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=formula_full&page=11484",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=11482",
"results": [
{
"id": "mp-1207989",
"created_at": "2022-09-04T14:46:53.084445Z",
"structure_string": "Y12 In1 Ni6\n1.0\n-4.876527 4.876527 4.876527\n4.876527 -4.876527 4.876527\n4.876527 4.876527 -4.876527\nY In Ni\n12 1 6\ndirect\n0.812646 0.697562 0.510208 Y\n0.187354 0.302438 0.489792 Y\n0.187354 0.697562 0.884916 Y\n0.812646 0.302438 0.115084 Y\n0.697562 0.510208 0.812646 Y\n0.302438 0.489792 0.187354 Y\n0.697562 0.884916 0.187354 Y\n0.302438 0.115084 0.812646 Y\n0.510208 0.812646 0.697562 Y\n0.489792 0.187354 0.302438 Y\n0.115084 0.812646 0.302438 Y\n0.884916 0.187354 0.697562 Y\n0.000000 0.000000 0.000000 In\n0.877177 0.377177 0.500000 Ni\n0.122823 0.622823 0.500000 Ni\n0.377177 0.500000 0.877177 Ni\n0.622823 0.500000 0.122823 Ni\n0.500000 0.877177 0.377177 Ni\n0.500000 0.122823 0.622823 Ni\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Y",
"In",
"Ni"
],
"chemical_system": "In-Ni-Y",
"density": 5.490851533444519,
"density_atomic": 0.040960166207000194,
"volume": 463.8653052328888,
"volume_molar": 14.70243243048853,
"formula_full": "Y12 In1 Ni6",
"formula_reduced": "Y12InNi6",
"formula_anonymous": "AB6C12",
"energy": -121.87102976,
"energy_per_atom": -6.414264724210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.87102976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9686175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.139000Z",
"spacegroup": 204
},
{
"id": "mp-1199503",
"created_at": "2022-09-04T14:41:46.711479Z",
"structure_string": "Y12 In20\n1.0\n6.804073 0.000000 0.000000\n0.000000 10.972817 0.000000\n0.000000 0.000000 12.714438\nY In\n12 20\ndirect\n0.347271 0.750000 0.055939 Y\n0.152729 0.750000 0.555939 Y\n0.652729 0.250000 0.944061 Y\n0.847271 0.250000 0.444061 Y\n0.891999 0.497212 0.143481 Y\n0.608001 0.002788 0.643481 Y\n0.108001 0.997212 0.856519 Y\n0.391999 0.502788 0.356519 Y\n0.108001 0.502788 0.856519 Y\n0.391999 0.997212 0.356519 Y\n0.891999 0.002788 0.143481 Y\n0.608001 0.497212 0.643481 Y\n0.620308 0.750000 0.502611 In\n0.879692 0.750000 0.002611 In\n0.379692 0.250000 0.497389 In\n0.120308 0.250000 0.997389 In\n0.651279 0.750000 0.249347 In\n0.848721 0.750000 0.749347 In\n0.348721 0.250000 0.750653 In\n0.151279 0.250000 0.250653 In\n0.126038 0.750000 0.287658 In\n0.373962 0.750000 0.787658 In\n0.873962 0.250000 0.712342 In\n0.626038 0.250000 0.212342 In\n0.875777 0.544578 0.403232 In\n0.624223 0.955422 0.903232 In\n0.124223 0.044578 0.596768 In\n0.375777 0.455422 0.096768 In\n0.124223 0.455422 0.596768 In\n0.375777 0.044578 0.096768 In\n0.875777 0.955422 0.403232 In\n0.624223 0.544578 0.903232 In\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Y",
"In"
],
"chemical_system": "In-Y",
"density": 5.883305798687585,
"density_atomic": 0.03371053998367617,
"volume": 949.2580070059846,
"volume_molar": 17.864266674209706,
"formula_full": "Y12 In20",
"formula_reduced": "Y3In5",
"formula_anonymous": "A3B5",
"energy": -145.94458588,
"energy_per_atom": -4.56076830875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.94458588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0516632,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.401000Z",
"spacegroup": 62
},
{
"id": "mp-1207941",
"created_at": "2022-09-04T14:41:05.920262Z",
"structure_string": "Y12 In2 Co4\n1.0\n-4.756799 4.845932 5.024149\n4.756799 -4.845932 5.024149\n4.756799 4.845932 -5.024149\nY In Co\n12 2 4\ndirect\n0.441383 0.232516 0.208867 Y\n0.558617 0.767484 0.791133 Y\n0.023649 0.232516 0.791133 Y\n0.976351 0.767484 0.208867 Y\n0.185504 0.286895 0.472399 Y\n0.814496 0.713105 0.527601 Y\n0.185504 0.713105 0.898610 Y\n0.814496 0.286895 0.101390 Y\n0.316922 0.622528 0.305607 Y\n0.683078 0.377472 0.694393 Y\n0.316922 0.011315 0.694393 Y\n0.683078 0.988685 0.305607 Y\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.375333 0.000000 0.375333 Co\n0.624667 0.000000 0.624667 Co\n0.110857 0.610857 0.500000 Co\n0.889143 0.389143 0.500000 Co\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Y",
"In",
"Co"
],
"chemical_system": "Co-In-Y",
"density": 5.492385169301452,
"density_atomic": 0.03885598178449956,
"volume": 463.2491362547572,
"volume_molar": 15.498619474858707,
"formula_full": "Y12 In2 Co4",
"formula_reduced": "Y6InCo2",
"formula_anonymous": "AB2C6",
"energy": -116.36660214,
"energy_per_atom": -6.46481123,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.36660214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.032000Z",
"spacegroup": 71
},
{
"id": "mp-1201568",
"created_at": "2022-09-04T14:45:58.965371Z",
"structure_string": "Y12 In4 S24\n1.0\n3.877454 0.000000 0.000000\n0.000000 13.448444 0.000000\n0.000000 0.000000 16.606623\nY In S\n12 4 24\ndirect\n0.253971 0.036131 0.776571 Y\n0.253971 0.963869 0.223429 Y\n0.746029 0.463869 0.276571 Y\n0.746029 0.536131 0.723429 Y\n0.263598 0.246784 0.610583 Y\n0.263598 0.753216 0.389417 Y\n0.736402 0.253216 0.110583 Y\n0.736402 0.746784 0.889417 Y\n0.747235 0.309396 0.856356 Y\n0.747235 0.690604 0.143644 Y\n0.252765 0.190604 0.356356 Y\n0.252765 0.809396 0.643644 Y\n0.753199 0.000000 0.500000 In\n0.246801 0.500000 0.000000 In\n0.391599 0.500000 0.500000 In\n0.608401 0.000000 0.000000 In\n0.768205 0.397045 0.593094 S\n0.768205 0.602955 0.406906 S\n0.231795 0.102955 0.093094 S\n0.231795 0.897045 0.906906 S\n0.246065 0.307362 0.980693 S\n0.246065 0.692638 0.019307 S\n0.753935 0.192638 0.480693 S\n0.753935 0.807362 0.519307 S\n0.751635 0.107704 0.884806 S\n0.751635 0.892296 0.115194 S\n0.248365 0.392296 0.384806 S\n0.248365 0.607704 0.615194 S\n0.759123 0.178915 0.717242 S\n0.759123 0.821085 0.282758 S\n0.240877 0.321085 0.217242 S\n0.240877 0.678915 0.782758 S\n0.248632 0.384541 0.756120 S\n0.248632 0.615459 0.243880 S\n0.751368 0.115459 0.256120 S\n0.751368 0.884541 0.743880 S\n0.253615 0.020669 0.605500 S\n0.253615 0.979331 0.394500 S\n0.746385 0.479331 0.105500 S\n0.746385 0.520669 0.894500 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Y",
"In",
"S"
],
"chemical_system": "In-S-Y",
"density": 4.40214788615213,
"density_atomic": 0.046191277293554885,
"volume": 865.9643626174685,
"volume_molar": 13.037398212065193,
"formula_full": "Y12 In4 S24",
"formula_reduced": "Y3InS6",
"formula_anonymous": "AB3C6",
"energy": -266.97762141,
"energy_per_atom": -6.67444053525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.90562141,
"band_gap": 1.0907,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021424,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.201000Z",
"spacegroup": 18
},
{
"id": "mp-1207946",
"created_at": "2022-09-04T14:45:17.242998Z",
"structure_string": "Y12 In8 Ga12 O48\n1.0\n-6.365582 6.365582 6.365582\n6.365582 -6.365582 6.365582\n6.365582 6.365582 -6.365582\nY In Ga O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Y\n0.750000 0.625000 0.875000 Y\n0.750000 0.125000 0.375000 Y\n0.125000 0.250000 0.375000 Y\n0.375000 0.750000 0.125000 Y\n0.250000 0.875000 0.625000 Y\n0.875000 0.750000 0.625000 Y\n0.625000 0.250000 0.875000 Y\n0.375000 0.125000 0.250000 Y\n0.625000 0.875000 0.750000 Y\n0.125000 0.375000 0.750000 Y\n0.875000 0.625000 0.250000 Y\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.467163 0.370106 0.281975 O\n0.532837 0.629894 0.718025 O\n0.588131 0.185188 0.218025 O\n0.911869 0.129894 0.597057 O\n0.281975 0.467163 0.370106 O\n0.314812 0.911869 0.281975 O\n0.411869 0.814812 0.781975 O\n0.088131 0.870106 0.402943 O\n0.718025 0.532837 0.629894 O\n0.685188 0.088131 0.718025 O\n0.032837 0.314812 0.902943 O\n0.218025 0.588131 0.185188 O\n0.129894 0.032837 0.218025 O\n0.967163 0.685188 0.097057 O\n0.781975 0.411869 0.814812 O\n0.870106 0.967163 0.781975 O\n0.597057 0.911869 0.129894 O\n0.185188 0.467163 0.597057 O\n0.402943 0.088131 0.870106 O\n0.814812 0.532837 0.402943 O\n0.902943 0.032837 0.314812 O\n0.370106 0.588131 0.902943 O\n0.097057 0.967163 0.685188 O\n0.629894 0.411869 0.097057 O\n0.370106 0.281975 0.467163 O\n0.588131 0.902943 0.370106 O\n0.629894 0.718025 0.532837 O\n0.411869 0.097057 0.629894 O\n0.129894 0.597057 0.911869 O\n0.032837 0.218025 0.129894 O\n0.870106 0.402943 0.088131 O\n0.967163 0.781975 0.870106 O\n0.314812 0.902943 0.032837 O\n0.911869 0.281975 0.314812 O\n0.685188 0.097057 0.967163 O\n0.088131 0.718025 0.685188 O\n0.185188 0.218025 0.588131 O\n0.467163 0.597057 0.185188 O\n0.814812 0.781975 0.411869 O\n0.532837 0.402943 0.814812 O\n0.281975 0.314812 0.911869 O\n0.718025 0.685188 0.088131 O\n0.218025 0.129894 0.032837 O\n0.781975 0.870106 0.967163 O\n0.902943 0.370106 0.588131 O\n0.097057 0.629894 0.411869 O\n0.597057 0.185188 0.467163 O\n0.402943 0.814812 0.532837 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"In",
"Ga",
"O"
],
"chemical_system": "Ga-In-O-Y",
"density": 5.7779879451927565,
"density_atomic": 0.07753818745842876,
"volume": 1031.7496787359275,
"volume_molar": 7.766677243040668,
"formula_full": "Y12 In8 Ga12 O48",
"formula_reduced": "Y3In2(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -603.45591119,
"energy_per_atom": -7.543198889875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.47991119,
"band_gap": 2.7191,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.005167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.922000Z",
"spacegroup": 230
},
{
"id": "mp-1207785",
"created_at": "2022-09-04T14:45:04.947842Z",
"structure_string": "Y12 Ir4\n1.0\n6.431889 0.000000 0.000000\n0.000000 7.286326 0.000000\n0.000000 0.000000 9.272045\nY Ir\n12 4\ndirect\n0.631376 0.036183 0.250000 Y\n0.368624 0.963817 0.750000 Y\n0.131376 0.463817 0.750000 Y\n0.868624 0.536183 0.250000 Y\n0.172211 0.177117 0.063410 Y\n0.827789 0.822883 0.936590 Y\n0.672211 0.322883 0.936590 Y\n0.827789 0.822883 0.563410 Y\n0.327789 0.677117 0.063410 Y\n0.172211 0.177117 0.436590 Y\n0.327789 0.677117 0.436590 Y\n0.672211 0.322883 0.563410 Y\n0.456854 0.383314 0.250000 Ir\n0.543146 0.616686 0.750000 Ir\n0.956854 0.116686 0.750000 Ir\n0.043146 0.883314 0.250000 Ir\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Y",
"Ir"
],
"chemical_system": "Ir-Y",
"density": 7.0151534119589725,
"density_atomic": 0.03682114699310443,
"volume": 434.53290585967767,
"volume_molar": 16.355114524617548,
"formula_full": "Y12 Ir4",
"formula_reduced": "Y3Ir",
"formula_anonymous": "AB3",
"energy": -122.05250967,
"energy_per_atom": -7.628281854375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.05250967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.695000Z",
"spacegroup": 62
},
{
"id": "mp-1207912",
"created_at": "2022-09-04T14:47:28.483010Z",
"structure_string": "Y12 Mg8 Ge12 O48\n1.0\n-6.256669 6.256669 6.256669\n6.256669 -6.256669 6.256669\n6.256669 6.256669 -6.256669\nY Mg Ge O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Y\n0.750000 0.625000 0.875000 Y\n0.750000 0.125000 0.375000 Y\n0.125000 0.250000 0.375000 Y\n0.375000 0.750000 0.125000 Y\n0.250000 0.875000 0.625000 Y\n0.875000 0.750000 0.625000 Y\n0.625000 0.250000 0.875000 Y\n0.375000 0.125000 0.250000 Y\n0.625000 0.875000 0.750000 Y\n0.125000 0.375000 0.750000 Y\n0.875000 0.625000 0.250000 Y\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.375000 0.250000 0.625000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.474385 0.374714 0.287928 O\n0.525615 0.625286 0.712072 O\n0.586786 0.186457 0.212072 O\n0.913214 0.125286 0.599671 O\n0.287928 0.474385 0.374714 O\n0.313543 0.913214 0.287928 O\n0.413214 0.813543 0.787928 O\n0.086786 0.874714 0.400329 O\n0.712072 0.525615 0.625286 O\n0.686457 0.086786 0.712072 O\n0.025615 0.313543 0.900329 O\n0.212072 0.586786 0.186457 O\n0.125286 0.025615 0.212072 O\n0.974385 0.686457 0.099671 O\n0.787928 0.413214 0.813543 O\n0.874714 0.974385 0.787928 O\n0.599671 0.913214 0.125286 O\n0.186457 0.474385 0.599671 O\n0.400329 0.086786 0.874714 O\n0.813543 0.525615 0.400329 O\n0.900329 0.025615 0.313543 O\n0.374714 0.586786 0.900329 O\n0.099671 0.974385 0.686457 O\n0.625286 0.413214 0.099671 O\n0.374714 0.287928 0.474385 O\n0.586786 0.900329 0.374714 O\n0.625286 0.712072 0.525615 O\n0.413214 0.099671 0.625286 O\n0.125286 0.599671 0.913214 O\n0.025615 0.212072 0.125286 O\n0.874714 0.400329 0.086786 O\n0.974385 0.787928 0.874714 O\n0.313543 0.900329 0.025615 O\n0.913214 0.287928 0.313543 O\n0.686457 0.099671 0.974385 O\n0.086786 0.712072 0.686457 O\n0.186457 0.212072 0.586786 O\n0.474385 0.599671 0.186457 O\n0.813543 0.787928 0.413214 O\n0.525615 0.400329 0.813543 O\n0.287928 0.313543 0.913214 O\n0.712072 0.686457 0.086786 O\n0.212072 0.125286 0.025615 O\n0.787928 0.874714 0.974385 O\n0.900329 0.374714 0.586786 O\n0.099671 0.625286 0.413214 O\n0.599671 0.186457 0.474385 O\n0.400329 0.813543 0.525615 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Ge",
"O"
],
"chemical_system": "Ge-Mg-O-Y",
"density": 4.917014813453844,
"density_atomic": 0.08165832288801113,
"volume": 979.6919306035049,
"volume_molar": 7.374803384413073,
"formula_full": "Y12 Mg8 Ge12 O48",
"formula_reduced": "Y3Mg2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -621.56722084,
"energy_per_atom": -7.7695902605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -588.59122084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0743594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.215000Z",
"spacegroup": 230
},
{
"id": "mp-1198298",
"created_at": "2022-09-04T14:48:25.906789Z",
"structure_string": "Y12 Mn12 Sn24\n1.0\n9.018693 0.000000 0.000000\n0.000000 10.485970 0.000000\n0.000000 0.000000 11.462138\nY Mn Sn\n12 12 24\ndirect\n0.243999 0.828600 0.452398 Y\n0.243999 0.171400 0.547602 Y\n0.756001 0.328600 0.047602 Y\n0.756001 0.671400 0.952398 Y\n0.756001 0.171400 0.547602 Y\n0.756001 0.828600 0.452398 Y\n0.243999 0.671400 0.952398 Y\n0.243999 0.328600 0.047602 Y\n0.000000 0.835451 0.179621 Y\n0.000000 0.164549 0.820379 Y\n0.000000 0.335451 0.320379 Y\n0.000000 0.664549 0.679621 Y\n0.247099 0.587960 0.254515 Mn\n0.247099 0.412040 0.745485 Mn\n0.752901 0.087960 0.245485 Mn\n0.752901 0.912040 0.754515 Mn\n0.752901 0.412040 0.745485 Mn\n0.752901 0.587960 0.254515 Mn\n0.247099 0.912040 0.754515 Mn\n0.247099 0.087960 0.245485 Mn\n0.243045 0.500000 0.500000 Mn\n0.756955 0.000000 0.000000 Mn\n0.756955 0.500000 0.500000 Mn\n0.243045 0.000000 0.000000 Mn\n0.338597 0.838033 0.180957 Sn\n0.338597 0.161967 0.819043 Sn\n0.661403 0.338033 0.319043 Sn\n0.661403 0.661967 0.680957 Sn\n0.661403 0.161967 0.819043 Sn\n0.661403 0.838033 0.180957 Sn\n0.338597 0.661967 0.680957 Sn\n0.338597 0.338033 0.319043 Sn\n0.500000 0.544816 0.124625 Sn\n0.500000 0.455184 0.875375 Sn\n0.500000 0.044816 0.375375 Sn\n0.500000 0.955184 0.624625 Sn\n0.000000 0.540874 0.122244 Sn\n0.000000 0.459126 0.877756 Sn\n0.000000 0.040874 0.377756 Sn\n0.000000 0.959126 0.622244 Sn\n0.500000 0.623870 0.405103 Sn\n0.500000 0.376130 0.594897 Sn\n0.500000 0.123870 0.094897 Sn\n0.500000 0.876130 0.905103 Sn\n0.000000 0.628532 0.399341 Sn\n0.000000 0.371468 0.600659 Sn\n0.000000 0.128532 0.100659 Sn\n0.000000 0.871468 0.899341 Sn\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Y",
"Mn",
"Sn"
],
"chemical_system": "Mn-Sn-Y",
"density": 7.008711386631721,
"density_atomic": 0.044281608706848045,
"volume": 1083.9714590716058,
"volume_molar": 13.599643138232894,
"formula_full": "Y12 Mn12 Sn24",
"formula_reduced": "YMnSn2",
"formula_anonymous": "ABC2",
"energy": -302.43509699,
"energy_per_atom": -6.3007311872916665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.43509699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9362552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.331000Z",
"spacegroup": 55
},
{
"id": "mp-1207824",
"created_at": "2022-09-04T14:40:11.144865Z",
"structure_string": "Y12 Mn5 C15\n1.0\n0.000000 0.000000 -5.062067\n-5.251954 -9.096652 0.000000\n-5.251954 9.096652 0.000000\nY Mn C\n12 5 15\ndirect\n0.500000 0.207079 0.207079 Y\n0.500000 0.000000 0.792921 Y\n0.500000 0.792921 0.000000 Y\n0.000000 0.730093 0.185177 Y\n0.000000 0.455084 0.269907 Y\n0.000000 0.544916 0.814823 Y\n0.000000 0.814823 0.544916 Y\n0.000000 0.185177 0.730093 Y\n0.000000 0.269907 0.455084 Y\n0.500000 0.572191 0.572191 Y\n0.500000 0.000000 0.427809 Y\n0.500000 0.427809 0.000000 Y\n0.000000 0.847230 0.847230 Mn\n0.000000 0.000000 0.152770 Mn\n0.000000 0.152770 0.000000 Mn\n0.500000 0.666667 0.333333 Mn\n0.500000 0.333333 0.666667 Mn\n0.000000 0.676205 0.676205 C\n0.000000 0.000000 0.323795 C\n0.000000 0.323795 0.000000 C\n0.000000 0.199866 0.199866 C\n0.000000 0.000000 0.800134 C\n0.000000 0.800134 0.000000 C\n0.000000 0.547516 0.547516 C\n0.000000 0.000000 0.452484 C\n0.000000 0.452484 0.000000 C\n0.500000 0.714981 0.192659 C\n0.500000 0.477678 0.285019 C\n0.500000 0.522322 0.807341 C\n0.500000 0.807341 0.522322 C\n0.500000 0.192659 0.714981 C\n0.500000 0.285019 0.477678 C\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Y",
"Mn",
"C"
],
"chemical_system": "C-Mn-Y",
"density": 5.224247348934567,
"density_atomic": 0.06615910162100315,
"volume": 483.68250499098593,
"volume_molar": 9.102512900640999,
"formula_full": "Y12 Mn5 C15",
"formula_reduced": "Y12(MnC3)5",
"formula_anonymous": "A5B12C15",
"energy": -273.0104649,
"energy_per_atom": -8.531577028125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.0104649,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9681386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.927000Z",
"spacegroup": 189
},
{
"id": "mp-1207860",
"created_at": "2022-09-04T14:44:25.898372Z",
"structure_string": "Y12 Nb8 Al86\n1.0\n5.571183 -9.649572 0.000000\n5.571183 9.649572 0.000000\n0.000000 0.000000 17.778938\nY Nb Al\n12 8 86\ndirect\n0.529744 0.000000 0.596061 Y\n0.470256 0.000000 0.403939 Y\n0.000000 0.529744 0.596061 Y\n0.470256 0.000000 0.096061 Y\n0.000000 0.529744 0.903939 Y\n0.000000 0.470256 0.403939 Y\n0.529744 0.000000 0.903939 Y\n0.000000 0.470256 0.096061 Y\n0.470256 0.470256 0.596061 Y\n0.529744 0.529744 0.403939 Y\n0.529744 0.529744 0.096061 Y\n0.470256 0.470256 0.903939 Y\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.725960 0.000000 0.750000 Nb\n0.274040 0.000000 0.250000 Nb\n0.000000 0.725960 0.750000 Nb\n0.000000 0.274040 0.250000 Nb\n0.274040 0.274040 0.750000 Nb\n0.725960 0.725960 0.250000 Nb\n0.149747 0.595470 0.750000 Al\n0.850253 0.404530 0.250000 Al\n0.404530 0.554277 0.750000 Al\n0.595470 0.149747 0.750000 Al\n0.595470 0.445723 0.250000 Al\n0.404530 0.850253 0.250000 Al\n0.445723 0.850253 0.750000 Al\n0.554277 0.404530 0.750000 Al\n0.554277 0.149747 0.250000 Al\n0.445723 0.595470 0.250000 Al\n0.850253 0.445723 0.750000 Al\n0.149747 0.554277 0.250000 Al\n0.158863 0.000000 0.115268 Al\n0.841137 0.000000 0.884732 Al\n0.000000 0.158863 0.115268 Al\n0.841137 0.000000 0.615268 Al\n0.000000 0.158863 0.384732 Al\n0.000000 0.841137 0.884732 Al\n0.158863 0.000000 0.384732 Al\n0.000000 0.841137 0.615268 Al\n0.841137 0.841137 0.115268 Al\n0.158863 0.158863 0.884732 Al\n0.158863 0.158863 0.615268 Al\n0.841137 0.841137 0.384732 Al\n0.247217 0.494434 0.500000 Al\n0.752783 0.505566 0.500000 Al\n0.505566 0.752783 0.500000 Al\n0.752783 0.505566 0.000000 Al\n0.494434 0.247217 0.000000 Al\n0.494434 0.247217 0.500000 Al\n0.247217 0.494434 0.000000 Al\n0.505566 0.752783 0.000000 Al\n0.247217 0.752783 0.500000 Al\n0.752783 0.247217 0.500000 Al\n0.752783 0.247217 0.000000 Al\n0.247217 0.752783 0.000000 Al\n0.146837 0.000000 0.750000 Al\n0.853163 0.000000 0.250000 Al\n0.000000 0.146837 0.750000 Al\n0.000000 0.853163 0.250000 Al\n0.853163 0.853163 0.750000 Al\n0.146837 0.146837 0.250000 Al\n0.333333 0.666667 0.626501 Al\n0.666667 0.333333 0.373499 Al\n0.666667 0.333333 0.126501 Al\n0.666667 0.333333 0.873499 Al\n0.333333 0.666667 0.873499 Al\n0.333333 0.666667 0.126501 Al\n0.333333 0.666667 0.373499 Al\n0.666667 0.333333 0.626501 Al\n0.256145 0.000000 0.530265 Al\n0.743855 0.000000 0.469735 Al\n0.000000 0.256145 0.530265 Al\n0.743855 0.000000 0.030265 Al\n0.000000 0.256145 0.969735 Al\n0.000000 0.743855 0.469735 Al\n0.256145 0.000000 0.969735 Al\n0.000000 0.743855 0.030265 Al\n0.743855 0.743855 0.530265 Al\n0.256145 0.256145 0.469735 Al\n0.256145 0.256145 0.030265 Al\n0.743855 0.743855 0.969735 Al\n0.156825 0.394299 0.663856 Al\n0.843175 0.605701 0.336144 Al\n0.605701 0.762527 0.663856 Al\n0.843175 0.605701 0.163856 Al\n0.394299 0.156825 0.836144 Al\n0.394299 0.237473 0.336144 Al\n0.156825 0.394299 0.836144 Al\n0.605701 0.843175 0.163856 Al\n0.237473 0.843175 0.663856 Al\n0.394299 0.237473 0.163856 Al\n0.762527 0.605701 0.836144 Al\n0.762527 0.156825 0.336144 Al\n0.605701 0.762527 0.836144 Al\n0.237473 0.394299 0.163856 Al\n0.605701 0.843175 0.336144 Al\n0.394299 0.156825 0.663856 Al\n0.762527 0.156825 0.163856 Al\n0.237473 0.394299 0.336144 Al\n0.237473 0.843175 0.836144 Al\n0.762527 0.605701 0.663856 Al\n0.843175 0.237473 0.836144 Al\n0.156825 0.762527 0.163856 Al\n0.156825 0.762527 0.336144 Al\n0.843175 0.237473 0.663856 Al\n",
"nsites": 106,
"nelements": 3,
"elements": [
"Y",
"Nb",
"Al"
],
"chemical_system": "Al-Nb-Y",
"density": 3.588095273876575,
"density_atomic": 0.055451663483599395,
"volume": 1911.5747543146472,
"volume_molar": 10.860162494099267,
"formula_full": "Y12 Nb8 Al86",
"formula_reduced": "Y6Nb4Al43",
"formula_anonymous": "A4B6C43",
"energy": -516.17329293,
"energy_per_atom": -4.869559367264151,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.17329293,
"band_gap": 0.0225999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3648603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.942000Z",
"spacegroup": 193
},
{
"id": "mp-21981",
"created_at": "2022-09-04T14:47:41.950685Z",
"structure_string": "Y12 Ni12 Sn24\n1.0\n4.446924 0.000000 0.000000\n0.000000 14.723199 0.000000\n0.000000 0.000000 16.117234\nY Ni Sn\n12 12 24\ndirect\n0.250000 0.974128 0.349189 Y\n0.250000 0.525872 0.849189 Y\n0.750000 0.025872 0.650811 Y\n0.750000 0.474128 0.150811 Y\n0.250000 0.271405 0.873956 Y\n0.250000 0.228595 0.373956 Y\n0.750000 0.728595 0.126044 Y\n0.750000 0.771405 0.626044 Y\n0.250000 0.393627 0.644965 Y\n0.250000 0.106373 0.144965 Y\n0.750000 0.606373 0.355035 Y\n0.750000 0.893627 0.855035 Y\n0.250000 0.605065 0.051411 Ni\n0.250000 0.894935 0.551411 Ni\n0.750000 0.394935 0.948589 Ni\n0.750000 0.105065 0.448589 Ni\n0.250000 0.748768 0.303578 Ni\n0.250000 0.751232 0.803578 Ni\n0.750000 0.251232 0.696422 Ni\n0.750000 0.248768 0.196422 Ni\n0.250000 0.045119 0.798715 Ni\n0.250000 0.454881 0.298715 Ni\n0.750000 0.954881 0.201285 Ni\n0.750000 0.545119 0.701285 Ni\n0.250000 0.175123 0.684114 Sn\n0.250000 0.324877 0.184114 Sn\n0.750000 0.824877 0.315886 Sn\n0.750000 0.675123 0.815886 Sn\n0.250000 0.049693 0.955386 Sn\n0.250000 0.450307 0.455386 Sn\n0.750000 0.950307 0.044614 Sn\n0.750000 0.549693 0.544614 Sn\n0.250000 0.078116 0.519682 Sn\n0.250000 0.421884 0.019682 Sn\n0.750000 0.921884 0.480318 Sn\n0.750000 0.578116 0.980318 Sn\n0.250000 0.605932 0.213894 Sn\n0.250000 0.894068 0.713894 Sn\n0.750000 0.394068 0.786106 Sn\n0.750000 0.105932 0.286106 Sn\n0.250000 0.739229 0.466429 Sn\n0.250000 0.760771 0.966429 Sn\n0.750000 0.260771 0.533571 Sn\n0.750000 0.239229 0.033571 Sn\n0.250000 0.872030 0.173805 Sn\n0.250000 0.627970 0.673805 Sn\n0.750000 0.127970 0.826195 Sn\n0.750000 0.372030 0.326195 Sn\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Y",
"Ni",
"Sn"
],
"chemical_system": "Ni-Sn-Y",
"density": 7.270434841254308,
"density_atomic": 0.04548716150225982,
"volume": 1055.242807305427,
"volume_molar": 13.239209836605914,
"formula_full": "Y12 Ni12 Sn24",
"formula_reduced": "YNiSn2",
"formula_anonymous": "ABC2",
"energy": -271.38904433,
"energy_per_atom": -5.653938423541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.38904433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0248898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.676000Z",
"spacegroup": 62
},
{
"id": "mp-1105633",
"created_at": "2022-09-04T14:42:06.697745Z",
"structure_string": "Y12 Ni4\n1.0\n6.366739 0.000000 0.000000\n0.000000 6.867157 0.000000\n0.000000 0.000000 9.703759\nY Ni\n12 4\ndirect\n0.321160 0.679612 0.067417 Y\n0.178840 0.179612 0.432583 Y\n0.678840 0.320388 0.567417 Y\n0.821160 0.820388 0.932583 Y\n0.678840 0.320388 0.932583 Y\n0.821160 0.820388 0.567417 Y\n0.321160 0.679612 0.432583 Y\n0.178840 0.179612 0.067417 Y\n0.853947 0.535566 0.250000 Y\n0.646053 0.035566 0.250000 Y\n0.146053 0.464434 0.750000 Y\n0.353947 0.964434 0.750000 Y\n0.057000 0.889600 0.250000 Ni\n0.443000 0.389600 0.250000 Ni\n0.943000 0.110400 0.750000 Ni\n0.557000 0.610400 0.750000 Ni\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Y",
"Ni"
],
"chemical_system": "Ni-Y",
"density": 5.094566393129406,
"density_atomic": 0.0377125550829721,
"volume": 424.261892751581,
"volume_molar": 15.968530232837779,
"formula_full": "Y12 Ni4",
"formula_reduced": "Y3Ni",
"formula_anonymous": "AB3",
"energy": -104.54756575,
"energy_per_atom": -6.534222859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.54756575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.09e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.773000Z",
"spacegroup": 62
}
]
}