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=-formation_energy&page=10176",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=10174",
"results": [
{
"id": "mp-1196988",
"created_at": "2022-09-04T14:42:19.870186Z",
"structure_string": "K20 Li8 Pr4 F40\n1.0\n7.013756 0.000000 0.000000\n0.000000 7.859066 0.000000\n0.000000 0.000000 21.005901\nK Li Pr F\n20 8 4 40\ndirect\n0.747969 0.478298 0.456678 K\n0.752031 0.021702 0.956678 K\n0.252031 0.978298 0.543322 K\n0.247969 0.521702 0.043322 K\n0.252031 0.521702 0.543322 K\n0.247969 0.978298 0.043322 K\n0.747969 0.021702 0.456678 K\n0.752031 0.478298 0.956678 K\n0.573150 0.527435 0.282972 K\n0.926850 0.972565 0.782972 K\n0.426850 0.027435 0.717028 K\n0.073150 0.472565 0.217028 K\n0.426850 0.472565 0.717028 K\n0.073150 0.027435 0.217028 K\n0.573150 0.972565 0.282972 K\n0.926850 0.527435 0.782972 K\n0.061152 0.750000 0.359506 K\n0.438848 0.750000 0.859506 K\n0.938848 0.250000 0.640494 K\n0.561152 0.250000 0.140494 K\n0.030920 0.750000 0.922705 Li\n0.469080 0.750000 0.422705 Li\n0.969080 0.250000 0.077295 Li\n0.530920 0.250000 0.577295 Li\n0.159574 0.750000 0.673569 Li\n0.340426 0.750000 0.173569 Li\n0.840426 0.250000 0.326431 Li\n0.659574 0.250000 0.826431 Li\n0.760629 0.750000 0.107252 Pr\n0.739371 0.750000 0.607252 Pr\n0.239371 0.250000 0.892748 Pr\n0.260629 0.250000 0.392748 Pr\n0.953251 0.750000 0.008710 F\n0.546749 0.750000 0.508710 F\n0.046749 0.250000 0.991290 F\n0.453251 0.250000 0.491290 F\n0.542682 0.750000 0.019534 F\n0.957318 0.750000 0.519534 F\n0.457318 0.250000 0.980466 F\n0.042682 0.250000 0.480466 F\n0.841439 0.458084 0.089983 F\n0.658561 0.041916 0.589983 F\n0.158561 0.958084 0.910017 F\n0.341439 0.541916 0.410017 F\n0.158561 0.541916 0.910017 F\n0.341439 0.958084 0.410017 F\n0.841439 0.041916 0.089983 F\n0.658561 0.458084 0.589983 F\n0.496255 0.574008 0.147607 F\n0.003745 0.925992 0.647607 F\n0.503745 0.074008 0.852393 F\n0.996255 0.425992 0.352393 F\n0.503745 0.425992 0.852393 F\n0.996255 0.074008 0.352393 F\n0.496255 0.925992 0.147607 F\n0.003745 0.574008 0.647607 F\n0.807455 0.750000 0.218981 F\n0.692545 0.750000 0.718981 F\n0.192545 0.250000 0.781019 F\n0.307455 0.250000 0.281019 F\n0.686857 0.750000 0.373736 F\n0.813143 0.750000 0.873736 F\n0.313143 0.250000 0.626264 F\n0.186857 0.250000 0.126264 F\n0.208893 0.750000 0.759696 F\n0.291107 0.750000 0.259696 F\n0.791107 0.250000 0.240304 F\n0.708893 0.250000 0.740304 F\n0.394207 0.750000 0.631277 F\n0.105793 0.750000 0.131277 F\n0.605793 0.250000 0.368723 F\n0.894207 0.250000 0.868723 F\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"Li",
"Pr",
"F"
],
"chemical_system": "F-K-Li-Pr",
"density": 3.0992254171229896,
"density_atomic": 0.06218270250775037,
"volume": 1157.8782699421276,
"volume_molar": 9.684591561856625,
"formula_full": "K20 Li8 Pr4 F40",
"formula_reduced": "K5Li2PrF10",
"formula_anonymous": "AB2C5D10",
"energy": -373.72463462,
"energy_per_atom": -5.190619925277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.24463462,
"band_gap": 6.4766,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.624000Z",
"spacegroup": 62
},
{
"id": "mp-1246880",
"created_at": "2022-09-04T14:42:19.872931Z",
"structure_string": "Re4 Ni8 N12\n1.0\n4.908912 0.934375 0.325540\n-6.976653 3.614792 0.000000\n0.152892 0.295086 13.480239\nRe Ni N\n4 8 12\ndirect\n0.541528 0.218779 0.674271 Re\n0.458472 0.677251 0.825729 Re\n0.458472 0.781221 0.325729 Re\n0.541528 0.322749 0.174271 Re\n0.859137 0.211821 0.968243 Ni\n0.140863 0.352683 0.531757 Ni\n0.140863 0.788179 0.031757 Ni\n0.859137 0.647317 0.468243 Ni\n0.509943 0.838627 0.510674 Ni\n0.490057 0.328684 0.989326 Ni\n0.490057 0.161373 0.489326 Ni\n0.509943 0.671316 0.010674 Ni\n0.000000 0.471932 0.750000 N\n0.000000 0.528068 0.250000 N\n0.601852 0.039877 0.607097 N\n0.398148 0.438025 0.892903 N\n0.398148 0.960123 0.392903 N\n0.601852 0.561975 0.107097 N\n0.499815 0.139225 0.072409 N\n0.500185 0.639411 0.427591 N\n0.500185 0.860775 0.927591 N\n0.499815 0.360589 0.572409 N\n0.000000 0.954014 0.750000 N\n0.000000 0.045986 0.250000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Re",
"Ni",
"N"
],
"chemical_system": "N-Ni-Re",
"density": 7.03686776503041,
"density_atomic": 0.07356823589299677,
"volume": 326.2277490914343,
"volume_molar": 8.185789270194082,
"formula_full": "Re4 Ni8 N12",
"formula_reduced": "ReNi2N3",
"formula_anonymous": "AB2C3",
"energy": -194.0810426,
"energy_per_atom": -8.086710108333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.7490426,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.127000Z",
"spacegroup": 15
},
{
"id": "mp-1394938",
"created_at": "2022-09-04T14:42:19.960062Z",
"structure_string": "Mg4 Fe4 O8\n1.0\n2.976026 0.000000 0.000000\n1.489524 8.297205 0.000000\n1.458129 0.424837 8.383367\nMg Fe O\n4 4 8\ndirect\n0.576737 0.926705 0.283115 Mg\n0.423263 0.073295 0.716885 Mg\n0.203252 0.283180 0.378902 Mg\n0.796748 0.716820 0.621098 Mg\n0.178876 0.805900 0.946174 Fe\n0.407029 0.612087 0.298073 Fe\n0.592971 0.387913 0.701927 Fe\n0.821124 0.194100 0.053826 Fe\n0.416117 0.234109 0.900924 O\n0.200263 0.566172 0.667218 O\n0.799737 0.433828 0.332782 O\n0.583883 0.765891 0.099076 O\n0.805330 0.893979 0.776308 O\n0.952821 0.791880 0.396603 O\n0.194670 0.106021 0.223692 O\n0.047179 0.208120 0.603397 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 3.5984601659302116,
"density_atomic": 0.07729171830986521,
"volume": 207.00794793894266,
"volume_molar": 7.7914437557941545,
"formula_full": "Mg4 Fe4 O8",
"formula_reduced": "MgFeO2",
"formula_anonymous": "ABC2",
"energy": -102.2155832,
"energy_per_atom": -6.38847395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.6955832,
"band_gap": 1.6185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0984516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.373000Z",
"spacegroup": 2
},
{
"id": "mp-1924",
"created_at": "2022-09-04T14:42:20.380920Z",
"structure_string": "Tb4 Si4\n1.0\n3.850033 0.000000 0.000000\n0.000000 5.727806 0.000000\n0.000000 0.000000 7.962774\nTb Si\n4 4\ndirect\n0.250000 0.385450 0.679447 Tb\n0.750000 0.614550 0.320553 Tb\n0.750000 0.885450 0.820553 Tb\n0.250000 0.114550 0.179447 Tb\n0.250000 0.871509 0.537557 Si\n0.750000 0.128491 0.462443 Si\n0.750000 0.371509 0.962443 Si\n0.250000 0.628491 0.037557 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tb",
"Si"
],
"chemical_system": "Si-Tb",
"density": 7.073897313116735,
"density_atomic": 0.045558859666266875,
"volume": 175.59702017571428,
"volume_molar": 13.218374656683892,
"formula_full": "Tb4 Si4",
"formula_reduced": "TbSi",
"formula_anonymous": "AB",
"energy": -46.5514271,
"energy_per_atom": -5.8189283875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.8354271,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0142615,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.899000Z",
"spacegroup": 62
},
{
"id": "mp-1191020",
"created_at": "2022-09-04T14:42:20.436650Z",
"structure_string": "Ce1 C8 N4 Cl4 O6\n1.0\n-4.088302 4.088302 5.842632\n4.088302 -4.088302 5.842632\n4.088302 4.088302 -5.842632\nCe C N Cl O\n1 8 4 4 6\ndirect\n0.000000 0.000000 0.000000 Ce\n0.677601 0.321662 0.644061 C\n0.677601 0.033540 0.355939 C\n0.678338 0.322399 0.355939 C\n0.966460 0.322399 0.644061 C\n0.360938 0.943804 0.582867 C\n0.360938 0.778071 0.417133 C\n0.056196 0.639062 0.417133 C\n0.221929 0.639062 0.582867 C\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.736680 0.736680 0.000000 N\n0.263320 0.263320 0.000000 N\n0.228397 0.771603 0.000000 Cl\n0.771603 0.228397 0.000000 Cl\n0.228397 0.228397 0.456793 Cl\n0.771603 0.771603 0.543207 Cl\n0.800272 0.668040 0.867768 O\n0.800272 0.932504 0.132232 O\n0.331960 0.199728 0.132232 O\n0.067496 0.199728 0.867768 O\n0.633848 0.633848 0.000000 O\n0.366152 0.366152 0.000000 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ce",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Ce-Cl-N-O",
"density": 2.2532047484155533,
"density_atomic": 0.05888075539230578,
"volume": 390.61998859826986,
"volume_molar": 10.227689369601636,
"formula_full": "Ce1 C8 N4 Cl4 O6",
"formula_reduced": "CeC8N4(Cl2O3)2",
"formula_anonymous": "AB4C4D6E8",
"energy": -135.09127238,
"energy_per_atom": -5.87353358173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.06927238000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0116292,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.112000Z",
"spacegroup": 119
},
{
"id": "mp-1198017",
"created_at": "2022-09-04T14:42:19.876976Z",
"structure_string": "Ho8 B24 Ru4\n1.0\n3.653257 0.000000 0.000000\n0.000000 9.119373 0.000000\n0.000000 0.000000 11.487360\nHo B Ru\n8 24 4\ndirect\n0.000000 0.322237 0.414225 Ho\n0.000000 0.677763 0.585775 Ho\n0.000000 0.822237 0.085775 Ho\n0.000000 0.177763 0.914225 Ho\n0.000000 0.944286 0.372581 Ho\n0.000000 0.055714 0.627419 Ho\n0.000000 0.444286 0.127419 Ho\n0.000000 0.555714 0.872581 Ho\n0.500000 0.554210 0.433060 B\n0.500000 0.445790 0.566940 B\n0.500000 0.054210 0.066940 B\n0.500000 0.945790 0.933060 B\n0.500000 0.748443 0.420088 B\n0.500000 0.251557 0.579912 B\n0.500000 0.248443 0.079912 B\n0.500000 0.751557 0.920088 B\n0.500000 0.791443 0.266485 B\n0.500000 0.208557 0.733515 B\n0.500000 0.291443 0.233515 B\n0.500000 0.708557 0.766485 B\n0.500000 0.632356 0.184965 B\n0.500000 0.367644 0.815035 B\n0.500000 0.132356 0.315035 B\n0.500000 0.867644 0.684965 B\n0.500000 0.984151 0.212856 B\n0.500000 0.015849 0.787144 B\n0.500000 0.484151 0.287144 B\n0.500000 0.515849 0.712856 B\n0.500000 0.609793 0.030124 B\n0.500000 0.390207 0.969876 B\n0.500000 0.109793 0.469876 B\n0.500000 0.890207 0.530124 B\n0.000000 0.638469 0.321033 Ru\n0.000000 0.361531 0.678967 Ru\n0.000000 0.138469 0.178967 Ru\n0.000000 0.861531 0.821033 Ru\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ho",
"B",
"Ru"
],
"chemical_system": "B-Ho-Ru",
"density": 8.604927821845429,
"density_atomic": 0.09406695037633002,
"volume": 382.7061455269485,
"volume_molar": 6.401972994667578,
"formula_full": "Ho8 B24 Ru4",
"formula_reduced": "Ho2B6Ru",
"formula_anonymous": "AB2C6",
"energy": -258.91217181,
"energy_per_atom": -7.192004772500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.91217181,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045576,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.741000Z",
"spacegroup": 55
},
{
"id": "mp-11277",
"created_at": "2022-09-04T14:42:19.889126Z",
"structure_string": "Sc1 Be5\n1.0\n2.258673 -3.912136 0.000000\n2.258673 3.912136 0.000000\n0.000000 0.000000 3.527737\nSc Be\n1 5\ndirect\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666667 0.000000 Be\n0.666667 0.333333 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.500000 0.500000 Be\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sc",
"Be"
],
"chemical_system": "Be-Sc",
"density": 2.3976140427755803,
"density_atomic": 0.09624047331111248,
"volume": 62.34383304209296,
"volume_molar": 6.257388968290379,
"formula_full": "Sc1 Be5",
"formula_reduced": "ScBe5",
"formula_anonymous": "AB5",
"energy": -26.20207008,
"energy_per_atom": -4.36701168,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.20207008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.03e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.316000Z",
"spacegroup": 191
},
{
"id": "mp-686467",
"created_at": "2022-09-04T14:42:19.899123Z",
"structure_string": "Sr14 La6 Mg3 Ti17 O60\n1.0\n2.789514 4.835471 0.000000\n-2.789514 4.835471 0.000000\n0.000000 3.439245 45.740456\nSr La Mg Ti O\n14 6 3 17 60\ndirect\n0.325717 0.325717 0.025031 Sr\n0.625080 0.625080 0.124829 Sr\n0.925095 0.925095 0.224748 Sr\n0.976163 0.976163 0.075479 Sr\n0.225094 0.225094 0.324707 Sr\n0.275555 0.275555 0.174888 Sr\n0.525055 0.525055 0.424682 Sr\n0.575426 0.575426 0.274857 Sr\n0.825046 0.825046 0.524590 Sr\n0.875402 0.875402 0.374837 Sr\n0.123859 0.123859 0.624363 Sr\n0.175576 0.175576 0.474826 Sr\n0.425329 0.425329 0.724490 Sr\n0.475178 0.475178 0.574411 Sr\n0.721434 0.721434 0.823331 La\n0.777345 0.777345 0.675110 La\n0.020296 0.020296 0.924174 La\n0.079439 0.079439 0.776616 La\n0.378074 0.378074 0.875614 La\n0.679300 0.679300 0.975636 La\n0.749281 0.749281 0.749924 Mg\n0.050051 0.050051 0.850336 Mg\n0.351872 0.351872 0.949720 Mg\n0.996388 0.996388 0.998385 Ti\n0.300702 0.300702 0.099279 Ti\n0.600385 0.600385 0.199435 Ti\n0.654031 0.654031 0.049437 Ti\n0.951463 0.951463 0.149497 Ti\n0.900101 0.900101 0.299406 Ti\n0.200128 0.200128 0.399392 Ti\n0.250867 0.250867 0.249427 Ti\n0.550707 0.550707 0.349407 Ti\n0.500521 0.500521 0.499342 Ti\n0.850933 0.850933 0.449382 Ti\n0.801501 0.801501 0.599234 Ti\n0.101660 0.101660 0.702046 Ti\n0.150444 0.150444 0.549433 Ti\n0.403234 0.403234 0.799567 Ti\n0.446274 0.446274 0.649893 Ti\n0.700185 0.700185 0.899653 Ti\n0.961537 0.457778 0.077269 O\n0.838826 0.350774 0.021710 O\n0.463513 0.463513 0.071431 O\n0.838143 0.838143 0.030835 O\n0.262238 0.761577 0.177101 O\n0.137085 0.637423 0.123381 O\n0.457778 0.961537 0.077269 O\n0.350774 0.838826 0.021710 O\n0.764033 0.764033 0.171894 O\n0.134427 0.134427 0.128897 O\n0.562555 0.062073 0.277055 O\n0.437190 0.937715 0.223463 O\n0.761577 0.262238 0.177101 O\n0.637423 0.137085 0.123381 O\n0.064320 0.064320 0.271850 O\n0.434608 0.434608 0.228672 O\n0.862502 0.362104 0.377052 O\n0.737338 0.237775 0.323451 O\n0.062073 0.562555 0.277055 O\n0.937715 0.437190 0.223463 O\n0.364355 0.364355 0.371828 O\n0.734747 0.734747 0.328623 O\n0.162367 0.661797 0.477025 O\n0.037328 0.537755 0.423422 O\n0.362104 0.862502 0.377052 O\n0.237775 0.737338 0.323451 O\n0.664131 0.664131 0.471772 O\n0.034730 0.034730 0.428618 O\n0.461696 0.958880 0.577239 O\n0.337320 0.837811 0.523345 O\n0.661797 0.162367 0.477025 O\n0.537755 0.037328 0.423422 O\n0.963799 0.963799 0.571330 O\n0.334312 0.334312 0.528749 O\n0.754912 0.246526 0.676898 O\n0.642444 0.141711 0.622428 O\n0.958880 0.461696 0.577239 O\n0.837811 0.337320 0.523345 O\n0.261403 0.261403 0.668711 O\n0.643888 0.643888 0.630989 O\n0.048854 0.537657 0.780653 O\n0.947652 0.450031 0.718939 O\n0.246526 0.754912 0.676898 O\n0.141711 0.642444 0.622428 O\n0.548787 0.548787 0.769183 O\n0.953995 0.953995 0.731680 O\n0.344314 0.835979 0.881345 O\n0.259179 0.753848 0.820041 O\n0.537657 0.048854 0.780653 O\n0.450031 0.947652 0.718939 O\n0.841039 0.841039 0.867074 O\n0.256777 0.256777 0.833642 O\n0.658551 0.136642 0.979102 O\n0.561967 0.052103 0.919557 O\n0.835979 0.344314 0.881345 O\n0.753848 0.259179 0.820041 O\n0.147163 0.147163 0.968638 O\n0.558511 0.558511 0.933741 O\n0.136642 0.658551 0.979102 O\n0.052103 0.561967 0.919557 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mg",
"Ti",
"O"
],
"chemical_system": "La-Mg-O-Sr-Ti",
"density": 5.257324356951473,
"density_atomic": 0.0810405138419017,
"volume": 1233.9507150100937,
"volume_molar": 7.4310248966934305,
"formula_full": "Sr14 La6 Mg3 Ti17 O60",
"formula_reduced": "Sr14La6Mg3Ti17O60",
"formula_anonymous": "A3B6C14D17E60",
"energy": -847.9429034500001,
"energy_per_atom": -8.4794290345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -806.72290345,
"band_gap": 1.8643,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.11e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.909000Z",
"spacegroup": 8
},
{
"id": "mp-1194183",
"created_at": "2022-09-04T14:42:19.911422Z",
"structure_string": "Ca8 Si4 Se16\n1.0\n6.596829 0.000000 0.000000\n0.000000 8.583247 0.000000\n0.000000 0.000000 14.449405\nCa Si Se\n8 4 16\ndirect\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.488699 0.750000 0.230649 Ca\n0.011301 0.750000 0.730649 Ca\n0.511301 0.250000 0.769351 Ca\n0.988699 0.250000 0.269351 Ca\n0.902854 0.750000 0.409939 Si\n0.597146 0.750000 0.909939 Si\n0.097146 0.250000 0.590061 Si\n0.402854 0.250000 0.090061 Si\n0.249167 0.750000 0.407001 Se\n0.250833 0.750000 0.907001 Se\n0.750833 0.250000 0.592999 Se\n0.749167 0.250000 0.092999 Se\n0.771912 0.750000 0.558515 Se\n0.728088 0.750000 0.058515 Se\n0.228088 0.250000 0.441485 Se\n0.271912 0.250000 0.941485 Se\n0.762444 0.537578 0.334880 Se\n0.737556 0.962422 0.834880 Se\n0.237556 0.037578 0.665120 Se\n0.262444 0.462422 0.165120 Se\n0.237556 0.462422 0.665120 Se\n0.262444 0.037578 0.165120 Se\n0.762444 0.962422 0.334880 Se\n0.737556 0.537578 0.834880 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Si",
"Se"
],
"chemical_system": "Ca-Se-Si",
"density": 3.442877853694613,
"density_atomic": 0.034223248463138546,
"volume": 818.1572836418047,
"volume_molar": 17.596636878250692,
"formula_full": "Ca8 Si4 Se16",
"formula_reduced": "Ca2SiSe4",
"formula_anonymous": "AB2C4",
"energy": -138.80679039999998,
"energy_per_atom": -4.957385371428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.2547904,
"band_gap": 2.4024,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001401,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.094000Z",
"spacegroup": 62
},
{
"id": "mp-21006",
"created_at": "2022-09-04T14:42:19.914899Z",
"structure_string": "Ce1 Ni2 As2\n1.0\n-2.052100 2.052100 5.016459\n2.052100 -2.052100 5.016459\n2.052100 2.052100 -5.016459\nCe Ni As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.368322 0.368322 0.000000 As\n0.631678 0.631678 0.000000 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Ni",
"As"
],
"chemical_system": "As-Ce-Ni",
"density": 8.004943194255544,
"density_atomic": 0.05917192596499068,
"volume": 84.49953112829674,
"volume_molar": 10.177361412172091,
"formula_full": "Ce1 Ni2 As2",
"formula_reduced": "Ce(NiAs)2",
"formula_anonymous": "AB2C2",
"energy": -30.7640807,
"energy_per_atom": -6.1528161400000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.7640807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2998419,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.997000Z",
"spacegroup": 139
},
{
"id": "mp-1213122",
"created_at": "2022-09-04T14:42:19.918097Z",
"structure_string": "Cs2 Rb2 Mo6 O20\n1.0\n8.520371 -0.004969 0.668766\n1.998359 7.461181 3.900757\n-0.020968 0.000655 8.758648\nCs Rb Mo O\n2 2 6 20\ndirect\n0.308675 0.733543 0.090283 Cs\n0.691325 0.266457 0.909717 Cs\n0.153737 0.476062 0.726309 Rb\n0.846263 0.523938 0.273691 Rb\n0.547265 0.195843 0.465440 Mo\n0.452735 0.804157 0.534560 Mo\n0.033172 0.060509 0.644334 Mo\n0.966828 0.939491 0.355666 Mo\n0.234815 0.158958 0.197576 Mo\n0.765185 0.841042 0.802424 Mo\n0.055348 0.092831 0.140219 O\n0.944652 0.907169 0.859781 O\n0.031800 0.147433 0.402341 O\n0.968200 0.852567 0.597659 O\n0.403956 0.097193 0.375568 O\n0.596044 0.902807 0.624432 O\n0.733192 0.132459 0.605168 O\n0.266808 0.867541 0.394832 O\n0.359789 0.135739 0.038628 O\n0.640211 0.864261 0.961372 O\n0.758025 0.034872 0.304164 O\n0.241975 0.965128 0.695836 O\n0.573879 0.373464 0.270839 O\n0.426121 0.626536 0.729161 O\n0.171200 0.392080 0.121154 O\n0.828800 0.607920 0.878846 O\n0.011257 0.738109 0.337789 O\n0.988743 0.261891 0.662211 O\n0.400068 0.299162 0.561120 O\n0.599932 0.700838 0.438880 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Mo",
"O"
],
"chemical_system": "Cs-Mo-O-Rb",
"density": 3.9722705058465397,
"density_atomic": 0.05386227084737551,
"volume": 556.9761454174147,
"volume_molar": 11.180629158886333,
"formula_full": "Cs2 Rb2 Mo6 O20",
"formula_reduced": "CsRbMo3O10",
"formula_anonymous": "ABC3D10",
"energy": -230.93649848,
"energy_per_atom": -7.697883282666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.98449848,
"band_gap": 3.3547,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.154000Z",
"spacegroup": 2
},
{
"id": "mp-1233887",
"created_at": "2022-09-04T14:42:19.919327Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.127775 5.366249 6.640917\n3.266728 5.296768 -6.518184\n-6.018941 -0.150168 -6.409642\nMg Ag Pb O\n1 14 6 18\ndirect\n0.736242 0.046931 0.290423 Mg\n0.829173 0.164159 0.662130 Ag\n0.159490 0.315199 0.844544 Ag\n0.656452 0.827519 0.826359 Ag\n0.494575 0.006066 0.497093 Ag\n0.081270 0.914238 0.906559 Ag\n0.240796 0.722946 0.745352 Ag\n0.432648 0.612571 0.583945 Ag\n0.559606 0.426441 0.434211 Ag\n0.700228 0.345911 0.235969 Ag\n0.941586 0.074887 0.057412 Ag\n0.009790 0.486323 0.509374 Ag\n0.845450 0.696436 0.152599 Ag\n0.174812 0.831265 0.333189 Ag\n0.485140 0.504411 0.983528 Ag\n0.499982 0.162144 0.844609 Pb\n0.830470 0.482811 0.845777 Pb\n0.168613 0.164690 0.498476 Pb\n0.855633 0.795648 0.525639 Pb\n0.162040 0.483555 0.176170 Pb\n0.477915 0.817677 0.148994 Pb\n0.765570 0.218325 0.853999 O\n0.560772 0.434315 0.811564 O\n0.903917 0.113278 0.477774 O\n0.229877 0.140129 0.779758 O\n0.845953 0.748327 0.796930 O\n0.468682 0.891632 0.881173 O\n0.099667 0.503693 0.901148 O\n0.434339 0.184891 0.566721 O\n0.816961 0.522609 0.575609 O\n0.556063 0.114404 0.118792 O\n0.203415 0.440718 0.451745 O\n0.900913 0.491092 0.114521 O\n0.576937 0.851644 0.414447 O\n0.130846 0.223870 0.229545 O\n0.760493 0.871206 0.205572 O\n0.429832 0.551671 0.184362 O\n0.127928 0.898420 0.523314 O\n0.219633 0.758525 0.143807 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Mg",
"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-Mg-O-Pb",
"density": 7.9465995723408716,
"density_atomic": 0.06087996724271713,
"volume": 640.6048124913444,
"volume_molar": 9.891826544503287,
"formula_full": "Mg1 Ag14 Pb6 O18",
"formula_reduced": "MgAg14(PbO3)6",
"formula_anonymous": "AB6C14D18",
"energy": -185.61662467,
"energy_per_atom": -4.759400632564103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.25062466999998,
"band_gap": 0.0918999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.889000Z",
"spacegroup": 1
}
]
}