full": "Ba6 Ge8 C4",
"formula_reduced": "Ba3(Ge2C)2",
"formula_anonymous": "A2B3C4",
"energy": -87.49260846,
"energy_per_atom": -4.86070047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.49260846,
"band_gap": 0.3882000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.117000Z",
"spacegroup": 72
}
]
}