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=161",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=159",
"results": [
{
"id": "mp-1246537",
"created_at": "2022-09-04T14:42:20.533375Z",
"structure_string": "Fe2 Ni1 N2\n1.0\n3.112579 -0.060027 -0.795170\n-1.608274 2.785613 0.000000\n-1.625705 -0.938601 6.700788\nFe Ni N\n2 1 2\ndirect\n0.856817 0.428409 0.142330 Fe\n0.143183 0.571591 0.857670 Fe\n0.000000 0.000000 0.500000 Ni\n0.409426 0.204713 0.807715 N\n0.590574 0.795287 0.192285 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"N"
],
"chemical_system": "Fe-N-Ni",
"density": 6.257209945372621,
"density_atomic": 0.09496574306875882,
"volume": 52.650564702893014,
"volume_molar": 6.3413822346861854,
"formula_full": "Fe2 Ni1 N2",
"formula_reduced": "Fe2NiN2",
"formula_anonymous": "AB2C2",
"energy": -39.80920343,
"energy_per_atom": -7.9618406859999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.08720343,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5924168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.855000Z",
"spacegroup": 166
},
{
"id": "mp-1072204",
"created_at": "2022-09-04T14:42:20.538917Z",
"structure_string": "Th1 N2\n1.0\n0.000000 2.843594 2.843594\n2.843594 0.000000 2.843594\n2.843594 2.843594 0.000000\nTh N\n1 2\ndirect\n0.500000 0.500000 0.500000 Th\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Th",
"N"
],
"chemical_system": "N-Th",
"density": 9.390217043788274,
"density_atomic": 0.06523617536027632,
"volume": 45.986754794131656,
"volume_molar": 9.231290348862188,
"formula_full": "Th1 N2",
"formula_reduced": "ThN2",
"formula_anonymous": "AB2",
"energy": -26.43575656,
"energy_per_atom": -8.811918853333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.71375656,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7094589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.012000Z",
"spacegroup": 225
},
{
"id": "mp-1097616",
"created_at": "2022-09-04T14:42:20.553182Z",
"structure_string": "Ta1 V1 W2\n1.0\n-4.554127 5.378907 7.653189\n4.554127 -5.378907 7.653189\n4.554127 5.378907 -7.653189\nTa V W\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 V\n0.000000 0.247061 0.247061 W\n0.000000 0.752939 0.752939 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"V",
"W"
],
"chemical_system": "Ta-V-W",
"density": 1.3276602105522426,
"density_atomic": 0.005334066040637276,
"volume": 749.8969771889267,
"volume_molar": 112.89962880325564,
"formula_full": "Ta1 V1 W2",
"formula_reduced": "TaVW2",
"formula_anonymous": "ABC2",
"energy": -26.51000733,
"energy_per_atom": -6.6275018325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.51000733,
"band_gap": 0.2004000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.592000Z",
"spacegroup": 71
},
{
"id": "mp-1018747",
"created_at": "2022-09-04T14:42:20.555078Z",
"structure_string": "La2 Sb2 Te2\n1.0\n4.424097 0.000000 0.000000\n0.000000 4.424097 0.000000\n0.000000 0.000000 9.688734\nLa Sb Te\n2 2 2\ndirect\n0.000000 0.500000 0.721083 La\n0.500000 0.000000 0.278917 La\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.371752 Te\n0.500000 0.000000 0.628248 Te\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Sb",
"Te"
],
"chemical_system": "La-Sb-Te",
"density": 6.799728119345446,
"density_atomic": 0.03163988794464217,
"volume": 189.63404707683318,
"volume_molar": 19.033382073085935,
"formula_full": "La2 Sb2 Te2",
"formula_reduced": "LaSbTe",
"formula_anonymous": "ABC",
"energy": -33.332472970000005,
"energy_per_atom": -5.555412161666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.10447297,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.67e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.324000Z",
"spacegroup": 129
},
{
"id": "mp-1220130",
"created_at": "2022-09-04T14:42:20.556887Z",
"structure_string": "Pr7 Y1 Fe56 B4\n1.0\n6.213660 -6.218746 0.000000\n6.213660 6.218746 0.000000\n0.000000 0.000000 12.133970\nPr Y Fe B\n7 1 56 4\ndirect\n0.643235 0.640375 0.500000 Pr\n0.359625 0.356765 0.500000 Pr\n0.142086 0.857914 0.000000 Pr\n0.857529 0.142471 0.000000 Pr\n0.231544 0.768456 0.500000 Pr\n0.268544 0.268343 0.000000 Pr\n0.731657 0.731456 0.000000 Pr\n0.770701 0.229299 0.500000 Y\n0.817397 0.182603 0.743854 Fe\n0.182008 0.817992 0.745687 Fe\n0.317866 0.317744 0.245873 Fe\n0.682256 0.682134 0.245873 Fe\n0.182008 0.817992 0.254313 Fe\n0.817397 0.182603 0.256146 Fe\n0.682256 0.682134 0.754127 Fe\n0.317866 0.317744 0.754127 Fe\n0.538005 0.139858 0.675132 Fe\n0.463806 0.861464 0.676041 Fe\n0.036057 0.360869 0.176798 Fe\n0.963395 0.638823 0.176807 Fe\n0.463806 0.861464 0.323959 Fe\n0.538005 0.139858 0.324868 Fe\n0.963395 0.638823 0.823193 Fe\n0.036057 0.360869 0.823202 Fe\n0.138536 0.536194 0.676041 Fe\n0.860142 0.461995 0.675132 Fe\n0.361177 0.036605 0.176807 Fe\n0.639131 0.963943 0.176798 Fe\n0.860142 0.461995 0.324868 Fe\n0.138536 0.536194 0.323959 Fe\n0.639131 0.963943 0.823202 Fe\n0.361177 0.036605 0.823193 Fe\n0.598821 0.401179 0.703686 Fe\n0.402096 0.597904 0.704923 Fe\n0.097634 0.098173 0.204818 Fe\n0.901827 0.902366 0.204818 Fe\n0.402096 0.597904 0.295077 Fe\n0.598821 0.401179 0.296314 Fe\n0.901827 0.902366 0.795182 Fe\n0.097634 0.098173 0.795182 Fe\n0.725456 0.934323 0.626929 Fe\n0.274641 0.067884 0.628014 Fe\n0.225255 0.567628 0.127883 Fe\n0.774569 0.432311 0.128303 Fe\n0.274641 0.067884 0.371986 Fe\n0.725456 0.934323 0.373071 Fe\n0.774569 0.432311 0.871697 Fe\n0.225255 0.567628 0.872117 Fe\n0.932116 0.725359 0.628014 Fe\n0.065677 0.274544 0.626929 Fe\n0.567689 0.225431 0.128303 Fe\n0.432372 0.774745 0.127883 Fe\n0.065677 0.274544 0.373071 Fe\n0.932116 0.725359 0.371986 Fe\n0.432372 0.774745 0.872117 Fe\n0.567689 0.225431 0.871697 Fe\n0.998985 0.001015 0.614448 Fe\n0.500157 0.499843 0.114744 Fe\n0.998985 0.001015 0.385552 Fe\n0.500157 0.499843 0.885256 Fe\n0.501493 0.001583 0.500000 Fe\n0.000218 0.499959 0.000000 Fe\n0.998417 0.498507 0.500000 Fe\n0.500041 0.999782 0.000000 Fe\n0.876405 0.876063 0.500000 B\n0.123937 0.123595 0.500000 B\n0.376878 0.623122 0.000000 B\n0.623549 0.376451 0.000000 B\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Pr",
"Y",
"Fe",
"B"
],
"chemical_system": "B-Fe-Pr-Y",
"density": 7.51844118443839,
"density_atomic": 0.072514640068164,
"volume": 937.7416744547003,
"volume_molar": 8.304724058947503,
"formula_full": "Pr7 Y1 Fe56 B4",
"formula_reduced": "Pr7Y(Fe14B)4",
"formula_anonymous": "AB4C7D56",
"energy": -544.43845136,
"energy_per_atom": -8.006447814117648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.43845136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 125.304954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.254000Z",
"spacegroup": 38
},
{
"id": "mp-866522",
"created_at": "2022-09-04T14:42:20.558185Z",
"structure_string": "Ca2 Sn1 S4\n1.0\n1.979812 6.960632 0.000000\n-1.979812 6.960632 0.000000\n0.000000 3.535933 6.206790\nCa Sn S\n2 1 4\ndirect\n0.710570 0.710570 0.307596 Ca\n0.289430 0.289430 0.692404 Ca\n0.000000 0.000000 0.000000 Sn\n0.632644 0.632644 0.005367 S\n0.367356 0.367356 0.994633 S\n0.889463 0.889463 0.396158 S\n0.110537 0.110537 0.603842 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.1753710960940666,
"density_atomic": 0.040919316100724516,
"volume": 171.06835272537847,
"volume_molar": 14.717109995622268,
"formula_full": "Ca2 Sn1 S4",
"formula_reduced": "Ca2SnS4",
"formula_anonymous": "AB2C4",
"energy": -35.28604964,
"energy_per_atom": -5.040864234285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.27404964,
"band_gap": 1.0654000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.308000Z",
"spacegroup": 12
},
{
"id": "mp-7233",
"created_at": "2022-09-04T14:42:20.560332Z",
"structure_string": "La2 Se1 O2\n1.0\n2.049379 -3.549628 0.000000\n2.049379 3.549628 0.000000\n0.000000 0.000000 7.187081\nLa Se O\n2 1 2\ndirect\n0.666667 0.333333 0.711506 La\n0.333333 0.666667 0.288494 La\n0.000000 0.000000 0.000000 Se\n0.666667 0.333333 0.376113 O\n0.333333 0.666667 0.623887 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Se",
"O"
],
"chemical_system": "La-O-Se",
"density": 6.173819004443929,
"density_atomic": 0.04781700227539942,
"volume": 104.56531698082561,
"volume_molar": 12.594141149451001,
"formula_full": "La2 Se1 O2",
"formula_reduced": "La2SeO2",
"formula_anonymous": "AB2C2",
"energy": -40.72107089000001,
"energy_per_atom": -8.144214178000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.87507089,
"band_gap": 2.4067,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.814000Z",
"spacegroup": 164
},
{
"id": "mp-3141",
"created_at": "2022-09-04T14:42:20.562219Z",
"structure_string": "Er3 In3 Rh3\n1.0\n3.749824 -6.494885 0.000000\n3.749824 6.494885 0.000000\n0.000000 0.000000 3.915531\nEr In Rh\n3 3 3\ndirect\n0.000000 0.594309 0.500000 Er\n0.405691 0.405691 0.500000 Er\n0.594309 0.000000 0.500000 Er\n0.258085 0.000000 0.000000 In\n0.741915 0.741915 0.000000 In\n0.000000 0.258085 0.000000 In\n0.666667 0.333333 0.000000 Rh\n0.333333 0.666667 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Er",
"In",
"Rh"
],
"chemical_system": "Er-In-Rh",
"density": 10.05560784458412,
"density_atomic": 0.047188861224891576,
"volume": 190.72297500691974,
"volume_molar": 12.761784462862584,
"formula_full": "Er3 In3 Rh3",
"formula_reduced": "ErInRh",
"formula_anonymous": "ABC",
"energy": -50.83250601,
"energy_per_atom": -5.648056223333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.83250601,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008686,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.660000Z",
"spacegroup": 189
},
{
"id": "mp-1984516",
"created_at": "2022-09-04T14:42:20.595542Z",
"structure_string": "Li4 Co4 C8 O24\n1.0\n1.239356 6.343337 -0.042934\n3.779072 -1.987812 9.598478\n9.052007 0.521979 1.217739\nLi Co C O\n4 4 8 24\ndirect\n0.144612 0.051495 0.336742 Li\n0.648763 0.553135 0.330185 Li\n0.132040 0.730686 0.827038 Li\n0.642223 0.227670 0.826764 Li\n0.946229 0.993879 0.006499 Co\n0.643380 0.105411 0.501317 Co\n0.446702 0.492041 0.004643 Co\n0.140133 0.591666 0.504801 Co\n0.628092 0.062533 0.223442 C\n0.126280 0.561706 0.215218 C\n0.900692 0.971971 0.715705 C\n0.411962 0.469123 0.714402 C\n0.415055 0.304120 0.299133 C\n0.916060 0.804425 0.299890 C\n0.380078 0.996111 0.794554 C\n0.884453 0.493873 0.799436 C\n0.730657 0.086939 0.061615 O\n0.227582 0.583735 0.054553 O\n0.885733 0.035526 0.553387 O\n0.390204 0.530271 0.554461 O\n0.012576 0.942223 0.238661 O\n0.512428 0.442224 0.236452 O\n0.549786 0.115614 0.711715 O\n0.045854 0.613475 0.724356 O\n0.305861 0.278250 0.207950 O\n0.808730 0.779453 0.206698 O\n0.377361 0.916765 0.722562 O\n0.892923 0.417466 0.719419 O\n0.430066 0.988360 0.306595 O\n0.927611 0.487386 0.298552 O\n0.898835 0.837611 0.794964 O\n0.407623 0.334319 0.795412 O\n0.753837 0.123575 0.279440 O\n0.248513 0.623830 0.271626 O\n0.925548 0.060955 0.777571 O\n0.439145 0.560155 0.772192 O\n0.414944 0.195464 0.444292 O\n0.918930 0.695599 0.442854 O\n0.235406 0.965631 0.938854 O\n0.727998 0.450235 0.943454 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Co",
"C",
"O"
],
"chemical_system": "C-Co-Li-O",
"density": 2.4121081505546647,
"density_atomic": 0.07814244403586801,
"volume": 511.8857042869005,
"volume_molar": 7.706619410618625,
"formula_full": "Li4 Co4 C8 O24",
"formula_reduced": "LiCo(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -297.02433291,
"energy_per_atom": -7.42560832275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.98433291,
"band_gap": 0.3906,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9176357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.047000Z",
"spacegroup": 1
},
{
"id": "mp-780470",
"created_at": "2022-09-04T14:42:20.572490Z",
"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n6.043587 0.000000 0.000000\n1.974061 9.509493 0.000000\n1.768815 3.848932 8.809030\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.045133 0.467008 0.815171 Li\n0.045067 0.966168 0.314135 Li\n0.452782 0.031777 0.185338 Li\n0.545029 0.467759 0.315338 Li\n0.453886 0.533746 0.686266 Li\n0.546786 0.966973 0.816943 Li\n0.953817 0.033820 0.686280 Li\n0.954985 0.533709 0.186768 Li\n0.313151 0.292882 0.625294 Mn\n0.812607 0.292505 0.125504 Mn\n0.812638 0.793709 0.624890 Mn\n0.184018 0.208748 0.371333 Fe\n0.315148 0.789614 0.124358 Fe\n0.185841 0.709041 0.871862 Fe\n0.685423 0.208347 0.870969 Fe\n0.681317 0.710337 0.370036 Fe\n0.334143 0.366449 0.038080 B\n0.167380 0.130353 0.962813 B\n0.164461 0.634176 0.460288 B\n0.334496 0.867080 0.537607 B\n0.666167 0.132629 0.462289 B\n0.834527 0.367753 0.537393 B\n0.837157 0.867100 0.038267 B\n0.666067 0.632833 0.964013 B\n0.176214 0.012345 0.105120 O\n0.014579 0.245176 0.561424 O\n0.016931 0.745019 0.062892 O\n0.164342 0.361570 0.157018 O\n0.177569 0.517288 0.603709 O\n0.513669 0.244533 0.061538 O\n0.166566 0.862830 0.657515 O\n0.341604 0.134871 0.847061 O\n0.336770 0.638694 0.343406 O\n0.484829 0.253958 0.433146 O\n0.321150 0.487083 0.897661 O\n0.321156 0.985885 0.397063 O\n0.674746 0.016579 0.606220 O\n0.676055 0.515770 0.106409 O\n0.513764 0.744637 0.561166 O\n0.666207 0.363159 0.657008 O\n0.665973 0.862837 0.155661 O\n0.840422 0.134098 0.347755 O\n0.483977 0.754238 0.937589 O\n0.820965 0.486631 0.396869 O\n0.837687 0.635921 0.847462 O\n0.986193 0.252084 0.934761 O\n0.982172 0.754089 0.433609 O\n0.824440 0.986182 0.896707 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.181697150713489,
"density_atomic": 0.09481149768289217,
"volume": 506.2677119661315,
"volume_molar": 6.3516987993816265,
"formula_full": "Li8 Mn3 Fe5 B8 O24",
"formula_reduced": "Li8Mn3Fe5(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -372.60304577,
"energy_per_atom": -7.7625634535416665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.83104577,
"band_gap": 2.9364,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.9865071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.673000Z",
"spacegroup": 1
},
{
"id": "mp-41095",
"created_at": "2022-09-04T14:42:20.575636Z",
"structure_string": "Na6 Sr6 Al2 P8\n1.0\n4.718505 -8.172690 0.000000\n4.718505 8.172690 0.000000\n0.000000 0.000000 7.398391\nNa Sr Al P\n6 6 2 8\ndirect\n0.728138 0.864069 0.170512 Na\n0.864069 0.135931 0.670512 Na\n0.864069 0.728138 0.670512 Na\n0.135931 0.271862 0.170512 Na\n0.135931 0.864069 0.170512 Na\n0.271862 0.135931 0.670512 Na\n0.048187 0.524094 0.498926 Sr\n0.475906 0.951813 0.498926 Sr\n0.475906 0.524094 0.498926 Sr\n0.524094 0.475906 0.998926 Sr\n0.524094 0.048187 0.998926 Sr\n0.951813 0.475906 0.998926 Sr\n0.333333 0.666667 0.873982 Al\n0.666667 0.333333 0.373982 Al\n0.666667 0.333333 0.709975 P\n0.616307 0.808154 0.778976 P\n0.808154 0.191846 0.278976 P\n0.808154 0.616307 0.278976 P\n0.333333 0.666667 0.209975 P\n0.191846 0.383693 0.778976 P\n0.191846 0.808154 0.778976 P\n0.383693 0.191846 0.278976 P\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Al",
"P"
],
"chemical_system": "Al-Na-P-Sr",
"density": 2.809473721927247,
"density_atomic": 0.03855546629379009,
"volume": 570.6065083576336,
"volume_molar": 15.61942141773539,
"formula_full": "Na6 Sr6 Al2 P8",
"formula_reduced": "Na3Sr3AlP4",
"formula_anonymous": "AB3C3D4",
"energy": -87.04322261,
"energy_per_atom": -3.9565101186363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.04322261,
"band_gap": 1.1233,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.737000Z",
"spacegroup": 186
},
{
"id": "mp-1097540",
"created_at": "2022-09-04T14:42:20.579653Z",
"structure_string": "Tl1 Hg2 Bi1\n1.0\n-5.881710 6.339604 8.799459\n5.881710 -6.339604 8.799459\n5.881710 6.339604 -8.799459\nTl Hg Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Tl\n0.000000 0.255558 0.255558 Hg\n0.000000 0.744442 0.744442 Hg\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"Hg",
"Bi"
],
"chemical_system": "Bi-Hg-Tl",
"density": 1.0305801770902125,
"density_atomic": 0.0030477426284422804,
"volume": 1312.4467803386744,
"volume_molar": 197.59348128020744,
"formula_full": "Tl1 Hg2 Bi1",
"formula_reduced": "TlHg2Bi",
"formula_anonymous": "ABC2",
"energy": -3.96796514,
"energy_per_atom": -0.991991285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.96796514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.001446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.212000Z",
"spacegroup": 71
}
]
}