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=total_magnetization&page=54",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=52",
"results": [
{
"id": "mp-1221530",
"created_at": "2022-09-04T14:43:57.031785Z",
"structure_string": "Mn2 Zn8 S10\n1.0\n1.938000 16.782093 0.000000\n-1.938000 16.782093 0.000000\n0.000000 0.004205 6.349264\nMn Zn S\n2 8 10\ndirect\n0.867276 0.867276 0.001375 Mn\n0.266261 0.266261 0.001109 Mn\n0.933579 0.933579 0.499714 Zn\n0.333296 0.333296 0.499380 Zn\n0.733003 0.733003 0.499854 Zn\n0.133308 0.133308 0.499849 Zn\n0.533353 0.533353 0.499822 Zn\n0.466980 0.466980 0.999619 Zn\n0.666307 0.666307 0.999460 Zn\n0.066662 0.066662 0.999353 Zn\n0.934532 0.934533 0.872766 S\n0.333303 0.333303 0.867770 S\n0.731906 0.731906 0.870540 S\n0.133178 0.133178 0.874404 S\n0.533449 0.533449 0.874393 S\n0.466601 0.466601 0.373963 S\n0.866715 0.866715 0.379195 S\n0.266665 0.266665 0.379260 S\n0.666635 0.666635 0.373797 S\n0.066636 0.066636 0.374377 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"S"
],
"chemical_system": "Mn-S-Zn",
"density": 3.8348843278147564,
"density_atomic": 0.0484257904697614,
"volume": 413.00306729094353,
"volume_molar": 12.435813027689068,
"formula_full": "Mn2 Zn8 S10",
"formula_reduced": "MnZn4S5",
"formula_anonymous": "AB4C5",
"energy": -88.35965545,
"energy_per_atom": -4.4179827725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.32965545,
"band_gap": 0.8133000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.339000Z",
"spacegroup": 8
},
{
"id": "mp-1211141",
"created_at": "2022-09-04T14:44:16.875292Z",
"structure_string": "Na20 Al4 H32 O32\n1.0\n9.563422 0.000000 0.000000\n0.000000 9.563422 0.000000\n0.000000 0.000000 9.718879\nNa Al H O\n20 4 32 32\ndirect\n0.624880 0.624880 0.000000 Na\n0.375120 0.375120 0.500000 Na\n0.875120 0.124880 0.250000 Na\n0.124880 0.875120 0.750000 Na\n0.113330 0.371528 0.277436 Na\n0.886670 0.628472 0.777436 Na\n0.128472 0.613330 0.527436 Na\n0.386670 0.871528 0.972564 Na\n0.871528 0.386670 0.027436 Na\n0.613330 0.128472 0.472564 Na\n0.371528 0.113330 0.722564 Na\n0.628472 0.886670 0.222564 Na\n0.378041 0.131040 0.233309 Na\n0.621959 0.868960 0.733309 Na\n0.368960 0.878041 0.483309 Na\n0.121959 0.631040 0.016691 Na\n0.631040 0.121959 0.983309 Na\n0.878041 0.368960 0.516691 Na\n0.131040 0.378041 0.766691 Na\n0.868960 0.621959 0.266691 Na\n0.129435 0.129435 0.000000 Al\n0.870565 0.870565 0.500000 Al\n0.370565 0.629435 0.250000 Al\n0.629435 0.370565 0.750000 Al\n0.210454 0.363268 0.049502 H\n0.789546 0.636732 0.549502 H\n0.136732 0.710454 0.299502 H\n0.289546 0.863268 0.200498 H\n0.863268 0.289546 0.799502 H\n0.710454 0.136732 0.700498 H\n0.363268 0.210454 0.950498 H\n0.636732 0.789546 0.450498 H\n0.446824 0.386705 0.206857 H\n0.553176 0.613295 0.706857 H\n0.113295 0.946824 0.456857 H\n0.053176 0.886705 0.043143 H\n0.886705 0.053176 0.956857 H\n0.946824 0.113295 0.543143 H\n0.386705 0.446824 0.793143 H\n0.613295 0.553176 0.293143 H\n0.267014 0.127835 0.461898 H\n0.732986 0.872165 0.961898 H\n0.372165 0.767014 0.711898 H\n0.232986 0.627835 0.788102 H\n0.627835 0.232986 0.211898 H\n0.767014 0.372165 0.288102 H\n0.127835 0.267014 0.538102 H\n0.872165 0.732986 0.038102 H\n0.139158 0.037044 0.230634 H\n0.860842 0.962956 0.730634 H\n0.462956 0.639158 0.480634 H\n0.360842 0.537044 0.019366 H\n0.537044 0.360842 0.980634 H\n0.639158 0.462956 0.519366 H\n0.037044 0.139158 0.769366 H\n0.962956 0.860842 0.269366 H\n0.129380 0.133910 0.201311 O\n0.870620 0.866090 0.701311 O\n0.366090 0.629380 0.451311 O\n0.370620 0.633910 0.048689 O\n0.633910 0.370620 0.951311 O\n0.629380 0.366090 0.548689 O\n0.133910 0.129380 0.798689 O\n0.866090 0.870620 0.298689 O\n0.366894 0.119762 0.476393 O\n0.633106 0.880238 0.976393 O\n0.380238 0.866894 0.726393 O\n0.133106 0.619762 0.773607 O\n0.619762 0.133106 0.226393 O\n0.866894 0.380238 0.273607 O\n0.119762 0.366894 0.523607 O\n0.880238 0.633106 0.023607 O\n0.361108 0.425572 0.244743 O\n0.638892 0.574428 0.744743 O\n0.074428 0.861108 0.494743 O\n0.138892 0.925572 0.005257 O\n0.925572 0.138892 0.994743 O\n0.861108 0.074428 0.505257 O\n0.425572 0.361108 0.755257 O\n0.574428 0.638892 0.255257 O\n0.124149 0.333485 0.005353 O\n0.875851 0.666515 0.505353 O\n0.166515 0.624149 0.255353 O\n0.375851 0.833485 0.244647 O\n0.833485 0.375851 0.755353 O\n0.624149 0.166515 0.744647 O\n0.333485 0.124149 0.994647 O\n0.666515 0.875851 0.494647 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Na",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Na-O",
"density": 2.0772752598997934,
"density_atomic": 0.09900106278176425,
"volume": 888.8793466185838,
"volume_molar": 6.082905163629479,
"formula_full": "Na20 Al4 H32 O32",
"formula_reduced": "Na5Al(HO)8",
"formula_anonymous": "AB5C8D8",
"energy": -459.61414229,
"energy_per_atom": -5.222887980568182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.63014229,
"band_gap": 3.1712,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.117000Z",
"spacegroup": 92
},
{
"id": "mp-753316",
"created_at": "2022-09-04T14:43:18.029943Z",
"structure_string": "Li2 Ag1 F5\n1.0\n3.658040 0.000000 0.000000\n0.922420 4.927742 0.000000\n0.584960 0.177608 5.930014\nLi Ag F\n2 1 5\ndirect\n0.364950 0.211564 0.433473 Li\n0.830167 0.633087 0.588969 Li\n0.925257 0.036735 0.006404 Ag\n0.002979 0.166403 0.690550 F\n0.204934 0.293562 0.120631 F\n0.364629 0.556348 0.524806 F\n0.648466 0.775334 0.894496 F\n0.788618 0.941666 0.326019 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 3.366979533311392,
"density_atomic": 0.07484070271809867,
"volume": 106.89370502216525,
"volume_molar": 8.046611725017476,
"formula_full": "Li2 Ag1 F5",
"formula_reduced": "Li2AgF5",
"formula_anonymous": "AB2C5",
"energy": -33.94430672,
"energy_per_atom": -4.24303834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.63430672,
"band_gap": 0.6790000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.899000Z",
"spacegroup": 1
},
{
"id": "mp-1520117",
"created_at": "2022-09-04T14:43:14.584091Z",
"structure_string": "K1 Sr1 La1 Se1 O6\n1.0\n0.000000 -4.169344 -4.169344\n4.169344 0.000000 -4.169344\n4.169344 -4.169344 0.000000\nK Sr La Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Se\n0.720305 0.279695 0.279695 O\n0.279695 0.720305 0.720305 O\n0.720305 0.279695 0.720305 O\n0.279695 0.720305 0.279695 O\n0.720305 0.720305 0.279695 O\n0.279695 0.279695 0.720305 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"La",
"Se",
"O"
],
"chemical_system": "K-La-O-Se-Sr",
"density": 5.04708781521125,
"density_atomic": 0.06898692980618404,
"volume": 144.9549940560421,
"volume_molar": 8.72939378070449,
"formula_full": "K1 Sr1 La1 Se1 O6",
"formula_reduced": "KSrLaSeO6",
"formula_anonymous": "ABCDE6",
"energy": -65.05198848,
"energy_per_atom": -6.505198848000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.92998848,
"band_gap": 2.1093,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.502000Z",
"spacegroup": 216
},
{
"id": "mp-626287",
"created_at": "2022-09-04T14:44:52.909086Z",
"structure_string": "Sr2 H32 O20\n1.0\n4.708193 4.465946 0.000000\n-4.708193 4.465946 0.000000\n0.000000 0.218061 11.715578\nSr H O\n2 32 20\ndirect\n0.973356 0.997285 0.743078 Sr\n0.997285 0.973356 0.243078 Sr\n0.417910 0.925590 0.639406 H\n0.269971 0.838170 0.545401 H\n0.620101 0.265979 0.649603 H\n0.701438 0.148307 0.540882 H\n0.071653 0.395237 0.587692 H\n0.287616 0.402990 0.651793 H\n0.957869 0.625268 0.641004 H\n0.686560 0.590086 0.652623 H\n0.395237 0.071653 0.087692 H\n0.402990 0.287616 0.151793 H\n0.590086 0.686560 0.152623 H\n0.625268 0.957869 0.141004 H\n0.265979 0.620101 0.149603 H\n0.148307 0.701438 0.040882 H\n0.925590 0.417910 0.139406 H\n0.838170 0.269971 0.045401 H\n0.615380 0.052513 0.374741 H\n0.625371 0.292913 0.344910 H\n0.365203 0.734500 0.358412 H\n0.321122 0.979466 0.388253 H\n0.692542 0.636397 0.355139 H\n0.819287 0.705358 0.469028 H\n0.083359 0.345931 0.401637 H\n0.302527 0.368602 0.338080 H\n0.636397 0.692542 0.855139 H\n0.705358 0.819287 0.969028 H\n0.345931 0.083359 0.901637 H\n0.368602 0.302527 0.838080 H\n0.979466 0.321122 0.888253 H\n0.734500 0.365203 0.858412 H\n0.052513 0.615380 0.874741 H\n0.292913 0.625371 0.844910 H\n0.534730 0.473491 0.680610 O\n0.473491 0.534730 0.180610 O\n0.478762 0.522890 0.307424 O\n0.522890 0.478762 0.807424 O\n0.277570 0.866171 0.628370 O\n0.681240 0.129468 0.624012 O\n0.137385 0.351666 0.657504 O\n0.833881 0.695814 0.620482 O\n0.351666 0.137385 0.157504 O\n0.695814 0.833881 0.120482 O\n0.129468 0.681240 0.124012 O\n0.866171 0.277570 0.128370 O\n0.703988 0.178227 0.378823 O\n0.269650 0.835753 0.394952 O\n0.815336 0.720777 0.384119 O\n0.186005 0.262341 0.365152 O\n0.720777 0.815336 0.884119 O\n0.262341 0.186005 0.865152 O\n0.835753 0.269650 0.894952 O\n0.178227 0.703988 0.878823 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.7778510282067879,
"density_atomic": 0.10960549292538703,
"volume": 492.6760380226566,
"volume_molar": 5.4943786112065744,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -283.27550957,
"energy_per_atom": -5.245842769814815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.53550957,
"band_gap": 3.092,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.170000Z",
"spacegroup": 9
},
{
"id": "mp-1222492",
"created_at": "2022-09-04T14:43:12.895988Z",
"structure_string": "Li3 Er1 Br6\n1.0\n5.999440 3.483678 0.000000\n-5.999440 3.483678 0.000000\n0.000000 2.324723 6.537643\nLi Er Br\n3 1 6\ndirect\n0.670220 0.329780 0.000000 Li\n0.331868 0.668132 0.000000 Li\n0.842885 0.157115 0.500000 Li\n0.002454 0.997546 0.000000 Er\n0.419326 0.079172 0.767230 Br\n0.068630 0.399571 0.753452 Br\n0.600429 0.931370 0.246548 Br\n0.920828 0.580674 0.232770 Br\n0.742327 0.753968 0.761275 Br\n0.246032 0.257673 0.238725 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Er",
"Br"
],
"chemical_system": "Br-Er-Li",
"density": 4.056059842686654,
"density_atomic": 0.036593174161855695,
"volume": 273.2750090431861,
"volume_molar": 16.4570057064834,
"formula_full": "Li3 Er1 Br6",
"formula_reduced": "Li3ErBr6",
"formula_anonymous": "AB3C6",
"energy": -40.14879443,
"energy_per_atom": -4.014879443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.94479443,
"band_gap": 4.4222,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.576000Z",
"spacegroup": 5
},
{
"id": "mp-1199914",
"created_at": "2022-09-04T14:44:54.905568Z",
"structure_string": "Mn8 Se8 O24\n1.0\n8.435391 0.000000 0.000000\n0.000000 5.361043 0.000000\n0.000000 2.195511 13.847595\nMn Se O\n8 8 24\ndirect\n0.580475 0.083857 0.600999 Mn\n0.080475 0.916143 0.899001 Mn\n0.419525 0.916143 0.399001 Mn\n0.919525 0.083857 0.100999 Mn\n0.772566 0.472054 0.750821 Mn\n0.272566 0.527946 0.749179 Mn\n0.227434 0.527946 0.249179 Mn\n0.727434 0.472054 0.250821 Mn\n0.783232 0.635031 0.495241 Se\n0.283232 0.364969 0.004759 Se\n0.216768 0.364969 0.504759 Se\n0.716768 0.635031 0.995241 Se\n0.467278 0.016165 0.813545 Se\n0.967278 0.983835 0.686455 Se\n0.532722 0.983835 0.186455 Se\n0.032722 0.016165 0.313545 Se\n0.441060 0.832778 0.723691 O\n0.941060 0.167222 0.776309 O\n0.558940 0.167222 0.276309 O\n0.058940 0.832778 0.223691 O\n0.547672 0.275176 0.740242 O\n0.047672 0.724824 0.759758 O\n0.452328 0.724824 0.259758 O\n0.952328 0.275176 0.240242 O\n0.279592 0.142269 0.823492 O\n0.779592 0.857731 0.676508 O\n0.720408 0.857731 0.176508 O\n0.220408 0.142269 0.323492 O\n0.755640 0.386674 0.590253 O\n0.255640 0.613326 0.909747 O\n0.244360 0.613326 0.409747 O\n0.744360 0.386674 0.090253 O\n0.609867 0.814437 0.497178 O\n0.109867 0.185563 0.002822 O\n0.390133 0.185563 0.502822 O\n0.890133 0.814437 0.997178 O\n0.758871 0.488048 0.397655 O\n0.258871 0.511952 0.102345 O\n0.241129 0.511952 0.602345 O\n0.741129 0.488048 0.897655 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mn",
"Se",
"O"
],
"chemical_system": "Mn-O-Se",
"density": 3.858637283948259,
"density_atomic": 0.06387503181759142,
"volume": 626.2227800406959,
"volume_molar": 9.428004321308972,
"formula_full": "Mn8 Se8 O24",
"formula_reduced": "MnSeO3",
"formula_anonymous": "ABC3",
"energy": -286.01546594,
"energy_per_atom": -7.1503866485000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.18346594,
"band_gap": 3.3754,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.002000Z",
"spacegroup": 14
},
{
"id": "mp-1234273",
"created_at": "2022-09-04T14:44:51.773296Z",
"structure_string": "Ba6 Mg1 P6 O21\n1.0\n0.000000 0.000000 -7.291605\n-5.103503 -9.353036 0.000000\n-4.195577 8.787902 0.000000\nBa Mg P O\n6 1 6 21\ndirect\n0.500000 0.393145 0.357690 Ba\n0.500000 0.908667 0.613362 Ba\n0.500000 0.686162 0.997414 Ba\n-0.000000 0.252040 0.976702 Ba\n-0.000000 0.696351 0.699688 Ba\n-0.000000 0.985258 0.300752 Ba\n0.500000 0.320100 0.909247 Mg\n0.215198 0.625679 0.284178 P\n0.784802 0.625679 0.284178 P\n0.212832 0.382301 0.677193 P\n0.787168 0.382301 0.677193 P\n0.282145 0.996852 0.995305 P\n0.717855 0.996852 0.995305 P\n0.308034 0.470364 0.154497 O\n0.235465 0.669372 0.464421 O\n0.265314 0.761433 0.276052 O\n0.691966 0.470364 0.154497 O\n0.764535 0.669372 0.464421 O\n0.734686 0.761433 0.276052 O\n0.299310 0.416630 0.840061 O\n0.212537 0.213415 0.526845 O\n0.285838 0.496219 0.640954 O\n0.700690 0.416630 0.840061 O\n0.787463 0.213415 0.526845 O\n0.714162 0.496219 0.640954 O\n0.216699 0.873491 0.020240 O\n0.253344 0.162061 0.150945 O\n0.204493 0.966340 0.831705 O\n0.783301 0.873491 0.020240 O\n0.746656 0.162061 0.150945 O\n0.795507 0.966340 0.831705 O\n-0.000000 0.442477 0.737608 O\n-0.000000 0.581046 0.225802 O\n0.500000 0.952352 0.950451 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"P",
"O"
],
"chemical_system": "Ba-Mg-O-P",
"density": 3.710483509917575,
"density_atomic": 0.05545095356444243,
"volume": 613.1544692101072,
"volume_molar": 10.860301532959857,
"formula_full": "Ba6 Mg1 P6 O21",
"formula_reduced": "Ba6Mg(P2O7)3",
"formula_anonymous": "AB6C6D21",
"energy": -252.35734257,
"energy_per_atom": -7.422274781470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.93034257,
"band_gap": 0.8304999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.293000Z",
"spacegroup": 6
},
{
"id": "mp-752708",
"created_at": "2022-09-04T14:43:11.497375Z",
"structure_string": "Li4 V4 P4 O16\n1.0\n4.958762 0.000009 -0.014805\n0.000018 9.908241 -0.000006\n-0.038304 -0.000005 7.216427\nLi V P O\n4 4 4 16\ndirect\n0.200230 0.170099 0.512741 Li\n0.299817 0.670045 0.987244 Li\n0.700223 0.329896 0.012730 Li\n0.799816 0.829948 0.487237 Li\n0.270494 0.614283 0.484262 V\n0.770496 0.885714 0.984239 V\n0.229454 0.114270 0.015803 V\n0.729418 0.385748 0.515757 V\n0.192381 0.404697 0.232480 P\n0.307631 0.904692 0.267509 P\n0.692394 0.095308 0.732485 P\n0.807623 0.595303 0.767510 P\n0.113045 0.626777 0.759879 O\n0.386972 0.126837 0.740143 O\n0.613053 0.873223 0.259869 O\n0.886958 0.373169 0.240121 O\n0.197313 0.879838 0.060199 O\n0.302675 0.379820 0.439787 O\n0.697316 0.620166 0.560197 O\n0.802695 0.120170 0.939799 O\n0.172687 0.814491 0.412939 O\n0.327361 0.314490 0.087043 O\n0.672676 0.685499 0.912943 O\n0.827371 0.185519 0.587051 O\n0.247335 0.056050 0.301128 O\n0.252624 0.556042 0.198903 O\n0.747333 0.443944 0.801110 O\n0.752611 0.943960 0.698892 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.863520777526446,
"density_atomic": 0.07897195059543717,
"volume": 354.5562669895326,
"volume_molar": 7.625670525539667,
"formula_full": "Li4 V4 P4 O16",
"formula_reduced": "LiVPO4",
"formula_anonymous": "ABCD4",
"energy": -216.66213888,
"energy_per_atom": -7.737933531428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.87013888,
"band_gap": 2.1204,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.615000Z",
"spacegroup": 14
},
{
"id": "mp-582378",
"created_at": "2022-09-04T14:45:00.174064Z",
"structure_string": "Gd4 Mo2 Se6 O24\n1.0\n6.661753 0.000000 0.000000\n0.450568 7.204988 0.000000\n3.206326 0.724341 10.495913\nGd Mo Se O\n4 2 6 24\ndirect\n0.768063 0.861085 0.990461 Gd\n0.293999 0.320501 0.332977 Gd\n0.231937 0.138915 0.009539 Gd\n0.706001 0.679499 0.667023 Gd\n0.777989 0.608858 0.292263 Mo\n0.222011 0.391142 0.707737 Mo\n0.298930 0.840706 0.283831 Se\n0.710480 0.360372 0.007534 Se\n0.839801 0.140925 0.358541 Se\n0.701070 0.159294 0.716169 Se\n0.160199 0.859075 0.641459 Se\n0.289520 0.639628 0.992466 Se\n0.219397 0.461364 0.916170 O\n0.677180 0.332191 0.320829 O\n0.399822 0.003123 0.350338 O\n0.717259 0.669366 0.452368 O\n0.322820 0.667809 0.679171 O\n0.047339 0.527704 0.264695 O\n0.780603 0.538636 0.083830 O\n0.458343 0.310577 0.107308 O\n0.054900 0.767910 0.537246 O\n0.282741 0.330634 0.547632 O\n0.806112 0.827480 0.200703 O\n0.857107 0.163499 0.040599 O\n0.071661 0.152299 0.231793 O\n0.557090 0.370113 0.695312 O\n0.945100 0.232090 0.462754 O\n0.142893 0.836501 0.959401 O\n0.541657 0.689423 0.892692 O\n0.442910 0.629887 0.304688 O\n0.583347 0.102492 0.881369 O\n0.416653 0.897508 0.118631 O\n0.600178 0.996877 0.649662 O\n0.952661 0.472296 0.735305 O\n0.193888 0.172520 0.799297 O\n0.928339 0.847701 0.768207 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Gd",
"Mo",
"Se",
"O"
],
"chemical_system": "Gd-Mo-O-Se",
"density": 5.533003301111026,
"density_atomic": 0.07145958513849691,
"volume": 503.78126223693926,
"volume_molar": 8.427337981781447,
"formula_full": "Gd4 Mo2 Se6 O24",
"formula_reduced": "Gd2Mo(SeO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -298.32719467,
"energy_per_atom": -8.286866518611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.43519467,
"band_gap": 2.7361999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.224000Z",
"spacegroup": 2
},
{
"id": "mp-761179",
"created_at": "2022-09-04T14:44:52.294402Z",
"structure_string": "K4 Ni2 P8 H16 O32\n1.0\n-4.723559 0.990440 7.278605\n6.206454 -7.449588 -0.072287\n7.732925 7.347270 -0.085643\nK Ni P H O\n4 2 8 16 32\ndirect\n0.297486 0.838200 0.574777 K\n0.297511 0.338093 0.074654 K\n0.702609 0.661929 0.925275 K\n0.702451 0.161743 0.425273 K\n0.499873 0.749816 0.249956 Ni\n0.500082 0.250096 0.749944 Ni\n0.243342 0.149207 0.419198 P\n0.243342 0.649202 0.919197 P\n0.756665 0.350810 0.080810 P\n0.756663 0.850807 0.580808 P\n0.757117 0.100695 0.909611 P\n0.757151 0.600689 0.409632 P\n0.242889 0.399358 0.590378 P\n0.242834 0.899302 0.090363 P\n0.076418 0.930053 0.199044 H\n0.076478 0.430070 0.699055 H\n0.923559 0.569965 0.300942 H\n0.923570 0.069969 0.800943 H\n0.473334 0.339117 0.384354 H\n0.473342 0.839140 0.884369 H\n0.526722 0.160886 0.115679 H\n0.526717 0.660882 0.615676 H\n0.708236 0.454058 0.639625 H\n0.708062 0.953929 0.139605 H\n0.291938 0.046073 0.860401 H\n0.291769 0.545957 0.360376 H\n0.852028 0.451564 0.774351 H\n0.851888 0.951452 0.274336 H\n0.148047 0.048486 0.725691 H\n0.147860 0.548356 0.225654 H\n0.081270 0.990859 0.330359 O\n0.081264 0.490851 0.830351 O\n0.918730 0.509148 0.169644 O\n0.918732 0.009158 0.669641 O\n0.338413 0.246204 0.327134 O\n0.338416 0.746208 0.827146 O\n0.661624 0.253799 0.172886 O\n0.661663 0.753818 0.672911 O\n0.937817 0.114117 0.898545 O\n0.937854 0.614117 0.398563 O\n0.062173 0.385910 0.601432 O\n0.062152 0.885893 0.101450 O\n0.666112 0.458359 0.465568 O\n0.666104 0.958362 0.965552 O\n0.333900 0.041651 0.034446 O\n0.334019 0.541685 0.534467 O\n0.387960 0.145090 0.541798 O\n0.387949 0.645072 0.041806 O\n0.612035 0.354918 0.958188 O\n0.612030 0.854898 0.458192 O\n0.628950 0.110493 0.780186 O\n0.629061 0.610479 0.280168 O\n0.370944 0.389522 0.719828 O\n0.370925 0.889477 0.219788 O\n0.148601 0.240944 0.469667 O\n0.148546 0.740880 0.969670 O\n0.851441 0.259117 0.030320 O\n0.851447 0.759115 0.530324 O\n0.273365 0.058669 0.765841 O\n0.273220 0.558590 0.265828 O\n0.726703 0.441375 0.734162 O\n0.726597 0.941317 0.234163 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"K",
"Ni",
"P",
"H",
"O"
],
"chemical_system": "H-K-Ni-O-P",
"density": 2.337575375222014,
"density_atomic": 0.08314806504581206,
"volume": 745.657760837127,
"volume_molar": 7.242670958947732,
"formula_full": "K4 Ni2 P8 H16 O32",
"formula_reduced": "K2NiP4(HO2)8",
"formula_anonymous": "AB2C4D8E16",
"energy": -401.26089777,
"energy_per_atom": -6.471949964032258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.19489777,
"band_gap": 4.5444,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.016000Z",
"spacegroup": 2
},
{
"id": "mp-1245013",
"created_at": "2022-09-04T14:46:30.753058Z",
"structure_string": "Ga50 N50\n1.0\n11.580145 0.258180 0.106838\n0.256245 11.822443 -0.077714\n0.116111 -0.071070 11.335535\nGa N\n50 50\ndirect\n0.015022 0.637835 0.612636 Ga\n0.227718 0.597445 0.390138 Ga\n0.139554 0.653772 0.802595 Ga\n0.817175 0.780805 0.526404 Ga\n0.229935 0.246440 0.244576 Ga\n0.439236 0.533596 0.803420 Ga\n0.475348 0.755179 0.799299 Ga\n0.123333 0.063098 0.103984 Ga\n0.531266 0.513650 0.542593 Ga\n0.929176 0.982745 0.252484 Ga\n0.215005 0.890870 0.875829 Ga\n0.137442 0.149194 0.860212 Ga\n0.693932 0.489747 0.910194 Ga\n0.804098 0.252483 0.911691 Ga\n0.021806 0.240126 0.363764 Ga\n0.479867 0.990364 0.784040 Ga\n0.762912 0.195588 0.443855 Ga\n0.563010 0.647080 0.037732 Ga\n0.694552 0.443331 0.400075 Ga\n0.875715 0.025645 0.512752 Ga\n0.028870 0.723513 0.306866 Ga\n0.551705 0.720077 0.333994 Ga\n0.908312 0.304443 0.612743 Ga\n0.501960 0.137383 0.142599 Ga\n0.476164 0.252565 0.390656 Ga\n0.572396 0.876597 0.084851 Ga\n0.130941 0.437030 0.176395 Ga\n0.948028 0.508371 0.387558 Ga\n0.346610 0.784651 0.415829 Ga\n0.821684 0.036907 0.023506 Ga\n0.932591 0.578333 0.856578 Ga\n0.657289 0.331586 0.694853 Ga\n0.946505 0.105179 0.724992 Ga\n0.131506 0.456567 0.550472 Ga\n0.391749 0.030841 0.979887 Ga\n0.018598 0.253152 0.027860 Ga\n0.679758 0.863081 0.699744 Ga\n0.734634 0.786666 0.907224 Ga\n0.300339 0.747609 0.644992 Ga\n0.880593 0.547032 0.119281 Ga\n0.881258 0.314968 0.216216 Ga\n0.777806 0.788993 0.181098 Ga\n0.936447 0.877471 0.762608 Ga\n0.429726 0.272438 0.613550 Ga\n0.356828 0.996827 0.283641 Ga\n0.215532 0.508566 0.987568 Ga\n0.152455 0.049856 0.345556 Ga\n0.547729 0.722182 0.570152 Ga\n0.745754 0.577762 0.613584 Ga\n0.008199 0.807982 0.048043 Ga\n0.269829 0.110023 0.575445 N\n0.502466 0.145763 0.717674 N\n0.644275 0.116815 0.237706 N\n0.986519 0.065646 0.381423 N\n0.937210 0.669326 0.456807 N\n0.097453 0.790871 0.906420 N\n0.821405 0.470112 0.278737 N\n0.277647 0.561863 0.850627 N\n0.806251 0.897320 0.307397 N\n0.329422 0.745300 0.133511 N\n0.880219 0.590508 0.699239 N\n0.556479 0.779227 0.944298 N\n0.287356 0.374249 0.502972 N\n0.756424 0.370984 0.819650 N\n0.226171 0.300263 0.733160 N\n0.331336 0.404263 0.412407 N\n0.773984 0.102738 0.852953 N\n0.512250 0.969427 0.468128 N\n0.003432 0.371356 0.486592 N\n0.617359 0.728252 0.177935 N\n0.391166 0.458254 0.160938 N\n0.427034 0.531075 0.211717 N\n0.324243 0.307063 0.956969 N\n0.928256 0.704685 0.155415 N\n0.145870 0.899428 0.495194 N\n0.222369 0.029500 0.964014 N\n0.536756 0.520120 0.942648 N\n0.446214 0.973271 0.134613 N\n0.097513 0.895804 0.583957 N\n0.595891 0.325506 0.152596 N\n0.569651 0.023080 0.520529 N\n0.977078 0.969817 0.088002 N\n0.784067 0.906015 0.424496 N\n0.852423 0.203770 0.063883 N\n0.384597 0.175233 0.270577 N\n0.093609 0.547573 0.300098 N\n0.234787 0.727192 0.123275 N\n0.656219 0.374130 0.092504 N\n0.609594 0.168040 0.749077 N\n0.981898 0.402936 0.102161 N\n0.738709 0.896617 0.050395 N\n0.240604 0.067970 0.659374 N\n0.637212 0.178344 0.327486 N\n0.152722 0.363565 0.707872 N\n0.748109 0.329447 0.546997 N\n0.504045 0.411878 0.680670 N\n0.342070 0.865404 0.768606 N\n0.663535 0.088040 0.810334 N\n0.419159 0.279967 0.943756 N\n0.798868 0.593786 0.973085 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.482347006905026,
"density_atomic": 0.06447729926197053,
"volume": 1550.9334470369351,
"volume_molar": 9.33993952744843,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -562.15743661,
"energy_per_atom": -5.6215743661,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.10743661,
"band_gap": 0.0805000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.917000Z",
"spacegroup": 1
}
]
}