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=-elements&page=12102",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=12100",
"results": [
{
"id": "mp-2018",
"created_at": "2022-09-04T14:42:19.563545Z",
"structure_string": "Al1 Fe3\n1.0\n0.000000 2.872624 2.872624\n2.872624 0.000000 2.872624\n2.872624 2.872624 0.000000\nAl Fe\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Fe\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Al",
"Fe"
],
"chemical_system": "Al-Fe",
"density": 6.813013991727598,
"density_atomic": 0.08437108652562007,
"volume": 47.40960635590917,
"volume_molar": 7.137683071286892,
"formula_full": "Al1 Fe3",
"formula_reduced": "AlFe3",
"formula_anonymous": "AB3",
"energy": -29.94388726,
"energy_per_atom": -7.485971815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.94388726,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8663171,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.690000Z",
"spacegroup": 225
},
{
"id": "mp-985579",
"created_at": "2022-09-04T14:39:21.902462Z",
"structure_string": "Al1 Fe2\n1.0\n2.067461 -3.580948 0.000000\n2.067461 3.580948 0.000000\n0.000000 0.000000 2.552202\nAl Fe\n1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.500000 Fe\n0.333333 0.666667 0.500000 Fe\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Al",
"Fe"
],
"chemical_system": "Al-Fe",
"density": 6.093348966420929,
"density_atomic": 0.0793854432396159,
"volume": 37.79030358178945,
"volume_molar": 7.58595091775561,
"formula_full": "Al1 Fe2",
"formula_reduced": "AlFe2",
"formula_anonymous": "AB2",
"energy": -21.10963092,
"energy_per_atom": -7.0365436400000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.10963092,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.477797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.997000Z",
"spacegroup": 191
},
{
"id": "mp-1245145",
"created_at": "2022-09-04T14:44:58.417590Z",
"structure_string": "Al25 F75\n1.0\n10.205417 0.107018 0.147715\n0.116055 10.744038 -0.094039\n0.155933 -0.100554 11.066943\nAl F\n25 75\ndirect\n0.685758 0.919213 0.128649 Al\n0.256196 0.256095 0.964041 Al\n0.922465 0.592624 0.939109 Al\n0.609445 0.071769 0.425700 Al\n0.049265 0.415211 0.407497 Al\n0.131339 0.256645 0.738613 Al\n0.702383 0.234893 0.080224 Al\n0.311571 0.617745 0.326492 Al\n0.022371 0.620663 0.650462 Al\n0.125083 0.917043 0.276800 Al\n0.900698 0.913618 0.693050 Al\n0.553795 0.198918 0.785052 Al\n0.008201 0.905692 0.991879 Al\n0.346798 0.706751 0.633398 Al\n0.632218 0.607477 0.360714 Al\n0.204166 0.984819 0.578130 Al\n0.830037 0.230226 0.604777 Al\n0.976620 0.198122 0.153317 Al\n0.594531 0.716577 0.968797 Al\n0.581568 0.468767 0.648153 Al\n0.412365 0.091793 0.200098 Al\n0.913992 0.716279 0.439450 Al\n0.387679 0.323192 0.415723 Al\n0.549742 0.880373 0.703596 Al\n0.357964 0.570834 0.009024 Al\n0.032260 0.070855 0.257082 F\n0.147363 0.356539 0.875867 F\n0.534906 0.021101 0.790149 F\n0.509788 0.962607 0.137538 F\n0.751373 0.721695 0.373953 F\n0.616835 0.203971 0.936092 F\n0.356395 0.034920 0.595403 F\n0.097383 0.860703 0.130371 F\n0.752444 0.145203 0.476837 F\n0.895088 0.069864 0.634078 F\n0.523463 0.186587 0.632787 F\n0.538519 0.230176 0.408937 F\n0.373839 0.832705 0.743819 F\n0.271114 0.994683 0.224067 F\n0.856041 0.875766 0.102579 F\n0.992432 0.063648 0.044759 F\n0.422759 0.739182 0.011587 F\n0.062145 0.480987 0.563603 F\n0.327412 0.620016 0.488018 F\n0.610675 0.562499 0.507343 F\n0.948887 0.754208 0.729531 F\n0.068503 0.704495 0.510831 F\n0.598590 0.967944 0.543369 F\n0.688726 0.486419 0.282985 F\n0.212076 0.333177 0.441749 F\n0.943597 0.298481 0.486499 F\n0.023613 0.326078 0.271582 F\n0.641239 0.750083 0.140614 F\n0.575619 0.751985 0.812729 F\n0.961327 0.284925 0.712607 F\n0.720898 0.362604 0.585057 F\n0.388114 0.223980 0.854090 F\n0.128492 0.250426 0.082046 F\n0.151403 0.908147 0.912067 F\n0.078987 0.924771 0.669098 F\n0.339063 0.222021 0.290013 F\n0.136434 0.138512 0.617032 F\n0.985976 0.816791 0.326935 F\n0.324119 0.593167 0.164999 F\n0.227546 0.601398 0.926874 F\n0.693565 0.978078 0.295624 F\n0.908347 0.947642 0.855032 F\n0.813296 0.209390 0.222739 F\n0.875381 0.259812 0.028198 F\n0.235987 0.770257 0.308744 F\n0.757395 0.638991 0.948516 F\n0.454378 0.396314 0.544111 F\n0.690961 0.551113 0.728427 F\n0.463190 0.029515 0.350982 F\n0.731539 0.195393 0.738216 F\n0.546899 0.368934 0.770835 F\n0.406333 0.458746 0.328862 F\n0.484660 0.679330 0.322466 F\n0.728160 0.888829 0.710209 F\n0.554389 0.189518 0.176825 F\n0.527273 0.555243 0.966265 F\n0.166764 0.527520 0.334763 F\n0.937603 0.551505 0.372249 F\n0.167907 0.145743 0.852438 F\n0.729176 0.066447 0.071453 F\n0.659962 0.386367 0.080758 F\n0.879579 0.857592 0.532261 F\n0.512950 0.767647 0.584842 F\n0.863903 0.625302 0.571100 F\n0.334776 0.399927 0.019394 F\n0.267602 0.828888 0.549817 F\n0.245472 0.341307 0.668993 F\n0.972239 0.541255 0.792306 F\n0.654972 0.873099 0.971876 F\n0.987384 0.736688 0.960556 F\n0.343955 0.146959 0.061124 F\n0.963471 0.499951 0.049201 F\n0.435257 0.575934 0.691920 F\n0.189259 0.650568 0.693045 F\n0.143913 0.979971 0.429314 F\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 2.874059209225793,
"density_atomic": 0.08244181627653588,
"volume": 1212.9766727187139,
"volume_molar": 7.304716261708546,
"formula_full": "Al25 F75",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -606.7788792399999,
"energy_per_atom": -6.067788792399999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -572.12887924,
"band_gap": 5.4932,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.679000Z",
"spacegroup": 1
},
{
"id": "mp-1103295",
"created_at": "2022-09-04T14:42:40.582303Z",
"structure_string": "Al3 F9\n1.0\n2.559727 -4.433577 0.000000\n2.559727 4.433577 0.000000\n0.000000 0.000000 6.349509\nAl F\n3 9\ndirect\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.333494 Al\n0.333333 0.666667 0.666506 Al\n0.000000 0.476483 0.500000 F\n0.476483 0.000000 0.500000 F\n0.523517 0.523517 0.500000 F\n0.174796 0.333476 0.833344 F\n0.158680 0.825204 0.833344 F\n0.666524 0.841320 0.833344 F\n0.825204 0.158680 0.166656 F\n0.333476 0.174796 0.166656 F\n0.841320 0.666524 0.166656 F\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 2.9027615524389265,
"density_atomic": 0.08326513727781777,
"volume": 144.11793929987138,
"volume_molar": 7.232487637541344,
"formula_full": "Al3 F9",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -74.84962482,
"energy_per_atom": -6.237468735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.69162482,
"band_gap": 7.4257,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.131000Z",
"spacegroup": 150
},
{
"id": "mp-1182902",
"created_at": "2022-09-04T14:47:23.779223Z",
"structure_string": "Al2 F6\n1.0\n3.628018 0.000000 0.000000\n0.223884 5.188453 0.000000\n0.174539 2.402588 5.339165\nAl F\n2 6\ndirect\n0.000132 0.360115 0.266053 Al\n0.999868 0.639885 0.733947 Al\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n0.499580 0.644948 0.729146 F\n0.500420 0.355052 0.270854 F\n0.981275 0.721036 0.009652 F\n0.018725 0.278964 0.990348 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 2.7749648366108435,
"density_atomic": 0.07959931392483208,
"volume": 100.50337880493078,
"volume_molar": 7.565568675236172,
"formula_full": "Al2 F6",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -49.59059097,
"energy_per_atom": -6.19882387125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.81859097,
"band_gap": 7.4904,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.348000Z",
"spacegroup": 2
},
{
"id": "mp-1323",
"created_at": "2022-09-04T14:42:50.672213Z",
"structure_string": "Al16 F48\n1.0\n10.326584 0.000000 0.000000\n0.000000 10.326584 0.000000\n0.000000 0.000000 7.275787\nAl F\n16 48\ndirect\n0.500000 0.336444 0.671597 Al\n0.500000 0.663556 0.671597 Al\n0.163556 0.000000 0.671597 Al\n0.836444 0.000000 0.671597 Al\n0.336444 0.500000 0.328403 Al\n0.000000 0.163556 0.328403 Al\n0.000000 0.836444 0.328403 Al\n0.663556 0.500000 0.328403 Al\n0.500000 0.000000 0.587734 Al\n0.000000 0.500000 0.412266 Al\n0.500000 0.000000 0.090699 Al\n0.000000 0.500000 0.909301 Al\n0.250000 0.750000 0.000000 Al\n0.250000 0.250000 0.000000 Al\n0.750000 0.750000 0.000000 Al\n0.750000 0.250000 0.000000 Al\n0.500000 0.500000 0.755063 F\n0.000000 0.000000 0.755063 F\n0.000000 0.000000 0.244937 F\n0.500000 0.500000 0.244937 F\n0.123432 0.876568 0.500000 F\n0.376568 0.376568 0.500000 F\n0.623432 0.623432 0.500000 F\n0.876568 0.123432 0.500000 F\n0.376568 0.623432 0.500000 F\n0.123432 0.123432 0.500000 F\n0.876568 0.876568 0.500000 F\n0.623432 0.376568 0.500000 F\n0.500000 0.173594 0.589195 F\n0.500000 0.826406 0.589195 F\n0.326406 0.000000 0.589195 F\n0.173594 0.500000 0.410805 F\n0.673594 0.000000 0.589195 F\n0.871251 0.628749 0.909254 F\n0.128749 0.371251 0.909254 F\n0.128749 0.628749 0.909254 F\n0.628749 0.871251 0.090746 F\n0.371251 0.128749 0.090746 F\n0.371251 0.871251 0.090746 F\n0.628749 0.128749 0.090746 F\n0.698063 0.372211 0.162987 F\n0.872211 0.801937 0.162987 F\n0.127789 0.198063 0.162987 F\n0.301937 0.627789 0.162987 F\n0.801937 0.872211 0.837013 F\n0.198063 0.127789 0.837013 F\n0.372211 0.698063 0.837013 F\n0.627789 0.301937 0.837013 F\n0.801937 0.127789 0.837013 F\n0.627789 0.698063 0.837013 F\n0.372211 0.301937 0.837013 F\n0.198063 0.872211 0.837013 F\n0.698063 0.627789 0.162987 F\n0.301937 0.372211 0.162987 F\n0.127789 0.801937 0.162987 F\n0.872211 0.198063 0.162987 F\n0.000000 0.500000 0.158613 F\n0.500000 0.000000 0.841387 F\n0.000000 0.500000 0.662110 F\n0.500000 0.000000 0.337890 F\n0.826406 0.500000 0.410805 F\n0.000000 0.673594 0.410805 F\n0.000000 0.326406 0.410805 F\n0.871251 0.371251 0.909254 F\n",
"nsites": 64,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 2.8756418342846923,
"density_atomic": 0.08248721356129661,
"volume": 775.8778268396874,
"volume_molar": 7.300696071549225,
"formula_full": "Al16 F48",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -398.50244471,
"energy_per_atom": -6.22660069859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.32644471,
"band_gap": 7.3085,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.621000Z",
"spacegroup": 129
},
{
"id": "mp-468",
"created_at": "2022-09-04T14:45:15.796207Z",
"structure_string": "Al2 F6\n1.0\n4.449550 -2.517212 0.000000\n4.449550 2.517212 0.000000\n3.025505 0.000000 4.120822\nAl F\n2 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.750000 0.185778 0.314222 F\n0.314222 0.750000 0.185778 F\n0.814222 0.685778 0.250000 F\n0.685778 0.250000 0.814222 F\n0.250000 0.814222 0.685778 F\n0.185778 0.314222 0.750000 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 3.0212621562056503,
"density_atomic": 0.08666430350690407,
"volume": 92.31020935122018,
"volume_molar": 6.948813428726454,
"formula_full": "Al2 F6",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -49.92298349,
"energy_per_atom": -6.24037293625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.15098349,
"band_gap": 7.9054,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.069000Z",
"spacegroup": 167
},
{
"id": "mp-1244960",
"created_at": "2022-09-04T14:47:22.445633Z",
"structure_string": "Al25 F75\n1.0\n9.877520 0.095062 0.280345\n0.108645 10.998170 -0.189277\n0.304200 -0.190796 11.263204\nAl F\n25 75\ndirect\n0.763527 0.918099 0.254427 Al\n0.293593 0.169421 0.838836 Al\n0.868058 0.596907 0.962946 Al\n0.451101 0.169132 0.550573 Al\n0.146560 0.342238 0.375946 Al\n0.277544 0.421084 0.651794 Al\n0.858862 0.152358 0.077569 Al\n0.211192 0.636740 0.425196 Al\n0.976770 0.688033 0.670631 Al\n0.798577 0.039676 0.529198 Al\n0.966786 0.087952 0.777733 Al\n0.621557 0.130902 0.850100 Al\n0.067419 0.033314 0.301030 Al\n0.558381 0.854413 0.689766 Al\n0.485525 0.453518 0.333182 Al\n0.293277 0.925504 0.500528 Al\n0.896089 0.342120 0.600133 Al\n0.102681 0.380859 0.046957 Al\n0.603436 0.581421 0.866833 Al\n0.665445 0.580778 0.562907 Al\n0.412431 0.952860 0.198065 Al\n0.778485 0.589567 0.255790 Al\n0.585699 0.210921 0.264336 Al\n0.209987 0.867472 0.794147 Al\n0.296382 0.654230 0.999450 Al\n0.992784 0.117810 0.180009 F\n0.291914 0.315236 0.772034 F\n0.559218 0.985620 0.807357 F\n0.407728 0.900267 0.057905 F\n0.743061 0.620756 0.417618 F\n0.701466 0.163154 0.983587 F\n0.209847 0.936022 0.646566 F\n0.952480 0.914128 0.256230 F\n0.808089 0.208475 0.554028 F\n0.929117 0.255729 0.731141 F\n0.402905 0.128442 0.700653 F\n0.469543 0.178345 0.390264 F\n0.226573 0.506927 0.022894 F\n0.224712 0.996703 0.210132 F\n0.926264 0.078489 0.407437 F\n0.135095 0.147602 0.766485 F\n0.209050 0.773399 0.932499 F\n0.183943 0.326969 0.553476 F\n0.366780 0.579584 0.335979 F\n0.706796 0.933841 0.627716 F\n0.771577 0.500832 0.859837 F\n0.907798 0.495417 0.283273 F\n0.458509 0.926726 0.571581 F\n0.605204 0.545277 0.252037 F\n0.148853 0.182970 0.342873 F\n0.946787 0.045806 0.623305 F\n0.141322 0.360802 0.197021 F\n0.780413 0.749828 0.233708 F\n0.631986 0.754672 0.786922 F\n0.246860 0.525384 0.765117 F\n0.750526 0.428890 0.567712 F\n0.449591 0.173735 0.915143 F\n0.199115 0.258778 0.970715 F\n0.042259 0.941397 0.821089 F\n0.928393 0.831370 0.646970 F\n0.479622 0.103214 0.181587 F\n0.302289 0.092307 0.513037 F\n0.152492 0.725133 0.318247 F\n0.347312 0.684784 0.133804 F\n0.965720 0.693303 0.042668 F\n0.688952 0.079890 0.305713 F\n0.956496 0.115438 0.941956 F\n0.947749 0.297747 0.066381 F\n0.003866 0.471474 0.955544 F\n0.296335 0.763920 0.496410 F\n0.533175 0.462953 0.941328 F\n0.625080 0.339394 0.363711 F\n0.580001 0.542636 0.709794 F\n0.389011 0.925582 0.353493 F\n0.628970 0.244707 0.754154 F\n0.532506 0.513021 0.480162 F\n0.490981 0.338609 0.202560 F\n0.588341 0.891708 0.218443 F\n0.789128 0.065075 0.798671 F\n0.613334 0.105390 0.539063 F\n0.434788 0.656430 0.899167 F\n0.128999 0.499411 0.379053 F\n0.978493 0.332102 0.449880 F\n0.430505 0.327371 0.585134 F\n0.795450 0.998389 0.112296 F\n0.740230 0.238495 0.176450 F\n0.761641 0.915418 0.416970 F\n0.385917 0.823812 0.754619 F\n0.811757 0.634924 0.631009 F\n0.329265 0.361788 0.367823 F\n0.061172 0.656155 0.529735 F\n0.283686 0.538520 0.546630 F\n0.936080 0.658277 0.822226 F\n0.697909 0.676097 0.969266 F\n0.142816 0.734544 0.724801 F\n0.274006 0.008747 0.871559 F\n0.795435 0.534437 0.101271 F\n0.576831 0.727438 0.577029 F\n0.989291 0.464072 0.653061 F\n0.139478 0.953489 0.423003 F\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 2.852482386453272,
"density_atomic": 0.08182288941061278,
"volume": 1222.1519029738588,
"volume_molar": 7.359970789810441,
"formula_full": "Al25 F75",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -605.72805994,
"energy_per_atom": -6.057280599399999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -571.07805994,
"band_gap": 5.6276,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.219000Z",
"spacegroup": 1
},
{
"id": "mp-555026",
"created_at": "2022-09-04T14:48:03.638113Z",
"structure_string": "Al10 F30\n1.0\n11.630124 0.000000 0.000000\n0.000000 11.630124 0.000000\n0.000000 0.000000 3.640730\nAl F\n10 30\ndirect\n0.424353 0.707993 0.000000 Al\n0.707993 0.575647 0.000000 Al\n0.207993 0.924353 0.000000 Al\n0.292007 0.424353 0.000000 Al\n0.792007 0.075647 0.000000 Al\n0.924353 0.792007 0.000000 Al\n0.075647 0.207993 0.000000 Al\n0.575647 0.292007 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000047 0.344558 0.000000 F\n0.358772 0.567419 0.000000 F\n0.923290 0.792106 0.500000 F\n0.715169 0.215169 0.000000 F\n0.292106 0.423290 0.500000 F\n0.067419 0.858772 0.000000 F\n0.432581 0.358772 0.000000 F\n0.284831 0.784831 0.000000 F\n0.784831 0.715169 0.000000 F\n0.844558 0.500047 0.000000 F\n0.707894 0.576710 0.500000 F\n0.076710 0.207894 0.500000 F\n0.567419 0.641228 0.000000 F\n0.155442 0.499953 0.000000 F\n0.641228 0.432581 0.000000 F\n0.499953 0.844558 0.000000 F\n0.576710 0.292106 0.500000 F\n0.141228 0.067419 0.000000 F\n0.932581 0.141228 0.000000 F\n0.423290 0.707894 0.500000 F\n0.500000 0.000000 0.500000 F\n0.655442 0.000047 0.000000 F\n0.500047 0.155442 0.000000 F\n0.792106 0.076710 0.500000 F\n0.858772 0.932581 0.000000 F\n0.344558 0.999953 0.000000 F\n0.207894 0.923290 0.500000 F\n0.999953 0.655442 0.000000 F\n0.215169 0.284831 0.000000 F\n0.000000 0.500000 0.500000 F\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 2.8317244343529766,
"density_atomic": 0.08122745168690955,
"volume": 492.44435433207514,
"volume_molar": 7.413923045637681,
"formula_full": "Al10 F30",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -249.41215066,
"energy_per_atom": -6.2353037665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.55215066,
"band_gap": 7.4176,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.753000Z",
"spacegroup": 127
},
{
"id": "mp-8039",
"created_at": "2022-09-04T14:48:07.737535Z",
"structure_string": "Al1 F3\n1.0\n3.639829 0.000000 0.000000\n0.000000 3.639829 0.000000\n0.000000 0.000000 3.639829\nAl F\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 2.891779724992506,
"density_atomic": 0.08295012574367396,
"volume": 48.22174727450673,
"volume_molar": 7.259953744505647,
"formula_full": "Al1 F3",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -24.95885924,
"energy_per_atom": -6.23971481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.57285924,
"band_gap": 7.420299999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001384,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.535000Z",
"spacegroup": 221
},
{
"id": "mp-1252764",
"created_at": "2022-09-04T14:44:19.441703Z",
"structure_string": "Al2 F6\n1.0\n7.079555 1.406216 6.217755\n-2.128311 2.148847 2.023562\n-4.703792 -3.102180 -1.766800\nAl F\n2 6\ndirect\n0.555288 0.305779 0.034099 Al\n0.830228 0.305626 0.848218 Al\n0.193217 0.305751 0.440671 F\n0.694023 0.305788 0.943271 F\n0.836702 0.805635 0.863956 F\n0.548238 0.805795 0.017795 F\n0.910090 0.298661 0.654316 F\n0.475077 0.312693 0.227672 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 2.7132280261986943,
"density_atomic": 0.0778284058081309,
"volume": 102.79023342354293,
"volume_molar": 7.737715680372903,
"formula_full": "Al2 F6",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -49.64186843,
"energy_per_atom": -6.20523355375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.86986843,
"band_gap": 7.4477,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.594000Z",
"spacegroup": 65
},
{
"id": "mp-1245158",
"created_at": "2022-09-04T14:45:12.016786Z",
"structure_string": "Al25 F75\n1.0\n10.537923 -0.458104 -0.291038\n-0.438495 10.573807 -0.121809\n-0.330708 -0.163441 11.258149\nAl F\n25 75\ndirect\n0.556347 0.910763 0.975565 Al\n0.475570 0.205834 0.021845 Al\n0.932344 0.976171 0.039695 Al\n0.718447 0.680112 0.330250 Al\n0.822943 0.353051 0.740344 Al\n0.159216 0.239964 0.071644 Al\n0.504746 0.280440 0.637233 Al\n0.458929 0.508222 0.888001 Al\n0.086483 0.553503 0.665192 Al\n0.029515 0.862079 0.307602 Al\n0.912824 0.066048 0.607836 Al\n0.667421 0.877327 0.712641 Al\n0.823413 0.295335 0.049493 Al\n0.485289 0.747855 0.503760 Al\n0.742312 0.649737 0.019741 Al\n0.276461 0.550264 0.142818 Al\n0.532948 0.152415 0.337693 Al\n0.119446 0.409996 0.391908 Al\n0.065183 0.706289 0.946454 Al\n0.172351 0.264688 0.667916 Al\n0.856778 0.284160 0.365056 Al\n0.317951 0.782005 0.766351 Al\n0.454207 0.458087 0.384746 Al\n0.909889 0.793297 0.563911 Al\n0.304764 0.868428 0.270307 Al\n0.037222 0.816630 0.459072 F\n0.057337 0.583392 0.831671 F\n0.588977 0.748660 0.771678 F\n0.363668 0.616577 0.816997 F\n0.647566 0.256503 0.028668 F\n0.620474 0.545510 0.936035 F\n0.326776 0.248491 0.623943 F\n0.083307 0.117820 0.616901 F\n0.692645 0.138726 0.326210 F\n0.883449 0.164833 0.480388 F\n0.710704 0.637041 0.173048 F\n0.435096 0.012450 0.323400 F\n0.655350 0.956840 0.856469 F\n0.181809 0.961152 0.334243 F\n0.616523 0.754755 0.997480 F\n0.808396 0.469846 0.049756 F\n0.487181 0.173171 0.172382 F\n0.132956 0.541241 0.508329 F\n0.394884 0.735237 0.629760 F\n0.614215 0.539221 0.345290 F\n0.838630 0.117679 0.060668 F\n0.971963 0.976161 0.212035 F\n0.966106 0.656895 0.627217 F\n0.302150 0.186444 0.009538 F\n0.288563 0.386373 0.404903 F\n0.745268 0.352480 0.439566 F\n0.506848 0.314057 0.332291 F\n0.890490 0.667817 0.950285 F\n0.853189 0.933348 0.490036 F\n0.960747 0.423676 0.666092 F\n0.477728 0.423359 0.754198 F\n0.592751 0.952796 0.119136 F\n0.953492 0.447013 0.381841 F\n0.398719 0.478336 0.228182 F\n0.076494 0.089525 0.039004 F\n0.485971 0.062209 0.950073 F\n0.212914 0.233621 0.214609 F\n0.789978 0.785049 0.671180 F\n0.159174 0.501350 0.257814 F\n0.308078 0.922306 0.131213 F\n0.605357 0.785485 0.357475 F\n0.911465 0.965917 0.887889 F\n0.510325 0.179389 0.751692 F\n0.221671 0.404162 0.054167 F\n0.148248 0.621723 0.054710 F\n0.047113 0.841780 0.036652 F\n0.496215 0.409851 0.534188 F\n0.680801 0.307272 0.655910 F\n0.517123 0.170013 0.500768 F\n0.815500 0.678386 0.461708 F\n0.784220 0.497721 0.782670 F\n0.814794 0.306969 0.209832 F\n0.392805 0.569962 0.023694 F\n0.760571 0.018226 0.670447 F\n0.453963 0.357276 0.961609 F\n0.419595 0.834017 0.902533 F\n0.340918 0.703503 0.209221 F\n0.365164 0.823115 0.414523 F\n0.896096 0.206973 0.701880 F\n0.131771 0.757549 0.254375 F\n0.828172 0.291513 0.888170 F\n0.984988 0.920300 0.661880 F\n0.569368 0.892653 0.578391 F\n0.874678 0.770067 0.284181 F\n0.001387 0.309233 0.060085 F\n0.309887 0.931411 0.719933 F\n0.150447 0.241555 0.814549 F\n0.197423 0.438709 0.704492 F\n0.603466 0.657650 0.547816 F\n0.188865 0.789278 0.877382 F\n0.020397 0.258444 0.325251 F\n0.817514 0.845199 0.066714 F\n0.402256 0.605186 0.428121 F\n0.110086 0.313559 0.525672 F\n0.187534 0.694181 0.680791 F\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 2.786878292020487,
"density_atomic": 0.07994104902164144,
"volume": 1250.9217882908724,
"volume_molar": 7.533227088838553,
"formula_full": "Al25 F75",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -604.46645472,
"energy_per_atom": -6.0446645472,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -569.81645472,
"band_gap": 5.5824,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.942000Z",
"spacegroup": 1
}
]
}