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=band_gap&page=10210",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10208",
"results": [
{
"id": "mp-860893",
"created_at": "2022-09-04T14:44:41.519724Z",
"structure_string": "Li4 Fe4 Si6 O20\n1.0\n0.000000 8.519349 9.199835\n3.428033 0.000000 9.199835\n3.428033 8.519349 0.000000\nLi Fe Si O\n4 4 6 20\ndirect\n0.320538 0.080334 0.504437 Li\n0.169666 0.929462 0.155310 Li\n0.745563 0.155310 0.929462 Li\n0.094690 0.504437 0.080334 Li\n0.483935 0.972536 0.786946 Fe\n0.277464 0.766065 0.493417 Fe\n0.463054 0.493417 0.766065 Fe\n0.756583 0.786946 0.972536 Fe\n0.280557 0.012386 0.263183 Si\n0.237614 0.969443 0.806126 Si\n0.750081 0.249919 0.249919 Si\n0.986817 0.806126 0.969443 Si\n0.443874 0.263183 0.012386 Si\n0.000081 0.499919 0.499919 Si\n0.779885 0.684994 0.563250 O\n0.331686 0.053890 0.728367 O\n0.503133 0.870696 0.188884 O\n0.093506 0.266513 0.456701 O\n0.305031 0.010761 0.067130 O\n0.239239 0.944969 0.632922 O\n0.983487 0.156494 0.066721 O\n0.379304 0.746867 0.812712 O\n0.196110 0.918314 0.363943 O\n0.565006 0.470115 0.278128 O\n0.686750 0.278128 0.470115 O\n0.521633 0.363943 0.918314 O\n0.061116 0.812712 0.746867 O\n0.793299 0.066721 0.156494 O\n0.182870 0.632922 0.944969 O\n0.617078 0.067130 0.010761 O\n0.183279 0.456701 0.266513 O\n0.437288 0.188884 0.870696 O\n0.886057 0.728367 0.053890 O\n0.971872 0.563250 0.684994 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.2856566185751497,
"density_atomic": 0.06327286202010764,
"volume": 537.3551774723744,
"volume_molar": 9.517730931921824,
"formula_full": "Li4 Fe4 Si6 O20",
"formula_reduced": "Li2Fe2Si3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -260.597173,
"energy_per_atom": -7.664622735294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.833173,
"band_gap": 2.619,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0031175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.203000Z",
"spacegroup": 43
},
{
"id": "mp-1197423",
"created_at": "2022-09-04T14:48:08.103489Z",
"structure_string": "Ta4 Si8 H144 C48 N16 Cl4\n1.0\n14.179907 0.000000 0.000000\n0.000000 11.414466 0.000000\n-11.455276 0.000000 15.406889\nTa Si H C N Cl\n4 8 144 48 16 4\ndirect\n0.180064 0.293866 0.450974 Ta\n0.180064 0.206134 0.950974 Ta\n0.819936 0.706134 0.549026 Ta\n0.819936 0.793866 0.049026 Ta\n0.433784 0.198516 0.629962 Si\n0.433784 0.301484 0.129962 Si\n0.566216 0.801484 0.370038 Si\n0.566216 0.698516 0.870038 Si\n0.241533 0.019272 0.520180 Si\n0.241533 0.480728 0.020180 Si\n0.758467 0.980728 0.479820 Si\n0.758467 0.519272 0.979820 Si\n0.492268 0.324035 0.553340 H\n0.492268 0.175965 0.053340 H\n0.507732 0.675965 0.446660 H\n0.507732 0.824035 0.946660 H\n0.602944 0.315925 0.667042 H\n0.602944 0.184075 0.167042 H\n0.397056 0.684075 0.332958 H\n0.397056 0.815925 0.832958 H\n0.479748 0.409687 0.625048 H\n0.479748 0.090313 0.125048 H\n0.520252 0.590313 0.374952 H\n0.520252 0.909687 0.874952 H\n0.884551 0.173294 0.271605 H\n0.884551 0.326706 0.771605 H\n0.115449 0.826706 0.728395 H\n0.115449 0.673294 0.228395 H\n0.005818 0.172135 0.265894 H\n0.005818 0.327865 0.765894 H\n0.994182 0.827865 0.734106 H\n0.994182 0.672135 0.234106 H\n0.894300 0.281602 0.209448 H\n0.894300 0.218398 0.709448 H\n0.105700 0.718398 0.790552 H\n0.105700 0.781602 0.290552 H\n0.290933 0.146033 0.327778 H\n0.290933 0.353967 0.827778 H\n0.709067 0.853967 0.672222 H\n0.709067 0.646033 0.172222 H\n0.365670 0.149193 0.443179 H\n0.365670 0.350807 0.943179 H\n0.634330 0.850807 0.556821 H\n0.634330 0.649193 0.056821 H\n0.392345 0.259667 0.390371 H\n0.392345 0.240333 0.890371 H\n0.607655 0.740333 0.609629 H\n0.607655 0.759667 0.109629 H\n0.514882 0.993718 0.685319 H\n0.514882 0.506282 0.185319 H\n0.485118 0.006282 0.314681 H\n0.485118 0.493718 0.814681 H\n0.625016 0.103239 0.727969 H\n0.625016 0.396761 0.227969 H\n0.374984 0.896761 0.272031 H\n0.374984 0.603239 0.772031 H\n0.557063 0.050133 0.621009 H\n0.557063 0.449867 0.121009 H\n0.442937 0.949867 0.378991 H\n0.442937 0.550133 0.878991 H\n0.359925 0.306022 0.702629 H\n0.359925 0.193978 0.202629 H\n0.640075 0.693978 0.297371 H\n0.640075 0.806022 0.797371 H\n0.511043 0.266182 0.777560 H\n0.511043 0.233818 0.277560 H\n0.488957 0.733818 0.222440 H\n0.488957 0.766182 0.722440 H\n0.398879 0.160190 0.741842 H\n0.398879 0.339810 0.241842 H\n0.601121 0.839810 0.258158 H\n0.601121 0.660190 0.758158 H\n0.885288 0.439820 0.276553 H\n0.885288 0.060180 0.776553 H\n0.114712 0.560180 0.723447 H\n0.114712 0.939820 0.223447 H\n0.976068 0.455839 0.392012 H\n0.976068 0.044161 0.892012 H\n0.023932 0.544161 0.607988 H\n0.023932 0.955839 0.107988 H\n0.863146 0.348492 0.341106 H\n0.863146 0.151508 0.841106 H\n0.136854 0.651508 0.658894 H\n0.136854 0.848492 0.158894 H\n0.239321 0.386318 0.288655 H\n0.239321 0.113682 0.788655 H\n0.760679 0.613682 0.711345 H\n0.760679 0.886318 0.211345 H\n0.103539 0.393151 0.275440 H\n0.103539 0.106849 0.775440 H\n0.896461 0.606849 0.724560 H\n0.896461 0.893151 0.224560 H\n0.136905 0.270794 0.234788 H\n0.136905 0.229206 0.734788 H\n0.863095 0.729206 0.765212 H\n0.863095 0.770794 0.265212 H\n0.309980 0.933995 0.436815 H\n0.309980 0.566005 0.936815 H\n0.690020 0.066005 0.563185 H\n0.690020 0.433995 0.063185 H\n0.275581 0.824461 0.484110 H\n0.275581 0.675539 0.984110 H\n0.724419 0.175539 0.515890 H\n0.724419 0.324461 0.015890 H\n0.411934 0.899734 0.549038 H\n0.411934 0.600266 0.049038 H\n0.588066 0.100266 0.450962 H\n0.588066 0.399734 0.950962 H\n0.344733 0.962457 0.677511 H\n0.344733 0.537543 0.177511 H\n0.655267 0.037543 0.322489 H\n0.655267 0.462457 0.822489 H\n0.217823 0.876301 0.604827 H\n0.217823 0.623699 0.104827 H\n0.782177 0.123699 0.395173 H\n0.782177 0.376301 0.895173 H\n0.201991 0.020832 0.631078 H\n0.201991 0.479168 0.131078 H\n0.798009 0.979168 0.368922 H\n0.798009 0.520832 0.868922 H\n0.026993 0.072901 0.430463 H\n0.026993 0.427099 0.930463 H\n0.973007 0.927099 0.569537 H\n0.973007 0.572901 0.069537 H\n0.051420 0.921218 0.427030 H\n0.051420 0.578782 0.927030 H\n0.948580 0.078782 0.572970 H\n0.948580 0.421218 0.072970 H\n0.067295 0.020389 0.363544 H\n0.067295 0.479611 0.863544 H\n0.932705 0.979611 0.636456 H\n0.932705 0.520389 0.136456 H\n0.242527 0.595015 0.413048 H\n0.242527 0.904985 0.913048 H\n0.757473 0.404985 0.586952 H\n0.757473 0.095015 0.086952 H\n0.328611 0.469178 0.429028 H\n0.328611 0.030822 0.929028 H\n0.671389 0.530822 0.570972 H\n0.671389 0.969178 0.070972 H\n0.377360 0.568186 0.516270 H\n0.377360 0.931814 0.016270 H\n0.622640 0.431814 0.483730 H\n0.622640 0.068186 0.983730 H\n0.299589 0.577351 0.588494 H\n0.299589 0.922649 0.088494 H\n0.700411 0.422649 0.411506 H\n0.700411 0.077351 0.911506 H\n0.174230 0.493907 0.559957 H\n0.174230 0.006093 0.059957 H\n0.825770 0.506093 0.440043 H\n0.825770 0.993907 0.940043 H\n0.157772 0.611181 0.492101 H\n0.157772 0.888819 0.992101 H\n0.842228 0.388819 0.507899 H\n0.842228 0.111181 0.007899 H\n0.507510 0.324545 0.616494 C\n0.507510 0.175455 0.116494 C\n0.492490 0.675455 0.383506 C\n0.492490 0.824545 0.883506 C\n0.946742 0.229166 0.269729 C\n0.946742 0.270834 0.769729 C\n0.053258 0.770834 0.730271 C\n0.053258 0.729166 0.230271 C\n0.324712 0.203021 0.384642 C\n0.324712 0.296979 0.884642 C\n0.675288 0.796979 0.615358 C\n0.675288 0.703021 0.115358 C\n0.540987 0.073175 0.668674 C\n0.540987 0.426825 0.168674 C\n0.459013 0.926825 0.331326 C\n0.459013 0.573175 0.831326 C\n0.424159 0.236133 0.721168 C\n0.424159 0.263867 0.221168 C\n0.575841 0.763867 0.278832 C\n0.575841 0.736133 0.778832 C\n0.931015 0.391935 0.338807 C\n0.931015 0.108065 0.838807 C\n0.068985 0.608065 0.661193 C\n0.068985 0.891935 0.161193 C\n0.173499 0.334253 0.288532 C\n0.173499 0.165747 0.788532 C\n0.826501 0.665747 0.711468 C\n0.826501 0.834253 0.211468 C\n0.318332 0.910274 0.495774 C\n0.318332 0.589726 0.995774 C\n0.681668 0.089726 0.504226 C\n0.681668 0.410274 0.004226 C\n0.253871 0.965901 0.618383 C\n0.253871 0.534099 0.118383 C\n0.746129 0.034099 0.381617 C\n0.746129 0.465901 0.881617 C\n0.081665 0.009806 0.426055 C\n0.081665 0.490194 0.926055 C\n0.918335 0.990194 0.573945 C\n0.918335 0.509806 0.073945 C\n0.299561 0.525030 0.459208 C\n0.299561 0.974970 0.959208 C\n0.700439 0.474970 0.540792 C\n0.700439 0.025030 0.040792 C\n0.215552 0.538517 0.534184 C\n0.215552 0.961483 0.034184 C\n0.784448 0.461483 0.465816 C\n0.784448 0.038517 0.965816 C\n0.229451 0.273450 0.371731 N\n0.229451 0.226550 0.871731 N\n0.770549 0.726550 0.628269 N\n0.770549 0.773450 0.128269 N\n0.011613 0.306430 0.344393 N\n0.011613 0.193570 0.844393 N\n0.988387 0.693570 0.655607 N\n0.988387 0.806430 0.155607 N\n0.238094 0.458219 0.485960 N\n0.238094 0.041781 0.985960 N\n0.761906 0.541781 0.514040 N\n0.761906 0.958219 0.014040 N\n0.294188 0.164508 0.532070 N\n0.294188 0.335492 0.032070 N\n0.705812 0.835492 0.467930 N\n0.705812 0.664508 0.967930 N\n0.099276 0.292424 0.536166 Cl\n0.099276 0.207576 0.036166 Cl\n0.900724 0.707576 0.463834 Cl\n0.900724 0.792424 0.963834 Cl\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Ta",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Ta",
"density": 1.3557947870462188,
"density_atomic": 0.08982641833864165,
"volume": 2493.698447994774,
"volume_molar": 6.704197797686638,
"formula_full": "Ta4 Si8 H144 C48 N16 Cl4",
"formula_reduced": "TaSi2H36C12N4Cl",
"formula_anonymous": "ABC2D4E12F36",
"energy": -1218.7082119,
"energy_per_atom": -5.440661660267857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1216.2522119,
"band_gap": 2.619,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1617628,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.109000Z",
"spacegroup": 14
},
{
"id": "mp-567568",
"created_at": "2022-09-04T14:40:59.251069Z",
"structure_string": "Sr8 Ca16 W8 N32\n1.0\n9.356783 0.000000 0.000000\n0.000000 10.223674 0.000000\n0.000000 0.000000 11.407106\nSr Ca W N\n8 16 8 32\ndirect\n0.811636 0.220756 0.118015 Sr\n0.188364 0.279244 0.618015 Sr\n0.311636 0.779244 0.381985 Sr\n0.688364 0.220756 0.618015 Sr\n0.188364 0.779244 0.881985 Sr\n0.811636 0.720756 0.381985 Sr\n0.311636 0.279244 0.118015 Sr\n0.688364 0.720756 0.881985 Sr\n0.368414 0.966415 0.639348 Ca\n0.028123 0.378377 0.898164 Ca\n0.971877 0.621623 0.101836 Ca\n0.528123 0.621623 0.601836 Ca\n0.368414 0.466415 0.860652 Ca\n0.131586 0.466415 0.360652 Ca\n0.131586 0.966415 0.139348 Ca\n0.631586 0.533585 0.139348 Ca\n0.868414 0.033585 0.860652 Ca\n0.631586 0.033585 0.360652 Ca\n0.471877 0.878377 0.101836 Ca\n0.528123 0.121623 0.898164 Ca\n0.971877 0.121623 0.398164 Ca\n0.028123 0.878377 0.601836 Ca\n0.471877 0.378377 0.398164 Ca\n0.868414 0.533585 0.639348 Ca\n0.808517 0.898537 0.112094 W\n0.191483 0.101463 0.887906 W\n0.691483 0.398537 0.887906 W\n0.808517 0.398537 0.387906 W\n0.191483 0.601463 0.612094 W\n0.308517 0.601463 0.112094 W\n0.691483 0.898537 0.612094 W\n0.308517 0.101463 0.387906 W\n0.605044 0.000583 0.730295 N\n0.206327 0.243120 0.324685 N\n0.293673 0.243120 0.824685 N\n0.817390 0.506674 0.973750 N\n0.894956 0.500583 0.269705 N\n0.447138 0.162159 0.495132 N\n0.894956 0.000583 0.230295 N\n0.105044 0.999417 0.769705 N\n0.817390 0.006674 0.526250 N\n0.552862 0.837841 0.504868 N\n0.293673 0.743120 0.675315 N\n0.947138 0.837841 0.004868 N\n0.317390 0.493326 0.526250 N\n0.947138 0.337841 0.495132 N\n0.706327 0.256880 0.324685 N\n0.317390 0.993326 0.973750 N\n0.682610 0.006674 0.026250 N\n0.182610 0.493326 0.026250 N\n0.394956 0.999417 0.269705 N\n0.605044 0.500583 0.769705 N\n0.706327 0.756880 0.175315 N\n0.052862 0.662159 0.504868 N\n0.105044 0.499417 0.730295 N\n0.447138 0.662159 0.004868 N\n0.793673 0.256880 0.824685 N\n0.394956 0.499417 0.230295 N\n0.682610 0.506674 0.473750 N\n0.552862 0.337841 0.995132 N\n0.206327 0.743120 0.175315 N\n0.052862 0.162159 0.995132 N\n0.182610 0.993326 0.473750 N\n0.793673 0.756880 0.675315 N\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"W",
"N"
],
"chemical_system": "Ca-N-Sr-W",
"density": 4.962606418161744,
"density_atomic": 0.05865039568362742,
"volume": 1091.2117344481267,
"volume_molar": 10.267860412203687,
"formula_full": "Sr8 Ca16 W8 N32",
"formula_reduced": "SrCa2WN4",
"formula_anonymous": "ABC2D4",
"energy": -494.93062809,
"energy_per_atom": -7.73329106390625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -483.37862809,
"band_gap": 2.6190999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024667,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.948000Z",
"spacegroup": 61
},
{
"id": "mp-552307",
"created_at": "2022-09-04T14:47:12.215061Z",
"structure_string": "Li4 Co2 W4 O16\n1.0\n-2.578882 4.770419 -1.799666\n-5.023594 0.085062 6.059295\n2.480281 4.814876 4.007815\nLi Co W O\n4 2 4 16\ndirect\n0.686771 0.354786 0.394254 Li\n0.186835 0.854795 0.894360 Li\n0.313163 0.645206 0.605639 Li\n0.813227 0.145215 0.105745 Li\n0.249998 0.250001 0.750001 Co\n0.749999 0.750000 0.249999 Co\n0.772648 0.959509 0.702185 W\n0.727352 0.540490 0.797817 W\n0.272454 0.459554 0.202436 W\n0.227547 0.040444 0.297562 W\n0.282658 0.444011 0.478849 O\n0.782575 0.944229 0.978593 O\n0.717422 0.555776 0.521413 O\n0.217345 0.055990 0.021152 O\n0.887860 0.942279 0.390344 O\n0.387824 0.442387 0.890526 O\n0.112173 0.057617 0.609478 O\n0.612149 0.557726 0.109650 O\n0.527443 0.790056 0.753520 O\n0.027458 0.290131 0.253553 O\n0.472542 0.209866 0.246446 O\n0.972558 0.709941 0.746482 O\n0.403061 0.843044 0.351013 O\n0.903037 0.343106 0.851221 O\n0.596956 0.156888 0.648785 O\n0.096941 0.656953 0.148977 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Co",
"W",
"O"
],
"chemical_system": "Co-Li-O-W",
"density": 6.601208643330263,
"density_atomic": 0.09090642585966965,
"volume": 286.0083844912752,
"volume_molar": 6.624549038256386,
"formula_full": "Li4 Co2 W4 O16",
"formula_reduced": "Li2Co(WO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -208.8494296,
"energy_per_atom": -8.03267036923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.8294296,
"band_gap": 2.6192,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.287000Z",
"spacegroup": 2
},
{
"id": "mp-1221233",
"created_at": "2022-09-04T14:40:37.880596Z",
"structure_string": "Na3 Tm1 Ti2 Nb2 O12\n1.0\n5.412800 0.000000 0.000000\n0.065872 5.580471 0.000000\n0.002907 0.018772 7.740413\nNa Tm Ti Nb O\n3 1 2 2 12\ndirect\n0.489483 0.536084 0.748667 Na\n0.005334 0.025758 0.749545 Na\n0.508707 0.460844 0.249900 Na\n0.988585 0.931519 0.250277 Tm\n0.489377 0.984070 0.006823 Ti\n0.003188 0.478415 0.493475 Ti\n0.493643 0.994596 0.510412 Nb\n0.003186 0.478073 0.989752 Nb\n0.571174 0.982978 0.753135 O\n0.916004 0.484661 0.747346 O\n0.393112 0.027697 0.246700 O\n0.079438 0.535095 0.253048 O\n0.204309 0.803647 0.973688 O\n0.294309 0.303618 0.538692 O\n0.809140 0.205791 0.443049 O\n0.718837 0.733275 0.054949 O\n0.806203 0.203522 0.057892 O\n0.723104 0.729686 0.445630 O\n0.201687 0.801276 0.527269 O\n0.301178 0.299395 0.959751 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Tm",
"Ti",
"Nb",
"O"
],
"chemical_system": "Na-Nb-O-Ti-Tm",
"density": 5.05280206636132,
"density_atomic": 0.08554074453558881,
"volume": 233.8067094059381,
"volume_molar": 7.040084573374877,
"formula_full": "Na3 Tm1 Ti2 Nb2 O12",
"formula_reduced": "Na3TmTi2Nb2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -166.60645193,
"energy_per_atom": -8.3303225965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.36245193,
"band_gap": 2.6192999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.44e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.815000Z",
"spacegroup": 1
},
{
"id": "mp-9239",
"created_at": "2022-09-04T14:41:15.879225Z",
"structure_string": "Na2 La2 Mg2 Te2 O12\n1.0\n5.599857 0.000000 0.000000\n0.000000 5.625650 0.000000\n0.000000 0.036563 7.946026\nNa La Mg Te O\n2 2 2 2 12\ndirect\n0.250000 0.765399 0.499170 Na\n0.750000 0.234601 0.500830 Na\n0.250000 0.754566 0.001829 La\n0.750000 0.245434 0.998171 La\n0.750000 0.748131 0.731401 Mg\n0.250000 0.251869 0.268599 Mg\n0.250000 0.255603 0.744150 Te\n0.750000 0.744397 0.255850 Te\n0.250000 0.187616 0.993540 O\n0.750000 0.812384 0.006460 O\n0.250000 0.335197 0.513806 O\n0.750000 0.664803 0.486194 O\n0.496076 0.016771 0.732377 O\n0.996076 0.983229 0.267623 O\n0.503924 0.983229 0.267623 O\n0.003924 0.016771 0.732377 O\n0.508791 0.504063 0.196799 O\n0.008791 0.495937 0.803201 O\n0.491209 0.495937 0.803201 O\n0.991209 0.504063 0.196799 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"La",
"Mg",
"Te",
"O"
],
"chemical_system": "La-Mg-Na-O-Te",
"density": 5.436856343919518,
"density_atomic": 0.07989698076544234,
"volume": 250.32235021139314,
"volume_molar": 7.537382141735126,
"formula_full": "Na2 La2 Mg2 Te2 O12",
"formula_reduced": "NaLaMgTeO6",
"formula_anonymous": "ABCDE6",
"energy": -133.64422796,
"energy_per_atom": -6.682211398,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.40022796,
"band_gap": 2.6193,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.82e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.876000Z",
"spacegroup": 11
},
{
"id": "mp-1178079",
"created_at": "2022-09-04T14:41:13.582401Z",
"structure_string": "Li12 Mn1 Cr3 P4 C4 O28\n1.0\n6.499491 0.000000 0.000000\n0.000000 8.681720 0.000000\n0.000000 0.805525 9.967540\nLi Mn Cr P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.897740 0.611032 Li\n0.000000 0.897358 0.117958 Li\n0.223941 0.728418 0.869960 Li\n0.776059 0.728418 0.869960 Li\n0.226414 0.728635 0.372634 Li\n0.773586 0.728635 0.372634 Li\n0.724542 0.272873 0.628137 Li\n0.275458 0.272873 0.628137 Li\n0.722509 0.270241 0.128470 Li\n0.277491 0.270241 0.128470 Li\n0.500000 0.107389 0.885492 Li\n0.500000 0.109174 0.386680 Li\n0.000000 0.340816 0.389465 Mn\n0.500000 0.665304 0.603411 Cr\n0.500000 0.664919 0.103378 Cr\n0.000000 0.333205 0.896547 Cr\n0.000000 0.588009 0.640011 P\n0.000000 0.587855 0.138039 P\n0.500000 0.411308 0.862032 P\n0.500000 0.410442 0.363248 P\n0.500000 0.966755 0.647693 C\n0.500000 0.966270 0.147770 C\n0.000000 0.032177 0.851093 C\n0.000000 0.034698 0.349664 C\n0.500000 0.944448 0.522252 O\n0.000000 0.893437 0.809900 O\n0.500000 0.944193 0.022471 O\n0.500000 0.846110 0.736095 O\n0.000000 0.891551 0.317710 O\n0.500000 0.845546 0.236175 O\n0.186268 0.686517 0.582734 O\n0.813732 0.686517 0.582734 O\n0.186266 0.686745 0.083406 O\n0.813734 0.686745 0.083406 O\n0.500000 0.577112 0.908593 O\n0.000000 0.581677 0.795614 O\n0.500000 0.577078 0.408478 O\n0.000000 0.576250 0.294548 O\n0.500000 0.419039 0.706733 O\n0.000000 0.421736 0.595386 O\n0.500000 0.418094 0.207520 O\n0.000000 0.421816 0.092503 O\n0.313715 0.312723 0.918656 O\n0.686285 0.312723 0.918656 O\n0.685305 0.312110 0.419964 O\n0.314695 0.312110 0.419964 O\n0.000000 0.152523 0.762467 O\n0.500000 0.105363 0.688872 O\n0.000000 0.147316 0.254669 O\n0.000000 0.054803 0.976158 O\n0.500000 0.104864 0.189190 O\n0.000000 0.067100 0.473228 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-Mn-O-P",
"density": 2.6989100652475595,
"density_atomic": 0.09245496419495776,
"volume": 562.4359973829933,
"volume_molar": 6.513593739868033,
"formula_full": "Li12 Mn1 Cr3 P4 C4 O28",
"formula_reduced": "Li12MnCr3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -383.0403738,
"energy_per_atom": -7.366161034615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.1393738,
"band_gap": 2.6193000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9825458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.673000Z",
"spacegroup": 6
},
{
"id": "mp-626565",
"created_at": "2022-09-04T14:41:20.720725Z",
"structure_string": "Ti6 H4 O14\n1.0\n1.906420 18.633520 0.000000\n-1.906420 18.633520 0.000000\n0.000000 1.452816 9.431563\nTi H O\n6 4 14\ndirect\n0.235304 0.234539 0.769111 Ti\n0.765461 0.764696 0.230889 Ti\n0.217335 0.220376 0.467357 Ti\n0.779624 0.782665 0.532643 Ti\n0.184773 0.188253 0.142898 Ti\n0.811747 0.815227 0.857101 Ti\n0.976743 0.336793 0.402231 H\n0.663207 0.023257 0.597769 H\n0.275789 0.284895 0.957040 H\n0.715105 0.724211 0.042960 H\n0.211266 0.213858 0.945144 O\n0.786142 0.788734 0.054856 O\n0.196660 0.201103 0.650472 O\n0.798897 0.803340 0.349528 O\n0.133439 0.222697 0.363917 O\n0.777303 0.866561 0.636083 O\n0.139963 0.147456 0.126477 O\n0.852544 0.860037 0.873523 O\n0.288621 0.293719 0.856095 O\n0.706281 0.711379 0.143905 O\n0.262637 0.274914 0.551651 O\n0.725086 0.737363 0.448349 O\n0.249972 0.251960 0.260891 O\n0.748040 0.750028 0.739109 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ti",
"H",
"O"
],
"chemical_system": "H-O-Ti",
"density": 1.2767891215749458,
"density_atomic": 0.03581657772568446,
"volume": 670.0807705251342,
"volume_molar": 16.81383633613174,
"formula_full": "Ti6 H4 O14",
"formula_reduced": "Ti3H2O7",
"formula_anonymous": "A2B3C7",
"energy": -197.48970636,
"energy_per_atom": -8.228737765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.87170636,
"band_gap": 2.6194,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.578000Z",
"spacegroup": 5
},
{
"id": "mp-1042817",
"created_at": "2022-09-04T14:45:23.569693Z",
"structure_string": "Mg4 Ni4 As8 O28\n1.0\n8.598640 0.000000 0.000000\n0.000000 7.258540 0.000000\n0.000000 3.840484 8.885497\nMg Ni As O\n4 4 8 28\ndirect\n0.074122 0.730884 0.894229 Mg\n0.574122 0.269116 0.605771 Mg\n0.925878 0.269116 0.105771 Mg\n0.425878 0.730884 0.394229 Mg\n0.939334 0.183106 0.685404 Ni\n0.439334 0.816894 0.814596 Ni\n0.060666 0.816894 0.314596 Ni\n0.560666 0.183106 0.185404 Ni\n0.772297 0.562754 0.752075 As\n0.272297 0.437246 0.747925 As\n0.227703 0.437246 0.247925 As\n0.727703 0.562754 0.252075 As\n0.719937 0.975821 0.959866 As\n0.219937 0.024179 0.540134 As\n0.280063 0.024179 0.040134 As\n0.780063 0.975821 0.459866 As\n0.731278 0.133061 0.052601 O\n0.231278 0.866939 0.447399 O\n0.268722 0.866939 0.947399 O\n0.768722 0.133061 0.552601 O\n0.595360 0.644832 0.772333 O\n0.095360 0.355168 0.727667 O\n0.404640 0.355168 0.227667 O\n0.904640 0.644832 0.272333 O\n0.901536 0.531580 0.893482 O\n0.401536 0.468420 0.606518 O\n0.098464 0.468420 0.106518 O\n0.598464 0.531580 0.393482 O\n0.857077 0.739988 0.581826 O\n0.357077 0.260012 0.918174 O\n0.142923 0.260012 0.418174 O\n0.642923 0.739988 0.081826 O\n0.923059 0.031321 0.327129 O\n0.423059 0.968679 0.172871 O\n0.076941 0.968679 0.672871 O\n0.576941 0.031321 0.827129 O\n0.738099 0.356354 0.207982 O\n0.238099 0.643646 0.292018 O\n0.261901 0.643646 0.792018 O\n0.761901 0.356354 0.707982 O\n0.602594 0.948898 0.391205 O\n0.102594 0.051102 0.108795 O\n0.397406 0.051102 0.608795 O\n0.897406 0.948898 0.891205 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"Ni",
"As",
"O"
],
"chemical_system": "As-Mg-Ni-O",
"density": 4.13012014089122,
"density_atomic": 0.0793399478653666,
"volume": 554.5756101915317,
"volume_molar": 7.590300878718851,
"formula_full": "Mg4 Ni4 As8 O28",
"formula_reduced": "MgNiAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -289.63604693,
"energy_per_atom": -6.582637430227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.23604693,
"band_gap": 2.6194000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003403,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.091000Z",
"spacegroup": 14
},
{
"id": "mp-1032577",
"created_at": "2022-09-04T14:44:12.580612Z",
"structure_string": "Mg6 Fe1 Co1 O8\n1.0\n8.605634 0.000000 0.000000\n-0.000000 4.258559 0.000000\n0.000000 0.000000 4.258559\nMg Fe Co O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249909 0.000000 0.500000 Mg\n0.750091 0.000000 0.500000 Mg\n0.249909 0.500000 -0.000000 Mg\n0.750091 0.500000 0.000000 Mg\n-0.000000 0.000000 -0.000000 Fe\n-0.000000 0.500000 0.500000 Co\n0.249097 0.000000 0.000000 O\n0.750903 -0.000000 -0.000000 O\n0.257283 0.500000 0.500000 O\n0.742717 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Mg-O",
"density": 4.1347330867170315,
"density_atomic": 0.1025207498739187,
"volume": 156.06596732541462,
"volume_molar": 5.874070144245048,
"formula_full": "Mg6 Fe1 Co1 O8",
"formula_reduced": "Mg6FeCoO8",
"formula_anonymous": "ABC6D8",
"energy": -105.30277,
"energy_per_atom": -6.581423125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.91277,
"band_gap": 2.6194999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.850000Z",
"spacegroup": 123
},
{
"id": "mp-656207",
"created_at": "2022-09-04T14:43:05.818057Z",
"structure_string": "Sc4 H20 S6 O34\n1.0\n6.797364 0.000000 0.000000\n-2.152246 11.031592 0.000000\n-1.050632 -0.607052 12.343830\nSc H S O\n4 20 6 34\ndirect\n0.413508 0.234897 0.761080 Sc\n0.000000 0.500000 0.000000 Sc\n0.586492 0.765103 0.238920 Sc\n0.000000 0.500000 0.500000 Sc\n0.595405 0.906173 0.979303 H\n0.823383 0.263316 0.479193 H\n0.769976 0.134490 0.795389 H\n0.719969 0.635881 0.677220 H\n0.786012 0.047679 0.277499 H\n0.374083 0.934924 0.122849 H\n0.353027 0.457913 0.783294 H\n0.646973 0.542087 0.216706 H\n0.712430 0.380563 0.078610 H\n0.454810 0.658265 0.621963 H\n0.203530 0.613976 0.875818 H\n0.625917 0.065076 0.877151 H\n0.287570 0.619437 0.921390 H\n0.545190 0.341735 0.378037 H\n0.176617 0.736684 0.520807 H\n0.280031 0.364119 0.322780 H\n0.213988 0.952321 0.722501 H\n0.230024 0.865510 0.204611 H\n0.404595 0.093827 0.020697 H\n0.796470 0.386024 0.124182 H\n0.158256 0.235025 0.968380 S\n0.185579 0.248848 0.505478 S\n0.795003 0.467410 0.731679 S\n0.814421 0.751152 0.494522 S\n0.841744 0.764975 0.031620 S\n0.204997 0.532590 0.268321 S\n0.396269 0.003055 0.010567 O\n0.022386 0.819584 0.514770 O\n0.977000 0.171530 0.010134 O\n0.174038 0.183606 0.854083 O\n0.287412 0.202940 0.603717 O\n0.135948 0.368000 0.957490 O\n0.580984 0.605838 0.189217 O\n0.300633 0.656420 0.303319 O\n0.814700 0.618558 0.466821 O\n0.308985 0.644192 0.629435 O\n0.629340 0.118720 0.811880 O\n0.849258 0.480479 0.849012 O\n0.419016 0.394162 0.810783 O\n0.971038 0.511659 0.671860 O\n0.349262 0.442237 0.292856 O\n0.349712 0.234666 0.033509 O\n0.864052 0.632000 0.042510 O\n0.150742 0.519521 0.150988 O\n0.691015 0.355808 0.370565 O\n0.762134 0.340788 0.483140 O\n0.650288 0.765334 0.966491 O\n0.696409 0.755109 0.588411 O\n0.028962 0.488341 0.328140 O\n0.023000 0.828470 0.989866 O\n0.237866 0.659212 0.516860 O\n0.712588 0.797060 0.396283 O\n0.699367 0.343580 0.696681 O\n0.650738 0.557763 0.707144 O\n0.825962 0.816394 0.145917 O\n0.603731 0.996945 0.989433 O\n0.185300 0.381442 0.533179 O\n0.303591 0.244891 0.411589 O\n0.370660 0.881280 0.188120 O\n0.977614 0.180416 0.485230 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sc",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-Sc",
"density": 1.6798078711098798,
"density_atomic": 0.06914349430640998,
"volume": 925.611305040261,
"volume_molar": 8.709627449999608,
"formula_full": "Sc4 H20 S6 O34",
"formula_reduced": "Sc2H10S3O17",
"formula_anonymous": "A2B3C10D17",
"energy": -386.31524312,
"energy_per_atom": -6.03617567375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.95724312,
"band_gap": 2.6195,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0004289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.138000Z",
"spacegroup": 2
},
{
"id": "mp-1039633",
"created_at": "2022-09-04T14:40:24.707646Z",
"structure_string": "Cs1 Mg30 Cr1 O32\n1.0\n8.665357 0.000000 0.000000\n0.000000 8.665357 0.000000\n0.000000 0.000000 8.666434\nCs Mg Cr O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252331 0.252331 0.000000 Mg\n0.252331 0.747669 0.000000 Mg\n0.747669 0.252331 0.000000 Mg\n0.747669 0.747669 0.000000 Mg\n0.249358 0.249358 0.500000 Mg\n0.249358 0.750642 0.500000 Mg\n0.750642 0.249358 0.500000 Mg\n0.750642 0.750642 0.500000 Mg\n0.000000 0.253591 0.254967 Mg\n0.000000 0.746409 0.254967 Mg\n0.500000 0.248139 0.251453 Mg\n0.500000 0.751861 0.251453 Mg\n0.000000 0.253591 0.745033 Mg\n0.000000 0.746409 0.745033 Mg\n0.500000 0.248139 0.748547 Mg\n0.500000 0.751861 0.748547 Mg\n0.253591 0.000000 0.254967 Mg\n0.248139 0.500000 0.251453 Mg\n0.746409 0.000000 0.254967 Mg\n0.751861 0.500000 0.251453 Mg\n0.253591 0.000000 0.745033 Mg\n0.248139 0.500000 0.748547 Mg\n0.746409 0.000000 0.745033 Mg\n0.751861 0.500000 0.748547 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.285071 O\n0.000000 0.500000 0.255882 O\n0.500000 0.000000 0.255882 O\n0.500000 0.500000 0.242238 O\n0.000000 0.000000 0.714929 O\n0.000000 0.500000 0.744118 O\n0.500000 0.000000 0.744118 O\n0.500000 0.500000 0.757762 O\n0.250449 0.250449 0.248917 O\n0.250449 0.749551 0.248917 O\n0.749551 0.250449 0.248917 O\n0.749551 0.749551 0.248917 O\n0.250449 0.250449 0.751083 O\n0.250449 0.749551 0.751083 O\n0.749551 0.250449 0.751083 O\n0.749551 0.749551 0.751083 O\n0.000000 0.285829 0.000000 O\n0.000000 0.714171 0.000000 O\n0.500000 0.263899 0.000000 O\n0.500000 0.736101 0.000000 O\n0.000000 0.257924 0.500000 O\n0.000000 0.742076 0.500000 O\n0.500000 0.254601 0.500000 O\n0.500000 0.745399 0.500000 O\n0.285829 0.000000 0.000000 O\n0.263899 0.500000 0.000000 O\n0.714171 0.000000 0.000000 O\n0.736101 0.500000 0.000000 O\n0.257924 0.000000 0.500000 O\n0.254601 0.500000 0.500000 O\n0.742076 0.000000 0.500000 O\n0.745399 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Cs-Mg-O",
"density": 3.6388581177306163,
"density_atomic": 0.09834824639266877,
"volume": 650.7487662207141,
"volume_molar": 6.123282296214802,
"formula_full": "Cs1 Mg30 Cr1 O32",
"formula_reduced": "CsMg30CrO32",
"formula_anonymous": "ABC30D32",
"energy": -400.64080173,
"energy_per_atom": -6.26001252703125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.65780173,
"band_gap": 2.6196,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0059911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.039000Z",
"spacegroup": 123
}
]
}