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=decomposes_to&page=12107",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12105",
"results": [
{
"id": "mp-554549",
"created_at": "2022-09-04T14:42:06.348086Z",
"structure_string": "Ca16 Ge16 O48\n1.0\n-6.337710 6.337710 6.259928\n6.337710 -6.337710 6.259928\n6.337710 6.337710 -6.259928\nCa Ge O\n16 16 48\ndirect\n0.368277 0.997792 0.121506 Ca\n0.881723 0.752208 0.378494 Ca\n0.125000 0.875000 0.750000 Ca\n0.125000 0.875000 0.250000 Ca\n0.247945 0.247945 0.000000 Ca\n0.247792 0.626285 0.129514 Ca\n0.002055 0.502055 0.500000 Ca\n0.496771 0.118277 0.870486 Ca\n0.497945 0.997945 0.500000 Ca\n0.625000 0.875000 0.750000 Ca\n0.753229 0.631723 0.629514 Ca\n0.876285 0.246771 0.878494 Ca\n0.002208 0.123715 0.370486 Ca\n0.373715 0.503229 0.621506 Ca\n0.752055 0.752055 0.000000 Ca\n0.125000 0.375000 0.250000 Ca\n0.994824 0.603564 0.861471 Ge\n0.125000 0.375000 0.750000 Ge\n0.853564 0.492092 0.108739 Ge\n0.866647 0.005176 0.608739 Ge\n0.500000 0.500000 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.383353 0.744824 0.891261 Ge\n0.742092 0.133353 0.138529 Ge\n0.507908 0.616647 0.361471 Ge\n0.250000 0.750000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.255176 0.146436 0.638529 Ge\n0.625000 0.875000 0.250000 Ge\n0.396436 0.257908 0.391261 Ge\n0.625000 0.375000 0.750000 Ge\n0.625000 0.375000 0.250000 Ge\n0.258773 0.775181 0.349493 O\n0.550245 0.488718 0.856592 O\n0.824313 0.840720 0.849493 O\n0.025181 0.175687 0.016408 O\n0.924508 0.270195 0.285864 O\n0.888644 0.674508 0.154313 O\n0.632126 0.693653 0.143408 O\n0.042669 0.457843 0.863856 O\n0.537162 0.653750 0.540124 O\n0.984331 0.638644 0.714136 O\n0.207331 0.292157 0.636144 O\n0.712838 0.096250 0.959876 O\n0.265669 0.111356 0.785864 O\n0.441594 0.276786 0.248262 O\n0.511282 0.367875 0.061527 O\n0.306347 0.449755 0.938473 O\n0.738718 0.382126 0.438473 O\n0.361356 0.075492 0.345687 O\n0.991227 0.974819 0.150507 O\n0.526786 0.778525 0.335192 O\n0.520195 0.734331 0.845687 O\n0.699755 0.261282 0.643408 O\n0.346250 0.886375 0.883412 O\n0.428813 0.792669 0.084826 O\n0.090720 0.741227 0.516408 O\n0.723214 0.971475 0.164808 O\n0.729805 0.015669 0.654313 O\n0.806667 0.558406 0.835192 O\n0.113625 0.997037 0.459876 O\n0.443333 0.191594 0.664808 O\n0.593987 0.178813 0.136144 O\n0.903750 0.863625 0.616588 O\n0.247037 0.287162 0.383412 O\n0.325492 0.479805 0.214136 O\n0.136375 0.752963 0.040124 O\n0.159280 0.008773 0.983592 O\n0.808406 0.473214 0.251738 O\n0.221475 0.556667 0.748262 O\n0.617874 0.056347 0.356592 O\n0.028525 0.193333 0.751738 O\n0.542157 0.406013 0.584826 O\n0.425687 0.909280 0.650507 O\n0.943653 0.300245 0.561527 O\n0.224819 0.574313 0.483592 O\n0.656013 0.571187 0.363856 O\n0.821187 0.957331 0.415174 O\n0.707843 0.343987 0.915174 O\n0.002963 0.462838 0.116588 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ca",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-O",
"density": 4.2455570407111525,
"density_atomic": 0.07954189469576536,
"volume": 1005.7592958526675,
"volume_molar": 7.57103006287906,
"formula_full": "Ca16 Ge16 O48",
"formula_reduced": "CaGeO3",
"formula_anonymous": "ABC3",
"energy": -562.40620909,
"energy_per_atom": -7.030077613624999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.43020909,
"band_gap": 2.5121,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002699,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.986000Z",
"spacegroup": 88
},
{
"id": "mp-558352",
"created_at": "2022-09-04T14:42:06.364447Z",
"structure_string": "K4 W4 N4 Cl4 F20\n1.0\n7.922408 0.000000 0.000000\n0.000000 7.932409 0.000000\n0.000000 1.946609 11.447398\nK W N Cl F\n4 4 4 4 20\ndirect\n0.567404 0.237904 0.603114 K\n0.432596 0.762096 0.396886 K\n0.932596 0.737904 0.603114 K\n0.067404 0.262096 0.396886 K\n0.482745 0.661514 0.735929 W\n0.017255 0.161514 0.735929 W\n0.517255 0.338486 0.264071 W\n0.982745 0.838486 0.264071 W\n0.110812 0.219353 0.863232 N\n0.889188 0.780647 0.136768 N\n0.389188 0.719353 0.863232 N\n0.610812 0.280647 0.136768 N\n0.321310 0.773240 0.982227 Cl\n0.178690 0.273240 0.982227 Cl\n0.821310 0.726760 0.017773 Cl\n0.678690 0.226760 0.017773 Cl\n0.046340 0.916471 0.775845 F\n0.964933 0.392510 0.655289 F\n0.953660 0.083529 0.224155 F\n0.035067 0.607490 0.344711 F\n0.212408 0.854815 0.203546 F\n0.281611 0.672760 0.637230 F\n0.453660 0.416471 0.775845 F\n0.546340 0.583529 0.224155 F\n0.787592 0.145185 0.796454 F\n0.464933 0.107490 0.344711 F\n0.100357 0.902842 0.406846 F\n0.712408 0.645185 0.796454 F\n0.399643 0.402842 0.406846 F\n0.718389 0.327240 0.362770 F\n0.899643 0.097158 0.593154 F\n0.600357 0.597158 0.593154 F\n0.287592 0.354815 0.203546 F\n0.535067 0.892510 0.655289 F\n0.781611 0.827240 0.362770 F\n0.218389 0.172760 0.637230 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
"K",
"W",
"N",
"Cl",
"F"
],
"chemical_system": "Cl-F-K-N-W",
"density": 3.3920898943667392,
"density_atomic": 0.05004185671544882,
"volume": 719.397767447069,
"volume_molar": 12.034207272211097,
"formula_full": "K4 W4 N4 Cl4 F20",
"formula_reduced": "KWNClF5",
"formula_anonymous": "ABCDE5",
"energy": -216.15716631,
"energy_per_atom": -6.004365730833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.26516631,
"band_gap": 2.6914,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.401000Z",
"spacegroup": 14
},
{
"id": "mp-667362",
"created_at": "2022-09-04T14:42:06.375165Z",
"structure_string": "Ce24 N8 Cl48\n1.0\n10.658180 0.000000 0.000000\n0.000000 11.258357 0.000000\n0.000000 0.000000 16.522259\nCe N Cl\n24 8 48\ndirect\n0.513147 0.212072 0.451878 Ce\n0.657379 0.464110 0.324107 Ce\n0.360788 0.978203 0.937527 Ce\n0.657379 0.035890 0.824107 Ce\n0.157379 0.035890 0.675893 Ce\n0.013147 0.212072 0.048122 Ce\n0.986853 0.787928 0.951878 Ce\n0.486853 0.787928 0.548122 Ce\n0.639212 0.478203 0.562473 Ce\n0.342621 0.535890 0.675893 Ce\n0.860788 0.521797 0.062473 Ce\n0.013147 0.287928 0.548122 Ce\n0.342621 0.964110 0.175893 Ce\n0.157379 0.464110 0.175893 Ce\n0.139212 0.021797 0.437527 Ce\n0.842621 0.964110 0.324107 Ce\n0.360788 0.521797 0.437527 Ce\n0.513147 0.287928 0.951878 Ce\n0.986853 0.712072 0.451878 Ce\n0.139212 0.478203 0.937527 Ce\n0.860788 0.978203 0.562473 Ce\n0.842621 0.535890 0.824107 Ce\n0.639212 0.021797 0.062473 Ce\n0.486853 0.712072 0.048122 Ce\n0.949897 0.590957 0.939941 N\n0.050103 0.409043 0.060059 N\n0.550103 0.090957 0.939941 N\n0.949897 0.909043 0.439941 N\n0.449897 0.909043 0.060059 N\n0.050103 0.090957 0.560059 N\n0.550103 0.409043 0.439941 N\n0.449897 0.590957 0.560059 N\n0.629811 0.561034 0.160218 Cl\n0.870189 0.061034 0.160218 Cl\n0.667279 0.214002 0.313763 Cl\n0.667279 0.285998 0.813763 Cl\n0.143362 0.530248 0.553008 Cl\n0.897185 0.420716 0.225975 Cl\n0.356638 0.030248 0.553008 Cl\n0.167279 0.285998 0.686237 Cl\n0.469439 0.185926 0.123494 Cl\n0.248950 0.283831 0.454502 Cl\n0.030561 0.685926 0.123494 Cl\n0.251050 0.783831 0.454502 Cl\n0.102815 0.920716 0.274025 Cl\n0.969439 0.314074 0.876506 Cl\n0.370189 0.438966 0.839782 Cl\n0.969439 0.185926 0.376506 Cl\n0.167279 0.214002 0.186237 Cl\n0.129811 0.938966 0.839782 Cl\n0.332721 0.714002 0.186237 Cl\n0.030561 0.814074 0.623494 Cl\n0.143362 0.969752 0.053008 Cl\n0.251050 0.716169 0.954502 Cl\n0.629811 0.938966 0.660218 Cl\n0.643362 0.969752 0.446992 Cl\n0.129811 0.561034 0.339782 Cl\n0.897185 0.079284 0.725975 Cl\n0.602815 0.579284 0.725975 Cl\n0.397185 0.420716 0.274025 Cl\n0.751050 0.783831 0.045498 Cl\n0.248950 0.216169 0.954502 Cl\n0.397185 0.079284 0.774025 Cl\n0.832721 0.785998 0.813763 Cl\n0.856638 0.469752 0.446992 Cl\n0.643362 0.530248 0.946992 Cl\n0.332721 0.785998 0.686237 Cl\n0.356638 0.469752 0.053008 Cl\n0.102815 0.579284 0.774025 Cl\n0.602815 0.920716 0.225975 Cl\n0.530561 0.814074 0.876506 Cl\n0.530561 0.685926 0.376506 Cl\n0.832721 0.714002 0.313763 Cl\n0.370189 0.061034 0.339782 Cl\n0.870189 0.438966 0.660218 Cl\n0.751050 0.716169 0.545498 Cl\n0.748950 0.216169 0.545498 Cl\n0.856638 0.030248 0.946992 Cl\n0.748950 0.283831 0.045498 Cl\n0.469439 0.314074 0.623494 Cl\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ce",
"N",
"Cl"
],
"chemical_system": "Ce-Cl-N",
"density": 4.33575436040408,
"density_atomic": 0.040351761198023604,
"volume": 1982.5652617095268,
"volume_molar": 14.924108839876261,
"formula_full": "Ce24 N8 Cl48",
"formula_reduced": "Ce3NCl6",
"formula_anonymous": "AB3C6",
"energy": -498.71718406,
"energy_per_atom": -6.23396480075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.35718406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.5949622,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.283000Z",
"spacegroup": 61
},
{
"id": "mp-754221",
"created_at": "2022-09-04T14:42:06.381400Z",
"structure_string": "Li2 Fe4 F10\n1.0\n1.985673 -5.203194 0.000000\n1.985673 5.203194 0.000000\n0.000000 0.000000 10.390882\nLi Fe F\n2 4 10\ndirect\n0.819699 0.180301 0.250000 Li\n0.180301 0.819699 0.750000 Li\n0.863834 0.136166 0.569296 Fe\n0.863834 0.136166 0.930704 Fe\n0.136166 0.863834 0.069296 Fe\n0.136166 0.863834 0.430704 Fe\n0.944530 0.055470 0.114923 F\n0.681359 0.318641 0.065138 F\n0.944530 0.055470 0.385077 F\n0.681359 0.318641 0.434862 F\n0.767451 0.232549 0.750000 F\n0.232549 0.767451 0.250000 F\n0.055470 0.944530 0.614923 F\n0.055470 0.944530 0.885077 F\n0.318641 0.681359 0.565138 F\n0.318641 0.681359 0.934862 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.3042049497822883,
"density_atomic": 0.07451776568627466,
"volume": 214.71389879510332,
"volume_molar": 8.081483260453167,
"formula_full": "Li2 Fe4 F10",
"formula_reduced": "LiFe2F5",
"formula_anonymous": "AB2C5",
"energy": -99.71929735999998,
"energy_per_atom": -6.232456084999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.07529736,
"band_gap": 2.5454,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.022000Z",
"spacegroup": 63
},
{
"id": "mp-568964",
"created_at": "2022-09-04T14:42:06.611789Z",
"structure_string": "La6 Mg2 Bi10\n1.0\n4.933498 -8.545069 0.000000\n4.933498 8.545069 0.000000\n0.000000 0.000000 6.611781\nLa Mg Bi\n6 2 10\ndirect\n0.380420 0.000000 0.750000 La\n0.619580 0.619580 0.750000 La\n0.000000 0.380420 0.750000 La\n0.619580 0.000000 0.250000 La\n0.380420 0.380420 0.250000 La\n0.000000 0.619580 0.250000 La\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.265725 0.000000 0.250000 Bi\n0.666667 0.333333 0.000000 Bi\n0.734275 0.734275 0.250000 Bi\n0.000000 0.734275 0.750000 Bi\n0.000000 0.265725 0.250000 Bi\n0.333333 0.666667 0.500000 Bi\n0.666667 0.333333 0.500000 Bi\n0.734275 0.000000 0.750000 Bi\n0.265725 0.265725 0.750000 Bi\n0.333333 0.666667 0.000000 Bi\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Mg",
"Bi"
],
"chemical_system": "Bi-La-Mg",
"density": 8.852308321500182,
"density_atomic": 0.03228891999438555,
"volume": 557.4667719802914,
"volume_molar": 18.650796499378547,
"formula_full": "La6 Mg2 Bi10",
"formula_reduced": "La3MgBi5",
"formula_anonymous": "AB3C5",
"energy": -84.75392849,
"energy_per_atom": -4.708551582777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.75392849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002837,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.159000Z",
"spacegroup": 193
},
{
"id": "mp-1105630",
"created_at": "2022-09-04T14:42:06.674384Z",
"structure_string": "La3 Ga6 Co9\n1.0\n0.000000 0.000000 3.858782\n9.177961 0.000000 0.000000\n-4.588980 7.962113 0.000000\nLa Ga Co\n3 6 9\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.333037 0.666074 La\n0.500000 0.666963 0.333926 La\n0.500000 0.686668 0.000000 Ga\n0.500000 0.000528 0.685451 Ga\n0.500000 0.315077 0.314549 Ga\n0.500000 0.313332 0.000000 Ga\n0.500000 0.999472 0.314549 Ga\n0.500000 0.684923 0.685451 Ga\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.181389 0.362778 Co\n0.000000 0.636701 0.818583 Co\n0.000000 0.181881 0.818583 Co\n0.000000 0.818611 0.637222 Co\n0.000000 0.818119 0.181417 Co\n0.000000 0.363299 0.181417 Co\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-La",
"density": 8.040834383895957,
"density_atomic": 0.06383336165757537,
"volume": 281.98420908111245,
"volume_molar": 9.434158884354053,
"formula_full": "La3 Ga6 Co9",
"formula_reduced": "LaGa2Co3",
"formula_anonymous": "AB2C3",
"energy": -103.08382209,
"energy_per_atom": -5.726879005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.08382209,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3222305,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.570000Z",
"spacegroup": 191
},
{
"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
},
{
"id": "mp-4851",
"created_at": "2022-09-04T14:42:06.373004Z",
"structure_string": "Sr8 Ga16 O32\n1.0\n9.111356 0.000000 0.000000\n0.000000 8.487282 0.000000\n0.000000 0.762990 10.801264\nSr Ga O\n8 16 32\ndirect\n0.713190 0.502014 0.130602 Sr\n0.213190 0.497986 0.369398 Sr\n0.286810 0.497986 0.869398 Sr\n0.786810 0.502014 0.630602 Sr\n0.739597 0.034581 0.148849 Sr\n0.239597 0.965419 0.351151 Sr\n0.260403 0.965419 0.851151 Sr\n0.760403 0.034581 0.648849 Sr\n0.557962 0.678118 0.360807 Ga\n0.057962 0.321882 0.139193 Ga\n0.442038 0.321882 0.639193 Ga\n0.942038 0.678118 0.860807 Ga\n0.905155 0.195523 0.389071 Ga\n0.405155 0.804477 0.110929 Ga\n0.094845 0.804477 0.610929 Ga\n0.594845 0.195523 0.889071 Ga\n0.893172 0.794900 0.380459 Ga\n0.393172 0.205100 0.119541 Ga\n0.106828 0.205100 0.619541 Ga\n0.606828 0.794900 0.880459 Ga\n0.063548 0.720197 0.130308 Ga\n0.563548 0.279803 0.369692 Ga\n0.936452 0.279803 0.869692 Ga\n0.436452 0.720197 0.630308 Ga\n0.745079 0.652816 0.426051 O\n0.245079 0.347184 0.073949 O\n0.254921 0.347184 0.573949 O\n0.754921 0.652816 0.926051 O\n0.579174 0.782906 0.202234 O\n0.079174 0.217094 0.297766 O\n0.420826 0.217094 0.797766 O\n0.920826 0.782906 0.702234 O\n0.065933 0.717628 0.458739 O\n0.565933 0.282372 0.041261 O\n0.934067 0.282372 0.541261 O\n0.434067 0.717628 0.958739 O\n0.748110 0.271696 0.292060 O\n0.248110 0.728304 0.207940 O\n0.251890 0.728304 0.707940 O\n0.751890 0.271696 0.792060 O\n0.939110 0.849725 0.214324 O\n0.439110 0.150275 0.285676 O\n0.060890 0.150275 0.785676 O\n0.560890 0.849725 0.714324 O\n0.488894 0.479743 0.321387 O\n0.988894 0.520257 0.178613 O\n0.511106 0.520257 0.678613 O\n0.011106 0.479743 0.821387 O\n0.660885 0.990319 0.933871 O\n0.160885 0.009681 0.566129 O\n0.339115 0.009681 0.066129 O\n0.839115 0.990319 0.433871 O\n0.416250 0.761364 0.460673 O\n0.916250 0.238636 0.039327 O\n0.583750 0.238636 0.539327 O\n0.083750 0.761364 0.960673 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sr",
"density": 4.629144651715605,
"density_atomic": 0.06704429028729961,
"volume": 835.2687419022204,
"volume_molar": 8.982332028863004,
"formula_full": "Sr8 Ga16 O32",
"formula_reduced": "Sr(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -368.11120959,
"energy_per_atom": -6.573414456964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.12720959,
"band_gap": 2.8011,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012599,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.669000Z",
"spacegroup": 14
},
{
"id": "mp-981250",
"created_at": "2022-09-04T14:42:06.374615Z",
"structure_string": "Sm1 Pu1 O3\n1.0\n4.353633 0.000000 0.000000\n0.000000 4.353633 0.000000\n0.000000 0.000000 4.353633\nSm Pu O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Pu\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sm",
"Pu",
"O"
],
"chemical_system": "O-Pu-Sm",
"density": 8.90159294072665,
"density_atomic": 0.06059189780567369,
"volume": 82.5192836183423,
"volume_molar": 9.93885482728039,
"formula_full": "Sm1 Pu1 O3",
"formula_reduced": "SmPuO3",
"formula_anonymous": "ABC3",
"energy": -48.54825412,
"energy_per_atom": -9.709650824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.48725412,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8867867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.238000Z",
"spacegroup": 221
},
{
"id": "mp-1516478",
"created_at": "2022-09-04T14:42:06.379179Z",
"structure_string": "K1 Sr1 Nd1 Fe1 O6\n1.0\n0.000000 -4.172939 -4.172939\n4.172939 -0.000000 -4.172939\n4.172939 -4.172939 -0.000000\nK Sr Nd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Nd\n-0.000000 0.000000 -0.000000 Fe\n0.775013 0.224987 0.224987 O\n0.224987 0.775013 0.775013 O\n0.775013 0.224987 0.775013 O\n0.224987 0.775013 0.224987 O\n0.775013 0.775013 0.224987 O\n0.224987 0.224987 0.775013 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"Nd",
"Fe",
"O"
],
"chemical_system": "Fe-K-Nd-O-Sr",
"density": 4.830918579362122,
"density_atomic": 0.06880878599842827,
"volume": 145.33027802915197,
"volume_molar": 8.751993909814885,
"formula_full": "K1 Sr1 Nd1 Fe1 O6",
"formula_reduced": "KSrNdFeO6",
"formula_anonymous": "ABCDE6",
"energy": -67.69022171,
"energy_per_atom": -6.7690221710000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.31222171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.835000Z",
"spacegroup": 216
},
{
"id": "mp-1202563",
"created_at": "2022-09-04T14:42:06.383191Z",
"structure_string": "As4 P2 H2 Br6 F22\n1.0\n9.064238 0.000000 0.000000\n0.000000 6.407347 0.000000\n0.000000 1.009012 12.210514\nAs P H Br F\n4 2 2 6 22\ndirect\n0.750000 0.865670 0.103516 As\n0.250000 0.134330 0.896484 As\n0.750000 0.794439 0.414676 As\n0.250000 0.205561 0.585324 As\n0.250000 0.540614 0.192127 P\n0.750000 0.459386 0.807873 P\n0.250000 0.660241 0.089397 H\n0.750000 0.339759 0.910603 H\n0.443215 0.349390 0.204149 Br\n0.943215 0.650610 0.795851 Br\n0.556785 0.650610 0.795851 Br\n0.056785 0.349390 0.204149 Br\n0.250000 0.756283 0.316197 Br\n0.750000 0.243717 0.683803 Br\n0.556485 0.859565 0.110562 F\n0.056485 0.140435 0.889438 F\n0.443515 0.140435 0.889438 F\n0.943515 0.859565 0.110562 F\n0.750000 0.977018 0.967661 F\n0.250000 0.022982 0.032339 F\n0.750000 0.114148 0.155380 F\n0.250000 0.885852 0.844620 F\n0.750000 0.608062 0.062411 F\n0.250000 0.391938 0.937589 F\n0.750000 0.739020 0.249231 F\n0.250000 0.260980 0.750769 F\n0.614031 0.981705 0.379174 F\n0.114031 0.018295 0.620826 F\n0.385969 0.018295 0.620826 F\n0.885969 0.981705 0.379174 F\n0.750000 0.833781 0.553968 F\n0.250000 0.166219 0.446032 F\n0.614450 0.600991 0.423478 F\n0.114450 0.399009 0.576522 F\n0.385550 0.399009 0.576522 F\n0.885550 0.600991 0.423478 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
"As",
"P",
"H",
"Br",
"F"
],
"chemical_system": "As-Br-F-H-P",
"density": 2.9527998679219607,
"density_atomic": 0.05076437107627074,
"volume": 709.1587906390474,
"volume_molar": 11.862927940054762,
"formula_full": "As4 P2 H2 Br6 F22",
"formula_reduced": "As2PHBr3F11",
"formula_anonymous": "ABC2D3E11",
"energy": -160.09247561,
"energy_per_atom": -4.447013211388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.36647561,
"band_gap": 3.514,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.1e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.162000Z",
"spacegroup": 11
},
{
"id": "mp-756296",
"created_at": "2022-09-04T14:42:06.398407Z",
"structure_string": "Er4 Ti4 O12\n1.0\n5.303883 0.000000 0.000000\n0.000000 5.688936 0.000000\n0.000000 0.000000 7.660294\nEr Ti O\n4 4 12\ndirect\n0.023066 0.926055 0.250000 Er\n0.476934 0.426055 0.250000 Er\n0.523066 0.573945 0.750000 Er\n0.976934 0.073945 0.750000 Er\n0.000000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.127044 0.451039 0.750000 O\n0.187413 0.194928 0.060648 O\n0.187413 0.194928 0.439352 O\n0.312587 0.694928 0.060648 O\n0.312587 0.694928 0.439352 O\n0.372956 0.951039 0.750000 O\n0.627044 0.048961 0.250000 O\n0.687413 0.305072 0.560648 O\n0.687413 0.305072 0.939352 O\n0.812587 0.805072 0.560648 O\n0.812587 0.805072 0.939352 O\n0.872956 0.548961 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Er",
"Ti",
"O"
],
"chemical_system": "Er-O-Ti",
"density": 7.561352072588911,
"density_atomic": 0.08652857953161334,
"volume": 231.137505183394,
"volume_molar": 6.959712955648142,
"formula_full": "Er4 Ti4 O12",
"formula_reduced": "ErTiO3",
"formula_anonymous": "ABC3",
"energy": -182.10885407,
"energy_per_atom": -9.1054427035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.86485407000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9341065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.050000Z",
"spacegroup": 62
}
]
}