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=12151",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12149",
"results": [
{
"id": "mp-1519269",
"created_at": "2022-09-04T14:42:50.370332Z",
"structure_string": "Ba2 Sr2 Nd2 Bi2 O12\n1.0\n6.154814 0.000826 0.012999\n0.004695 6.228917 -0.012339\n0.024070 -0.012252 8.750889\nBa Sr Nd Bi O\n2 2 2 2 12\ndirect\n0.993384 0.031824 0.249917 Ba\n0.006616 0.968176 0.750083 Ba\n0.509239 0.539245 0.251497 Sr\n0.490761 0.460755 0.748503 Sr\n0.500000 0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.200071 0.223379 0.957223 O\n0.307468 0.717125 0.549018 O\n0.799929 0.776621 0.042777 O\n0.692532 0.282875 0.450982 O\n0.279823 0.697511 0.949651 O\n0.222725 0.202541 0.537413 O\n0.720177 0.302489 0.050349 O\n0.777275 0.797459 0.462587 O\n0.426994 0.956890 0.261410 O\n0.094774 0.485043 0.237844 O\n0.573006 0.043110 0.738590 O\n0.905226 0.514957 0.762156 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Nd-O-Sr",
"density": 6.673749955985344,
"density_atomic": 0.059614803429477496,
"volume": 335.4871416066882,
"volume_molar": 10.101753949627646,
"formula_full": "Ba2 Sr2 Nd2 Bi2 O12",
"formula_reduced": "BaSrNdBiO6",
"formula_anonymous": "ABCDE6",
"energy": -139.17692532,
"energy_per_atom": -6.958846266,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.93292532,
"band_gap": 1.7161,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.109000Z",
"spacegroup": 2
},
{
"id": "mp-1233639",
"created_at": "2022-09-04T14:42:50.508315Z",
"structure_string": "Mg1 Mn9 Cd1 O10\n1.0\n-4.487670 2.648545 1.950208\n3.035934 -5.946746 8.322235\n4.482403 1.882835 2.683447\nMg Mn Cd O\n1 9 1 10\ndirect\n0.594191 0.663156 0.062938 Mg\n0.524230 0.364916 0.291156 Mn\n0.975400 0.052270 0.024271 Mn\n0.455772 0.045884 0.509397 Mn\n0.055348 0.538159 0.150866 Mn\n0.992866 0.209139 0.402500 Mn\n0.496948 0.202633 0.905294 Mn\n0.575139 0.537848 0.669906 Mn\n0.039680 0.389980 0.774179 Mn\n0.956911 0.878275 0.617971 Mn\n0.401940 0.838617 0.188113 Cd\n0.721480 0.040029 0.285583 O\n0.780964 0.368822 0.031881 O\n0.732305 0.190712 0.662340 O\n0.788351 0.523552 0.410717 O\n0.248279 0.211836 0.145770 O\n0.184356 0.904194 0.374633 O\n0.813474 0.689055 0.831680 O\n0.197812 0.043411 0.761528 O\n0.273633 0.379510 0.532385 O\n0.321873 0.529564 0.938321 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-Mn-O",
"density": 4.653907332170721,
"density_atomic": 0.074392264030125,
"volume": 282.2874162224192,
"volume_molar": 8.09511692984817,
"formula_full": "Mg1 Mn9 Cd1 O10",
"formula_reduced": "MgMn9CdO10",
"formula_anonymous": "ABC9D10",
"energy": -172.36788470000002,
"energy_per_atom": -8.207994509523811,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.4858847,
"band_gap": 0.758,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.0103953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.723000Z",
"spacegroup": 1
},
{
"id": "mp-1324558",
"created_at": "2022-09-04T14:42:49.484299Z",
"structure_string": "Mg8 Bi16 O32\n1.0\n3.465595 5.799352 0.000000\n-3.465595 5.799352 0.000000\n0.000000 3.317882 22.029979\nMg Bi O\n8 16 32\ndirect\n0.846045 0.846045 0.969010 Mg\n0.377530 0.377530 0.873562 Mg\n0.594799 0.594799 0.718261 Mg\n0.125017 0.125017 0.617577 Mg\n0.874607 0.874607 0.375137 Mg\n0.998749 0.998749 0.496300 Mg\n0.621329 0.621329 0.133201 Mg\n0.750855 0.750855 0.253737 Mg\n0.375381 0.871961 0.874321 Bi\n0.246108 0.246108 0.743115 Bi\n0.871961 0.375381 0.874321 Bi\n0.348300 0.348300 0.468908 Bi\n0.127635 0.636915 0.622208 Bi\n0.893098 0.893098 0.777772 Bi\n0.096314 0.096314 0.216530 Bi\n0.636915 0.127635 0.622208 Bi\n0.874028 0.376029 0.375493 Bi\n0.654172 0.654172 0.534885 Bi\n0.376029 0.874028 0.375493 Bi\n0.109411 0.621065 0.126689 Bi\n0.621065 0.109411 0.126689 Bi\n0.400366 0.400366 0.283648 Bi\n0.500538 0.500538 0.002816 Bi\n0.135674 0.135674 0.028218 Bi\n0.683184 0.194724 0.938362 O\n0.556207 0.556207 0.813879 O\n0.194724 0.683184 0.938362 O\n0.683933 0.683933 0.940095 O\n0.060545 0.060545 0.810643 O\n0.433080 0.933647 0.683900 O\n0.532932 0.099357 0.818228 O\n0.293125 0.293125 0.569907 O\n0.933647 0.433080 0.683900 O\n0.211983 0.211983 0.926338 O\n0.442862 0.442862 0.683637 O\n0.099357 0.532932 0.818228 O\n0.150412 0.728244 0.433887 O\n0.836951 0.836951 0.553867 O\n0.265478 0.848808 0.558204 O\n0.051128 0.051128 0.316378 O\n0.728244 0.150412 0.433887 O\n0.964611 0.964611 0.674914 O\n0.173362 0.173362 0.441012 O\n0.848808 0.265478 0.558204 O\n0.578996 0.578996 0.309231 O\n0.898925 0.487900 0.190764 O\n0.017311 0.600063 0.315624 O\n0.815652 0.815652 0.063520 O\n0.487900 0.898925 0.190764 O\n0.698061 0.698061 0.434063 O\n0.915090 0.915090 0.193286 O\n0.600063 0.017311 0.315624 O\n0.296065 0.296065 0.066129 O\n0.789037 0.354098 0.075496 O\n0.448248 0.448248 0.184077 O\n0.354098 0.789037 0.075496 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 7.594763579177794,
"density_atomic": 0.06323924409699576,
"volume": 885.526081148404,
"volume_molar": 9.522790548797985,
"formula_full": "Mg8 Bi16 O32",
"formula_reduced": "Mg(BiO2)2",
"formula_anonymous": "AB2C4",
"energy": -340.05409728,
"energy_per_atom": -6.072394594285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.07009728,
"band_gap": 1.3156,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.106000Z",
"spacegroup": 8
},
{
"id": "mp-1031523",
"created_at": "2022-09-04T14:42:49.491801Z",
"structure_string": "Mg6 Cd1 Sn1 O8\n1.0\n8.989388 -0.000000 0.000000\n-0.000000 4.512304 0.000000\n0.000000 0.000000 4.512304\nMg Cd Sn O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268643 -0.000000 0.500000 Mg\n0.731357 0.000000 0.500000 Mg\n0.268643 0.500000 -0.000000 Mg\n0.731357 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 -0.000000 Sn\n0.273600 -0.000000 0.000000 O\n0.726400 0.000000 -0.000000 O\n0.269681 0.500000 0.500000 O\n0.730319 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"Sn",
"O"
],
"chemical_system": "Cd-Mg-O-Sn",
"density": 4.581074746303795,
"density_atomic": 0.0874164478159662,
"volume": 183.03191675877815,
"volume_molar": 6.889024789337281,
"formula_full": "Mg6 Cd1 Sn1 O8",
"formula_reduced": "Mg6CdSnO8",
"formula_anonymous": "ABC6D8",
"energy": -93.27306379,
"energy_per_atom": -5.829566486875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.77706379,
"band_gap": 4.050700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.264000Z",
"spacegroup": 123
},
{
"id": "mp-752758",
"created_at": "2022-09-04T14:42:49.511624Z",
"structure_string": "Li3 V4 O11 F1\n1.0\n5.162220 0.000000 0.000000\n-0.991101 5.122768 0.000000\n-0.886176 -0.617664 8.274195\nLi V O F\n3 4 11 1\ndirect\n0.138223 0.622294 0.862361 Li\n0.588535 0.315974 0.787580 Li\n0.647457 0.085443 0.373808 Li\n0.737004 0.904658 0.977179 V\n0.827928 0.691956 0.556635 V\n0.269038 0.409305 0.451768 V\n0.302498 0.183741 0.038230 V\n0.973488 0.984452 0.510123 O\n0.383573 0.987515 0.869798 O\n0.983491 0.768063 0.061474 O\n0.492310 0.704559 0.432122 O\n0.744932 0.722012 0.756812 O\n0.107889 0.523550 0.624934 O\n0.452798 0.481983 0.987328 O\n0.238597 0.250794 0.251246 O\n0.499668 0.265343 0.554502 O\n0.948082 0.204728 0.936526 O\n0.587398 0.023505 0.142525 O\n0.877336 0.462447 0.361732 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.184181088030667,
"density_atomic": 0.08683336915769284,
"volume": 218.8098905329269,
"volume_molar": 6.935284002470932,
"formula_full": "Li3 V4 O11 F1",
"formula_reduced": "Li3V4O11F",
"formula_anonymous": "AB3C4D11",
"energy": -143.32405855,
"energy_per_atom": -7.543371502631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.50505855,
"band_gap": 2.0002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.668000Z",
"spacegroup": 1
},
{
"id": "mp-774598",
"created_at": "2022-09-04T14:42:49.529439Z",
"structure_string": "Li12 Mn6 Si12 O36\n1.0\n0.000000 10.715988 12.206132\n3.162734 0.000000 12.206132\n3.162734 10.715988 0.000000\nLi Mn Si O\n12 6 12 36\ndirect\n0.987395 0.987395 0.512605 Li\n0.655488 0.655488 0.844512 Li\n0.082945 0.450587 0.546349 Li\n0.799704 0.067575 0.921292 Li\n0.328708 0.038571 0.450296 Li\n0.703651 0.329882 0.167055 Li\n0.737395 0.737395 0.262605 Li\n0.405488 0.405488 0.594512 Li\n0.329882 0.703651 0.799413 Li\n0.038571 0.328708 0.182425 Li\n0.067575 0.799704 0.211429 Li\n0.450587 0.082945 0.920118 Li\n0.867803 0.867803 0.632197 Mn\n0.920138 0.228081 0.746494 Mn\n0.503506 0.144713 0.329862 Mn\n0.617803 0.617803 0.382197 Mn\n0.144713 0.503506 0.021919 Mn\n0.228081 0.920138 0.105287 Mn\n0.485679 0.485679 0.014321 Si\n0.163850 0.163850 0.336150 Si\n0.558839 0.956984 0.054234 Si\n0.288464 0.579403 0.429730 Si\n0.820270 0.547597 0.961536 Si\n0.195766 0.820057 0.691161 Si\n0.913850 0.913850 0.086150 Si\n0.235679 0.235679 0.764321 Si\n0.820057 0.195766 0.293016 Si\n0.547597 0.820270 0.670597 Si\n0.579403 0.288464 0.702403 Si\n0.956984 0.558839 0.429943 Si\n0.425931 0.984663 0.085304 O\n0.746984 0.292097 0.775914 O\n0.597040 0.023474 0.928151 O\n0.028961 0.828022 0.604217 O\n0.469902 0.420878 0.158325 O\n0.185358 0.078323 0.445617 O\n0.803172 0.680518 0.890964 O\n0.763113 0.504524 0.923612 O\n0.397727 0.122807 0.304455 O\n0.945545 0.074989 0.852273 O\n0.326388 0.441248 0.486887 O\n0.359036 0.624653 0.446828 O\n0.804383 0.959298 0.064642 O\n0.091675 0.299105 0.780098 O\n0.645783 0.711200 0.221039 O\n0.321849 0.798665 0.652960 O\n0.474086 0.064995 0.503016 O\n0.164696 0.745897 0.824069 O\n0.745897 0.164696 0.265337 O\n0.064995 0.474086 0.957903 O\n0.798665 0.321849 0.226526 O\n0.711200 0.645783 0.421978 O\n0.299105 0.091675 0.829122 O\n0.959298 0.804383 0.171677 O\n0.624653 0.359036 0.569482 O\n0.441248 0.326388 0.745476 O\n0.074989 0.945545 0.127193 O\n0.122807 0.397727 0.175011 O\n0.504524 0.763113 0.808752 O\n0.680518 0.803172 0.625347 O\n0.078323 0.185358 0.290702 O\n0.420878 0.469902 0.950895 O\n0.828022 0.028961 0.538800 O\n0.023474 0.597040 0.451335 O\n0.292097 0.746984 0.185005 O\n0.984663 0.425931 0.504103 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.661123344200354,
"density_atomic": 0.07977025708604417,
"volume": 827.3760473005511,
"volume_molar": 7.549356088327784,
"formula_full": "Li12 Mn6 Si12 O36",
"formula_reduced": "Li2Mn(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -505.43324395,
"energy_per_atom": -7.658079453787879,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.69324395,
"band_gap": 3.0724000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.395000Z",
"spacegroup": 43
},
{
"id": "mp-1233888",
"created_at": "2022-09-04T14:42:49.531739Z",
"structure_string": "Sr4 Mg1 Mn2 Cu3 S4 O4\n1.0\n-4.076310 4.559881 -0.000936\n-4.113977 -4.594760 -0.000061\n-2.036995 2.279494 8.606652\nSr Mg Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.336982 0.059462 0.191415 Sr\n0.972931 0.443059 0.191653 Sr\n0.091721 0.505236 0.803611 Sr\n0.604140 0.994330 0.803708 Sr\n0.640364 0.749003 0.216065 Mg\n0.522330 0.497929 0.956200 Mn\n0.020663 0.002123 0.957067 Mn\n0.493697 0.249463 0.512930 Cu\n0.487944 0.750516 0.523469 Cu\n0.993406 0.249649 0.511234 Cu\n0.185482 0.992159 0.658628 S\n0.655550 0.507770 0.658254 S\n0.326032 0.479996 0.373910 S\n0.799511 0.019470 0.372472 S\n0.249492 0.250467 0.000085 O\n0.754098 0.749309 0.992805 O\n0.754201 0.249707 0.990171 O\n0.246869 0.750349 0.007751 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Mg",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Mg-Mn-O-S-Sr",
"density": 4.464638284087247,
"density_atomic": 0.05578427890100128,
"volume": 322.67155468557854,
"volume_molar": 10.795408453136622,
"formula_full": "Sr4 Mg1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4MgMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -103.89760101,
"energy_per_atom": -5.772088945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.80160101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.900837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.477000Z",
"spacegroup": 5
},
{
"id": "mp-1111455",
"created_at": "2022-09-04T14:42:49.802550Z",
"structure_string": "Cs1 Rb2 Pd1 F6\n1.0\n0.000000 4.812153 4.812153\n4.812153 0.000000 4.812153\n4.812153 4.812153 0.000000\nCs Rb Pd F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Pd\n0.785771 0.214229 0.214229 F\n0.214229 0.214229 0.785771 F\n0.214229 0.785771 0.785771 F\n0.214229 0.785771 0.214229 F\n0.785771 0.214229 0.785771 F\n0.785771 0.785771 0.214229 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Pd",
"F"
],
"chemical_system": "Cs-F-Pd-Rb",
"density": 3.906074105650959,
"density_atomic": 0.044869550946597635,
"volume": 222.86828793766387,
"volume_molar": 13.421442009008219,
"formula_full": "Cs1 Rb2 Pd1 F6",
"formula_reduced": "CsRb2PdF6",
"formula_anonymous": "ABC2D6",
"energy": -43.65294886999999,
"energy_per_atom": -4.365294886999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.88094887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.141000Z",
"spacegroup": 225
},
{
"id": "mp-1246004",
"created_at": "2022-09-04T14:42:49.497281Z",
"structure_string": "V4 Si4 N8\n1.0\n4.980852 0.000000 0.000000\n0.000000 6.328571 0.000000\n0.000000 0.000000 5.222615\nV Si N\n4 4 8\ndirect\n0.574270 0.843466 0.029173 V\n0.425730 0.156534 0.529173 V\n0.925730 0.343466 0.529173 V\n0.074270 0.656534 0.029173 V\n0.593919 0.381107 0.993445 Si\n0.406081 0.618893 0.493445 Si\n0.906081 0.881107 0.493445 Si\n0.093919 0.118893 0.993445 Si\n0.557254 0.407889 0.329670 N\n0.442746 0.592111 0.829670 N\n0.942746 0.907889 0.829670 N\n0.057254 0.092111 0.329670 N\n0.565009 0.859103 0.417712 N\n0.434991 0.140897 0.917712 N\n0.934991 0.359103 0.917712 N\n0.065009 0.640897 0.417712 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"Si",
"N"
],
"chemical_system": "N-Si-V",
"density": 4.318764334472465,
"density_atomic": 0.09719024495591862,
"volume": 164.62557540889955,
"volume_molar": 6.196239923802423,
"formula_full": "V4 Si4 N8",
"formula_reduced": "VSiN2",
"formula_anonymous": "ABC2",
"energy": -137.70371645,
"energy_per_atom": -8.606482278125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.81571645,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0192107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.017000Z",
"spacegroup": 33
},
{
"id": "mp-866580",
"created_at": "2022-09-04T14:42:49.499448Z",
"structure_string": "Ca6 Sn3 S12\n1.0\n5.901806 -10.222227 0.000000\n5.901806 10.222227 0.000000\n0.000000 0.000000 3.928995\nCa Sn S\n6 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500000 Ca\n0.666667 0.333333 0.500000 Ca\n0.000000 0.292323 0.500000 Ca\n0.707677 0.707677 0.500000 Ca\n0.292323 0.000000 0.500000 Ca\n0.000000 0.661144 0.000000 Sn\n0.338856 0.338856 0.000000 Sn\n0.661144 0.000000 0.000000 Sn\n0.000000 0.827564 0.500000 S\n0.172436 0.172436 0.500000 S\n0.827564 0.000000 0.500000 S\n0.000000 0.525345 0.500000 S\n0.474655 0.474655 0.500000 S\n0.525345 0.000000 0.500000 S\n0.755439 0.556571 0.000000 S\n0.443429 0.198868 0.000000 S\n0.801132 0.244561 0.000000 S\n0.244561 0.801132 0.000000 S\n0.556571 0.755439 0.000000 S\n0.198868 0.443429 0.000000 S\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.4375062239646943,
"density_atomic": 0.04429731187943406,
"volume": 474.06939854853096,
"volume_molar": 13.594822133656157,
"formula_full": "Ca6 Sn3 S12",
"formula_reduced": "Ca2SnS4",
"formula_anonymous": "AB2C4",
"energy": -107.42679805,
"energy_per_atom": -5.115561811904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.39079805,
"band_gap": 0.8649000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.792000Z",
"spacegroup": 189
},
{
"id": "mp-1217483",
"created_at": "2022-09-04T14:42:49.511265Z",
"structure_string": "Tl8 Mo24 Br56\n1.0\n0.000000 14.271119 0.000000\n0.000000 0.000000 14.281600\n14.379654 0.000000 0.000000\nTl Mo Br\n8 24 56\ndirect\n0.992682 0.503136 0.999388 Tl\n0.992682 0.996864 0.500612 Tl\n0.507318 0.503136 0.500612 Tl\n0.507318 0.996864 0.999388 Tl\n0.750000 0.250000 0.250000 Tl\n0.250000 0.750000 0.250000 Tl\n0.250000 0.250000 0.750000 Tl\n0.250000 0.750000 0.750000 Tl\n0.622640 0.469993 0.958886 Mo\n0.622640 0.030007 0.541114 Mo\n0.877360 0.469993 0.541114 Mo\n0.877360 0.030007 0.958886 Mo\n0.957267 0.621686 0.469326 Mo\n0.542733 0.621686 0.030674 Mo\n0.542733 0.878314 0.469326 Mo\n0.957267 0.878314 0.030674 Mo\n0.470404 0.958081 0.619996 Mo\n0.029596 0.541919 0.619996 Mo\n0.470404 0.541919 0.880004 Mo\n0.029596 0.958081 0.880004 Mo\n0.380528 0.531258 0.041744 Mo\n0.380528 0.968742 0.458256 Mo\n0.119472 0.531258 0.458256 Mo\n0.119472 0.968742 0.041744 Mo\n0.040434 0.379861 0.531141 Mo\n0.459566 0.379861 0.968859 Mo\n0.459566 0.120139 0.531141 Mo\n0.040434 0.120139 0.968859 Mo\n0.532407 0.041396 0.380241 Mo\n0.967593 0.458604 0.380241 Mo\n0.532407 0.458604 0.119759 Mo\n0.967593 0.041396 0.119759 Mo\n0.631025 0.630575 0.870490 Br\n0.631025 0.869425 0.629510 Br\n0.868975 0.630575 0.629510 Br\n0.868975 0.869425 0.870490 Br\n0.371006 0.370009 0.129076 Br\n0.371006 0.129991 0.370924 Br\n0.128994 0.370009 0.370924 Br\n0.128994 0.129991 0.129076 Br\n0.691593 0.549270 0.108802 Br\n0.691593 0.950730 0.391198 Br\n0.808407 0.549270 0.391198 Br\n0.808407 0.950730 0.108802 Br\n0.109058 0.691650 0.546414 Br\n0.390942 0.691650 0.953586 Br\n0.390942 0.808350 0.546414 Br\n0.109058 0.808350 0.953586 Br\n0.549701 0.108290 0.689583 Br\n0.950299 0.391710 0.689583 Br\n0.549701 0.391710 0.810417 Br\n0.950299 0.108290 0.810417 Br\n0.309110 0.454375 0.891610 Br\n0.309110 0.045625 0.608390 Br\n0.190890 0.454375 0.608390 Br\n0.190890 0.045625 0.891610 Br\n0.889742 0.308624 0.454712 Br\n0.610258 0.308624 0.045288 Br\n0.610258 0.191376 0.454712 Br\n0.889742 0.191376 0.045288 Br\n0.455328 0.890813 0.309245 Br\n0.044672 0.609187 0.309245 Br\n0.455328 0.609187 0.190755 Br\n0.044672 0.890813 0.190755 Br\n0.791427 0.425855 0.903968 Br\n0.791427 0.074145 0.596032 Br\n0.708573 0.425855 0.596032 Br\n0.708573 0.074145 0.903968 Br\n0.903231 0.790700 0.425763 Br\n0.596769 0.790700 0.074237 Br\n0.596769 0.709300 0.425763 Br\n0.903231 0.709300 0.074237 Br\n0.424390 0.902236 0.790087 Br\n0.075610 0.597764 0.790087 Br\n0.424390 0.597764 0.709913 Br\n0.075610 0.902236 0.709913 Br\n0.209723 0.576283 0.098183 Br\n0.209723 0.923717 0.401817 Br\n0.290277 0.576283 0.401817 Br\n0.290277 0.923717 0.098183 Br\n0.098212 0.209579 0.576218 Br\n0.401788 0.209579 0.923782 Br\n0.401788 0.290421 0.576218 Br\n0.098212 0.290421 0.923782 Br\n0.576204 0.098268 0.210160 Br\n0.923796 0.401732 0.210160 Br\n0.576204 0.401732 0.289840 Br\n0.923796 0.098268 0.289840 Br\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Tl",
"Mo",
"Br"
],
"chemical_system": "Br-Mo-Tl",
"density": 4.766262529653279,
"density_atomic": 0.03002612879794009,
"volume": 2930.780740740616,
"volume_molar": 20.056334269814837,
"formula_full": "Tl8 Mo24 Br56",
"formula_reduced": "TlMo3Br7",
"formula_anonymous": "AB3C7",
"energy": -464.53519089,
"energy_per_atom": -5.2788089873863635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.63119089,
"band_gap": 2.2328,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.639000Z",
"spacegroup": 16
},
{
"id": "mp-757349",
"created_at": "2022-09-04T14:42:49.516600Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n5.504643 0.000000 0.000000\n0.000000 7.254028 0.000000\n0.000000 0.000000 10.471417\nLi Si Bi O\n4 4 4 16\ndirect\n0.248530 0.491960 0.157106 Li\n0.748530 0.991960 0.342894 Li\n0.248530 0.008040 0.657106 Li\n0.748530 0.508040 0.842894 Li\n0.751079 0.739086 0.090322 Si\n0.251079 0.239086 0.409678 Si\n0.751079 0.760914 0.590322 Si\n0.251079 0.260914 0.909678 Si\n0.249994 0.980944 0.158288 Bi\n0.749994 0.480944 0.341712 Bi\n0.249994 0.519056 0.658288 Bi\n0.749994 0.019056 0.841712 Bi\n0.193460 0.256742 0.063974 O\n0.038255 0.705749 0.124698 O\n0.591429 0.572879 0.158784 O\n0.673103 0.942288 0.151158 O\n0.173103 0.442288 0.348842 O\n0.091429 0.072879 0.341216 O\n0.538255 0.205749 0.375302 O\n0.693460 0.756742 0.436026 O\n0.193460 0.243258 0.563974 O\n0.038255 0.794251 0.624698 O\n0.591429 0.927121 0.658784 O\n0.673103 0.557712 0.651158 O\n0.173103 0.057712 0.848842 O\n0.091429 0.427121 0.841216 O\n0.538255 0.294251 0.875302 O\n0.693460 0.743258 0.936026 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 4.892741935894344,
"density_atomic": 0.06696443219285797,
"volume": 418.1324187049004,
"volume_molar": 8.993043863429168,
"formula_full": "Li4 Si4 Bi4 O16",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
"energy": -192.75385404,
"energy_per_atom": -6.884066215714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.76185404,
"band_gap": 2.4523,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.266000Z",
"spacegroup": 33
}
]
}