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=formula_reduced&page=1742",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=1740",
"results": [
{
"id": "mp-1197418",
"created_at": "2022-09-04T14:47:07.899055Z",
"structure_string": "Ce4 Ho11 S22\n1.0\n1.976822 19.645755 0.000000\n-1.976822 19.645755 0.000000\n0.000000 0.346464 11.366697\nCe Ho S\n4 11 22\ndirect\n0.104332 0.104332 0.988131 Ce\n0.895668 0.895668 0.011869 Ce\n0.368783 0.368783 0.651133 Ce\n0.631217 0.631217 0.348867 Ce\n0.798315 0.798315 0.941011 Ho\n0.201685 0.201685 0.058989 Ho\n0.462124 0.462124 0.730401 Ho\n0.537876 0.537876 0.269599 Ho\n0.657684 0.657684 0.699398 Ho\n0.342316 0.342316 0.300602 Ho\n0.264937 0.264937 0.647989 Ho\n0.735063 0.735063 0.352011 Ho\n0.069797 0.069797 0.640066 Ho\n0.930203 0.930203 0.359934 Ho\n0.000000 0.000000 0.000000 Ho\n0.087323 0.087323 0.246878 S\n0.912677 0.912677 0.753122 S\n0.186876 0.186876 0.308648 S\n0.813124 0.813124 0.691352 S\n0.279392 0.279392 0.408382 S\n0.720608 0.720608 0.591618 S\n0.444686 0.444686 0.506435 S\n0.555314 0.555314 0.493565 S\n0.134836 0.134836 0.547615 S\n0.865164 0.865164 0.452385 S\n0.592787 0.592787 0.789400 S\n0.407213 0.407213 0.210600 S\n0.452904 0.452904 0.970326 S\n0.547096 0.547096 0.029674 S\n0.351096 0.351096 0.909714 S\n0.648904 0.648904 0.090286 S\n0.168600 0.168600 0.849155 S\n0.831400 0.831400 0.150845 S\n0.007916 0.007916 0.759788 S\n0.992084 0.992084 0.240212 S\n0.255480 0.255480 0.880875 S\n0.744520 0.744520 0.119125 S\n",
"nsites": 37,
"nelements": 3,
"elements": [
"Ce",
"Ho",
"S"
],
"chemical_system": "Ce-Ho-S",
"density": 5.793182715208124,
"density_atomic": 0.04190840727085318,
"volume": 882.8777424269492,
"volume_molar": 14.369767672340846,
"formula_full": "Ce4 Ho11 S22",
"formula_reduced": "Ce4(HoS2)11",
"formula_anonymous": "A4B11C22",
"energy": -251.76836147,
"energy_per_atom": -6.80455031,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.70236147,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4057989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.176000Z",
"spacegroup": 12
},
{
"id": "mp-1199723",
"created_at": "2022-09-04T14:42:12.526682Z",
"structure_string": "Ce4 In21 Pd10\n1.0\n2.215261 11.836095 0.000000\n-2.215261 11.836095 0.000000\n0.000000 10.001703 14.471557\nCe In Pd\n4 21 10\ndirect\n0.229256 0.229256 0.674945 Ce\n0.770744 0.770744 0.325055 Ce\n0.877561 0.877561 0.833479 Ce\n0.122439 0.122439 0.166521 Ce\n0.500000 0.500000 0.000000 In\n0.116174 0.116174 0.947495 In\n0.883826 0.883826 0.052505 In\n0.457625 0.457625 0.867719 In\n0.542375 0.542375 0.132281 In\n0.065089 0.065089 0.701904 In\n0.934911 0.934911 0.298096 In\n0.368616 0.368616 0.700990 In\n0.631384 0.631384 0.299010 In\n0.989585 0.989585 0.591605 In\n0.010415 0.010415 0.408395 In\n0.748936 0.748936 0.792701 In\n0.251064 0.251064 0.207299 In\n0.616117 0.616117 0.795133 In\n0.383883 0.383883 0.204867 In\n0.602426 0.602426 0.503937 In\n0.397574 0.397574 0.496063 In\n0.202362 0.202362 0.493357 In\n0.797638 0.797638 0.506643 In\n0.700994 0.700994 0.001118 In\n0.299006 0.299006 0.998882 In\n0.249225 0.249225 0.885875 Pd\n0.750775 0.750775 0.114125 Pd\n0.024263 0.024263 0.889107 Pd\n0.975737 0.975737 0.110893 Pd\n0.654028 0.654028 0.613084 Pd\n0.345972 0.345972 0.386916 Pd\n0.863595 0.863595 0.606738 Pd\n0.136405 0.136405 0.393262 Pd\n0.494824 0.494824 0.686899 Pd\n0.505176 0.505176 0.313101 Pd\n",
"nsites": 35,
"nelements": 3,
"elements": [
"Ce",
"In",
"Pd"
],
"chemical_system": "Ce-In-Pd",
"density": 8.830893634683157,
"density_atomic": 0.04612001555824004,
"volume": 758.8895965527644,
"volume_molar": 13.057542776401021,
"formula_full": "Ce4 In21 Pd10",
"formula_reduced": "Ce4In21Pd10",
"formula_anonymous": "A4B10C21",
"energy": -150.7388811,
"energy_per_atom": -4.306825174285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.7388811,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5145041,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.156000Z",
"spacegroup": 12
},
{
"id": "mp-1214874",
"created_at": "2022-09-04T14:39:15.263468Z",
"structure_string": "Ce8 In10 S26\n1.0\n0.000000 0.000000 3.974928\n12.063212 0.000000 0.000000\n0.000000 21.782782 0.000000\nCe In S\n8 10 26\ndirect\n0.000000 0.016294 0.333546 Ce\n0.000000 0.983706 0.666454 Ce\n0.000000 0.483706 0.833546 Ce\n0.000000 0.516294 0.166454 Ce\n0.000000 0.166362 0.158670 Ce\n0.000000 0.833638 0.841330 Ce\n0.000000 0.333638 0.658670 Ce\n0.000000 0.666362 0.341330 Ce\n0.500000 0.346126 0.329906 In\n0.500000 0.653874 0.670094 In\n0.500000 0.153874 0.829906 In\n0.500000 0.846126 0.170094 In\n0.500000 0.344650 0.007823 In\n0.500000 0.655350 0.992177 In\n0.500000 0.155350 0.507823 In\n0.500000 0.844650 0.492177 In\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.000000 0.328980 0.260557 S\n0.000000 0.671020 0.739443 S\n0.000000 0.171020 0.760557 S\n0.000000 0.828980 0.239443 S\n0.500000 0.078141 0.241622 S\n0.500000 0.921859 0.758378 S\n0.500000 0.421859 0.741622 S\n0.500000 0.578141 0.258378 S\n0.500000 0.003459 0.092861 S\n0.500000 0.996541 0.907139 S\n0.500000 0.496541 0.592861 S\n0.500000 0.503459 0.407139 S\n0.500000 0.162575 0.387370 S\n0.500000 0.837425 0.612630 S\n0.500000 0.337425 0.887370 S\n0.500000 0.662575 0.112630 S\n0.000000 0.000000 0.500000 S\n0.000000 0.500000 0.000000 S\n0.000000 0.202561 0.022014 S\n0.000000 0.797439 0.977986 S\n0.000000 0.297439 0.522014 S\n0.000000 0.702561 0.477986 S\n0.500000 0.344808 0.132969 S\n0.500000 0.655192 0.867031 S\n0.500000 0.155192 0.632969 S\n0.500000 0.844808 0.367031 S\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ce",
"In",
"S"
],
"chemical_system": "Ce-In-S",
"density": 4.9328399937213145,
"density_atomic": 0.042125697488414555,
"volume": 1044.4930914699019,
"volume_molar": 14.295646408362057,
"formula_full": "Ce8 In10 S26",
"formula_reduced": "Ce4In5S13",
"formula_anonymous": "A4B5C13",
"energy": -247.57220268000003,
"energy_per_atom": -5.62664097,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.49420268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.2735742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.536000Z",
"spacegroup": 55
},
{
"id": "mp-580324",
"created_at": "2022-09-04T14:46:18.790277Z",
"structure_string": "Ce8 In16 Ni14\n1.0\n4.409305 0.000000 0.000000\n0.000000 12.421760 -6.440099\n0.000000 -0.041557 13.991900\nCe In Ni\n8 16 14\ndirect\n0.000000 0.997171 0.347367 Ce\n0.500000 0.396363 0.603637 Ce\n0.000000 0.652633 0.002829 Ce\n0.000000 0.809493 0.809493 Ce\n0.000000 0.002829 0.652633 Ce\n0.500000 0.603637 0.396363 Ce\n0.000000 0.347367 0.997171 Ce\n0.000000 0.190507 0.190507 Ce\n0.500000 0.181016 0.370185 In\n0.500000 0.877630 0.441533 In\n0.000000 0.720972 0.279028 In\n0.000000 0.915223 0.084777 In\n0.500000 0.441533 0.877630 In\n0.500000 0.370185 0.181016 In\n0.500000 0.629815 0.818984 In\n0.500000 0.809082 0.190918 In\n0.500000 0.122370 0.558467 In\n0.500000 0.818984 0.629815 In\n0.000000 0.279028 0.720972 In\n0.000000 0.084777 0.915223 In\n0.500000 0.000000 0.000000 In\n0.500000 0.190918 0.809082 In\n0.500000 0.558467 0.122370 In\n0.000000 0.500000 0.500000 In\n0.000000 0.403478 0.296396 Ni\n0.500000 0.617065 0.617065 Ni\n0.000000 0.296396 0.403478 Ni\n0.000000 0.510066 0.201008 Ni\n0.000000 0.489934 0.798992 Ni\n0.500000 0.193717 0.001155 Ni\n0.500000 0.382935 0.382935 Ni\n0.500000 0.998845 0.806283 Ni\n0.500000 0.806283 0.998845 Ni\n0.500000 0.001155 0.193717 Ni\n0.000000 0.798992 0.489934 Ni\n0.000000 0.201008 0.510066 Ni\n0.000000 0.703604 0.596522 Ni\n0.000000 0.596522 0.703604 Ni\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ce",
"In",
"Ni"
],
"chemical_system": "Ce-In-Ni",
"density": 8.202541452033403,
"density_atomic": 0.049661849633029165,
"volume": 765.1748833520472,
"volume_molar": 12.126291719901603,
"formula_full": "Ce8 In16 Ni14",
"formula_reduced": "Ce4In8Ni7",
"formula_anonymous": "A4B7C8",
"energy": -185.70712816,
"energy_per_atom": -4.887029688421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.70712816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1822813,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.344000Z",
"spacegroup": 65
},
{
"id": "mp-680039",
"created_at": "2022-09-04T14:45:02.615840Z",
"structure_string": "Ce4 Lu11 S22\n1.0\n1.940242 19.308300 0.000000\n-1.940242 19.308300 0.000000\n0.000000 0.259546 11.211447\nCe Lu S\n4 11 22\ndirect\n0.895699 0.895699 0.512448 Ce\n0.104301 0.104301 0.487552 Ce\n0.367033 0.367033 0.150826 Ce\n0.632967 0.632967 0.849174 Ce\n0.538027 0.538027 0.770253 Lu\n0.069592 0.069592 0.138442 Lu\n0.342520 0.342520 0.800495 Lu\n0.736801 0.736801 0.852123 Lu\n0.263199 0.263199 0.147877 Lu\n0.202399 0.202399 0.558935 Lu\n0.657480 0.657480 0.199505 Lu\n0.797601 0.797601 0.441065 Lu\n0.000000 0.000000 0.500000 Lu\n0.930408 0.930408 0.861558 Lu\n0.461973 0.461973 0.229747 Lu\n0.745061 0.745061 0.619513 S\n0.555185 0.555185 0.993241 S\n0.453439 0.453439 0.468325 S\n0.169168 0.169168 0.347828 S\n0.008035 0.008035 0.259104 S\n0.649977 0.649977 0.591457 S\n0.719539 0.719539 0.089272 S\n0.830832 0.830832 0.652172 S\n0.865138 0.865138 0.951447 S\n0.444815 0.444815 0.006759 S\n0.254939 0.254939 0.380487 S\n0.134862 0.134862 0.048553 S\n0.350023 0.350023 0.408543 S\n0.189762 0.189762 0.809129 S\n0.810238 0.810238 0.190871 S\n0.280461 0.280461 0.910728 S\n0.407248 0.407248 0.713399 S\n0.991965 0.991965 0.740896 S\n0.912741 0.912741 0.251782 S\n0.087259 0.087259 0.748218 S\n0.592752 0.592752 0.286601 S\n0.546561 0.546561 0.531675 S\n",
"nsites": 37,
"nelements": 3,
"elements": [
"Ce",
"Lu",
"S"
],
"chemical_system": "Ce-Lu-S",
"density": 6.306965609028808,
"density_atomic": 0.04404636980896028,
"volume": 840.0238239945293,
"volume_molar": 13.672274891482488,
"formula_full": "Ce4 Lu11 S22",
"formula_reduced": "Ce4(LuS2)11",
"formula_anonymous": "A4B11C22",
"energy": -250.46839932,
"energy_per_atom": -6.769416197837838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.40239932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.345395,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.945000Z",
"spacegroup": 12
},
{
"id": "mp-1214097",
"created_at": "2022-09-04T14:43:00.216339Z",
"structure_string": "Ce8 Mg2\n1.0\n0.000000 5.488861 5.488861\n5.488861 0.000000 5.488861\n5.488861 5.488861 0.000000\nCe Mg\n8 2\ndirect\n0.408774 0.408774 0.408774 Ce\n0.408774 0.408774 0.773678 Ce\n0.408774 0.773678 0.408774 Ce\n0.841226 0.841226 0.476322 Ce\n0.841226 0.841226 0.841226 Ce\n0.773678 0.408774 0.408774 Ce\n0.841226 0.476322 0.841226 Ce\n0.476322 0.841226 0.841226 Ce\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 5.872009378125551,
"density_atomic": 0.03023592823091897,
"volume": 330.73236328739847,
"volume_molar": 19.917168456041697,
"formula_full": "Ce8 Mg2",
"formula_reduced": "Ce4Mg",
"formula_anonymous": "AB4",
"energy": -43.86192067,
"energy_per_atom": -4.3861920670000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.86192067,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1474805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.381000Z",
"spacegroup": 227
},
{
"id": "mp-1205465",
"created_at": "2022-09-04T14:39:25.839426Z",
"structure_string": "Ce4 Mg7 Ge6\n1.0\n2.252213 8.434699 0.000000\n-2.252213 8.434699 0.000000\n0.000000 6.899165 10.714064\nCe Mg Ge\n4 7 6\ndirect\n0.267895 0.267895 0.609269 Ce\n0.732105 0.732105 0.390731 Ce\n0.372162 0.372162 0.835488 Ce\n0.627838 0.627838 0.164512 Ce\n0.039217 0.039217 0.861214 Mg\n0.960783 0.960783 0.138786 Mg\n0.062887 0.062887 0.603231 Mg\n0.937113 0.937113 0.396769 Mg\n0.689183 0.689183 0.846133 Mg\n0.310817 0.310817 0.153867 Mg\n0.500000 0.500000 0.500000 Mg\n0.121994 0.121994 0.344721 Ge\n0.878006 0.878006 0.655279 Ge\n0.151542 0.151542 0.978169 Ge\n0.848458 0.848458 0.021831 Ge\n0.609634 0.609634 0.689953 Ge\n0.390366 0.390366 0.310047 Ge\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Ge"
],
"chemical_system": "Ce-Ge-Mg",
"density": 4.758256477343699,
"density_atomic": 0.04176241834395252,
"volume": 407.06454927942923,
"volume_molar": 14.420000083333408,
"formula_full": "Ce4 Mg7 Ge6",
"formula_reduced": "Ce4Mg7Ge6",
"formula_anonymous": "A4B6C7",
"energy": -71.08876619,
"energy_per_atom": -4.18169212882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.08876619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1887048,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.705000Z",
"spacegroup": 12
},
{
"id": "mp-1213984",
"created_at": "2022-09-04T14:46:00.209582Z",
"structure_string": "Ce16 Mg4 Rh4\n1.0\n0.000000 6.911845 6.911845\n6.911845 0.000000 6.911845\n6.911845 6.911845 0.000000\nCe Mg Rh\n16 4 4\ndirect\n0.348824 0.348824 0.348824 Ce\n0.348824 0.348824 0.953529 Ce\n0.348824 0.953529 0.348824 Ce\n0.953529 0.348824 0.348824 Ce\n0.809363 0.190637 0.190637 Ce\n0.190637 0.809363 0.809363 Ce\n0.190637 0.809363 0.190637 Ce\n0.809363 0.190637 0.809363 Ce\n0.190637 0.190637 0.809363 Ce\n0.809363 0.809363 0.190637 Ce\n0.937198 0.562802 0.562802 Ce\n0.562802 0.937198 0.937198 Ce\n0.562802 0.937198 0.562802 Ce\n0.937198 0.562802 0.937198 Ce\n0.562802 0.562802 0.937198 Ce\n0.937198 0.937198 0.562802 Ce\n0.580637 0.580637 0.580637 Mg\n0.580637 0.580637 0.258089 Mg\n0.580637 0.258089 0.580637 Mg\n0.258089 0.580637 0.580637 Mg\n0.141387 0.141387 0.141387 Rh\n0.141387 0.141387 0.575839 Rh\n0.141387 0.575839 0.141387 Rh\n0.575839 0.141387 0.141387 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Rh"
],
"chemical_system": "Ce-Mg-Rh",
"density": 6.9163990465747505,
"density_atomic": 0.036341200924446225,
"volume": 660.4074546104372,
"volume_molar": 16.571111044239014,
"formula_full": "Ce16 Mg4 Rh4",
"formula_reduced": "Ce4MgRh",
"formula_anonymous": "ABC4",
"energy": -135.33067627,
"energy_per_atom": -5.638778177916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.33067627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0694246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.541000Z",
"spacegroup": 216
},
{
"id": "mp-866461",
"created_at": "2022-09-04T14:42:07.910722Z",
"structure_string": "Ce16 Mg4 Ru4\n1.0\n0.000000 6.897977 6.897977\n6.897977 0.000000 6.897977\n6.897977 6.897977 0.000000\nCe Mg Ru\n16 4 4\ndirect\n0.345227 0.345227 0.345227 Ce\n0.940408 0.559592 0.559592 Ce\n0.559592 0.559592 0.940408 Ce\n0.559592 0.940408 0.559592 Ce\n0.811248 0.188752 0.188752 Ce\n0.188752 0.188752 0.811248 Ce\n0.188752 0.811248 0.188752 Ce\n0.940408 0.940408 0.559592 Ce\n0.559592 0.940408 0.940408 Ce\n0.940408 0.559592 0.940408 Ce\n0.345227 0.345227 0.964320 Ce\n0.964320 0.345227 0.345227 Ce\n0.345227 0.964320 0.345227 Ce\n0.811248 0.811248 0.188752 Ce\n0.188752 0.811248 0.811248 Ce\n0.811248 0.188752 0.811248 Ce\n0.579150 0.262549 0.579150 Mg\n0.579150 0.579150 0.262549 Mg\n0.262549 0.579150 0.579150 Mg\n0.579150 0.579150 0.579150 Mg\n0.136853 0.136853 0.136853 Ru\n0.136853 0.589442 0.136853 Ru\n0.589442 0.136853 0.136853 Ru\n0.136853 0.136853 0.589442 Ru\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Ru"
],
"chemical_system": "Ce-Mg-Ru",
"density": 6.939625668470975,
"density_atomic": 0.03656082778466975,
"volume": 656.4402792341423,
"volume_molar": 16.471565675340457,
"formula_full": "Ce16 Mg4 Ru4",
"formula_reduced": "Ce4MgRu",
"formula_anonymous": "ABC4",
"energy": -140.85995139,
"energy_per_atom": -5.869164641249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.85995139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.8560995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.590000Z",
"spacegroup": 216
},
{
"id": "mp-1227078",
"created_at": "2022-09-04T14:41:58.048066Z",
"structure_string": "Ce4 Mn3 Sb8\n1.0\n4.380208 -0.000000 0.000000\n0.000000 4.380208 0.000000\n0.000000 -0.000000 20.269184\nCe Mn Sb\n4 3 8\ndirect\n0.750000 0.750000 0.124740 Ce\n0.750000 0.750000 0.629667 Ce\n0.250000 0.250000 0.370333 Ce\n0.250000 0.250000 0.875260 Ce\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.000000 Mn\n0.250000 0.750000 0.500000 Mn\n0.750000 0.750000 0.417589 Sb\n0.750000 0.750000 0.925802 Sb\n0.250000 0.250000 0.074198 Sb\n0.250000 0.250000 0.582411 Sb\n0.750000 0.250000 0.247896 Sb\n0.750000 0.250000 0.752104 Sb\n0.250000 0.750000 0.247395 Sb\n0.250000 0.750000 0.752605 Sb\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ce",
"Mn",
"Sb"
],
"chemical_system": "Ce-Mn-Sb",
"density": 7.256183869719683,
"density_atomic": 0.03857141095716805,
"volume": 388.8890664813086,
"volume_molar": 15.612964655836256,
"formula_full": "Ce4 Mn3 Sb8",
"formula_reduced": "Ce4Mn3Sb8",
"formula_anonymous": "A3B4C8",
"energy": -94.3132116,
"energy_per_atom": -6.28754744,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.7772116,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.8393773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.166000Z",
"spacegroup": 115
},
{
"id": "mp-582774",
"created_at": "2022-09-04T14:41:26.592750Z",
"structure_string": "Ce8 Mn2 Se12 O2\n1.0\n4.832336 -8.369852 0.000000\n4.832336 8.369852 0.000000\n0.000000 0.000000 7.067740\nCe Mn Se O\n8 2 12 2\ndirect\n0.666667 0.333333 0.709934 Ce\n0.596634 0.798317 0.658996 Ce\n0.798317 0.201683 0.158996 Ce\n0.403366 0.201683 0.158996 Ce\n0.798317 0.596634 0.158996 Ce\n0.333333 0.666667 0.209934 Ce\n0.201683 0.403366 0.658996 Ce\n0.201683 0.798317 0.658996 Ce\n0.000000 0.000000 0.995899 Mn\n0.000000 0.000000 0.495899 Mn\n0.127709 0.872291 0.261675 Se\n0.127709 0.255417 0.261675 Se\n0.872291 0.127709 0.761675 Se\n0.529517 0.470483 0.445372 Se\n0.059034 0.529517 0.945372 Se\n0.255417 0.127709 0.761675 Se\n0.470483 0.529517 0.945372 Se\n0.470483 0.940966 0.945372 Se\n0.744583 0.872291 0.261675 Se\n0.872291 0.744583 0.761675 Se\n0.940966 0.470483 0.445372 Se\n0.529517 0.059034 0.445372 Se\n0.666667 0.333333 0.048702 O\n0.333333 0.666667 0.548702 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ce",
"Mn",
"Se",
"O"
],
"chemical_system": "Ce-Mn-O-Se",
"density": 6.419768326692139,
"density_atomic": 0.041978390069469046,
"volume": 571.7227354427591,
"volume_molar": 14.3458116188689,
"formula_full": "Ce8 Mn2 Se12 O2",
"formula_reduced": "Ce4MnSe6O",
"formula_anonymous": "ABC4D6",
"energy": -169.12814439,
"energy_per_atom": -7.047006016249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.75414439,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.336000Z",
"spacegroup": 186
},
{
"id": "mp-1214244",
"created_at": "2022-09-04T14:44:48.007302Z",
"structure_string": "Ce8 Ni2\n1.0\n0.000000 5.120005 5.120005\n5.120005 0.000000 5.120005\n5.120005 5.120005 0.000000\nCe Ni\n8 2\ndirect\n0.392067 0.392067 0.392067 Ce\n0.392067 0.392067 0.823799 Ce\n0.392067 0.823799 0.392067 Ce\n0.857933 0.857933 0.426201 Ce\n0.857933 0.857933 0.857933 Ce\n0.823799 0.392067 0.392067 Ce\n0.857933 0.426201 0.857933 Ce\n0.426201 0.857933 0.857933 Ce\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ce",
"Ni"
],
"chemical_system": "Ce-Ni",
"density": 7.660180620595503,
"density_atomic": 0.03725279384546809,
"volume": 268.436242432768,
"volume_molar": 16.165608370156136,
"formula_full": "Ce8 Ni2",
"formula_reduced": "Ce4Ni",
"formula_anonymous": "AB4",
"energy": -56.17836804,
"energy_per_atom": -5.617836804,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.17836804,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3421546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.843000Z",
"spacegroup": 227
}
]
}