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=10211",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10209",
"results": [
{
"id": "mp-17360",
"created_at": "2022-09-04T14:40:55.019018Z",
"structure_string": "Ni4 Te6 O16\n1.0\n2.628908 6.255308 0.000000\n-2.628908 6.255308 0.000000\n0.000000 1.727688 11.407727\nNi Te O\n4 6 16\ndirect\n0.060009 0.412973 0.145199 Ni\n0.587027 0.939991 0.354801 Ni\n0.939991 0.587027 0.854801 Ni\n0.412973 0.060009 0.645199 Ni\n0.816236 0.183764 0.750000 Te\n0.183764 0.816236 0.250000 Te\n0.950808 0.318146 0.444495 Te\n0.681853 0.049192 0.055505 Te\n0.049192 0.681854 0.555505 Te\n0.318147 0.950808 0.944495 Te\n0.275744 0.259330 0.973413 O\n0.740670 0.724256 0.526587 O\n0.724256 0.740670 0.026587 O\n0.259330 0.275744 0.473413 O\n0.545705 0.851357 0.801317 O\n0.148643 0.454295 0.698683 O\n0.454295 0.148643 0.198683 O\n0.851357 0.545705 0.301317 O\n0.960721 0.264406 0.869610 O\n0.735594 0.039279 0.630390 O\n0.038600 0.129123 0.143612 O\n0.870877 0.961400 0.356388 O\n0.961400 0.870877 0.856388 O\n0.129123 0.038600 0.643612 O\n0.264406 0.960721 0.369610 O\n0.039279 0.735594 0.130390 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ni",
"Te",
"O"
],
"chemical_system": "Ni-O-Te",
"density": 5.560468431598049,
"density_atomic": 0.06929791155692058,
"volume": 375.1916820558708,
"volume_molar": 8.690219697390846,
"formula_full": "Ni4 Te6 O16",
"formula_reduced": "Ni2Te3O8",
"formula_anonymous": "A2B3C8",
"energy": -158.82958823,
"energy_per_atom": -6.108830316538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.67358823,
"band_gap": 0.5076,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999778,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.978000Z",
"spacegroup": 15
},
{
"id": "mp-1205337",
"created_at": "2022-09-04T14:40:55.020914Z",
"structure_string": "Ca6 Al4 P8\n1.0\n4.929044 6.326573 0.000000\n-4.929044 6.326573 0.000000\n0.000000 0.057511 6.474736\nCa Al P\n6 4 8\ndirect\n0.750692 0.008302 0.970054 Ca\n0.991698 0.249308 0.529946 Ca\n0.249308 0.991698 0.029946 Ca\n0.008302 0.750692 0.470054 Ca\n0.598957 0.401043 0.250000 Ca\n0.401043 0.598957 0.750000 Ca\n0.579532 0.827745 0.412055 Al\n0.172255 0.420468 0.087945 Al\n0.420468 0.172255 0.587945 Al\n0.827745 0.579532 0.912055 Al\n0.715554 0.058639 0.476706 P\n0.941361 0.284446 0.023294 P\n0.284446 0.941361 0.523294 P\n0.058639 0.715554 0.976706 P\n0.569228 0.742234 0.063241 P\n0.257766 0.430772 0.436759 P\n0.430772 0.257766 0.936759 P\n0.742234 0.569228 0.563241 P\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Al",
"P"
],
"chemical_system": "Al-Ca-P",
"density": 2.451581395593235,
"density_atomic": 0.04457478177140914,
"volume": 403.81577395731506,
"volume_molar": 13.510196843773853,
"formula_full": "Ca6 Al4 P8",
"formula_reduced": "Ca3(AlP2)2",
"formula_anonymous": "A2B3C4",
"energy": -88.47561684000001,
"energy_per_atom": -4.915312046666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.47561684000001,
"band_gap": 1.2481999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001576,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.311000Z",
"spacegroup": 15
},
{
"id": "mp-1206421",
"created_at": "2022-09-04T14:40:55.026185Z",
"structure_string": "Tb2 Cu2 Sn2\n1.0\n2.276260 -3.942599 0.000000\n2.276260 3.942599 0.000000\n0.000000 0.000000 7.332400\nTb Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.033218 Tb\n0.000000 0.000000 0.533218 Tb\n0.666667 0.333333 0.718954 Cu\n0.333333 0.666667 0.218954 Cu\n0.666667 0.333333 0.302828 Sn\n0.333333 0.666667 0.802828 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn-Tb",
"density": 8.609615525717345,
"density_atomic": 0.045590109133986007,
"volume": 131.60749368610718,
"volume_molar": 13.209314200809144,
"formula_full": "Tb2 Cu2 Sn2",
"formula_reduced": "TbCuSn",
"formula_anonymous": "ABC",
"energy": -29.121397970000004,
"energy_per_atom": -4.853566328333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.121397970000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.409000Z",
"spacegroup": 186
},
{
"id": "mp-1188856",
"created_at": "2022-09-04T14:40:55.029696Z",
"structure_string": "V10 Si4 B2\n1.0\n-3.030668 3.030668 5.392279\n3.030668 -3.030668 5.392279\n3.030668 3.030668 -5.392279\nV Si B\n10 4 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.009145 0.509145 0.835681 V\n0.673464 0.173464 0.164319 V\n0.509145 0.673464 0.500000 V\n0.173464 0.009145 0.500000 V\n0.990855 0.490855 0.164319 V\n0.326536 0.826536 0.835681 V\n0.490855 0.326536 0.500000 V\n0.826536 0.990855 0.500000 V\n0.633326 0.133326 0.766652 Si\n0.366674 0.866674 0.233348 Si\n0.133326 0.366674 0.500000 Si\n0.866674 0.633326 0.500000 Si\n0.750000 0.750000 0.000000 B\n0.250000 0.250000 0.000000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"Si",
"B"
],
"chemical_system": "B-Si-V",
"density": 5.392708009997531,
"density_atomic": 0.08076271491611012,
"volume": 198.11122021615452,
"volume_molar": 7.456585339231501,
"formula_full": "V10 Si4 B2",
"formula_reduced": "V5Si2B",
"formula_anonymous": "AB2C5",
"energy": -131.88960135000002,
"energy_per_atom": -8.243100084375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.17360135,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0100503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.569000Z",
"spacegroup": 140
},
{
"id": "mp-1228507",
"created_at": "2022-09-04T14:40:55.068744Z",
"structure_string": "Ba2 Ca3 Al9\n1.0\n12.034622 -2.905339 0.000000\n12.034622 2.905339 0.000000\n11.333230 0.000000 4.983075\nBa Ca Al\n2 3 9\ndirect\n0.498154 0.498154 0.498154 Ba\n0.216889 0.216889 0.216889 Ba\n0.683034 0.683034 0.683034 Ca\n0.317551 0.317551 0.317551 Ca\n0.779831 0.779831 0.779831 Ca\n0.878564 0.878564 0.878564 Al\n0.121443 0.121443 0.121443 Al\n0.236110 0.719203 0.236110 Al\n0.236110 0.236110 0.719203 Al\n0.719203 0.236110 0.236110 Al\n0.765834 0.280827 0.765834 Al\n0.765834 0.765834 0.280827 Al\n0.280827 0.765834 0.765834 Al\n0.000614 0.000614 0.000614 Al\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"Al"
],
"chemical_system": "Al-Ba-Ca",
"density": 3.0389510570952956,
"density_atomic": 0.0401764304505531,
"volume": 348.4630128410839,
"volume_molar": 14.989237949876392,
"formula_full": "Ba2 Ca3 Al9",
"formula_reduced": "Ba2(CaAl3)3",
"formula_anonymous": "A2B3C9",
"energy": -47.60996668,
"energy_per_atom": -3.4007119057142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.60996668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0493831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.267000Z",
"spacegroup": 160
},
{
"id": "mp-675100",
"created_at": "2022-09-04T14:40:55.015347Z",
"structure_string": "Nd4 Pb2 Se8\n1.0\n-4.529181 4.529181 4.520261\n4.529181 -4.529181 4.520261\n4.529181 4.529181 -4.520261\nNd Pb Se\n4 2 8\ndirect\n0.993970 0.375000 0.118970 Nd\n0.256030 0.875000 0.881030 Nd\n0.625000 0.743970 0.618970 Nd\n0.125000 0.006030 0.381030 Nd\n0.750000 0.250000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.517847 0.115220 0.747821 Se\n0.884780 0.632600 0.402627 Se\n0.365220 0.267847 0.247821 Se\n0.229974 0.482153 0.597373 Se\n0.882600 0.634780 0.902627 Se\n0.367400 0.770026 0.252179 Se\n0.732153 0.979974 0.097373 Se\n0.020026 0.117400 0.752179 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Nd",
"Pb",
"Se"
],
"chemical_system": "Nd-Pb-Se",
"density": 7.2663716156483495,
"density_atomic": 0.0377454996886323,
"volume": 370.905144069833,
"volume_molar": 15.954592758547243,
"formula_full": "Nd4 Pb2 Se8",
"formula_reduced": "Nd2PbSe4",
"formula_anonymous": "AB2C4",
"energy": -78.94894357999999,
"energy_per_atom": -5.639210255714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.17294358,
"band_gap": 1.4589999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.550000Z",
"spacegroup": 122
},
{
"id": "mp-1213222",
"created_at": "2022-09-04T14:40:55.021696Z",
"structure_string": "Cu2 Ag4 P8 O24\n1.0\n6.786811 4.804755 0.000000\n-6.786811 4.804755 0.000000\n0.000000 0.770026 7.929026\nCu Ag P O\n2 4 8 24\ndirect\n0.636447 0.363553 0.750000 Cu\n0.363553 0.636447 0.250000 Cu\n0.314317 0.025292 0.810225 Ag\n0.685683 0.974708 0.189775 Ag\n0.974708 0.685683 0.689775 Ag\n0.025292 0.314317 0.310225 Ag\n0.562067 0.710417 0.823924 P\n0.437933 0.289583 0.176076 P\n0.289583 0.437933 0.676076 P\n0.710417 0.562067 0.323924 P\n0.739586 0.050088 0.627966 P\n0.260414 0.949912 0.372034 P\n0.949912 0.260414 0.872034 P\n0.050088 0.739586 0.127966 P\n0.188715 0.918243 0.551896 O\n0.811285 0.081757 0.448104 O\n0.081757 0.811285 0.948104 O\n0.918243 0.188715 0.051896 O\n0.379049 0.620951 0.750000 O\n0.620951 0.379049 0.250000 O\n0.416296 0.343354 0.659029 O\n0.583704 0.656646 0.340971 O\n0.656646 0.583704 0.840971 O\n0.343354 0.416296 0.159029 O\n0.663758 0.846845 0.667043 O\n0.336242 0.153155 0.332957 O\n0.153155 0.336242 0.832957 O\n0.846845 0.663758 0.167043 O\n0.895612 0.104388 0.750000 O\n0.104388 0.895612 0.250000 O\n0.534570 0.801356 0.973235 O\n0.465430 0.198644 0.026765 O\n0.198644 0.465430 0.526765 O\n0.801356 0.534570 0.473235 O\n0.606770 0.129298 0.683435 O\n0.393230 0.870702 0.316565 O\n0.870702 0.393230 0.816565 O\n0.129298 0.606770 0.183435 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Cu",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Cu-O-P",
"density": 3.822376533420224,
"density_atomic": 0.07348467140929954,
"volume": 517.1146481467572,
"volume_molar": 8.19509789525696,
"formula_full": "Cu2 Ag4 P8 O24",
"formula_reduced": "CuAg2(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -261.14439948,
"energy_per_atom": -6.872221038947369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.65639948,
"band_gap": 0.3956999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0025583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.415000Z",
"spacegroup": 15
},
{
"id": "mp-1175159",
"created_at": "2022-09-04T14:40:55.031291Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.298772 -0.121236 0.025417\n-1.955916 7.308343 -1.473035\n0.025979 -0.027677 5.710661\nLi Mn Co O\n7 4 1 12\ndirect\n0.333303 0.333327 0.833320 Li\n0.492051 0.016153 0.750236 Li\n0.174527 0.650514 0.916402 Li\n0.879780 0.349359 0.592171 Li\n0.786969 0.317327 0.074478 Li\n0.163921 0.658030 0.418124 Li\n0.502812 0.008656 0.248525 Li\n0.008297 0.008786 0.998371 Mn\n0.658383 0.657823 0.668282 Mn\n0.997448 0.004828 0.500838 Mn\n0.669197 0.661902 0.165806 Mn\n0.333319 0.333326 0.333326 Co\n0.085614 0.857810 0.707170 O\n0.581073 0.808873 0.959560 O\n0.349793 0.150901 0.521846 O\n0.316798 0.515740 0.144802 O\n0.758454 0.516942 0.377164 O\n0.908254 0.149722 0.289528 O\n0.043668 0.833862 0.208596 O\n0.622937 0.832789 0.458120 O\n0.405037 0.176483 0.060432 O\n0.261652 0.490180 0.606209 O\n0.762499 0.517314 0.884189 O\n0.904213 0.149354 0.782506 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.926901194533685,
"density_atomic": 0.10930069440038852,
"volume": 219.57774496915448,
"volume_molar": 5.509700366531793,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.90872659,
"energy_per_atom": -6.912863607916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.35472659,
"band_gap": 0.8702999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0073053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.055000Z",
"spacegroup": 2
},
{
"id": "mp-1225238",
"created_at": "2022-09-04T14:40:55.097500Z",
"structure_string": "Er2 Fe17 C1\n1.0\n4.287139 2.459939 4.123116\n-4.287139 2.459939 4.123116\n0.000000 -4.899506 4.110723\nEr Fe C\n2 17 1\ndirect\n0.660154 0.660154 0.650807 Er\n0.339846 0.339846 0.349193 Er\n0.903390 0.903390 0.903287 Fe\n0.096610 0.096610 0.096713 Fe\n0.343427 0.343427 0.847693 Fe\n0.342912 0.849907 0.344515 Fe\n0.849907 0.342912 0.344515 Fe\n0.656573 0.656573 0.152307 Fe\n0.657088 0.150093 0.655485 Fe\n0.150093 0.657088 0.655485 Fe\n0.285383 0.714617 0.000000 Fe\n0.708620 0.000468 0.292106 Fe\n0.999532 0.291380 0.707894 Fe\n0.291380 0.999532 0.707894 Fe\n0.000468 0.708620 0.292106 Fe\n0.714617 0.285383 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 C\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Er",
"Fe",
"C"
],
"chemical_system": "C-Er-Fe",
"density": 8.279170890627638,
"density_atomic": 0.07694818255028814,
"volume": 259.91517066604337,
"volume_molar": 7.8262287170516815,
"formula_full": "Er2 Fe17 C1",
"formula_reduced": "Er2Fe17C",
"formula_anonymous": "AB2C17",
"energy": -163.21817025999997,
"energy_per_atom": -8.160908512999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.21817025999997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.285252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.109000Z",
"spacegroup": 12
},
{
"id": "mp-1394801",
"created_at": "2022-09-04T14:40:55.724533Z",
"structure_string": "Mn2 Zn2 F10\n1.0\n3.043663 4.407952 0.000000\n-3.043663 4.407952 0.000000\n0.000000 3.804862 7.099861\nMn Zn F\n2 2 10\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.521688 0.478312 0.750000 Zn\n0.478312 0.521688 0.250000 Zn\n0.146073 0.853927 0.250000 F\n0.853927 0.146073 0.750000 F\n0.737556 0.778894 0.125276 F\n0.221106 0.262444 0.374724 F\n0.683211 0.283434 0.440460 F\n0.716566 0.316789 0.059540 F\n0.316789 0.716566 0.559540 F\n0.283434 0.683211 0.940460 F\n0.778894 0.737556 0.625276 F\n0.262444 0.221106 0.874724 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"F"
],
"chemical_system": "F-Mn-Zn",
"density": 3.7539513900220114,
"density_atomic": 0.0734877198118081,
"volume": 190.50802005902574,
"volume_molar": 8.194757947888261,
"formula_full": "Mn2 Zn2 F10",
"formula_reduced": "MnZnF5",
"formula_anonymous": "ABC5",
"energy": -77.26827051000001,
"energy_per_atom": -5.519162179285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.31227051,
"band_gap": 0.0433000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0012591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.183000Z",
"spacegroup": 15
},
{
"id": "mp-1286332",
"created_at": "2022-09-04T14:40:55.785890Z",
"structure_string": "Sr8 Co4 Br8 O8\n1.0\n0.411254 -7.881726 1.804606\n4.019043 0.003611 8.181321\n-7.953456 -3.942712 2.764670\nSr Co Br O\n8 4 8 8\ndirect\n0.445570 0.811524 0.703003 Sr\n0.945782 0.811322 0.702894 Sr\n0.194528 0.811774 0.203106 Sr\n0.696502 0.812177 0.203051 Sr\n0.555495 0.188193 0.296958 Sr\n0.053571 0.187820 0.296870 Sr\n0.304393 0.188443 0.797009 Sr\n0.804177 0.188732 0.797095 Sr\n0.249567 0.000017 0.500840 Co\n0.500422 0.999999 0.999158 Co\n0.749555 0.999967 0.500946 Co\n0.000431 0.000048 0.999068 Co\n0.621352 0.342723 0.585960 Br\n0.121185 0.343660 0.585785 Br\n0.370727 0.343680 0.085980 Br\n0.871748 0.342680 0.085232 Br\n0.379146 0.656314 0.414032 Br\n0.878132 0.657307 0.414748 Br\n0.128740 0.657305 0.914084 Br\n0.628959 0.656324 0.914198 Br\n0.503017 0.000139 0.500543 O\n0.996501 0.999871 0.500422 O\n0.246984 0.999992 0.999396 O\n0.753502 0.000008 0.999631 O\n0.875108 0.999937 0.249995 O\n0.374973 0.999989 0.249995 O\n0.621820 0.999971 0.756565 O\n0.128111 0.000086 0.743438 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sr",
"Co",
"Br",
"O"
],
"chemical_system": "Br-Co-O-Sr",
"density": 4.835265311382592,
"density_atomic": 0.04784979123023791,
"volume": 585.1645175476931,
"volume_molar": 12.585511044391778,
"formula_full": "Sr8 Co4 Br8 O8",
"formula_reduced": "Sr2Co(BrO)2",
"formula_anonymous": "AB2C2D2",
"energy": -160.2186525,
"energy_per_atom": -5.722094732142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.8986525,
"band_gap": 2.0432,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0010601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.053000Z",
"spacegroup": 71
},
{
"id": "mp-1186417",
"created_at": "2022-09-04T14:40:55.803024Z",
"structure_string": "Pa1 Te2 Pd1\n1.0\n0.000000 3.651153 3.651153\n3.651153 0.000000 3.651153\n3.651153 3.651153 0.000000\nPa Te Pd\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Pa\n0.250000 0.250000 0.250000 Te\n0.750000 0.750000 0.750000 Te\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pa",
"Te",
"Pd"
],
"chemical_system": "Pa-Pd-Te",
"density": 10.109544834016939,
"density_atomic": 0.0410903555236945,
"volume": 97.3464441721227,
"volume_molar": 14.655849732250115,
"formula_full": "Pa1 Te2 Pd1",
"formula_reduced": "PaTe2Pd",
"formula_anonymous": "ABC2",
"energy": -23.04344524,
"energy_per_atom": -5.76086131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.04344524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7779831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.482000Z",
"spacegroup": 225
}
]
}