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=-energy_above_hull&page=34",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=32",
"results": [
{
"id": "mp-1026750",
"created_at": "2022-09-04T14:45:56.379291Z",
"structure_string": "La1 Mg14 Cr1\n1.0\n6.555687 -0.000000 -0.000000\n-3.277844 5.677391 0.000000\n0.000000 0.000000 10.317156\nLa Mg Cr\n1 14 1\ndirect\n0.166667 0.333333 0.125000 La\n0.177760 0.838879 0.125000 Mg\n0.166109 0.833054 0.625000 Mg\n0.661121 0.322240 0.125000 Mg\n0.666946 0.333891 0.625000 Mg\n0.661121 0.838879 0.125000 Mg\n0.666946 0.833054 0.625000 Mg\n0.333574 0.166426 0.385313 Mg\n0.333574 0.166426 0.864687 Mg\n0.333574 0.667149 0.385313 Mg\n0.333574 0.667149 0.864687 Mg\n0.832851 0.166426 0.385313 Mg\n0.832851 0.166426 0.864687 Mg\n0.833333 0.666667 0.369198 Mg\n0.833333 0.666667 0.880802 Mg\n0.166667 0.333333 0.625000 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Mg",
"Cr"
],
"chemical_system": "Cr-La-Mg",
"density": 2.2969783787685105,
"density_atomic": 0.04166707077158023,
"volume": 383.99627580523577,
"volume_molar": 14.452997651343201,
"formula_full": "La1 Mg14 Cr1",
"formula_reduced": "LaMg14Cr",
"formula_anonymous": "ABC14",
"energy": -35.37391862,
"energy_per_atom": -2.21086991375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.37391862,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5421398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.735000Z",
"spacegroup": 187
},
{
"id": "mp-4603",
"created_at": "2022-09-04T14:45:56.388816Z",
"structure_string": "Nd3 Co13 B2\n1.0\n2.536269 -4.392946 0.000000\n2.536269 4.392946 0.000000\n0.000000 0.000000 10.776098\nNd Co B\n3 13 2\ndirect\n0.000000 0.000000 0.677225 Nd\n0.000000 0.000000 0.322775 Nd\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.865485 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.333333 0.666667 0.318193 Co\n0.666667 0.333333 0.318193 Co\n0.666667 0.333333 0.681807 Co\n0.333333 0.666667 0.681807 Co\n0.500000 0.000000 0.134515 Co\n0.500000 0.500000 0.134515 Co\n0.000000 0.500000 0.134515 Co\n0.500000 0.000000 0.865485 Co\n0.500000 0.500000 0.865485 Co\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Nd",
"Co",
"B"
],
"chemical_system": "B-Co-Nd",
"density": 8.43989206899289,
"density_atomic": 0.07496003814701005,
"volume": 240.12794610241232,
"volume_molar": 8.033801621324558,
"formula_full": "Nd3 Co13 B2",
"formula_reduced": "Nd3Co13B2",
"formula_anonymous": "A2B3C13",
"energy": -122.78457614,
"energy_per_atom": -6.821365341111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.78457614,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0398437,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.469000Z",
"spacegroup": 191
},
{
"id": "mp-1212748",
"created_at": "2022-09-04T14:45:56.393675Z",
"structure_string": "Fe3 As2 O8\n1.0\n-0.129732 0.000000 -4.806996\n-4.825908 -7.031428 1.112046\n-4.825908 7.031428 1.112046\nFe As O\n3 2 8\ndirect\n0.000000 0.599495 0.400505 Fe\n0.000000 0.400505 0.599495 Fe\n0.000000 0.000000 0.000000 Fe\n0.628589 0.688623 0.688623 As\n0.371411 0.311377 0.311377 As\n0.766545 0.537509 0.748592 O\n0.233455 0.462491 0.251408 O\n0.233455 0.251408 0.462491 O\n0.766545 0.748592 0.537509 O\n0.665625 0.867566 0.867566 O\n0.334375 0.132434 0.132434 O\n0.731061 0.375511 0.375511 O\n0.268939 0.624489 0.624489 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-O",
"density": 2.252965553697048,
"density_atomic": 0.039602675879225745,
"volume": 328.2606468220843,
"volume_molar": 15.20639862408645,
"formula_full": "Fe3 As2 O8",
"formula_reduced": "Fe3(AsO4)2",
"formula_anonymous": "A2B3C8",
"energy": -92.72704909,
"energy_per_atom": -7.13284993,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.46304909,
"band_gap": 1.7859,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.874000Z",
"spacegroup": 12
},
{
"id": "mp-4",
"created_at": "2022-09-04T14:45:56.396145Z",
"structure_string": "Nd1\n1.0\n-2.066667 2.066667 2.066667\n2.066667 -2.066667 2.066667\n2.066667 2.066667 -2.066667\nNd\n1\ndirect\n0.000000 0.000000 0.000000 Nd\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Nd"
],
"chemical_system": "Nd",
"density": 6.783742073945273,
"density_atomic": 0.028322298403343386,
"volume": 35.307868936299045,
"volume_molar": 21.262895667002432,
"formula_full": "Nd1",
"formula_reduced": "Nd",
"formula_anonymous": "A",
"energy": -4.62818377,
"energy_per_atom": -4.62818377,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.62818377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5567615,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.846000Z",
"spacegroup": 229
},
{
"id": "mp-1212643",
"created_at": "2022-09-04T14:45:56.406225Z",
"structure_string": "H4 Pb12 Cl16 O4 F4\n1.0\n7.868862 0.000000 0.000000\n0.000000 7.314037 0.000000\n0.000000 3.456085 16.780227\nH Pb Cl O F\n4 12 16 4 4\ndirect\n0.889443 0.986970 0.252237 H\n0.110557 0.013030 0.747763 H\n0.389443 0.013030 0.247763 H\n0.610557 0.986970 0.752237 H\n0.881934 0.658102 0.182853 Pb\n0.118066 0.341898 0.817147 Pb\n0.381934 0.341898 0.317147 Pb\n0.618066 0.658102 0.682853 Pb\n0.857919 0.252271 0.044483 Pb\n0.142081 0.747729 0.955517 Pb\n0.357919 0.747729 0.455517 Pb\n0.642081 0.252271 0.544483 Pb\n0.876960 0.719162 0.450771 Pb\n0.123040 0.280838 0.549229 Pb\n0.376960 0.280838 0.049229 Pb\n0.623040 0.719162 0.950771 Pb\n0.634094 0.923146 0.096150 Cl\n0.365906 0.076854 0.903850 Cl\n0.134094 0.076854 0.403850 Cl\n0.865906 0.923146 0.596150 Cl\n0.131269 0.917724 0.098882 Cl\n0.868731 0.082276 0.901118 Cl\n0.631269 0.082276 0.401118 Cl\n0.368731 0.917724 0.598882 Cl\n0.624976 0.643844 0.324575 Cl\n0.375024 0.356156 0.675425 Cl\n0.124976 0.356156 0.175425 Cl\n0.875024 0.643844 0.824575 Cl\n0.636041 0.349168 0.179037 Cl\n0.363959 0.650832 0.820963 Cl\n0.136041 0.650832 0.320963 Cl\n0.863959 0.349168 0.679037 Cl\n0.385544 0.598662 0.019316 O\n0.614456 0.401338 0.980684 O\n0.885544 0.401338 0.480684 O\n0.114456 0.598662 0.519316 O\n0.879379 0.614289 0.038512 F\n0.120621 0.385711 0.961488 F\n0.379379 0.385711 0.461488 F\n0.620621 0.614289 0.538512 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"H",
"Pb",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-H-O-Pb",
"density": 5.498142080775664,
"density_atomic": 0.04141837709007289,
"volume": 965.7548849152555,
"volume_molar": 14.539779641543172,
"formula_full": "H4 Pb12 Cl16 O4 F4",
"formula_reduced": "HPb3Cl4OF",
"formula_anonymous": "ABCD3E4",
"energy": -163.33310472999997,
"energy_per_atom": -4.083327618249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.91310473,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8250928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.800000Z",
"spacegroup": 14
},
{
"id": "mp-1214661",
"created_at": "2022-09-04T14:45:57.657144Z",
"structure_string": "Ba2 Ho1 Co1 Cu2 O7\n1.0\n3.849251 0.000000 0.000000\n0.000000 3.913246 0.000000\n0.000000 0.000000 11.821597\nBa Ho Co Cu O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.184355 Ba\n0.500000 0.500000 0.815645 Ba\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.359451 Cu\n0.000000 0.000000 0.640549 Cu\n0.500000 0.000000 0.379316 O\n0.500000 0.000000 0.620684 O\n0.000000 0.000000 0.153133 O\n0.000000 0.000000 0.846867 O\n0.000000 0.500000 0.379227 O\n0.000000 0.500000 0.620773 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Ba",
"Ho",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-Ho-O",
"density": 6.878339432215336,
"density_atomic": 0.07300520435000672,
"volume": 178.0694967673055,
"volume_molar": 8.248919804577529,
"formula_full": "Ba2 Ho1 Co1 Cu2 O7",
"formula_reduced": "Ba2HoCoCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -87.36283851,
"energy_per_atom": -6.720218346923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.91583851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2367793,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.620000Z",
"spacegroup": 47
},
{
"id": "mp-603935",
"created_at": "2022-09-04T14:45:56.407129Z",
"structure_string": "Sr4 Cr4 O16\n1.0\n8.340323 0.000000 0.000000\n0.000000 7.070519 0.000000\n0.000000 0.270797 7.337755\nSr Cr O\n4 4 16\ndirect\n0.953871 0.242454 0.169646 Sr\n0.453871 0.257546 0.830354 Sr\n0.046129 0.757546 0.830354 Sr\n0.546129 0.742454 0.169646 Sr\n0.498839 0.715799 0.722197 Cr\n0.501161 0.284201 0.277803 Cr\n0.001161 0.215799 0.722197 Cr\n0.998839 0.784201 0.277803 Cr\n0.474954 0.082864 0.170620 O\n0.525046 0.917136 0.829380 O\n0.134938 0.935582 0.194364 O\n0.822247 0.878291 0.209761 O\n0.974954 0.417136 0.829380 O\n0.492943 0.258812 0.500532 O\n0.865062 0.064418 0.805636 O\n0.322247 0.621709 0.790239 O\n0.025046 0.582864 0.170620 O\n0.507057 0.741188 0.499468 O\n0.007057 0.758812 0.500532 O\n0.634938 0.564418 0.805636 O\n0.365062 0.435582 0.194364 O\n0.677753 0.378291 0.209761 O\n0.177753 0.121709 0.790239 O\n0.992943 0.241188 0.499468 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sr",
"Cr",
"O"
],
"chemical_system": "Cr-O-Sr",
"density": 3.12549431896953,
"density_atomic": 0.05546434274290792,
"volume": 432.71043724878206,
"volume_molar": 10.857679839305469,
"formula_full": "Sr4 Cr4 O16",
"formula_reduced": "SrCrO4",
"formula_anonymous": "ABC4",
"energy": -181.20509336,
"energy_per_atom": -7.550212223333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.21709336,
"band_gap": 2.5639,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.615000Z",
"spacegroup": 14
},
{
"id": "mp-774876",
"created_at": "2022-09-04T14:45:56.408582Z",
"structure_string": "Ti3 V1 Sb2 P6 O24\n1.0\n7.801206 -4.359864 0.000000\n7.801206 4.359864 0.000000\n5.364608 0.000000 7.147602\nTi V Sb P O\n3 1 2 6 24\ndirect\n0.351258 0.351258 0.351258 Ti\n0.147179 0.147179 0.147179 Ti\n0.648812 0.648812 0.648812 Ti\n0.854332 0.854332 0.854332 V\n0.996687 0.996687 0.996687 Sb\n0.497361 0.497361 0.497361 Sb\n0.042434 0.458694 0.749974 P\n0.458694 0.749974 0.042434 P\n0.749974 0.042434 0.458694 P\n0.252115 0.959036 0.540055 P\n0.540055 0.252115 0.959036 P\n0.959036 0.540055 0.252115 P\n0.495141 0.699007 0.882167 O\n0.699007 0.882167 0.495141 O\n0.882167 0.495141 0.699007 O\n0.062309 0.266665 0.916470 O\n0.017277 0.611694 0.795407 O\n0.233637 0.430903 0.580627 O\n0.266665 0.916470 0.062309 O\n0.430903 0.580627 0.233637 O\n0.198449 0.995474 0.382808 O\n0.580627 0.233637 0.430903 O\n0.088743 0.942260 0.730970 O\n0.382808 0.198449 0.995474 O\n0.611694 0.795407 0.017277 O\n0.916470 0.062309 0.266665 O\n0.419464 0.769433 0.560186 O\n0.795407 0.017277 0.611694 O\n0.560186 0.419464 0.769433 O\n0.730970 0.088743 0.942260 O\n0.769433 0.560186 0.419464 O\n0.995474 0.382808 0.198449 O\n0.942260 0.730970 0.088743 O\n0.117903 0.499402 0.305667 O\n0.305667 0.117903 0.499402 O\n0.499402 0.305667 0.117903 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"V",
"Sb",
"P",
"O"
],
"chemical_system": "O-P-Sb-Ti-V",
"density": 3.442210916634159,
"density_atomic": 0.07404188300879076,
"volume": 486.2112974048193,
"volume_molar": 8.133424644650123,
"formula_full": "Ti3 V1 Sb2 P6 O24",
"formula_reduced": "Ti3VSb2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -289.32755762,
"energy_per_atom": -8.036876600555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.13955762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0006693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.648000Z",
"spacegroup": 146
},
{
"id": "mp-1222036",
"created_at": "2022-09-04T14:45:56.416968Z",
"structure_string": "Mn4 Co1 Ni3 Ge4\n1.0\n3.690183 0.000000 0.000000\n0.000000 5.953757 0.000000\n0.000000 0.027603 7.096893\nMn Co Ni Ge\n4 1 3 4\ndirect\n0.000000 0.532576 0.680209 Mn\n0.000000 0.032682 0.822158 Mn\n0.500000 0.468460 0.320041 Mn\n0.500000 0.966448 0.178389 Mn\n0.000000 0.647319 0.057365 Co\n0.000000 0.144822 0.441737 Ni\n0.500000 0.352288 0.940951 Ni\n0.500000 0.853334 0.558757 Ni\n0.000000 0.258375 0.126718 Ge\n0.000000 0.753620 0.371670 Ge\n0.500000 0.744465 0.876172 Ge\n0.500000 0.245611 0.625832 Ge\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mn",
"Co",
"Ni",
"Ge"
],
"chemical_system": "Co-Ge-Mn-Ni",
"density": 7.937575238904692,
"density_atomic": 0.07696158082050586,
"volume": 155.9219531624107,
"volume_molar": 7.824866245984703,
"formula_full": "Mn4 Co1 Ni3 Ge4",
"formula_reduced": "Mn4CoNi3Ge4",
"formula_anonymous": "AB3C4D4",
"energy": -82.47428444,
"energy_per_atom": -6.872857036666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.47428444,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1421302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.113000Z",
"spacegroup": 6
},
{
"id": "mp-752634",
"created_at": "2022-09-04T14:45:56.418715Z",
"structure_string": "Li2 V4 O5 F8\n1.0\n1.847936 6.208803 0.000000\n-1.847936 6.208803 0.000000\n0.000000 1.995262 10.386370\nLi V O F\n2 4 5 8\ndirect\n0.420051 0.420051 0.634769 Li\n0.579949 0.579949 0.365231 Li\n0.354945 0.354945 0.995600 V\n0.280249 0.280249 0.382273 V\n0.719751 0.719751 0.617727 V\n0.645055 0.645055 0.004400 V\n0.236290 0.236290 0.585631 O\n0.182025 0.182025 0.992310 O\n0.817975 0.817975 0.007690 O\n0.763710 0.763710 0.414369 O\n0.500000 0.500000 0.000000 O\n0.381000 0.381000 0.816709 F\n0.427434 0.427434 0.402001 F\n0.874111 0.874111 0.623403 F\n0.319872 0.319872 0.200448 F\n0.680128 0.680128 0.799552 F\n0.125889 0.125889 0.376597 F\n0.572566 0.572566 0.597999 F\n0.619000 0.619000 0.183291 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.1326937147525524,
"density_atomic": 0.07971958133149586,
"volume": 238.335421268619,
"volume_molar": 7.554155026176428,
"formula_full": "Li2 V4 O5 F8",
"formula_reduced": "Li2V4O5F8",
"formula_anonymous": "A2B4C5D8",
"energy": -133.49113071,
"energy_per_atom": -7.025848984736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.56013071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0052109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.471000Z",
"spacegroup": 12
},
{
"id": "mp-989472",
"created_at": "2022-09-04T14:45:56.435898Z",
"structure_string": "B4 C6 N12\n1.0\n8.123618 -4.196780 0.000000\n8.123618 4.196780 0.000000\n5.955499 0.000000 6.938167\nB C N\n4 6 12\ndirect\n0.411241 0.411241 0.411241 B\n0.088759 0.088759 0.088759 B\n0.588759 0.588759 0.588759 B\n0.911241 0.911241 0.911241 B\n0.828050 0.671950 0.250000 C\n0.171950 0.328050 0.750000 C\n0.750000 0.171950 0.328050 C\n0.328050 0.750000 0.171950 C\n0.671950 0.250000 0.828050 C\n0.250000 0.828050 0.671950 C\n0.920801 0.081451 0.261424 N\n0.738576 0.079199 0.918549 N\n0.579199 0.238576 0.418549 N\n0.238576 0.418549 0.579199 N\n0.081451 0.261424 0.920801 N\n0.581451 0.420801 0.761424 N\n0.079199 0.918549 0.738576 N\n0.918549 0.738576 0.079199 N\n0.420801 0.761424 0.581451 N\n0.761424 0.581451 0.420801 N\n0.261424 0.920801 0.081451 N\n0.418549 0.579199 0.238576 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"B",
"C",
"N"
],
"chemical_system": "B-C-N",
"density": 0.9946975120898733,
"density_atomic": 0.04650313581313305,
"volume": 473.0863761188968,
"volume_molar": 12.949967039210451,
"formula_full": "B4 C6 N12",
"formula_reduced": "B2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy": -189.8786196,
"energy_per_atom": -8.630846345454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.5466196,
"band_gap": 2.4836,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.789000Z",
"spacegroup": 167
},
{
"id": "mp-541819",
"created_at": "2022-09-04T14:45:55.277134Z",
"structure_string": "Rb4 Hg2 B18 Se18\n1.0\n9.974288 0.000000 0.000000\n-4.761786 9.639108 0.000000\n-0.124615 -2.284697 11.084736\nRb Hg B Se\n4 2 18 18\ndirect\n0.791542 0.174355 0.001590 Rb\n0.208458 0.825645 0.998410 Rb\n0.175505 0.344155 0.504242 Rb\n0.824495 0.655845 0.495758 Rb\n0.325260 0.318493 0.074700 Hg\n0.674740 0.681507 0.925300 Hg\n0.515708 0.163287 0.551780 B\n0.484292 0.836713 0.448220 B\n0.662111 0.120013 0.586389 B\n0.337889 0.879987 0.413611 B\n0.486065 0.042111 0.647951 B\n0.513935 0.957889 0.352049 B\n0.339070 0.008273 0.538580 B\n0.660930 0.991727 0.461420 B\n0.423541 0.064044 0.406341 B\n0.576459 0.935956 0.593659 B\n0.621218 0.132027 0.436149 B\n0.378782 0.867973 0.563851 B\n0.751159 0.414860 0.713996 B\n0.248841 0.585140 0.286004 B\n0.251382 0.086821 0.779549 B\n0.748618 0.913179 0.220451 B\n0.569964 0.284423 0.260696 B\n0.430036 0.715577 0.739304 B\n0.556392 0.362405 0.626819 Se\n0.443608 0.637595 0.373181 Se\n0.838893 0.279767 0.694249 Se\n0.161107 0.720233 0.305751 Se\n0.447349 0.094696 0.819328 Se\n0.552651 0.905304 0.180672 Se\n0.163350 0.028547 0.609554 Se\n0.836650 0.971453 0.390446 Se\n0.363249 0.157044 0.290129 Se\n0.636751 0.842956 0.709871 Se\n0.743956 0.287227 0.347927 Se\n0.256044 0.712773 0.652073 Se\n0.868914 0.601250 0.813924 Se\n0.131086 0.398750 0.186076 Se\n0.129910 0.121801 0.900960 Se\n0.870090 0.878199 0.099040 Se\n0.607965 0.406782 0.144532 Se\n0.392035 0.593218 0.855468 Se\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"B",
"Se"
],
"chemical_system": "B-Hg-Rb-Se",
"density": 3.6755293863119607,
"density_atomic": 0.039409886666396075,
"volume": 1065.7224253276643,
"volume_molar": 15.280786800980438,
"formula_full": "Rb4 Hg2 B18 Se18",
"formula_reduced": "Rb2Hg(BSe)9",
"formula_anonymous": "AB2C9D9",
"energy": -214.37444546,
"energy_per_atom": -5.104153463333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.87844546,
"band_gap": 1.8297,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003932,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.192000Z",
"spacegroup": 2
}
]
}