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=11518",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=11516",
"results": [
{
"id": "mp-1203731",
"created_at": "2022-09-04T14:42:54.102816Z",
"structure_string": "Ga4 H60 C16 N8\n1.0\n8.761880 0.000000 0.000000\n0.000000 8.045077 0.000000\n-2.195758 0.000000 15.671058\nGa H C N\n4 60 16 8\ndirect\n0.237004 0.311705 0.102568 Ga\n0.762996 0.811705 0.397432 Ga\n0.762996 0.688295 0.897432 Ga\n0.237004 0.188295 0.602568 Ga\n0.981220 0.192693 0.136114 H\n0.018780 0.692693 0.363886 H\n0.018780 0.807307 0.863886 H\n0.981220 0.307307 0.636114 H\n0.129804 0.070230 0.190717 H\n0.870196 0.570230 0.309283 H\n0.870196 0.929770 0.809283 H\n0.129804 0.429770 0.690717 H\n0.082387 0.265725 0.233159 H\n0.917613 0.765725 0.266841 H\n0.917613 0.734275 0.766841 H\n0.082387 0.234275 0.733159 H\n0.388313 0.223291 0.977133 H\n0.611687 0.723291 0.522867 H\n0.611687 0.776709 0.022867 H\n0.388313 0.276709 0.477133 H\n0.288738 0.048405 0.011932 H\n0.711262 0.548405 0.488068 H\n0.711262 0.951595 0.988068 H\n0.288738 0.451595 0.511932 H\n0.186263 0.203534 0.948487 H\n0.813737 0.703534 0.551513 H\n0.813737 0.796466 0.051513 H\n0.186263 0.296466 0.448487 H\n0.197956 0.617741 0.150947 H\n0.802044 0.117741 0.349053 H\n0.802044 0.382259 0.849053 H\n0.197956 0.882259 0.650947 H\n0.319706 0.615157 0.069111 H\n0.680294 0.115157 0.430889 H\n0.680294 0.384843 0.930889 H\n0.319706 0.884843 0.569111 H\n0.118574 0.590689 0.043092 H\n0.881426 0.090689 0.456908 H\n0.881426 0.409311 0.956908 H\n0.118574 0.909311 0.543092 H\n0.474338 0.168147 0.202596 H\n0.525662 0.668147 0.297404 H\n0.525662 0.831853 0.797404 H\n0.474338 0.331853 0.702596 H\n0.348971 0.364151 0.285572 H\n0.651029 0.864151 0.214428 H\n0.651029 0.635849 0.714428 H\n0.348971 0.135849 0.785572 H\n0.534355 0.330189 0.314528 H\n0.465645 0.830189 0.185472 H\n0.465645 0.669811 0.685472 H\n0.534355 0.169811 0.814528 H\n0.702285 0.338899 0.200118 H\n0.297715 0.838899 0.299882 H\n0.297715 0.661101 0.799882 H\n0.702285 0.161101 0.700118 H\n0.612952 0.269561 0.097747 H\n0.387048 0.769561 0.402253 H\n0.387048 0.730439 0.902253 H\n0.612952 0.230439 0.597747 H\n0.582991 0.477739 0.131615 H\n0.417009 0.977739 0.368385 H\n0.417009 0.522261 0.868385 H\n0.582991 0.022261 0.631615 H\n0.598252 0.348424 0.152582 C\n0.401748 0.848424 0.347418 C\n0.401748 0.651576 0.847418 C\n0.598252 0.151576 0.652582 C\n0.096397 0.199040 0.174054 C\n0.903603 0.699040 0.325946 C\n0.903603 0.800960 0.825946 C\n0.096397 0.300960 0.674054 C\n0.281706 0.183102 0.000482 C\n0.718294 0.683102 0.499518 C\n0.718294 0.816898 0.999518 C\n0.281706 0.316898 0.500482 C\n0.217677 0.558388 0.090795 C\n0.782323 0.058388 0.409205 C\n0.782323 0.441612 0.909205 C\n0.217677 0.941612 0.590795 C\n0.460994 0.292922 0.189117 N\n0.539006 0.792922 0.310883 N\n0.539006 0.707078 0.810883 N\n0.460994 0.207078 0.689117 N\n0.456062 0.383358 0.268204 N\n0.543938 0.883358 0.231796 N\n0.543938 0.616642 0.731796 N\n0.456062 0.116642 0.768204 N\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ga",
"H",
"C",
"N"
],
"chemical_system": "C-Ga-H-N",
"density": 0.9674637921315218,
"density_atomic": 0.0796630350013157,
"volume": 1104.652866898011,
"volume_molar": 7.5595171084061,
"formula_full": "Ga4 H60 C16 N8",
"formula_reduced": "GaH15(C2N)2",
"formula_anonymous": "AB2C4D15",
"energy": -443.46779878,
"energy_per_atom": -5.039406804318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.57979878,
"band_gap": 4.0135000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.08212,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.170000Z",
"spacegroup": 14
},
{
"id": "mp-1202771",
"created_at": "2022-09-04T14:42:54.105595Z",
"structure_string": "Yb6 Ge26 Ru8\n1.0\n9.023238 0.000000 0.000000\n0.000000 9.023238 0.000000\n0.000000 0.000000 9.023238\nYb Ge Ru\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Yb\n0.500000 0.250000 0.000000 Yb\n0.750000 0.000000 0.500000 Yb\n0.000000 0.500000 0.250000 Yb\n0.500000 0.750000 0.000000 Yb\n0.250000 0.000000 0.500000 Yb\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.810836 0.351514 0.500000 Ge\n0.648486 0.500000 0.810836 Ge\n0.500000 0.189164 0.648486 Ge\n0.189164 0.648486 0.500000 Ge\n0.351514 0.500000 0.189164 Ge\n0.500000 0.810836 0.351514 Ge\n0.810836 0.648486 0.500000 Ge\n0.648486 0.500000 0.189164 Ge\n0.189164 0.351514 0.500000 Ge\n0.351514 0.500000 0.810836 Ge\n0.500000 0.810836 0.648486 Ge\n0.500000 0.189164 0.351514 Ge\n0.310836 0.000000 0.851514 Ge\n0.148486 0.310836 0.000000 Ge\n0.000000 0.148486 0.689164 Ge\n0.689164 0.000000 0.148486 Ge\n0.851514 0.689164 0.000000 Ge\n0.000000 0.851514 0.310836 Ge\n0.310836 0.000000 0.148486 Ge\n0.148486 0.689164 0.000000 Ge\n0.689164 0.000000 0.851514 Ge\n0.851514 0.310836 0.000000 Ge\n0.000000 0.148486 0.310836 Ge\n0.000000 0.851514 0.689164 Ge\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Yb",
"Ge",
"Ru"
],
"chemical_system": "Ge-Ru-Yb",
"density": 8.443132885065207,
"density_atomic": 0.05444684932090332,
"volume": 734.6614266740157,
"volume_molar": 11.060586305933352,
"formula_full": "Yb6 Ge26 Ru8",
"formula_reduced": "Yb3Ge13Ru4",
"formula_anonymous": "A3B4C13",
"energy": -218.17989016,
"energy_per_atom": -5.4544972540000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.17989016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.031989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.808000Z",
"spacegroup": 223
},
{
"id": "mp-849800",
"created_at": "2022-09-04T14:42:54.107551Z",
"structure_string": "H56 S8 I8 O80\n1.0\n-9.392435 9.392435 4.608295\n9.392435 -9.392435 4.608295\n9.392435 9.392435 -4.608295\nH S I O\n56 8 8 80\ndirect\n0.585557 0.734562 0.261743 H\n0.045324 0.170101 0.273568 H\n0.046251 0.170972 0.441647 H\n0.565496 0.697673 0.449682 H\n0.420101 0.646533 0.624778 H\n0.365814 0.315496 0.367824 H\n0.984562 0.222820 0.649005 H\n0.854604 0.796251 0.375280 H\n0.420972 0.479325 0.624720 H\n0.573815 0.335557 0.350995 H\n0.947673 0.997991 0.632176 H\n0.021756 0.795324 0.375222 H\n0.247991 0.115814 0.550318 H\n0.729325 0.604604 0.558353 H\n0.231218 0.855278 0.302921 H\n0.697643 0.821703 0.802921 H\n0.632668 0.168805 0.316080 H\n0.397275 0.433413 0.816080 H\n0.125510 0.199823 0.875702 H\n0.925879 0.500192 0.375702 H\n0.896533 0.771756 0.726432 H\n0.683413 0.367332 0.536137 H\n0.418805 0.602725 0.036137 H\n0.472820 0.323815 0.738257 H\n0.071703 0.768782 0.624060 H\n0.105278 0.302357 0.124060 H\n0.750192 0.874490 0.074313 H\n0.449823 0.074121 0.574313 H\n0.800177 0.675879 0.925687 H\n0.499808 0.875510 0.425687 H\n0.178297 0.981218 0.875940 H\n0.144722 0.447643 0.375940 H\n0.777180 0.426185 0.761743 H\n0.831195 0.147275 0.463863 H\n0.566587 0.382668 0.963863 H\n0.353467 0.978244 0.773568 H\n0.124490 0.550177 0.624298 H\n0.324121 0.249808 0.124298 H\n0.617332 0.581195 0.183920 H\n0.852725 0.316587 0.683920 H\n0.018782 0.894722 0.197079 H\n0.552357 0.928297 0.697079 H\n0.520675 0.145396 0.941647 H\n0.002009 0.634186 0.949682 H\n0.228244 0.954676 0.124778 H\n0.302327 0.752009 0.867824 H\n0.676185 0.414443 0.149005 H\n0.829028 0.270675 0.875280 H\n0.395396 0.953749 0.124720 H\n0.265438 0.527180 0.850995 H\n0.884186 0.434504 0.132176 H\n0.829899 0.103467 0.875222 H\n0.684504 0.052327 0.050318 H\n0.203749 0.579028 0.058353 H\n0.204676 0.579899 0.226432 H\n0.664443 0.015438 0.238257 H\n0.361907 0.431596 0.280450 S\n0.681596 0.901146 0.569688 S\n0.331457 0.111907 0.430312 S\n0.151146 0.081457 0.719550 S\n0.098854 0.668543 0.780450 S\n0.918543 0.638093 0.069688 S\n0.568404 0.848854 0.930312 S\n0.888093 0.318404 0.219550 S\n0.123915 0.358922 0.962221 I\n0.853299 0.588306 0.462221 I\n0.411694 0.873915 0.264992 I\n0.641078 0.603299 0.764992 I\n0.608922 0.146701 0.735008 I\n0.838306 0.876085 0.235008 I\n0.126085 0.391078 0.537779 I\n0.396701 0.161694 0.037779 I\n0.457040 0.596637 0.321959 O\n0.967482 0.088912 0.309083 O\n0.823906 0.839785 0.363367 O\n0.364530 0.386339 0.377408 O\n0.089785 0.226418 0.515879 O\n0.636339 0.758931 0.521809 O\n0.338912 0.529829 0.621431 O\n0.846637 0.024679 0.639598 O\n0.385081 0.207040 0.360402 O\n0.908398 0.717482 0.378569 O\n0.237122 0.114530 0.478191 O\n0.710539 0.573906 0.484121 O\n0.203205 0.417740 0.850324 O\n0.682584 0.397119 0.350324 O\n0.008931 0.987122 0.622592 O\n0.476418 0.460539 0.636633 O\n0.686242 0.912925 0.877424 O\n0.214499 0.941182 0.377424 O\n0.217378 0.787535 0.250022 O\n0.712487 0.782644 0.750022 O\n0.204851 0.216318 0.780812 O\n0.814494 0.325961 0.280812 O\n0.499271 0.553200 0.831885 O\n0.528685 0.082614 0.331885 O\n0.466318 0.185506 0.511467 O\n0.575961 0.795149 0.011467 O\n0.779829 0.658398 0.690917 O\n0.274679 0.135081 0.678041 O\n0.990674 0.602597 0.428081 O\n0.075484 0.187408 0.928081 O\n0.037535 0.287513 0.070157 O\n0.032644 0.782622 0.570157 O\n0.332614 0.500729 0.053928 O\n0.803200 0.471315 0.553928 O\n0.087075 0.964499 0.773317 O\n0.058818 0.436242 0.273317 O\n0.582260 0.432584 0.785465 O\n0.602881 0.953205 0.285465 O\n0.397403 0.825484 0.388076 O\n0.812592 0.740674 0.888076 O\n0.437408 0.009326 0.611924 O\n0.852597 0.924516 0.111924 O\n0.667740 0.317416 0.714535 O\n0.647119 0.796795 0.214535 O\n0.162925 0.785501 0.726683 O\n0.191182 0.313758 0.226683 O\n0.917386 0.249271 0.446072 O\n0.446800 0.278685 0.946072 O\n0.212465 0.462487 0.429843 O\n0.217356 0.967378 0.929843 O\n0.174516 0.562592 0.571919 O\n0.259326 0.147403 0.071919 O\n0.975321 0.614919 0.821959 O\n0.470171 0.091602 0.809083 O\n0.674039 0.954851 0.488533 O\n0.783682 0.564494 0.988533 O\n0.750729 0.196800 0.668115 O\n0.721315 0.667386 0.168115 O\n0.045149 0.533682 0.719188 O\n0.435506 0.424039 0.219188 O\n0.032622 0.962465 0.249978 O\n0.537513 0.967356 0.749978 O\n0.563758 0.837075 0.622576 O\n0.035501 0.808818 0.122576 O\n0.773582 0.289461 0.863367 O\n0.241069 0.762878 0.877408 O\n0.046795 0.332260 0.649676 O\n0.567416 0.352881 0.149676 O\n0.539461 0.176094 0.015879 O\n0.012878 0.635470 0.021809 O\n0.341602 0.032518 0.121431 O\n0.864919 0.542960 0.139598 O\n0.403363 0.725321 0.860402 O\n0.911088 0.220171 0.878569 O\n0.613661 0.991069 0.978191 O\n0.160215 0.523582 0.984121 O\n0.885470 0.363661 0.122592 O\n0.426094 0.910215 0.136633 O\n0.282518 0.661088 0.190917 O\n0.792960 0.153363 0.178041 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"H",
"S",
"I",
"O"
],
"chemical_system": "H-I-O-S",
"density": 2.6633325789832782,
"density_atomic": 0.09347316055629357,
"volume": 1626.1352359906462,
"volume_molar": 6.442641635481244,
"formula_full": "H56 S8 I8 O80",
"formula_reduced": "H7SIO10",
"formula_anonymous": "ABC7D10",
"energy": -814.5640470700001,
"energy_per_atom": -5.3589739938815795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -759.60404707,
"band_gap": 2.5417,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.416000Z",
"spacegroup": 88
},
{
"id": "mp-541236",
"created_at": "2022-09-04T14:42:54.108869Z",
"structure_string": "Na20 Hf4 As12\n1.0\n7.565783 0.000000 0.000000\n0.000000 8.512119 0.000000\n0.000000 8.405040 13.930372\nNa Hf As\n20 4 12\ndirect\n0.491463 0.917010 0.262507 Na\n0.991463 0.082990 0.237493 Na\n0.508537 0.082990 0.737493 Na\n0.008537 0.917010 0.762507 Na\n0.011412 0.260760 0.407206 Na\n0.511412 0.739240 0.092794 Na\n0.988588 0.739240 0.592794 Na\n0.488588 0.260760 0.907206 Na\n0.471982 0.595323 0.584808 Na\n0.971982 0.404677 0.915192 Na\n0.528018 0.404677 0.415192 Na\n0.028018 0.595323 0.084808 Na\n0.844558 0.679647 0.242773 Na\n0.344558 0.320353 0.257227 Na\n0.155442 0.320353 0.757227 Na\n0.655442 0.679647 0.742773 Na\n0.664311 0.002079 0.419237 Na\n0.164311 0.997921 0.080763 Na\n0.335689 0.997921 0.580763 Na\n0.835689 0.002079 0.919237 Na\n0.142100 0.660672 0.413941 Hf\n0.642100 0.339328 0.086059 Hf\n0.857900 0.339328 0.586059 Hf\n0.357900 0.660672 0.913941 Hf\n0.793352 0.657837 0.429989 As\n0.293352 0.342163 0.070011 As\n0.206648 0.342163 0.570011 As\n0.706648 0.657837 0.929989 As\n0.257440 0.943792 0.417329 As\n0.757440 0.056208 0.082671 As\n0.742560 0.056208 0.582671 As\n0.242560 0.943792 0.917329 As\n0.237231 0.646434 0.265236 As\n0.737231 0.353566 0.234764 As\n0.762769 0.353566 0.734764 As\n0.262769 0.646434 0.765236 As\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Hf",
"As"
],
"chemical_system": "As-Hf-Na",
"density": 3.8366772957021618,
"density_atomic": 0.04012806510436635,
"volume": 897.1277310872091,
"volume_molar": 15.007304100851668,
"formula_full": "Na20 Hf4 As12",
"formula_reduced": "Na5HfAs3",
"formula_anonymous": "AB3C5",
"energy": -143.1414213,
"energy_per_atom": -3.9761505916666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.1414213,
"band_gap": 0.8393999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001421,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.946000Z",
"spacegroup": 14
},
{
"id": "mp-1094252",
"created_at": "2022-09-04T14:42:54.113539Z",
"structure_string": "Mg2 Sn4\n1.0\n1.692246 6.521877 0.000000\n-1.692246 6.521877 0.000000\n0.000000 2.149874 6.978297\nMg Sn\n2 4\ndirect\n0.529126 0.529126 0.199246 Mg\n0.470874 0.470874 0.800754 Mg\n0.817667 0.817667 0.135283 Sn\n0.132993 0.132993 0.466240 Sn\n0.867007 0.867007 0.533760 Sn\n0.182333 0.182333 0.864717 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn",
"density": 5.642983189291873,
"density_atomic": 0.03895253309845044,
"volume": 154.03362818113322,
"volume_molar": 15.460203178004782,
"formula_full": "Mg2 Sn4",
"formula_reduced": "MgSn2",
"formula_anonymous": "AB2",
"energy": -19.39569409,
"energy_per_atom": -3.2326156816666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.39569409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.265000Z",
"spacegroup": 12
},
{
"id": "mp-11474",
"created_at": "2022-09-04T14:42:57.410000Z",
"structure_string": "Tl1 Hg3\n1.0\n4.882347 0.000000 0.000000\n0.000000 4.882347 0.000000\n0.000000 0.000000 4.882347\nTl Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tl",
"Hg"
],
"chemical_system": "Hg-Tl",
"density": 11.502197118273612,
"density_atomic": 0.03436956723712353,
"volume": 116.38202984643601,
"volume_molar": 17.52172414174397,
"formula_full": "Tl1 Hg3",
"formula_reduced": "TlHg3",
"formula_anonymous": "AB3",
"energy": -3.42042044,
"energy_per_atom": -0.85510511,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.42042044,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003805,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.887000Z",
"spacegroup": 221
},
{
"id": "mp-1518887",
"created_at": "2022-09-04T14:42:54.117102Z",
"structure_string": "Sr2 Ca2 La2 Bi2 O12\n1.0\n5.977058 0.000000 -0.000000\n0.000000 5.977058 0.000000\n-0.000000 0.000000 8.636553\nSr Ca La Bi O\n2 2 2 2 12\ndirect\n0.500000 0.000000 0.250000 Sr\n0.000000 0.500000 0.750000 Sr\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.000000 0.500000 0.250000 La\n0.500000 0.000000 0.750000 La\n0.000000 -0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.243642 O\n0.500000 0.500000 0.256358 O\n0.000000 0.000000 0.756358 O\n0.500000 0.500000 0.743642 O\n0.320007 0.157018 0.986623 O\n0.679993 0.842982 0.986623 O\n0.842982 0.320007 0.013377 O\n0.157018 0.679993 0.013377 O\n0.820007 0.342982 0.486623 O\n0.179993 0.657018 0.486623 O\n0.342982 0.179993 0.513377 O\n0.657018 0.820007 0.513377 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"La",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-La-O-Sr",
"density": 6.152348662435964,
"density_atomic": 0.06482083376074352,
"volume": 308.54277613615494,
"volume_molar": 9.290440141865469,
"formula_full": "Sr2 Ca2 La2 Bi2 O12",
"formula_reduced": "SrCaLaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -139.31621875,
"energy_per_atom": -6.9658109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.07221875,
"band_gap": 2.0322,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.472000Z",
"spacegroup": 118
},
{
"id": "mp-556399",
"created_at": "2022-09-04T14:42:54.122181Z",
"structure_string": "La4 Ti4 I20 O64\n1.0\n18.242493 0.000000 0.000000\n0.000000 7.524046 0.000000\n0.000000 7.216284 10.645719\nLa Ti I O\n4 4 20 64\ndirect\n0.233220 0.982996 0.258799 La\n0.266780 0.982996 0.758799 La\n0.766780 0.017004 0.741201 La\n0.733220 0.017004 0.241201 La\n0.501701 0.498657 0.765735 Ti\n0.001701 0.501343 0.734265 Ti\n0.998299 0.498657 0.265735 Ti\n0.498299 0.501343 0.234265 Ti\n0.622034 0.473315 0.432969 I\n0.368165 0.117678 0.449319 I\n0.505334 0.989999 0.246882 I\n0.877966 0.473315 0.932969 I\n0.679829 0.324113 0.900932 I\n0.663747 0.666602 0.062910 I\n0.994666 0.989999 0.746882 I\n0.377966 0.526685 0.567031 I\n0.336253 0.333398 0.937090 I\n0.179829 0.675887 0.599068 I\n0.320171 0.675887 0.099068 I\n0.122034 0.526685 0.067031 I\n0.494666 0.010001 0.753118 I\n0.820171 0.324113 0.400932 I\n0.836253 0.666602 0.562910 I\n0.005334 0.010001 0.253118 I\n0.163747 0.333398 0.437090 I\n0.131835 0.117678 0.949319 I\n0.631835 0.882322 0.550681 I\n0.868165 0.882322 0.050681 I\n0.200386 0.203999 0.019391 O\n0.417210 0.697335 0.139089 O\n0.587215 0.351078 0.350371 O\n0.096875 0.998795 0.198298 O\n0.912785 0.351078 0.850371 O\n0.168927 0.596828 0.414614 O\n0.700386 0.796001 0.480609 O\n0.305196 0.737252 0.479826 O\n0.194804 0.737252 0.979826 O\n0.176070 0.944112 0.451506 O\n0.226274 0.729336 0.704375 O\n0.299614 0.203999 0.519391 O\n0.403125 0.998795 0.698298 O\n0.694804 0.262748 0.520174 O\n0.726274 0.270664 0.795625 O\n0.323930 0.944112 0.951506 O\n0.582790 0.302665 0.860911 O\n0.182982 0.212457 0.805443 O\n0.948188 0.103381 0.114813 O\n0.069735 0.349850 0.890645 O\n0.087215 0.648922 0.149629 O\n0.512628 0.702096 0.792515 O\n0.936054 0.682657 0.587528 O\n0.823930 0.055888 0.548494 O\n0.185767 0.340409 0.191027 O\n0.987372 0.702096 0.292515 O\n0.668927 0.403172 0.085386 O\n0.524129 0.691285 0.302668 O\n0.331073 0.596828 0.914614 O\n0.024129 0.308715 0.197332 O\n0.317018 0.212457 0.305443 O\n0.563946 0.682657 0.087528 O\n0.831073 0.403172 0.585386 O\n0.341506 0.164049 0.107773 O\n0.487372 0.297904 0.207485 O\n0.012628 0.297904 0.707485 O\n0.930265 0.650150 0.109355 O\n0.676070 0.055888 0.048494 O\n0.975871 0.691285 0.802668 O\n0.158494 0.164049 0.607773 O\n0.917210 0.302665 0.360911 O\n0.082790 0.697335 0.639089 O\n0.551812 0.103381 0.614813 O\n0.841506 0.835951 0.392227 O\n0.814233 0.659591 0.808973 O\n0.430265 0.349850 0.390645 O\n0.475871 0.308715 0.697332 O\n0.685767 0.659591 0.308973 O\n0.412785 0.648922 0.649629 O\n0.436054 0.317343 0.912472 O\n0.569735 0.650150 0.609355 O\n0.063946 0.317343 0.412472 O\n0.051812 0.896619 0.885187 O\n0.903125 0.001205 0.801702 O\n0.773726 0.270664 0.295625 O\n0.314233 0.340409 0.691027 O\n0.596875 0.001205 0.301702 O\n0.273726 0.729336 0.204375 O\n0.805196 0.262748 0.020174 O\n0.448188 0.896619 0.385187 O\n0.799614 0.796001 0.980609 O\n0.658494 0.835951 0.892227 O\n0.817018 0.787543 0.194557 O\n0.682982 0.787543 0.694557 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"La",
"Ti",
"I",
"O"
],
"chemical_system": "I-La-O-Ti",
"density": 4.8969893718075115,
"density_atomic": 0.0629618091364069,
"volume": 1461.203247840001,
"volume_molar": 9.564751779849622,
"formula_full": "La4 Ti4 I20 O64",
"formula_reduced": "LaTiI5O16",
"formula_anonymous": "ABC5D16",
"energy": -540.53299199,
"energy_per_atom": -5.875358608586957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.56499199000007,
"band_gap": 2.6177,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.156000Z",
"spacegroup": 14
},
{
"id": "mp-1009551",
"created_at": "2022-09-04T14:42:57.486280Z",
"structure_string": "Pb1 S1\n1.0\n2.044849 -3.541782 0.000000\n2.044849 3.541782 0.000000\n0.000000 0.000000 3.788167\nPb S\n1 1\ndirect\n0.000000 0.000000 0.000000 Pb\n0.666667 0.333333 0.500000 S\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pb",
"S"
],
"chemical_system": "Pb-S",
"density": 7.240792291249548,
"density_atomic": 0.0364491842993306,
"volume": 54.870912434568,
"volume_molar": 16.52201791553014,
"formula_full": "Pb1 S1",
"formula_reduced": "PbS",
"formula_anonymous": "AB",
"energy": -9.17051779,
"energy_per_atom": -4.585258895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.66751779,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001966,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.825000Z",
"spacegroup": 187
},
{
"id": "mp-1075413",
"created_at": "2022-09-04T14:42:57.486846Z",
"structure_string": "Mg10 Si12\n1.0\n1.927645 13.687316 0.000000\n-1.927645 13.687316 0.000000\n0.000000 0.345101 7.827538\nMg Si\n10 12\ndirect\n0.152918 0.152918 0.092558 Mg\n0.941888 0.941888 0.559490 Mg\n0.466899 0.466899 0.879647 Mg\n0.345190 0.345190 0.093769 Mg\n0.741272 0.741272 0.176110 Mg\n0.595184 0.595184 0.807297 Mg\n0.476091 0.476091 0.264252 Mg\n0.350308 0.350308 0.666751 Mg\n0.740478 0.740478 0.616299 Mg\n0.628885 0.628885 0.447260 Mg\n0.166319 0.166319 0.701041 Si\n0.201140 0.201140 0.403865 Si\n0.914487 0.914487 0.172851 Si\n0.891565 0.891565 0.879851 Si\n0.031733 0.031733 0.074969 Si\n0.236530 0.236530 0.893503 Si\n0.849676 0.849676 0.394181 Si\n0.521233 0.521233 0.566548 Si\n0.050275 0.050275 0.388422 Si\n0.290325 0.290325 0.389621 Si\n0.799023 0.799023 0.882814 Si\n0.584116 0.584116 0.145273 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3320264098281775,
"density_atomic": 0.05326257397638779,
"volume": 413.04800646234213,
"volume_molar": 11.306514707061883,
"formula_full": "Mg10 Si12",
"formula_reduced": "Mg5Si6",
"formula_anonymous": "A5B6",
"energy": -77.78370789,
"energy_per_atom": -3.535623085909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.63570789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.368000Z",
"spacegroup": 8
},
{
"id": "mp-558371",
"created_at": "2022-09-04T14:43:00.139892Z",
"structure_string": "La20 Ti20 O68\n1.0\n5.565879 0.000000 0.000000\n0.000000 7.889577 0.000000\n0.000000 3.940896 31.681523\nLa Ti O\n20 20 68\ndirect\n0.047430 0.356735 0.293909 La\n0.452570 0.356735 0.793909 La\n0.908756 0.143109 0.717243 La\n0.502010 0.702363 0.594093 La\n0.499099 0.252099 0.996244 La\n0.091244 0.856891 0.282757 La\n0.408756 0.856891 0.782757 La\n0.498756 0.206933 0.587149 La\n0.000901 0.252099 0.496244 La\n0.002010 0.297637 0.905907 La\n0.501244 0.793067 0.412851 La\n0.997990 0.702363 0.094093 La\n0.500901 0.747901 0.003756 La\n0.497990 0.297637 0.405907 La\n0.591244 0.143109 0.217243 La\n0.001244 0.206933 0.087149 La\n0.952570 0.643265 0.706091 La\n0.999099 0.747901 0.503756 La\n0.998756 0.793067 0.912851 La\n0.547430 0.643265 0.206091 La\n0.009336 0.545070 0.406897 Ti\n0.510289 0.952745 0.092503 Ti\n0.990664 0.454930 0.593103 Ti\n0.490664 0.545070 0.906897 Ti\n0.509336 0.454930 0.093103 Ti\n0.458273 0.409414 0.678040 Ti\n0.541727 0.590586 0.321960 Ti\n0.958273 0.590586 0.821960 Ti\n0.463214 0.914431 0.676682 Ti\n0.489711 0.047255 0.907497 Ti\n0.500000 0.500000 0.500000 Ti\n0.989711 0.952745 0.592503 Ti\n0.963214 0.085569 0.823318 Ti\n0.036786 0.914431 0.176682 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.536786 0.085569 0.323318 Ti\n0.000000 0.500000 0.000000 Ti\n0.041727 0.409414 0.178040 Ti\n0.010289 0.047255 0.407497 Ti\n0.200325 0.909668 0.712018 O\n0.942066 0.250259 0.999639 O\n0.283218 0.502897 0.449079 O\n0.808208 0.574382 0.880150 O\n0.452815 0.794258 0.910628 O\n0.294044 0.519206 0.862179 O\n0.691792 0.574382 0.380150 O\n0.216782 0.502897 0.949079 O\n0.047185 0.794258 0.410628 O\n0.804172 0.045045 0.879708 O\n0.542794 0.165694 0.669274 O\n0.071931 0.663343 0.172010 O\n0.314053 0.124029 0.278551 O\n0.571931 0.336657 0.327990 O\n0.057934 0.749741 0.000361 O\n0.799675 0.090332 0.287982 O\n0.957206 0.165694 0.169274 O\n0.287779 0.117030 0.863396 O\n0.438168 0.709839 0.080146 O\n0.695828 0.045045 0.379708 O\n0.195828 0.954955 0.120292 O\n0.308208 0.425618 0.619850 O\n0.283486 0.447820 0.035546 O\n0.281697 0.047825 0.449657 O\n0.042794 0.834306 0.830726 O\n0.212221 0.117030 0.363396 O\n0.700325 0.090332 0.787982 O\n0.299675 0.909668 0.212018 O\n0.557934 0.250259 0.499639 O\n0.428069 0.663343 0.672010 O\n0.938168 0.290161 0.419854 O\n0.217328 0.016839 0.535882 O\n0.787779 0.882970 0.636604 O\n0.825031 0.399388 0.225154 O\n0.218303 0.047825 0.949657 O\n0.783486 0.552180 0.464454 O\n0.952815 0.205742 0.589372 O\n0.782672 0.983161 0.464118 O\n0.705956 0.480794 0.137821 O\n0.205956 0.519206 0.362179 O\n0.815397 0.621651 0.292313 O\n0.718303 0.952175 0.550343 O\n0.717328 0.983161 0.964118 O\n0.716514 0.552180 0.964454 O\n0.547185 0.205742 0.089372 O\n0.174969 0.600612 0.774846 O\n0.684603 0.621651 0.792313 O\n0.282672 0.016839 0.035882 O\n0.184603 0.378349 0.707687 O\n0.928069 0.336657 0.827990 O\n0.685947 0.875971 0.721449 O\n0.191792 0.425618 0.119850 O\n0.814053 0.875971 0.221449 O\n0.457206 0.834306 0.330726 O\n0.716782 0.497103 0.550921 O\n0.304172 0.954955 0.620292 O\n0.315397 0.378349 0.207687 O\n0.185947 0.124029 0.778551 O\n0.794044 0.480794 0.637821 O\n0.781697 0.952175 0.050343 O\n0.325031 0.600612 0.274846 O\n0.061832 0.709839 0.580146 O\n0.712221 0.882970 0.136604 O\n0.674969 0.399388 0.725154 O\n0.216514 0.447820 0.535546 O\n0.442066 0.749741 0.500361 O\n0.561832 0.290161 0.919854 O\n0.783218 0.497103 0.050921 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"La",
"Ti",
"O"
],
"chemical_system": "La-O-Ti",
"density": 5.757177509085094,
"density_atomic": 0.07763011414823502,
"volume": 1391.2126909123638,
"volume_molar": 7.757480233122804,
"formula_full": "La20 Ti20 O68",
"formula_reduced": "La5Ti5O17",
"formula_anonymous": "A5B5C17",
"energy": -999.45501634,
"energy_per_atom": -9.25421311425926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -952.73901634,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9140716,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.029000Z",
"spacegroup": 14
},
{
"id": "mp-1209253",
"created_at": "2022-09-04T14:42:58.114826Z",
"structure_string": "Rb2 Ca2 Hf2 F14\n1.0\n-3.470245 -5.653501 0.000000\n-3.470245 5.653501 0.000000\n0.000000 0.000000 -8.612328\nRb Ca Hf F\n2 2 2 14\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.309306 0.690694 0.750000 Ca\n0.690694 0.309306 0.250000 Ca\n0.693335 0.306665 0.750000 Hf\n0.306665 0.693335 0.250000 Hf\n0.351139 0.066285 0.750000 F\n0.648861 0.933715 0.250000 F\n0.933715 0.648861 0.750000 F\n0.066285 0.351139 0.250000 F\n0.512289 0.487711 0.750000 F\n0.487711 0.512289 0.250000 F\n0.702927 0.297073 0.984167 F\n0.297073 0.702927 0.015833 F\n0.297073 0.702927 0.484167 F\n0.702927 0.297073 0.515833 F\n0.671205 0.979524 0.750000 F\n0.328795 0.020476 0.250000 F\n0.020476 0.328795 0.750000 F\n0.979524 0.671205 0.250000 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Rb",
"Ca",
"Hf",
"F"
],
"chemical_system": "Ca-F-Hf-Rb",
"density": 4.294937335154682,
"density_atomic": 0.05918366121931139,
"volume": 337.9311044291069,
"volume_molar": 10.175343390271706,
"formula_full": "Rb2 Ca2 Hf2 F14",
"formula_reduced": "RbCaHfF7",
"formula_anonymous": "ABCD7",
"energy": -133.27201934,
"energy_per_atom": -6.663600967000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.80401934,
"band_gap": 6.5402000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.096000Z",
"spacegroup": 63
}
]
}