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_stable&page=68",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=66",
"results": [
{
"id": "mp-1094259",
"created_at": "2022-09-04T14:48:20.464759Z",
"structure_string": "Hf6 Mg2\n1.0\n3.142137 -5.442341 0.000000\n3.142137 5.442341 0.000000\n0.000000 0.000000 5.104192\nHf Mg\n6 2\ndirect\n0.664444 0.832222 0.750000 Hf\n0.167778 0.335556 0.750000 Hf\n0.167778 0.832222 0.750000 Hf\n0.832222 0.664444 0.250000 Hf\n0.832222 0.167778 0.250000 Hf\n0.335556 0.167778 0.250000 Hf\n0.666667 0.333333 0.750000 Mg\n0.333333 0.666667 0.250000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hf",
"Mg"
],
"chemical_system": "Hf-Mg",
"density": 10.64938987825233,
"density_atomic": 0.045827073289887894,
"volume": 174.56929770300786,
"volume_molar": 13.141011039273225,
"formula_full": "Hf6 Mg2",
"formula_reduced": "Hf3Mg",
"formula_anonymous": "AB3",
"energy": -62.12523798,
"energy_per_atom": -7.7656547475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.12523798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1842995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:58.226000Z",
"spacegroup": 194
},
{
"id": "mp-1216893",
"created_at": "2022-09-04T14:48:20.468643Z",
"structure_string": "U7 Mo1\n1.0\n2.998514 0.000000 0.000000\n0.000000 5.147126 0.000000\n0.000000 0.000000 10.260758\nU Mo\n7 1\ndirect\n0.500000 0.500000 0.751736 U\n0.500000 0.500000 0.248264 U\n0.500000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.000000 0.762347 U\n0.000000 0.000000 0.237653 U\n0.000000 0.500000 0.500000 U\n0.000000 0.500000 0.000000 Mo\n",
"nsites": 8,
"nelements": 2,
"elements": [
"U",
"Mo"
],
"chemical_system": "Mo-U",
"density": 18.477353417215337,
"density_atomic": 0.0505172454092646,
"volume": 158.36176211090168,
"volume_molar": 11.920960280418559,
"formula_full": "U7 Mo1",
"formula_reduced": "U7Mo",
"formula_anonymous": "AB7",
"energy": -88.50150471,
"energy_per_atom": -11.06268808875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.50150471,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.053803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:03.246000Z",
"spacegroup": 47
},
{
"id": "mp-1093582",
"created_at": "2022-09-04T14:48:20.475609Z",
"structure_string": "Ba2 Cd1 Ge1\n1.0\n-6.775685 6.975361 9.852347\n6.775685 -6.975361 9.852347\n6.775685 6.975361 -9.852347\nBa Cd Ge\n2 1 1\ndirect\n0.000000 0.216915 0.216915 Ba\n0.000000 0.783085 0.783085 Ba\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Ge"
],
"chemical_system": "Ba-Cd-Ge",
"density": 0.4098347106356397,
"density_atomic": 0.0021475357602241505,
"volume": 1862.5999501784768,
"volume_molar": 280.42097698859436,
"formula_full": "Ba2 Cd1 Ge1",
"formula_reduced": "Ba2CdGe",
"formula_anonymous": "ABC2",
"energy": -5.11463111,
"energy_per_atom": -1.2786577775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.11463111,
"band_gap": 0.0671000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:07.151000Z",
"spacegroup": 71
},
{
"id": "mp-992141",
"created_at": "2022-09-04T14:48:20.508796Z",
"structure_string": "Cs2 I1 Br1 Cl6\n1.0\n0.000000 5.685921 5.685921\n5.685921 0.000000 5.685921\n5.685921 5.685921 0.000000\nCs I Br Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.500000 Br\n0.228160 0.771840 0.771840 Cl\n0.228160 0.771840 0.228160 Cl\n0.771840 0.228160 0.771840 Cl\n0.771840 0.771840 0.228160 Cl\n0.228160 0.228160 0.771840 Cl\n0.771840 0.228160 0.228160 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"I",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Cs-I",
"density": 3.095430474205742,
"density_atomic": 0.027199914593221183,
"volume": 367.64821322241283,
"volume_molar": 22.140292901878635,
"formula_full": "Cs2 I1 Br1 Cl6",
"formula_reduced": "Cs2IBrCl6",
"formula_anonymous": "ABC2D6",
"energy": -28.22651535,
"energy_per_atom": -2.822651535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.54251535,
"band_gap": 0.8589,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:08.922000Z",
"spacegroup": 225
},
{
"id": "mp-18841",
"created_at": "2022-09-04T14:48:20.680829Z",
"structure_string": "La1 Cr1 O3\n1.0\n3.927151 0.000000 0.000000\n0.000000 3.927151 0.000000\n0.000000 0.000000 3.927151\nLa Cr O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Cr",
"O"
],
"chemical_system": "Cr-La-O",
"density": 6.549860163598633,
"density_atomic": 0.08255382555859862,
"volume": 60.56654511365902,
"volume_molar": 7.294805200426895,
"formula_full": "La1 Cr1 O3",
"formula_reduced": "LaCrO3",
"formula_anonymous": "ABC3",
"energy": -44.95875858,
"energy_per_atom": -8.991751716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.89875858,
"band_gap": 1.9038999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9993818,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:30.686000Z",
"spacegroup": 221
},
{
"id": "mp-1201135",
"created_at": "2022-09-04T14:48:20.447567Z",
"structure_string": "Ti18 Cu4 B16 Ru36\n1.0\n17.614295 0.000000 0.000000\n0.000000 17.614295 0.000000\n0.000000 0.000000 2.994956\nTi Cu B Ru\n18 4 16 36\ndirect\n0.804122 0.304122 0.500000 Ti\n0.195878 0.695878 0.500000 Ti\n0.304122 0.195878 0.500000 Ti\n0.695878 0.804122 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.687980 0.535023 0.500000 Ti\n0.312020 0.464977 0.500000 Ti\n0.187980 0.964977 0.500000 Ti\n0.812020 0.035023 0.500000 Ti\n0.464977 0.687980 0.500000 Ti\n0.535023 0.312020 0.500000 Ti\n0.035023 0.187980 0.500000 Ti\n0.964977 0.812020 0.500000 Ti\n0.829132 0.670868 0.500000 Ti\n0.170868 0.329132 0.500000 Ti\n0.329132 0.829132 0.500000 Ti\n0.670868 0.170868 0.500000 Ti\n0.950753 0.549247 0.500000 Cu\n0.049247 0.450753 0.500000 Cu\n0.450753 0.950753 0.500000 Cu\n0.549247 0.049247 0.500000 Cu\n0.669484 0.378561 0.500000 B\n0.330516 0.621439 0.500000 B\n0.169484 0.121439 0.500000 B\n0.830516 0.878561 0.500000 B\n0.621439 0.669484 0.500000 B\n0.378561 0.330516 0.500000 B\n0.878561 0.169484 0.500000 B\n0.121439 0.830516 0.500000 B\n0.835551 0.462380 0.500000 B\n0.164449 0.537620 0.500000 B\n0.335551 0.037620 0.500000 B\n0.664449 0.962380 0.500000 B\n0.537620 0.835551 0.500000 B\n0.462380 0.164449 0.500000 B\n0.962380 0.335551 0.500000 B\n0.037620 0.664449 0.500000 B\n0.753397 0.418971 0.000000 Ru\n0.246603 0.581029 0.000000 Ru\n0.253397 0.081029 0.000000 Ru\n0.746603 0.918971 0.000000 Ru\n0.581029 0.753397 0.000000 Ru\n0.418971 0.246603 0.000000 Ru\n0.918971 0.253397 0.000000 Ru\n0.081029 0.746603 0.000000 Ru\n0.915405 0.415405 0.000000 Ru\n0.084595 0.584595 0.000000 Ru\n0.415405 0.084595 0.000000 Ru\n0.584595 0.915405 0.000000 Ru\n0.826631 0.551446 0.000000 Ru\n0.173369 0.448554 0.000000 Ru\n0.326631 0.948554 0.000000 Ru\n0.673369 0.051446 0.000000 Ru\n0.448554 0.826631 0.000000 Ru\n0.551446 0.173369 0.000000 Ru\n0.051446 0.326631 0.000000 Ru\n0.948554 0.673369 0.000000 Ru\n0.669022 0.288966 0.000000 Ru\n0.330978 0.711034 0.000000 Ru\n0.169022 0.211034 0.000000 Ru\n0.830978 0.788966 0.000000 Ru\n0.711034 0.669022 0.000000 Ru\n0.288966 0.330978 0.000000 Ru\n0.788966 0.169022 0.000000 Ru\n0.211034 0.830978 0.000000 Ru\n0.597375 0.429982 0.000000 Ru\n0.402625 0.570018 0.000000 Ru\n0.097375 0.070018 0.000000 Ru\n0.902625 0.929982 0.000000 Ru\n0.570018 0.597375 0.000000 Ru\n0.429982 0.402625 0.000000 Ru\n0.929982 0.097375 0.000000 Ru\n0.070018 0.902625 0.000000 Ru\n",
"nsites": 74,
"nelements": 4,
"elements": [
"Ti",
"Cu",
"B",
"Ru"
],
"chemical_system": "B-Cu-Ru-Ti",
"density": 8.805132411431519,
"density_atomic": 0.07963623917852246,
"volume": 929.2251965102525,
"volume_molar": 7.562060717734328,
"formula_full": "Ti18 Cu4 B16 Ru36",
"formula_reduced": "Ti9Cu2(B4Ru9)2",
"formula_anonymous": "A2B8C9D18",
"energy": -637.68929259,
"energy_per_atom": -8.617422872837839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -637.68929259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3189408,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:27.302000Z",
"spacegroup": 127
},
{
"id": "mp-30155",
"created_at": "2022-09-04T14:48:20.532363Z",
"structure_string": "Ce6 Si2 Pd10\n1.0\n-3.665359 3.788498 6.533499\n3.665359 -3.788498 6.533499\n3.665359 3.788498 -6.533499\nCe Si Pd\n6 2 10\ndirect\n0.224237 0.450418 0.773819 Ce\n0.775763 0.549582 0.226181 Ce\n0.823401 0.049582 0.773819 Ce\n0.176599 0.950418 0.226181 Ce\n0.382351 0.250000 0.132351 Ce\n0.617649 0.750000 0.867649 Ce\n0.782543 0.250000 0.532543 Si\n0.217457 0.750000 0.467457 Si\n0.167946 0.402571 0.360384 Pd\n0.832054 0.192438 0.234625 Pd\n0.457813 0.097429 0.765375 Pd\n0.542187 0.307562 0.639616 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.457813 0.692438 0.360384 Pd\n0.542187 0.902571 0.234625 Pd\n0.167946 0.807562 0.765375 Pd\n0.832054 0.597429 0.639616 Pd\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Pd"
],
"chemical_system": "Ce-Pd-Si",
"density": 8.97329878760749,
"density_atomic": 0.049600163134931916,
"volume": 362.90203221777585,
"volume_molar": 12.141372889475006,
"formula_full": "Ce6 Si2 Pd10",
"formula_reduced": "Ce3SiPd5",
"formula_anonymous": "AB3C5",
"energy": -113.43309766,
"energy_per_atom": -6.301838758888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.43309766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.020653,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:01.551000Z",
"spacegroup": 74
},
{
"id": "mp-3777",
"created_at": "2022-09-04T14:48:20.533189Z",
"structure_string": "Ba4 Si4 N8\n1.0\n2.828746 -5.796127 0.000000\n2.828746 5.796127 0.000000\n0.000000 0.000000 7.652871\nBa Si N\n4 4 8\ndirect\n0.163635 0.836365 0.563736 Ba\n0.836365 0.163635 0.436264 Ba\n0.336365 0.663635 0.063736 Ba\n0.663635 0.336365 0.936264 Ba\n0.951488 0.048512 0.859747 Si\n0.548512 0.451488 0.359747 Si\n0.048512 0.951488 0.140253 Si\n0.451488 0.548512 0.640253 Si\n0.154602 0.345398 0.750000 N\n0.345398 0.154602 0.250000 N\n0.845398 0.654602 0.250000 N\n0.654602 0.845398 0.750000 N\n0.100818 0.899182 0.920201 N\n0.600818 0.399182 0.579799 N\n0.399182 0.600818 0.420201 N\n0.899182 0.100818 0.079799 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Si",
"N"
],
"chemical_system": "Ba-N-Si",
"density": 5.1196171003850015,
"density_atomic": 0.06375786247131557,
"volume": 250.94944183861784,
"volume_molar": 9.445330389972437,
"formula_full": "Ba4 Si4 N8",
"formula_reduced": "BaSiN2",
"formula_anonymous": "ABC2",
"energy": -116.98315693,
"energy_per_atom": -7.311447308125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.09515693,
"band_gap": 2.9202000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.51e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:59.926000Z",
"spacegroup": 64
},
{
"id": "mp-1185888",
"created_at": "2022-09-04T14:48:20.544652Z",
"structure_string": "Mg12 H12 N12\n1.0\n11.607031 0.000000 0.000000\n-5.803515 10.051983 0.000000\n0.000000 0.000000 3.714972\nMg H N\n12 12 12\ndirect\n0.416647 0.135030 0.000000 Mg\n0.864970 0.281618 0.000000 Mg\n0.281618 0.416648 0.000000 Mg\n0.718383 0.583353 0.000000 Mg\n0.135031 0.718383 0.000000 Mg\n0.583353 0.864970 0.000000 Mg\n0.645611 0.070596 0.500001 Mg\n0.424985 0.354389 0.500001 Mg\n0.070596 0.424985 0.500001 Mg\n0.929404 0.575015 0.500001 Mg\n0.575015 0.645611 0.500001 Mg\n0.354389 0.929404 0.500001 Mg\n0.809861 0.055819 0.000000 H\n0.245959 0.190139 0.000000 H\n0.055819 0.245959 0.000000 H\n0.944180 0.754042 0.000000 H\n0.754042 0.809861 0.000000 H\n0.190139 0.944180 0.000000 H\n0.573657 0.239558 0.500001 H\n0.760442 0.334099 0.500001 H\n0.665901 0.426343 0.500001 H\n0.334099 0.573657 0.500001 H\n0.239558 0.665901 0.500001 H\n0.426343 0.760442 0.500001 H\n0.731638 0.074067 0.000000 N\n0.342429 0.268362 0.000000 N\n0.074068 0.342430 0.000000 N\n0.925932 0.657570 0.000000 N\n0.657571 0.731638 0.000000 N\n0.268363 0.925933 0.000000 N\n0.507549 0.139020 0.500001 N\n0.860980 0.368528 0.500001 N\n0.631472 0.492451 0.500001 N\n0.368528 0.507549 0.500001 N\n0.139021 0.631472 0.500001 N\n0.492451 0.860980 0.500001 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mg",
"H",
"N"
],
"chemical_system": "H-Mg-N",
"density": 1.8076379140909309,
"density_atomic": 0.08305658418182586,
"volume": 433.43944799354495,
"volume_molar": 7.250648240982854,
"formula_full": "Mg12 H12 N12",
"formula_reduced": "MgHN",
"formula_anonymous": "ABC",
"energy": -186.85809747,
"energy_per_atom": -5.190502707499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.52609747,
"band_gap": 2.2587,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024366,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:54.931000Z",
"spacegroup": 175
},
{
"id": "mp-720593",
"created_at": "2022-09-04T14:48:20.575527Z",
"structure_string": "Na8 B20 H20 O44\n1.0\n6.571087 0.000000 0.000000\n0.000000 11.272699 0.000000\n0.000000 0.000000 12.119743\nNa B H O\n8 20 20 44\ndirect\n0.858692 0.503058 0.973573 Na\n0.141308 0.003058 0.026427 Na\n0.358692 0.003058 0.526427 Na\n0.641308 0.503058 0.473573 Na\n0.032513 0.177898 0.748525 Na\n0.967487 0.677898 0.251475 Na\n0.532513 0.677898 0.751475 Na\n0.467487 0.177898 0.248525 Na\n0.017846 0.507654 0.718002 B\n0.982154 0.007654 0.281998 B\n0.517846 0.007654 0.781998 B\n0.482154 0.507654 0.218002 B\n0.350772 0.421504 0.657480 B\n0.649228 0.921504 0.342520 B\n0.850772 0.921504 0.842520 B\n0.149228 0.421504 0.157480 B\n0.120266 0.518808 0.520108 B\n0.879734 0.018808 0.479892 B\n0.620266 0.018808 0.979892 B\n0.379734 0.518808 0.020108 B\n0.463940 0.213744 0.703281 B\n0.536060 0.713744 0.296719 B\n0.963940 0.713744 0.796719 B\n0.036060 0.213744 0.203281 B\n0.708753 0.373002 0.715220 B\n0.291247 0.873002 0.284780 B\n0.208753 0.873002 0.784780 B\n0.791247 0.373002 0.215220 B\n0.160939 0.520570 0.353454 H\n0.839061 0.020570 0.646546 H\n0.660939 0.020570 0.146546 H\n0.339061 0.520570 0.853454 H\n0.701469 0.663304 0.078579 H\n0.298531 0.163304 0.921421 H\n0.201469 0.163304 0.421421 H\n0.798531 0.663304 0.578579 H\n0.831224 0.768661 0.026395 H\n0.168776 0.268661 0.973605 H\n0.331224 0.268661 0.473605 H\n0.668776 0.768661 0.526395 H\n0.705142 0.266392 0.906175 H\n0.294858 0.766392 0.093825 H\n0.205142 0.766392 0.593825 H\n0.794858 0.266392 0.406175 H\n0.663744 0.254472 0.031126 H\n0.336256 0.754472 0.968874 H\n0.163744 0.754472 0.468874 H\n0.836256 0.254472 0.531126 H\n0.984211 0.550564 0.601619 O\n0.015789 0.050564 0.398381 O\n0.484211 0.050564 0.898381 O\n0.515789 0.550564 0.101619 O\n0.923284 0.594921 0.794179 O\n0.076716 0.094921 0.205821 O\n0.423284 0.094921 0.705821 O\n0.576716 0.594921 0.294179 O\n0.318788 0.290360 0.666171 O\n0.681212 0.790360 0.333829 O\n0.818788 0.790360 0.833829 O\n0.181212 0.290360 0.166171 O\n0.294937 0.455628 0.541927 O\n0.705063 0.955628 0.458073 O\n0.794937 0.955628 0.958073 O\n0.205063 0.455628 0.041927 O\n0.233815 0.489019 0.737766 O\n0.766185 0.989019 0.262234 O\n0.733815 0.989019 0.762234 O\n0.266185 0.489019 0.237766 O\n0.907908 0.394693 0.736305 O\n0.092092 0.894693 0.263695 O\n0.407908 0.894693 0.763695 O\n0.592092 0.394693 0.236305 O\n0.570439 0.450910 0.672899 O\n0.429561 0.950910 0.327101 O\n0.070439 0.950910 0.827101 O\n0.929561 0.450910 0.172899 O\n0.075011 0.557600 0.414382 O\n0.924989 0.057600 0.585618 O\n0.575011 0.057600 0.085618 O\n0.424989 0.557600 0.914382 O\n0.653801 0.254739 0.739242 O\n0.346199 0.754739 0.260758 O\n0.153801 0.754739 0.760758 O\n0.846199 0.254739 0.239242 O\n0.841241 0.695246 0.069194 O\n0.158759 0.195246 0.930806 O\n0.341241 0.195246 0.430806 O\n0.658759 0.695246 0.569194 O\n0.712499 0.310152 0.975882 O\n0.287501 0.810152 0.024118 O\n0.212499 0.810152 0.524118 O\n0.787501 0.310152 0.475882 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Na",
"B",
"H",
"O"
],
"chemical_system": "B-H-Na-O",
"density": 2.0795118284745917,
"density_atomic": 0.10247768091263458,
"volume": 897.7564595595491,
"volume_molar": 5.876538877898753,
"formula_full": "Na8 B20 H20 O44",
"formula_reduced": "Na2B5H5O11",
"formula_anonymous": "A2B5C5D11",
"energy": -639.46830113,
"energy_per_atom": -6.950742403586957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.24030113,
"band_gap": 4.9627,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:50.331000Z",
"spacegroup": 33
},
{
"id": "mp-1035964",
"created_at": "2022-09-04T14:48:20.576998Z",
"structure_string": "Cs1 K1 Mg14 O15\n1.0\n4.208868 0.000000 0.000000\n0.000000 8.536282 0.000000\n0.000000 0.000000 9.989533\nCs K Mg O\n1 1 14 15\ndirect\n0.000000 0.500000 0.605127 Cs\n0.000000 0.000000 0.041645 K\n0.000000 0.500000 0.032952 Mg\n0.000000 0.000000 0.498087 Mg\n0.500000 0.757326 0.002626 Mg\n0.500000 0.242674 0.002626 Mg\n0.500000 0.741654 0.504171 Mg\n0.500000 0.258346 0.504171 Mg\n0.500000 0.000000 0.726393 Mg\n0.500000 0.500000 0.811553 Mg\n0.500000 0.000000 0.289734 Mg\n0.500000 0.500000 0.250398 Mg\n0.000000 0.785759 0.768797 Mg\n0.000000 0.214241 0.768797 Mg\n0.000000 0.745447 0.280861 Mg\n0.000000 0.254553 0.280861 Mg\n0.000000 0.000000 0.709212 O\n0.000000 0.000000 0.286857 O\n0.000000 0.500000 0.228830 O\n0.500000 0.722293 0.728494 O\n0.500000 0.277707 0.728494 O\n0.500000 0.765197 0.219962 O\n0.500000 0.234803 0.219962 O\n0.500000 0.000000 0.928185 O\n0.500000 0.500000 0.006519 O\n0.500000 0.000000 0.504323 O\n0.500000 0.500000 0.450312 O\n0.000000 0.712480 0.953367 O\n0.000000 0.287520 0.953367 O\n0.000000 0.765155 0.481657 O\n0.000000 0.234845 0.481657 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cs",
"K",
"Mg",
"O"
],
"chemical_system": "Cs-K-Mg-O",
"density": 3.48049140273701,
"density_atomic": 0.08637388392347976,
"volume": 358.9047822309748,
"volume_molar": 6.9721778001034735,
"formula_full": "Cs1 K1 Mg14 O15",
"formula_reduced": "CsKMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -178.62481819,
"energy_per_atom": -5.762090909354839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.31981819,
"band_gap": 2.1985,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:35.745000Z",
"spacegroup": 25
},
{
"id": "mp-21172",
"created_at": "2022-09-04T14:48:21.247749Z",
"structure_string": "Pu1 Pb3\n1.0\n4.812079 0.000000 0.000000\n0.000000 4.812079 0.000000\n0.000000 0.000000 4.812079\nPu Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.000000 0.500000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pu",
"Pb"
],
"chemical_system": "Pb-Pu",
"density": 12.899358105380037,
"density_atomic": 0.0358972967888589,
"volume": 111.42900323462355,
"volume_molar": 16.776028555634955,
"formula_full": "Pu1 Pb3",
"formula_reduced": "PuPb3",
"formula_anonymous": "AB3",
"energy": -23.83327399,
"energy_per_atom": -5.9583184975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.83327399,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0812084,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:00.241000Z",
"spacegroup": 221
}
]
}