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=-band_gap&page=12144",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12142",
"results": [
{
"id": "mp-1225869",
"created_at": "2022-09-04T14:39:26.150942Z",
"structure_string": "Gd4 Fe34 C3\n1.0\n6.442327 0.000000 0.000000\n0.708743 6.437029 0.000000\n1.465664 1.243635 12.752754\nGd Fe C\n4 34 3\ndirect\n0.349503 0.335775 0.423683 Gd\n0.338241 0.340104 0.926358 Gd\n0.650497 0.664225 0.576317 Gd\n0.661759 0.659896 0.073642 Gd\n0.655386 0.144387 0.577925 Fe\n0.655966 0.148630 0.076821 Fe\n0.655390 0.658931 0.321892 Fe\n0.657515 0.656490 0.825016 Fe\n0.145515 0.658442 0.578339 Fe\n0.148207 0.657767 0.077196 Fe\n0.344614 0.855613 0.422075 Fe\n0.344034 0.851370 0.923179 Fe\n0.344610 0.341069 0.678108 Fe\n0.342485 0.343510 0.174984 Fe\n0.854485 0.341558 0.421661 Fe\n0.851793 0.342233 0.922804 Fe\n0.097389 0.096121 0.298544 Fe\n0.096295 0.095492 0.799074 Fe\n0.902611 0.903879 0.701456 Fe\n0.903705 0.904508 0.200926 Fe\n0.284816 0.714545 0.750871 Fe\n0.285184 0.714342 0.249496 Fe\n0.999147 0.286151 0.607870 Fe\n0.999341 0.283270 0.107290 Fe\n0.716581 0.999314 0.391571 Fe\n0.712843 0.001146 0.893146 Fe\n0.000853 0.713849 0.392130 Fe\n0.000659 0.716730 0.892710 Fe\n0.283419 0.000686 0.608429 Fe\n0.287157 0.998854 0.106854 Fe\n0.715184 0.285455 0.249129 Fe\n0.714816 0.285658 0.750504 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.499541 0.998475 0.750615 Fe\n0.500459 0.001525 0.249385 Fe\n0.998339 0.500725 0.248308 Fe\n0.001661 0.499275 0.751692 Fe\n0.500016 0.499121 0.248975 C\n0.499984 0.500879 0.751025 C\n0.000000 0.500000 0.500000 C\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Gd",
"Fe",
"C"
],
"chemical_system": "C-Fe-Gd",
"density": 8.049976408409073,
"density_atomic": 0.07752676169047584,
"volume": 528.8496398661889,
"volume_molar": 7.7678218832914565,
"formula_full": "Gd4 Fe34 C3",
"formula_reduced": "Gd4Fe34C3",
"formula_anonymous": "A3B4C34",
"energy": -342.35053164,
"energy_per_atom": -8.350012966829269,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.35053164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.012299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.657000Z",
"spacegroup": 2
},
{
"id": "mp-753890",
"created_at": "2022-09-04T14:39:27.213098Z",
"structure_string": "Ni2 H1\n1.0\n1.275092 -2.208524 0.000000\n1.275092 2.208524 0.000000\n0.000000 0.000000 4.187901\nNi H\n2 1\ndirect\n0.333333 0.666667 0.259578 Ni\n0.666667 0.333333 0.740422 Ni\n0.000000 0.000000 0.000000 H\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ni",
"H"
],
"chemical_system": "H-Ni",
"density": 8.335112372080578,
"density_atomic": 0.12718948486841508,
"volume": 23.586855494411935,
"volume_molar": 4.734778795770936,
"formula_full": "Ni2 H1",
"formula_reduced": "Ni2H",
"formula_anonymous": "AB2",
"energy": -15.128588060000002,
"energy_per_atom": -5.042862686666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.94958806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062595,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.648000Z",
"spacegroup": 164
},
{
"id": "mp-1048411",
"created_at": "2022-09-04T14:39:27.058636Z",
"structure_string": "Mg4 Nb4 Bi2 O16\n1.0\n3.023672 10.270384 0.000000\n-3.023672 10.270384 0.000000\n0.000000 0.213864 5.369205\nMg Nb Bi O\n4 4 2 16\ndirect\n0.878087 0.576338 0.763391 Mg\n0.423662 0.121913 0.736609 Mg\n0.121913 0.423662 0.236609 Mg\n0.576338 0.878087 0.263391 Mg\n0.044217 0.705046 0.730551 Nb\n0.294954 0.955783 0.769449 Nb\n0.955783 0.294954 0.269449 Nb\n0.705046 0.044217 0.230551 Nb\n0.698841 0.301159 0.750000 Bi\n0.301159 0.698841 0.250000 Bi\n0.011649 0.834516 0.035086 O\n0.165484 0.988351 0.464914 O\n0.988351 0.165484 0.964914 O\n0.834516 0.011649 0.535086 O\n0.327351 0.547291 0.614764 O\n0.452709 0.672649 0.885236 O\n0.672649 0.452709 0.385236 O\n0.547291 0.327351 0.114764 O\n0.923241 0.703170 0.440569 O\n0.296830 0.076759 0.059431 O\n0.448065 0.157184 0.371657 O\n0.842816 0.551935 0.128343 O\n0.551935 0.842816 0.628343 O\n0.157184 0.448065 0.871657 O\n0.703170 0.923241 0.940569 O\n0.076759 0.296830 0.559431 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-Nb-O",
"density": 5.690582723875729,
"density_atomic": 0.07796721228930491,
"volume": 333.47351067939275,
"volume_molar": 7.723940080933333,
"formula_full": "Mg4 Nb4 Bi2 O16",
"formula_reduced": "Mg2Nb2BiO8",
"formula_anonymous": "AB2C2D8",
"energy": -204.51004754,
"energy_per_atom": -7.865771059230768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.51804754,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9991346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.561000Z",
"spacegroup": 15
},
{
"id": "mp-1245860",
"created_at": "2022-09-04T14:39:27.065316Z",
"structure_string": "Zn4 Ru2 N6\n1.0\n5.691209 0.052054 0.000000\n-2.849375 4.879127 0.000000\n0.000000 0.000000 5.346561\nZn Ru N\n4 2 6\ndirect\n0.335490 0.827871 0.474042 Zn\n0.664510 0.492382 0.474042 Zn\n0.664510 0.172129 0.974042 Zn\n0.335490 0.507618 0.974042 Zn\n0.000000 0.832680 0.962395 Ru\n0.000000 0.167320 0.462395 Ru\n0.319067 0.840020 0.854219 N\n0.680933 0.520952 0.854219 N\n0.680933 0.159980 0.354219 N\n0.319067 0.479048 0.354219 N\n0.000000 0.851510 0.325463 N\n0.000000 0.148490 0.825463 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zn",
"Ru",
"N"
],
"chemical_system": "N-Ru-Zn",
"density": 6.094656136447195,
"density_atomic": 0.08039822951603076,
"volume": 149.2570181238543,
"volume_molar": 7.490389771331014,
"formula_full": "Zn4 Ru2 N6",
"formula_reduced": "Zn2RuN3",
"formula_anonymous": "AB2C3",
"energy": -72.66488891,
"energy_per_atom": -6.0554074091666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.49888891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.540000Z",
"spacegroup": 36
},
{
"id": "mp-1078723",
"created_at": "2022-09-04T14:39:27.074817Z",
"structure_string": "Ce2 Tl2 Se4\n1.0\n-3.857276 3.857276 3.935701\n3.857276 -3.857276 3.935701\n3.857276 3.857276 -3.935701\nCe Tl Se\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Ce\n0.250000 0.750000 0.500000 Ce\n0.750000 0.750000 0.000000 Tl\n0.250000 0.250000 0.000000 Tl\n0.198558 0.698558 0.897115 Se\n0.801442 0.301442 0.102885 Se\n0.698558 0.801442 0.500000 Se\n0.301442 0.198558 0.500000 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Tl",
"Se"
],
"chemical_system": "Ce-Se-Tl",
"density": 7.123638765372582,
"density_atomic": 0.034154384899856734,
"volume": 234.2305394594753,
"volume_molar": 17.63211598644618,
"formula_full": "Ce2 Tl2 Se4",
"formula_reduced": "CeTlSe2",
"formula_anonymous": "ABC2",
"energy": -41.1224434,
"energy_per_atom": -5.140305425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.2344434,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.891000Z",
"spacegroup": 140
},
{
"id": "mp-1186006",
"created_at": "2022-09-04T14:39:27.080352Z",
"structure_string": "Mn1 V2 Ru1\n1.0\n0.000000 2.948999 2.948999\n2.948999 0.000000 2.948999\n2.948999 2.948999 0.000000\nMn V Ru\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"V",
"Ru"
],
"chemical_system": "Mn-Ru-V",
"density": 8.348942843897428,
"density_atomic": 0.07798410994925427,
"volume": 51.29250051841171,
"volume_molar": 7.722266451356207,
"formula_full": "Mn1 V2 Ru1",
"formula_reduced": "MnV2Ru",
"formula_anonymous": "ABC2",
"energy": -37.61900717,
"energy_per_atom": -9.4047517925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.61900717,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.504000Z",
"spacegroup": 225
},
{
"id": "mp-1100448",
"created_at": "2022-09-04T14:39:27.096499Z",
"structure_string": "Mg6 Si8\n1.0\n4.736364 0.000000 0.000000\n-0.716628 7.107417 0.000000\n-0.231522 -2.515355 7.749701\nMg Si\n6 8\ndirect\n0.154824 0.937139 0.569574 Mg\n0.661562 0.613346 0.599681 Mg\n0.647019 0.596799 0.980664 Mg\n0.245292 0.222839 0.949434 Mg\n0.753876 0.290336 0.206656 Mg\n0.159003 0.918651 0.186747 Mg\n0.121108 0.452361 0.725828 Si\n0.729615 0.218929 0.775098 Si\n0.674789 0.791537 0.339066 Si\n0.294565 0.513559 0.255728 Si\n0.217399 0.804272 0.843164 Si\n0.220605 0.292293 0.432644 Si\n0.636621 0.136726 0.471263 Si\n0.737013 0.957661 0.911079 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.358369800810399,
"density_atomic": 0.05366439290642195,
"volume": 260.88061826046743,
"volume_molar": 11.22185574800258,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.79885575,
"energy_per_atom": -3.6284896964285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.36685575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.547000Z",
"spacegroup": 1
},
{
"id": "mp-1174408",
"created_at": "2022-09-04T14:39:27.113249Z",
"structure_string": "Li8 Co6 O14\n1.0\n1.509785 6.189061 0.000000\n-1.509785 6.189061 0.000000\n0.000000 4.572616 13.535194\nLi Co O\n8 6 14\ndirect\n0.712481 0.712481 0.931809 Li\n0.287519 0.287519 0.068191 Li\n0.860374 0.860374 0.214020 Li\n0.139626 0.139626 0.785980 Li\n0.571632 0.571632 0.644332 Li\n0.428368 0.428368 0.355668 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.429514 0.429514 0.864645 Co\n0.570486 0.570486 0.135355 Co\n0.140841 0.140841 0.284082 Co\n0.714049 0.714049 0.427796 Co\n0.285951 0.285951 0.572204 Co\n0.859159 0.859159 0.715918 Co\n0.863274 0.863274 0.955637 O\n0.441237 0.441237 0.112202 O\n0.008373 0.008373 0.246660 O\n0.299210 0.299210 0.820815 O\n0.723637 0.723637 0.677466 O\n0.579319 0.579319 0.389866 O\n0.151555 0.151555 0.533015 O\n0.558763 0.558763 0.887798 O\n0.136726 0.136726 0.044363 O\n0.700790 0.700790 0.179185 O\n0.991627 0.991627 0.753340 O\n0.420681 0.420681 0.610134 O\n0.276363 0.276363 0.322534 O\n0.848445 0.848445 0.466985 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.156233482261033,
"density_atomic": 0.11069389807650389,
"volume": 252.94980560399415,
"volume_molar": 5.440354766292464,
"formula_full": "Li8 Co6 O14",
"formula_reduced": "Li4Co3O7",
"formula_anonymous": "A3B4C7",
"energy": -173.45768951,
"energy_per_atom": -6.1949174825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.01168951,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5397681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.004000Z",
"spacegroup": 12
},
{
"id": "mp-1218723",
"created_at": "2022-09-04T14:39:26.134791Z",
"structure_string": "Sr6 Ca2 Nd2 Mn10 O30\n1.0\n5.503907 0.000000 0.000000\n-2.509176 9.093001 0.000000\n-2.674329 -2.348309 11.567069\nSr Ca Nd Mn O\n6 2 2 10 30\ndirect\n0.948619 0.551315 0.349434 Sr\n0.345204 0.148772 0.550707 Sr\n0.452265 0.050709 0.853007 Sr\n0.850954 0.649676 0.049307 Sr\n0.650942 0.851538 0.448096 Sr\n0.050973 0.448523 0.651890 Sr\n0.152396 0.349633 0.950588 Ca\n0.552565 0.950762 0.153584 Ca\n0.751264 0.749151 0.746141 Nd\n0.244124 0.250211 0.246991 Nd\n0.498002 0.498772 0.498459 Mn\n0.700762 0.300056 0.097942 Mn\n0.098165 0.900297 0.297528 Mn\n0.900996 0.101637 0.702229 Mn\n0.301493 0.700260 0.902785 Mn\n0.599201 0.399680 0.801553 Mn\n0.796760 0.198294 0.398232 Mn\n0.199840 0.800152 0.600244 Mn\n0.002371 0.000184 0.001384 Mn\n0.401646 0.601654 0.198408 Mn\n0.148891 0.349879 0.442450 O\n0.352214 0.151054 0.057935 O\n0.747574 0.750280 0.244832 O\n0.551218 0.941731 0.657191 O\n0.950762 0.556274 0.849713 O\n0.247001 0.251337 0.754308 O\n0.444701 0.056190 0.338133 O\n0.847809 0.649227 0.554387 O\n0.658343 0.849508 0.948630 O\n0.050963 0.444875 0.151504 O\n0.429001 0.570895 0.355809 O\n0.610161 0.372537 0.957975 O\n0.013857 0.981546 0.159098 O\n0.822196 0.165967 0.554986 O\n0.212003 0.769163 0.758467 O\n0.569107 0.429464 0.642918 O\n0.782484 0.222422 0.238929 O\n0.173167 0.831667 0.443285 O\n0.967387 0.016287 0.841558 O\n0.362854 0.614717 0.038246 O\n0.366605 0.645024 0.576400 O\n0.549802 0.435670 0.174920 O\n0.960646 0.044981 0.370266 O\n0.766307 0.245248 0.777966 O\n0.179272 0.849126 0.982204 O\n0.628714 0.352554 0.420693 O\n0.863255 0.167858 0.026290 O\n0.251903 0.763565 0.225012 O\n0.034926 0.951508 0.631486 O\n0.458337 0.568169 0.825897 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-Nd-O-Sr",
"density": 5.518103711176358,
"density_atomic": 0.08637108042396208,
"volume": 578.8974707109072,
"volume_molar": 6.972404108458121,
"formula_full": "Sr6 Ca2 Nd2 Mn10 O30",
"formula_reduced": "Sr3CaNdMn5O15",
"formula_anonymous": "ABC3D5E15",
"energy": -392.69781246,
"energy_per_atom": -7.8539562492,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.40781246,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9978554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.940000Z",
"spacegroup": 1
},
{
"id": "mp-989455",
"created_at": "2022-09-04T14:39:27.128084Z",
"structure_string": "La2 W2 N6\n1.0\n4.872821 -2.848648 0.000000\n4.872821 2.848648 0.000000\n3.207503 0.000000 4.644470\nLa W N\n2 2 6\ndirect\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.301202 0.750000 0.198798 N\n0.198798 0.301202 0.750000 N\n0.698798 0.250000 0.801202 N\n0.250000 0.801202 0.698798 N\n0.750000 0.198798 0.301202 N\n0.801202 0.698798 0.250000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"W",
"N"
],
"chemical_system": "La-N-W",
"density": 9.39523242077489,
"density_atomic": 0.07755585612202183,
"volume": 128.93932837601054,
"volume_molar": 7.764907849801976,
"formula_full": "La2 W2 N6",
"formula_reduced": "LaWN3",
"formula_anonymous": "ABC3",
"energy": -97.69006789,
"energy_per_atom": -9.769006788999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.52406789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.119000Z",
"spacegroup": 167
},
{
"id": "mp-867257",
"created_at": "2022-09-04T14:39:26.118485Z",
"structure_string": "Ca1 Pr1 Cd2\n1.0\n0.000000 3.866571 3.866571\n3.866571 0.000000 3.866571\n3.866571 3.866571 0.000000\nCa Pr Cd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pr\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Pr",
"Cd"
],
"chemical_system": "Ca-Cd-Pr",
"density": 5.828561235817696,
"density_atomic": 0.03459808232053158,
"volume": 115.61334420047538,
"volume_molar": 17.40599581273981,
"formula_full": "Ca1 Pr1 Cd2",
"formula_reduced": "CaPrCd2",
"formula_anonymous": "ABC2",
"energy": -10.12153185,
"energy_per_atom": -2.5303829625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.12153185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066185,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.535000Z",
"spacegroup": 225
},
{
"id": "mp-1215837",
"created_at": "2022-09-04T14:39:27.084401Z",
"structure_string": "Yb14 Mg6 Si16\n1.0\n7.103898 0.000000 0.000000\n0.000000 7.746191 0.000000\n0.000000 0.138748 15.077478\nYb Mg Si\n14 6 16\ndirect\n0.513738 0.568913 0.342162 Yb\n0.013738 0.431087 0.657838 Yb\n0.485199 0.929799 0.848474 Yb\n0.985199 0.070201 0.151526 Yb\n0.486228 0.920999 0.151061 Yb\n0.986228 0.079001 0.848939 Yb\n0.517089 0.567456 0.652740 Yb\n0.017089 0.432544 0.347260 Yb\n0.175547 0.935172 0.376222 Yb\n0.675547 0.064828 0.623778 Yb\n0.174748 0.930348 0.626207 Yb\n0.674748 0.069652 0.373793 Yb\n0.829900 0.562277 0.122662 Yb\n0.329900 0.437723 0.877338 Yb\n0.651734 0.230436 0.000320 Mg\n0.151734 0.769564 0.999680 Mg\n0.347574 0.279277 0.503458 Mg\n0.847574 0.720723 0.496542 Mg\n0.821496 0.561911 0.877996 Mg\n0.321496 0.438089 0.122004 Mg\n0.533732 0.658839 0.996357 Si\n0.033732 0.341161 0.003643 Si\n0.476707 0.831608 0.498641 Si\n0.976707 0.168392 0.501359 Si\n0.659021 0.280819 0.785893 Si\n0.159021 0.719181 0.214107 Si\n0.339273 0.226725 0.272325 Si\n0.839273 0.773275 0.727675 Si\n0.357102 0.221890 0.720576 Si\n0.857102 0.778110 0.279424 Si\n0.631644 0.273265 0.205800 Si\n0.131644 0.726735 0.794200 Si\n0.769927 0.873432 0.001345 Si\n0.269927 0.126568 0.998655 Si\n0.229344 0.622507 0.501024 Si\n0.729344 0.377493 0.498976 Si\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Yb",
"Mg",
"Si"
],
"chemical_system": "Mg-Si-Yb",
"density": 6.039762836876233,
"density_atomic": 0.04338992295065353,
"volume": 829.6857323517735,
"volume_molar": 13.879122963294625,
"formula_full": "Yb14 Mg6 Si16",
"formula_reduced": "Yb7Mg3Si8",
"formula_anonymous": "A3B7C8",
"energy": -130.94718912,
"energy_per_atom": -3.6374219199999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.08318912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.072000Z",
"spacegroup": 4
}
]
}