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=energy_above_hull&page=10401",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10399",
"results": [
{
"id": "mp-557362",
"created_at": "2022-09-04T14:46:21.968458Z",
"structure_string": "Al24 P24 O96\n1.0\n8.615347 0.000000 0.000000\n0.000000 14.086668 0.000000\n0.000000 0.000000 24.278019\nAl P O\n24 24 96\ndirect\n0.425992 0.212246 0.334052 Al\n0.925527 0.389422 0.056755 Al\n0.927623 0.217217 0.665260 Al\n0.427380 0.893044 0.229673 Al\n0.424724 0.405421 0.936751 Al\n0.927380 0.393044 0.270327 Al\n0.925992 0.712246 0.165948 Al\n0.925257 0.105454 0.230668 Al\n0.424724 0.594579 0.063249 Al\n0.927623 0.782783 0.334740 Al\n0.427623 0.717217 0.834740 Al\n0.425992 0.787754 0.665948 Al\n0.924724 0.094579 0.436751 Al\n0.927380 0.606956 0.729673 Al\n0.427380 0.106956 0.770327 Al\n0.924724 0.905421 0.563249 Al\n0.425257 0.605454 0.269332 Al\n0.427623 0.282783 0.165260 Al\n0.925992 0.287754 0.834052 Al\n0.425257 0.394546 0.730668 Al\n0.925527 0.610578 0.943245 Al\n0.425527 0.889422 0.443245 Al\n0.425527 0.110578 0.556755 Al\n0.925257 0.894546 0.769332 Al\n0.049210 0.105308 0.771444 P\n0.549210 0.605308 0.728556 P\n0.050494 0.213608 0.336728 P\n0.050494 0.786392 0.663272 P\n0.549670 0.103439 0.228442 P\n0.054614 0.596878 0.064012 P\n0.554614 0.903122 0.564012 P\n0.549407 0.782739 0.335941 P\n0.054011 0.888614 0.441816 P\n0.049670 0.603439 0.271558 P\n0.554614 0.096878 0.435988 P\n0.049407 0.717261 0.835941 P\n0.049210 0.894692 0.228556 P\n0.049407 0.282739 0.164059 P\n0.554011 0.611386 0.941816 P\n0.550494 0.286392 0.836728 P\n0.549210 0.394692 0.271444 P\n0.054614 0.403122 0.935988 P\n0.549670 0.896561 0.771558 P\n0.550494 0.713608 0.163272 P\n0.054011 0.111386 0.558184 P\n0.554011 0.388614 0.058184 P\n0.049670 0.396561 0.728442 P\n0.549407 0.217261 0.664059 P\n0.524259 0.132603 0.494918 O\n0.486560 0.492254 0.288570 O\n0.480272 0.314423 0.892431 O\n0.476861 0.686460 0.320905 O\n0.224518 0.391453 0.740071 O\n0.960896 0.127800 0.505041 O\n0.727008 0.626913 0.953673 O\n0.478522 0.633349 0.784504 O\n0.024259 0.367397 0.994918 O\n0.978522 0.133349 0.715496 O\n0.499419 0.316690 0.101272 O\n0.986560 0.007746 0.788570 O\n0.008043 0.671984 0.318552 O\n0.504665 0.677503 0.683868 O\n0.512810 0.823824 0.604570 O\n0.226370 0.273418 0.163722 O\n0.993047 0.310588 0.106475 O\n0.993047 0.689412 0.893525 O\n0.524259 0.867397 0.505082 O\n0.000801 0.359592 0.205776 O\n0.726097 0.399175 0.266167 O\n0.976861 0.186460 0.179095 O\n0.504665 0.322497 0.316132 O\n0.724518 0.891453 0.759929 O\n0.008043 0.328016 0.681448 O\n0.224518 0.608547 0.259929 O\n0.508043 0.828016 0.818552 O\n0.976861 0.813540 0.820905 O\n0.012810 0.676176 0.104570 O\n0.013304 0.862817 0.706785 O\n0.727008 0.373087 0.046327 O\n0.724518 0.108547 0.240071 O\n0.028221 0.990674 0.420355 O\n0.726561 0.276946 0.842964 O\n0.226097 0.100825 0.766167 O\n0.004665 0.177503 0.816132 O\n0.999419 0.816690 0.398728 O\n0.960250 0.370448 0.781305 O\n0.460250 0.870448 0.718695 O\n0.726766 0.070623 0.429676 O\n0.726097 0.600825 0.733833 O\n0.493047 0.189412 0.606475 O\n0.226561 0.223054 0.342964 O\n0.960250 0.629552 0.218695 O\n0.455589 0.991757 0.576636 O\n0.493047 0.810588 0.393525 O\n0.478522 0.366651 0.215496 O\n0.981127 0.690233 0.679899 O\n0.999419 0.183310 0.601272 O\n0.012810 0.323824 0.895430 O\n0.004665 0.822497 0.183868 O\n0.955589 0.508243 0.076636 O\n0.500801 0.859592 0.294224 O\n0.226097 0.899175 0.233833 O\n0.460250 0.129552 0.281305 O\n0.726370 0.226582 0.663722 O\n0.005021 0.497360 0.710734 O\n0.528221 0.509326 0.920355 O\n0.512810 0.176176 0.395430 O\n0.505021 0.997360 0.789266 O\n0.455589 0.008243 0.423364 O\n0.500801 0.140408 0.705776 O\n0.226370 0.726582 0.836278 O\n0.499419 0.683310 0.898728 O\n0.528221 0.490674 0.079645 O\n0.981127 0.309767 0.320101 O\n0.005021 0.502640 0.289266 O\n0.480272 0.685577 0.107569 O\n0.226766 0.570623 0.070324 O\n0.486560 0.507746 0.711430 O\n0.978522 0.866651 0.284504 O\n0.986560 0.992254 0.211430 O\n0.513304 0.362817 0.793215 O\n0.481127 0.809767 0.179899 O\n0.980272 0.814423 0.607569 O\n0.505021 0.002640 0.210734 O\n0.460896 0.372200 0.005041 O\n0.024259 0.632603 0.005082 O\n0.227008 0.873087 0.453673 O\n0.726370 0.773418 0.336278 O\n0.513304 0.637183 0.206785 O\n0.460896 0.627800 0.994959 O\n0.481127 0.190233 0.820101 O\n0.226766 0.429377 0.929676 O\n0.000801 0.640408 0.794224 O\n0.028221 0.009326 0.579645 O\n0.226561 0.776946 0.657036 O\n0.476861 0.313540 0.679095 O\n0.960896 0.872200 0.494959 O\n0.013304 0.137183 0.293215 O\n0.508043 0.171984 0.181448 O\n0.980272 0.185577 0.392431 O\n0.955589 0.491757 0.923364 O\n0.726766 0.929377 0.570324 O\n0.726561 0.723054 0.157036 O\n0.227008 0.126913 0.546327 O\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.649522231722895,
"density_atomic": 0.04887290923337399,
"volume": 2946.417601464704,
"volume_molar": 12.32204273177919,
"formula_full": "Al24 P24 O96",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1142.77835138,
"energy_per_atom": -7.935960773472222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.82635138,
"band_gap": 5.5478000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015216,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.415000Z",
"spacegroup": 34
},
{
"id": "mp-10767",
"created_at": "2022-09-04T14:46:21.979532Z",
"structure_string": "Cs1 K2 Yb1 P2 O8\n1.0\n2.912894 -5.045280 0.000000\n2.912894 5.045280 0.000000\n0.000000 0.000000 7.813613\nCs K Yb P O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Cs\n0.666667 0.333333 0.790480 K\n0.333333 0.666667 0.209520 K\n0.000000 0.000000 0.000000 Yb\n0.333333 0.666667 0.764741 P\n0.666667 0.333333 0.235259 P\n0.666667 0.333333 0.433442 O\n0.333333 0.666667 0.566558 O\n0.811981 0.188019 0.168324 O\n0.811981 0.623962 0.168324 O\n0.376038 0.188019 0.168324 O\n0.623962 0.811981 0.831676 O\n0.188019 0.811981 0.831676 O\n0.188019 0.376038 0.831676 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Cs",
"K",
"Yb",
"P",
"O"
],
"chemical_system": "Cs-K-O-P-Yb",
"density": 4.150814069117195,
"density_atomic": 0.0609587690026578,
"volume": 229.66343036536057,
"volume_molar": 9.879039322033282,
"formula_full": "Cs1 K2 Yb1 P2 O8",
"formula_reduced": "CsK2Yb(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -94.19966159,
"energy_per_atom": -6.7285472564285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.70366159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0059055,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.878000Z",
"spacegroup": 164
},
{
"id": "mp-778669",
"created_at": "2022-09-04T14:46:21.935716Z",
"structure_string": "Li8 Cr4 P4 O24\n1.0\n4.688430 0.000000 0.000000\n0.000000 8.708301 0.000000\n0.000000 0.000000 10.270981\nLi Cr P O\n8 4 4 24\ndirect\n0.022753 0.319040 0.088206 Li\n0.537754 0.622433 0.134774 Li\n0.037754 0.122433 0.365226 Li\n0.522753 0.819040 0.411794 Li\n0.477247 0.319040 0.588206 Li\n0.962246 0.622433 0.634774 Li\n0.462246 0.122433 0.865226 Li\n0.977247 0.819040 0.911794 Li\n0.482421 0.999800 0.113807 Cr\n0.982421 0.499800 0.386193 Cr\n0.017579 0.999800 0.613807 Cr\n0.517579 0.499800 0.886193 Cr\n0.085142 0.805732 0.217222 P\n0.585142 0.305732 0.282778 P\n0.414858 0.805732 0.717222 P\n0.914858 0.305732 0.782778 P\n0.294549 0.469181 0.006845 O\n0.247517 0.125387 0.055401 O\n0.229518 0.811352 0.078807 O\n0.742176 0.443415 0.215371 O\n0.760564 0.815910 0.216759 O\n0.690599 0.153591 0.218314 O\n0.190599 0.653591 0.281686 O\n0.260564 0.315910 0.283241 O\n0.242176 0.943415 0.284629 O\n0.729518 0.311352 0.421193 O\n0.747517 0.625387 0.444599 O\n0.794549 0.969181 0.493155 O\n0.205451 0.469181 0.506845 O\n0.252483 0.125387 0.555401 O\n0.270482 0.811352 0.578807 O\n0.757824 0.443415 0.715371 O\n0.739436 0.815910 0.716759 O\n0.809401 0.153591 0.718314 O\n0.309401 0.653591 0.781686 O\n0.239436 0.315910 0.783241 O\n0.257824 0.943415 0.784629 O\n0.770482 0.311352 0.921193 O\n0.752483 0.625387 0.944599 O\n0.705451 0.969181 0.993155 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.054583658969094,
"density_atomic": 0.09538656233191609,
"volume": 419.3462792045301,
"volume_molar": 6.3134058013798535,
"formula_full": "Li8 Cr4 P4 O24",
"formula_reduced": "Li2CrPO6",
"formula_anonymous": "ABC2D6",
"energy": -287.28177364,
"energy_per_atom": -7.182044340999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.79777364,
"band_gap": 0.8508,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9764083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.207000Z",
"spacegroup": 33
},
{
"id": "mp-1246214",
"created_at": "2022-09-04T14:46:22.115188Z",
"structure_string": "Cu16 Si16 N32\n1.0\n5.084183 0.000000 0.000000\n0.000000 10.164233 0.000000\n0.000000 0.000000 12.857039\nCu Si N\n16 16 32\ndirect\n0.696269 0.969648 0.438204 Cu\n0.196269 0.530352 0.561796 Cu\n0.303731 0.469648 0.061796 Cu\n0.803731 0.030352 0.938204 Cu\n0.303731 0.030352 0.561796 Cu\n0.803731 0.469648 0.438204 Cu\n0.696269 0.530352 0.938204 Cu\n0.196269 0.969648 0.061796 Cu\n0.776846 0.278072 0.307737 Cu\n0.276846 0.221928 0.692263 Cu\n0.223154 0.778072 0.192263 Cu\n0.723154 0.721928 0.807737 Cu\n0.223154 0.721928 0.692263 Cu\n0.723154 0.778072 0.307737 Cu\n0.776846 0.221928 0.807737 Cu\n0.276846 0.278072 0.192263 Cu\n0.656223 0.034262 0.186210 Si\n0.156223 0.465738 0.813790 Si\n0.343777 0.534262 0.313790 Si\n0.843777 0.965738 0.686210 Si\n0.343777 0.965738 0.813790 Si\n0.843777 0.534262 0.186210 Si\n0.656223 0.465738 0.686210 Si\n0.156223 0.034262 0.313790 Si\n0.785882 0.287692 0.060981 Si\n0.285882 0.212308 0.939019 Si\n0.214118 0.787692 0.439019 Si\n0.714118 0.712308 0.560981 Si\n0.214118 0.712308 0.939019 Si\n0.714118 0.787692 0.060981 Si\n0.785882 0.212308 0.560981 Si\n0.285882 0.287692 0.439019 Si\n0.670090 0.485602 0.296380 N\n0.170090 0.014398 0.703620 N\n0.329910 0.985602 0.203620 N\n0.829910 0.514398 0.796380 N\n0.329910 0.514398 0.703620 N\n0.829910 0.985602 0.296380 N\n0.670090 0.014398 0.796380 N\n0.170090 0.485602 0.203620 N\n0.626858 0.272250 0.451483 N\n0.126858 0.227750 0.548517 N\n0.373142 0.772250 0.048517 N\n0.873142 0.727750 0.951483 N\n0.373142 0.727750 0.548517 N\n0.873142 0.772250 0.451483 N\n0.626858 0.227750 0.951483 N\n0.126858 0.272250 0.048517 N\n0.717027 0.454927 0.076896 N\n0.217027 0.045073 0.923104 N\n0.282973 0.954927 0.423104 N\n0.782973 0.545073 0.576896 N\n0.282973 0.545073 0.923104 N\n0.782973 0.954927 0.076896 N\n0.717027 0.045073 0.576896 N\n0.217027 0.454927 0.423104 N\n0.667276 0.205625 0.171470 N\n0.167276 0.294375 0.828530 N\n0.332724 0.705625 0.328530 N\n0.832724 0.794375 0.671470 N\n0.332724 0.794375 0.828530 N\n0.832724 0.705625 0.171470 N\n0.667276 0.294375 0.671470 N\n0.167276 0.205625 0.328530 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Cu",
"Si",
"N"
],
"chemical_system": "Cu-N-Si",
"density": 4.784389445985943,
"density_atomic": 0.0963259335060422,
"volume": 664.4108981927021,
"volume_molar": 6.251837424053877,
"formula_full": "Cu16 Si16 N32",
"formula_reduced": "CuSiN2",
"formula_anonymous": "ABC2",
"energy": -449.51534605,
"energy_per_atom": -7.02367728203125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.96334605,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2151023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.622000Z",
"spacegroup": 61
},
{
"id": "mp-1212894",
"created_at": "2022-09-04T14:46:22.226531Z",
"structure_string": "Dy4 Sb4 Rh4\n1.0\n4.612072 0.000000 0.000000\n0.000000 7.181159 0.000000\n0.000000 0.000000 7.766396\nDy Sb Rh\n4 4 4\ndirect\n0.250000 0.510415 0.200533 Dy\n0.750000 0.489585 0.799467 Dy\n0.750000 0.989585 0.700533 Dy\n0.250000 0.010415 0.299467 Dy\n0.250000 0.691029 0.592644 Sb\n0.750000 0.308971 0.407356 Sb\n0.750000 0.808971 0.092644 Sb\n0.250000 0.191029 0.907356 Sb\n0.250000 0.801256 0.922466 Rh\n0.750000 0.198744 0.077534 Rh\n0.750000 0.698744 0.422466 Rh\n0.250000 0.301256 0.577534 Rh\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Dy",
"Sb",
"Rh"
],
"chemical_system": "Dy-Rh-Sb",
"density": 9.997596098947627,
"density_atomic": 0.04665208882787521,
"volume": 257.22320911019636,
"volume_molar": 12.908619766670977,
"formula_full": "Dy4 Sb4 Rh4",
"formula_reduced": "DySbRh",
"formula_anonymous": "ABC",
"energy": -77.19193167,
"energy_per_atom": -6.4326609725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.42393167,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.893000Z",
"spacegroup": 62
},
{
"id": "mp-573563",
"created_at": "2022-09-04T14:46:22.230433Z",
"structure_string": "Sm1 Co2 P2\n1.0\n-1.938956 1.938956 4.797063\n1.938956 -1.938956 4.797063\n1.938956 1.938956 -4.797063\nSm Co P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.369374 0.369374 0.000000 P\n0.630626 0.630626 0.000000 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sm",
"Co",
"P"
],
"chemical_system": "Co-P-Sm",
"density": 7.600121483063976,
"density_atomic": 0.06931044434347411,
"volume": 72.13919990502518,
"volume_molar": 8.688648322836807,
"formula_full": "Sm1 Co2 P2",
"formula_reduced": "Sm(CoP)2",
"formula_anonymous": "AB2C2",
"energy": -34.77306769,
"energy_per_atom": -6.954613537999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.77306769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3811632,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.643000Z",
"spacegroup": 139
},
{
"id": "mp-1185659",
"created_at": "2022-09-04T14:46:22.231587Z",
"structure_string": "Mg16 Al12 Cu1\n1.0\n7.569219 -4.370090 3.090121\n-0.070370 8.537042 2.975208\n-7.428481 -4.207579 2.975208\nMg Al Cu\n16 12 1\ndirect\n0.317553 0.597612 0.000000 Mg\n0.582312 0.282769 0.000000 Mg\n0.996046 0.000000 0.000000 Mg\n0.002501 0.348357 0.000000 Mg\n0.683368 0.678717 0.278946 Mg\n0.582313 0.000000 0.282769 Mg\n0.004653 0.600229 0.321283 Mg\n0.002501 0.000000 0.348357 Mg\n0.404424 0.721053 0.399771 Mg\n0.719941 0.402389 0.402389 Mg\n0.317553 0.000000 0.597612 Mg\n0.004653 0.321283 0.600229 Mg\n0.654142 0.651643 0.651643 Mg\n0.683368 0.278946 0.678716 Mg\n0.299544 0.717231 0.717231 Mg\n0.404423 0.399771 0.721054 Mg\n0.815105 0.620972 0.000000 Al\n0.645137 0.811323 0.000000 Al\n0.366872 0.363061 0.181898 Al\n0.184973 0.818101 0.181163 Al\n0.833813 0.188678 0.188677 Al\n0.366872 0.181898 0.363061 Al\n0.194134 0.379030 0.379030 Al\n0.815106 0.000000 0.620971 Al\n0.003811 0.818837 0.636940 Al\n0.645137 0.000000 0.811323 Al\n0.003811 0.636941 0.818837 Al\n0.184973 0.181163 0.818101 Al\n0.280965 0.000000 0.000000 Cu\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Mg",
"density": 2.2239576139147763,
"density_atomic": 0.05003792255919207,
"volume": 579.560431704466,
"volume_molar": 12.03515344362297,
"formula_full": "Mg16 Al12 Cu1",
"formula_reduced": "Mg16Al12Cu",
"formula_anonymous": "AB12C16",
"energy": -75.12540482,
"energy_per_atom": -2.590531200689655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.12540482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0146482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.929000Z",
"spacegroup": 160
},
{
"id": "mp-1185163",
"created_at": "2022-09-04T14:46:22.239033Z",
"structure_string": "La2 Ta6\n1.0\n3.256586 -5.640573 0.000000\n3.256586 5.640573 0.000000\n0.000000 0.000000 5.086376\nLa Ta\n2 6\ndirect\n0.666667 0.333333 0.250000 La\n0.333333 0.666667 0.750000 La\n0.859639 0.140361 0.750000 Ta\n0.280721 0.140361 0.750000 Ta\n0.859639 0.719279 0.750000 Ta\n0.140361 0.859639 0.250000 Ta\n0.719279 0.859639 0.250000 Ta\n0.140361 0.280721 0.250000 Ta\n",
"nsites": 8,
"nelements": 2,
"elements": [
"La",
"Ta"
],
"chemical_system": "La-Ta",
"density": 12.116562867847747,
"density_atomic": 0.042812023410069115,
"volume": 186.86339403706975,
"volume_molar": 14.066470772282234,
"formula_full": "La2 Ta6",
"formula_reduced": "LaTa3",
"formula_anonymous": "AB3",
"energy": -76.75466158,
"energy_per_atom": -9.5943326975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.75466158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0137273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.049000Z",
"spacegroup": 194
},
{
"id": "mp-1522357",
"created_at": "2022-09-04T14:46:22.239931Z",
"structure_string": "Ba1 Sr1 Tb1 Hf1 O6\n1.0\n-0.000000 -4.319526 -4.319526\n4.319526 0.000000 -4.319526\n4.319526 -4.319526 -0.000000\nBa Sr Tb Hf O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Tb\n-0.000000 0.000000 0.000000 Hf\n0.759676 0.240324 0.240324 O\n0.240324 0.759676 0.759676 O\n0.759676 0.240324 0.759676 O\n0.240324 0.759676 0.240324 O\n0.759676 0.759676 0.240324 O\n0.240324 0.240324 0.759676 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Tb",
"Hf",
"O"
],
"chemical_system": "Ba-Hf-O-Sr-Tb",
"density": 6.782244412625457,
"density_atomic": 0.06203856261600337,
"volume": 161.1900659577889,
"volume_molar": 9.707092663114892,
"formula_full": "Ba1 Sr1 Tb1 Hf1 O6",
"formula_reduced": "BaSrTbHfO6",
"formula_anonymous": "ABCDE6",
"energy": -82.1477812,
"energy_per_atom": -8.21477812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.0257812,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.393000Z",
"spacegroup": 216
},
{
"id": "mp-3382",
"created_at": "2022-09-04T14:46:22.270956Z",
"structure_string": "Ca2 Si2 O6\n1.0\n5.092994 0.000000 0.000000\n0.000000 5.092994 0.000000\n0.000000 0.000000 3.624191\nCa Si O\n2 2 6\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.266977 0.766977 0.000000 O\n0.766977 0.733023 0.000000 O\n0.233023 0.266977 0.000000 O\n0.733023 0.233023 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 4.103785434537042,
"density_atomic": 0.10637573978411265,
"volume": 94.00639676203232,
"volume_molar": 5.661197536413669,
"formula_full": "Ca2 Si2 O6",
"formula_reduced": "CaSiO3",
"formula_anonymous": "ABC3",
"energy": -76.59278372,
"energy_per_atom": -7.659278372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.47078372,
"band_gap": 3.5146,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.997000Z",
"spacegroup": 127
},
{
"id": "mp-763342",
"created_at": "2022-09-04T14:46:22.344697Z",
"structure_string": "Fe6 O6 F6\n1.0\n3.121660 0.000000 0.000000\n0.000000 4.743142 0.000000\n0.000000 0.037436 14.195043\nFe O F\n6 6 6\ndirect\n0.000000 0.971028 0.995409 Fe\n0.000000 0.974657 0.327113 Fe\n0.000000 0.967984 0.659317 Fe\n0.500000 0.481157 0.187920 Fe\n0.500000 0.545800 0.493244 Fe\n0.500000 0.545735 0.827614 Fe\n0.500000 0.804279 0.267696 O\n0.500000 0.810734 0.600381 O\n0.500000 0.800847 0.938385 O\n0.000000 0.703745 0.768222 O\n0.000000 0.701430 0.433366 O\n0.000000 0.293053 0.234076 O\n0.000000 0.692154 0.102659 F\n0.000000 0.309993 0.566118 F\n0.000000 0.303455 0.899291 F\n0.500000 0.193673 0.063552 F\n0.500000 0.198402 0.402778 F\n0.500000 0.201873 0.732858 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.30628169995164,
"density_atomic": 0.08564146078095518,
"volume": 210.1785728064416,
"volume_molar": 7.03180527875722,
"formula_full": "Fe6 O6 F6",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -128.69542913,
"energy_per_atom": -7.149746062777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.26542913,
"band_gap": 0.5985,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0056934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.574000Z",
"spacegroup": 6
},
{
"id": "mp-729544",
"created_at": "2022-09-04T14:46:21.984011Z",
"structure_string": "Ca4 Al2 H22 C1 O20\n1.0\n5.832730 0.000000 0.000000\n-1.272348 -8.482762 0.000000\n0.045991 4.287901 -8.996997\nCa Al H C O\n4 2 22 1 20\ndirect\n0.521733 0.689451 0.193295 Ca\n0.483854 0.312904 0.804947 Ca\n0.018085 0.695673 0.687745 Ca\n0.980534 0.317317 0.304668 Ca\n0.001079 0.004003 0.998320 Al\n0.494295 0.003354 0.493224 Al\n0.181769 0.737086 0.007550 H\n0.835867 0.303115 0.972968 H\n0.319122 0.177932 0.038197 H\n0.692907 0.816818 0.965872 H\n0.344279 0.284295 0.481724 H\n0.663071 0.739113 0.500123 H\n0.807652 0.152825 0.547923 H\n0.169800 0.810371 0.466955 H\n0.990582 0.265504 0.742672 H\n0.019368 0.730570 0.259464 H\n0.506895 0.748174 0.748545 H\n0.482680 0.292470 0.227912 H\n0.690901 0.947261 0.261394 H\n0.434254 0.833219 0.309137 H\n0.293817 0.059470 0.730140 H\n0.560148 0.167713 0.689616 H\n0.060636 0.178980 0.189677 H\n0.863251 0.394654 0.077137 H\n0.491828 0.496673 0.001393 H\n0.227339 0.537082 0.962744 H\n0.979331 0.528162 0.479152 H\n0.242836 0.479011 0.523818 H\n0.883524 0.868687 0.800399 C\n0.149016 0.715790 0.075463 O\n0.846840 0.298664 0.914075 O\n0.304790 0.083489 0.024915 O\n0.695980 0.909059 0.980053 O\n0.343746 0.293417 0.415989 O\n0.640812 0.713929 0.570827 O\n0.797779 0.088552 0.517187 O\n0.187675 0.915442 0.473915 O\n0.074825 0.279126 0.795253 O\n0.928169 0.734757 0.200007 O\n0.425099 0.732751 0.696497 O\n0.571176 0.277979 0.292162 O\n0.583020 0.791352 0.310683 O\n0.402971 0.211962 0.685380 O\n0.903022 0.210571 0.186476 O\n0.343062 0.400860 0.049778 O\n0.129876 0.626516 0.440012 O\n0.756899 0.674500 0.914549 O\n0.079658 0.809760 0.801202 O\n0.816097 0.117699 0.685908 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Ca",
"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-Ca-H-O",
"density": 2.1204764742617765,
"density_atomic": 0.11007516597119713,
"volume": 445.15036218815794,
"volume_molar": 5.470934980534834,
"formula_full": "Ca4 Al2 H22 C1 O20",
"formula_reduced": "Ca4Al2H22CO20",
"formula_anonymous": "AB2C4D20E22",
"energy": -43.48643634,
"energy_per_atom": -0.8874782926530612,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.74643634,
"band_gap": 0.0041999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0010393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.682000Z",
"spacegroup": 1
}
]
}