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=11555",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=11553",
"results": [
{
"id": "mp-1227832",
"created_at": "2022-09-04T14:42:46.412680Z",
"structure_string": "Ba1 Pr1 Nb1 Co1 O6\n1.0\n0.000000 4.069561 4.069561\n4.069561 0.000000 4.069561\n4.069561 4.069561 0.000000\nBa Pr Nb Co O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Co\n0.748211 0.251789 0.251789 O\n0.251789 0.748211 0.748211 O\n0.251789 0.748211 0.251789 O\n0.748211 0.251789 0.748211 O\n0.748211 0.748211 0.251789 O\n0.251789 0.251789 0.748211 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Pr",
"Nb",
"Co",
"O"
],
"chemical_system": "Ba-Co-Nb-O-Pr",
"density": 6.480678334309424,
"density_atomic": 0.07418691580238065,
"volume": 134.79465875947764,
"volume_molar": 8.117524087457413,
"formula_full": "Ba1 Pr1 Nb1 Co1 O6",
"formula_reduced": "BaPrNbCoO6",
"formula_anonymous": "ABCDE6",
"energy": -81.59300133,
"energy_per_atom": -8.159300133,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.83300133,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9817982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.809000Z",
"spacegroup": 216
},
{
"id": "mp-1208464",
"created_at": "2022-09-04T14:42:40.482557Z",
"structure_string": "Tb16 Mg4 Co4\n1.0\n0.000000 6.787618 6.787618\n6.787618 0.000000 6.787618\n6.787618 6.787618 0.000000\nTb Mg Co\n16 4 4\ndirect\n0.813436 0.186564 0.186564 Tb\n0.186564 0.813436 0.813436 Tb\n0.186564 0.813436 0.186564 Tb\n0.813436 0.186564 0.813436 Tb\n0.186564 0.186564 0.813436 Tb\n0.813436 0.813436 0.186564 Tb\n0.936779 0.563220 0.563221 Tb\n0.563220 0.936779 0.936780 Tb\n0.563221 0.936779 0.563221 Tb\n0.936779 0.563220 0.936780 Tb\n0.563221 0.563220 0.936780 Tb\n0.936779 0.936779 0.563221 Tb\n0.344593 0.344593 0.344593 Tb\n0.344593 0.344593 0.966220 Tb\n0.344593 0.966220 0.344593 Tb\n0.966220 0.344593 0.344593 Tb\n0.579081 0.579081 0.579081 Mg\n0.579081 0.579081 0.262757 Mg\n0.579081 0.262757 0.579081 Mg\n0.262757 0.579081 0.579081 Mg\n0.140627 0.140627 0.140627 Co\n0.140627 0.140627 0.578120 Co\n0.140627 0.578120 0.140627 Co\n0.578120 0.140627 0.140627 Co\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"Co"
],
"chemical_system": "Co-Mg-Tb",
"density": 7.635180662337032,
"density_atomic": 0.03837329284320199,
"volume": 625.4349893314333,
"volume_molar": 15.69357309159579,
"formula_full": "Tb16 Mg4 Co4",
"formula_reduced": "Tb4MgCo",
"formula_anonymous": "ABC4",
"energy": -112.47951517,
"energy_per_atom": -4.686646465416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.47951517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.827000Z",
"spacegroup": 216
},
{
"id": "mp-1357438",
"created_at": "2022-09-04T14:42:46.425622Z",
"structure_string": "Mg6 Ti12 O24\n1.0\n6.084475 -0.092710 -0.031051\n2.962020 5.131442 -0.000121\n8.969004 5.083048 14.757681\nMg Ti O\n6 12 24\ndirect\n0.130706 0.128641 0.037323 Mg\n0.500115 0.502805 0.331387 Mg\n0.995820 0.504713 0.164881 Mg\n0.506486 0.490891 0.670584 Mg\n0.002588 0.498261 0.500312 Mg\n0.017137 0.491943 0.832968 Mg\n0.493907 0.030626 0.161926 Ti\n0.122831 0.119463 0.379408 Ti\n0.496011 0.511730 0.993506 Ti\n0.493955 0.489897 0.161793 Ti\n0.500605 0.985545 0.500039 Ti\n0.123374 0.120890 0.711566 Ti\n0.500548 0.513670 0.500065 Ti\n0.500292 0.967896 0.840351 Ti\n0.880644 0.881386 0.285558 Ti\n0.500227 0.510775 0.840437 Ti\n0.870687 0.878892 0.623845 Ti\n0.851932 0.877085 0.964663 Ti\n0.263579 0.257391 0.084913 O\n0.247810 0.251387 0.249940 O\n0.263284 0.724340 0.084967 O\n0.739326 0.260225 0.080003 O\n0.258380 0.251410 0.420176 O\n0.260691 0.749987 0.246469 O\n0.250446 0.250911 0.582562 O\n0.739662 0.267822 0.245631 O\n0.258504 0.729763 0.420114 O\n0.735168 0.744354 0.092008 O\n0.738194 0.252672 0.418796 O\n0.739560 0.755698 0.245638 O\n0.261984 0.244122 0.752394 O\n0.252052 0.747386 0.584379 O\n0.740327 0.268292 0.580181 O\n0.261968 0.736673 0.752404 O\n0.278602 0.254188 0.904380 O\n0.755843 0.749887 0.414735 O\n0.746765 0.245732 0.753925 O\n0.740327 0.750808 0.580159 O\n0.223096 0.754504 0.922683 O\n0.751632 0.262898 0.914668 O\n0.753342 0.742789 0.753619 O\n0.751595 0.741652 0.914643 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.9365859869889537,
"density_atomic": 0.09017050116649879,
"volume": 465.78425822927926,
"volume_molar": 6.678615159164067,
"formula_full": "Mg6 Ti12 O24",
"formula_reduced": "MgTi2O4",
"formula_anonymous": "AB2C4",
"energy": -356.36514981,
"energy_per_atom": -8.484884519285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.87714981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2889031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.736000Z",
"spacegroup": 8
},
{
"id": "mp-24722",
"created_at": "2022-09-04T14:42:40.453437Z",
"structure_string": "H1 Rh1\n1.0\n0.000000 2.029439 2.029439\n2.029439 0.000000 2.029439\n2.029439 2.029439 0.000000\nH Rh\n1 1\ndirect\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 2,
"nelements": 2,
"elements": [
"H",
"Rh"
],
"chemical_system": "H-Rh",
"density": 10.321975357569094,
"density_atomic": 0.11963878502340741,
"volume": 16.716986883548664,
"volume_molar": 5.033602404790189,
"formula_full": "H1 Rh1",
"formula_reduced": "HRh",
"formula_anonymous": "AB",
"energy": -10.81831978,
"energy_per_atom": -5.40915989,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.63931978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4237869,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.742000Z",
"spacegroup": 225
},
{
"id": "mp-30619",
"created_at": "2022-09-04T14:42:46.433987Z",
"structure_string": "Zr6 Co2\n1.0\n1.633939 -5.398689 0.000000\n1.633939 5.398689 0.000000\n0.000000 0.000000 9.054345\nZr Co\n6 2\ndirect\n0.583398 0.416602 0.750000 Zr\n0.416602 0.583398 0.250000 Zr\n0.865260 0.134740 0.944481 Zr\n0.134740 0.865260 0.055519 Zr\n0.134740 0.865260 0.444481 Zr\n0.865260 0.134740 0.555519 Zr\n0.275712 0.724288 0.750000 Co\n0.724288 0.275712 0.250000 Co\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Co"
],
"chemical_system": "Co-Zr",
"density": 6.915075692701918,
"density_atomic": 0.050081670193872434,
"volume": 159.73908156479197,
"volume_molar": 12.024640425703728,
"formula_full": "Zr6 Co2",
"formula_reduced": "Zr3Co",
"formula_anonymous": "AB3",
"energy": -67.1885383,
"energy_per_atom": -8.3985672875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.1885383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001679,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.029000Z",
"spacegroup": 63
},
{
"id": "mp-1246081",
"created_at": "2022-09-04T14:42:46.434633Z",
"structure_string": "Co8 Pb12 N16\n1.0\n7.347594 0.000000 0.000000\n0.000000 9.484606 0.000000\n0.000000 0.000000 8.715485\nCo Pb N\n8 12 16\ndirect\n0.750000 0.500000 0.703256 Co\n0.750000 0.000000 0.796744 Co\n0.250000 0.500000 0.296744 Co\n0.250000 0.000000 0.203256 Co\n0.656636 0.250000 0.750000 Co\n0.843364 0.750000 0.750000 Co\n0.343365 0.750000 0.250000 Co\n0.156636 0.250000 0.250000 Co\n0.499622 0.190530 0.443417 Pb\n0.000378 0.809470 0.443417 Pb\n0.499622 0.309470 0.056583 Pb\n0.000378 0.690530 0.056583 Pb\n0.500378 0.809470 0.556583 Pb\n0.999622 0.190530 0.556583 Pb\n0.500378 0.690530 0.943417 Pb\n0.999622 0.309470 0.943417 Pb\n0.750000 0.500000 0.340932 Pb\n0.750000 0.000000 0.159068 Pb\n0.250000 0.500000 0.659068 Pb\n0.250000 0.000000 0.840932 Pb\n0.736219 0.342542 0.562253 N\n0.763781 0.657458 0.562253 N\n0.736219 0.157458 0.937747 N\n0.763781 0.842542 0.937747 N\n0.263781 0.657458 0.437747 N\n0.236219 0.342542 0.437747 N\n0.263781 0.842542 0.062253 N\n0.236219 0.157458 0.062253 N\n0.560968 0.417675 0.805234 N\n0.939032 0.582325 0.805234 N\n0.560968 0.082325 0.694766 N\n0.939032 0.917675 0.694766 N\n0.439032 0.582325 0.194766 N\n0.060968 0.417675 0.194766 N\n0.439032 0.917675 0.305234 N\n0.060968 0.082325 0.305234 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Co",
"Pb",
"N"
],
"chemical_system": "Co-N-Pb",
"density": 8.699404997481516,
"density_atomic": 0.059271578801406336,
"volume": 607.3737316939131,
"volume_molar": 10.160250294964493,
"formula_full": "Co8 Pb12 N16",
"formula_reduced": "Co2Pb3N4",
"formula_anonymous": "A2B3C4",
"energy": -221.42924971,
"energy_per_atom": -6.1508124919444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.65324971,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0064645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.367000Z",
"spacegroup": 52
},
{
"id": "mp-685809",
"created_at": "2022-09-04T14:42:40.436426Z",
"structure_string": "Li15 Ti36 O72\n1.0\n5.190286 0.000304 2.996615\n1.730384 4.893376 2.996612\n0.041887 0.029577 53.866508\nLi Ti O\n15 36 72\ndirect\n0.123994 0.123990 0.014221 Li\n0.125510 0.125506 0.124831 Li\n0.125309 0.125304 0.347126 Li\n0.124934 0.124929 0.458364 Li\n0.874469 0.874473 0.208512 Li\n0.124965 0.124961 0.569459 Li\n0.876388 0.876391 0.318981 Li\n0.124969 0.124964 0.680568 Li\n0.875030 0.875034 0.430543 Li\n0.124734 0.124734 0.791757 Li\n0.875034 0.875039 0.541648 Li\n0.875077 0.875080 0.652747 Li\n0.874546 0.874549 0.764033 Li\n0.874241 0.874241 0.875248 Li\n0.876060 0.876066 0.985759 Li\n0.996294 0.499540 0.056067 Ti\n0.500121 0.500120 0.999957 Ti\n0.499540 0.996291 0.056068 Ti\n0.999939 0.499998 0.166676 Ti\n0.499514 0.499514 0.056077 Ti\n0.501838 0.501840 0.110506 Ti\n0.499999 0.999941 0.166676 Ti\n0.004417 0.500485 0.277185 Ti\n0.500002 0.500001 0.166673 Ti\n0.498144 0.498149 0.222832 Ti\n0.500487 0.004420 0.277186 Ti\n0.500472 0.500472 0.277179 Ti\n0.000369 0.500067 0.388839 Ti\n0.501757 0.501752 0.332746 Ti\n0.500066 0.000369 0.388839 Ti\n0.500014 0.500015 0.388838 Ti\n0.999800 0.500012 0.500022 Ti\n0.499829 0.499830 0.444500 Ti\n0.500013 0.999802 0.500022 Ti\n0.499990 0.499988 0.500024 Ti\n0.499926 0.499930 0.555577 Ti\n0.500005 0.000080 0.611099 Ti\n0.500017 0.500019 0.611099 Ti\n-0.000050 0.499978 0.722230 Ti\n0.500126 0.500125 0.666626 Ti\n0.499979 -0.000049 0.722230 Ti\n0.000081 0.500004 0.611099 Ti\n0.500016 0.500016 0.722225 Ti\n-0.000072 0.498014 0.833779 Ti\n0.499450 0.499460 0.777963 Ti\n0.498013 -0.000073 0.833779 Ti\n0.498026 0.498026 0.833787 Ti\n0.497526 0.497508 0.889712 Ti\n0.500418 0.003793 0.943930 Ti\n0.500450 0.500451 0.943924 Ti\n0.003793 0.500418 0.943929 Ti\n0.263915 0.263913 0.029102 O\n0.263207 0.263209 0.078953 O\n0.263806 0.710257 0.029114 O\n0.710260 0.263804 0.029113 O\n0.262591 0.262593 0.140333 O\n0.297487 0.734983 0.081411 O\n0.267200 0.267201 0.188738 O\n0.734980 0.297494 0.081411 O\n0.262397 0.711883 0.140350 O\n0.738136 0.738137 0.031712 O\n0.734765 0.734762 0.081442 O\n0.711887 0.262396 0.140350 O\n0.265120 0.265121 0.251910 O\n0.288024 0.737607 0.192994 O\n0.737603 0.288031 0.192994 O\n0.261587 0.261589 0.301701 O\n0.264943 0.702593 0.251935 O\n0.732744 0.732743 0.144618 O\n0.737429 0.737433 0.193009 O\n0.702597 0.264941 0.251935 O\n0.262569 0.262566 0.362583 O\n0.288923 0.736288 0.304283 O\n0.262337 0.262338 0.412539 O\n0.736289 0.288921 0.304282 O\n0.262648 0.711613 0.362567 O\n0.736709 0.736711 0.254414 O\n0.736278 0.736276 0.304281 O\n0.711618 0.262645 0.362567 O\n0.262380 0.262377 0.473644 O\n0.287758 0.737404 0.415260 O\n0.262393 0.262390 0.523617 O\n0.737403 0.287763 0.415260 O\n0.262605 0.712387 0.473620 O\n0.737406 0.737409 0.365330 O\n0.737578 0.737581 0.415242 O\n0.712390 0.262602 0.473620 O\n0.262215 0.262215 0.584772 O\n0.287493 0.737559 0.526356 O\n0.262383 0.262384 0.634729 O\n0.262447 0.712510 0.584742 O\n0.737556 0.287498 0.526355 O\n0.737600 0.737603 0.476383 O\n0.712511 0.262446 0.584742 O\n0.737793 0.737796 0.526333 O\n0.262384 0.262382 0.695863 O\n0.287570 0.737504 0.637483 O\n0.737502 0.287570 0.637483 O\n0.262564 0.262562 0.745787 O\n0.262558 0.712429 0.695841 O\n0.737649 0.737648 0.587483 O\n0.737690 0.737690 0.637456 O\n0.712433 0.262555 0.695841 O\n0.262651 0.262652 0.806861 O\n0.288023 0.737405 0.748560 O\n0.266568 0.266570 0.855578 O\n0.737399 0.288030 0.748560 O\n0.262758 0.712900 0.806853 O\n0.737673 0.737673 0.698585 O\n0.737619 0.737623 0.748534 O\n0.712895 0.262762 0.806852 O\n0.264994 0.264992 0.918547 O\n0.288801 0.737867 0.859498 O\n0.264910 0.703029 0.918559 O\n0.737872 0.288797 0.859498 O\n0.261895 0.261896 0.968272 O\n0.737170 0.737167 0.809826 O\n0.703040 0.264903 0.918559 O\n0.737858 0.737857 0.859495 O\n0.289698 0.736204 0.970891 O\n0.736203 0.289702 0.970891 O\n0.737029 0.737030 0.920975 O\n0.736061 0.736062 0.970906 O\n",
"nsites": 123,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.61862586445364,
"density_atomic": 0.08996794939403957,
"volume": 1367.1535344357735,
"volume_molar": 6.693651239759134,
"formula_full": "Li15 Ti36 O72",
"formula_reduced": "Li5Ti12O24",
"formula_anonymous": "A5B12C24",
"energy": -1071.06217878,
"energy_per_atom": -8.707822591707318,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1021.59817878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.1280708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.976000Z",
"spacegroup": 156
},
{
"id": "mp-1105435",
"created_at": "2022-09-04T14:42:41.222235Z",
"structure_string": "Ca2 Fe10 As6\n1.0\n3.814370 0.000000 0.000000\n0.000000 7.271954 0.000000\n0.000000 1.827895 9.289854\nCa Fe As\n2 10 6\ndirect\n0.250000 0.304121 0.281363 Ca\n0.750000 0.695879 0.718637 Ca\n0.250000 0.617768 0.998721 Fe\n0.750000 0.382232 0.001279 Fe\n0.750000 0.877330 0.995099 Fe\n0.250000 0.122670 0.004901 Fe\n0.250000 0.815646 0.205623 Fe\n0.750000 0.184354 0.794377 Fe\n0.750000 0.576726 0.418753 Fe\n0.250000 0.423274 0.581247 Fe\n0.750000 0.965858 0.420179 Fe\n0.250000 0.034142 0.579821 Fe\n0.750000 0.600949 0.161698 As\n0.250000 0.399051 0.838302 As\n0.750000 0.072428 0.158111 As\n0.250000 0.927572 0.841889 As\n0.250000 0.755598 0.472705 As\n0.750000 0.244402 0.527295 As\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"As"
],
"chemical_system": "As-Ca-Fe",
"density": 7.012119148392494,
"density_atomic": 0.06985374193601167,
"volume": 257.68125659594006,
"volume_molar": 8.621071102413497,
"formula_full": "Ca2 Fe10 As6",
"formula_reduced": "CaFe5As3",
"formula_anonymous": "AB3C5",
"energy": -121.92329118,
"energy_per_atom": -6.773516176666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.92329118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0061227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.137000Z",
"spacegroup": 11
},
{
"id": "mp-30741",
"created_at": "2022-09-04T14:42:46.454494Z",
"structure_string": "Pa1 Ir3\n1.0\n4.088681 0.000000 0.000000\n0.000000 4.088681 0.000000\n0.000000 0.000000 4.088681\nPa Ir\n1 3\ndirect\n0.000000 0.000000 0.000000 Pa\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pa",
"Ir"
],
"chemical_system": "Ir-Pa",
"density": 19.621962502857194,
"density_atomic": 0.05852080708330121,
"volume": 68.35175725287274,
"volume_molar": 10.290597584253765,
"formula_full": "Pa1 Ir3",
"formula_reduced": "PaIr3",
"formula_anonymous": "AB3",
"energy": -39.49019171,
"energy_per_atom": -9.8725479275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.49019171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.28e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.670000Z",
"spacegroup": 221
},
{
"id": "mp-1180705",
"created_at": "2022-09-04T14:42:41.134918Z",
"structure_string": "Mn2 Ni2 O6\n1.0\n4.584406 1.986322 11.101052\n-1.328383 1.011476 5.473281\n-3.913261 -3.397461 -3.240585\nMn Ni O\n2 2 6\ndirect\n0.665749 0.652685 0.819910 Mn\n0.334251 0.347315 0.180090 Mn\n0.009119 0.230827 0.747941 Ni\n0.990881 0.769173 0.252059 Ni\n0.855768 0.817189 0.735159 O\n0.488722 0.218549 0.689896 O\n0.151036 0.685222 0.773831 O\n0.144232 0.182811 0.264841 O\n0.511278 0.781451 0.310104 O\n0.848964 0.314778 0.226169 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O",
"density": 4.743275492004498,
"density_atomic": 0.08836458400369773,
"volume": 113.16751063504736,
"volume_molar": 6.815106785030522,
"formula_full": "Mn2 Ni2 O6",
"formula_reduced": "MnNiO3",
"formula_anonymous": "ABC3",
"energy": -73.2301664,
"energy_per_atom": -7.3230166400000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.6901664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9985373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.182000Z",
"spacegroup": 12
},
{
"id": "mp-20807",
"created_at": "2022-09-04T14:42:40.422479Z",
"structure_string": "Sr2 Fe2 As2 F2\n1.0\n4.157413 0.000000 0.000000\n0.000000 4.157413 0.000000\n0.000000 0.000000 9.372332\nSr Fe As F\n2 2 2 2\ndirect\n0.500000 0.000000 0.149356 Sr\n0.000000 0.500000 0.850644 Sr\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.672762 As\n0.000000 0.500000 0.327238 As\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"As",
"F"
],
"chemical_system": "As-F-Fe-Sr",
"density": 4.866742499159453,
"density_atomic": 0.0493851051880445,
"volume": 161.99216280978374,
"volume_molar": 12.194245080716934,
"formula_full": "Sr2 Fe2 As2 F2",
"formula_reduced": "SrFeAsF",
"formula_anonymous": "ABCD",
"energy": -46.9254831,
"energy_per_atom": -5.8656853875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.4894831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8688576,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.117000Z",
"spacegroup": 129
},
{
"id": "mp-1104603",
"created_at": "2022-09-04T14:42:40.630416Z",
"structure_string": "Ce4 Br10\n1.0\n4.176821 0.000000 0.000000\n0.000000 8.116385 0.000000\n0.000000 0.316073 13.644205\nCe Br\n4 10\ndirect\n0.250000 0.573576 0.658679 Ce\n0.750000 0.426424 0.341321 Ce\n0.250000 0.071040 0.159427 Ce\n0.750000 0.928960 0.840573 Ce\n0.250000 0.312758 0.488487 Br\n0.750000 0.687242 0.511513 Br\n0.250000 0.947295 0.677480 Br\n0.750000 0.052705 0.322520 Br\n0.250000 0.656431 0.876845 Br\n0.750000 0.343569 0.123155 Br\n0.250000 0.148313 0.930035 Br\n0.750000 0.851687 0.069965 Br\n0.250000 0.664809 0.272077 Br\n0.750000 0.335191 0.727923 Br\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ce",
"Br"
],
"chemical_system": "Br-Ce",
"density": 4.880595868724056,
"density_atomic": 0.030267133788501554,
"volume": 462.54792732698667,
"volume_molar": 19.896633761495462,
"formula_full": "Ce4 Br10",
"formula_reduced": "Ce2Br5",
"formula_anonymous": "A2B5",
"energy": -70.82808475,
"energy_per_atom": -5.059148910714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.48808475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.229000Z",
"spacegroup": 11
}
]
}