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=10206",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=10204",
"results": [
{
"id": "mp-540640",
"created_at": "2022-09-04T14:40:25.492590Z",
"structure_string": "Sr2 Ti6 O13\n1.0\n1.961348 7.368331 0.000000\n-1.961348 7.368331 0.000000\n0.000000 1.383340 9.153341\nSr Ti O\n2 6 13\ndirect\n0.548900 0.548900 0.221034 Sr\n0.451100 0.451100 0.778966 Sr\n0.877075 0.877075 0.095234 Ti\n0.122925 0.122925 0.904766 Ti\n0.835648 0.835648 0.441165 Ti\n0.164352 0.164352 0.558835 Ti\n0.756590 0.756590 0.769589 Ti\n0.243410 0.243410 0.230411 Ti\n0.000000 0.000000 0.000000 O\n0.756063 0.756063 0.247757 O\n0.243937 0.243937 0.752243 O\n0.935018 0.935018 0.297939 O\n0.064982 0.064982 0.702061 O\n0.697924 0.697924 0.569678 O\n0.302076 0.302076 0.430322 O\n0.875521 0.875521 0.617094 O\n0.124479 0.124479 0.382906 O\n0.627713 0.627713 0.886159 O\n0.372287 0.372287 0.113841 O\n0.832624 0.832624 0.911152 O\n0.167376 0.167376 0.088848 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Sr",
"Ti",
"O"
],
"chemical_system": "O-Sr-Ti",
"density": 4.207962261212583,
"density_atomic": 0.07937539019183305,
"volume": 264.5656285814478,
"volume_molar": 7.58691169321599,
"formula_full": "Sr2 Ti6 O13",
"formula_reduced": "Sr2Ti6O13",
"formula_anonymous": "A2B6C13",
"energy": -188.26278544,
"energy_per_atom": -8.964894544761904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.33178544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1042907,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.339000Z",
"spacegroup": 12
},
{
"id": "mp-771209",
"created_at": "2022-09-04T14:40:25.492467Z",
"structure_string": "Li7 Cr3 W2 O16\n1.0\n2.943282 5.126974 0.000000\n-2.943282 5.126974 0.000000\n0.000000 0.050212 9.687605\nLi Cr W O\n7 3 2 16\ndirect\n0.338208 0.830178 0.789724 Li\n0.667859 0.667859 0.097927 Li\n0.999957 0.999957 0.004336 Li\n0.994506 0.994506 0.512378 Li\n0.830178 0.338208 0.789724 Li\n0.165216 0.165216 0.291191 Li\n0.335547 0.335547 0.597209 Li\n0.820443 0.820443 0.763533 Cr\n0.157106 0.653086 0.280313 Cr\n0.653086 0.157106 0.280313 Cr\n0.647467 0.647467 0.511980 W\n0.334715 0.334715 0.004373 W\n0.336246 0.825725 0.410330 O\n0.518442 0.518442 0.644545 O\n0.700253 0.700253 0.886900 O\n0.980013 0.980013 0.706360 O\n0.992079 0.992079 0.201129 O\n0.825725 0.336246 0.410330 O\n0.537121 0.961128 0.644623 O\n0.961128 0.537121 0.644623 O\n0.174191 0.174191 0.925017 O\n0.826466 0.826466 0.398532 O\n0.041708 0.497855 0.159472 O\n0.497855 0.041708 0.159472 O\n0.352744 0.352744 0.390386 O\n0.175478 0.655013 0.914051 O\n0.480313 0.480313 0.159311 O\n0.655013 0.175478 0.914051 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cr",
"W",
"O"
],
"chemical_system": "Cr-Li-O-W",
"density": 4.704016966086032,
"density_atomic": 0.0957676043323449,
"volume": 292.37444327030306,
"volume_molar": 6.288285900001428,
"formula_full": "Li7 Cr3 W2 O16",
"formula_reduced": "Li7Cr3(WO8)2",
"formula_anonymous": "A2B3C7D16",
"energy": -209.32164359,
"energy_per_atom": -7.4757729853571435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.45664359,
"band_gap": 1.1508,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0009753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.458000Z",
"spacegroup": 8
},
{
"id": "mp-764044",
"created_at": "2022-09-04T14:40:25.488875Z",
"structure_string": "Mn6 O2 F10\n1.0\n4.855420 0.000000 0.000000\n0.000000 5.902001 0.000000\n0.000000 0.303491 8.108282\nMn O F\n6 2 10\ndirect\n0.474911 0.407983 0.330669 Mn\n0.516321 0.747095 0.986726 Mn\n0.516884 0.067921 0.671946 Mn\n0.016884 0.932079 0.328054 Mn\n0.974911 0.592017 0.669331 Mn\n0.016321 0.252905 0.013274 Mn\n0.192298 0.223775 0.221025 O\n0.692298 0.776225 0.778975 O\n0.205433 0.551247 0.900424 F\n0.188249 0.876618 0.565165 F\n0.317493 0.716805 0.214275 F\n0.296874 0.049738 0.903997 F\n0.291538 0.379839 0.571236 F\n0.688249 0.123382 0.434835 F\n0.705433 0.448753 0.099576 F\n0.817493 0.283195 0.785725 F\n0.796874 0.950262 0.096003 F\n0.791538 0.620161 0.428764 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.9420957574617157,
"density_atomic": 0.07746715001444453,
"volume": 232.3565536700875,
"volume_molar": 7.773799292832008,
"formula_full": "Mn6 O2 F10",
"formula_reduced": "Mn3OF5",
"formula_anonymous": "AB3C5",
"energy": -132.82923167,
"energy_per_atom": -7.379401759444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.82723167,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0081585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.868000Z",
"spacegroup": 4
},
{
"id": "mp-640956",
"created_at": "2022-09-04T14:40:25.486873Z",
"structure_string": "Eu1 Sb12 Os4\n1.0\n-4.829500 4.829500 4.829500\n4.829500 -4.829500 4.829500\n4.829500 4.829500 -4.829500\nEu Sb Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Eu\n0.339636 0.156860 0.496496 Sb\n0.339636 0.843140 0.182777 Sb\n0.660364 0.156860 0.817223 Sb\n0.817223 0.660364 0.156860 Sb\n0.156860 0.496496 0.339636 Sb\n0.503504 0.660364 0.843140 Sb\n0.843140 0.182777 0.339636 Sb\n0.660364 0.843140 0.503504 Sb\n0.182777 0.339636 0.843140 Sb\n0.156860 0.817223 0.660364 Sb\n0.496496 0.339636 0.156860 Sb\n0.843140 0.503504 0.660364 Sb\n0.500000 0.500000 0.500000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Eu",
"Sb",
"Os"
],
"chemical_system": "Eu-Os-Sb",
"density": 8.749113313410318,
"density_atomic": 0.03772961893007904,
"volume": 450.5743890895001,
"volume_molar": 15.961308199693985,
"formula_full": "Eu1 Sb12 Os4",
"formula_reduced": "Eu(Sb3Os)4",
"formula_anonymous": "AB4C12",
"energy": -106.6588705,
"energy_per_atom": -6.274051205882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.6588705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5767652,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.453000Z",
"spacegroup": 204
},
{
"id": "mp-9029",
"created_at": "2022-09-04T14:40:25.480903Z",
"structure_string": "Ca6 V2 N6\n1.0\n4.266144 -5.206064 0.000000\n4.266144 5.206064 0.000000\n0.000000 0.000000 5.086566\nCa V N\n6 2 6\ndirect\n0.597883 0.827979 0.250000 Ca\n0.402117 0.172021 0.750000 Ca\n0.891408 0.108592 0.750000 Ca\n0.108592 0.891408 0.250000 Ca\n0.827979 0.597883 0.750000 Ca\n0.172021 0.402117 0.250000 Ca\n0.302465 0.697535 0.750000 V\n0.697535 0.302465 0.250000 V\n0.816710 0.569198 0.250000 N\n0.183290 0.430802 0.750000 N\n0.872946 0.127054 0.250000 N\n0.127054 0.872946 0.750000 N\n0.430802 0.183290 0.250000 N\n0.569198 0.816710 0.750000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"V",
"N"
],
"chemical_system": "Ca-N-V",
"density": 3.133701586470314,
"density_atomic": 0.061962415931927355,
"volume": 225.9434173028464,
"volume_molar": 9.719021877094006,
"formula_full": "Ca6 V2 N6",
"formula_reduced": "Ca3VN3",
"formula_anonymous": "AB3C3",
"energy": -97.23777656,
"energy_per_atom": -6.9455554685714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.07177656,
"band_gap": 0.7644999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002371,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.615000Z",
"spacegroup": 63
},
{
"id": "mp-601322",
"created_at": "2022-09-04T14:40:25.479619Z",
"structure_string": "Ba12 Ge10 N4\n1.0\n4.238164 0.000000 0.000000\n0.000000 9.735498 0.000000\n0.000000 0.000000 19.069913\nBa Ge N\n12 10 4\ndirect\n0.500000 0.755468 0.500000 Ba\n0.000000 0.244532 0.000000 Ba\n0.500000 0.111521 0.683252 Ba\n0.500000 0.535604 0.140211 Ba\n0.000000 0.464396 0.640211 Ba\n0.000000 0.464396 0.359789 Ba\n0.500000 0.535604 0.859789 Ba\n0.500000 0.846314 0.000000 Ba\n0.500000 0.111521 0.316748 Ba\n0.000000 0.888479 0.816748 Ba\n0.000000 0.888479 0.183252 Ba\n0.000000 0.153686 0.500000 Ba\n0.500000 0.739381 0.307030 Ge\n0.000000 0.846281 0.367617 Ge\n0.000000 0.260619 0.192970 Ge\n0.500000 0.153719 0.132383 Ge\n0.000000 0.846281 0.632383 Ge\n0.500000 0.739381 0.692970 Ge\n0.000000 0.260619 0.807030 Ge\n0.000000 0.589755 0.000000 Ge\n0.500000 0.153719 0.867617 Ge\n0.500000 0.410245 0.500000 Ge\n0.500000 0.292693 0.419588 N\n0.500000 0.292693 0.580412 N\n0.000000 0.707307 0.919588 N\n0.000000 0.707307 0.080412 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"N"
],
"chemical_system": "Ba-Ge-N",
"density": 5.129008519366271,
"density_atomic": 0.03304370270793669,
"volume": 786.8367606925334,
"volume_molar": 18.224775877049506,
"formula_full": "Ba12 Ge10 N4",
"formula_reduced": "Ba6Ge5N2",
"formula_anonymous": "A2B5C6",
"energy": -119.38107292,
"energy_per_atom": -4.591579727692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.93707292,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002585,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.615000Z",
"spacegroup": 59
},
{
"id": "mp-15888",
"created_at": "2022-09-04T14:40:25.479414Z",
"structure_string": "Ba2 Y1 Ir1 O6\n1.0\n0.000000 4.225805 4.225805\n4.225805 0.000000 4.225805\n4.225805 4.225805 0.000000\nBa Y Ir O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Ir\n0.735533 0.735533 0.264467 O\n0.264467 0.264467 0.735533 O\n0.735533 0.264467 0.264467 O\n0.735533 0.264467 0.735533 O\n0.264467 0.735533 0.735533 O\n0.264467 0.735533 0.264467 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-O-Y",
"density": 7.171124725275718,
"density_atomic": 0.06625850710818633,
"volume": 150.9240161972271,
"volume_molar": 9.088856696042216,
"formula_full": "Ba2 Y1 Ir1 O6",
"formula_reduced": "Ba2YIrO6",
"formula_anonymous": "ABC2D6",
"energy": -76.48825137,
"energy_per_atom": -7.648825137,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.36625137,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.364000Z",
"spacegroup": 225
},
{
"id": "mp-8781",
"created_at": "2022-09-04T14:40:25.476540Z",
"structure_string": "Sn2 S2\n1.0\n2.925647 -2.961543 0.000000\n2.925647 2.961543 0.000000\n0.000000 0.000000 11.236193\nSn S\n2 2\ndirect\n0.242643 0.257357 0.874415 Sn\n0.742643 0.757357 0.125585 Sn\n0.781357 0.718643 0.896652 S\n0.281357 0.218643 0.103348 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sn",
"S"
],
"chemical_system": "S-Sn",
"density": 2.5716939152366627,
"density_atomic": 0.02054332980207953,
"volume": 194.7104017964553,
"volume_molar": 29.314336176360268,
"formula_full": "Sn2 S2",
"formula_reduced": "SnS",
"formula_anonymous": "AB",
"energy": -18.86519369,
"energy_per_atom": -4.7162984225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.85919369,
"band_gap": 1.8195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018925,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.660000Z",
"spacegroup": 39
},
{
"id": "mp-555514",
"created_at": "2022-09-04T14:40:25.472982Z",
"structure_string": "Os4 O4 F20\n1.0\n5.165511 0.000000 0.000000\n0.000000 8.882469 0.000000\n0.000000 0.000000 9.685951\nOs O F\n4 4 20\ndirect\n0.918380 0.166575 0.372470 Os\n0.418380 0.666575 0.127530 Os\n0.581620 0.166575 0.872470 Os\n0.081620 0.666575 0.627530 Os\n0.050503 0.028794 0.274165 O\n0.949497 0.528794 0.725835 O\n0.550503 0.528794 0.225835 O\n0.449497 0.028794 0.774165 O\n0.801992 0.678426 0.503689 F\n0.939343 0.825448 0.731461 F\n0.752654 0.035533 0.994760 F\n0.439343 0.325448 0.768539 F\n0.698008 0.678426 0.003689 F\n0.272235 0.822673 0.017965 F\n0.301992 0.178426 0.996311 F\n0.727765 0.322673 0.982035 F\n0.227765 0.822673 0.517965 F\n0.772235 0.322673 0.482035 F\n0.110907 0.681549 0.231069 F\n0.247346 0.535533 0.005240 F\n0.252654 0.535533 0.505240 F\n0.198008 0.178426 0.496311 F\n0.389093 0.681549 0.731069 F\n0.060657 0.325448 0.268539 F\n0.610907 0.181549 0.268931 F\n0.560657 0.825448 0.231461 F\n0.747346 0.035533 0.494760 F\n0.889093 0.181549 0.768931 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Os",
"O",
"F"
],
"chemical_system": "F-O-Os",
"density": 4.5020019179504684,
"density_atomic": 0.06300409424653869,
"volume": 444.4155627479441,
"volume_molar": 9.558332410009756,
"formula_full": "Os4 O4 F20",
"formula_reduced": "OsOF5",
"formula_anonymous": "ABC5",
"energy": -158.95460834,
"energy_per_atom": -5.676950297857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.96660834,
"band_gap": 0.8055000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0057617,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.804000Z",
"spacegroup": 33
},
{
"id": "mp-709074",
"created_at": "2022-09-04T14:40:25.470317Z",
"structure_string": "Fe4 H64 C16 N8 Cl16\n1.0\n11.424941 0.000000 0.000000\n0.000000 7.989156 0.000000\n0.000000 6.558303 14.604513\nFe H C N Cl\n4 64 16 8 16\ndirect\n0.796153 0.255138 0.953812 Fe\n0.703847 0.255138 0.453812 Fe\n0.203847 0.744862 0.046188 Fe\n0.296153 0.744862 0.546188 Fe\n0.726730 0.818217 0.068702 H\n0.773270 0.818217 0.568702 H\n0.273270 0.181783 0.931298 H\n0.226730 0.181783 0.431298 H\n0.726055 0.671381 0.016340 H\n0.773945 0.671381 0.516340 H\n0.273945 0.328619 0.983660 H\n0.226055 0.328619 0.483660 H\n0.042270 0.964512 0.879570 H\n0.457730 0.964512 0.379570 H\n0.957730 0.035488 0.120430 H\n0.542270 0.035488 0.620430 H\n0.902604 0.002138 0.846958 H\n0.597396 0.002138 0.346958 H\n0.097396 0.997862 0.153042 H\n0.402604 0.997862 0.653042 H\n0.689048 0.413885 0.158892 H\n0.810952 0.413885 0.658892 H\n0.310952 0.586115 0.841108 H\n0.189048 0.586115 0.341108 H\n0.817814 0.535892 0.165492 H\n0.682186 0.535892 0.665492 H\n0.182186 0.464108 0.834508 H\n0.317814 0.464108 0.334508 H\n0.683793 0.567249 0.215177 H\n0.816207 0.567249 0.715177 H\n0.316207 0.432751 0.784823 H\n0.183793 0.432751 0.284823 H\n0.524007 0.755238 0.109317 H\n0.975993 0.755238 0.609317 H\n0.475993 0.244762 0.890683 H\n0.024007 0.244762 0.390683 H\n0.547888 0.835901 0.988357 H\n0.952112 0.835901 0.488357 H\n0.452112 0.164099 0.011643 H\n0.047888 0.164099 0.511643 H\n0.524081 0.596190 0.056783 H\n0.975919 0.596190 0.556783 H\n0.475919 0.403810 0.943217 H\n0.024081 0.403810 0.443217 H\n0.956595 0.159055 0.689096 H\n0.543405 0.159055 0.189096 H\n0.043405 0.840945 0.310904 H\n0.456595 0.840945 0.810904 H\n0.021384 0.260546 0.760185 H\n0.478616 0.260546 0.260185 H\n0.978616 0.739454 0.239815 H\n0.521384 0.739454 0.739815 H\n0.107991 0.118679 0.721850 H\n0.392009 0.118679 0.221850 H\n0.892009 0.881321 0.278150 H\n0.607991 0.881321 0.778150 H\n0.070081 0.786613 0.787392 H\n0.429919 0.786613 0.287392 H\n0.929919 0.213387 0.212608 H\n0.570081 0.213387 0.712608 H\n0.967087 0.690004 0.880413 H\n0.532913 0.690004 0.380413 H\n0.032913 0.309996 0.119587 H\n0.467087 0.309996 0.619587 H\n0.915279 0.812937 0.765530 H\n0.584721 0.812937 0.265530 H\n0.084721 0.187063 0.234470 H\n0.415279 0.187063 0.734470 H\n0.722467 0.542237 0.158740 C\n0.777533 0.542237 0.658740 C\n0.277533 0.457763 0.841260 C\n0.222467 0.457763 0.341260 C\n0.562654 0.722618 0.055183 C\n0.937346 0.722618 0.555183 C\n0.437346 0.277382 0.944817 C\n0.062654 0.277382 0.444817 C\n0.020711 0.141311 0.743113 C\n0.479289 0.141311 0.243113 C\n0.979289 0.858689 0.256887 C\n0.520711 0.858689 0.756887 C\n0.984924 0.803426 0.814332 C\n0.515076 0.803426 0.314332 C\n0.015076 0.196574 0.185668 C\n0.484924 0.196574 0.685668 C\n0.691141 0.696789 0.070487 N\n0.808859 0.696789 0.570487 N\n0.308859 0.303211 0.929513 N\n0.191141 0.303211 0.429513 N\n0.985515 0.978259 0.826481 N\n0.514485 0.978259 0.326481 N\n0.014485 0.021741 0.173519 N\n0.485515 0.021741 0.673519 N\n0.995474 0.269616 0.941900 Cl\n0.504526 0.269616 0.441900 Cl\n0.004526 0.730384 0.058100 Cl\n0.495474 0.730384 0.558100 Cl\n0.736841 0.070567 0.101988 Cl\n0.763159 0.070567 0.601988 Cl\n0.263159 0.929433 0.898012 Cl\n0.236841 0.929433 0.398012 Cl\n0.728984 0.100437 0.868906 Cl\n0.771016 0.100437 0.368906 Cl\n0.271016 0.899563 0.131094 Cl\n0.228984 0.899563 0.631094 Cl\n0.717261 0.541010 0.912329 Cl\n0.782739 0.541010 0.412329 Cl\n0.282739 0.458990 0.087671 Cl\n0.217261 0.458990 0.587671 Cl\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Fe-H-N",
"density": 1.444194950986984,
"density_atomic": 0.081018054164502,
"volume": 1333.036211666018,
"volume_molar": 7.433084911879551,
"formula_full": "Fe4 H64 C16 N8 Cl16",
"formula_reduced": "FeH16C4(NCl2)2",
"formula_anonymous": "AB2C4D4E16",
"energy": -543.20702041,
"energy_per_atom": -5.029694633425926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.49502041,
"band_gap": 0.0082,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.778000Z",
"spacegroup": 14
},
{
"id": "mp-1096023",
"created_at": "2022-09-04T14:40:25.470139Z",
"structure_string": "V1 Zn1 Co2\n1.0\n-4.369274 4.743768 6.772473\n4.369274 -4.743768 6.772473\n4.369274 4.743768 -6.772473\nV Zn Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Zn\n0.000000 0.214253 0.214253 Co\n0.000000 0.785747 0.785747 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
"V",
"Zn",
"Co"
],
"chemical_system": "Co-V-Zn",
"density": 0.6926714892977127,
"density_atomic": 0.007123935785213771,
"volume": 561.4873744794669,
"volume_molar": 84.53390010195454,
"formula_full": "V1 Zn1 Co2",
"formula_reduced": "VZnCo2",
"formula_anonymous": "ABC2",
"energy": -14.69874223,
"energy_per_atom": -3.6746855575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.69874223,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0283838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.899000Z",
"spacegroup": 71
},
{
"id": "mp-1219461",
"created_at": "2022-09-04T14:40:25.469117Z",
"structure_string": "Sb2 W10 O30\n1.0\n3.858264 -10.430821 0.000000\n3.858264 10.430821 0.000000\n0.000000 0.000000 7.538349\nSb W O\n2 10 30\ndirect\n0.250000 0.750000 0.425737 Sb\n0.750000 0.250000 0.574263 Sb\n0.410305 0.589695 0.250457 W\n0.909802 0.090198 0.254268 W\n0.589695 0.410305 0.749543 W\n0.090198 0.909802 0.745732 W\n0.590198 0.409802 0.254268 W\n0.089695 0.910305 0.250457 W\n0.409802 0.590198 0.745732 W\n0.910305 0.089695 0.749543 W\n0.750000 0.250000 0.018188 W\n0.250000 0.750000 0.981812 W\n0.425330 0.574670 0.000224 O\n0.925330 0.074670 0.999776 O\n0.574670 0.425330 0.999776 O\n0.074670 0.925330 0.000224 O\n0.379114 0.620886 0.499047 O\n0.879114 0.120886 0.500953 O\n0.620886 0.379114 0.500953 O\n0.120886 0.879114 0.499047 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.310583 0.689417 0.202046 O\n0.816056 0.183944 0.181795 O\n0.689417 0.310583 0.797954 O\n0.183944 0.816056 0.818205 O\n0.683944 0.316056 0.181795 O\n0.189417 0.810583 0.202046 O\n0.316056 0.683944 0.818205 O\n0.810583 0.189417 0.797954 O\n0.657386 0.842395 0.253790 O\n0.157605 0.342614 0.253790 O\n0.842395 0.657386 0.746210 O\n0.342614 0.157605 0.746210 O\n0.842614 0.657605 0.253790 O\n0.342395 0.157386 0.253790 O\n0.657605 0.842614 0.746210 O\n0.157386 0.342395 0.746210 O\n0.499948 0.500052 0.304340 O\n0.000052 0.999948 0.304340 O\n0.500052 0.499948 0.695660 O\n0.999948 0.000052 0.695660 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Sb",
"W",
"O"
],
"chemical_system": "O-Sb-W",
"density": 7.0112417369710345,
"density_atomic": 0.06922016359699724,
"volume": 606.7596176820066,
"volume_molar": 8.699980536106736,
"formula_full": "Sb2 W10 O30",
"formula_reduced": "Sb(WO3)5",
"formula_anonymous": "AB5C15",
"energy": -372.7888786,
"energy_per_atom": -8.875925680952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.7988786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7129992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.850000Z",
"spacegroup": 67
}
]
}