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_gap_direct&page=20",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=18",
"results": [
{
"id": "mp-778018",
"created_at": "2022-09-04T14:40:42.380132Z",
"structure_string": "Li8 Cr8 B24 H24 O72\n1.0\n9.214875 0.000000 0.000000\n0.000000 11.651913 0.000000\n0.000000 0.000000 14.163955\nLi Cr B H O\n8 8 24 24 72\ndirect\n0.170113 0.000000 0.250000 Li\n0.501952 0.000000 0.250000 Li\n0.498048 0.000000 0.750000 Li\n0.829887 0.000000 0.750000 Li\n0.670113 0.500000 0.250000 Li\n0.998048 0.500000 0.750000 Li\n0.329887 0.500000 0.750000 Li\n0.001952 0.500000 0.250000 Li\n0.342945 0.237327 0.326688 Cr\n0.657055 0.237327 0.826688 Cr\n0.157055 0.262673 0.826688 Cr\n0.842945 0.262673 0.326688 Cr\n0.157055 0.737327 0.673312 Cr\n0.842945 0.737327 0.173312 Cr\n0.342945 0.762673 0.173312 Cr\n0.657055 0.762673 0.673312 Cr\n0.031432 0.147167 0.081665 B\n0.968568 0.147167 0.581665 B\n0.530798 0.145713 0.075212 B\n0.469202 0.145713 0.575212 B\n0.091273 0.244484 0.445731 B\n0.908727 0.244484 0.945731 B\n0.408727 0.255516 0.945731 B\n0.591273 0.255516 0.445731 B\n0.030798 0.354287 0.075212 B\n0.969202 0.354287 0.575212 B\n0.531432 0.352833 0.081665 B\n0.468568 0.352833 0.581665 B\n0.468568 0.647167 0.918335 B\n0.531432 0.647167 0.418335 B\n0.030798 0.645713 0.424788 B\n0.969202 0.645713 0.924788 B\n0.408727 0.744484 0.554269 B\n0.591273 0.744484 0.054269 B\n0.091273 0.755516 0.054269 B\n0.908727 0.755516 0.554269 B\n0.469202 0.854287 0.924788 B\n0.530798 0.854287 0.424788 B\n0.031432 0.852833 0.418335 B\n0.968568 0.852833 0.918335 B\n0.063211 0.980780 0.084176 H\n0.936789 0.980780 0.584176 H\n0.559941 0.024041 0.423028 H\n0.440059 0.024041 0.923028 H\n0.286156 0.197639 0.698621 H\n0.713844 0.197639 0.198621 H\n0.213844 0.302361 0.198621 H\n0.786156 0.302361 0.698621 H\n0.059941 0.475959 0.423028 H\n0.940059 0.475959 0.923028 H\n0.563211 0.519220 0.084176 H\n0.436789 0.519220 0.584176 H\n0.436789 0.480780 0.915824 H\n0.563211 0.480780 0.415824 H\n0.059941 0.524041 0.076972 H\n0.940059 0.524041 0.576972 H\n0.786156 0.697639 0.801379 H\n0.213844 0.697639 0.301379 H\n0.286156 0.802361 0.801379 H\n0.713844 0.802361 0.301379 H\n0.440059 0.975959 0.576972 H\n0.559941 0.975959 0.076972 H\n0.063211 0.019220 0.415824 H\n0.936789 0.019220 0.915824 H\n0.569617 0.044651 0.118727 O\n0.430383 0.044651 0.618727 O\n0.082037 0.048680 0.124542 O\n0.917963 0.048680 0.624542 O\n0.334890 0.104129 0.287163 O\n0.665110 0.104129 0.787163 O\n0.948076 0.142213 0.001980 O\n0.051924 0.142213 0.501980 O\n0.541662 0.147308 0.491250 O\n0.458338 0.147308 0.991250 O\n0.783721 0.161190 0.243201 O\n0.216279 0.161190 0.743201 O\n0.026498 0.232068 0.350189 O\n0.973502 0.232068 0.850189 O\n0.249339 0.253515 0.433754 O\n0.750661 0.253515 0.933754 O\n0.431646 0.246961 0.622274 O\n0.568354 0.246961 0.122274 O\n0.068354 0.253039 0.122274 O\n0.931646 0.253039 0.622274 O\n0.749339 0.246485 0.433754 O\n0.250661 0.246485 0.933754 O\n0.473502 0.267932 0.850189 O\n0.526498 0.267932 0.350189 O\n0.283721 0.338810 0.243201 O\n0.716279 0.338810 0.743201 O\n0.041662 0.352692 0.491250 O\n0.958338 0.352692 0.991250 O\n0.551924 0.357787 0.501980 O\n0.448076 0.357787 0.001980 O\n0.834890 0.395871 0.287163 O\n0.165110 0.395871 0.787163 O\n0.582037 0.451320 0.124542 O\n0.417963 0.451320 0.624542 O\n0.069617 0.455349 0.118727 O\n0.930383 0.455349 0.618727 O\n0.069617 0.544651 0.381273 O\n0.930383 0.544651 0.881273 O\n0.582037 0.548680 0.375458 O\n0.417963 0.548680 0.875458 O\n0.834890 0.604129 0.212837 O\n0.165110 0.604129 0.712837 O\n0.448076 0.642213 0.498020 O\n0.551924 0.642213 0.998020 O\n0.041662 0.647308 0.008750 O\n0.958338 0.647308 0.508750 O\n0.283721 0.661190 0.256799 O\n0.716279 0.661190 0.756799 O\n0.473502 0.732068 0.649811 O\n0.526498 0.732068 0.149811 O\n0.250661 0.753515 0.566246 O\n0.749339 0.753515 0.066246 O\n0.931646 0.746961 0.877726 O\n0.068354 0.746961 0.377726 O\n0.431646 0.753039 0.877726 O\n0.568354 0.753039 0.377726 O\n0.249339 0.746485 0.066246 O\n0.750661 0.746485 0.566246 O\n0.026498 0.767932 0.149811 O\n0.973502 0.767932 0.649811 O\n0.216279 0.838810 0.756799 O\n0.783721 0.838810 0.256799 O\n0.458338 0.852692 0.508750 O\n0.541662 0.852692 0.008750 O\n0.051924 0.857787 0.998020 O\n0.948076 0.857787 0.498020 O\n0.334890 0.895871 0.212837 O\n0.665110 0.895871 0.712837 O\n0.082037 0.951320 0.375458 O\n0.917963 0.951320 0.875458 O\n0.430383 0.955349 0.881273 O\n0.569617 0.955349 0.381273 O\n",
"nsites": 136,
"nelements": 5,
"elements": [
"Li",
"Cr",
"B",
"H",
"O"
],
"chemical_system": "B-Cr-H-Li-O",
"density": 2.0823474811036466,
"density_atomic": 0.08942679957705629,
"volume": 1520.7969047669321,
"volume_molar": 6.734156638146161,
"formula_full": "Li8 Cr8 B24 H24 O72",
"formula_reduced": "LiCrB3(HO3)3",
"formula_anonymous": "ABC3D3E9",
"energy": -978.51344943,
"energy_per_atom": -7.194951834044118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -913.05744943,
"band_gap": 1.4087,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2629811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.016000Z",
"spacegroup": 60
},
{
"id": "mp-1031240",
"created_at": "2022-09-04T14:40:41.766377Z",
"structure_string": "K1 Mg6 B1 O7\n1.0\n7.896502 0.000000 0.000000\n-0.000000 4.695772 0.000000\n0.000000 0.000000 4.695772\nK Mg B O\n1 6 1 7\ndirect\n0.006424 0.000000 -0.000000 K\n0.005219 0.500000 0.500000 Mg\n0.504892 0.500000 0.500000 Mg\n0.263094 -0.000000 0.500000 Mg\n0.748492 -0.000000 0.500000 Mg\n0.263094 0.500000 -0.000000 Mg\n0.748492 0.500000 0.000000 Mg\n0.501951 0.000000 0.000000 B\n0.676372 0.000000 -0.000000 O\n0.254720 0.500000 0.500000 O\n0.755545 0.500000 0.500000 O\n0.006596 -0.000000 0.500000 O\n0.504256 -0.000000 0.500000 O\n0.006596 0.500000 0.000000 O\n0.504256 0.500000 -0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"K",
"Mg",
"B",
"O"
],
"chemical_system": "B-K-Mg-O",
"density": 2.934792349866521,
"density_atomic": 0.08614746565329248,
"volume": 174.12003807945698,
"volume_molar": 6.990502523007001,
"formula_full": "K1 Mg6 B1 O7",
"formula_reduced": "KMg6BO7",
"formula_anonymous": "ABC6D7",
"energy": -85.36895143,
"energy_per_atom": -5.691263428666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.55995143,
"band_gap": 1.1886,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.951000Z",
"spacegroup": 99
},
{
"id": "mp-1041444",
"created_at": "2022-09-04T14:40:37.685961Z",
"structure_string": "Ca4 V8 Cu8 O32\n1.0\n8.787819 0.000000 0.000000\n0.000000 6.612912 0.000000\n0.000000 0.689373 12.341352\nCa V Cu O\n4 8 8 32\ndirect\n0.167193 0.134791 0.036671 Ca\n0.832807 0.865209 0.963329 Ca\n0.667193 0.865209 0.463329 Ca\n0.332807 0.134791 0.536671 Ca\n0.462905 0.092512 0.841045 V\n0.037095 0.092512 0.341045 V\n0.090972 0.605737 0.140983 V\n0.962905 0.907488 0.658955 V\n0.909028 0.394263 0.859017 V\n0.590972 0.394263 0.359017 V\n0.409028 0.605737 0.640983 V\n0.537095 0.907488 0.158955 V\n0.183243 0.761998 0.852048 Cu\n0.052210 0.393770 0.633518 Cu\n0.947790 0.606230 0.366482 Cu\n0.816757 0.238002 0.147952 Cu\n0.316757 0.761998 0.352048 Cu\n0.447790 0.393770 0.133518 Cu\n0.683243 0.238002 0.647952 Cu\n0.552210 0.606230 0.866482 Cu\n0.225091 0.019242 0.377261 O\n0.002814 0.677579 0.603756 O\n0.584618 0.194525 0.457271 O\n0.084618 0.805475 0.042729 O\n0.274909 0.019242 0.877261 O\n0.774909 0.980758 0.622739 O\n0.089208 0.103079 0.612980 O\n0.913048 0.496886 0.133213 O\n0.586952 0.496886 0.633213 O\n0.873278 0.330219 0.721062 O\n0.373278 0.669781 0.778938 O\n0.086952 0.503114 0.866787 O\n0.910792 0.896921 0.387020 O\n0.518536 0.878027 0.299197 O\n0.266780 0.439984 0.604555 O\n0.233220 0.439984 0.104555 O\n0.018536 0.121973 0.200803 O\n0.413048 0.503114 0.366787 O\n0.481464 0.121973 0.700803 O\n0.415382 0.805475 0.542729 O\n0.497186 0.677579 0.103756 O\n0.126722 0.669781 0.278938 O\n0.725091 0.980758 0.122739 O\n0.410792 0.103079 0.112980 O\n0.915382 0.194525 0.957271 O\n0.766780 0.560016 0.895445 O\n0.997186 0.322421 0.396244 O\n0.502814 0.322421 0.896244 O\n0.589208 0.896921 0.887020 O\n0.733220 0.560016 0.395445 O\n0.626722 0.330219 0.221062 O\n0.981464 0.878027 0.799197 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"V",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O-V",
"density": 3.6771871525418285,
"density_atomic": 0.07250479975343072,
"volume": 717.1938985672396,
"volume_molar": 8.305851171894384,
"formula_full": "Ca4 V8 Cu8 O32",
"formula_reduced": "CaV2(CuO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -381.77660941,
"energy_per_atom": -7.34185787326923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.19260941,
"band_gap": 0.2166000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9990593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.540000Z",
"spacegroup": 14
},
{
"id": "mp-1025663",
"created_at": "2022-09-04T14:40:41.904044Z",
"structure_string": "Mo1 W2 Se2 S4\n1.0\n1.615629 -2.798351 0.000000\n1.615629 2.798351 0.000000\n0.000000 0.000000 29.678001\nMo W Se S\n1 2 2 4\ndirect\n0.666667 0.333333 0.000000 Mo\n0.333333 0.666667 0.768639 W\n0.333333 0.666667 0.231361 W\n0.333333 0.666667 0.057482 Se\n0.333333 0.666667 0.942518 Se\n0.666667 0.333333 0.716161 S\n0.666667 0.333333 0.178874 S\n0.666667 0.333333 0.821126 S\n0.666667 0.333333 0.283839 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.6396590288388735,
"density_atomic": 0.033537759114104386,
"volume": 268.35424422304436,
"volume_molar": 17.956300358384333,
"formula_full": "Mo1 W2 Se2 S4",
"formula_reduced": "MoW2(SeS2)2",
"formula_anonymous": "AB2C2D4",
"energy": -70.06708271000001,
"energy_per_atom": -7.785231412222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.11108271,
"band_gap": 1.1235000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.366000Z",
"spacegroup": 187
},
{
"id": "mp-768243",
"created_at": "2022-09-04T14:40:37.947178Z",
"structure_string": "Tm8 Ti4 O20\n1.0\n3.591022 0.000000 0.000000\n0.000000 7.403885 0.000000\n0.000000 0.000000 15.351633\nTm Ti O\n8 4 20\ndirect\n0.250000 0.101032 0.084406 Tm\n0.250000 0.160061 0.737572 Tm\n0.750000 0.339939 0.237572 Tm\n0.750000 0.398968 0.584406 Tm\n0.250000 0.601032 0.415594 Tm\n0.250000 0.660061 0.762428 Tm\n0.750000 0.839939 0.262428 Tm\n0.750000 0.898968 0.915594 Tm\n0.250000 0.115547 0.423229 Ti\n0.750000 0.384453 0.923229 Ti\n0.250000 0.615547 0.076771 Ti\n0.750000 0.884453 0.576771 Ti\n0.750000 0.071932 0.174596 O\n0.750000 0.074855 0.453477 O\n0.750000 0.120193 0.648866 O\n0.750000 0.155100 0.995653 O\n0.250000 0.251387 0.322112 O\n0.750000 0.248613 0.822112 O\n0.250000 0.344900 0.495653 O\n0.250000 0.379807 0.148866 O\n0.250000 0.425145 0.953477 O\n0.250000 0.428068 0.674596 O\n0.750000 0.571932 0.325404 O\n0.750000 0.574855 0.046523 O\n0.750000 0.620193 0.851134 O\n0.750000 0.655100 0.504347 O\n0.250000 0.751387 0.177888 O\n0.750000 0.748613 0.677888 O\n0.250000 0.844900 0.004347 O\n0.250000 0.879807 0.351134 O\n0.250000 0.925145 0.546523 O\n0.250000 0.928068 0.825404 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Tm",
"Ti",
"O"
],
"chemical_system": "O-Ti-Tm",
"density": 7.579023428375093,
"density_atomic": 0.07840028989141098,
"volume": 408.16175608944667,
"volume_molar": 7.681273587560734,
"formula_full": "Tm8 Ti4 O20",
"formula_reduced": "Tm2TiO5",
"formula_anonymous": "AB2C5",
"energy": -290.61578515,
"energy_per_atom": -9.0817432859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.87578515,
"band_gap": 2.9482,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.621000Z",
"spacegroup": 62
},
{
"id": "mp-1223991",
"created_at": "2022-09-04T14:40:41.988884Z",
"structure_string": "Ho2 V1 P1 O8\n1.0\n-3.541522 3.541522 3.088815\n3.541522 -3.541522 3.088815\n3.541522 3.541522 -3.088815\nHo V P O\n2 1 1 8\ndirect\n0.000000 0.000000 0.000000 Ho\n0.250000 0.750000 0.500000 Ho\n0.500000 0.500000 0.000000 V\n0.750000 0.250000 0.500000 P\n0.907997 0.580311 0.672314 O\n0.496001 0.682023 0.813977 O\n0.868046 0.682023 0.186023 O\n0.907997 0.235683 0.327686 O\n0.317977 0.131954 0.813977 O\n0.764317 0.092003 0.672314 O\n0.419689 0.092003 0.327686 O\n0.317977 0.503999 0.186023 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ho",
"V",
"P",
"O"
],
"chemical_system": "Ho-O-P-V",
"density": 5.783982233837265,
"density_atomic": 0.07743716930783988,
"volume": 154.9643421532597,
"volume_molar": 7.776809010231095,
"formula_full": "Ho2 V1 P1 O8",
"formula_reduced": "Ho2VPO8",
"formula_anonymous": "ABC2D8",
"energy": -103.48271927,
"energy_per_atom": -8.623559939166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.28671927,
"band_gap": 3.0097,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.28e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.608000Z",
"spacegroup": 119
},
{
"id": "mp-1210039",
"created_at": "2022-09-04T14:40:37.528742Z",
"structure_string": "Na4 Sr4 V4 F24\n1.0\n5.493175 0.000000 0.000000\n0.000000 9.504874 0.000000\n0.000000 0.000000 10.544239\nNa Sr V F\n4 4 4 24\ndirect\n0.044031 0.646645 0.083100 Na\n0.455969 0.353355 0.583099 Na\n0.955969 0.146645 0.416901 Na\n0.544031 0.853355 0.916901 Na\n0.505693 0.314424 0.177080 Sr\n0.994307 0.685576 0.677080 Sr\n0.494307 0.814424 0.322920 Sr\n0.005693 0.185576 0.822920 Sr\n0.037026 0.000496 0.126644 V\n0.462974 0.999504 0.626644 V\n0.962974 0.500496 0.373356 V\n0.537026 0.499504 0.873356 V\n0.208938 0.143006 0.585677 F\n0.291062 0.856994 0.085677 F\n0.791062 0.643006 0.914323 F\n0.708938 0.356994 0.414323 F\n0.212760 0.623121 0.296112 F\n0.287240 0.376879 0.796112 F\n0.787240 0.123121 0.203888 F\n0.712760 0.876879 0.703888 F\n0.219767 0.160494 0.047904 F\n0.280233 0.839506 0.547904 F\n0.780233 0.660494 0.452096 F\n0.719767 0.339506 0.952096 F\n0.158523 0.337855 0.316923 F\n0.341477 0.662145 0.816923 F\n0.841477 0.837855 0.183077 F\n0.658523 0.162145 0.683077 F\n0.359318 0.504640 0.034935 F\n0.140682 0.495360 0.534935 F\n0.640682 0.004640 0.465065 F\n0.859318 0.995360 0.965065 F\n0.220647 0.021238 0.285300 F\n0.279353 0.978762 0.785300 F\n0.779353 0.521238 0.214700 F\n0.720647 0.478762 0.714700 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Sr",
"V",
"F"
],
"chemical_system": "F-Na-Sr-V",
"density": 3.324385382001378,
"density_atomic": 0.06539092195242618,
"volume": 550.5351343140728,
"volume_molar": 9.209444644902367,
"formula_full": "Na4 Sr4 V4 F24",
"formula_reduced": "NaSrVF6",
"formula_anonymous": "ABCD6",
"energy": -221.62249734,
"energy_per_atom": -6.1561804816666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.73449734,
"band_gap": 2.5448,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.680000Z",
"spacegroup": 19
},
{
"id": "mp-1214725",
"created_at": "2022-09-04T14:40:38.320911Z",
"structure_string": "Ba4 Ca2 Fe4 Co2 F28\n1.0\n2.716391 6.961843 0.000000\n-2.716391 6.961843 0.000000\n0.000000 0.337438 15.070794\nBa Ca Fe Co F\n4 2 4 2 28\ndirect\n0.644518 0.738535 0.880157 Ba\n0.355482 0.261465 0.119843 Ba\n0.261465 0.355482 0.619843 Ba\n0.738535 0.644518 0.380157 Ba\n0.941630 0.058370 0.750000 Ca\n0.058370 0.941630 0.250000 Ca\n0.611356 0.624255 0.623276 Fe\n0.388644 0.375745 0.376724 Fe\n0.375745 0.388644 0.876724 Fe\n0.624255 0.611356 0.123276 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.339480 0.911401 0.702945 F\n0.660520 0.088599 0.297055 F\n0.088599 0.660520 0.797055 F\n0.911401 0.339480 0.202945 F\n0.394980 0.769312 0.515921 F\n0.605020 0.230688 0.484079 F\n0.230688 0.605020 0.984079 F\n0.769312 0.394980 0.015921 F\n0.693566 0.806765 0.585875 F\n0.306434 0.193235 0.414125 F\n0.193235 0.306434 0.914125 F\n0.806765 0.693566 0.085875 F\n0.862218 0.025834 0.118798 F\n0.137782 0.974166 0.881202 F\n0.974166 0.137782 0.381202 F\n0.025834 0.862218 0.618798 F\n0.577449 0.400587 0.658213 F\n0.422551 0.599413 0.341787 F\n0.599413 0.422551 0.841787 F\n0.400587 0.577449 0.158213 F\n0.547378 0.128977 0.778367 F\n0.452622 0.871023 0.221633 F\n0.871023 0.452622 0.721633 F\n0.128977 0.547378 0.278367 F\n0.670929 0.079291 0.952014 F\n0.329071 0.920709 0.047986 F\n0.920709 0.329071 0.547986 F\n0.079291 0.670929 0.452014 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Fe",
"Co",
"F"
],
"chemical_system": "Ba-Ca-Co-F-Fe",
"density": 4.377526941618899,
"density_atomic": 0.07017418123038227,
"volume": 570.0102131392135,
"volume_molar": 8.581704345404864,
"formula_full": "Ba4 Ca2 Fe4 Co2 F28",
"formula_reduced": "Ba2CaFe2CoF14",
"formula_anonymous": "ABC2D2E14",
"energy": -246.17730375,
"energy_per_atom": -6.15443259375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.94130375,
"band_gap": 2.6655,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9694919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.548000Z",
"spacegroup": 15
},
{
"id": "mp-1038206",
"created_at": "2022-09-04T14:40:42.174669Z",
"structure_string": "Na1 Mg30 Al1 O32\n1.0\n8.522744 0.000000 0.000000\n0.000000 8.522744 0.000000\n0.000000 0.000000 8.508486\nNa Mg Al O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249917 0.000000 0.252774 Mg\n0.249917 0.000000 0.747226 Mg\n0.750083 0.000000 0.252774 Mg\n0.750083 0.000000 0.747226 Mg\n0.249954 0.500000 0.251321 Mg\n0.249954 0.500000 0.748679 Mg\n0.750046 0.500000 0.251321 Mg\n0.750046 0.500000 0.748679 Mg\n0.000000 0.249917 0.252774 Mg\n0.000000 0.249917 0.747226 Mg\n0.500000 0.249954 0.251321 Mg\n0.500000 0.249954 0.748679 Mg\n0.000000 0.750083 0.252774 Mg\n0.000000 0.750083 0.747226 Mg\n0.500000 0.750046 0.251321 Mg\n0.500000 0.750046 0.748679 Mg\n0.250295 0.250295 0.000000 Mg\n0.248967 0.248967 0.500000 Mg\n0.749705 0.250295 0.000000 Mg\n0.751033 0.248967 0.500000 Mg\n0.250295 0.749705 0.000000 Mg\n0.248967 0.751033 0.500000 Mg\n0.749705 0.749705 0.000000 Mg\n0.751033 0.751033 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.238153 0.000000 O\n0.000000 0.261438 0.500000 O\n0.500000 0.248554 0.000000 O\n0.500000 0.251651 0.500000 O\n0.000000 0.761847 0.000000 O\n0.000000 0.738562 0.500000 O\n0.500000 0.751446 0.000000 O\n0.500000 0.748349 0.500000 O\n0.249680 0.249680 0.249195 O\n0.249680 0.249680 0.750805 O\n0.750320 0.249680 0.249195 O\n0.750320 0.249680 0.750805 O\n0.249680 0.750320 0.249195 O\n0.249680 0.750320 0.750805 O\n0.750320 0.750320 0.249195 O\n0.750320 0.750320 0.750805 O\n0.000000 0.000000 0.223326 O\n0.000000 0.000000 0.776674 O\n0.500000 0.000000 0.245396 O\n0.500000 0.000000 0.754604 O\n0.000000 0.500000 0.245396 O\n0.000000 0.500000 0.754604 O\n0.500000 0.500000 0.248495 O\n0.500000 0.500000 0.751505 O\n0.238153 0.000000 0.000000 O\n0.261438 0.000000 0.500000 O\n0.761847 0.000000 0.000000 O\n0.738562 0.000000 0.500000 O\n0.248554 0.500000 0.000000 O\n0.251651 0.500000 0.500000 O\n0.751446 0.500000 0.000000 O\n0.748349 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-Na-O",
"density": 3.468953767330423,
"density_atomic": 0.10355445757673973,
"volume": 618.0323039457029,
"volume_molar": 5.815433638418948,
"formula_full": "Na1 Mg30 Al1 O32",
"formula_reduced": "NaMg30AlO32",
"formula_anonymous": "ABC30D32",
"energy": -405.432872,
"energy_per_atom": -6.334888625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.448872,
"band_gap": 4.3813,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0126107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.971000Z",
"spacegroup": 123
},
{
"id": "mp-29295",
"created_at": "2022-09-04T14:40:42.213172Z",
"structure_string": "Sr12 Sb16 S36\n1.0\n4.062633 0.000000 0.000000\n0.000000 16.723424 0.000000\n0.000000 0.000000 24.481343\nSr Sb S\n12 16 36\ndirect\n0.756338 0.378089 0.055137 Sr\n0.256338 0.621911 0.944863 Sr\n0.256338 0.121911 0.555137 Sr\n0.756338 0.878089 0.444863 Sr\n0.757505 0.174853 0.176028 Sr\n0.257505 0.825147 0.823972 Sr\n0.257505 0.325147 0.676028 Sr\n0.757505 0.674853 0.323972 Sr\n0.760196 0.443441 0.233542 Sr\n0.260196 0.556559 0.766458 Sr\n0.260196 0.056559 0.733542 Sr\n0.760196 0.943441 0.266458 Sr\n0.727232 0.832400 0.988741 Sb\n0.227232 0.167600 0.011259 Sb\n0.227232 0.667600 0.488741 Sb\n0.727232 0.332400 0.511259 Sb\n0.236878 0.090924 0.394521 Sb\n0.736878 0.909076 0.605479 Sb\n0.736878 0.409076 0.894521 Sb\n0.236878 0.590924 0.105479 Sb\n0.205684 0.257000 0.322510 Sb\n0.705684 0.743000 0.677490 Sb\n0.705684 0.243000 0.822510 Sb\n0.205684 0.757000 0.177490 Sb\n0.209480 0.472520 0.389174 Sb\n0.709480 0.527480 0.610826 Sb\n0.709480 0.027480 0.889174 Sb\n0.209480 0.972520 0.110826 Sb\n0.786682 0.640975 0.192382 S\n0.286682 0.359025 0.807618 S\n0.286682 0.859025 0.692382 S\n0.786682 0.140975 0.307618 S\n0.766687 0.561144 0.037489 S\n0.266687 0.438856 0.962511 S\n0.266687 0.938856 0.537489 S\n0.766687 0.061144 0.462511 S\n0.255908 0.451623 0.138307 S\n0.755908 0.548377 0.861693 S\n0.755908 0.048377 0.638307 S\n0.255908 0.951623 0.361693 S\n0.254835 0.251937 0.093447 S\n0.754835 0.748063 0.906553 S\n0.754835 0.248063 0.593447 S\n0.772543 0.563959 0.427856 S\n0.254835 0.751937 0.406553 S\n0.278152 0.132718 0.847009 S\n0.278152 0.632718 0.652991 S\n0.778152 0.367282 0.347009 S\n0.257109 0.541782 0.300219 S\n0.757109 0.458218 0.699781 S\n0.757109 0.958218 0.800219 S\n0.257109 0.041782 0.199781 S\n0.247592 0.797197 0.273823 S\n0.747592 0.202803 0.726177 S\n0.747592 0.702803 0.773823 S\n0.247592 0.297197 0.226177 S\n0.255280 0.256211 0.468204 S\n0.755280 0.743789 0.531796 S\n0.755280 0.243789 0.968204 S\n0.255280 0.756211 0.031796 S\n0.772543 0.063959 0.072144 S\n0.272543 0.936041 0.927856 S\n0.272543 0.436041 0.572144 S\n0.778152 0.867282 0.152991 S\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Sr",
"Sb",
"S"
],
"chemical_system": "S-Sb-Sr",
"density": 4.1470692285800075,
"density_atomic": 0.03847795146907886,
"volume": 1663.2902105360477,
"volume_molar": 15.650887144653305,
"formula_full": "Sr12 Sb16 S36",
"formula_reduced": "Sr3Sb4S9",
"formula_anonymous": "A3B4C9",
"energy": -315.93162486,
"energy_per_atom": -4.9364316384375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.82362486,
"band_gap": 0.9962,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0834573,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.398000Z",
"spacegroup": 33
},
{
"id": "mp-757456",
"created_at": "2022-09-04T14:40:37.724636Z",
"structure_string": "Li8 Fe2 P12 O36\n1.0\n3.893298 6.252916 0.000000\n-3.893298 6.252916 0.000000\n0.000000 0.881278 13.931527\nLi Fe P O\n8 2 12 36\ndirect\n0.960474 0.701248 0.922740 Li\n0.701248 0.960474 0.422740 Li\n0.784210 0.556084 0.546966 Li\n0.556084 0.784210 0.046966 Li\n0.443916 0.215790 0.953034 Li\n0.215790 0.443916 0.453034 Li\n0.298752 0.039526 0.577260 Li\n0.039526 0.298752 0.077260 Li\n0.373686 0.626314 0.750000 Fe\n0.626314 0.373686 0.250000 Fe\n0.964566 0.851664 0.614208 P\n0.851664 0.964566 0.114208 P\n0.630208 0.906622 0.750773 P\n0.906622 0.630208 0.250773 P\n0.769725 0.400172 0.889199 P\n0.400172 0.769725 0.389199 P\n0.599828 0.230275 0.610801 P\n0.230275 0.599828 0.110801 P\n0.093378 0.369792 0.749227 P\n0.369792 0.093378 0.249227 P\n0.148336 0.035434 0.885792 P\n0.035434 0.148336 0.385792 P\n0.865737 0.814252 0.714421 O\n0.916172 0.752666 0.534308 O\n0.814252 0.865737 0.214421 O\n0.752666 0.916172 0.034308 O\n0.630129 0.901483 0.857484 O\n0.901483 0.630129 0.357485 O\n0.811413 0.503942 0.969475 O\n0.523347 0.811301 0.697275 O\n0.859972 0.449557 0.788331 O\n0.503942 0.811413 0.469475 O\n0.811301 0.523347 0.197275 O\n0.449557 0.859972 0.288331 O\n0.903944 0.156907 0.900649 O\n0.191699 0.821312 0.866593 O\n0.557894 0.433368 0.870756 O\n0.156907 0.903944 0.400649 O\n0.566632 0.442106 0.629244 O\n0.821312 0.191699 0.366593 O\n0.178688 0.808301 0.633407 O\n0.433368 0.557894 0.370756 O\n0.843093 0.096056 0.599351 O\n0.442106 0.566632 0.129244 O\n0.808301 0.178688 0.133407 O\n0.096056 0.843093 0.099351 O\n0.550443 0.140028 0.711669 O\n0.188699 0.476653 0.802725 O\n0.496058 0.188587 0.530525 O\n0.140028 0.550443 0.211669 O\n0.476653 0.188699 0.302725 O\n0.188587 0.496058 0.030525 O\n0.098517 0.369871 0.642516 O\n0.369871 0.098517 0.142516 O\n0.247334 0.083828 0.965692 O\n0.185748 0.134263 0.785579 O\n0.083828 0.247334 0.465692 O\n0.134263 0.185748 0.285579 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.7292848579679125,
"density_atomic": 0.08550648143844085,
"volume": 678.3111528423287,
"volume_molar": 7.042905588783411,
"formula_full": "Li8 Fe2 P12 O36",
"formula_reduced": "Li4Fe(PO3)6",
"formula_anonymous": "AB4C6D18",
"energy": -423.95359066,
"energy_per_atom": -7.309544666551724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.70959066,
"band_gap": 4.8517,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.023000Z",
"spacegroup": 15
},
{
"id": "mp-1220690",
"created_at": "2022-09-04T14:40:43.486376Z",
"structure_string": "Na1 Y1 Zr1 S4\n1.0\n3.868924 0.000000 0.000000\n0.000000 6.597217 0.000000\n0.000000 2.145173 6.706879\nNa Y Zr S\n1 1 1 4\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Zr\n0.500000 0.776502 0.220680 S\n0.000000 0.243369 0.220135 S\n0.500000 0.223498 0.779320 S\n0.000000 0.756631 0.779865 S\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Na",
"Y",
"Zr",
"S"
],
"chemical_system": "Na-S-Y-Zr",
"density": 3.21442615243004,
"density_atomic": 0.04089089353447692,
"volume": 171.1872594346218,
"volume_molar": 14.72733960905615,
"formula_full": "Na1 Y1 Zr1 S4",
"formula_reduced": "NaYZrS4",
"formula_anonymous": "ABCD4",
"energy": -46.54841244,
"energy_per_atom": -6.649773205714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.53641244,
"band_gap": 1.0797999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.375000Z",
"spacegroup": 10
}
]
}