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=72",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=70",
"results": [
{
"id": "mp-1223212",
"created_at": "2022-09-04T14:47:32.573060Z",
"structure_string": "La6 Cu1 Sb15\n1.0\n9.809191 8.053243 0.000000\n-9.809191 8.053243 0.000000\n0.000000 1.157505 4.197407\nLa Cu Sb\n6 1 15\ndirect\n0.324473 0.676713 0.929945 La\n0.676713 0.324473 0.929945 La\n0.268217 0.004602 0.795216 La\n0.727911 0.994881 0.073821 La\n0.994881 0.727911 0.073821 La\n0.004602 0.268217 0.795216 La\n0.259812 0.259812 0.681130 Cu\n0.404549 0.404549 0.021483 Sb\n0.596971 0.596971 0.833723 Sb\n0.466119 0.245899 0.574572 Sb\n0.541641 0.752447 0.279822 Sb\n0.752447 0.541641 0.279822 Sb\n0.245899 0.466119 0.574572 Sb\n0.513286 0.915791 0.716656 Sb\n0.485430 0.081196 0.144008 Sb\n0.081196 0.485430 0.144008 Sb\n0.915791 0.513286 0.716656 Sb\n0.156876 0.156876 0.274931 Sb\n0.852176 0.852176 0.586012 Sb\n0.198745 0.799650 0.432390 Sb\n0.799650 0.198745 0.432390 Sb\n0.993215 0.993215 0.977162 Sb\n",
"nsites": 22,
"nelements": 3,
"elements": [
"La",
"Cu",
"Sb"
],
"chemical_system": "Cu-La-Sb",
"density": 6.819335855292732,
"density_atomic": 0.033174746116978085,
"volume": 663.1550373415186,
"volume_molar": 18.152786275334915,
"formula_full": "La6 Cu1 Sb15",
"formula_reduced": "La6CuSb15",
"formula_anonymous": "AB6C15",
"energy": -114.48666268,
"energy_per_atom": -5.203939212727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.60666268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.944000Z",
"spacegroup": 8
},
{
"id": "mp-22293",
"created_at": "2022-09-04T14:47:32.642878Z",
"structure_string": "Pr4 Zn4 Sn4\n1.0\n2.300782 -3.985072 0.000000\n2.300782 3.985072 0.000000\n0.000000 0.000000 16.631455\nPr Zn Sn\n4 4 4\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.250000 Pr\n0.000000 0.000000 0.750000 Pr\n0.333333 0.666667 0.344883 Zn\n0.666667 0.333333 0.655117 Zn\n0.666667 0.333333 0.844883 Zn\n0.333333 0.666667 0.155117 Zn\n0.333333 0.666667 0.884253 Sn\n0.666667 0.333333 0.115747 Sn\n0.666667 0.333333 0.384253 Sn\n0.333333 0.666667 0.615747 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"Zn",
"Sn"
],
"chemical_system": "Pr-Sn-Zn",
"density": 7.078743507426849,
"density_atomic": 0.03934679493548514,
"volume": 304.9803680242766,
"volume_molar": 15.305289210656637,
"formula_full": "Pr4 Zn4 Sn4",
"formula_reduced": "PrZnSn",
"formula_anonymous": "ABC",
"energy": -47.95233072,
"energy_per_atom": -3.99602756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.95233072,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0297219,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.753000Z",
"spacegroup": 194
},
{
"id": "mp-1204262",
"created_at": "2022-09-04T14:47:32.810075Z",
"structure_string": "Na6 Ir2 S4 N4 Cl8 O20\n1.0\n9.676996 0.000000 0.000000\n0.000000 7.327371 0.000000\n0.000000 3.974329 12.359282\nNa Ir S N Cl O\n6 2 4 4 8 20\ndirect\n0.202087 0.045829 0.237916 Na\n0.702087 0.954171 0.262084 Na\n0.797913 0.954171 0.762084 Na\n0.297913 0.045829 0.737916 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.234265 0.831767 0.520971 S\n0.734265 0.168233 0.979029 S\n0.765735 0.168233 0.479029 S\n0.265735 0.831767 0.020971 S\n0.042279 0.519767 0.876248 N\n0.542279 0.480233 0.623752 N\n0.957721 0.480233 0.123752 N\n0.457721 0.519767 0.376248 N\n0.897325 0.732329 0.620300 Cl\n0.397325 0.267671 0.879700 Cl\n0.102675 0.267671 0.379700 Cl\n0.602675 0.732329 0.120300 Cl\n0.034770 0.130249 0.644017 Cl\n0.534770 0.869751 0.855983 Cl\n0.965230 0.869751 0.355983 Cl\n0.465230 0.130249 0.144017 Cl\n0.298911 0.908765 0.414190 O\n0.798911 0.091235 0.085810 O\n0.701089 0.091235 0.585810 O\n0.201089 0.908765 0.914190 O\n0.301738 0.886741 0.608162 O\n0.801738 0.113259 0.891838 O\n0.698262 0.113259 0.391838 O\n0.198262 0.886741 0.108162 O\n0.199211 0.626681 0.549772 O\n0.699211 0.373319 0.950228 O\n0.800789 0.373319 0.450228 O\n0.300789 0.626681 0.049772 O\n0.450365 0.370436 0.617973 O\n0.950365 0.629564 0.882027 O\n0.549635 0.629564 0.382027 O\n0.049635 0.370436 0.117973 O\n0.552426 0.652890 0.591132 O\n0.052426 0.347110 0.908868 O\n0.447574 0.347110 0.408868 O\n0.947574 0.652890 0.091132 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Na",
"Ir",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Ir-N-Na-O-S",
"density": 2.4827236413630698,
"density_atomic": 0.05020774220969539,
"volume": 876.3588654560801,
"volume_molar": 11.994446463750947,
"formula_full": "Na6 Ir2 S4 N4 Cl8 O20",
"formula_reduced": "Na3IrS2N2(Cl2O5)2",
"formula_anonymous": "AB2C2D3E4F10",
"energy": -247.73431474,
"energy_per_atom": -5.630325335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.08231474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0025072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.844000Z",
"spacegroup": 14
},
{
"id": "mp-1191851",
"created_at": "2022-09-04T14:47:32.952555Z",
"structure_string": "Yb6 Si4 Ni12\n1.0\n-4.349350 4.349350 4.349350\n4.349350 -4.349350 4.349350\n4.349350 4.349350 -4.349350\nYb Si Ni\n6 4 12\ndirect\n0.701381 0.701381 0.000000 Yb\n0.298619 0.000000 0.298619 Yb\n0.000000 0.298619 0.298619 Yb\n0.298619 0.298619 0.000000 Yb\n0.701381 0.000000 0.701381 Yb\n0.000000 0.701381 0.701381 Yb\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.326399 0.326399 0.652798 Ni\n0.673601 0.000000 0.326399 Ni\n0.000000 0.673601 0.326399 Ni\n0.673601 0.326399 0.000000 Ni\n0.326399 0.652798 0.326399 Ni\n0.000000 0.326399 0.673601 Ni\n0.326399 0.673601 0.000000 Ni\n0.326399 0.000000 0.673601 Ni\n0.652798 0.326399 0.326399 Ni\n0.673601 0.673601 0.347202 Ni\n0.673601 0.347202 0.673601 Ni\n0.347202 0.673601 0.673601 Ni\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Yb",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Yb",
"density": 9.359166863802008,
"density_atomic": 0.0668481844941774,
"volume": 329.1039265534016,
"volume_molar": 9.008682592605847,
"formula_full": "Yb6 Si4 Ni12",
"formula_reduced": "Yb3(SiNi3)2",
"formula_anonymous": "A2B3C6",
"energy": -113.21932612,
"energy_per_atom": -5.1463330054545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.21932612,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.399843,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.295000Z",
"spacegroup": 229
},
{
"id": "mp-761454",
"created_at": "2022-09-04T14:47:30.035821Z",
"structure_string": "Sn2 W6 O18\n1.0\n7.719576 0.000000 0.000000\n0.000000 7.593798 0.000000\n0.000000 3.774260 6.602861\nSn W O\n2 6 18\ndirect\n0.250000 0.944270 0.995813 Sn\n0.750000 0.055730 0.004187 Sn\n0.750000 0.996081 0.502686 W\n0.250000 0.003919 0.497314 W\n0.250000 0.493423 0.997376 W\n0.750000 0.506577 0.002624 W\n0.750000 0.497435 0.502732 W\n0.250000 0.502565 0.497268 W\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.250000 0.802504 0.797849 O\n0.750000 0.785241 0.781688 O\n0.250000 0.798248 0.420049 O\n0.750000 0.796767 0.414440 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.750000 0.394232 0.808448 O\n0.250000 0.428667 0.790427 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.250000 0.605768 0.191552 O\n0.750000 0.571333 0.209573 O\n0.250000 0.203233 0.585560 O\n0.750000 0.201752 0.579951 O\n0.750000 0.197496 0.202151 O\n0.250000 0.214759 0.218312 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Sn",
"W",
"O"
],
"chemical_system": "O-Sn-W",
"density": 6.986162289122346,
"density_atomic": 0.06717206591324917,
"volume": 387.065659608836,
"volume_molar": 8.965245713564064,
"formula_full": "Sn2 W6 O18",
"formula_reduced": "Sn(WO3)3",
"formula_anonymous": "AB3C9",
"energy": -228.00588875,
"energy_per_atom": -8.769457259615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.01188875,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2570336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.422000Z",
"spacegroup": 11
},
{
"id": "mp-1216138",
"created_at": "2022-09-04T14:47:28.968921Z",
"structure_string": "Y6 C2 Br6\n1.0\n10.221905 -3.284965 0.000000\n10.221905 3.284965 0.000000\n9.166231 0.000000 5.590934\nY C Br\n6 2 6\ndirect\n0.954539 0.600264 0.308960 Y\n0.600264 0.308960 0.954539 Y\n0.308960 0.954539 0.600264 Y\n0.691040 0.045461 0.399736 Y\n0.399736 0.691040 0.045461 Y\n0.045461 0.399736 0.691040 Y\n0.666670 0.666670 0.666670 C\n0.333330 0.333330 0.333330 C\n0.215581 0.567382 0.891330 Br\n0.567382 0.891330 0.215581 Br\n0.891330 0.215581 0.567382 Br\n0.108670 0.784419 0.432618 Br\n0.432618 0.108670 0.784419 Br\n0.784419 0.432618 0.108670 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Y",
"C",
"Br"
],
"chemical_system": "Br-C-Y",
"density": 4.5856494944180595,
"density_atomic": 0.03728645435740412,
"volume": 375.4714745951693,
"volume_molar": 16.1510147955491,
"formula_full": "Y6 C2 Br6",
"formula_reduced": "Y3CBr3",
"formula_anonymous": "AB3C3",
"energy": -88.59700894,
"energy_per_atom": -6.328357781428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.39300894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0367953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.191000Z",
"spacegroup": 148
},
{
"id": "mp-1173684",
"created_at": "2022-09-04T14:47:28.979487Z",
"structure_string": "Na6 S6 O9\n1.0\n7.715154 0.000000 0.000000\n3.427160 7.026557 0.000000\n1.137180 0.295461 9.386432\nNa S O\n6 6 9\ndirect\n0.802313 0.938878 0.218569 Na\n0.502912 0.082215 0.877356 Na\n0.849466 0.359894 0.800906 Na\n0.875283 0.320237 0.234145 Na\n0.242010 0.002292 0.638969 Na\n0.307758 0.981966 0.255384 Na\n0.652739 0.676479 0.335988 S\n0.055620 0.999428 0.958523 S\n0.981692 0.996514 0.434476 S\n0.779740 0.643771 0.522323 S\n0.584499 0.703749 0.698725 S\n0.888625 0.006549 0.641126 S\n0.244532 0.443438 0.173224 O\n0.503812 0.274787 0.158872 O\n0.836933 0.109994 0.940534 O\n0.254319 0.273690 0.486424 O\n0.168757 0.337043 0.144294 O\n0.493445 0.119054 0.126395 O\n0.427602 0.164611 0.519493 O\n0.063166 0.021549 0.119550 O\n0.151477 0.122066 0.874724 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Na",
"S",
"O"
],
"chemical_system": "Na-O-S",
"density": 1.5478745793441,
"density_atomic": 0.041269725812464964,
"volume": 508.8475774088432,
"volume_molar": 14.592151126385954,
"formula_full": "Na6 S6 O9",
"formula_reduced": "Na2S2O3",
"formula_anonymous": "A2B2C3",
"energy": -93.77963059,
"energy_per_atom": -4.465696694761904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.33063059,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1094965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.941000Z",
"spacegroup": 1
},
{
"id": "mp-755576",
"created_at": "2022-09-04T14:47:28.697732Z",
"structure_string": "Zr8 N8 O4\n1.0\n3.151701 0.000000 0.000000\n0.000000 8.555252 0.000000\n0.000000 0.000000 8.605288\nZr N O\n8 8 4\ndirect\n0.250000 0.001292 0.181776 Zr\n0.750000 0.178757 0.494696 Zr\n0.750000 0.321244 0.994696 Zr\n0.250000 0.498708 0.681776 Zr\n0.750000 0.501292 0.318224 Zr\n0.250000 0.678756 0.005304 Zr\n0.250000 0.821244 0.505304 Zr\n0.750000 0.998708 0.818224 Zr\n0.250000 0.055516 0.624331 N\n0.250000 0.133017 0.952355 N\n0.250000 0.366983 0.452355 N\n0.250000 0.444484 0.124331 N\n0.750000 0.555516 0.875669 N\n0.750000 0.633017 0.547645 N\n0.750000 0.866983 0.047645 N\n0.750000 0.944484 0.375669 N\n0.750000 0.190063 0.226270 O\n0.750000 0.309937 0.726270 O\n0.250000 0.690063 0.273730 O\n0.250000 0.809937 0.773730 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 6.482744422693745,
"density_atomic": 0.08619593200690377,
"volume": 232.02951153655513,
"volume_molar": 6.986571894735894,
"formula_full": "Zr8 N8 O4",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -199.88696578,
"energy_per_atom": -9.994348289,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.25096578,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.339000Z",
"spacegroup": 62
},
{
"id": "mp-1214889",
"created_at": "2022-09-04T14:47:32.779142Z",
"structure_string": "Al11 Re4\n1.0\n5.178275 0.000000 0.000000\n-0.878963 5.115871 0.000000\n-0.014341 -2.397612 8.677877\nAl Re\n11 4\ndirect\n0.811661 0.275700 0.631390 Al\n0.188339 0.724300 0.368610 Al\n0.145164 0.459548 0.872053 Al\n0.854836 0.540452 0.127947 Al\n0.000000 0.000000 0.000000 Al\n0.501596 0.096911 0.871047 Al\n0.498404 0.903089 0.128953 Al\n0.569710 0.322460 0.376881 Al\n0.430290 0.677540 0.623119 Al\n0.937107 0.817053 0.672533 Al\n0.062893 0.182947 0.327467 Al\n0.283861 0.153651 0.603387 Re\n0.716139 0.846349 0.396613 Re\n0.662786 0.611926 0.868074 Re\n0.337214 0.388074 0.131926 Re\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Al",
"Re"
],
"chemical_system": "Al-Re",
"density": 7.523887188449388,
"density_atomic": 0.06524888180492709,
"volume": 229.88899709952295,
"volume_molar": 9.229492664723725,
"formula_full": "Al11 Re4",
"formula_reduced": "Al11Re4",
"formula_anonymous": "A4B11",
"energy": -96.10343189,
"energy_per_atom": -6.406895459333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.10343189,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.310000Z",
"spacegroup": 2
},
{
"id": "mp-757767",
"created_at": "2022-09-04T14:47:32.808778Z",
"structure_string": "Li32 Mn8 P16 O72\n1.0\n6.753744 0.000000 0.000000\n0.000000 14.209890 0.000000\n0.000000 0.000000 14.603739\nLi Mn P O\n32 8 16 72\ndirect\n0.222144 0.997119 0.004477 Li\n0.722144 0.502881 0.004477 Li\n0.754500 0.752799 0.026937 Li\n0.254500 0.747201 0.026937 Li\n0.999707 0.367620 0.127782 Li\n0.499707 0.132380 0.127782 Li\n0.817183 0.971850 0.226115 Li\n0.317183 0.528150 0.226115 Li\n0.817183 0.471850 0.273885 Li\n0.317183 0.028150 0.273885 Li\n0.999707 0.867620 0.372218 Li\n0.499707 0.632380 0.372218 Li\n0.754500 0.252799 0.473063 Li\n0.254500 0.247201 0.473063 Li\n0.222144 0.497119 0.495523 Li\n0.722144 0.002881 0.495523 Li\n0.277856 0.997119 0.504477 Li\n0.777856 0.502881 0.504477 Li\n0.745500 0.752799 0.526937 Li\n0.245500 0.747201 0.526937 Li\n0.500293 0.367620 0.627782 Li\n0.000293 0.132380 0.627782 Li\n0.682817 0.971850 0.726115 Li\n0.182817 0.528150 0.726115 Li\n0.682817 0.471850 0.773885 Li\n0.182817 0.028150 0.773885 Li\n0.500293 0.867620 0.872218 Li\n0.000293 0.632380 0.872218 Li\n0.745500 0.252799 0.973063 Li\n0.245500 0.247201 0.973063 Li\n0.277856 0.497119 0.995523 Li\n0.777856 0.002881 0.995523 Li\n0.248347 0.751533 0.234578 Mn\n0.748347 0.748467 0.234578 Mn\n0.248347 0.251533 0.265422 Mn\n0.748347 0.248467 0.265422 Mn\n0.251653 0.751533 0.734578 Mn\n0.751653 0.748467 0.734578 Mn\n0.251653 0.251533 0.765422 Mn\n0.751653 0.248467 0.765422 Mn\n0.499402 0.895969 0.114167 P\n0.999402 0.604031 0.114167 P\n0.497200 0.359677 0.117379 P\n0.997200 0.140323 0.117379 P\n0.497200 0.859677 0.382621 P\n0.997200 0.640323 0.382621 P\n0.499402 0.395969 0.385833 P\n0.999402 0.104031 0.385833 P\n0.000598 0.895969 0.614167 P\n0.500598 0.604031 0.614167 P\n0.002800 0.359677 0.617379 P\n0.502800 0.140323 0.617379 P\n0.002800 0.859677 0.882621 P\n0.502800 0.640323 0.882621 P\n0.000598 0.395969 0.885833 P\n0.500598 0.104031 0.885833 P\n0.502303 0.910825 0.010302 O\n0.002303 0.589175 0.010302 O\n0.994822 0.215779 0.042378 O\n0.494822 0.284221 0.042378 O\n0.492292 0.461794 0.083127 O\n0.992292 0.038206 0.083127 O\n0.310930 0.835022 0.133173 O\n0.810930 0.664978 0.133173 O\n0.693422 0.839444 0.136979 O\n0.193422 0.660556 0.136979 O\n0.501320 0.987548 0.170935 O\n0.001320 0.512452 0.170935 O\n0.691550 0.349630 0.176330 O\n0.191550 0.150370 0.176330 O\n0.307242 0.351162 0.179136 O\n0.807242 0.148838 0.179136 O\n0.997004 0.800442 0.244280 O\n0.497004 0.699558 0.244280 O\n0.997004 0.300442 0.255720 O\n0.497004 0.199558 0.255720 O\n0.307242 0.851162 0.320864 O\n0.807242 0.648838 0.320864 O\n0.691550 0.849630 0.323670 O\n0.191550 0.650370 0.323670 O\n0.501320 0.487548 0.329065 O\n0.001320 0.012452 0.329065 O\n0.693422 0.339444 0.363021 O\n0.193422 0.160556 0.363021 O\n0.310930 0.335022 0.366827 O\n0.810930 0.164978 0.366827 O\n0.492292 0.961794 0.416873 O\n0.992292 0.538206 0.416873 O\n0.494822 0.784221 0.457622 O\n0.994822 0.715779 0.457622 O\n0.502303 0.410825 0.489698 O\n0.002303 0.089175 0.489698 O\n0.997697 0.910825 0.510302 O\n0.497697 0.589175 0.510302 O\n0.005178 0.284221 0.542378 O\n0.505178 0.215779 0.542378 O\n0.007708 0.461794 0.583127 O\n0.507708 0.038206 0.583127 O\n0.189070 0.835022 0.633173 O\n0.689070 0.664978 0.633173 O\n0.806578 0.839444 0.636979 O\n0.306578 0.660556 0.636979 O\n0.998680 0.987548 0.670935 O\n0.498680 0.512452 0.670935 O\n0.808450 0.349630 0.676330 O\n0.308450 0.150370 0.676330 O\n0.192758 0.351162 0.679136 O\n0.692758 0.148838 0.679136 O\n0.502996 0.800442 0.744280 O\n0.002996 0.699558 0.744280 O\n0.502996 0.300442 0.755720 O\n0.002996 0.199558 0.755720 O\n0.192758 0.851162 0.820864 O\n0.692758 0.648838 0.820864 O\n0.808450 0.849630 0.823670 O\n0.308450 0.650370 0.823670 O\n0.998680 0.487548 0.829065 O\n0.498680 0.012452 0.829065 O\n0.806578 0.339444 0.863021 O\n0.306578 0.160556 0.863021 O\n0.189070 0.335022 0.866827 O\n0.689070 0.164978 0.866827 O\n0.007708 0.961794 0.916873 O\n0.507708 0.538206 0.916873 O\n0.005178 0.784221 0.957622 O\n0.505178 0.715779 0.957622 O\n0.997697 0.410825 0.989698 O\n0.497697 0.089175 0.989698 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.735914365101426,
"density_atomic": 0.0913293982786985,
"volume": 1401.520237869064,
"volume_molar": 6.59386886752827,
"formula_full": "Li32 Mn8 P16 O72",
"formula_reduced": "Li4MnP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -887.08106266,
"energy_per_atom": -6.93032080203125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -824.27306266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3099429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.156000Z",
"spacegroup": 61
},
{
"id": "mp-989699",
"created_at": "2022-09-04T14:47:32.928245Z",
"structure_string": "La1 W1 N3\n1.0\n4.032311 2.328056 0.000000\n-4.032311 2.328056 0.000000\n0.000000 0.000000 3.292368\nLa W N\n1 1 3\ndirect\n0.954582 0.954582 0.954582 La\n0.449186 0.449186 0.449186 W\n0.404070 0.913082 0.404070 N\n0.404070 0.404070 0.913082 N\n0.913082 0.404070 0.404070 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"W",
"N"
],
"chemical_system": "La-N-W",
"density": 9.798895480588964,
"density_atomic": 0.0808880178809465,
"volume": 61.81385242198857,
"volume_molar": 7.4450344040616425,
"formula_full": "La1 W1 N3",
"formula_reduced": "LaWN3",
"formula_anonymous": "ABC3",
"energy": -36.78485928,
"energy_per_atom": -7.3569718559999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.70185928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.568000Z",
"spacegroup": 8
},
{
"id": "mp-973099",
"created_at": "2022-09-04T14:47:38.719811Z",
"structure_string": "La2 Pd1 Ru1\n1.0\n0.000000 3.624432 3.624432\n3.624432 0.000000 3.624432\n3.624432 3.624432 0.000000\nLa Pd Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Pd",
"Ru"
],
"chemical_system": "La-Pd-Ru",
"density": 8.462727678179151,
"density_atomic": 0.04200588386179907,
"volume": 95.2247550167055,
"volume_molar": 14.336421963677918,
"formula_full": "La2 Pd1 Ru1",
"formula_reduced": "La2PdRu",
"formula_anonymous": "ABC2",
"energy": -26.11990906,
"energy_per_atom": -6.529977265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.11990906,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.900000Z",
"spacegroup": 225
}
]
}