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_magnetic&page=12187",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12185",
"results": [
{
"id": "mp-1186250",
"created_at": "2022-09-04T14:45:11.050546Z",
"structure_string": "Nd2 Mg1\n1.0\n-1.929728 1.929728 6.373621\n1.929728 -1.929728 6.373621\n1.929728 1.929728 -6.373621\nNd Mg\n2 1\ndirect\n0.652820 0.652820 0.000000 Nd\n0.347180 0.347180 0.000000 Nd\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Nd",
"Mg"
],
"chemical_system": "Mg-Nd",
"density": 5.470942443052752,
"density_atomic": 0.03159969067963483,
"volume": 94.93763816914263,
"volume_molar": 19.057594015884188,
"formula_full": "Nd2 Mg1",
"formula_reduced": "Nd2Mg",
"formula_anonymous": "AB2",
"energy": -11.27832875,
"energy_per_atom": -3.7594429166666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.27832875,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2622478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.907000Z",
"spacegroup": 139
},
{
"id": "mp-1203748",
"created_at": "2022-09-04T14:45:14.479776Z",
"structure_string": "Na12 Fe4 P32 O92\n1.0\n12.138348 0.000000 0.000000\n0.000000 12.138348 0.000000\n0.000000 0.000000 12.138348\nNa Fe P O\n12 4 32 92\ndirect\n0.956602 0.793398 0.375000 Na\n0.543398 0.206602 0.875000 Na\n0.043398 0.293398 0.125000 Na\n0.456602 0.706602 0.625000 Na\n0.793398 0.375000 0.956602 Na\n0.206602 0.875000 0.543398 Na\n0.293398 0.125000 0.043398 Na\n0.706602 0.625000 0.456602 Na\n0.375000 0.956602 0.793398 Na\n0.875000 0.543398 0.206602 Na\n0.125000 0.043398 0.293398 Na\n0.625000 0.456602 0.706602 Na\n0.875000 0.125000 0.625000 Fe\n0.625000 0.875000 0.125000 Fe\n0.125000 0.625000 0.875000 Fe\n0.375000 0.375000 0.375000 Fe\n0.681197 0.896004 0.390954 P\n0.818803 0.103996 0.890954 P\n0.318803 0.396004 0.109046 P\n0.181197 0.603996 0.609046 P\n0.896004 0.390954 0.681197 P\n0.103996 0.890954 0.818803 P\n0.396004 0.109046 0.318803 P\n0.603996 0.609046 0.181197 P\n0.390954 0.681197 0.896004 P\n0.890954 0.818803 0.103996 P\n0.109046 0.318803 0.396004 P\n0.609046 0.181197 0.603996 P\n0.068803 0.359046 0.853996 P\n0.931197 0.859046 0.646004 P\n0.431197 0.640954 0.353996 P\n0.568803 0.140954 0.146004 P\n0.853996 0.068803 0.359046 P\n0.646004 0.931197 0.859046 P\n0.353996 0.431197 0.640954 P\n0.146004 0.568803 0.140954 P\n0.359046 0.853996 0.068803 P\n0.859046 0.646004 0.931197 P\n0.640954 0.353996 0.431197 P\n0.140954 0.146004 0.568803 P\n0.232094 0.767906 0.267906 P\n0.267906 0.232094 0.767906 P\n0.767906 0.267906 0.232094 P\n0.732094 0.732094 0.732094 P\n0.517906 0.482094 0.982094 P\n0.482094 0.982094 0.517906 P\n0.982094 0.517906 0.482094 P\n0.017906 0.017906 0.017906 P\n0.613701 0.870859 0.290313 O\n0.886299 0.129141 0.790313 O\n0.386299 0.370859 0.209687 O\n0.113701 0.629141 0.709687 O\n0.870859 0.290313 0.613701 O\n0.129141 0.790313 0.886299 O\n0.370859 0.209687 0.386299 O\n0.629141 0.709687 0.113701 O\n0.290313 0.613701 0.870859 O\n0.790313 0.886299 0.129141 O\n0.209687 0.386299 0.370859 O\n0.709687 0.113701 0.629141 O\n0.136299 0.459687 0.879141 O\n0.863701 0.959687 0.620859 O\n0.363701 0.540313 0.379141 O\n0.636299 0.040313 0.120859 O\n0.879141 0.136299 0.459687 O\n0.620859 0.863701 0.959687 O\n0.379141 0.363701 0.540313 O\n0.120859 0.636299 0.040313 O\n0.459687 0.879141 0.136299 O\n0.959687 0.620859 0.863701 O\n0.540313 0.379141 0.363701 O\n0.040313 0.120859 0.636299 O\n0.845434 0.758616 0.674185 O\n0.654566 0.241384 0.174185 O\n0.154566 0.258616 0.825815 O\n0.345434 0.741384 0.325815 O\n0.758616 0.674185 0.845434 O\n0.241384 0.174185 0.654566 O\n0.258616 0.825815 0.154566 O\n0.741384 0.325815 0.345434 O\n0.674185 0.845434 0.758616 O\n0.174185 0.654566 0.241384 O\n0.825815 0.154566 0.258616 O\n0.325815 0.345434 0.741384 O\n0.904566 0.075815 0.991384 O\n0.095434 0.575815 0.508616 O\n0.595434 0.924185 0.491384 O\n0.404566 0.424185 0.008616 O\n0.991384 0.904566 0.075815 O\n0.508616 0.095434 0.575815 O\n0.491384 0.595434 0.924185 O\n0.008616 0.404566 0.424185 O\n0.075815 0.991384 0.904566 O\n0.575815 0.508616 0.095434 O\n0.924185 0.491384 0.595434 O\n0.424185 0.008616 0.404566 O\n0.733388 0.016612 0.375000 O\n0.766612 0.983388 0.875000 O\n0.266612 0.516612 0.125000 O\n0.233388 0.483388 0.625000 O\n0.016612 0.375000 0.733388 O\n0.983388 0.875000 0.766612 O\n0.516612 0.125000 0.266612 O\n0.483388 0.625000 0.233388 O\n0.375000 0.733388 0.016612 O\n0.875000 0.766612 0.983388 O\n0.125000 0.266612 0.516612 O\n0.625000 0.233388 0.483388 O\n0.011854 0.818002 0.563586 O\n0.488146 0.181998 0.063586 O\n0.988146 0.318002 0.936414 O\n0.511854 0.681998 0.436414 O\n0.818002 0.563586 0.011854 O\n0.181998 0.063586 0.488146 O\n0.318002 0.936414 0.988146 O\n0.681998 0.436414 0.511854 O\n0.563586 0.011854 0.818002 O\n0.063586 0.488146 0.181998 O\n0.936414 0.988146 0.318002 O\n0.436414 0.511854 0.681998 O\n0.738146 0.186414 0.931998 O\n0.261854 0.686414 0.568002 O\n0.761854 0.813586 0.431998 O\n0.238146 0.313586 0.068002 O\n0.931998 0.738146 0.186414 O\n0.568002 0.261854 0.686414 O\n0.431998 0.761854 0.813586 O\n0.068002 0.238146 0.313586 O\n0.186414 0.931998 0.738146 O\n0.686414 0.568002 0.261854 O\n0.813586 0.431998 0.761854 O\n0.313586 0.068002 0.238146 O\n0.161612 0.838388 0.338388 O\n0.338388 0.161612 0.838388 O\n0.838388 0.338388 0.161612 O\n0.661612 0.661612 0.661612 O\n0.588388 0.411612 0.911612 O\n0.411612 0.911612 0.588388 O\n0.911612 0.588388 0.411612 O\n0.088388 0.088388 0.088388 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Na",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Na-O-P",
"density": 2.7504802670041735,
"density_atomic": 0.07827972345138526,
"volume": 1788.4580300918594,
"volume_molar": 7.69310428611821,
"formula_full": "Na12 Fe4 P32 O92",
"formula_reduced": "Na3FeP8O23",
"formula_anonymous": "AB3C8D23",
"energy": -1028.54733594,
"energy_per_atom": -7.346766685285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -956.31933594,
"band_gap": 2.4377000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9927495,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.374000Z",
"spacegroup": 213
},
{
"id": "mp-849423",
"created_at": "2022-09-04T14:45:18.591974Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.460984 0.000000 0.000000\n-2.658195 6.953998 0.000000\n-0.314774 -1.643651 14.460060\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.261638 0.865308 0.693767 Li\n0.067600 0.466780 0.641690 Li\n0.404095 0.796963 0.974079 Li\n0.601055 0.203476 0.024834 Li\n0.931527 0.532679 0.359394 Li\n0.735184 0.133429 0.306887 Li\n0.335511 0.335410 0.834783 Mn\n0.333172 0.333643 0.333378 Mn\n0.668108 0.667989 0.666369 Mn\n0.662393 0.663872 0.165850 V\n0.999909 0.000073 0.500150 V\n0.000601 0.999090 0.999215 V\n0.013518 0.379997 0.148538 P\n0.311291 0.951779 0.184408 P\n0.349363 0.715660 0.481840 P\n0.651049 0.284967 0.517981 P\n0.683393 0.047549 0.814134 P\n0.988613 0.619174 0.852580 P\n0.052894 0.989748 0.326632 H\n0.284656 0.347029 0.007946 H\n0.388273 0.325418 0.658687 H\n0.615034 0.677060 0.341030 H\n0.715175 0.652559 0.991778 H\n0.946406 0.010313 0.674506 H\n0.090749 0.830371 0.901104 O\n0.039048 0.837759 0.218548 O\n0.141079 0.798436 0.448661 O\n0.204641 0.540732 0.884585 O\n0.296479 0.955815 0.077338 O\n0.020185 0.375369 0.254214 O\n0.355595 0.712741 0.587526 O\n0.248038 0.504903 0.432629 O\n0.050931 0.100489 0.370264 O\n0.287770 0.494471 0.115074 O\n0.285756 0.237866 0.962917 O\n0.577552 0.836194 0.765860 O\n0.522428 0.869485 0.213978 O\n0.388019 0.435372 0.703447 O\n0.624956 0.828583 0.448379 O\n0.375483 0.171368 0.551113 O\n0.615100 0.566486 0.296775 O\n0.464991 0.126592 0.787286 O\n0.416253 0.162450 0.232876 O\n0.719514 0.762073 0.037780 O\n0.720604 0.507378 0.889014 O\n0.948589 0.899979 0.630095 O\n0.752196 0.495603 0.567044 O\n0.644925 0.288374 0.412070 O\n0.977908 0.623256 0.746885 O\n0.704813 0.042371 0.921300 O\n0.803744 0.461654 0.115917 O\n0.858983 0.201935 0.550973 O\n0.949379 0.161043 0.777354 O\n0.913839 0.170887 0.098544 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.118159071755183,
"density_atomic": 0.09833728174121079,
"volume": 549.1304929712115,
"volume_molar": 6.1239650449644945,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.47439363,
"energy_per_atom": -7.360636919074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.76039363,
"band_gap": 0.5207999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.769000Z",
"spacegroup": 1
},
{
"id": "mp-1190696",
"created_at": "2022-09-04T14:45:14.557443Z",
"structure_string": "K4 Ru2 N2 O4 F10\n1.0\n0.000000 0.000000 6.308375\n6.420863 0.000000 0.000000\n3.210431 9.359392 0.000000\nK Ru N O F\n4 2 2 4 10\ndirect\n0.250000 0.609511 0.780978 K\n0.750000 0.390489 0.219022 K\n0.250000 0.249012 0.501976 K\n0.750000 0.750988 0.498024 K\n0.250000 0.859362 0.281277 Ru\n0.750000 0.140638 0.718723 Ru\n0.250000 0.952239 0.095521 N\n0.750000 0.047761 0.904479 N\n0.250000 0.014815 0.970371 O\n0.750000 0.985185 0.029629 O\n0.750000 0.534168 0.931664 O\n0.250000 0.465832 0.068336 O\n0.250000 0.754998 0.490005 F\n0.750000 0.245002 0.509995 F\n0.469789 0.632436 0.302469 F\n0.530211 0.934905 0.697531 F\n0.030211 0.632436 0.302469 F\n0.969789 0.934905 0.697531 F\n0.530211 0.367564 0.697531 F\n0.469789 0.065095 0.302469 F\n0.969789 0.367564 0.697531 F\n0.030211 0.065095 0.302469 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Ru",
"N",
"O",
"F"
],
"chemical_system": "F-K-N-O-Ru",
"density": 2.805619886279549,
"density_atomic": 0.058031545651141346,
"volume": 379.10415366590036,
"volume_molar": 10.377357163985097,
"formula_full": "K4 Ru2 N2 O4 F10",
"formula_reduced": "K2RuNO2F5",
"formula_anonymous": "ABC2D2E5",
"energy": -119.76666598,
"energy_per_atom": -5.4439393627272725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.39866598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9987294,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.039000Z",
"spacegroup": 63
},
{
"id": "mp-704632",
"created_at": "2022-09-04T14:45:14.582264Z",
"structure_string": "Ba2 Sm2 Fe4 O11\n1.0\n4.026245 -7.883532 0.000000\n4.026245 7.883532 0.000000\n0.000000 0.000000 3.941641\nBa Sm Fe O\n2 2 4 11\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.228559 0.228559 0.500000 Sm\n0.771441 0.771441 0.500000 Sm\n0.623900 0.376100 0.000000 Fe\n0.877076 0.122924 0.000000 Fe\n0.122924 0.877076 0.000000 Fe\n0.376100 0.623900 0.000000 Fe\n0.844169 0.638295 0.000000 O\n0.155831 0.361705 0.000000 O\n0.252500 0.747500 0.000000 O\n0.590304 0.409696 0.500000 O\n0.116029 0.883971 0.500000 O\n0.361705 0.155831 0.000000 O\n0.638295 0.844169 0.000000 O\n0.747500 0.252500 0.000000 O\n0.883971 0.116029 0.500000 O\n0.000000 0.000000 0.000000 O\n0.409696 0.590304 0.500000 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ba",
"Sm",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Sm",
"density": 6.468641567710158,
"density_atomic": 0.0759321164789764,
"volume": 250.22350068775708,
"volume_molar": 7.930953382113842,
"formula_full": "Ba2 Sm2 Fe4 O11",
"formula_reduced": "Ba2Sm2Fe4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -149.73401525,
"energy_per_atom": -7.8807376447368425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.15301525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9989634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.557000Z",
"spacegroup": 65
},
{
"id": "mp-768598",
"created_at": "2022-09-04T14:45:18.449021Z",
"structure_string": "Na8 Ni4 C4 S4 O28\n1.0\n0.161389 0.000048 5.254145\n9.004788 6.682338 0.044898\n-9.004663 6.682174 -0.044799\nNa Ni C S O\n8 4 4 4 28\ndirect\n0.230735 0.605801 0.391804 Na\n0.230766 0.105781 0.891783 Na\n0.230719 0.358226 0.144217 Na\n0.230787 0.858181 0.644181 Na\n0.769283 0.641767 0.855764 Na\n0.769194 0.141807 0.355794 Na\n0.769279 0.394193 0.608181 Na\n0.769195 0.894209 0.108208 Na\n0.777654 0.052274 0.697900 Ni\n0.222407 0.947824 0.302227 Ni\n0.777333 0.552256 0.197731 Ni\n0.222749 0.447775 0.802305 Ni\n0.722334 0.417271 0.332741 C\n0.722379 0.917184 0.832761 C\n0.277665 0.582726 0.667243 C\n0.277584 0.082813 0.167209 C\n0.723891 0.336763 0.913235 S\n0.723795 0.836800 0.413234 S\n0.276110 0.663257 0.086773 S\n0.276223 0.163201 0.586779 S\n0.310036 0.151912 0.098073 O\n0.310039 0.651842 0.598138 O\n0.689954 0.848067 0.901932 O\n0.689933 0.348136 0.401856 O\n0.947182 0.446738 0.303266 O\n0.947262 0.946633 0.803373 O\n0.052826 0.553242 0.696742 O\n0.052715 0.053367 0.196626 O\n0.531293 0.467014 0.282935 O\n0.531361 0.966977 0.783001 O\n0.468726 0.532983 0.717052 O\n0.468647 0.033028 0.216998 O\n0.157462 0.588962 0.161087 O\n0.157597 0.088954 0.661101 O\n0.842567 0.411026 0.838900 O\n0.842382 0.911043 0.338883 O\n0.438461 0.347936 0.902123 O\n0.438294 0.848046 0.402080 O\n0.561555 0.652052 0.097875 O\n0.561663 0.151940 0.597899 O\n0.805202 0.203766 0.866218 O\n0.805050 0.703786 0.366136 O\n0.805379 0.383792 0.046214 O\n0.805387 0.883807 0.546209 O\n0.194640 0.616187 0.953776 O\n0.194587 0.116202 0.453794 O\n0.194783 0.796248 0.133791 O\n0.194933 0.296205 0.633852 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Ni",
"C",
"S",
"O"
],
"chemical_system": "C-Na-Ni-O-S",
"density": 2.7394599216558677,
"density_atomic": 0.07592451835859255,
"volume": 632.2068422389633,
"volume_molar": 7.9317470695794805,
"formula_full": "Na8 Ni4 C4 S4 O28",
"formula_reduced": "Na2NiCSO7",
"formula_anonymous": "ABCD2E7",
"energy": -319.01923531,
"energy_per_atom": -6.646234068958333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.61923531,
"band_gap": 2.6726,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.148000Z",
"spacegroup": 11
},
{
"id": "mp-1043302",
"created_at": "2022-09-04T14:45:14.586511Z",
"structure_string": "Zn4 Ge8 W4 O24\n1.0\n8.759560 0.000000 0.000000\n0.000000 5.535959 0.000000\n0.000000 2.663034 12.287096\nZn Ge W O\n4 8 4 24\ndirect\n0.449735 0.552808 0.222865 Zn\n0.949735 0.947192 0.777135 Zn\n0.550265 0.447192 0.777135 Zn\n0.050265 0.052808 0.222865 Zn\n0.365896 0.148462 0.084537 Ge\n0.865896 0.351538 0.915463 Ge\n0.634104 0.851538 0.915463 Ge\n0.134104 0.648462 0.084537 Ge\n0.339641 0.785652 0.461363 Ge\n0.839641 0.714348 0.538637 Ge\n0.660359 0.214348 0.538637 Ge\n0.160359 0.285652 0.461363 Ge\n0.657515 0.018140 0.297418 W\n0.157515 0.481860 0.702582 W\n0.342485 0.981860 0.702582 W\n0.842485 0.518140 0.297418 W\n0.284677 0.533818 0.400500 O\n0.784677 0.966182 0.599500 O\n0.715323 0.466182 0.599500 O\n0.215323 0.033818 0.400500 O\n0.306767 0.803760 0.149113 O\n0.806767 0.696240 0.850887 O\n0.693233 0.196240 0.850887 O\n0.193233 0.303760 0.149113 O\n0.972739 0.335877 0.420568 O\n0.472739 0.164123 0.579432 O\n0.027261 0.664123 0.579432 O\n0.527261 0.835877 0.420568 O\n0.005954 0.716393 0.201430 O\n0.505954 0.783607 0.798570 O\n0.994046 0.283607 0.798570 O\n0.494046 0.216393 0.201430 O\n0.344873 0.290932 0.773307 O\n0.844873 0.209068 0.226693 O\n0.655127 0.709068 0.226693 O\n0.155127 0.790932 0.773307 O\n0.330737 0.702914 0.605686 O\n0.830737 0.797086 0.394314 O\n0.669263 0.297086 0.394314 O\n0.169263 0.202914 0.605686 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Zn",
"Ge",
"W",
"O"
],
"chemical_system": "Ge-O-W-Zn",
"density": 5.468222545561881,
"density_atomic": 0.06713292703651881,
"volume": 595.8328016628992,
"volume_molar": 8.970472502597852,
"formula_full": "Zn4 Ge8 W4 O24",
"formula_reduced": "ZnGe2WO6",
"formula_anonymous": "ABC2D6",
"energy": -285.91945271,
"energy_per_atom": -7.147986317749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.67945271,
"band_gap": 1.8992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0004185,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.616000Z",
"spacegroup": 14
},
{
"id": "mp-1035088",
"created_at": "2022-09-04T14:45:14.588266Z",
"structure_string": "Na1 Mg14 Co1 O16\n1.0\n8.540158 0.000000 0.000000\n0.000000 8.458155 0.000000\n0.000000 0.000000 4.303837\nNa Mg Co O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.253484 0.500000 Mg\n0.000000 0.746516 0.500000 Mg\n0.500000 0.250989 0.500000 Mg\n0.500000 0.749011 0.500000 Mg\n0.247082 0.000000 0.500000 Mg\n0.247599 0.500000 0.500000 Mg\n0.752918 0.000000 0.500000 Mg\n0.752401 0.500000 0.500000 Mg\n0.251255 0.252984 0.000000 Mg\n0.251255 0.747016 0.000000 Mg\n0.748745 0.252984 0.000000 Mg\n0.748745 0.747016 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.243354 0.000000 0.000000 O\n0.262672 0.500000 0.000000 O\n0.756646 0.000000 0.000000 O\n0.737328 0.500000 0.000000 O\n0.248340 0.248504 0.500000 O\n0.248340 0.751496 0.500000 O\n0.751660 0.248504 0.500000 O\n0.751660 0.751496 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.223035 0.000000 O\n0.000000 0.776965 0.000000 O\n0.500000 0.244089 0.000000 O\n0.500000 0.755911 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-Na-O",
"density": 3.6224205579908415,
"density_atomic": 0.10293252308404639,
"volume": 310.88327616210654,
"volume_molar": 5.850571403056744,
"formula_full": "Na1 Mg14 Co1 O16",
"formula_reduced": "NaMg14CoO16",
"formula_anonymous": "ABC14D16",
"energy": -200.45991401,
"energy_per_atom": -6.2643723128125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.82991401,
"band_gap": 0.9312000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.161000Z",
"spacegroup": 47
},
{
"id": "mp-557274",
"created_at": "2022-09-04T14:45:11.009715Z",
"structure_string": "Cu4 Si2 Ni1 S7\n1.0\n2.640154 5.768211 0.000000\n-2.640154 5.768211 0.000000\n0.000000 1.240698 8.076435\nCu Si Ni S\n4 2 1 7\ndirect\n0.120752 0.159026 0.065398 Cu\n0.840974 0.879248 0.934602 Cu\n0.705044 0.715125 0.360739 Cu\n0.284875 0.294956 0.639261 Cu\n0.583075 0.565891 0.782223 Si\n0.434109 0.416925 0.217777 Si\n0.999548 0.000452 0.500000 Ni\n0.941909 0.487894 0.850907 S\n0.387721 0.888181 0.585602 S\n0.678937 0.195041 0.712927 S\n0.268491 0.731509 0.000000 S\n0.804959 0.321063 0.287073 S\n0.512106 0.058091 0.149093 S\n0.111819 0.612279 0.414398 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cu",
"Si",
"Ni",
"S"
],
"chemical_system": "Cu-Ni-S-Si",
"density": 4.00638067616063,
"density_atomic": 0.05691253618707067,
"volume": 245.9914974441168,
"volume_molar": 10.581395881226085,
"formula_full": "Cu4 Si2 Ni1 S7",
"formula_reduced": "Cu4Si2NiS7",
"formula_anonymous": "AB2C4D7",
"energy": -71.40988382,
"energy_per_atom": -5.100705987142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.88888382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.767089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.275000Z",
"spacegroup": 5
},
{
"id": "mp-1212702",
"created_at": "2022-09-04T14:45:18.357268Z",
"structure_string": "Fe2 As2 H2 Pb1 O10\n1.0\n3.160545 4.619719 0.000000\n-3.160545 4.619719 0.000000\n0.000000 3.175899 7.050822\nFe As H Pb O\n2 2 2 1 10\ndirect\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.581429 0.581429 0.214376 As\n0.418571 0.418571 0.785624 As\n0.794688 0.794688 0.731687 H\n0.205312 0.205312 0.268313 H\n0.000000 0.000000 0.000000 Pb\n0.688950 0.688950 0.359611 O\n0.311050 0.311050 0.640389 O\n0.824798 0.824798 0.593434 O\n0.175202 0.175202 0.406566 O\n0.688425 0.239514 0.267284 O\n0.311575 0.760486 0.732716 O\n0.760486 0.311575 0.732716 O\n0.239514 0.688425 0.267284 O\n0.278927 0.278927 0.010537 O\n0.721073 0.721073 0.989463 O\n",
"nsites": 17,
"nelements": 5,
"elements": [
"Fe",
"As",
"H",
"Pb",
"O"
],
"chemical_system": "As-Fe-H-O-Pb",
"density": 5.0869129671323545,
"density_atomic": 0.08256607442335401,
"volume": 205.89570375882508,
"volume_molar": 7.293722999499445,
"formula_full": "Fe2 As2 H2 Pb1 O10",
"formula_reduced": "Fe2As2H2PbO10",
"formula_anonymous": "AB2C2D2E10",
"energy": -113.93952792,
"energy_per_atom": -6.702325171764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.55752792,
"band_gap": 1.6533,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999237,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.950000Z",
"spacegroup": 12
},
{
"id": "mp-768391",
"created_at": "2022-09-04T14:45:17.856463Z",
"structure_string": "Li24 Ti7 Cr5 O36\n1.0\n5.072645 0.000000 0.000000\n-0.827182 9.764842 0.000000\n-2.486346 -1.894871 13.042530\nLi Ti Cr O\n24 7 5 36\ndirect\n0.167065 0.000738 0.833292 Li\n0.046851 0.000194 0.612361 Li\n0.000934 0.750189 0.251268 Li\n0.332459 0.750205 0.915666 Li\n0.047233 0.499954 0.112698 Li\n0.384187 0.498922 0.780271 Li\n0.160991 0.500358 0.334302 Li\n0.502292 0.498445 0.999346 Li\n0.286699 0.500413 0.553741 Li\n0.332763 0.250174 0.415843 Li\n0.493553 0.999595 0.500690 Li\n0.285107 0.000545 0.053472 Li\n0.619966 0.001124 0.721663 Li\n0.385208 0.001297 0.280660 Li\n0.711622 0.999247 0.944779 Li\n0.667549 0.749639 0.584006 Li\n0.720328 0.500164 0.447033 Li\n0.832865 0.500480 0.666724 Li\n0.616385 0.499446 0.219736 Li\n0.948506 0.500072 0.886287 Li\n0.667490 0.250023 0.083143 Li\n0.836806 0.000573 0.165972 Li\n0.001404 0.249680 0.750357 Li\n0.952501 0.998994 0.387184 Li\n0.112008 0.252766 0.975418 Ti\n0.221114 0.746776 0.694069 Ti\n0.437666 0.246797 0.639318 Ti\n0.444369 0.749788 0.138816 Ti\n0.556584 0.751065 0.361392 Ti\n0.885276 0.250869 0.525169 Ti\n0.892399 0.751685 0.026664 Ti\n0.112773 0.749995 0.474049 Cr\n0.225817 0.250545 0.198106 Cr\n0.560126 0.249453 0.860898 Cr\n0.774179 0.750404 0.806093 Cr\n0.775072 0.249651 0.301547 Cr\n0.004124 0.863663 0.928535 O\n0.065383 0.635565 0.786044 O\n0.999220 0.361585 0.425840 O\n0.143689 0.363923 0.642980 O\n0.267594 0.363464 0.881230 O\n0.332617 0.862313 0.593768 O\n0.076239 0.135965 0.282386 O\n0.190783 0.136064 0.522521 O\n0.406179 0.136011 0.951183 O\n0.143466 0.863720 0.143031 O\n0.264840 0.865746 0.381225 O\n0.484582 0.862271 0.810699 O\n0.326928 0.135571 0.736791 O\n0.189795 0.636314 0.022305 O\n0.395197 0.635631 0.453028 O\n0.522628 0.636784 0.689309 O\n0.332237 0.635971 0.238167 O\n0.663406 0.638159 0.901968 O\n0.334316 0.362909 0.098063 O\n0.669448 0.361552 0.765818 O\n0.468296 0.362218 0.307578 O\n0.597719 0.366362 0.548513 O\n0.813432 0.364653 0.978737 O\n0.668570 0.863933 0.262453 O\n0.532413 0.138275 0.192344 O\n0.736125 0.133904 0.617474 O\n0.847693 0.137882 0.856395 O\n0.596536 0.866312 0.047887 O\n0.816392 0.861337 0.477867 O\n0.928221 0.864458 0.715455 O\n0.664961 0.137895 0.401966 O\n0.735796 0.634106 0.117493 O\n0.857978 0.637348 0.357489 O\n0.997575 0.636064 0.571540 O\n0.923967 0.364406 0.216818 O\n0.003512 0.137406 0.073062 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.4380935236846235,
"density_atomic": 0.11144766183701248,
"volume": 646.0431633397296,
"volume_molar": 5.403559537038228,
"formula_full": "Li24 Ti7 Cr5 O36",
"formula_reduced": "Li24Ti7Cr5O36",
"formula_anonymous": "A5B7C24D36",
"energy": -519.50466362,
"energy_per_atom": -7.215342550277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.77766362,
"band_gap": 1.2749,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.363000Z",
"spacegroup": 1
},
{
"id": "mp-1174784",
"created_at": "2022-09-04T14:45:14.464933Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.021419 0.000000 0.000000\n1.267501 4.949568 0.000000\n0.471633 1.232491 17.094905\nLi Mn Co O\n8 2 4 14\ndirect\n0.715644 0.570610 0.927417 Li\n0.138677 0.712342 0.784723 Li\n0.570750 0.850158 0.643330 Li\n0.000530 0.006526 0.499522 Li\n0.432630 0.146188 0.359281 Li\n0.858975 0.282431 0.213166 Li\n0.283600 0.430656 0.072099 Li\n0.285817 0.428118 0.571830 Li\n0.999975 0.000958 0.998729 Mn\n0.140857 0.712159 0.288256 Mn\n0.423168 0.143459 0.853578 Co\n0.853477 0.292576 0.708101 Co\n0.723908 0.565284 0.435802 Co\n0.571164 0.856882 0.143535 Co\n0.331467 0.274140 0.958649 O\n0.802737 0.405832 0.813880 O\n0.204055 0.545800 0.681277 O\n0.641538 0.710549 0.525481 O\n0.058480 0.836099 0.392144 O\n0.471715 0.988556 0.247472 O\n0.945603 0.124730 0.104437 O\n0.056557 0.872873 0.893827 O\n0.519268 0.021755 0.751595 O\n0.929164 0.146779 0.618381 O\n0.371725 0.312298 0.462338 O\n0.800953 0.446652 0.329522 O\n0.197721 0.588363 0.182423 O\n0.669847 0.727226 0.039207 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.06044313682134,
"density_atomic": 0.10952495629229643,
"volume": 255.64949713629252,
"volume_molar": 5.498418774921322,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.67177786,
"energy_per_atom": -6.488277780714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.16577786,
"band_gap": 0.2090999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.903000Z",
"spacegroup": 1
}
]
}