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=-created_at&page=10388",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=10386",
"results": [
{
"id": "mp-704183",
"created_at": "2022-09-04T14:40:19.116577Z",
"structure_string": "Li4 Mo8 P4 O32\n1.0\n5.365808 0.000000 0.000000\n0.000000 6.789487 0.000000\n0.000000 0.287361 17.917262\nLi Mo P O\n4 8 4 32\ndirect\n0.788912 0.741226 0.782182 Li\n0.288912 0.258774 0.217818 Li\n0.787706 0.753650 0.291866 Li\n0.287706 0.246350 0.708134 Li\n0.728704 0.842017 0.452835 Mo\n0.229842 0.339797 0.048126 Mo\n0.228704 0.157983 0.547165 Mo\n0.737429 0.993863 0.122253 Mo\n0.729842 0.660203 0.951874 Mo\n0.237429 0.006137 0.877747 Mo\n0.224725 0.498482 0.374530 Mo\n0.724725 0.501518 0.625470 Mo\n0.218854 0.697016 0.189988 P\n0.727061 0.195874 0.305593 P\n0.718854 0.302984 0.810012 P\n0.227061 0.804126 0.694407 P\n0.461483 0.528486 0.991266 O\n0.458327 0.327766 0.607049 O\n0.744957 0.001905 0.352265 O\n0.684264 0.133909 0.224209 O\n0.405072 0.845208 0.159882 O\n0.740798 0.837556 0.042302 O\n0.718179 0.660838 0.544535 O\n0.018978 0.796457 0.915915 O\n0.240798 0.162444 0.957698 O\n0.961483 0.471514 0.008734 O\n0.447254 0.218374 0.810038 O\n0.218179 0.339162 0.455465 O\n0.947254 0.781626 0.189962 O\n0.280165 0.646293 0.272819 O\n0.230744 0.496168 0.148893 O\n0.469600 0.682794 0.689070 O\n0.958327 0.672234 0.392951 O\n0.029071 0.146200 0.109204 O\n0.730744 0.503832 0.851107 O\n0.244957 0.998095 0.647735 O\n0.529071 0.853800 0.890796 O\n0.990064 0.689442 0.675220 O\n0.969600 0.317206 0.310930 O\n0.469111 0.685303 0.411654 O\n0.969111 0.314697 0.588346 O\n0.518978 0.203543 0.084085 O\n0.905072 0.154792 0.840118 O\n0.780165 0.353707 0.727181 O\n0.473899 0.012750 0.503043 O\n0.973899 0.987250 0.496957 O\n0.490064 0.310558 0.324780 O\n0.184264 0.866091 0.775791 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.6407722033996146,
"density_atomic": 0.07353557680260932,
"volume": 652.7452708890261,
"volume_molar": 8.189424795245928,
"formula_full": "Li4 Mo8 P4 O32",
"formula_reduced": "LiMo2PO8",
"formula_anonymous": "ABC2D8",
"energy": -382.8013123,
"energy_per_atom": -7.975027339583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.2013123,
"band_gap": 0.9058,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.708000Z",
"spacegroup": 4
},
{
"id": "mp-541709",
"created_at": "2022-09-04T14:40:19.112316Z",
"structure_string": "Nb6 Tl4 Br18\n1.0\n8.438154 5.700363 0.000000\n-8.438154 5.700363 0.000000\n0.000000 4.752894 9.239783\nNb Tl Br\n6 4 18\ndirect\n0.103600 0.103600 0.124721 Nb\n0.896400 0.896400 0.875279 Nb\n0.039075 0.215225 0.864603 Nb\n0.784775 0.960925 0.135397 Nb\n0.960925 0.784775 0.135397 Nb\n0.215225 0.039075 0.864603 Nb\n0.239802 0.550347 0.338907 Tl\n0.449653 0.760198 0.661093 Tl\n0.760198 0.449653 0.661093 Tl\n0.550347 0.239802 0.338907 Tl\n0.315695 0.315695 0.669119 Br\n0.684305 0.684305 0.330881 Br\n0.783500 0.216500 0.000000 Br\n0.216500 0.783500 0.000000 Br\n0.076966 0.861937 0.317943 Br\n0.138063 0.923034 0.682057 Br\n0.923034 0.138063 0.682057 Br\n0.861937 0.076966 0.317943 Br\n0.093081 0.509976 0.676581 Br\n0.490024 0.906919 0.323419 Br\n0.906919 0.490024 0.323419 Br\n0.509976 0.093081 0.676581 Br\n0.171227 0.389712 0.987683 Br\n0.610288 0.828773 0.012317 Br\n0.828773 0.610288 0.012317 Br\n0.389712 0.171227 0.987683 Br\n0.245318 0.245318 0.290824 Br\n0.754682 0.754682 0.709176 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nb",
"Tl",
"Br"
],
"chemical_system": "Br-Nb-Tl",
"density": 5.255507877429202,
"density_atomic": 0.031500417091340265,
"volume": 888.8771192714602,
"volume_molar": 19.117654037843007,
"formula_full": "Nb6 Tl4 Br18",
"formula_reduced": "Nb3Tl2Br9",
"formula_anonymous": "A2B3C9",
"energy": -134.81795437,
"energy_per_atom": -4.814926941785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.20595437,
"band_gap": 1.0296,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027409,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.259000Z",
"spacegroup": 12
},
{
"id": "mp-568752",
"created_at": "2022-09-04T14:40:19.111580Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n2.307079 3.935745 0.000000\n-2.307079 3.935745 0.000000\n0.000000 2.702858 11.358914\nCa Si Br\n3 1 2\ndirect\n0.023567 0.023567 0.444009 Ca\n0.590760 0.590760 0.857195 Ca\n0.844664 0.844664 0.078907 Ca\n0.217105 0.217105 0.969216 Si\n0.645666 0.645666 0.572587 Br\n0.399241 0.399241 0.321087 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"Si",
"Br"
],
"chemical_system": "Br-Ca-Si",
"density": 2.480409192427467,
"density_atomic": 0.02908673838789106,
"volume": 206.27957387267,
"volume_molar": 20.704077162900614,
"formula_full": "Ca3 Si1 Br2",
"formula_reduced": "Ca3SiBr2",
"formula_anonymous": "AB2C3",
"energy": -22.18804668,
"energy_per_atom": -3.6980077799999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.19104668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.500000Z",
"spacegroup": 8
},
{
"id": "mp-1075025",
"created_at": "2022-09-04T14:40:19.110276Z",
"structure_string": "Mg6 Si8\n1.0\n5.352971 0.000000 0.000000\n1.309164 6.847476 0.000000\n2.315276 2.534157 6.982504\nMg Si\n6 8\ndirect\n0.055497 0.479980 0.221102 Mg\n0.541501 0.744416 0.116744 Mg\n0.323069 0.734558 0.523807 Mg\n0.056554 0.962030 0.887176 Mg\n0.911605 0.417412 0.634219 Mg\n0.697265 0.244058 0.129548 Mg\n0.891628 0.829211 0.328859 Si\n0.953357 0.597054 0.868989 Si\n0.540492 0.385611 0.447749 Si\n0.265950 0.136891 0.490548 Si\n0.211442 0.077301 0.204714 Si\n0.477480 0.193334 0.841666 Si\n0.422887 0.564886 0.880545 Si\n0.657832 0.879989 0.677723 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.4039039859174167,
"density_atomic": 0.0547005172663154,
"volume": 255.9390788178379,
"volume_molar": 11.009293990183957,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.7016088,
"energy_per_atom": -3.621543485714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.2696088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001148,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.619000Z",
"spacegroup": 1
},
{
"id": "mp-774258",
"created_at": "2022-09-04T14:40:19.107818Z",
"structure_string": "Ti5 Nb1 P6 O24\n1.0\n8.432681 -0.270945 -0.191243\n4.012689 7.421715 -0.191242\n4.012690 2.305581 7.057105\nTi Nb P O\n5 1 6 24\ndirect\n0.993684 0.993684 0.993684 Ti\n0.498140 0.498140 0.498140 Ti\n0.140593 0.140593 0.140593 Ti\n0.361773 0.361773 0.361773 Ti\n0.640913 0.640913 0.640913 Ti\n0.863393 0.863393 0.863393 Nb\n0.042710 0.752593 0.453371 P\n0.453371 0.042710 0.752593 P\n0.259553 0.533086 0.958138 P\n0.533086 0.958138 0.259553 P\n0.958138 0.259553 0.533086 P\n0.752593 0.453371 0.042710 P\n0.112937 0.329954 0.494721 O\n0.329954 0.494721 0.112937 O\n0.056687 0.902613 0.256250 O\n0.494721 0.112937 0.329954 O\n0.007916 0.824888 0.606862 O\n0.239704 0.599735 0.440159 O\n0.256250 0.056687 0.902613 O\n0.440159 0.239704 0.599735 O\n0.182010 0.383490 0.995882 O\n0.599735 0.440159 0.239704 O\n0.107979 0.731386 0.943311 O\n0.383490 0.995882 0.182010 O\n0.606862 0.007916 0.824888 O\n0.902613 0.256250 0.056687 O\n0.408739 0.550661 0.760089 O\n0.824888 0.606862 0.007916 O\n0.550661 0.760089 0.408739 O\n0.731386 0.943311 0.107979 O\n0.760089 0.408739 0.550661 O\n0.995882 0.182010 0.383490 O\n0.500163 0.885261 0.680654 O\n0.943311 0.107979 0.731386 O\n0.680654 0.500163 0.885261 O\n0.885261 0.680654 0.500163 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ti",
"Nb",
"P",
"O"
],
"chemical_system": "Nb-O-P-Ti",
"density": 3.27634140785957,
"density_atomic": 0.07874129079789109,
"volume": 457.19341955420646,
"volume_molar": 7.648008686392132,
"formula_full": "Ti5 Nb1 P6 O24",
"formula_reduced": "Ti5Nb(PO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -304.88503608,
"energy_per_atom": -8.46902878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.39703608,
"band_gap": 0.0062999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9994538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.386000Z",
"spacegroup": 146
},
{
"id": "mp-1038012",
"created_at": "2022-09-04T14:40:19.107501Z",
"structure_string": "Sr1 Ca1 Mg30 O32\n1.0\n8.624749 0.000000 0.000000\n0.000000 8.624749 0.000000\n0.000000 0.000000 8.705281\nSr Ca Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.257392 0.247914 Mg\n0.000000 0.257392 0.752086 Mg\n0.000000 0.742608 0.247914 Mg\n0.000000 0.742608 0.752086 Mg\n0.500000 0.250564 0.249881 Mg\n0.500000 0.250564 0.750119 Mg\n0.500000 0.749436 0.249881 Mg\n0.500000 0.749436 0.750119 Mg\n0.257392 0.000000 0.247914 Mg\n0.257392 0.000000 0.752086 Mg\n0.250564 0.500000 0.249881 Mg\n0.250564 0.500000 0.750119 Mg\n0.742608 0.000000 0.247914 Mg\n0.742608 0.000000 0.752086 Mg\n0.749436 0.500000 0.249881 Mg\n0.749436 0.500000 0.750119 Mg\n0.253179 0.253179 0.000000 Mg\n0.255095 0.255095 0.500000 Mg\n0.253179 0.746821 0.000000 Mg\n0.255095 0.744905 0.500000 Mg\n0.746821 0.253179 0.000000 Mg\n0.744905 0.255095 0.500000 Mg\n0.746821 0.746821 0.000000 Mg\n0.744905 0.744905 0.500000 Mg\n0.264259 0.000000 0.000000 O\n0.270980 0.000000 0.500000 O\n0.252780 0.500000 0.000000 O\n0.254013 0.500000 0.500000 O\n0.735742 0.000000 0.000000 O\n0.729020 0.000000 0.500000 O\n0.747220 0.500000 0.000000 O\n0.745987 0.500000 0.500000 O\n0.249723 0.249723 0.250184 O\n0.249723 0.249723 0.749816 O\n0.249723 0.750277 0.250184 O\n0.249723 0.750277 0.749816 O\n0.750277 0.249723 0.250184 O\n0.750277 0.249723 0.749816 O\n0.750277 0.750277 0.250184 O\n0.750277 0.750277 0.749816 O\n0.000000 0.000000 0.242657 O\n0.000000 0.000000 0.757343 O\n0.000000 0.500000 0.248288 O\n0.000000 0.500000 0.751712 O\n0.500000 0.000000 0.248288 O\n0.500000 0.000000 0.751712 O\n0.500000 0.500000 0.249593 O\n0.500000 0.500000 0.750407 O\n0.000000 0.264259 0.000000 O\n0.000000 0.270980 0.500000 O\n0.000000 0.735742 0.000000 O\n0.000000 0.729020 0.500000 O\n0.500000 0.252780 0.000000 O\n0.500000 0.254013 0.500000 O\n0.500000 0.747220 0.000000 O\n0.500000 0.745987 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mg",
"O"
],
"chemical_system": "Ca-Mg-O-Sr",
"density": 3.5101243919947467,
"density_atomic": 0.09883351691493006,
"volume": 647.5536032486565,
"volume_molar": 6.093217106888442,
"formula_full": "Sr1 Ca1 Mg30 O32",
"formula_reduced": "SrCaMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -402.25519424,
"energy_per_atom": -6.28523741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.27119424,
"band_gap": 3.5705,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.987000Z",
"spacegroup": 123
},
{
"id": "mp-777862",
"created_at": "2022-09-04T14:40:19.106566Z",
"structure_string": "Li12 Mn12 F48\n1.0\n15.655638 0.000000 0.000000\n0.000000 7.561919 0.000000\n0.000000 1.937760 7.660621\nLi Mn F\n12 12 48\ndirect\n0.863371 0.853997 0.095742 Li\n0.203312 0.846129 0.085225 Li\n0.348048 0.627321 0.900690 Li\n0.040144 0.641644 0.901820 Li\n0.676034 0.680153 0.910397 Li\n0.502403 0.841893 0.082371 Li\n0.002403 0.158107 0.917629 Li\n0.176034 0.319847 0.089603 Li\n0.540144 0.358356 0.098180 Li\n0.848048 0.372679 0.099310 Li\n0.703312 0.153871 0.914775 Li\n0.363371 0.146003 0.904258 Li\n0.522837 0.963419 0.669350 Mn\n0.854423 0.953657 0.687096 Mn\n0.191837 0.950177 0.679588 Mn\n0.023106 0.539741 0.313329 Mn\n0.187976 0.452365 0.674568 Mn\n0.355695 0.544573 0.326350 Mn\n0.855695 0.455427 0.673650 Mn\n0.687976 0.547635 0.325432 Mn\n0.523106 0.460259 0.686671 Mn\n0.691837 0.049823 0.320412 Mn\n0.354423 0.046343 0.312904 Mn\n0.022837 0.036581 0.330650 Mn\n0.925366 0.964127 0.879175 F\n0.425050 0.986095 0.794160 F\n0.752868 0.935562 0.860070 F\n0.578772 0.859661 0.886376 F\n0.098531 0.871755 0.848159 F\n0.967951 0.937743 0.543563 F\n0.270254 0.836477 0.876477 F\n0.621058 0.931269 0.540920 F\n0.789555 0.950063 0.485387 F\n0.696034 0.833722 0.246783 F\n0.359056 0.789464 0.388366 F\n0.856911 0.693221 0.756136 F\n0.481374 0.694184 0.670779 F\n0.063659 0.775939 0.297333 F\n0.188248 0.735754 0.605655 F\n0.622559 0.555670 0.525687 F\n0.791551 0.553446 0.450471 F\n0.419008 0.643613 0.106237 F\n0.251117 0.447535 0.883142 F\n0.954346 0.534273 0.542164 F\n0.255650 0.610966 0.208334 F\n0.928700 0.625839 0.149684 F\n0.087431 0.443464 0.802176 F\n0.596855 0.478093 0.887847 F\n0.096855 0.521907 0.112153 F\n0.587431 0.556536 0.197824 F\n0.428700 0.374161 0.850316 F\n0.755650 0.389034 0.791666 F\n0.454346 0.465727 0.457836 F\n0.751117 0.552465 0.116858 F\n0.919008 0.356387 0.893763 F\n0.291551 0.446554 0.549529 F\n0.122559 0.444330 0.474313 F\n0.688248 0.264246 0.394345 F\n0.563659 0.224061 0.702667 F\n0.981374 0.305816 0.329221 F\n0.356911 0.306779 0.243864 F\n0.859056 0.210536 0.611634 F\n0.196034 0.166278 0.753217 F\n0.289555 0.049937 0.514613 F\n0.121058 0.068731 0.459080 F\n0.770254 0.163523 0.123523 F\n0.467951 0.062257 0.456437 F\n0.598531 0.128245 0.151841 F\n0.078772 0.140339 0.113624 F\n0.252868 0.064438 0.139930 F\n0.925050 0.013905 0.205840 F\n0.425366 0.035873 0.120825 F\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.029296078822713,
"density_atomic": 0.07938998647500116,
"volume": 906.9153831216715,
"volume_molar": 7.5855167980111595,
"formula_full": "Li12 Mn12 F48",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy": -431.75277266,
"energy_per_atom": -5.996566286944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.56077266,
"band_gap": 1.0038,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.279000Z",
"spacegroup": 4
},
{
"id": "mp-1173534",
"created_at": "2022-09-04T14:40:19.102354Z",
"structure_string": "Nd4 Nb12 O36\n1.0\n11.891423 0.072468 11.895348\n7.917569 5.654944 7.921494\n-1.699023 0.024206 9.628017\nNd Nb O\n4 12 36\ndirect\n0.000000 0.000000 0.000000 Nd\n0.333223 0.001567 0.998762 Nd\n0.666777 0.998433 0.001238 Nd\n0.500000 0.500000 0.000000 Nd\n0.075393 0.009062 0.257455 Nb\n0.415284 0.001131 0.252682 Nb\n0.249410 0.006787 0.737899 Nb\n0.243506 0.500297 0.262101 Nb\n0.084382 0.499203 0.747318 Nb\n0.750590 0.993213 0.262101 Nb\n0.584716 0.998869 0.747318 Nb\n0.582696 0.501759 0.257455 Nb\n0.417304 0.498241 0.742545 Nb\n0.924607 0.990938 0.742545 Nb\n0.915618 0.500797 0.252682 Nb\n0.756494 0.499703 0.737899 Nb\n0.000000 0.000000 0.500000 O\n0.175255 0.986141 0.000757 O\n0.011525 0.243576 0.231082 O\n0.000000 0.500000 0.000000 O\n0.179374 0.231788 0.230089 O\n0.500000 0.000000 0.000000 O\n0.334094 0.998917 0.499290 O\n0.343759 0.247533 0.230669 O\n0.165719 0.242989 0.769331 O\n0.998190 0.776081 0.229349 O\n0.166395 0.500594 0.500710 O\n0.337407 0.501197 0.999243 O\n0.511991 0.245886 0.218138 O\n0.332701 0.231886 0.770011 O\n0.190473 0.735261 0.220628 O\n0.824745 0.013859 0.999243 O\n0.665906 0.001083 0.500710 O\n0.663164 0.262570 0.220628 O\n0.497707 0.247192 0.768918 O\n0.342358 0.752886 0.220041 O\n0.150983 0.777592 0.769459 O\n0.500000 0.500000 0.500000 O\n0.662593 0.498803 0.000757 O\n0.849017 0.222408 0.230541 O\n0.657642 0.247114 0.779959 O\n0.502293 0.752808 0.231082 O\n0.336836 0.737430 0.779372 O\n0.809527 0.264739 0.779372 O\n0.667299 0.768114 0.229989 O\n0.488009 0.754114 0.781862 O\n0.833605 0.499406 0.499290 O\n0.001810 0.223919 0.770651 O\n0.656241 0.752467 0.769331 O\n0.834281 0.757011 0.230669 O\n0.820626 0.768212 0.769911 O\n0.988475 0.756424 0.768918 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Nd",
"Nb",
"O"
],
"chemical_system": "Nb-Nd-O",
"density": 4.986318299744154,
"density_atomic": 0.06885335333456612,
"volume": 755.228285648285,
"volume_molar": 8.746328927129731,
"formula_full": "Nd4 Nb12 O36",
"formula_reduced": "NdNb3O9",
"formula_anonymous": "AB3C9",
"energy": -484.97992949,
"energy_per_atom": -9.326537105576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.2479294900001,
"band_gap": 1.5177000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.604000Z",
"spacegroup": 12
},
{
"id": "mp-1179023",
"created_at": "2022-09-04T14:40:19.093396Z",
"structure_string": "Sr4 Zn4 Sb8\n1.0\n4.443727 0.000000 0.000000\n0.000000 4.485827 0.000000\n0.000000 0.000000 23.049712\nSr Zn Sb\n4 4 8\ndirect\n0.250000 0.771552 0.615823 Sr\n0.750000 0.228448 0.384177 Sr\n0.750000 0.271552 0.884177 Sr\n0.250000 0.728448 0.115823 Sr\n0.250000 0.275121 0.750001 Zn\n0.750000 0.724879 0.249999 Zn\n0.750000 0.775121 0.749999 Zn\n0.250000 0.224879 0.250001 Zn\n0.250000 0.216038 0.001078 Sb\n0.750000 0.783962 0.998922 Sb\n0.750000 0.716038 0.498922 Sb\n0.250000 0.283962 0.501078 Sb\n0.250000 0.726124 0.323529 Sb\n0.750000 0.273876 0.676471 Sb\n0.750000 0.226124 0.176471 Sb\n0.250000 0.773876 0.823529 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Zn",
"Sb"
],
"chemical_system": "Sb-Sr-Zn",
"density": 5.732585668537391,
"density_atomic": 0.03482287215614825,
"volume": 459.4681314124479,
"volume_molar": 17.293636013124615,
"formula_full": "Sr4 Zn4 Sb8",
"formula_reduced": "SrZnSb2",
"formula_anonymous": "ABC2",
"energy": -55.39029953,
"energy_per_atom": -3.461893720625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.85429953,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001252,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.596000Z",
"spacegroup": 62
},
{
"id": "mp-758312",
"created_at": "2022-09-04T14:40:19.088315Z",
"structure_string": "Li4 Ti4 V10 O24\n1.0\n9.127234 0.000000 0.000000\n0.000000 5.137146 0.000000\n0.000000 1.937084 9.729238\nLi Ti V O\n4 4 10 24\ndirect\n0.581772 0.756182 0.499274 Li\n0.590340 0.511121 0.264026 Li\n0.081772 0.243818 0.500726 Li\n0.090340 0.488879 0.735974 Li\n0.754086 0.219370 0.511710 Ti\n0.751581 0.772330 0.994060 Ti\n0.251581 0.227670 0.005940 Ti\n0.254086 0.780630 0.488290 Ti\n0.922167 0.260862 0.009026 V\n0.928544 0.746627 0.486808 V\n0.746856 0.997447 0.258140 V\n0.739215 0.509474 0.741509 V\n0.572963 0.253212 0.006432 V\n0.428544 0.253373 0.513192 V\n0.422167 0.739138 0.990974 V\n0.246856 0.002553 0.741860 V\n0.239215 0.490526 0.258491 V\n0.072963 0.746788 0.993568 V\n0.897251 0.114358 0.386440 O\n0.899833 0.886312 0.110045 O\n0.762162 0.873000 0.611401 O\n0.896708 0.400522 0.616913 O\n0.896498 0.613186 0.880624 O\n0.751113 0.134237 0.893112 O\n0.601231 0.148107 0.388923 O\n0.749014 0.645088 0.377993 O\n0.745628 0.370581 0.119636 O\n0.597314 0.859928 0.115856 O\n0.597382 0.627421 0.883355 O\n0.600463 0.376864 0.614818 O\n0.397251 0.885642 0.613560 O\n0.399833 0.113688 0.889955 O\n0.262162 0.127000 0.388599 O\n0.396708 0.599478 0.383087 O\n0.251113 0.865763 0.106888 O\n0.396498 0.386814 0.119376 O\n0.249014 0.354912 0.622007 O\n0.097314 0.140072 0.884144 O\n0.101231 0.851893 0.611077 O\n0.245628 0.629419 0.880364 O\n0.100463 0.623136 0.385182 O\n0.097382 0.372579 0.116645 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 4.050055335516961,
"density_atomic": 0.09206813998056816,
"volume": 456.1838656549865,
"volume_molar": 6.540960598607757,
"formula_full": "Li4 Ti4 V10 O24",
"formula_reduced": "Li2Ti2V5O12",
"formula_anonymous": "A2B2C5D12",
"energy": -361.27218223,
"energy_per_atom": -8.601718624523809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.78418223,
"band_gap": 0.8546999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0004375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.414000Z",
"spacegroup": 4
},
{
"id": "mp-1182993",
"created_at": "2022-09-04T14:40:19.087044Z",
"structure_string": "Al4 C28 I4 N4\n1.0\n-4.592785 5.474207 7.817298\n4.592785 -5.474207 7.817298\n4.592785 5.474207 -7.817298\nAl C I N\n4 28 4 4\ndirect\n0.089141 0.104961 0.285850 Al\n0.910859 0.196709 0.015820 Al\n0.180889 0.696709 0.785850 Al\n0.819111 0.604961 0.515820 Al\n0.157250 0.899897 0.210292 C\n0.842750 0.053042 0.742647 C\n0.310396 0.553042 0.710292 C\n0.689604 0.399897 0.242647 C\n0.184909 0.231177 0.260253 C\n0.815091 0.075344 0.046268 C\n0.029077 0.575344 0.760253 C\n0.970923 0.731177 0.546268 C\n0.189267 0.010131 0.404293 C\n0.810733 0.215026 0.820864 C\n0.394162 0.715026 0.904293 C\n0.605838 0.510131 0.320864 C\n0.786842 0.071715 0.373330 C\n0.213158 0.586488 0.284873 C\n0.301615 0.086488 0.873330 C\n0.698385 0.571715 0.784873 C\n0.795300 0.108697 0.641456 C\n0.204700 0.846156 0.313397 C\n0.532759 0.346156 0.141456 C\n0.467241 0.608697 0.813397 C\n0.764486 0.077529 0.485177 C\n0.235514 0.720690 0.313043 C\n0.407647 0.220690 0.985177 C\n0.592353 0.577529 0.813043 C\n0.874084 0.090421 0.204134 C\n0.125916 0.330050 0.216337 C\n0.113713 0.830050 0.704134 C\n0.886287 0.590421 0.716337 C\n0.409448 0.231368 0.352051 I\n0.590552 0.942603 0.821919 I\n0.120684 0.442603 0.852051 I\n0.879316 0.731368 0.321919 I\n0.793548 0.060155 0.253788 N\n0.206452 0.460240 0.266607 N\n0.193633 0.960240 0.753788 N\n0.806367 0.560155 0.766607 N\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Al",
"C",
"I",
"N"
],
"chemical_system": "Al-C-I-N",
"density": 2.1288242692405808,
"density_atomic": 0.05087987094187654,
"volume": 786.1655161369151,
"volume_molar": 11.835998497086385,
"formula_full": "Al4 C28 I4 N4",
"formula_reduced": "AlC7IN",
"formula_anonymous": "ABCD7",
"energy": -276.01199276,
"energy_per_atom": -6.900299819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.05199276,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.016836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.621000Z",
"spacegroup": 45
},
{
"id": "mp-18510",
"created_at": "2022-09-04T14:40:19.085731Z",
"structure_string": "Sr8 Si4 O16\n1.0\n7.165295 0.000000 0.000000\n0.000000 5.757526 0.000000\n0.000000 5.176592 9.842214\nSr Si O\n8 4 16\ndirect\n0.501468 0.027828 0.198021 Sr\n0.001468 0.972172 0.301979 Sr\n0.498532 0.972172 0.801979 Sr\n0.998532 0.027828 0.698021 Sr\n0.159974 0.311289 0.924559 Sr\n0.659974 0.688711 0.575441 Sr\n0.840026 0.688711 0.075441 Sr\n0.340026 0.311289 0.424559 Sr\n0.721017 0.340727 0.918489 Si\n0.221017 0.659273 0.581511 Si\n0.278983 0.659273 0.081511 Si\n0.778983 0.340727 0.418489 Si\n0.764203 0.654914 0.819095 O\n0.264203 0.345086 0.680905 O\n0.235797 0.345086 0.180905 O\n0.735797 0.654914 0.319095 O\n0.824070 0.154239 0.860468 O\n0.324070 0.845761 0.639532 O\n0.175930 0.845761 0.139532 O\n0.675930 0.154239 0.360468 O\n0.818994 0.251430 0.069875 O\n0.318994 0.748570 0.430125 O\n0.181006 0.748570 0.930125 O\n0.681006 0.251430 0.569875 O\n0.003574 0.286375 0.432315 O\n0.503574 0.713625 0.067685 O\n0.996426 0.713625 0.567685 O\n0.496426 0.286375 0.932315 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Si",
"O"
],
"chemical_system": "O-Si-Sr",
"density": 4.373033363125433,
"density_atomic": 0.0689596811087888,
"volume": 406.03436022025693,
"volume_molar": 8.732843109439044,
"formula_full": "Sr8 Si4 O16",
"formula_reduced": "Sr2SiO4",
"formula_anonymous": "AB2C4",
"energy": -210.22476503,
"energy_per_atom": -7.508027322499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.23276503,
"band_gap": 4.5509,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026313,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.938000Z",
"spacegroup": 14
}
]
}