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=formation_energy_per_atom&page=12154",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12152",
"results": [
{
"id": "mp-1195870",
"created_at": "2022-09-04T14:47:56.829210Z",
"structure_string": "Ni12 C8 O31\n1.0\n8.395587 0.000000 0.000000\n0.000000 8.395587 0.000000\n0.000000 0.000000 8.395587\nNi C O\n12 8 31\ndirect\n0.000000 0.500000 0.249771 Ni\n0.500000 0.750229 0.000000 Ni\n0.750229 0.000000 0.500000 Ni\n0.000000 0.750229 0.500000 Ni\n0.500000 0.000000 0.249771 Ni\n0.750229 0.500000 0.000000 Ni\n0.000000 0.500000 0.750229 Ni\n0.500000 0.249771 0.000000 Ni\n0.000000 0.249771 0.500000 Ni\n0.500000 0.000000 0.750229 Ni\n0.249771 0.000000 0.500000 Ni\n0.249771 0.500000 0.000000 Ni\n0.797857 0.797857 0.202143 C\n0.797857 0.202143 0.797857 C\n0.202143 0.797857 0.797857 C\n0.202143 0.202143 0.202143 C\n0.294448 0.294448 0.705552 C\n0.294448 0.705552 0.294448 C\n0.705552 0.294448 0.294448 C\n0.705552 0.705552 0.705552 C\n0.500000 0.500000 0.500000 O\n0.924452 0.735551 0.264449 O\n0.735551 0.735551 0.075548 O\n0.735551 0.924452 0.264449 O\n0.924452 0.264449 0.735551 O\n0.735551 0.264449 0.924452 O\n0.735551 0.075548 0.735551 O\n0.075548 0.735551 0.735551 O\n0.264449 0.735551 0.924452 O\n0.264449 0.924452 0.735551 O\n0.075548 0.264449 0.264449 O\n0.264449 0.264449 0.075548 O\n0.264449 0.075548 0.264449 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.420508 0.231653 0.768347 O\n0.231653 0.231653 0.579492 O\n0.231653 0.420508 0.768347 O\n0.420508 0.768347 0.231653 O\n0.231653 0.768347 0.420508 O\n0.231653 0.579492 0.231653 O\n0.579492 0.231653 0.231653 O\n0.768347 0.231653 0.420508 O\n0.768347 0.420508 0.231653 O\n0.579492 0.768347 0.768347 O\n0.768347 0.768347 0.579492 O\n0.768347 0.579492 0.768347 O\n",
"nsites": 51,
"nelements": 3,
"elements": [
"Ni",
"C",
"O"
],
"chemical_system": "C-Ni-O",
"density": 3.637733115360729,
"density_atomic": 0.08618208106053575,
"volume": 591.7703468331977,
"volume_molar": 6.987694757301052,
"formula_full": "Ni12 C8 O31",
"formula_reduced": "Ni12C8O31",
"formula_anonymous": "A8B12C31",
"energy": -366.81992352,
"energy_per_atom": -7.19254752,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.03092352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.8231571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.780000Z",
"spacegroup": 215
},
{
"id": "mp-1213620",
"created_at": "2022-09-04T14:47:57.100633Z",
"structure_string": "Cs2 Eu2 Ta12 Cl36\n1.0\n4.732593 -8.197092 0.000000\n4.732593 8.197092 0.000000\n0.000000 0.000000 17.621618\nCs Eu Ta Cl\n2 2 12 36\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.666667 0.333333 0.750000 Eu\n0.333333 0.666667 0.250000 Eu\n0.843271 0.037368 0.567506 Ta\n0.156729 0.962632 0.432494 Ta\n0.962632 0.805902 0.567506 Ta\n0.843271 0.805902 0.932494 Ta\n0.037368 0.194098 0.432494 Ta\n0.156729 0.194098 0.067506 Ta\n0.194098 0.156729 0.567506 Ta\n0.962632 0.156729 0.932494 Ta\n0.805902 0.843271 0.432494 Ta\n0.037368 0.843271 0.067506 Ta\n0.194098 0.037368 0.932494 Ta\n0.805902 0.962632 0.067506 Ta\n0.640008 0.073185 0.655217 Cl\n0.359992 0.926815 0.344783 Cl\n0.926815 0.566823 0.655217 Cl\n0.640008 0.566823 0.844783 Cl\n0.073185 0.433177 0.344783 Cl\n0.359992 0.433177 0.155217 Cl\n0.433177 0.359992 0.655217 Cl\n0.926815 0.359992 0.844783 Cl\n0.566823 0.640008 0.344783 Cl\n0.073185 0.640008 0.155217 Cl\n0.433177 0.073185 0.844783 Cl\n0.566823 0.926815 0.155217 Cl\n0.043433 0.228514 0.658561 Cl\n0.956567 0.771486 0.341439 Cl\n0.771486 0.814919 0.658561 Cl\n0.043433 0.814919 0.841439 Cl\n0.228514 0.185081 0.341439 Cl\n0.956567 0.185081 0.158561 Cl\n0.185081 0.956567 0.658561 Cl\n0.771486 0.956567 0.841439 Cl\n0.814919 0.043433 0.341439 Cl\n0.228514 0.043433 0.158561 Cl\n0.185081 0.228514 0.841439 Cl\n0.814919 0.771486 0.158561 Cl\n0.272152 0.411978 0.500022 Cl\n0.727848 0.588022 0.499978 Cl\n0.588022 0.860174 0.500022 Cl\n0.272152 0.860174 0.999978 Cl\n0.411978 0.139826 0.499978 Cl\n0.727848 0.139826 0.000022 Cl\n0.139826 0.727848 0.500022 Cl\n0.588022 0.727848 0.999978 Cl\n0.860174 0.272152 0.499978 Cl\n0.411978 0.272152 0.000022 Cl\n0.139826 0.411978 0.999978 Cl\n0.860174 0.588022 0.000022 Cl\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Cs",
"Eu",
"Ta",
"Cl"
],
"chemical_system": "Cl-Cs-Eu-Ta",
"density": 4.879347493910138,
"density_atomic": 0.038033701975528335,
"volume": 1367.2084835038638,
"volume_molar": 15.833696030627703,
"formula_full": "Cs2 Eu2 Ta12 Cl36",
"formula_reduced": "CsEuTa6Cl18",
"formula_anonymous": "ABC6D18",
"energy": -330.49798653,
"energy_per_atom": -6.355730510192307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.39398653,
"band_gap": 0.1091999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.5070277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.245000Z",
"spacegroup": 163
},
{
"id": "mp-1047303",
"created_at": "2022-09-04T14:47:57.170069Z",
"structure_string": "Mg2 Sn4 O8\n1.0\n1.589053 -5.390912 0.000000\n1.589053 5.390912 0.000000\n0.000000 0.000000 10.869416\nMg Sn O\n2 4 8\ndirect\n0.608032 0.391968 0.750000 Mg\n0.391968 0.608032 0.250000 Mg\n0.131776 0.868224 0.078710 Sn\n0.868224 0.131776 0.921290 Sn\n0.131776 0.868224 0.421290 Sn\n0.868224 0.131776 0.578710 Sn\n0.777623 0.222377 0.380745 O\n0.222377 0.777623 0.619255 O\n0.222377 0.777623 0.880745 O\n0.777623 0.222377 0.119255 O\n0.019724 0.980276 0.250000 O\n0.980276 0.019724 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn",
"density": 5.80884990004189,
"density_atomic": 0.07517807556091347,
"volume": 186.2245062213174,
"volume_molar": 8.010501353044779,
"formula_full": "Mg2 Sn4 O8",
"formula_reduced": "Mg(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -84.83294783999999,
"energy_per_atom": -6.0594962742857135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.33694784,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.929000Z",
"spacegroup": 63
},
{
"id": "mp-752851",
"created_at": "2022-09-04T14:47:56.827206Z",
"structure_string": "Ca4 Si2 B4 O14\n1.0\n7.170184 0.000000 0.000000\n0.000000 7.170184 0.000000\n0.000000 0.000000 4.863057\nCa Si B O\n4 2 4 14\ndirect\n0.660834 0.160834 0.489296 Ca\n0.160834 0.339166 0.510704 Ca\n0.839166 0.660834 0.510704 Ca\n0.339166 0.839166 0.489296 Ca\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.367390 0.132610 0.963013 B\n0.867390 0.367390 0.036987 B\n0.132610 0.632610 0.036987 B\n0.632610 0.867390 0.963013 B\n0.500000 0.000000 0.841125 O\n0.176694 0.078965 0.813678 O\n0.356129 0.143871 0.248016 O\n0.921035 0.176694 0.186322 O\n0.421035 0.323306 0.813678 O\n0.856129 0.356129 0.751984 O\n0.676694 0.421035 0.186322 O\n0.000000 0.500000 0.158875 O\n0.323306 0.578965 0.186322 O\n0.143871 0.643871 0.751984 O\n0.578965 0.676694 0.813678 O\n0.078965 0.823306 0.186322 O\n0.643871 0.856129 0.248016 O\n0.823306 0.921035 0.813678 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Si",
"B",
"O"
],
"chemical_system": "B-Ca-O-Si",
"density": 3.212712947557985,
"density_atomic": 0.09599337928301985,
"volume": 250.0172426396216,
"volume_molar": 6.273495948345313,
"formula_full": "Ca4 Si2 B4 O14",
"formula_reduced": "Ca2SiB2O7",
"formula_anonymous": "AB2C2D7",
"energy": -192.80011159,
"energy_per_atom": -8.033337982916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.18211159,
"band_gap": 5.6806,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.260000Z",
"spacegroup": 113
},
{
"id": "mp-1191901",
"created_at": "2022-09-04T14:47:56.845072Z",
"structure_string": "Nd3 Mn2 Sb3 O14\n1.0\n6.307256 -3.792540 0.000000\n6.307256 3.792540 0.000000\n4.026809 0.000000 6.160328\nNd Mn Sb O\n3 2 3 14\ndirect\n0.500000 0.500000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.615628 0.615628 0.615628 O\n0.384372 0.384372 0.384372 O\n0.320066 0.921130 0.320066 O\n0.320066 0.320066 0.921130 O\n0.921130 0.320066 0.320066 O\n0.679934 0.078870 0.679934 O\n0.679934 0.679934 0.078870 O\n0.078870 0.679934 0.679934 O\n0.908085 0.353848 0.908085 O\n0.908085 0.908085 0.353848 O\n0.353848 0.908085 0.908085 O\n0.091915 0.646152 0.091915 O\n0.091915 0.091915 0.646152 O\n0.646152 0.091915 0.091915 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Nd",
"Mn",
"Sb",
"O"
],
"chemical_system": "Mn-Nd-O-Sb",
"density": 6.377384500454033,
"density_atomic": 0.07464800753733122,
"volume": 294.71650651891645,
"volume_molar": 8.067383120692602,
"formula_full": "Nd3 Mn2 Sb3 O14",
"formula_reduced": "Nd3Mn2Sb3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -173.60466231,
"energy_per_atom": -7.89112101409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.65066231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.160000Z",
"spacegroup": 166
},
{
"id": "mp-17830",
"created_at": "2022-09-04T14:47:56.849283Z",
"structure_string": "Rb6 Ge8 Au2\n1.0\n6.229312 0.000000 0.000000\n0.000000 6.999087 0.000000\n0.000000 0.000000 12.720927\nRb Ge Au\n6 8 2\ndirect\n0.424247 0.500000 0.500000 Rb\n0.575753 0.000000 0.000000 Rb\n0.166531 0.000000 0.764085 Rb\n0.166531 0.000000 0.235915 Rb\n0.833469 0.500000 0.735915 Rb\n0.833469 0.500000 0.264085 Rb\n0.329640 0.500000 0.109253 Ge\n0.329640 0.500000 0.890747 Ge\n0.059848 0.302206 0.000000 Ge\n0.059848 0.697794 0.000000 Ge\n0.940152 0.802206 0.500000 Ge\n0.940152 0.197794 0.500000 Ge\n0.670360 0.000000 0.390747 Ge\n0.670360 0.000000 0.609253 Ge\n0.693119 0.500000 0.000000 Au\n0.306881 0.000000 0.500000 Au\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Ge",
"Au"
],
"chemical_system": "Au-Ge-Rb",
"density": 4.4546225572627565,
"density_atomic": 0.028848268196898626,
"volume": 554.6260139705753,
"volume_molar": 20.875224533053316,
"formula_full": "Rb6 Ge8 Au2",
"formula_reduced": "Rb3Ge4Au",
"formula_anonymous": "AB3C4",
"energy": -53.67196382,
"energy_per_atom": -3.35449773875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.67196382,
"band_gap": 0.9115,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035278,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.608000Z",
"spacegroup": 59
},
{
"id": "mp-768959",
"created_at": "2022-09-04T14:47:56.859153Z",
"structure_string": "Na8 Sb4 C8 S2 O32\n1.0\n0.000000 7.224798 7.645847\n7.117492 0.000000 7.645847\n7.117492 7.224798 0.000000\nNa Sb C S O\n8 4 8 2 32\ndirect\n0.952288 0.547712 0.952288 Na\n0.953373 0.546627 0.546627 Na\n0.703373 0.296627 0.296627 Na\n0.702288 0.297712 0.702288 Na\n0.547712 0.952288 0.547712 Na\n0.546627 0.953373 0.953373 Na\n0.296627 0.703373 0.703373 Na\n0.297712 0.702288 0.297712 Na\n0.125000 0.625000 0.125000 Sb\n0.625000 0.125000 0.125000 Sb\n0.125000 0.125000 0.125000 Sb\n0.125000 0.125000 0.625000 Sb\n0.895910 0.282744 0.913220 C\n0.967256 0.354090 0.341874 C\n0.913220 0.908126 0.895910 C\n0.908126 0.913220 0.282744 C\n0.341874 0.336780 0.967256 C\n0.336780 0.341874 0.354090 C\n0.282744 0.895910 0.908126 C\n0.354090 0.967256 0.336780 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.008001 0.289723 0.927715 O\n0.555295 0.553965 0.322724 O\n0.772061 0.271597 0.033225 O\n0.978403 0.477939 0.326883 O\n0.033225 0.923117 0.772061 O\n0.961371 0.340794 0.222957 O\n0.322724 0.568015 0.555295 O\n0.553965 0.555295 0.568015 O\n0.474878 0.222957 0.340794 O\n0.923117 0.033225 0.271597 O\n0.960277 0.241999 0.475439 O\n0.568015 0.322724 0.553965 O\n0.927715 0.774561 0.008001 O\n0.774561 0.927715 0.289723 O\n0.909206 0.288629 0.775122 O\n0.222957 0.474878 0.961371 O\n0.027043 0.775122 0.288629 O\n0.340794 0.961371 0.474878 O\n0.475439 0.322285 0.960277 O\n0.322285 0.475439 0.241999 O\n0.681985 0.927276 0.696035 O\n0.289723 0.008001 0.774561 O\n0.326883 0.216775 0.978403 O\n0.775122 0.027043 0.909206 O\n0.696035 0.694705 0.681985 O\n0.927276 0.681985 0.694705 O\n0.288629 0.909206 0.027043 O\n0.216775 0.326883 0.477939 O\n0.271597 0.772061 0.923117 O\n0.477939 0.978403 0.216775 O\n0.694705 0.696035 0.927276 O\n0.241999 0.960277 0.322285 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Sb",
"C",
"S",
"O"
],
"chemical_system": "C-Na-O-S-Sb",
"density": 2.8363955209930825,
"density_atomic": 0.06867291211153131,
"volume": 786.33624728625,
"volume_molar": 8.769310307125862,
"formula_full": "Na8 Sb4 C8 S2 O32",
"formula_reduced": "Na4Sb2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -369.58737667,
"energy_per_atom": -6.844210679074075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.60337667,
"band_gap": 2.0394,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.580000Z",
"spacegroup": 70
},
{
"id": "mp-772744",
"created_at": "2022-09-04T14:47:56.868939Z",
"structure_string": "Tm4 P8 O26\n1.0\n3.370692 5.961303 0.000000\n-3.370692 5.961303 0.000000\n0.000000 3.622798 12.372569\nTm P O\n4 8 26\ndirect\n0.692345 0.696942 0.449449 Tm\n0.303058 0.307655 0.050551 Tm\n0.696942 0.692345 0.949449 Tm\n0.307655 0.303058 0.550551 Tm\n0.836983 0.138652 0.367040 P\n0.138652 0.836983 0.867040 P\n0.226517 0.240584 0.340115 P\n0.759416 0.773483 0.159885 P\n0.240584 0.226517 0.840115 P\n0.773483 0.759416 0.659885 P\n0.861348 0.163017 0.132960 P\n0.163017 0.861348 0.632960 P\n0.670746 0.317445 0.442012 O\n0.875632 0.897522 0.397427 O\n0.317445 0.670746 0.942012 O\n0.897452 0.909041 0.152915 O\n0.074034 0.439556 0.406622 O\n0.426108 0.075814 0.405256 O\n0.295379 0.306591 0.222033 O\n0.897522 0.875632 0.897427 O\n0.909041 0.897452 0.652915 O\n0.693409 0.704621 0.277967 O\n0.924186 0.573892 0.094744 O\n0.560444 0.925966 0.093378 O\n0.439556 0.074034 0.906622 O\n0.075814 0.426108 0.905256 O\n0.306591 0.295379 0.722033 O\n0.090959 0.102548 0.347085 O\n0.102478 0.124368 0.102573 O\n0.704621 0.693409 0.777967 O\n0.573892 0.924186 0.594744 O\n0.925966 0.560444 0.593378 O\n0.751865 0.248135 0.250000 O\n0.102548 0.090959 0.847085 O\n0.682555 0.329254 0.057988 O\n0.124368 0.102478 0.602573 O\n0.248135 0.751865 0.750000 O\n0.329254 0.682555 0.557988 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Tm",
"P",
"O"
],
"chemical_system": "O-P-Tm",
"density": 4.473478389573334,
"density_atomic": 0.0764246484293483,
"volume": 497.2217835601764,
"volume_molar": 7.879840972467464,
"formula_full": "Tm4 P8 O26",
"formula_reduced": "Tm2P4O13",
"formula_anonymous": "A2B4C13",
"energy": -309.04809743000004,
"energy_per_atom": -8.132844669210527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.18609743,
"band_gap": 5.6114,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.826000Z",
"spacegroup": 15
},
{
"id": "mp-1235067",
"created_at": "2022-09-04T14:47:56.870256Z",
"structure_string": "K2 Li1 S2 O4 F2\n1.0\n4.937944 0.000000 -1.833450\n0.000000 5.460115 0.000000\n-0.566209 0.000000 7.320042\nK Li S O F\n2 1 2 4 2\ndirect\n0.161746 0.250000 0.233176 K\n0.864871 0.750000 0.795400 K\n0.135940 0.750000 0.460462 Li\n0.385456 0.250000 0.772664 S\n0.600437 0.750000 0.198699 S\n0.319855 0.477883 0.647190 O\n0.701147 0.975702 0.323385 O\n0.701147 0.524298 0.323385 O\n0.319855 0.022117 0.647190 O\n0.117764 0.750000 0.203985 F\n0.900115 0.250000 0.848166 F\n",
"nsites": 11,
"nelements": 5,
"elements": [
"K",
"Li",
"S",
"O",
"F"
],
"chemical_system": "F-K-Li-O-S",
"density": 2.1765567795704324,
"density_atomic": 0.057383464536238896,
"volume": 191.69285244276708,
"volume_molar": 10.494557637238666,
"formula_full": "K2 Li1 S2 O4 F2",
"formula_reduced": "K2LiS2(O2F)2",
"formula_anonymous": "AB2C2D2E4",
"energy": -58.77165007,
"energy_per_atom": -5.342877279090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.09965007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0061208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.007000Z",
"spacegroup": 6
},
{
"id": "mp-1009131",
"created_at": "2022-09-04T14:47:56.902049Z",
"structure_string": "Mn1 As1\n1.0\n0.000000 2.844045 2.844045\n2.844045 0.000000 2.844045\n2.844045 2.844045 0.000000\nMn As\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 As\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mn",
"As"
],
"chemical_system": "As-Mn",
"density": 4.6868809452854014,
"density_atomic": 0.04347009694601356,
"volume": 46.00863905327478,
"volume_molar": 13.853525027742693,
"formula_full": "Mn1 As1",
"formula_reduced": "MnAs",
"formula_anonymous": "AB",
"energy": -13.47209557,
"energy_per_atom": -6.736047785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.47209557,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8505385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.175000Z",
"spacegroup": 216
},
{
"id": "mp-1147622",
"created_at": "2022-09-04T14:47:56.942399Z",
"structure_string": "In2 S4\n1.0\n0.000000 4.012973 4.012973\n4.012973 0.000000 4.012973\n4.012973 4.012973 0.000000\nIn S\n2 4\ndirect\n0.500000 0.500000 0.500000 In\n0.750000 0.750000 0.750000 In\n0.125000 0.125000 0.125000 S\n0.625000 0.125000 0.125000 S\n0.125000 0.625000 0.125000 S\n0.125000 0.125000 0.625000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"In",
"S"
],
"chemical_system": "In-S",
"density": 4.598087517714058,
"density_atomic": 0.046421860431034,
"volume": 129.2494515361748,
"volume_molar": 12.972639838394048,
"formula_full": "In2 S4",
"formula_reduced": "InS2",
"formula_anonymous": "AB2",
"energy": -21.01128496,
"energy_per_atom": -3.501880826666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.99928496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.913000Z",
"spacegroup": 227
},
{
"id": "mp-1204050",
"created_at": "2022-09-04T14:47:56.873317Z",
"structure_string": "Co4 C32 N8 Cl16\n1.0\n8.447477 0.000000 0.000000\n0.000000 11.638057 0.000000\n0.000000 0.000000 17.507396\nCo C N Cl\n4 32 8 16\ndirect\n0.250000 0.221278 0.545267 Co\n0.250000 0.721278 0.954733 Co\n0.750000 0.778722 0.454733 Co\n0.750000 0.278722 0.045267 Co\n0.250000 0.159093 0.889069 C\n0.250000 0.659093 0.610931 C\n0.750000 0.840907 0.110931 C\n0.750000 0.340907 0.389069 C\n0.250000 0.148570 0.032782 C\n0.250000 0.648570 0.467218 C\n0.750000 0.851430 0.967218 C\n0.750000 0.351430 0.532782 C\n0.250000 0.478334 0.225529 C\n0.250000 0.978334 0.274471 C\n0.750000 0.521666 0.774471 C\n0.750000 0.021666 0.725529 C\n0.331647 0.163961 0.820293 C\n0.168353 0.663961 0.679707 C\n0.831647 0.836039 0.179707 C\n0.668353 0.336039 0.320293 C\n0.668353 0.836039 0.179707 C\n0.831647 0.336039 0.320293 C\n0.168353 0.163961 0.820293 C\n0.331647 0.663961 0.679707 C\n0.250000 0.304602 0.626444 C\n0.250000 0.804602 0.873556 C\n0.750000 0.695398 0.373556 C\n0.750000 0.195398 0.126444 C\n0.402574 0.508114 0.188032 C\n0.097426 0.008114 0.311968 C\n0.902574 0.491886 0.811968 C\n0.597426 0.991886 0.688032 C\n0.597426 0.491886 0.811968 C\n0.902574 0.991886 0.688032 C\n0.097426 0.508114 0.188032 C\n0.402574 0.008114 0.311968 C\n0.250000 0.153153 0.964572 N\n0.250000 0.653153 0.535428 N\n0.750000 0.846847 0.035428 N\n0.750000 0.346847 0.464572 N\n0.250000 0.532465 0.153726 N\n0.250000 0.032465 0.346274 N\n0.750000 0.467535 0.846274 N\n0.750000 0.967535 0.653726 N\n0.250000 0.050126 0.584406 Cl\n0.250000 0.550126 0.915594 Cl\n0.750000 0.949874 0.415594 Cl\n0.750000 0.449874 0.084406 Cl\n0.079336 0.346856 0.667924 Cl\n0.420664 0.846856 0.832076 Cl\n0.579336 0.653144 0.332076 Cl\n0.920664 0.153144 0.167924 Cl\n0.920664 0.653144 0.332076 Cl\n0.579336 0.153144 0.167924 Cl\n0.420664 0.346856 0.667924 Cl\n0.079336 0.846856 0.832076 Cl\n0.250000 0.335512 0.450773 Cl\n0.250000 0.835512 0.049227 Cl\n0.750000 0.664488 0.549227 Cl\n0.750000 0.164488 0.950773 Cl\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Co",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Co-N",
"density": 1.2535889231333677,
"density_atomic": 0.034859583774745455,
"volume": 1721.1909467337903,
"volume_molar": 17.275423593447577,
"formula_full": "Co4 C32 N8 Cl16",
"formula_reduced": "CoC8(NCl2)2",
"formula_anonymous": "AB2C4D8",
"energy": -350.48508186,
"energy_per_atom": -5.841418031,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.77308186,
"band_gap": 0.1992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4320759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.709000Z",
"spacegroup": 62
}
]
}