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_theoretical&page=90",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=88",
"results": [
{
"id": "mp-22636",
"created_at": "2022-09-04T14:46:58.014566Z",
"structure_string": "Ta4 Ni4 Ge4\n1.0\n3.774063 0.000000 0.000000\n0.000000 6.297710 0.000000\n0.000000 0.000000 7.219730\nTa Ni Ge\n4 4 4\ndirect\n0.250000 0.517019 0.324116 Ta\n0.250000 0.017019 0.175884 Ta\n0.750000 0.982981 0.824116 Ta\n0.750000 0.482981 0.675884 Ta\n0.750000 0.838726 0.428837 Ni\n0.250000 0.161274 0.571163 Ni\n0.750000 0.338726 0.071163 Ni\n0.250000 0.661274 0.928837 Ni\n0.750000 0.717395 0.115891 Ge\n0.250000 0.782605 0.615891 Ge\n0.250000 0.282605 0.884109 Ge\n0.750000 0.217395 0.384109 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Ta",
"density": 12.087661220868483,
"density_atomic": 0.06993079830762129,
"volume": 171.59821266751075,
"volume_molar": 8.611571590401374,
"formula_full": "Ta4 Ni4 Ge4",
"formula_reduced": "TaNiGe",
"formula_anonymous": "ABC",
"energy": -94.17342905,
"energy_per_atom": -7.847785754166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.17342905,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.889000Z",
"spacegroup": 62
},
{
"id": "mp-1192943",
"created_at": "2022-09-04T14:46:59.680384Z",
"structure_string": "Mg2 I4 O20\n1.0\n0.000000 0.000000 5.575193\n8.570217 0.944427 0.000000\n-0.701968 8.036697 0.000000\nMg I O\n2 4 20\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.309778 0.161966 0.944693 I\n0.809778 0.838034 0.555307 I\n0.690222 0.838034 0.055307 I\n0.190222 0.161966 0.444693 I\n0.400014 0.862848 0.948932 O\n0.900014 0.137152 0.551068 O\n0.599986 0.137152 0.051068 O\n0.099986 0.862848 0.448932 O\n0.410274 0.156823 0.724890 O\n0.910274 0.843177 0.775110 O\n0.589726 0.843177 0.275110 O\n0.089726 0.156823 0.224890 O\n0.304202 0.374589 0.963207 O\n0.804202 0.625411 0.536793 O\n0.695798 0.625411 0.036793 O\n0.195798 0.374589 0.463207 O\n0.131874 0.707987 0.096891 O\n0.631874 0.292013 0.403109 O\n0.868126 0.292013 0.903109 O\n0.368126 0.707987 0.596891 O\n0.119639 0.621924 0.767905 O\n0.619639 0.378076 0.732095 O\n0.880361 0.378076 0.232095 O\n0.380361 0.621924 0.267905 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mg",
"I",
"O"
],
"chemical_system": "I-Mg-O",
"density": 3.7529316375040227,
"density_atomic": 0.06706312460114712,
"volume": 387.69443199422994,
"volume_molar": 8.979809389759616,
"formula_full": "Mg2 I4 O20",
"formula_reduced": "Mg(IO5)2",
"formula_anonymous": "AB2C10",
"energy": -118.12744393,
"energy_per_atom": -4.543363228076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.38744393,
"band_gap": 0.3884000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0050248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.803000Z",
"spacegroup": 14
},
{
"id": "mp-1200076",
"created_at": "2022-09-04T14:46:57.560395Z",
"structure_string": "Cr8 Xe4 F40\n1.0\n-8.915761 0.000000 0.000000\n-0.313595 -9.539883 0.000000\n1.573600 2.608113 10.393790\nCr Xe F\n8 4 40\ndirect\n0.218263 0.915882 0.375586 Cr\n0.781737 0.084118 0.624414 Cr\n0.291210 0.750706 0.026531 Cr\n0.708790 0.249294 0.973469 Cr\n0.417698 0.661710 0.711023 Cr\n0.582302 0.338290 0.288977 Cr\n0.399913 0.257763 0.558234 Cr\n0.600087 0.742237 0.441766 Cr\n0.077299 0.516527 0.278201 Xe\n0.922701 0.483473 0.721799 Xe\n0.198058 0.118430 0.934902 Xe\n0.801942 0.881570 0.065098 Xe\n0.078322 0.300303 0.240668 F\n0.921678 0.699697 0.759332 F\n0.069938 0.755425 0.320294 F\n0.930062 0.244575 0.679706 F\n0.081246 0.025577 0.311504 F\n0.918754 0.974423 0.688496 F\n0.365783 0.071615 0.429023 F\n0.634217 0.928385 0.570977 F\n0.375865 0.783454 0.420151 F\n0.624135 0.216546 0.579849 F\n0.168223 0.950400 0.530652 F\n0.831777 0.049600 0.469348 F\n0.284336 0.856403 0.208367 F\n0.715664 0.143597 0.791633 F\n0.108159 0.672231 0.019217 F\n0.891841 0.327769 0.980783 F\n0.403217 0.615815 0.076242 F\n0.596783 0.384185 0.923758 F\n0.435307 0.873567 0.022437 F\n0.564693 0.126433 0.977563 F\n0.151116 0.909219 0.969290 F\n0.848884 0.090781 0.030710 F\n0.224391 0.315448 0.903192 F\n0.775609 0.684552 0.096808 F\n0.293361 0.656322 0.844809 F\n0.706639 0.343678 0.155191 F\n0.588627 0.655557 0.818318 F\n0.411373 0.344443 0.181682 F\n0.546671 0.658532 0.574224 F\n0.453329 0.341468 0.425776 F\n0.253396 0.612648 0.592650 F\n0.746604 0.387352 0.407350 F\n0.398578 0.850106 0.737546 F\n0.601422 0.149894 0.262454 F\n0.442661 0.438992 0.677940 F\n0.557339 0.561008 0.322060 F\n0.389801 0.171620 0.682314 F\n0.610199 0.828380 0.317686 F\n0.207007 0.299563 0.526432 F\n0.792993 0.700437 0.473568 F\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Cr",
"Xe",
"F"
],
"chemical_system": "Cr-F-Xe",
"density": 3.1951970551424367,
"density_atomic": 0.05882039535192916,
"volume": 884.0471011607121,
"volume_molar": 10.238184772422631,
"formula_full": "Cr8 Xe4 F40",
"formula_reduced": "Cr2XeF10",
"formula_anonymous": "AB2C10",
"energy": -267.96634544,
"energy_per_atom": -5.153198950769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.49434544,
"band_gap": 1.2797,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.615000Z",
"spacegroup": 2
},
{
"id": "mp-1203224",
"created_at": "2022-09-04T14:46:57.326755Z",
"structure_string": "Pr8 Hf4 S20\n1.0\n7.431317 0.000000 0.000000\n0.000000 8.019271 0.000000\n0.000000 0.000000 11.762410\nPr Hf S\n8 4 20\ndirect\n0.528283 0.001468 0.323089 Pr\n0.971717 0.498532 0.823089 Pr\n0.471717 0.501468 0.676911 Pr\n0.028283 0.998532 0.176911 Pr\n0.471717 0.998532 0.676911 Pr\n0.028283 0.501468 0.176911 Pr\n0.528283 0.498532 0.323089 Pr\n0.971717 0.001468 0.823089 Pr\n0.073947 0.750000 0.493397 Hf\n0.426053 0.750000 0.993397 Hf\n0.926053 0.250000 0.506603 Hf\n0.573947 0.250000 0.006603 Hf\n0.840451 0.534619 0.586894 S\n0.659549 0.965381 0.086894 S\n0.159549 0.034619 0.413106 S\n0.340451 0.465381 0.913106 S\n0.159549 0.465381 0.413106 S\n0.340451 0.034619 0.913106 S\n0.840451 0.965381 0.586894 S\n0.659549 0.534619 0.086894 S\n0.839211 0.750000 0.320293 S\n0.660789 0.750000 0.820293 S\n0.160789 0.250000 0.679707 S\n0.339211 0.250000 0.179707 S\n0.439305 0.750000 0.494404 S\n0.060695 0.750000 0.994404 S\n0.560695 0.250000 0.505596 S\n0.939305 0.250000 0.005596 S\n0.182638 0.750000 0.703838 S\n0.317362 0.750000 0.203838 S\n0.817362 0.250000 0.296162 S\n0.682638 0.250000 0.796162 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Pr",
"Hf",
"S"
],
"chemical_system": "Hf-Pr-S",
"density": 5.880917301467047,
"density_atomic": 0.04565128296132861,
"volume": 700.966061065739,
"volume_molar": 13.191613399126988,
"formula_full": "Pr8 Hf4 S20",
"formula_reduced": "Pr2HfS5",
"formula_anonymous": "AB2C5",
"energy": -231.41766704,
"energy_per_atom": -7.231802095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.35766704,
"band_gap": 1.0515999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.579000Z",
"spacegroup": 62
},
{
"id": "mp-557715",
"created_at": "2022-09-04T14:46:57.598523Z",
"structure_string": "Cd2 Au4 F24\n1.0\n4.510058 5.716488 0.000000\n-4.510058 5.716488 0.000000\n0.000000 4.862928 9.157559\nCd Au F\n2 4 24\ndirect\n0.174235 0.825765 0.750000 Cd\n0.825765 0.174235 0.250000 Cd\n0.247748 0.252556 0.371509 Au\n0.252556 0.247748 0.871509 Au\n0.752252 0.747444 0.628491 Au\n0.747444 0.752252 0.128491 Au\n0.861287 0.869468 0.224020 F\n0.138713 0.130532 0.775980 F\n0.295521 0.980949 0.505172 F\n0.986779 0.282524 0.507527 F\n0.282524 0.986779 0.007527 F\n0.367218 0.358147 0.463001 F\n0.358147 0.367218 0.963001 F\n0.869468 0.861287 0.724020 F\n0.782467 0.483772 0.268750 F\n0.019051 0.704479 0.994828 F\n0.704479 0.019051 0.494828 F\n0.980949 0.295521 0.005172 F\n0.513558 0.203726 0.740578 F\n0.632782 0.641853 0.536999 F\n0.217533 0.516228 0.731250 F\n0.641853 0.632782 0.036999 F\n0.483772 0.782467 0.768750 F\n0.796274 0.486442 0.759422 F\n0.516228 0.217533 0.231250 F\n0.486442 0.796274 0.259422 F\n0.203726 0.513558 0.240578 F\n0.717476 0.013221 0.992473 F\n0.130532 0.138713 0.275980 F\n0.013221 0.717476 0.492473 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Cd",
"Au",
"F"
],
"chemical_system": "Au-Cd-F",
"density": 5.164713664242834,
"density_atomic": 0.06353310934838467,
"volume": 472.1947392106152,
"volume_molar": 9.47874395219272,
"formula_full": "Cd2 Au4 F24",
"formula_reduced": "Cd(AuF6)2",
"formula_anonymous": "AB2C12",
"energy": -105.33481191,
"energy_per_atom": -3.511160397,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.24681191,
"band_gap": 1.8309,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024222,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.421000Z",
"spacegroup": 15
},
{
"id": "mp-729389",
"created_at": "2022-09-04T14:46:57.630543Z",
"structure_string": "Mg4 Mn2 H48 Cl12 O24\n1.0\n4.973896 -8.615041 0.000000\n4.973896 8.615041 0.000000\n0.000000 0.000000 11.595780\nMg Mn H Cl O\n4 2 48 12 24\ndirect\n0.333333 0.666667 0.998560 Mg\n0.666667 0.333333 0.498560 Mg\n0.000000 0.000000 0.601646 Mg\n0.000000 0.000000 0.101646 Mg\n0.333333 0.666667 0.502579 Mn\n0.666667 0.333333 0.002579 Mn\n0.465243 0.503755 0.908421 H\n0.496245 0.961489 0.908421 H\n0.038511 0.534757 0.908421 H\n0.503755 0.465243 0.408421 H\n0.961489 0.496245 0.408421 H\n0.534757 0.038511 0.408421 H\n0.475474 0.618242 0.812882 H\n0.381758 0.857232 0.812882 H\n0.142768 0.524526 0.812882 H\n0.618242 0.475474 0.312882 H\n0.857232 0.381758 0.312882 H\n0.524526 0.142768 0.312882 H\n0.538163 0.916614 0.113434 H\n0.083386 0.621548 0.113434 H\n0.378452 0.461837 0.113434 H\n0.916614 0.538163 0.613434 H\n0.621548 0.083386 0.613434 H\n0.461837 0.378452 0.613434 H\n0.532635 0.783675 0.186980 H\n0.216325 0.748960 0.186980 H\n0.251040 0.467365 0.186980 H\n0.783675 0.532635 0.686980 H\n0.748960 0.216325 0.686980 H\n0.467365 0.251040 0.686980 H\n0.887635 0.180458 0.519116 H\n0.819542 0.707177 0.519116 H\n0.292823 0.112365 0.519116 H\n0.180458 0.887635 0.019116 H\n0.707177 0.819542 0.019116 H\n0.112365 0.292823 0.019116 H\n0.042740 0.223996 0.452109 H\n0.776004 0.818744 0.452109 H\n0.181256 0.957260 0.452109 H\n0.223996 0.042740 0.952109 H\n0.818744 0.776004 0.952109 H\n0.957260 0.181256 0.952109 H\n0.705786 0.834337 0.692418 H\n0.165663 0.871449 0.692418 H\n0.128551 0.294214 0.692418 H\n0.834337 0.705786 0.192418 H\n0.871449 0.165663 0.192418 H\n0.294214 0.128551 0.192418 H\n0.792903 0.986431 0.770828 H\n0.013569 0.806473 0.770828 H\n0.193527 0.207097 0.770828 H\n0.986431 0.792903 0.270828 H\n0.806473 0.013569 0.270828 H\n0.207097 0.193527 0.270828 H\n0.505281 0.611276 0.635257 Cl\n0.388724 0.894005 0.635257 Cl\n0.105995 0.494719 0.635257 Cl\n0.611276 0.505281 0.135257 Cl\n0.894005 0.388724 0.135257 Cl\n0.494719 0.105995 0.135257 Cl\n0.255737 0.426412 0.375178 Cl\n0.573588 0.829325 0.375178 Cl\n0.170675 0.744263 0.375178 Cl\n0.426412 0.255737 0.875178 Cl\n0.829325 0.573588 0.875178 Cl\n0.744263 0.170675 0.875178 Cl\n0.464292 0.601500 0.897734 O\n0.398500 0.862792 0.897734 O\n0.137208 0.535708 0.897734 O\n0.601500 0.464292 0.397734 O\n0.862792 0.398500 0.397734 O\n0.535708 0.137208 0.397734 O\n0.526089 0.811594 0.105781 O\n0.188406 0.714495 0.105781 O\n0.285505 0.473911 0.105781 O\n0.811594 0.526089 0.605781 O\n0.714495 0.188406 0.605781 O\n0.473911 0.285505 0.605781 O\n0.953611 0.138892 0.492541 O\n0.861108 0.814718 0.492541 O\n0.185282 0.046389 0.492541 O\n0.138892 0.953611 0.992541 O\n0.814718 0.861108 0.992541 O\n0.046389 0.185282 0.992541 O\n0.806339 0.928872 0.707696 O\n0.071128 0.877467 0.707696 O\n0.122533 0.193661 0.707696 O\n0.928872 0.806339 0.207696 O\n0.877467 0.071128 0.207696 O\n0.193661 0.122533 0.207696 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Mg",
"Mn",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mg-Mn-O",
"density": 1.7793993493755091,
"density_atomic": 0.09056460508680064,
"volume": 993.7657202142105,
"volume_molar": 6.649552277325281,
"formula_full": "Mg4 Mn2 H48 Cl12 O24",
"formula_reduced": "Mg2MnH24(ClO2)6",
"formula_anonymous": "AB2C6D12E24",
"energy": -459.58323552,
"energy_per_atom": -5.106480394666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -432.39123552,
"band_gap": 4.1512,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9925406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.151000Z",
"spacegroup": 159
},
{
"id": "mp-721235",
"created_at": "2022-09-04T14:46:57.238315Z",
"structure_string": "V4 H96 C32 S8 N8 O36\n1.0\n9.399295 0.000000 0.000000\n0.000000 13.361984 0.000000\n0.000000 12.064884 14.447273\nV H C S N O\n4 96 32 8 8 36\ndirect\n0.059538 0.293164 0.058681 V\n0.440462 0.293164 0.558681 V\n0.940462 0.706836 0.941319 V\n0.559538 0.706836 0.441319 V\n0.447873 0.966311 0.106855 H\n0.052127 0.966311 0.606855 H\n0.552127 0.033689 0.893145 H\n0.947873 0.033689 0.393145 H\n0.587075 0.865172 0.117073 H\n0.912925 0.865172 0.617073 H\n0.412925 0.134828 0.882927 H\n0.087075 0.134828 0.382927 H\n0.530961 0.844587 0.217013 H\n0.969039 0.844587 0.717013 H\n0.469039 0.155413 0.782987 H\n0.030961 0.155413 0.282987 H\n0.685853 0.156018 0.135507 H\n0.814147 0.156018 0.635507 H\n0.314147 0.843982 0.864493 H\n0.185853 0.843982 0.364493 H\n0.503557 0.127437 0.123443 H\n0.996443 0.127437 0.623443 H\n0.496443 0.872563 0.876557 H\n0.003557 0.872563 0.376557 H\n0.596610 0.010475 0.230467 H\n0.903390 0.010475 0.730467 H\n0.403390 0.989525 0.769533 H\n0.096610 0.989525 0.269533 H\n0.757849 0.183898 0.002920 H\n0.742151 0.183898 0.502920 H\n0.242151 0.816102 0.997080 H\n0.257849 0.816102 0.497080 H\n0.719117 0.061220 0.993076 H\n0.780883 0.061220 0.493076 H\n0.280883 0.938780 0.006924 H\n0.219117 0.938780 0.506924 H\n0.578337 0.159782 0.984463 H\n0.921663 0.159782 0.484463 H\n0.421663 0.840218 0.015537 H\n0.078337 0.840218 0.515537 H\n0.775245 0.871358 0.242198 H\n0.724755 0.871358 0.742198 H\n0.224755 0.128642 0.757802 H\n0.275245 0.128642 0.257802 H\n0.829041 0.894484 0.140950 H\n0.670959 0.894484 0.640950 H\n0.170959 0.105516 0.859050 H\n0.329041 0.105516 0.359050 H\n0.873921 0.014284 0.151919 H\n0.626079 0.014284 0.651919 H\n0.126079 0.985716 0.848081 H\n0.373921 0.985716 0.348081 H\n0.591306 0.631714 0.741698 H\n0.908694 0.631714 0.241698 H\n0.408694 0.368286 0.258302 H\n0.091306 0.368286 0.758302 H\n0.463833 0.605410 0.683607 H\n0.036167 0.605410 0.183607 H\n0.536167 0.394590 0.316393 H\n0.963833 0.394590 0.816393 H\n0.466785 0.757826 0.660688 H\n0.033215 0.757826 0.160688 H\n0.533215 0.242174 0.339312 H\n0.966785 0.242174 0.839312 H\n0.400401 0.761529 0.786550 H\n0.099599 0.761529 0.286550 H\n0.599599 0.238471 0.213450 H\n0.900401 0.238471 0.713450 H\n0.339315 0.614379 0.895604 H\n0.160685 0.614379 0.395604 H\n0.660685 0.385621 0.104396 H\n0.839315 0.385621 0.604396 H\n0.522412 0.629669 0.862687 H\n0.977588 0.629669 0.362687 H\n0.477588 0.370331 0.137313 H\n0.022412 0.370331 0.637313 H\n0.225612 0.746110 0.701121 H\n0.274388 0.746110 0.201121 H\n0.774388 0.253890 0.298879 H\n0.725612 0.253890 0.798879 H\n0.211050 0.600206 0.715118 H\n0.288950 0.600206 0.215118 H\n0.788950 0.399794 0.284882 H\n0.711050 0.399794 0.784882 H\n0.153580 0.600071 0.806370 H\n0.346420 0.600071 0.306370 H\n0.846420 0.399929 0.193630 H\n0.653580 0.399929 0.693630 H\n0.312969 0.417110 0.915491 H\n0.187031 0.417110 0.415491 H\n0.687031 0.582890 0.084509 H\n0.812969 0.582890 0.584509 H\n0.361983 0.415382 0.824103 H\n0.138017 0.415382 0.324103 H\n0.638017 0.584618 0.175897 H\n0.861983 0.584618 0.675897 H\n0.496885 0.426416 0.887138 H\n0.003115 0.426416 0.387138 H\n0.503115 0.573584 0.112862 H\n0.996885 0.573584 0.612862 H\n0.547150 0.914708 0.142004 C\n0.952850 0.914708 0.642004 C\n0.452850 0.085292 0.857996 C\n0.047150 0.085292 0.357996 C\n0.606803 0.081965 0.155024 C\n0.893197 0.081965 0.655024 C\n0.393197 0.918035 0.844976 C\n0.106803 0.918035 0.344976 C\n0.680119 0.111857 0.017423 C\n0.819881 0.111857 0.517423 C\n0.319881 0.888143 0.982577 C\n0.180119 0.888143 0.482577 C\n0.794071 0.943138 0.167494 C\n0.705929 0.943138 0.667494 C\n0.205929 0.056862 0.832506 C\n0.294071 0.056862 0.332506 C\n0.483242 0.652504 0.713436 C\n0.016758 0.652504 0.213436 C\n0.516758 0.347496 0.286564 C\n0.983242 0.347496 0.786564 C\n0.412462 0.655401 0.837514 C\n0.087538 0.655401 0.337514 C\n0.587538 0.344599 0.162486 C\n0.912462 0.344599 0.662486 C\n0.230834 0.639408 0.750558 C\n0.269166 0.639408 0.250558 C\n0.769166 0.360592 0.249442 C\n0.730834 0.360592 0.749442 C\n0.388411 0.453729 0.859322 C\n0.111589 0.453729 0.359322 C\n0.611589 0.546271 0.140678 C\n0.888411 0.546271 0.640678 C\n0.838212 0.514231 0.903077 S\n0.661788 0.514231 0.403077 S\n0.161788 0.485769 0.096923 S\n0.338212 0.485769 0.596923 S\n0.180031 0.116849 0.052945 S\n0.319969 0.116849 0.552945 S\n0.819969 0.883151 0.947055 S\n0.680031 0.883151 0.447055 S\n0.656732 0.013007 0.120388 N\n0.843268 0.013007 0.620388 N\n0.343268 0.986993 0.879612 N\n0.156732 0.986993 0.379612 N\n0.378569 0.600122 0.790546 N\n0.121431 0.600122 0.290546 N\n0.621431 0.399878 0.209454 N\n0.878569 0.399878 0.709454 N\n0.940158 0.227778 0.140053 O\n0.559842 0.227778 0.640053 O\n0.059842 0.772222 0.859947 O\n0.440158 0.772222 0.359947 O\n0.986663 0.456209 0.940109 O\n0.513337 0.456209 0.440109 O\n0.013337 0.543791 0.059891 O\n0.486663 0.543791 0.559891 O\n0.810453 0.601987 0.927489 O\n0.689547 0.601987 0.427489 O\n0.189547 0.398013 0.072511 O\n0.310453 0.398013 0.572511 O\n0.842049 0.593667 0.802639 O\n0.657951 0.593667 0.302639 O\n0.157951 0.406333 0.197361 O\n0.342049 0.406333 0.697361 O\n0.729461 0.412110 0.949252 O\n0.770539 0.412110 0.449252 O\n0.270539 0.587890 0.050748 O\n0.229461 0.587890 0.550748 O\n0.046039 0.201944 0.004035 O\n0.453961 0.201944 0.504035 O\n0.953961 0.798056 0.995965 O\n0.546039 0.798056 0.495965 O\n0.144906 0.978438 0.120099 O\n0.355094 0.978438 0.620099 O\n0.855094 0.021562 0.879901 O\n0.644906 0.021562 0.379901 O\n0.226542 0.170474 0.102082 O\n0.273458 0.170474 0.602082 O\n0.773458 0.829526 0.897918 O\n0.726542 0.829526 0.397918 O\n0.287198 0.147574 0.985498 O\n0.212802 0.147574 0.485498 O\n0.712802 0.852426 0.014502 O\n0.787198 0.852426 0.514502 O\n",
"nsites": 184,
"nelements": 6,
"elements": [
"V",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-V",
"density": 1.4911822884040646,
"density_atomic": 0.1014064818846043,
"volume": 1814.4796721119185,
"volume_molar": 5.93861521283512,
"formula_full": "V4 H96 C32 S8 N8 O36",
"formula_reduced": "VH24C8S2N2O9",
"formula_anonymous": "AB2C2D8E9F24",
"energy": -1063.4667148800002,
"energy_per_atom": -5.779710406956522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1029.04671488,
"band_gap": 3.1064,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9527194,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.364000Z",
"spacegroup": 14
},
{
"id": "mp-1203502",
"created_at": "2022-09-04T14:46:54.760720Z",
"structure_string": "K4 Ti16 Cl44\n1.0\n6.844921 0.000000 0.000000\n0.000000 13.234603 0.000000\n0.000000 0.000000 16.972427\nK Ti Cl\n4 16 44\ndirect\n0.250000 0.495774 0.760233 K\n0.250000 0.995774 0.739767 K\n0.750000 0.504226 0.239767 K\n0.750000 0.004226 0.260233 K\n0.250000 0.315852 0.349991 Ti\n0.250000 0.815852 0.150009 Ti\n0.750000 0.684148 0.650009 Ti\n0.750000 0.184148 0.849991 Ti\n0.035217 0.254061 0.492729 Ti\n0.464783 0.754061 0.007271 Ti\n0.535217 0.745939 0.507271 Ti\n0.964783 0.245939 0.992729 Ti\n0.964783 0.745939 0.507271 Ti\n0.535217 0.245939 0.992729 Ti\n0.464783 0.254061 0.492729 Ti\n0.035217 0.754061 0.007271 Ti\n0.250000 0.319085 0.156729 Ti\n0.250000 0.819085 0.343271 Ti\n0.750000 0.680915 0.843271 Ti\n0.750000 0.180915 0.656729 Ti\n0.250000 0.152556 0.411049 Cl\n0.250000 0.652556 0.088951 Cl\n0.750000 0.847444 0.588951 Cl\n0.750000 0.347444 0.911049 Cl\n0.250000 0.335622 0.582837 Cl\n0.250000 0.835622 0.917163 Cl\n0.750000 0.664378 0.417163 Cl\n0.750000 0.164378 0.082837 Cl\n0.998000 0.094965 0.916126 Cl\n0.502000 0.594965 0.583874 Cl\n0.498000 0.905035 0.083874 Cl\n0.002000 0.405035 0.416126 Cl\n0.002000 0.905035 0.083874 Cl\n0.498000 0.405035 0.416126 Cl\n0.502000 0.094965 0.916126 Cl\n0.998000 0.594965 0.583874 Cl\n0.250000 0.463748 0.250516 Cl\n0.250000 0.963748 0.249484 Cl\n0.750000 0.536252 0.749484 Cl\n0.750000 0.036252 0.750516 Cl\n0.011925 0.248582 0.250663 Cl\n0.488075 0.748582 0.249337 Cl\n0.511925 0.751418 0.749337 Cl\n0.988075 0.251418 0.750663 Cl\n0.988075 0.751418 0.749337 Cl\n0.511925 0.251418 0.750663 Cl\n0.488075 0.248582 0.250663 Cl\n0.011925 0.748582 0.249337 Cl\n0.250000 0.322023 0.921395 Cl\n0.250000 0.822023 0.578605 Cl\n0.750000 0.677977 0.078605 Cl\n0.750000 0.177977 0.421395 Cl\n0.250000 0.168962 0.073130 Cl\n0.250000 0.668962 0.426870 Cl\n0.750000 0.831038 0.926870 Cl\n0.750000 0.331038 0.573130 Cl\n0.005314 0.103011 0.581424 Cl\n0.494686 0.603011 0.918576 Cl\n0.505314 0.896989 0.418576 Cl\n0.994686 0.396989 0.081424 Cl\n0.994686 0.896989 0.418576 Cl\n0.505314 0.396989 0.081424 Cl\n0.494686 0.103011 0.581424 Cl\n0.005314 0.603011 0.918576 Cl\n",
"nsites": 64,
"nelements": 3,
"elements": [
"K",
"Ti",
"Cl"
],
"chemical_system": "Cl-K-Ti",
"density": 2.680785532488186,
"density_atomic": 0.04162523191525819,
"volume": 1537.5289711368573,
"volume_molar": 14.467524823068958,
"formula_full": "K4 Ti16 Cl44",
"formula_reduced": "KTi4Cl11",
"formula_anonymous": "AB4C11",
"energy": -342.27377206,
"energy_per_atom": -5.3480276884375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.25777206,
"band_gap": 0.1114999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0715183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.992000Z",
"spacegroup": 62
},
{
"id": "mp-541611",
"created_at": "2022-09-04T14:46:55.606945Z",
"structure_string": "La4 Ru6 O19\n1.0\n-4.545278 4.545278 4.545278\n4.545278 -4.545278 4.545278\n4.545278 4.545278 -4.545278\nLa Ru O\n4 6 19\ndirect\n0.000000 0.000000 0.319008 La\n0.000000 0.319008 0.000000 La\n0.680992 0.680992 0.680992 La\n0.319008 0.000000 0.000000 La\n0.362134 0.500000 0.862134 Ru\n0.862134 0.362134 0.500000 Ru\n0.500000 0.137866 0.637866 Ru\n0.137866 0.637866 0.500000 Ru\n0.500000 0.862134 0.362134 Ru\n0.637866 0.500000 0.137866 Ru\n0.326337 0.000000 0.326337 O\n0.326337 0.326337 0.000000 O\n0.000000 0.673663 0.673663 O\n0.673663 0.673663 0.000000 O\n0.000000 0.326337 0.326337 O\n0.673663 0.000000 0.673663 O\n0.000000 0.000000 0.000000 O\n0.358370 0.299890 0.626830 O\n0.058481 0.326940 0.700110 O\n0.731540 0.373170 0.673060 O\n0.373170 0.673060 0.731540 O\n0.268460 0.941519 0.641630 O\n0.626830 0.358370 0.299890 O\n0.299890 0.626830 0.358370 O\n0.700110 0.058481 0.326940 O\n0.941519 0.641630 0.268460 O\n0.673060 0.731540 0.373170 O\n0.641630 0.268460 0.941519 O\n0.326940 0.700110 0.058481 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"La",
"Ru",
"O"
],
"chemical_system": "La-O-Ru",
"density": 6.481130307486791,
"density_atomic": 0.07720699580974548,
"volume": 375.6136305505552,
"volume_molar": 7.799993636379584,
"formula_full": "La4 Ru6 O19",
"formula_reduced": "La4Ru6O19",
"formula_anonymous": "A4B6C19",
"energy": -236.64140212,
"energy_per_atom": -8.160048348965518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.58840212,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0197084,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.837000Z",
"spacegroup": 197
},
{
"id": "mp-21156",
"created_at": "2022-09-04T14:46:57.251779Z",
"structure_string": "Tb1 Pb3\n1.0\n4.901114 0.000000 0.000000\n0.000000 4.901114 0.000000\n0.000000 0.000000 4.901114\nTb Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tb",
"Pb"
],
"chemical_system": "Pb-Tb",
"density": 11.009096972540506,
"density_atomic": 0.03397626054402465,
"volume": 117.72925966402366,
"volume_molar": 17.72455433168352,
"formula_full": "Tb1 Pb3",
"formula_reduced": "TbPb3",
"formula_anonymous": "AB3",
"energy": -16.96161236,
"energy_per_atom": -4.24040309,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.96161236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049447,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.809000Z",
"spacegroup": 221
},
{
"id": "mp-662530",
"created_at": "2022-09-04T14:46:57.256369Z",
"structure_string": "K4 Ni4 P4 S16\n1.0\n8.411613 0.000000 0.000000\n0.000000 8.411613 0.000000\n0.000000 0.000000 10.958116\nK Ni P S\n4 4 4 16\ndirect\n0.000000 0.500000 0.250000 K\n0.500000 0.000000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.000000 0.500000 0.750000 K\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.249393 0.750607 0.500000 P\n0.750607 0.249393 0.500000 P\n0.250607 0.250607 0.000000 P\n0.749393 0.749393 0.000000 P\n0.262259 0.006188 0.000000 S\n0.993812 0.737741 0.000000 S\n0.506188 0.237741 0.500000 S\n0.006188 0.262259 0.000000 S\n0.493812 0.762259 0.500000 S\n0.865404 0.134596 0.640005 S\n0.737741 0.993812 0.000000 S\n0.365404 0.365404 0.140005 S\n0.237741 0.506188 0.500000 S\n0.865404 0.134596 0.359995 S\n0.762259 0.493812 0.500000 S\n0.365404 0.365404 0.859995 S\n0.634596 0.634596 0.859995 S\n0.634596 0.634596 0.140005 S\n0.134596 0.865404 0.359995 S\n0.134596 0.865404 0.640005 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Ni",
"P",
"S"
],
"chemical_system": "K-Ni-P-S",
"density": 2.201865449181975,
"density_atomic": 0.03611300024390496,
"volume": 775.3440536895229,
"volume_molar": 16.675825102668945,
"formula_full": "K4 Ni4 P4 S16",
"formula_reduced": "KNiPS4",
"formula_anonymous": "ABCD4",
"energy": -140.87238764,
"energy_per_atom": -5.031156701428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.82438764,
"band_gap": 0.5294000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007744,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.186000Z",
"spacegroup": 136
},
{
"id": "mp-568203",
"created_at": "2022-09-04T14:47:04.167151Z",
"structure_string": "K8 Th4 P12 Se36\n1.0\n7.977739 0.000000 0.000000\n0.000000 10.536452 0.000000\n0.000000 9.102792 20.845782\nK Th P Se\n8 4 12 36\ndirect\n0.087506 0.758348 0.500027 K\n0.601198 0.559396 0.677116 K\n0.912494 0.241652 0.499973 K\n0.412494 0.758348 0.000027 K\n0.398802 0.440604 0.322884 K\n0.587506 0.241652 0.999973 K\n0.898802 0.559396 0.177116 K\n0.101198 0.440604 0.822884 K\n0.093085 0.104273 0.145560 Th\n0.906915 0.895727 0.854440 Th\n0.593085 0.895727 0.354440 Th\n0.406915 0.104273 0.645560 Th\n0.623190 0.620471 0.841561 P\n0.376810 0.379529 0.158439 P\n0.388122 0.069989 0.486182 P\n0.888122 0.930011 0.013818 P\n0.586944 0.220235 0.193308 P\n0.413056 0.779765 0.806692 P\n0.123190 0.379529 0.658439 P\n0.086944 0.779765 0.306692 P\n0.611878 0.930011 0.513818 P\n0.876810 0.620471 0.341561 P\n0.913056 0.220235 0.693308 P\n0.111878 0.069989 0.986182 P\n0.323503 0.794021 0.712437 Se\n0.455498 0.019512 0.208704 Se\n0.213580 0.363129 0.568327 Se\n0.172254 0.278047 0.226103 Se\n0.469337 0.573151 0.157269 Se\n0.281920 0.706463 0.382646 Se\n0.804587 0.924488 0.106503 Se\n0.695413 0.924488 0.606503 Se\n0.823503 0.205979 0.787563 Se\n0.195413 0.075512 0.893497 Se\n0.672254 0.721953 0.273897 Se\n0.969337 0.426849 0.342731 Se\n0.793461 0.019552 0.433812 Se\n0.977356 0.737923 0.006274 Se\n0.522644 0.737923 0.506274 Se\n0.206539 0.980448 0.566188 Se\n0.176497 0.794021 0.212437 Se\n0.030663 0.573151 0.657269 Se\n0.286420 0.363129 0.068327 Se\n0.044502 0.019512 0.708704 Se\n0.022644 0.262077 0.993726 Se\n0.706539 0.019552 0.933812 Se\n0.304587 0.075512 0.393497 Se\n0.713580 0.636871 0.931673 Se\n0.327746 0.278047 0.726103 Se\n0.955498 0.980488 0.291296 Se\n0.827746 0.721953 0.773897 Se\n0.786420 0.636871 0.431673 Se\n0.544502 0.980488 0.791296 Se\n0.530663 0.426849 0.842731 Se\n0.676497 0.205979 0.287563 Se\n0.218080 0.706463 0.882646 Se\n0.293461 0.980448 0.066188 Se\n0.718080 0.293537 0.617354 Se\n0.477356 0.262077 0.493726 Se\n0.781920 0.293537 0.117354 Se\n",
"nsites": 60,
"nelements": 4,
"elements": [
"K",
"Th",
"P",
"Se"
],
"chemical_system": "K-P-Se-Th",
"density": 4.222039703722484,
"density_atomic": 0.03424197783744504,
"volume": 1752.2352325801546,
"volume_molar": 17.587012025381718,
"formula_full": "K8 Th4 P12 Se36",
"formula_reduced": "K2Th(PSe3)3",
"formula_anonymous": "AB2C3D9",
"energy": -291.33145464,
"energy_per_atom": -4.855524244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.33945464,
"band_gap": 1.5188,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0248558,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.902000Z",
"spacegroup": 14
}
]
}