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=volume&page=10149",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10147",
"results": [
{
"id": "mp-1205144",
"created_at": "2022-09-04T14:42:58.334783Z",
"structure_string": "Mg6 Al36 W4\n1.0\n0.000000 7.350194 7.350194\n7.350194 0.000000 7.350194\n7.350194 7.350194 0.000000\nMg Al W\n6 36 4\ndirect\n0.125000 0.625000 0.625000 Mg\n0.625000 0.125000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n0.625000 0.625000 0.625000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.859069 0.859069 0.140931 Al\n0.140931 0.140931 0.859069 Al\n0.859069 0.140931 0.859069 Al\n0.140931 0.859069 0.140931 Al\n0.140931 0.859069 0.859069 Al\n0.859069 0.140931 0.140931 Al\n0.390931 0.390931 0.109069 Al\n0.109069 0.109069 0.390931 Al\n0.390931 0.109069 0.390931 Al\n0.109069 0.390931 0.109069 Al\n0.109069 0.390931 0.390931 Al\n0.390931 0.109069 0.109069 Al\n0.565702 0.301753 0.301753 Al\n0.301753 0.565702 0.830791 Al\n0.301753 0.830791 0.565702 Al\n0.830791 0.301753 0.301753 Al\n0.301753 0.301753 0.565702 Al\n0.565702 0.830791 0.301753 Al\n0.830791 0.565702 0.301753 Al\n0.301753 0.301753 0.830791 Al\n0.301753 0.565702 0.301753 Al\n0.830791 0.301753 0.565702 Al\n0.565702 0.301753 0.830791 Al\n0.301753 0.830791 0.301753 Al\n0.684298 0.948247 0.948247 Al\n0.948247 0.684298 0.419209 Al\n0.948247 0.419209 0.684298 Al\n0.419209 0.948247 0.948247 Al\n0.948247 0.948247 0.684298 Al\n0.684298 0.419209 0.948247 Al\n0.419209 0.684298 0.948247 Al\n0.948247 0.948247 0.419209 Al\n0.948247 0.684298 0.948247 Al\n0.419209 0.948247 0.684298 Al\n0.684298 0.948247 0.419209 Al\n0.948247 0.419209 0.948247 Al\n0.625000 0.125000 0.125000 W\n0.125000 0.625000 0.125000 W\n0.125000 0.125000 0.625000 W\n0.125000 0.125000 0.125000 W\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Mg",
"Al",
"W"
],
"chemical_system": "Al-Mg-W",
"density": 3.873351094981339,
"density_atomic": 0.05792038369411285,
"volume": 794.1936338497623,
"volume_molar": 10.39727359508515,
"formula_full": "Mg6 Al36 W4",
"formula_reduced": "Mg3(Al9W)2",
"formula_anonymous": "A2B3C18",
"energy": -200.92514405,
"energy_per_atom": -4.367937914130435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.92514405,
"band_gap": 0.0265000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.719000Z",
"spacegroup": 227
},
{
"id": "mp-1211541",
"created_at": "2022-09-04T14:44:52.509931Z",
"structure_string": "Li24 Sm4 B12 O36\n1.0\n16.594935 0.000000 0.000000\n0.000000 6.789635 0.000000\n0.000000 1.983548 7.048731\nLi Sm B O\n24 4 12 36\ndirect\n0.966135 0.946150 0.193309 Li\n0.033865 0.053850 0.806691 Li\n0.466135 0.553850 0.806691 Li\n0.533865 0.446150 0.193309 Li\n0.554349 0.911241 0.637253 Li\n0.445651 0.088759 0.362747 Li\n0.054349 0.588759 0.362747 Li\n0.945651 0.411241 0.637253 Li\n0.469978 0.831322 0.043034 Li\n0.530022 0.168678 0.956966 Li\n0.969978 0.668678 0.956966 Li\n0.030022 0.331322 0.043034 Li\n0.706853 0.865189 0.790499 Li\n0.293147 0.134811 0.209501 Li\n0.206853 0.634811 0.209501 Li\n0.793147 0.365189 0.790499 Li\n0.796600 0.955035 0.060735 Li\n0.203400 0.044965 0.939265 Li\n0.296600 0.544965 0.939265 Li\n0.703400 0.455035 0.060735 Li\n0.995657 0.822925 0.574389 Li\n0.004343 0.177075 0.425611 Li\n0.495657 0.677075 0.425611 Li\n0.504343 0.322925 0.574389 Li\n0.689910 0.652624 0.422177 Sm\n0.310090 0.347376 0.577823 Sm\n0.189910 0.847376 0.577823 Sm\n0.810090 0.152624 0.422177 Sm\n0.881002 0.000704 0.790669 B\n0.118998 0.999296 0.209331 B\n0.381002 0.499296 0.209331 B\n0.618998 0.500704 0.790669 B\n0.615265 0.812535 0.059132 B\n0.384735 0.187465 0.940868 B\n0.115265 0.687465 0.940868 B\n0.884735 0.312535 0.059132 B\n0.865910 0.662107 0.418259 B\n0.134090 0.337893 0.581741 B\n0.365910 0.837893 0.581741 B\n0.634090 0.162107 0.418259 B\n0.947664 0.675257 0.414270 O\n0.052336 0.324743 0.585730 O\n0.447664 0.824743 0.585730 O\n0.552336 0.175257 0.414270 O\n0.697944 0.774564 0.076475 O\n0.302056 0.225436 0.923525 O\n0.197944 0.725436 0.923525 O\n0.802056 0.274564 0.076475 O\n0.816670 0.833275 0.351839 O\n0.183330 0.166725 0.648161 O\n0.316670 0.666725 0.648161 O\n0.683330 0.333275 0.351839 O\n0.568471 0.729767 0.220604 O\n0.431529 0.270233 0.779396 O\n0.068471 0.770233 0.779396 O\n0.931529 0.229767 0.220604 O\n0.413876 0.586113 0.034541 O\n0.586124 0.413887 0.965459 O\n0.913876 0.913887 0.965459 O\n0.086124 0.086113 0.034541 O\n0.579007 0.925278 0.894248 O\n0.420993 0.074722 0.105752 O\n0.079007 0.574722 0.105752 O\n0.920993 0.425278 0.894248 O\n0.427602 0.457162 0.374658 O\n0.572398 0.542838 0.625342 O\n0.927602 0.042838 0.625342 O\n0.072398 0.957162 0.374658 O\n0.672906 0.974885 0.498424 O\n0.327094 0.025115 0.501576 O\n0.172906 0.525115 0.501576 O\n0.827094 0.474885 0.498424 O\n0.200491 0.944675 0.232584 O\n0.799509 0.055325 0.767416 O\n0.700491 0.555325 0.767416 O\n0.299509 0.444675 0.232584 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Sm",
"B",
"O"
],
"chemical_system": "B-Li-O-Sm",
"density": 3.081310031857016,
"density_atomic": 0.09569311054302777,
"volume": 794.2055553291593,
"volume_molar": 6.2931811139028495,
"formula_full": "Li24 Sm4 B12 O36",
"formula_reduced": "Li6Sm(BO3)3",
"formula_anonymous": "AB3C6D9",
"energy": -537.1317413099999,
"energy_per_atom": -7.0675229119736835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.39974131,
"band_gap": 4.6432,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.398000Z",
"spacegroup": 14
},
{
"id": "mp-1192484",
"created_at": "2022-09-04T14:41:02.454902Z",
"structure_string": "Y20 Cd6 Ru2\n1.0\n4.819349 -8.347357 0.000000\n4.819349 8.347357 0.000000\n0.000000 0.000000 9.871106\nY Cd Ru\n20 6 2\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.209827 0.790173 0.439809 Y\n0.209827 0.419655 0.439809 Y\n0.580345 0.790173 0.439809 Y\n0.790173 0.209827 0.560191 Y\n0.790173 0.580345 0.560191 Y\n0.419655 0.209827 0.560191 Y\n0.790173 0.209827 0.939809 Y\n0.790173 0.580345 0.939809 Y\n0.419655 0.209827 0.939809 Y\n0.209827 0.790173 0.060191 Y\n0.209827 0.419655 0.060191 Y\n0.580345 0.790173 0.060191 Y\n0.541315 0.458685 0.250000 Y\n0.541315 0.082630 0.250000 Y\n0.917370 0.458685 0.250000 Y\n0.458685 0.541315 0.750000 Y\n0.458685 0.917370 0.750000 Y\n0.082630 0.541315 0.750000 Y\n0.885435 0.114565 0.250000 Cd\n0.885435 0.770871 0.250000 Cd\n0.229129 0.114565 0.250000 Cd\n0.114565 0.885435 0.750000 Cd\n0.114565 0.229129 0.750000 Cd\n0.770871 0.885435 0.750000 Cd\n0.333333 0.666667 0.250000 Ru\n0.666667 0.333333 0.750000 Ru\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Y",
"Cd",
"Ru"
],
"chemical_system": "Cd-Ru-Y",
"density": 5.550538679258794,
"density_atomic": 0.0352553357353074,
"volume": 794.2060234575684,
"volume_molar": 17.08150166321907,
"formula_full": "Y20 Cd6 Ru2",
"formula_reduced": "Y10Cd3Ru",
"formula_anonymous": "AB3C10",
"energy": -161.05283065,
"energy_per_atom": -5.751886808928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.05283065,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2436057,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.657000Z",
"spacegroup": 194
},
{
"id": "mp-1227905",
"created_at": "2022-09-04T14:40:05.075050Z",
"structure_string": "Ca18 B12 N24\n1.0\n5.147310 3.681548 0.000000\n-5.147310 3.681548 0.000000\n0.000000 0.000000 20.955430\nCa B N\n18 12 24\ndirect\n0.971294 0.971294 0.253742 Ca\n0.028706 0.028706 0.746258 Ca\n0.528706 0.528706 0.753742 Ca\n0.471294 0.471294 0.246258 Ca\n0.235136 0.726754 0.378004 Ca\n0.273246 0.764864 0.621996 Ca\n0.773246 0.264864 0.878004 Ca\n0.735136 0.226754 0.121996 Ca\n0.764864 0.273246 0.621996 Ca\n0.726754 0.235136 0.378004 Ca\n0.226754 0.735136 0.121996 Ca\n0.264864 0.773246 0.878004 Ca\n0.240360 0.240360 0.379230 Ca\n0.759640 0.759640 0.620770 Ca\n0.259640 0.259640 0.879230 Ca\n0.740360 0.740360 0.120770 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.732524 0.732524 0.371523 B\n0.267476 0.267476 0.628477 B\n0.767476 0.767476 0.871523 B\n0.232524 0.232524 0.128477 B\n0.468996 0.968996 0.250000 B\n0.031004 0.531004 0.750000 B\n0.531004 0.031004 0.750000 B\n0.968996 0.468996 0.250000 B\n0.500000 0.000000 0.500000 B\n0.000000 0.500000 0.500000 B\n0.500000 0.000000 0.000000 B\n0.000000 0.500000 0.000000 B\n0.032094 0.388577 0.448482 N\n0.611423 0.967906 0.551518 N\n0.111423 0.467906 0.948482 N\n0.532094 0.888577 0.051518 N\n0.967906 0.611423 0.551518 N\n0.388577 0.032094 0.448482 N\n0.888577 0.532094 0.051518 N\n0.467906 0.111423 0.948482 N\n0.561454 0.876438 0.204891 N\n0.123562 0.438546 0.795109 N\n0.623562 0.938546 0.704891 N\n0.061454 0.376438 0.295109 N\n0.438546 0.123562 0.795109 N\n0.876438 0.561454 0.204891 N\n0.376438 0.061454 0.295109 N\n0.938546 0.623562 0.704891 N\n0.554100 0.554100 0.359193 N\n0.445900 0.445900 0.640807 N\n0.945900 0.945900 0.859193 N\n0.054100 0.054100 0.140807 N\n0.914071 0.914071 0.379745 N\n0.085929 0.085929 0.620255 N\n0.585929 0.585929 0.879745 N\n0.414071 0.414071 0.120255 N\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ca",
"B",
"N"
],
"chemical_system": "B-Ca-N",
"density": 2.4823958146333354,
"density_atomic": 0.06799177756040792,
"volume": 794.2136819709297,
"volume_molar": 8.85716034508669,
"formula_full": "Ca18 B12 N24",
"formula_reduced": "Ca3(BN2)2",
"formula_anonymous": "A2B3C4",
"energy": -388.53454287,
"energy_per_atom": -7.195084127222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.87054287,
"band_gap": 2.4714000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.024000Z",
"spacegroup": 64
},
{
"id": "mp-1212338",
"created_at": "2022-09-04T14:41:21.226468Z",
"structure_string": "Ho12 Cr4 S24\n1.0\n3.763779 0.000000 0.000000\n0.000000 13.221016 0.000000\n0.000000 0.000000 15.960718\nHo Cr S\n12 4 24\ndirect\n0.000000 0.549899 0.280576 Ho\n0.000000 0.450101 0.719424 Ho\n0.500000 0.950101 0.780576 Ho\n0.500000 0.049899 0.219424 Ho\n0.000000 0.753791 0.097625 Ho\n0.000000 0.246209 0.902375 Ho\n0.500000 0.746209 0.597625 Ho\n0.500000 0.253791 0.402375 Ho\n0.000000 0.319718 0.148573 Ho\n0.000000 0.680282 0.851427 Ho\n0.500000 0.180282 0.648573 Ho\n0.500000 0.819718 0.351427 Ho\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.120781 0.108014 S\n0.000000 0.879219 0.891986 S\n0.500000 0.379219 0.608014 S\n0.500000 0.620781 0.391986 S\n0.000000 0.187652 0.289369 S\n0.000000 0.812348 0.710631 S\n0.500000 0.312348 0.789369 S\n0.500000 0.687652 0.210631 S\n0.000000 0.180326 0.521683 S\n0.000000 0.819674 0.478317 S\n0.500000 0.319674 0.021683 S\n0.500000 0.680326 0.978317 S\n0.000000 0.523764 0.097456 S\n0.000000 0.476236 0.902544 S\n0.500000 0.976236 0.597456 S\n0.500000 0.023764 0.402544 S\n0.000000 0.103597 0.754298 S\n0.000000 0.896403 0.245702 S\n0.500000 0.396403 0.254298 S\n0.500000 0.603597 0.745702 S\n0.000000 0.416827 0.424904 S\n0.000000 0.583173 0.575096 S\n0.500000 0.083173 0.924904 S\n0.500000 0.916827 0.075096 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ho",
"Cr",
"S"
],
"chemical_system": "Cr-Ho-S",
"density": 6.1818177771507665,
"density_atomic": 0.05036381515889759,
"volume": 794.221007161594,
"volume_molar": 11.95727674919022,
"formula_full": "Ho12 Cr4 S24",
"formula_reduced": "Ho3CrS6",
"formula_anonymous": "AB3C6",
"energy": -273.89640646,
"energy_per_atom": -6.847410161499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.82440646,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0018072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.096000Z",
"spacegroup": 58
},
{
"id": "mp-1191826",
"created_at": "2022-09-04T14:48:20.702493Z",
"structure_string": "K4 Ba4 As4 Se12\n1.0\n9.242685 0.000000 0.000000\n0.000000 9.466598 0.000000\n0.000000 2.991487 9.077316\nK Ba As Se\n4 4 4 12\ndirect\n0.580234 0.223963 0.408334 K\n0.080234 0.276037 0.591666 K\n0.419766 0.776037 0.591666 K\n0.919766 0.723963 0.408334 K\n0.214838 0.464858 0.083152 Ba\n0.714838 0.035142 0.916848 Ba\n0.785162 0.535142 0.916848 Ba\n0.285162 0.964858 0.083152 Ba\n0.957001 0.141058 0.244477 As\n0.457001 0.358942 0.755523 As\n0.042999 0.858942 0.755523 As\n0.542999 0.641058 0.244477 As\n0.693602 0.405191 0.644729 Se\n0.193602 0.094809 0.355271 Se\n0.306398 0.594809 0.355271 Se\n0.806398 0.905191 0.644729 Se\n0.511028 0.277348 0.022702 Se\n0.011028 0.222652 0.977298 Se\n0.488972 0.722652 0.977298 Se\n0.988972 0.777348 0.022702 Se\n0.894541 0.378976 0.270844 Se\n0.394541 0.121024 0.729156 Se\n0.105459 0.621024 0.729156 Se\n0.605459 0.878976 0.270844 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"Ba",
"As",
"Se"
],
"chemical_system": "As-Ba-K-Se",
"density": 4.083017594288178,
"density_atomic": 0.03021772051501944,
"volume": 794.2359513210475,
"volume_molar": 19.929169564616068,
"formula_full": "K4 Ba4 As4 Se12",
"formula_reduced": "KBaAsSe3",
"formula_anonymous": "ABCD3",
"energy": -104.988605,
"energy_per_atom": -4.374525208333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.324605,
"band_gap": 1.6299,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029606,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:56.198000Z",
"spacegroup": 14
},
{
"id": "mp-1224455",
"created_at": "2022-09-04T14:46:25.517691Z",
"structure_string": "In4 P6 Se18\n1.0\n6.506059 0.000000 0.000000\n-0.090745 8.120762 0.000000\n-3.200810 -0.235652 15.032999\nIn P Se\n4 6 18\ndirect\n0.559051 0.624102 0.117805 In\n0.214641 0.937797 0.430174 In\n0.440949 0.375898 0.882195 In\n0.785359 0.062203 0.569826 In\n0.323376 0.287802 0.632908 P\n0.971352 0.622634 0.964966 P\n0.650125 0.959220 0.296710 P\n0.349875 0.040780 0.703290 P\n0.028648 0.377366 0.035034 P\n0.676624 0.712198 0.367092 P\n0.128054 0.200388 0.942701 Se\n0.803943 0.537401 0.284398 Se\n0.463666 0.866135 0.608980 Se\n0.705940 0.310330 0.056174 Se\n0.363302 0.641869 0.387533 Se\n0.037828 0.969755 0.725542 Se\n0.246342 0.423698 0.163480 Se\n0.911113 0.757974 0.496465 Se\n0.582974 0.074233 0.827005 Se\n0.871946 0.799612 0.057299 Se\n0.536334 0.133865 0.391020 Se\n0.196057 0.462599 0.715602 Se\n0.294060 0.689670 0.943826 Se\n0.962172 0.030245 0.274458 Se\n0.636698 0.358131 0.612467 Se\n0.753658 0.576302 0.836520 Se\n0.417026 0.925767 0.172995 Se\n0.088887 0.242026 0.503535 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"In",
"P",
"Se"
],
"chemical_system": "In-P-Se",
"density": 4.320180987930664,
"density_atomic": 0.035253125159466596,
"volume": 794.2558247912128,
"volume_molar": 17.082572772652075,
"formula_full": "In4 P6 Se18",
"formula_reduced": "In2(PSe3)3",
"formula_anonymous": "A2B3C9",
"energy": -121.67872486,
"energy_per_atom": -4.345668745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.18272485999998,
"band_gap": 0.7749000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.659000Z",
"spacegroup": 2
},
{
"id": "mp-540621",
"created_at": "2022-09-04T14:40:30.005834Z",
"structure_string": "Sr4 Ga8 Ge8 O32\n1.0\n9.792405 0.000000 0.000000\n0.000000 8.698325 0.000000\n0.000000 0.077112 9.325166\nSr Ga Ge O\n4 8 8 32\ndirect\n0.412853 0.749510 0.885412 Sr\n0.912853 0.250490 0.614588 Sr\n0.587147 0.250490 0.114588 Sr\n0.087147 0.749510 0.385412 Sr\n0.924162 0.067350 0.235065 Ga\n0.424162 0.932650 0.264935 Ga\n0.075838 0.932650 0.764935 Ga\n0.575838 0.067350 0.735065 Ga\n0.193928 0.431109 0.053564 Ga\n0.693928 0.568891 0.446436 Ga\n0.806072 0.568891 0.946436 Ga\n0.306072 0.431109 0.553564 Ga\n0.920264 0.438128 0.241966 Ge\n0.420264 0.561872 0.258034 Ge\n0.079736 0.561872 0.758034 Ge\n0.579736 0.438128 0.741966 Ge\n0.199357 0.060007 0.056931 Ge\n0.699357 0.939993 0.443069 Ge\n0.800643 0.939993 0.943069 Ge\n0.300643 0.060007 0.556931 Ge\n0.091971 0.980662 0.193593 O\n0.591971 0.019338 0.306407 O\n0.908029 0.019338 0.806407 O\n0.408029 0.980662 0.693593 O\n0.079004 0.517336 0.191049 O\n0.579004 0.482664 0.308951 O\n0.920996 0.482664 0.808951 O\n0.420996 0.517336 0.691049 O\n0.371805 0.066265 0.116296 O\n0.871805 0.933735 0.383704 O\n0.628195 0.933735 0.883704 O\n0.128195 0.066265 0.616296 O\n0.373889 0.433678 0.118445 O\n0.873889 0.566322 0.381555 O\n0.626111 0.566322 0.881555 O\n0.126111 0.433678 0.618445 O\n0.199048 0.925433 0.914737 O\n0.699048 0.074567 0.585263 O\n0.800952 0.074567 0.085263 O\n0.300952 0.925433 0.414737 O\n0.198149 0.570134 0.900246 O\n0.698149 0.429866 0.599754 O\n0.801851 0.429866 0.099754 O\n0.301851 0.570134 0.400246 O\n0.135959 0.239128 0.001413 O\n0.635959 0.760872 0.498587 O\n0.864041 0.760872 0.998587 O\n0.364041 0.239128 0.501413 O\n0.925010 0.255465 0.329407 O\n0.425010 0.744535 0.170593 O\n0.074990 0.744535 0.670593 O\n0.574990 0.255465 0.829407 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Sr",
"Ga",
"Ge",
"O"
],
"chemical_system": "Ga-Ge-O-Sr",
"density": 4.184020326091411,
"density_atomic": 0.06546689971097792,
"volume": 794.294524860176,
"volume_molar": 9.198756603087114,
"formula_full": "Sr4 Ga8 Ge8 O32",
"formula_reduced": "SrGa2(GeO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -353.90411437999995,
"energy_per_atom": -6.8058483534615375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.92011438,
"band_gap": 3.0761,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032747,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.369000Z",
"spacegroup": 14
},
{
"id": "mp-1202721",
"created_at": "2022-09-04T14:40:27.249197Z",
"structure_string": "Ag4 H24 C8 N20 O16\n1.0\n8.897126 0.000000 0.000000\n0.000000 9.186282 0.000000\n0.000000 5.287472 9.718657\nAg H C N O\n4 24 8 20 16\ndirect\n0.453230 0.311145 0.547653 Ag\n0.046770 0.311145 0.047653 Ag\n0.546770 0.688855 0.452347 Ag\n0.953230 0.688855 0.952347 Ag\n0.405675 0.391203 0.278986 H\n0.094325 0.391203 0.778986 H\n0.594325 0.608797 0.721014 H\n0.905675 0.608797 0.221014 H\n0.658656 0.081545 0.512476 H\n0.841344 0.081545 0.012476 H\n0.341344 0.918455 0.487524 H\n0.158656 0.918455 0.987524 H\n0.723703 0.045550 0.379290 H\n0.776297 0.045550 0.879290 H\n0.276297 0.954450 0.620710 H\n0.223703 0.954450 0.120710 H\n0.392091 0.404028 0.736078 H\n0.107909 0.404028 0.236078 H\n0.607909 0.595972 0.263922 H\n0.892091 0.595972 0.763922 H\n0.338510 0.209356 0.798148 H\n0.161490 0.209356 0.298148 H\n0.661490 0.790644 0.201852 H\n0.838510 0.790644 0.701852 H\n0.515096 0.254238 0.808990 H\n0.984904 0.254238 0.308990 H\n0.484904 0.745762 0.191010 H\n0.015096 0.745762 0.691010 H\n0.549643 0.233304 0.184991 C\n0.950357 0.233304 0.684991 C\n0.450357 0.766696 0.815009 C\n0.049643 0.766696 0.315009 C\n0.557961 0.220608 0.324403 C\n0.942039 0.220608 0.824403 C\n0.442039 0.779392 0.675597 C\n0.057961 0.779392 0.175597 C\n0.448330 0.133215 0.164457 N\n0.051670 0.133215 0.664457 N\n0.551670 0.866785 0.835543 N\n0.948330 0.866785 0.335543 N\n0.637769 0.353955 0.081541 N\n0.862231 0.353955 0.581541 N\n0.362231 0.646045 0.918459 N\n0.137769 0.646045 0.418459 N\n0.474232 0.313382 0.357415 N\n0.025768 0.313382 0.857415 N\n0.525768 0.686618 0.642585 N\n0.974232 0.686618 0.142585 N\n0.654522 0.108225 0.411766 N\n0.845478 0.108225 0.911766 N\n0.345478 0.891775 0.588234 N\n0.154522 0.891775 0.088234 N\n0.422736 0.291315 0.746186 N\n0.077264 0.291315 0.246186 N\n0.577264 0.708685 0.253814 N\n0.922736 0.708685 0.753814 N\n0.361604 0.044632 0.266462 O\n0.138396 0.044632 0.766462 O\n0.638396 0.955368 0.733538 O\n0.861604 0.955368 0.233538 O\n0.438881 0.125724 0.054460 O\n0.061119 0.125724 0.554460 O\n0.561119 0.874276 0.945540 O\n0.938881 0.874276 0.445540 O\n0.722891 0.434546 0.120780 O\n0.777109 0.434546 0.620780 O\n0.277109 0.565454 0.879220 O\n0.222891 0.565454 0.379220 O\n0.633051 0.382525 0.958939 O\n0.866949 0.382525 0.458939 O\n0.366949 0.617475 0.041061 O\n0.133051 0.617475 0.541061 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Ag",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-O",
"density": 2.2742157879569227,
"density_atomic": 0.0906435126866711,
"volume": 794.3204964803556,
"volume_molar": 6.643763664385814,
"formula_full": "Ag4 H24 C8 N20 O16",
"formula_reduced": "AgH6C2N5O4",
"formula_anonymous": "AB2C4D5E6",
"energy": -445.25991076,
"energy_per_atom": -6.184165427222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.0479107599999,
"band_gap": 1.992,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018703,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.361000Z",
"spacegroup": 14
},
{
"id": "mp-573514",
"created_at": "2022-09-04T14:42:51.571974Z",
"structure_string": "Cs8 Sb8\n1.0\n7.559115 0.000000 0.000000\n0.000000 7.786567 0.000000\n0.000000 0.000000 13.495376\nCs Sb\n8 8\ndirect\n0.592835 0.894567 0.583420 Cs\n0.825943 0.336465 0.716819 Cs\n0.407165 0.394567 0.916580 Cs\n0.325943 0.163535 0.283181 Cs\n0.092835 0.605433 0.416580 Cs\n0.907165 0.105433 0.083420 Cs\n0.174057 0.836465 0.783181 Cs\n0.674057 0.663535 0.216819 Cs\n0.589252 0.434019 0.469498 Sb\n0.089252 0.065981 0.530502 Sb\n0.675989 0.824037 0.887012 Sb\n0.410748 0.934019 0.030502 Sb\n0.324011 0.324037 0.612988 Sb\n0.824011 0.175963 0.387012 Sb\n0.910748 0.565981 0.969498 Sb\n0.175989 0.675963 0.112988 Sb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Cs",
"Sb"
],
"chemical_system": "Cs-Sb",
"density": 4.258995196340846,
"density_atomic": 0.020142715382896352,
"volume": 794.3318314265599,
"volume_molar": 29.897363118745847,
"formula_full": "Cs8 Sb8",
"formula_reduced": "CsSb",
"formula_anonymous": "AB",
"energy": -48.74992063,
"energy_per_atom": -3.046870039375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.21392063,
"band_gap": 0.5557999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025644,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.445000Z",
"spacegroup": 19
},
{
"id": "mp-540924",
"created_at": "2022-09-04T14:47:12.605025Z",
"structure_string": "Nb4 Te4 I12\n1.0\n7.897816 0.000000 0.000000\n0.000000 7.469614 0.000000\n0.000000 2.548998 13.465807\nNb Te I\n4 4 12\ndirect\n0.637454 0.065551 0.845513 Nb\n0.637454 0.934449 0.654487 Nb\n0.362546 0.934449 0.154487 Nb\n0.362546 0.065551 0.345513 Nb\n0.893493 0.829202 0.805819 Te\n0.893493 0.170798 0.694181 Te\n0.106507 0.170798 0.194181 Te\n0.106507 0.829202 0.305819 Te\n0.673978 0.849603 0.045736 I\n0.673978 0.150397 0.454264 I\n0.326022 0.150397 0.954264 I\n0.326022 0.849603 0.545736 I\n0.791609 0.349524 0.920695 I\n0.791609 0.650476 0.579305 I\n0.208391 0.650476 0.079305 I\n0.208391 0.349524 0.420695 I\n0.438883 0.248740 0.688734 I\n0.438883 0.751260 0.811266 I\n0.561117 0.751260 0.311266 I\n0.561117 0.248740 0.188734 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"Te",
"I"
],
"chemical_system": "I-Nb-Te",
"density": 5.026952707109515,
"density_atomic": 0.025176330944244416,
"volume": 794.3969295721472,
"volume_molar": 23.919850645976386,
"formula_full": "Nb4 Te4 I12",
"formula_reduced": "NbTeI3",
"formula_anonymous": "ABC3",
"energy": -86.67263086,
"energy_per_atom": -4.333631543,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.43663085999998,
"band_gap": 0.4577999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.238000Z",
"spacegroup": 13
},
{
"id": "mp-559378",
"created_at": "2022-09-04T14:44:13.537540Z",
"structure_string": "Ba10 Ta4 Cl4 O18\n1.0\n3.022685 -5.235445 0.000000\n3.022685 5.235445 0.000000\n0.000000 0.000000 25.099610\nBa Ta Cl O\n10 4 4 18\ndirect\n0.333333 0.666667 0.418286 Ba\n0.333333 0.666667 0.081714 Ba\n0.333333 0.666667 0.827867 Ba\n0.666667 0.333333 0.581714 Ba\n0.666667 0.333333 0.918286 Ba\n0.666667 0.333333 0.327867 Ba\n0.666667 0.333333 0.172133 Ba\n0.333333 0.666667 0.250000 Ba\n0.666667 0.333333 0.750000 Ba\n0.333333 0.666667 0.672133 Ba\n0.000000 0.000000 0.810411 Ta\n0.000000 0.000000 0.310411 Ta\n0.000000 0.000000 0.189589 Ta\n0.000000 0.000000 0.689589 Ta\n0.333333 0.666667 0.546711 Cl\n0.333333 0.666667 0.953289 Cl\n0.666667 0.333333 0.046711 Cl\n0.666667 0.333333 0.453289 Cl\n0.161921 0.323842 0.155033 O\n0.704336 0.852168 0.750000 O\n0.838079 0.676158 0.655033 O\n0.852168 0.147832 0.250000 O\n0.161921 0.838079 0.344967 O\n0.161921 0.838079 0.155033 O\n0.838079 0.161921 0.655033 O\n0.323842 0.161921 0.655033 O\n0.838079 0.161921 0.844967 O\n0.852168 0.704336 0.250000 O\n0.295664 0.147832 0.250000 O\n0.323842 0.161921 0.844967 O\n0.147832 0.295664 0.750000 O\n0.838079 0.676158 0.844967 O\n0.161921 0.323842 0.344967 O\n0.676158 0.838079 0.155033 O\n0.147832 0.852168 0.750000 O\n0.676158 0.838079 0.344967 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Ta",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O-Ta",
"density": 5.28186484518172,
"density_atomic": 0.04531677957649385,
"volume": 794.4077301263806,
"volume_molar": 13.288986587925434,
"formula_full": "Ba10 Ta4 Cl4 O18",
"formula_reduced": "Ba5Ta2Cl2O9",
"formula_anonymous": "A2B2C5D9",
"energy": -282.29533779,
"energy_per_atom": -7.841537160833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.47333779,
"band_gap": 3.6643,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0052242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.348000Z",
"spacegroup": 194
}
]
}