HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=21",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=19",
"results": [
{
"id": "mp-1522041",
"created_at": "2022-09-04T14:46:33.337502Z",
"structure_string": "Eu1 Hf1 Fe1 Bi1 O6\n1.0\n0.000000 -4.039516 -4.039516\n4.039516 -0.000000 -4.039516\n4.039516 -4.039516 -0.000000\nEu Hf Fe Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Bi\n0.753616 0.246384 0.246384 O\n0.246384 0.753616 0.753616 O\n0.753616 0.246384 0.753616 O\n0.246384 0.753616 0.246384 O\n0.753616 0.753616 0.246384 O\n0.246384 0.246384 0.753616 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Eu",
"Hf",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Eu-Fe-Hf-O",
"density": 8.707278937935033,
"density_atomic": 0.07585461463998738,
"volume": 131.83113575173866,
"volume_molar": 7.939056560476388,
"formula_full": "Eu1 Hf1 Fe1 Bi1 O6",
"formula_reduced": "EuHfFeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -88.04462967999999,
"energy_per_atom": -8.804462968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.66662968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.8354553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.029000Z",
"spacegroup": 216
},
{
"id": "mp-1104295",
"created_at": "2022-09-04T14:46:33.768588Z",
"structure_string": "Nd1 Mo6 Se8\n1.0\n4.862917 -4.776910 0.000000\n4.862917 4.776910 0.000000\n0.170493 0.000000 6.814526\nNd Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Nd\n0.764548 0.576873 0.439996 Mo\n0.439996 0.764548 0.576873 Mo\n0.576873 0.439996 0.764548 Mo\n0.235452 0.423127 0.560004 Mo\n0.560004 0.235452 0.423127 Mo\n0.423127 0.560004 0.235452 Mo\n0.759902 0.759902 0.759902 Se\n0.240098 0.240098 0.240098 Se\n0.245208 0.625519 0.877035 Se\n0.877035 0.245208 0.625519 Se\n0.625519 0.877035 0.245208 Se\n0.754792 0.374481 0.122965 Se\n0.122965 0.754792 0.374481 Se\n0.374481 0.122965 0.754792 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"Se"
],
"chemical_system": "Mo-Nd-Se",
"density": 7.088845411188775,
"density_atomic": 0.047378542279390416,
"volume": 316.59901884581564,
"volume_molar": 12.710692373115965,
"formula_full": "Nd1 Mo6 Se8",
"formula_reduced": "Nd(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -112.31763777,
"energy_per_atom": -7.487842518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.54163777,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3731236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.466000Z",
"spacegroup": 148
},
{
"id": "mp-757808",
"created_at": "2022-09-04T14:46:32.746369Z",
"structure_string": "Sb2 P8 O24\n1.0\n4.280751 6.140253 0.000000\n-4.280751 6.140253 0.000000\n0.000000 4.825469 9.103810\nSb P O\n2 8 24\ndirect\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.312218 0.323472 0.689728 P\n0.255178 0.728246 0.472482 P\n0.271754 0.744822 0.027518 P\n0.323472 0.312218 0.189728 P\n0.676528 0.687782 0.810272 P\n0.728246 0.255178 0.972482 P\n0.744822 0.271754 0.527518 P\n0.687782 0.676528 0.310272 P\n0.799909 0.662288 0.155885 O\n0.797374 0.318088 0.069204 O\n0.463665 0.670496 0.344307 O\n0.318088 0.797374 0.569204 O\n0.222568 0.505355 0.570898 O\n0.303763 0.135685 0.668361 O\n0.090675 0.841842 0.409343 O\n0.337712 0.200091 0.344115 O\n0.505355 0.222568 0.070898 O\n0.864315 0.696237 0.831639 O\n0.329504 0.536335 0.155693 O\n0.158158 0.909325 0.090657 O\n0.841842 0.090675 0.909343 O\n0.670496 0.463665 0.844307 O\n0.135685 0.303763 0.168361 O\n0.494645 0.777432 0.929102 O\n0.662288 0.799909 0.655885 O\n0.909325 0.158158 0.590657 O\n0.696237 0.864315 0.331639 O\n0.777432 0.494645 0.429102 O\n0.681912 0.202626 0.430796 O\n0.536335 0.329504 0.655693 O\n0.202626 0.681912 0.930796 O\n0.200091 0.337712 0.844115 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Sb",
"P",
"O"
],
"chemical_system": "O-P-Sb",
"density": 3.0369977959518346,
"density_atomic": 0.07104270732367116,
"volume": 478.58536478763006,
"volume_molar": 8.476789507138399,
"formula_full": "Sb2 P8 O24",
"formula_reduced": "Sb(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -250.48019018,
"energy_per_atom": -7.367064417058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.99219018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.003000Z",
"spacegroup": 15
},
{
"id": "mp-38995",
"created_at": "2022-09-04T14:46:32.841882Z",
"structure_string": "Li6 Mn2 As4\n1.0\n4.109124 0.000000 0.000000\n0.000000 4.109124 0.000000\n0.000000 0.000000 11.687902\nLi Mn As\n6 2 4\ndirect\n0.500000 0.500000 0.748498 Li\n0.000000 0.000000 0.751502 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.248498 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.251502 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.107551 As\n0.000000 0.500000 0.607551 As\n0.500000 0.000000 0.892449 As\n0.500000 0.000000 0.392449 As\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Mn",
"As"
],
"chemical_system": "As-Li-Mn",
"density": 3.7965690644233043,
"density_atomic": 0.06080596573593668,
"volume": 197.34905703352607,
"volume_molar": 9.903865002576348,
"formula_full": "Li6 Mn2 As4",
"formula_reduced": "Li3MnAs2",
"formula_anonymous": "AB2C3",
"energy": -53.79171302,
"energy_per_atom": -4.482642751666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.79171302,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9179564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.365000Z",
"spacegroup": 137
},
{
"id": "mp-709921",
"created_at": "2022-09-04T14:46:33.066284Z",
"structure_string": "Cs4 Na8 Cu4 Si24 H8 O62\n1.0\n3.684878 12.636407 0.000000\n-3.684878 12.636407 0.000000\n0.000000 7.096678 16.938298\nCs Na Cu Si H O\n4 8 4 24 8 62\ndirect\n0.743820 0.214633 0.616620 Cs\n0.785367 0.256180 0.883380 Cs\n0.256180 0.785367 0.383380 Cs\n0.214633 0.743820 0.116620 Cs\n0.981381 0.524513 0.645427 Na\n0.475487 0.018619 0.854573 Na\n0.018619 0.475487 0.354573 Na\n0.524513 0.981381 0.145427 Na\n0.461329 0.977151 0.669363 Na\n0.022849 0.538671 0.830637 Na\n0.538671 0.022849 0.330637 Na\n0.977151 0.461329 0.169363 Na\n0.248816 0.271631 0.487436 Cu\n0.728369 0.751184 0.012564 Cu\n0.751184 0.728369 0.512564 Cu\n0.271631 0.248816 0.987436 Cu\n0.376614 0.377999 0.509694 Si\n0.622001 0.623386 0.990306 Si\n0.623386 0.622001 0.490306 Si\n0.377999 0.376614 0.009694 Si\n0.781278 0.939428 0.531204 Si\n0.060572 0.218722 0.968796 Si\n0.218722 0.060572 0.468796 Si\n0.939428 0.781278 0.031204 Si\n0.102975 0.165396 0.627747 Si\n0.834604 0.897025 0.872253 Si\n0.897025 0.834604 0.372253 Si\n0.165396 0.102975 0.127747 Si\n0.190047 0.689498 0.743898 Si\n0.310502 0.809953 0.756102 Si\n0.809953 0.310502 0.256102 Si\n0.689498 0.190047 0.243898 Si\n0.447147 0.321888 0.849118 Si\n0.678112 0.552853 0.650882 Si\n0.552853 0.678112 0.150882 Si\n0.321888 0.447147 0.349118 Si\n0.122020 0.656767 0.623884 Si\n0.343233 0.877980 0.876116 Si\n0.877980 0.343233 0.376116 Si\n0.656767 0.122020 0.123884 Si\n0.308354 0.311219 0.705716 H\n0.688781 0.691646 0.794284 H\n0.691646 0.688781 0.294284 H\n0.311219 0.308354 0.205716 H\n0.866346 0.479236 0.827723 H\n0.520764 0.133654 0.672277 H\n0.133654 0.520764 0.172277 H\n0.479236 0.866346 0.327723 H\n0.156861 0.730263 0.654445 O\n0.269737 0.843139 0.845555 O\n0.843139 0.269737 0.345555 O\n0.730263 0.156861 0.154445 O\n0.116042 0.098080 0.560826 O\n0.901920 0.883958 0.939174 O\n0.883958 0.901920 0.439174 O\n0.098080 0.116042 0.060826 O\n0.590929 0.170226 0.538037 O\n0.829774 0.409071 0.961963 O\n0.409071 0.829774 0.461963 O\n0.170226 0.590929 0.038037 O\n0.190139 0.809861 0.750000 O\n0.809861 0.190139 0.250000 O\n0.597933 0.573435 0.587064 O\n0.426565 0.402067 0.912936 O\n0.402067 0.426565 0.412936 O\n0.573435 0.597933 0.087064 O\n0.920943 0.859552 0.583667 O\n0.140448 0.079057 0.916333 O\n0.079057 0.140448 0.416333 O\n0.859552 0.920943 0.083667 O\n0.676257 0.115927 0.826678 O\n0.884073 0.323743 0.673322 O\n0.323743 0.884073 0.173322 O\n0.115927 0.676257 0.326678 O\n0.391540 0.460886 0.765096 O\n0.539114 0.608460 0.734904 O\n0.608460 0.539114 0.234904 O\n0.460886 0.391540 0.265096 O\n0.296426 0.532928 0.550220 O\n0.467072 0.703574 0.949780 O\n0.703574 0.467072 0.449780 O\n0.532928 0.296426 0.050220 O\n0.239048 0.983999 0.695420 O\n0.016001 0.760952 0.804580 O\n0.760952 0.016001 0.304580 O\n0.983999 0.239048 0.195420 O\n0.734078 0.849579 0.564785 O\n0.150421 0.265922 0.935215 O\n0.265922 0.150421 0.435215 O\n0.849579 0.734078 0.064785 O\n0.321104 0.315837 0.878353 O\n0.684163 0.678896 0.621647 O\n0.678896 0.684163 0.121647 O\n0.315837 0.321104 0.378353 O\n0.172729 0.233072 0.595826 O\n0.766928 0.827271 0.904174 O\n0.827271 0.766928 0.404174 O\n0.233072 0.172729 0.095826 O\n0.231755 0.396307 0.533749 O\n0.603693 0.768245 0.966251 O\n0.768245 0.603693 0.466251 O\n0.396307 0.231755 0.033749 O\n0.116959 0.541883 0.690779 O\n0.458117 0.883041 0.809221 O\n0.883041 0.458117 0.309221 O\n0.541883 0.116959 0.190779 O\n0.834215 0.572874 0.785812 O\n0.427126 0.165785 0.714188 O\n0.165785 0.427126 0.214188 O\n0.572874 0.834215 0.285812 O\n",
"nsites": 110,
"nelements": 6,
"elements": [
"Cs",
"Na",
"Cu",
"Si",
"H",
"O"
],
"chemical_system": "Cs-Cu-H-Na-O-Si",
"density": 2.783117784328491,
"density_atomic": 0.06973426071526859,
"volume": 1577.4168804791684,
"volume_molar": 8.635842264950588,
"formula_full": "Cs4 Na8 Cu4 Si24 H8 O62",
"formula_reduced": "Cs2Na4Cu2Si12H4O31",
"formula_anonymous": "A2B2C4D4E12F31",
"energy": -792.7861596500001,
"energy_per_atom": -7.207146905909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -750.19215965,
"band_gap": 1.1812000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.8440315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.031000Z",
"spacegroup": 15
},
{
"id": "mp-1234870",
"created_at": "2022-09-04T14:46:33.145602Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O10\n1.0\n0.000628 0.246661 5.929470\n0.000264 5.879494 0.233341\n-8.377996 3.062435 3.080204\nSr Ca Mn Ga O\n4 1 2 2 10\ndirect\n0.141583 0.646877 0.819652 Sr\n0.933298 0.392157 0.215710 Sr\n0.538061 0.033469 0.819657 Sr\n0.351156 0.891976 0.215688 Sr\n0.929748 0.429312 0.640536 Ca\n0.513894 0.467287 0.027803 Mn\n0.957848 0.004586 0.028014 Mn\n0.616563 0.722504 0.481048 Ga\n0.402346 0.296278 0.480841 Ga\n0.244236 0.244300 0.011202 O\n0.236570 0.736769 0.026468 O\n0.798417 0.298311 0.902879 O\n0.739059 0.739056 0.021563 O\n0.627759 0.719877 0.672810 O\n0.384286 0.294215 0.291218 O\n0.199705 0.106950 0.672595 O\n0.823721 0.914455 0.291351 O\n0.300068 0.630211 0.497660 O\n0.702157 0.371887 0.497592 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O-Sr",
"density": 4.5547991733784885,
"density_atomic": 0.06515565387757766,
"volume": 291.60938259785564,
"volume_molar": 9.242698678636742,
"formula_full": "Sr4 Ca1 Mn2 Ga2 O10",
"formula_reduced": "Sr4CaMn2(GaO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -131.42607988999998,
"energy_per_atom": -6.917162099473683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.22007989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9957639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.509000Z",
"spacegroup": 5
},
{
"id": "mp-22751",
"created_at": "2022-09-04T14:46:33.317834Z",
"structure_string": "Ba1 Pr1 Co2 O6\n1.0\n3.985651 0.000000 0.000000\n0.000000 3.985651 0.000000\n0.000000 0.000000 7.604870\nBa Pr Co O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.746509 Co\n0.500000 0.500000 0.253491 Co\n0.000000 0.500000 0.726462 O\n0.500000 0.000000 0.726462 O\n0.000000 0.500000 0.273538 O\n0.500000 0.000000 0.273538 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Pr",
"density": 6.764097731223698,
"density_atomic": 0.08277699771391349,
"volume": 120.80650755855041,
"volume_molar": 7.275137932415945,
"formula_full": "Ba1 Pr1 Co2 O6",
"formula_reduced": "BaPr(CoO3)2",
"formula_anonymous": "ABC2D6",
"energy": -72.52781746,
"energy_per_atom": -7.252781745999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.12981746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2730239,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.055000Z",
"spacegroup": 123
},
{
"id": "mp-989524",
"created_at": "2022-09-04T14:46:33.466443Z",
"structure_string": "La2 W2 N6\n1.0\n4.936806 -2.856256 0.000000\n4.936806 2.856256 0.000000\n3.284281 0.000000 4.663020\nLa W N\n2 2 6\ndirect\n0.535070 0.535070 0.535070 La\n0.035070 0.035070 0.035070 La\n0.784390 0.784390 0.784390 W\n0.284390 0.284390 0.284390 W\n0.999390 0.107330 0.555530 N\n0.607330 0.499390 0.055530 N\n0.055530 0.607330 0.499390 N\n0.499390 0.055530 0.607330 N\n0.555530 0.999390 0.107330 N\n0.107330 0.555530 0.999390 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"W",
"N"
],
"chemical_system": "La-N-W",
"density": 9.211968985744258,
"density_atomic": 0.07604305133304877,
"volume": 131.5044547095119,
"volume_molar": 7.919383368277255,
"formula_full": "La2 W2 N6",
"formula_reduced": "LaWN3",
"formula_anonymous": "ABC3",
"energy": -98.0309992,
"energy_per_atom": -9.80309992,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.8649992,
"band_gap": 1.2096,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.641000Z",
"spacegroup": 161
},
{
"id": "mp-1035772",
"created_at": "2022-09-04T14:46:33.487809Z",
"structure_string": "Mg14 Zn1 Cr1 O16\n1.0\n8.553007 0.000000 0.000000\n0.000000 8.553007 0.000000\n0.000000 0.000000 4.271249\nMg Zn Cr O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.250057 0.500000 Mg\n0.000000 0.749943 0.500000 Mg\n0.500000 0.248441 0.500000 Mg\n0.500000 0.751559 0.500000 Mg\n0.250057 0.000000 0.500000 Mg\n0.248441 0.500000 0.500000 Mg\n0.749943 0.000000 0.500000 Mg\n0.751559 0.500000 0.500000 Mg\n0.249432 0.249432 0.000000 Mg\n0.249432 0.750568 0.000000 Mg\n0.750568 0.249432 0.000000 Mg\n0.750568 0.750568 0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Cr\n0.252987 0.000000 0.000000 O\n0.243809 0.500000 0.000000 O\n0.747013 0.000000 0.000000 O\n0.756191 0.500000 0.000000 O\n0.250048 0.250048 0.500000 O\n0.250048 0.749952 0.500000 O\n0.749952 0.250048 0.500000 O\n0.749952 0.749952 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.252987 0.000000 O\n0.000000 0.747013 0.000000 O\n0.500000 0.243809 0.000000 O\n0.500000 0.756191 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O-Zn",
"density": 3.7927241324669847,
"density_atomic": 0.10241355300468669,
"volume": 312.458644985548,
"volume_molar": 5.880218568068245,
"formula_full": "Mg14 Zn1 Cr1 O16",
"formula_reduced": "Mg14ZnCrO16",
"formula_anonymous": "ABC14D16",
"energy": -204.20598819000003,
"energy_per_atom": -6.381437130937501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.21498819,
"band_gap": 2.9945000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.853000Z",
"spacegroup": 123
},
{
"id": "mp-1101221",
"created_at": "2022-09-04T14:46:33.490928Z",
"structure_string": "V4 O5 F7\n1.0\n5.252269 0.000000 0.000000\n-0.061031 5.400626 0.000000\n-0.004899 -0.289237 7.432310\nV O F\n4 5 7\ndirect\n0.508593 0.497755 0.468818 V\n0.488470 0.502462 0.970286 V\n0.008335 0.995868 0.530532 V\n0.007831 0.029419 0.034015 V\n0.072491 0.991514 0.749285 O\n0.205107 0.280685 0.040404 O\n0.427301 0.496796 0.749622 O\n0.572192 0.500618 0.248601 O\n0.925502 0.002790 0.249490 O\n0.189756 0.689303 0.456411 F\n0.289159 0.798640 0.042437 F\n0.306233 0.189719 0.456351 F\n0.687058 0.806188 0.541391 F\n0.710551 0.201184 0.957489 F\n0.797175 0.713865 0.962665 F\n0.804246 0.303195 0.542203 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.2825528395854358,
"density_atomic": 0.07589359113579763,
"volume": 210.82149046512953,
"volume_molar": 7.93497931758755,
"formula_full": "V4 O5 F7",
"formula_reduced": "V4O5F7",
"formula_anonymous": "A4B5C7",
"energy": -118.32229883,
"energy_per_atom": -7.395143676875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.85329883,
"band_gap": 1.5429,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0008451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.368000Z",
"spacegroup": 1
},
{
"id": "mp-626794",
"created_at": "2022-09-04T14:46:33.627204Z",
"structure_string": "Ni4 H8 O8\n1.0\n-3.156968 0.000083 -0.002629\n0.000290 -10.948032 0.004996\n-1.572047 0.908335 7.283287\nNi H O\n4 8 8\ndirect\n0.500226 0.749650 0.000070 Ni\n0.000364 0.500412 0.000049 Ni\n0.499815 0.249851 0.000036 Ni\n0.999656 0.000196 0.999901 Ni\n0.635351 0.894251 0.727913 H\n0.135527 0.644016 0.727730 H\n0.635293 0.394290 0.727998 H\n0.135348 0.144134 0.727665 H\n0.864728 0.855692 0.271990 H\n0.364643 0.605892 0.272420 H\n0.864674 0.355648 0.272086 H\n0.364558 0.105847 0.272145 H\n0.568932 0.904924 0.860762 O\n0.069462 0.654966 0.860554 O\n0.569229 0.405129 0.860834 O\n0.068533 0.155085 0.860476 O\n0.931283 0.844924 0.139152 O\n0.431208 0.594985 0.139625 O\n0.930450 0.345079 0.139250 O\n0.430719 0.095028 0.139346 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ni",
"H",
"O"
],
"chemical_system": "H-Ni-O",
"density": 2.4456271640252174,
"density_atomic": 0.07943164734578216,
"volume": 251.78881048426354,
"volume_molar": 7.581538292645994,
"formula_full": "Ni4 H8 O8",
"formula_reduced": "Ni(HO)2",
"formula_anonymous": "AB2C2",
"energy": -114.4122786,
"energy_per_atom": -5.72061393,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.75227859999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.040000Z",
"spacegroup": 166
},
{
"id": "mp-781684",
"created_at": "2022-09-04T14:46:31.502735Z",
"structure_string": "Li2 Ni2 H24 S4 O28\n1.0\n11.523735 0.000000 0.000000\n0.000000 5.898454 0.000000\n0.000000 2.078304 8.455598\nLi Ni H S O\n2 2 24 4 28\ndirect\n0.124162 0.653289 0.385153 Li\n0.624162 0.346711 0.614847 Li\n0.001076 0.997505 0.750357 Ni\n0.501076 0.002495 0.249643 Ni\n0.807938 0.016219 0.877941 H\n0.854901 0.669743 0.783143 H\n0.058165 0.316083 0.865742 H\n0.400314 0.065669 0.980921 H\n0.626918 0.089397 0.992463 H\n0.091850 0.672166 0.963955 H\n0.591850 0.327834 0.036045 H\n0.126918 0.910603 0.007537 H\n0.900314 0.934331 0.019079 H\n0.558165 0.683917 0.134258 H\n0.354901 0.330257 0.216857 H\n0.307938 0.983781 0.122059 H\n0.694268 0.019321 0.386202 H\n0.646597 0.674988 0.284315 H\n0.447883 0.318964 0.363278 H\n0.097433 0.078303 0.480383 H\n0.871424 0.090198 0.496415 H\n0.415936 0.674379 0.463633 H\n0.915936 0.325621 0.536367 H\n0.371424 0.909802 0.503585 H\n0.597433 0.921697 0.519617 H\n0.947883 0.681036 0.636722 H\n0.146597 0.325012 0.715685 H\n0.194268 0.980679 0.613798 H\n0.634407 0.726406 0.824368 S\n0.134407 0.273594 0.175632 S\n0.865709 0.726868 0.341410 S\n0.365709 0.273132 0.658590 S\n0.420679 0.247049 0.813654 O\n0.940233 0.708721 0.746536 O\n0.888995 0.041174 0.911215 O\n0.738672 0.576059 0.823657 O\n0.669489 0.970874 0.829984 O\n0.116018 0.836724 0.917540 O\n0.563087 0.621263 0.965677 O\n0.063087 0.378737 0.034323 O\n0.616018 0.163276 0.082460 O\n0.169489 0.029126 0.170016 O\n0.238672 0.423941 0.176343 O\n0.388995 0.958826 0.088785 O\n0.440233 0.291279 0.253464 O\n0.920679 0.752951 0.186346 O\n0.067873 0.266823 0.322443 O\n0.563865 0.712157 0.244476 O\n0.612069 0.045429 0.418407 O\n0.763722 0.566992 0.365275 O\n0.828435 0.956972 0.367499 O\n0.385082 0.831945 0.414322 O\n0.956980 0.623259 0.464834 O\n0.456980 0.376741 0.535166 O\n0.885082 0.168055 0.585678 O\n0.328435 0.043028 0.632501 O\n0.263722 0.433008 0.634725 O\n0.112069 0.954571 0.581593 O\n0.063865 0.287843 0.755524 O\n0.567873 0.733177 0.677557 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Li",
"Ni",
"H",
"S",
"O"
],
"chemical_system": "H-Li-Ni-O-S",
"density": 2.1140141264904844,
"density_atomic": 0.10439398197065486,
"volume": 574.7457743001507,
"volume_molar": 5.768666590084497,
"formula_full": "Li2 Ni2 H24 S4 O28",
"formula_reduced": "LiNiH12(SO7)2",
"formula_anonymous": "ABC2D12E14",
"energy": -338.85922806,
"energy_per_atom": -5.647653801000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.54122806,
"band_gap": 0.4740999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.107205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.890000Z",
"spacegroup": 4
}
]
}