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=created_at&page=12115",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=12113",
"results": [
{
"id": "mp-24266",
"created_at": "2022-09-04T14:48:28.468406Z",
"structure_string": "Ca8 B4 H4 N8\n1.0\n3.680677 0.000000 0.000000\n0.000000 9.211012 0.000000\n0.000000 0.000000 10.010335\nCa B H N\n8 4 4 8\ndirect\n0.250000 0.676608 0.524333 Ca\n0.750000 0.323392 0.475667 Ca\n0.250000 0.176608 0.975667 Ca\n0.750000 0.823392 0.024333 Ca\n0.250000 0.527329 0.155870 Ca\n0.750000 0.472671 0.844130 Ca\n0.250000 0.027329 0.344130 Ca\n0.750000 0.972671 0.655870 Ca\n0.250000 0.734452 0.823507 B\n0.750000 0.265548 0.176493 B\n0.250000 0.234452 0.676493 B\n0.750000 0.765548 0.323507 B\n0.250000 0.959034 0.102567 H\n0.750000 0.040966 0.897433 H\n0.250000 0.459034 0.397433 H\n0.750000 0.540966 0.602567 H\n0.750000 0.679061 0.216896 N\n0.250000 0.320939 0.783104 N\n0.750000 0.179061 0.283104 N\n0.250000 0.820939 0.716896 N\n0.750000 0.847567 0.435697 N\n0.250000 0.152433 0.564303 N\n0.750000 0.347567 0.064303 N\n0.250000 0.652433 0.935697 N\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"B",
"H",
"N"
],
"chemical_system": "B-Ca-H-N",
"density": 2.3483588778235904,
"density_atomic": 0.07071761000512147,
"volume": 339.3779851759963,
"volume_molar": 8.515758323229345,
"formula_full": "Ca8 B4 H4 N8",
"formula_reduced": "Ca2BHN2",
"formula_anonymous": "ABC2D2",
"energy": -151.56557122,
"energy_per_atom": -6.315232134166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.96157122,
"band_gap": 3.0020000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001086,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:24.107000Z",
"spacegroup": 62
},
{
"id": "mp-1224620",
"created_at": "2022-09-04T14:48:28.469294Z",
"structure_string": "In4 Co12 C3\n1.0\n3.828392 0.000000 0.000000\n0.000000 3.828392 0.000000\n0.000000 0.000000 15.179937\nIn Co C\n4 12 3\ndirect\n0.000000 0.000000 0.877170 In\n0.000000 0.000000 0.122830 In\n0.000000 0.000000 0.374698 In\n0.000000 0.000000 0.625302 In\n0.500000 0.500000 0.880266 Co\n0.500000 0.500000 0.119734 Co\n0.500000 0.500000 0.373712 Co\n0.500000 0.500000 0.626288 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.250100 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.749900 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.250100 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.749900 Co\n0.500000 0.500000 0.243517 C\n0.500000 0.500000 0.500000 C\n0.500000 0.500000 0.756483 C\n",
"nsites": 19,
"nelements": 3,
"elements": [
"In",
"Co",
"C"
],
"chemical_system": "C-Co-In",
"density": 8.974955305804007,
"density_atomic": 0.08539861586591316,
"volume": 222.48604157510528,
"volume_molar": 7.051801365792085,
"formula_full": "In4 Co12 C3",
"formula_reduced": "In4(Co4C)3",
"formula_anonymous": "A3B4C12",
"energy": -123.01608399,
"energy_per_atom": -6.474530736315789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.01608399,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2649437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.219000Z",
"spacegroup": 123
},
{
"id": "mp-21060",
"created_at": "2022-09-04T14:48:28.481075Z",
"structure_string": "Na4 Fe4 O8\n1.0\n5.435538 0.000000 0.000000\n0.000000 5.793549 0.000000\n0.000000 0.000000 7.262804\nNa Fe O\n4 4 8\ndirect\n0.020278 0.926789 0.621991 Na\n0.020278 0.426789 0.878009 Na\n0.520278 0.573211 0.121991 Na\n0.520278 0.073211 0.378009 Na\n0.507215 0.566935 0.626616 Fe\n0.507215 0.066935 0.873384 Fe\n0.007215 0.433065 0.373384 Fe\n0.007215 0.933065 0.126616 Fe\n0.088751 0.613018 0.160565 O\n0.158354 0.547183 0.591777 O\n0.658354 0.952817 0.091777 O\n0.588751 0.886982 0.660565 O\n0.658354 0.452817 0.408223 O\n0.588751 0.386982 0.839435 O\n0.088751 0.113018 0.339435 O\n0.158354 0.047183 0.908223 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 3.218761984945283,
"density_atomic": 0.06995655875344606,
"volume": 228.7133656243753,
"volume_molar": 8.608400509270835,
"formula_full": "Na4 Fe4 O8",
"formula_reduced": "NaFeO2",
"formula_anonymous": "ABC2",
"energy": -106.79899088,
"energy_per_atom": -6.67493693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.27899088,
"band_gap": 1.6406,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9984221,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:30.686000Z",
"spacegroup": 33
},
{
"id": "mp-1105703",
"created_at": "2022-09-04T14:48:28.485568Z",
"structure_string": "Ce4 Si10 Ir6\n1.0\n-2.948220 5.006178 5.784936\n2.948220 -5.006178 5.784936\n2.948220 5.006178 -5.784936\nCe Si Ir\n4 10 6\ndirect\n0.861826 0.631575 0.230251 Ce\n0.138175 0.368425 0.769749 Ce\n0.401324 0.131575 0.269749 Ce\n0.598676 0.868425 0.730251 Ce\n0.500000 0.750000 0.250000 Si\n0.500000 0.250000 0.750000 Si\n0.226566 0.976566 0.750000 Si\n0.773434 0.523434 0.750000 Si\n0.773434 0.023434 0.250000 Si\n0.226566 0.476566 0.250000 Si\n0.045906 0.892788 0.153118 Si\n0.954094 0.107212 0.846882 Si\n0.739670 0.392788 0.346882 Si\n0.260330 0.607212 0.653118 Si\n0.000000 0.750000 0.750000 Ir\n0.000000 0.250000 0.250000 Ir\n0.247063 0.861041 0.386021 Ir\n0.752937 0.138959 0.613979 Ir\n0.475020 0.361041 0.113979 Ir\n0.524980 0.638959 0.886021 Ir\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Ir"
],
"chemical_system": "Ce-Ir-Si",
"density": 9.698057601410076,
"density_atomic": 0.05856056663843638,
"volume": 341.5267499627121,
"volume_molar": 10.283610807903885,
"formula_full": "Ce4 Si10 Ir6",
"formula_reduced": "Ce2Si5Ir3",
"formula_anonymous": "A2B3C5",
"energy": -150.10018419,
"energy_per_atom": -7.5050092095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.81018419,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.043362,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:39.305000Z",
"spacegroup": 72
},
{
"id": "mp-27729",
"created_at": "2022-09-04T14:48:28.488540Z",
"structure_string": "I2 Cl6\n1.0\n6.017291 0.000000 0.000000\n0.482227 6.220102 0.000000\n0.830005 2.783139 8.348936\nI Cl\n2 6\ndirect\n0.820416 0.000572 0.816436 I\n0.179584 0.999428 0.183564 I\n0.442535 0.257965 0.204312 Cl\n0.557465 0.742035 0.795688 Cl\n0.878653 0.736160 0.124979 Cl\n0.121347 0.263840 0.875021 Cl\n0.208984 0.743453 0.449650 Cl\n0.791016 0.256547 0.550350 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"I",
"Cl"
],
"chemical_system": "Cl-I",
"density": 2.479112138530346,
"density_atomic": 0.025601200673579454,
"volume": 312.4853440274789,
"volume_molar": 23.52288408963129,
"formula_full": "I2 Cl6",
"formula_reduced": "ICl3",
"formula_anonymous": "AB3",
"energy": -19.45408327,
"energy_per_atom": -2.43176040875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.77008327,
"band_gap": 1.7959999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:23.121000Z",
"spacegroup": 2
},
{
"id": "mp-1093660",
"created_at": "2022-09-04T14:48:28.490433Z",
"structure_string": "Li1 Mg2 In1\n1.0\n-5.866142 5.920438 8.479989\n5.866142 -5.920438 8.479989\n5.866142 5.920438 -8.479989\nLi Mg In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.249155 0.249155 Mg\n0.000000 0.750845 0.750845 Mg\n0.000000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mg",
"In"
],
"chemical_system": "In-Li-Mg",
"density": 0.24014745164841006,
"density_atomic": 0.0033954575245069133,
"volume": 1178.0444818201277,
"volume_molar": 177.35874227655174,
"formula_full": "Li1 Mg2 In1",
"formula_reduced": "LiMg2In",
"formula_anonymous": "ABC2",
"energy": -3.23244003,
"energy_per_atom": -0.8081100075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.23244003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5113065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.962000Z",
"spacegroup": 71
},
{
"id": "mp-1041171",
"created_at": "2022-09-04T14:48:28.491020Z",
"structure_string": "Ca6 Fe12 O24\n1.0\n3.141677 -5.441544 0.000000\n3.141677 5.441544 0.000000\n0.000000 0.000000 15.450603\nCa Fe O\n6 12 24\ndirect\n0.333333 0.666667 0.043327 Ca\n0.666667 0.333333 0.379061 Ca\n0.666667 0.333333 0.002132 Ca\n0.000000 0.000000 0.711818 Ca\n0.333333 0.666667 0.285908 Ca\n0.666667 0.333333 0.627158 Ca\n0.830579 0.661159 0.169321 Fe\n0.830579 0.169421 0.169321 Fe\n0.165903 0.331807 0.499583 Fe\n0.338841 0.169421 0.169321 Fe\n0.000000 0.000000 0.333373 Fe\n0.165903 0.834097 0.499583 Fe\n0.494824 0.989648 0.830034 Fe\n0.668193 0.834097 0.499583 Fe\n0.010352 0.505176 0.830034 Fe\n0.333333 0.666667 0.661527 Fe\n0.494824 0.505176 0.830034 Fe\n0.000000 0.000000 0.952584 Fe\n0.514877 0.485123 0.102681 O\n0.666667 0.333333 0.237857 O\n0.970246 0.485123 0.102681 O\n0.514877 0.029754 0.102681 O\n0.139160 0.278320 0.245363 O\n0.857402 0.142598 0.424614 O\n0.721680 0.860840 0.245363 O\n0.000000 0.000000 0.079611 O\n0.285196 0.142598 0.424614 O\n0.000000 0.000000 0.568274 O\n0.139160 0.860840 0.245363 O\n0.857402 0.714804 0.424614 O\n0.477237 0.954475 0.577021 O\n0.192582 0.807418 0.753197 O\n0.045525 0.522763 0.577021 O\n0.333333 0.666667 0.432318 O\n0.333333 0.666667 0.897546 O\n0.614836 0.807418 0.753197 O\n0.477237 0.522763 0.577021 O\n0.192582 0.385164 0.753197 O\n0.833018 0.666036 0.903147 O\n0.666667 0.333333 0.772630 O\n0.333964 0.166982 0.903147 O\n0.833018 0.166982 0.903147 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 4.069335022109507,
"density_atomic": 0.07950422040328468,
"volume": 528.2738424067961,
"volume_molar": 7.574617711428056,
"formula_full": "Ca6 Fe12 O24",
"formula_reduced": "Ca(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -322.13113846,
"energy_per_atom": -7.669789010952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.57113846,
"band_gap": 1.6264999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 60.0016531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.535000Z",
"spacegroup": 156
},
{
"id": "mp-555812",
"created_at": "2022-09-04T14:48:28.494718Z",
"structure_string": "Na2 Sr6 Bi2 O12\n1.0\n4.921328 -5.046175 0.000000\n4.921328 5.046175 0.000000\n-0.252860 0.000000 7.044105\nNa Sr Bi O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.402548 0.750000 0.097452 Sr\n0.250000 0.902548 0.597452 Sr\n0.750000 0.097452 0.402548 Sr\n0.597452 0.250000 0.902548 Sr\n0.097452 0.402548 0.750000 Sr\n0.902548 0.597452 0.250000 Sr\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.446261 0.570998 0.791856 O\n0.570998 0.791856 0.446261 O\n0.429002 0.208144 0.553739 O\n0.291856 0.070998 0.946261 O\n0.208144 0.553739 0.429002 O\n0.553739 0.429002 0.208144 O\n0.070998 0.946261 0.291856 O\n0.946261 0.291856 0.070998 O\n0.708144 0.929002 0.053739 O\n0.791856 0.446261 0.570998 O\n0.929002 0.053739 0.708144 O\n0.053739 0.708144 0.929002 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Bi",
"O"
],
"chemical_system": "Bi-Na-O-Sr",
"density": 5.608396051057013,
"density_atomic": 0.06288140623251993,
"volume": 349.86494924508247,
"volume_molar": 9.576981687927919,
"formula_full": "Na2 Sr6 Bi2 O12",
"formula_reduced": "NaSr3BiO6",
"formula_anonymous": "ABC3D6",
"energy": -134.98404778,
"energy_per_atom": -6.135638535454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.74004778,
"band_gap": 1.7088,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:24.090000Z",
"spacegroup": 167
},
{
"id": "mp-770891",
"created_at": "2022-09-04T14:48:28.497046Z",
"structure_string": "Ti3 Cr3 Sb2 O16\n1.0\n-5.959030 0.000000 0.000000\n2.976927 5.195730 0.000000\n-0.010876 -0.037107 -9.334162\nTi Cr Sb O\n3 3 2 16\ndirect\n0.334867 0.168078 0.788385 Ti\n0.830091 0.665020 0.787563 Ti\n0.158753 0.824817 0.299956 Ti\n0.827871 0.171176 0.790501 Cr\n0.170686 0.340646 0.289642 Cr\n0.660693 0.839303 0.279316 Cr\n0.667484 0.325902 0.509772 Sb\n0.334008 0.662670 0.010963 Sb\n0.339625 0.162565 0.396833 O\n0.520807 0.475501 0.658583 O\n0.659010 0.342150 0.896206 O\n0.001439 0.996419 0.695325 O\n0.991916 0.994302 0.198267 O\n0.829787 0.655911 0.396985 O\n0.516843 0.043798 0.660724 O\n0.954496 0.480522 0.659720 O\n0.174247 0.826434 0.893762 O\n0.832299 0.164421 0.398998 O\n0.048048 0.532775 0.161184 O\n0.482818 0.957128 0.160812 O\n0.345379 0.680688 0.393572 O\n0.173621 0.337089 0.898556 O\n0.484317 0.527605 0.161344 O\n0.660695 0.824880 0.897309 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ti",
"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-O-Sb-Ti",
"density": 4.591478813079939,
"density_atomic": 0.08304505198081458,
"volume": 288.9997588964672,
"volume_molar": 7.251655115335782,
"formula_full": "Ti3 Cr3 Sb2 O16",
"formula_reduced": "Ti3Cr3(SbO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -200.7637475,
"energy_per_atom": -8.365156145833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.7747475,
"band_gap": 0.7077999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.432000Z",
"spacegroup": 1
},
{
"id": "mp-1076669",
"created_at": "2022-09-04T14:48:28.498859Z",
"structure_string": "La7 Sm1 Mn6 Fe2 O24\n1.0\n5.569732 -5.570285 0.000000\n5.569732 5.570285 0.000000\n0.000000 0.000000 7.903594\nLa Sm Mn Fe O\n7 1 6 2 24\ndirect\n0.251432 0.251432 0.000000 La\n0.748584 0.251455 0.000000 La\n0.251455 0.748584 0.000000 La\n0.748558 0.748558 0.000000 La\n0.748536 0.251443 0.500000 La\n0.251443 0.748536 0.500000 La\n0.748571 0.748571 0.500000 La\n0.251517 0.251517 0.500000 Sm\n0.499780 0.000236 0.749764 Mn\n0.000236 0.499780 0.749764 Mn\n0.499761 0.499761 0.749767 Mn\n0.499780 0.000236 0.250236 Mn\n0.000236 0.499780 0.250236 Mn\n0.499761 0.499761 0.250233 Mn\n0.000274 0.000274 0.749734 Fe\n0.000274 0.000274 0.250266 Fe\n0.000042 0.000042 0.000000 O\n0.499952 0.000052 0.000000 O\n0.000052 0.499952 0.000000 O\n0.499952 0.499952 0.000000 O\n0.001013 0.001013 0.500000 O\n0.498881 0.001117 0.500000 O\n0.001117 0.498881 0.500000 O\n0.498836 0.498836 0.500000 O\n0.001069 0.250063 0.748928 O\n0.498868 0.249541 0.748872 O\n0.000052 0.749982 0.749958 O\n0.499955 0.750451 0.749950 O\n0.001069 0.250063 0.251072 O\n0.498868 0.249541 0.251128 O\n0.000052 0.749982 0.250042 O\n0.499955 0.750451 0.250050 O\n0.250063 0.001069 0.748928 O\n0.749982 0.000052 0.749958 O\n0.249541 0.498868 0.748872 O\n0.750451 0.499955 0.749950 O\n0.250063 0.001069 0.251072 O\n0.749982 0.000052 0.250042 O\n0.249541 0.498868 0.251128 O\n0.750451 0.499955 0.250050 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 6.5958716835611915,
"density_atomic": 0.08156308764468823,
"volume": 490.41792255647874,
"volume_molar": 7.383414402154735,
"formula_full": "La7 Sm1 Mn6 Fe2 O24",
"formula_reduced": "La7SmMn6(FeO12)2",
"formula_anonymous": "AB2C6D7E24",
"energy": -344.14515463,
"energy_per_atom": -8.60362886575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.13715463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.0045379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:18.907000Z",
"spacegroup": 38
},
{
"id": "mp-1209343",
"created_at": "2022-09-04T14:48:28.502875Z",
"structure_string": "Sr8 In16 Au12\n1.0\n7.684522 -13.309983 0.000000\n7.684522 13.309983 0.000000\n0.000000 0.000000 4.611110\nSr In Au\n8 16 12\ndirect\n0.451316 0.000000 0.000000 Sr\n0.000000 0.451316 0.000000 Sr\n0.548684 0.548684 0.000000 Sr\n0.333333 0.666667 0.000000 Sr\n0.666667 0.333333 0.000000 Sr\n0.818869 0.000000 0.500000 Sr\n0.000000 0.818869 0.500000 Sr\n0.181131 0.181131 0.500000 Sr\n0.183672 0.380518 0.000000 In\n0.619482 0.803155 0.000000 In\n0.380518 0.183672 0.000000 In\n0.196845 0.816328 0.000000 In\n0.803155 0.619482 0.000000 In\n0.816328 0.196845 0.000000 In\n0.279826 0.000000 0.500000 In\n0.000000 0.279826 0.500000 In\n0.720174 0.720174 0.500000 In\n0.350561 0.473326 0.500000 In\n0.526674 0.877235 0.500000 In\n0.473326 0.350561 0.500000 In\n0.122765 0.649439 0.500000 In\n0.877235 0.526674 0.500000 In\n0.649439 0.122765 0.500000 In\n0.000000 0.000000 0.000000 In\n0.172809 0.491476 0.500000 Au\n0.508524 0.681333 0.500000 Au\n0.491476 0.172809 0.500000 Au\n0.318667 0.827191 0.500000 Au\n0.681333 0.508524 0.500000 Au\n0.827191 0.318667 0.500000 Au\n0.177487 0.000000 0.000000 Au\n0.000000 0.177487 0.000000 Au\n0.822513 0.822513 0.000000 Au\n0.658207 0.000000 0.000000 Au\n0.000000 0.658207 0.000000 Au\n0.341793 0.341793 0.000000 Au\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"In",
"Au"
],
"chemical_system": "Au-In-Sr",
"density": 8.629016044674932,
"density_atomic": 0.03816565001476687,
"volume": 943.2565667313684,
"volume_molar": 15.778955049029538,
"formula_full": "Sr8 In16 Au12",
"formula_reduced": "Sr2In4Au3",
"formula_anonymous": "A2B3C4",
"energy": -116.27005402,
"energy_per_atom": -3.229723722777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.27005402,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.735000Z",
"spacegroup": 189
},
{
"id": "mp-757334",
"created_at": "2022-09-04T14:48:28.506719Z",
"structure_string": "Li6 V2 P4 O16\n1.0\n-0.001517 4.695511 0.001146\n-4.580935 2.349224 0.298346\n-1.175934 0.002740 13.553397\nLi V P O\n6 2 4 16\ndirect\n0.636329 0.665562 0.657931 Li\n0.699778 0.665281 0.158179 Li\n0.300348 0.338242 0.840215 Li\n0.363672 0.337065 0.340268 Li\n0.954237 0.002304 0.749166 Li\n0.045642 0.000840 0.249244 Li\n0.999294 0.001499 0.499279 V\n0.000211 0.001804 0.999125 V\n0.638914 0.687080 0.883429 P\n0.674837 0.686598 0.383924 P\n0.324016 0.316463 0.614419 P\n0.361309 0.316406 0.114536 P\n0.274162 0.921743 0.866767 O\n0.802722 0.922237 0.366767 O\n0.783350 0.775393 0.967120 O\n0.442698 0.774773 0.467945 O\n0.823409 0.681808 0.789038 O\n0.032287 0.626297 0.585331 O\n0.495408 0.680786 0.289670 O\n0.342463 0.626497 0.085173 O\n0.658682 0.376629 0.912862 O\n0.504741 0.323382 0.708131 O\n0.966506 0.376571 0.413311 O\n0.174366 0.323222 0.208415 O\n0.555327 0.228780 0.530164 O\n0.217410 0.229826 0.030106 O\n0.194758 0.081580 0.631713 O\n0.725484 0.079957 0.132098 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.9987365810955096,
"density_atomic": 0.09660543157059615,
"volume": 289.8387755717286,
"volume_molar": 6.233749657853568,
"formula_full": "Li6 V2 P4 O16",
"formula_reduced": "Li3V(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -206.23249377,
"energy_per_atom": -7.365446206071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.84049377,
"band_gap": 3.0447,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9862298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:39.985000Z",
"spacegroup": 15
}
]
}