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&page=12162",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12160",
"results": [
{
"id": "mp-1110570",
"created_at": "2022-09-04T14:45:18.874269Z",
"structure_string": "Na3 Ga1 F6\n1.0\n0.000000 4.097236 4.097236\n4.097236 0.000000 4.097236\n4.097236 4.097236 0.000000\nNa Ga F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.767021 0.232979 0.232979 F\n0.232979 0.232979 0.767021 F\n0.232979 0.767021 0.767021 F\n0.232979 0.767021 0.232979 F\n0.767021 0.232979 0.767021 F\n0.767021 0.767021 0.232979 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Ga",
"F"
],
"chemical_system": "F-Ga-Na",
"density": 3.0501536498639457,
"density_atomic": 0.07269374856219765,
"volume": 137.56341085428934,
"volume_molar": 8.284262235902423,
"formula_full": "Na3 Ga1 F6",
"formula_reduced": "Na3GaF6",
"formula_anonymous": "AB3C6",
"energy": -47.99837744,
"energy_per_atom": -4.7998377439999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.22637744,
"band_gap": 5.3573,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.367000Z",
"spacegroup": 225
},
{
"id": "mp-1093786",
"created_at": "2022-09-04T14:45:18.894180Z",
"structure_string": "V2 Fe1 Re1\n1.0\n-4.738625 5.580516 6.976799\n4.738625 -5.580516 6.976799\n4.738625 5.580516 -6.976799\nV Fe Re\n2 1 1\ndirect\n0.000000 0.270987 0.270987 V\n0.000000 0.729013 0.729013 V\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"V",
"Fe",
"Re"
],
"chemical_system": "Fe-Re-V",
"density": 0.7738959417672607,
"density_atomic": 0.0054202221891064065,
"volume": 737.977127217999,
"volume_molar": 111.10505344418044,
"formula_full": "V2 Fe1 Re1",
"formula_reduced": "V2FeRe",
"formula_anonymous": "ABC2",
"energy": -23.58214383,
"energy_per_atom": -5.8955359575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.58214383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9954217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.503000Z",
"spacegroup": 71
},
{
"id": "mp-1199421",
"created_at": "2022-09-04T14:45:19.314140Z",
"structure_string": "K4 U6 O20 F16\n1.0\n-4.244095 -7.212882 0.000000\n-4.244095 7.212882 0.000000\n0.000000 0.000000 -13.153639\nK U O F\n4 6 20 16\ndirect\n0.912561 0.922268 0.250000 K\n0.922268 0.912561 0.750000 K\n0.459595 0.199868 0.250000 K\n0.199868 0.459595 0.750000 K\n0.765872 0.172478 0.525217 U\n0.172478 0.765872 0.474783 U\n0.765872 0.172478 0.974783 U\n0.172478 0.765872 0.025217 U\n0.574707 0.574707 0.500000 U\n0.574707 0.574707 0.000000 U\n0.874747 0.172535 0.405222 O\n0.172535 0.874747 0.594778 O\n0.874747 0.172535 0.094778 O\n0.172535 0.874747 0.905222 O\n0.638763 0.159202 0.638187 O\n0.159202 0.638763 0.361813 O\n0.638763 0.159202 0.861813 O\n0.159202 0.638763 0.138187 O\n0.531043 0.612810 0.369748 O\n0.612810 0.531043 0.630252 O\n0.531043 0.612810 0.130252 O\n0.612810 0.531043 0.869748 O\n0.285772 0.285772 0.500000 O\n0.285772 0.285772 0.000000 O\n0.186803 0.330710 0.250000 O\n0.330710 0.186803 0.750000 O\n0.829024 0.539709 0.250000 O\n0.539709 0.829024 0.750000 O\n0.583636 0.936520 0.250000 O\n0.936520 0.583636 0.750000 O\n0.614743 0.333172 0.449319 F\n0.333172 0.614743 0.550681 F\n0.614743 0.333172 0.050681 F\n0.333172 0.614743 0.949319 F\n0.483656 0.959974 0.454066 F\n0.959974 0.483656 0.545934 F\n0.483656 0.959974 0.045934 F\n0.959974 0.483656 0.954066 F\n0.988189 0.193738 0.623055 F\n0.193738 0.988189 0.376945 F\n0.988189 0.193738 0.876945 F\n0.193738 0.988189 0.123055 F\n0.712472 0.873779 0.552700 F\n0.873779 0.712472 0.447300 F\n0.712472 0.873779 0.947300 F\n0.873779 0.712472 0.052700 F\n",
"nsites": 46,
"nelements": 4,
"elements": [
"K",
"U",
"O",
"F"
],
"chemical_system": "F-K-O-U",
"density": 4.5538884433567075,
"density_atomic": 0.05711997300624918,
"volume": 805.3225094305874,
"volume_molar": 10.542968497798748,
"formula_full": "K4 U6 O20 F16",
"formula_reduced": "K2U3(O5F4)2",
"formula_anonymous": "A2B3C8D10",
"energy": -321.00605587,
"energy_per_atom": -6.978392518913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.87405587,
"band_gap": 0.4157,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9999959,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.461000Z",
"spacegroup": 40
},
{
"id": "mp-1360376",
"created_at": "2022-09-04T14:45:19.333725Z",
"structure_string": "Li3 Mn4 P6 O24\n1.0\n8.354772 0.000000 0.000000\n-4.088035 7.411217 0.000000\n-0.122388 -4.818453 7.021662\nLi Mn P O\n3 4 6 24\ndirect\n0.494632 0.486967 0.492756 Li\n0.606717 0.849195 0.640249 Li\n0.497613 0.999363 0.015813 Li\n0.784260 0.860724 0.856452 Mn\n0.209862 0.635828 0.649182 Mn\n0.783530 0.364673 0.353448 Mn\n0.219172 0.138031 0.145539 Mn\n0.281269 0.541401 0.971292 P\n0.016084 0.256528 0.528509 P\n0.710814 0.967336 0.251132 P\n0.293387 0.039598 0.751490 P\n0.983535 0.747351 0.462495 P\n0.711864 0.453332 0.034444 P\n0.076898 0.004266 0.795714 O\n0.701250 0.617509 0.978246 O\n0.926852 0.472095 0.884818 O\n0.189777 0.421393 0.552036 O\n0.473813 0.741330 0.937144 O\n0.822065 0.084490 0.719513 O\n0.533602 0.779334 0.434564 O\n0.319017 0.060596 0.919013 O\n0.698182 0.135899 0.297442 O\n0.678218 0.444729 0.230956 O\n0.095928 0.689483 0.526874 O\n0.842725 0.805709 0.603696 O\n0.151059 0.197431 0.376486 O\n0.900833 0.320924 0.477113 O\n0.321014 0.559086 0.769618 O\n0.320026 0.873316 0.707779 O\n0.669893 0.939350 0.096858 O\n0.477887 0.232049 0.579817 O\n0.180987 0.912542 0.265483 O\n0.527371 0.256945 0.054602 O\n0.813939 0.580124 0.438278 O\n0.070687 0.525072 0.120790 O\n0.294822 0.375822 0.018131 O\n0.928344 0.993662 0.201134 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0951825901668375,
"density_atomic": 0.0851015895065201,
"volume": 434.7744879332157,
"volume_molar": 7.07641395997499,
"formula_full": "Li3 Mn4 P6 O24",
"formula_reduced": "Li3Mn4(PO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -149.82504098,
"energy_per_atom": -4.0493254318918925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.28904098,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.8128075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.706000Z",
"spacegroup": 1
},
{
"id": "mp-1214185",
"created_at": "2022-09-04T14:45:19.346417Z",
"structure_string": "C32 Cl12 F8\n1.0\n4.930364 0.000000 0.000000\n0.000000 11.162045 0.000000\n0.000000 6.359896 14.282512\nC Cl F\n32 12 8\ndirect\n0.988626 0.816434 0.031920 C\n0.011374 0.183566 0.968080 C\n0.488626 0.183566 0.468080 C\n0.511374 0.816434 0.531920 C\n0.327390 0.858532 0.132317 C\n0.672610 0.141468 0.867683 C\n0.827390 0.141468 0.367683 C\n0.172610 0.858532 0.632317 C\n0.272301 0.997338 0.087882 C\n0.727699 0.002662 0.912118 C\n0.772301 0.002662 0.412118 C\n0.227699 0.997338 0.587882 C\n0.570487 0.954604 0.485835 C\n0.429513 0.045396 0.514165 C\n0.070487 0.045396 0.014165 C\n0.929513 0.954604 0.985835 C\n0.851706 0.775654 0.431332 C\n0.148294 0.224346 0.568668 C\n0.351706 0.224346 0.068668 C\n0.648294 0.775654 0.931332 C\n0.188509 0.771367 0.106155 C\n0.811491 0.228633 0.893845 C\n0.688509 0.228633 0.393845 C\n0.311491 0.771367 0.606155 C\n0.843016 0.731157 0.002290 C\n0.156984 0.268843 0.997710 C\n0.343016 0.268843 0.497710 C\n0.656984 0.731157 0.502290 C\n0.905600 0.909210 0.387771 C\n0.094400 0.090790 0.612229 C\n0.405600 0.090790 0.112229 C\n0.594400 0.909210 0.887771 C\n0.760828 0.393029 0.334688 Cl\n0.239172 0.606971 0.665312 Cl\n0.260828 0.606971 0.165312 Cl\n0.739172 0.393029 0.834688 Cl\n0.525147 0.332537 0.100458 Cl\n0.474853 0.667463 0.899542 Cl\n0.025147 0.667463 0.399542 Cl\n0.974853 0.332537 0.600458 Cl\n0.568997 0.796080 0.219007 Cl\n0.431003 0.203920 0.780993 Cl\n0.068997 0.203920 0.280993 Cl\n0.931003 0.796080 0.719007 Cl\n0.097661 0.943895 0.320060 F\n0.902339 0.056105 0.679940 F\n0.597661 0.056105 0.179940 F\n0.402339 0.943895 0.820060 F\n0.882355 0.600591 0.041278 F\n0.117645 0.399409 0.958722 F\n0.382355 0.399409 0.458722 F\n0.617645 0.600591 0.541278 F\n",
"nsites": 52,
"nelements": 3,
"elements": [
"C",
"Cl",
"F"
],
"chemical_system": "C-Cl-F",
"density": 2.031846981333064,
"density_atomic": 0.06615702896327978,
"volume": 786.0086949923705,
"volume_molar": 9.102798076592235,
"formula_full": "C32 Cl12 F8",
"formula_reduced": "C8Cl3F2",
"formula_anonymous": "A2B3C8",
"energy": -355.54467619,
"energy_per_atom": -6.8373976190384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.48067619,
"band_gap": 2.1547,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002892,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.920000Z",
"spacegroup": 14
},
{
"id": "mp-768497",
"created_at": "2022-09-04T14:45:19.350642Z",
"structure_string": "Li6 Mn12 P12 O48\n1.0\n8.670332 0.000000 0.000000\n-2.262214 8.805291 0.000000\n-2.091263 -3.976042 11.726275\nLi Mn P O\n6 12 12 48\ndirect\n0.495767 0.245558 0.745778 Li\n0.500000 0.000000 0.500000 Li\n0.006952 0.129462 0.147368 Li\n0.504233 0.754442 0.254222 Li\n0.500000 0.500000 0.000000 Li\n0.993048 0.870538 0.852632 Li\n0.614135 0.645081 0.710493 Mn\n0.262646 0.245480 0.508359 Mn\n0.932147 0.236687 0.617131 Mn\n0.067853 0.763313 0.382869 Mn\n0.385865 0.354919 0.289507 Mn\n0.737354 0.754520 0.491641 Mn\n0.273719 0.739592 0.009817 Mn\n0.624222 0.148259 0.213709 Mn\n0.936661 0.736579 0.121419 Mn\n0.063339 0.263421 0.878581 Mn\n0.726281 0.260408 0.990183 Mn\n0.375778 0.851741 0.786291 Mn\n0.126767 0.991037 0.643289 P\n0.349049 0.633030 0.499256 P\n0.708889 0.020501 0.729374 P\n0.650951 0.366970 0.500744 P\n0.129546 0.484283 0.141531 P\n0.291111 0.979499 0.270626 P\n0.710270 0.521114 0.229481 P\n0.873233 0.008963 0.356711 P\n0.340533 0.126607 0.000797 P\n0.289730 0.478886 0.770519 P\n0.659467 0.873393 0.999203 P\n0.870454 0.515717 0.858469 P\n0.037806 0.113649 0.699519 O\n0.408072 0.677707 0.633869 O\n0.170486 0.383239 0.651580 O\n0.168926 0.909831 0.732127 O\n0.180642 0.659527 0.471213 O\n0.536670 0.021454 0.745507 O\n0.278693 0.084162 0.613191 O\n0.478960 0.739522 0.458446 O\n0.000791 0.134092 0.464456 O\n0.670547 0.547736 0.551566 O\n0.329453 0.452264 0.448434 O\n0.521040 0.260478 0.541554 O\n0.725166 0.099978 0.634011 O\n0.046976 0.604477 0.205773 O\n0.736938 0.853617 0.685290 O\n0.819358 0.340473 0.528787 O\n0.177823 0.379749 0.214498 O\n0.263062 0.146383 0.314710 O\n0.829514 0.616761 0.348420 O\n0.591928 0.322293 0.366131 O\n0.274834 0.900022 0.365989 O\n0.534103 0.520266 0.244896 O\n0.279778 0.580128 0.111310 O\n0.004437 0.638243 0.964583 O\n0.999209 0.865908 0.535544 O\n0.721307 0.915838 0.386809 O\n0.463330 0.978546 0.254493 O\n0.725846 0.602095 0.134288 O\n0.397305 0.177100 0.132660 O\n0.167939 0.885019 0.151487 O\n0.731557 0.355274 0.180700 O\n0.831074 0.090169 0.267873 O\n0.161065 0.136010 0.965277 O\n0.268443 0.644726 0.819300 O\n0.962194 0.886351 0.300481 O\n0.274154 0.397905 0.865712 O\n0.463897 0.234178 0.956227 O\n0.675562 0.054394 0.048539 O\n0.324438 0.945606 0.951461 O\n0.995563 0.361757 0.035417 O\n0.536103 0.765822 0.043773 O\n0.720222 0.419872 0.888690 O\n0.465897 0.479734 0.755104 O\n0.838935 0.863990 0.034723 O\n0.822177 0.620251 0.785502 O\n0.832061 0.114981 0.848513 O\n0.602695 0.822900 0.867340 O\n0.953024 0.395523 0.794227 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.413966835639767,
"density_atomic": 0.08712746674728768,
"volume": 895.240076544842,
"volume_molar": 6.911874044802837,
"formula_full": "Li6 Mn12 P12 O48",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -620.53132295,
"energy_per_atom": -7.955529781410257,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.53932295,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.751000Z",
"spacegroup": 2
},
{
"id": "mp-1225453",
"created_at": "2022-09-04T14:45:17.073946Z",
"structure_string": "Er14 Ag51\n1.0\n6.362387 -11.019978 0.000000\n6.362387 11.019978 0.000000\n0.000000 0.000000 9.349940\nEr Ag\n14 51\ndirect\n0.467331 0.329550 0.500000 Er\n0.862220 0.532669 0.500000 Er\n0.670450 0.137780 0.500000 Er\n0.532725 0.671652 0.500000 Er\n0.138927 0.467275 0.500000 Er\n0.328348 0.861073 0.500000 Er\n0.112879 0.727023 0.000000 Er\n0.614143 0.887121 0.000000 Er\n0.272977 0.385857 0.000000 Er\n0.883075 0.283426 0.000000 Er\n0.400351 0.116925 0.000000 Er\n0.716574 0.599649 0.000000 Er\n0.000000 0.000000 0.691621 Er\n0.000000 0.000000 0.308379 Er\n0.492761 0.377856 0.848223 Ag\n0.885095 0.507239 0.848223 Ag\n0.622144 0.114905 0.848223 Ag\n0.505134 0.620736 0.848739 Ag\n0.115602 0.494866 0.848739 Ag\n0.379264 0.884398 0.848739 Ag\n0.505134 0.620736 0.151261 Ag\n0.115602 0.494866 0.151261 Ag\n0.379264 0.884398 0.151261 Ag\n0.492761 0.377856 0.151777 Ag\n0.885095 0.507239 0.151777 Ag\n0.622144 0.114905 0.151777 Ag\n0.059371 0.821702 0.500000 Ag\n0.762331 0.940629 0.500000 Ag\n0.178298 0.237669 0.500000 Ag\n0.939806 0.178324 0.500000 Ag\n0.238518 0.060194 0.500000 Ag\n0.821676 0.761482 0.500000 Ag\n0.666667 0.333333 0.000000 Ag\n0.333333 0.666667 0.000000 Ag\n0.105069 0.665687 0.667128 Ag\n0.560618 0.894931 0.667128 Ag\n0.334313 0.439382 0.667128 Ag\n0.894403 0.334951 0.666624 Ag\n0.440548 0.105597 0.666624 Ag\n0.665049 0.559452 0.666624 Ag\n0.894403 0.334951 0.333376 Ag\n0.440548 0.105597 0.333376 Ag\n0.665049 0.559452 0.333376 Ag\n0.105069 0.665687 0.332872 Ag\n0.560618 0.894931 0.332872 Ag\n0.334313 0.439382 0.332872 Ag\n0.191400 0.922903 0.761750 Ag\n0.731503 0.808600 0.761750 Ag\n0.077097 0.268497 0.761750 Ag\n0.810502 0.074023 0.768252 Ag\n0.263521 0.189498 0.768252 Ag\n0.925977 0.736479 0.768252 Ag\n0.810502 0.074023 0.231748 Ag\n0.263521 0.189498 0.231748 Ag\n0.925977 0.736479 0.231748 Ag\n0.191400 0.922903 0.238250 Ag\n0.731503 0.808600 0.238250 Ag\n0.077097 0.268497 0.238250 Ag\n0.666667 0.333333 0.694591 Ag\n0.333333 0.666667 0.694790 Ag\n0.333333 0.666667 0.305210 Ag\n0.666667 0.333333 0.305409 Ag\n0.135450 0.020336 0.000000 Ag\n0.884886 0.864550 0.000000 Ag\n0.979664 0.115114 0.000000 Ag\n",
"nsites": 65,
"nelements": 2,
"elements": [
"Er",
"Ag"
],
"chemical_system": "Ag-Er",
"density": 9.933135926825262,
"density_atomic": 0.04957625619620276,
"volume": 1311.1115075482162,
"volume_molar": 12.14722777001717,
"formula_full": "Er14 Ag51",
"formula_reduced": "Er14Ag51",
"formula_anonymous": "A14B51",
"energy": -223.70295752,
"energy_per_atom": -3.441583961846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.70295752,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4477651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.535000Z",
"spacegroup": 174
},
{
"id": "mp-1219649",
"created_at": "2022-09-04T14:45:17.095874Z",
"structure_string": "Rb2 W1 O2 F4\n1.0\n3.069767 5.334840 0.000000\n-3.069767 5.334840 0.000000\n0.000000 0.172250 4.976755\nRb W O F\n2 1 2 4\ndirect\n0.328972 0.328972 0.313907 Rb\n0.671028 0.671028 0.686093 Rb\n0.000000 0.000000 0.000000 W\n0.145022 0.145022 0.786840 O\n0.854978 0.854978 0.213160 O\n0.696003 0.157539 0.779006 F\n0.157539 0.696003 0.779006 F\n0.303997 0.842461 0.220994 F\n0.842461 0.303997 0.220994 F\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Rb",
"W",
"O",
"F"
],
"chemical_system": "F-O-Rb-W",
"density": 4.714214731791473,
"density_atomic": 0.055212757842048245,
"volume": 163.0058043060818,
"volume_molar": 10.90715442475821,
"formula_full": "Rb2 W1 O2 F4",
"formula_reduced": "Rb2W(OF2)2",
"formula_anonymous": "AB2C2D4",
"energy": -56.60756604,
"energy_per_atom": -6.2897295600000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.94756604,
"band_gap": 3.1963,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.241000Z",
"spacegroup": 12
},
{
"id": "mp-1208701",
"created_at": "2022-09-04T14:45:17.110428Z",
"structure_string": "Sr12 Lu8 O48\n1.0\n-7.261080 7.261080 7.261080\n7.261080 -7.261080 7.261080\n7.261080 7.261080 -7.261080\nSr Lu O\n12 8 48\ndirect\n0.250000 0.375000 0.125000 Sr\n0.750000 0.625000 0.875000 Sr\n0.750000 0.125000 0.375000 Sr\n0.125000 0.250000 0.375000 Sr\n0.375000 0.750000 0.125000 Sr\n0.250000 0.875000 0.625000 Sr\n0.875000 0.750000 0.625000 Sr\n0.625000 0.250000 0.875000 Sr\n0.375000 0.125000 0.250000 Sr\n0.625000 0.875000 0.750000 Sr\n0.125000 0.375000 0.750000 Sr\n0.875000 0.625000 0.250000 Sr\n0.000000 0.000000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.435999 0.369268 0.299845 O\n0.564001 0.630732 0.700155 O\n0.569423 0.136153 0.200155 O\n0.930577 0.130732 0.566730 O\n0.299845 0.435999 0.369268 O\n0.363847 0.930577 0.299845 O\n0.430577 0.863847 0.799845 O\n0.069423 0.869268 0.433270 O\n0.700155 0.564001 0.630732 O\n0.636153 0.069423 0.700155 O\n0.064001 0.363847 0.933270 O\n0.200155 0.569423 0.136153 O\n0.130732 0.064001 0.200155 O\n0.935999 0.636153 0.066730 O\n0.799845 0.430577 0.863847 O\n0.869268 0.935999 0.799845 O\n0.566730 0.930577 0.130732 O\n0.136153 0.435999 0.566730 O\n0.433270 0.069423 0.869268 O\n0.863847 0.564001 0.433270 O\n0.933270 0.064001 0.363847 O\n0.369268 0.569423 0.933270 O\n0.066730 0.935999 0.636153 O\n0.630732 0.430577 0.066730 O\n0.369268 0.299845 0.435999 O\n0.569423 0.933270 0.369268 O\n0.630732 0.700155 0.564001 O\n0.430577 0.066730 0.630732 O\n0.130732 0.566730 0.930577 O\n0.064001 0.200155 0.130732 O\n0.869268 0.433270 0.069423 O\n0.935999 0.799845 0.869268 O\n0.363847 0.933270 0.064001 O\n0.930577 0.299845 0.363847 O\n0.636153 0.066730 0.935999 O\n0.069423 0.700155 0.636153 O\n0.136153 0.200155 0.569423 O\n0.435999 0.566730 0.136153 O\n0.863847 0.799845 0.430577 O\n0.564001 0.433270 0.863847 O\n0.299845 0.363847 0.930577 O\n0.700155 0.636153 0.069423 O\n0.200155 0.130732 0.064001 O\n0.799845 0.869268 0.935999 O\n0.933270 0.369268 0.569423 O\n0.066730 0.630732 0.430577 O\n0.566730 0.136153 0.435999 O\n0.433270 0.863847 0.564001 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Sr",
"Lu",
"O"
],
"chemical_system": "Lu-O-Sr",
"density": 3.4908105267698923,
"density_atomic": 0.0444063682731089,
"volume": 1531.3118961178068,
"volume_molar": 13.561434979241074,
"formula_full": "Sr12 Lu8 O48",
"formula_reduced": "Sr3Lu2O12",
"formula_anonymous": "A2B3C12",
"energy": -418.41268608,
"energy_per_atom": -6.153127736470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.43668608,
"band_gap": 0.0815999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.0034091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.142000Z",
"spacegroup": 230
},
{
"id": "mp-1187888",
"created_at": "2022-09-04T14:45:17.199570Z",
"structure_string": "Y4 Se4 F4\n1.0\n4.125111 0.000000 0.000000\n0.000000 5.639548 0.000000\n0.000000 0.000000 11.601696\nY Se F\n4 4 4\ndirect\n0.750000 0.985971 0.353603 Y\n0.750000 0.514029 0.853603 Y\n0.250000 0.485971 0.146397 Y\n0.250000 0.014029 0.646397 Y\n0.750000 0.486427 0.330424 Se\n0.750000 0.013573 0.830424 Se\n0.250000 0.986427 0.169576 Se\n0.250000 0.513573 0.669576 Se\n0.750000 0.479353 0.057455 F\n0.750000 0.020647 0.557455 F\n0.250000 0.520647 0.942545 F\n0.250000 0.979353 0.442545 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Y",
"Se",
"F"
],
"chemical_system": "F-Se-Y",
"density": 4.598687519464648,
"density_atomic": 0.04446106158153386,
"volume": 269.89908862149156,
"volume_molar": 13.544752522286139,
"formula_full": "Y4 Se4 F4",
"formula_reduced": "YSeF",
"formula_anonymous": "ABC",
"energy": -85.50666857,
"energy_per_atom": -7.1255557141666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.77066857,
"band_gap": 2.4302,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.082000Z",
"spacegroup": 62
},
{
"id": "mp-1080191",
"created_at": "2022-09-04T14:45:17.207201Z",
"structure_string": "Pd3 N2\n1.0\n2.953219 0.000000 0.000000\n0.000000 2.953219 0.000000\n0.000000 0.000000 7.369770\nPd N\n3 2\ndirect\n0.500000 0.500000 0.315996 Pd\n0.500000 0.500000 0.684004 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.726092 N\n0.000000 0.000000 0.273908 N\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Pd",
"N"
],
"chemical_system": "N-Pd",
"density": 8.971713044183142,
"density_atomic": 0.07779017746402435,
"volume": 64.27546719908631,
"volume_molar": 7.741518217753214,
"formula_full": "Pd3 N2",
"formula_reduced": "Pd3N2",
"formula_anonymous": "A2B3",
"energy": -29.541709410000003,
"energy_per_atom": -5.908341882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.81970941,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.084000Z",
"spacegroup": 123
},
{
"id": "mp-1204965",
"created_at": "2022-09-04T14:45:17.225031Z",
"structure_string": "Ba28 Ge24\n1.0\n8.201472 0.000000 0.000000\n0.000000 9.095072 0.000000\n0.000000 0.000000 24.946440\nBa Ge\n28 24\ndirect\n0.536328 0.317573 0.161573 Ba\n0.036328 0.182427 0.338427 Ba\n0.463672 0.682427 0.661573 Ba\n0.963672 0.817573 0.838427 Ba\n0.463672 0.682427 0.838427 Ba\n0.963672 0.817573 0.661573 Ba\n0.536328 0.317573 0.338427 Ba\n0.036328 0.182427 0.161573 Ba\n0.623285 0.184460 0.639599 Ba\n0.123285 0.315540 0.860401 Ba\n0.376715 0.815540 0.139599 Ba\n0.876715 0.684460 0.360401 Ba\n0.376715 0.815540 0.360401 Ba\n0.876715 0.684460 0.139599 Ba\n0.623285 0.184460 0.860401 Ba\n0.123285 0.315540 0.639599 Ba\n0.844612 0.323628 0.019154 Ba\n0.344612 0.176372 0.480846 Ba\n0.155388 0.676372 0.519154 Ba\n0.655388 0.823628 0.980846 Ba\n0.155388 0.676372 0.980846 Ba\n0.655388 0.823628 0.519154 Ba\n0.844612 0.323628 0.480846 Ba\n0.344612 0.176372 0.019154 Ba\n0.790020 0.467999 0.750000 Ba\n0.290020 0.032001 0.750000 Ba\n0.209980 0.532001 0.250000 Ba\n0.709980 0.967999 0.250000 Ba\n0.505595 0.465287 0.550562 Ge\n0.005595 0.034713 0.949438 Ge\n0.494405 0.534713 0.050562 Ge\n0.994405 0.965287 0.449438 Ge\n0.494405 0.534713 0.449438 Ge\n0.994405 0.965287 0.050562 Ge\n0.505595 0.465287 0.949438 Ge\n0.005595 0.034713 0.550562 Ge\n0.711062 0.025127 0.095220 Ge\n0.211062 0.474873 0.404780 Ge\n0.288938 0.974873 0.595220 Ge\n0.788938 0.525127 0.904780 Ge\n0.288938 0.974873 0.904780 Ge\n0.788938 0.525127 0.595220 Ge\n0.711062 0.025127 0.404780 Ge\n0.211062 0.474873 0.095220 Ge\n0.669843 0.915979 0.750000 Ge\n0.169843 0.584021 0.750000 Ge\n0.330157 0.084021 0.250000 Ge\n0.830157 0.415979 0.250000 Ge\n0.888904 0.112761 0.750000 Ge\n0.388904 0.387239 0.750000 Ge\n0.111096 0.887239 0.250000 Ge\n0.611096 0.612761 0.250000 Ge\n",
"nsites": 52,
"nelements": 2,
"elements": [
"Ba",
"Ge"
],
"chemical_system": "Ba-Ge",
"density": 4.986996576276802,
"density_atomic": 0.027944530512974963,
"volume": 1860.8292587293893,
"volume_molar": 21.550337935374692,
"formula_full": "Ba28 Ge24",
"formula_reduced": "Ba7Ge6",
"formula_anonymous": "A6B7",
"energy": -191.17650388,
"energy_per_atom": -3.676471228461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.17650388,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.681000Z",
"spacegroup": 62
}
]
}