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=is_magnetic&page=113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=111",
"results": [
{
"id": "mp-1191222",
"created_at": "2022-09-04T14:42:47.966988Z",
"structure_string": "Dy4 Ga16 Co3\n1.0\n6.024490 0.000000 0.000000\n0.000000 6.024490 0.000000\n0.000000 0.000000 11.096100\nDy Ga Co\n4 16 3\ndirect\n0.500000 0.000000 0.804993 Dy\n0.000000 0.500000 0.804993 Dy\n0.500000 0.000000 0.195007 Dy\n0.000000 0.500000 0.195007 Dy\n0.250418 0.250418 0.615239 Ga\n0.749582 0.749582 0.615239 Ga\n0.749582 0.250418 0.615239 Ga\n0.250418 0.749582 0.615239 Ga\n0.749582 0.749582 0.384761 Ga\n0.250418 0.250418 0.384761 Ga\n0.250418 0.749582 0.384761 Ga\n0.749582 0.250418 0.384761 Ga\n0.280432 0.280432 0.000000 Ga\n0.719568 0.719568 0.000000 Ga\n0.719568 0.280432 0.000000 Ga\n0.280432 0.719568 0.000000 Ga\n0.500000 0.500000 0.801914 Ga\n0.500000 0.500000 0.198086 Ga\n0.000000 0.000000 0.780840 Ga\n0.000000 0.000000 0.219160 Ga\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"Co"
],
"chemical_system": "Co-Dy-Ga",
"density": 8.008839338058417,
"density_atomic": 0.05711062307486196,
"volume": 402.7271768660456,
"volume_molar": 10.544694552020621,
"formula_full": "Dy4 Ga16 Co3",
"formula_reduced": "Dy4Ga16Co3",
"formula_anonymous": "A3B4C16",
"energy": -99.92949237000002,
"energy_per_atom": -4.344760537826088,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.92949237000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.558000Z",
"spacegroup": 123
},
{
"id": "mp-24207",
"created_at": "2022-09-04T14:42:49.051091Z",
"structure_string": "H24 C4 N16 O4\n1.0\n8.906602 0.000000 0.000000\n0.000000 3.805354 0.000000\n0.000000 3.743603 11.953097\nH C N O\n24 4 16 4\ndirect\n0.528146 0.457216 0.165999 H\n0.028146 0.542784 0.334001 H\n0.471854 0.542784 0.834001 H\n0.971854 0.457216 0.665999 H\n0.455580 0.780637 0.213327 H\n0.955580 0.219363 0.286673 H\n0.544420 0.219363 0.786673 H\n0.044420 0.780637 0.713327 H\n0.709111 0.681789 0.267876 H\n0.209111 0.318211 0.232124 H\n0.290889 0.318211 0.732124 H\n0.790889 0.681789 0.767876 H\n0.869539 0.549728 0.952803 H\n0.871372 0.091114 0.479595 H\n0.130461 0.450272 0.047197 H\n0.630461 0.549728 0.452803 H\n0.921471 0.209798 0.904473 H\n0.421471 0.790202 0.595527 H\n0.078529 0.790202 0.095527 H\n0.578529 0.209798 0.404473 H\n0.628628 0.091114 0.979595 H\n0.128628 0.908886 0.520405 H\n0.371372 0.908886 0.020405 H\n0.369539 0.450272 0.547197 H\n0.720935 0.999927 0.612258 C\n0.279065 0.000073 0.387742 C\n0.220935 0.000073 0.887742 C\n0.779065 0.999927 0.112258 C\n0.173078 0.171647 0.311454 N\n0.029940 0.264802 0.344166 N\n0.470060 0.264802 0.844166 N\n0.970060 0.735198 0.655834 N\n0.673078 0.828353 0.188546 N\n0.529940 0.735198 0.155834 N\n0.326922 0.171647 0.811454 N\n0.826922 0.828353 0.688546 N\n0.761271 0.103834 0.501895 N\n0.329360 0.650419 0.579178 N\n0.829360 0.349581 0.920822 N\n0.670640 0.349581 0.420822 N\n0.738729 0.103834 0.001895 N\n0.238729 0.896166 0.498105 N\n0.261271 0.896166 0.998105 N\n0.170640 0.650419 0.079178 N\n0.908439 0.059795 0.143985 O\n0.408439 0.940205 0.356015 O\n0.091561 0.940205 0.856015 O\n0.591561 0.059795 0.643985 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.4769704292250625,
"density_atomic": 0.11848235658937309,
"volume": 405.123609807616,
"volume_molar": 5.082732090543292,
"formula_full": "H24 C4 N16 O4",
"formula_reduced": "H6CN4O",
"formula_anonymous": "ABC4D6",
"energy": -291.16309191,
"energy_per_atom": -6.065897748125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.63909191,
"band_gap": 4.9787,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003634,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.313000Z",
"spacegroup": 14
},
{
"id": "mp-504593",
"created_at": "2022-09-04T14:42:44.165491Z",
"structure_string": "Pb8 C4 Cl8 O12\n1.0\n8.267581 0.000000 0.000000\n0.000000 8.267581 0.000000\n0.000000 0.000000 9.028242\nPb C Cl O\n8 4 8 12\ndirect\n0.167263 0.667263 0.258885 Pb\n0.332737 0.167263 0.258885 Pb\n0.667263 0.832737 0.258885 Pb\n0.667263 0.832737 0.741115 Pb\n0.332737 0.167263 0.741115 Pb\n0.832737 0.332737 0.258885 Pb\n0.167263 0.667263 0.741115 Pb\n0.832737 0.332737 0.741115 Pb\n0.323239 0.823239 0.000000 C\n0.176761 0.323239 0.000000 C\n0.823239 0.676761 0.000000 C\n0.676761 0.176761 0.000000 C\n0.000000 0.000000 0.244894 Cl\n0.500000 0.500000 0.755106 Cl\n0.000000 0.000000 0.755106 Cl\n0.500000 0.500000 0.244894 Cl\n0.352315 0.852315 0.500000 Cl\n0.147685 0.352315 0.500000 Cl\n0.852315 0.647685 0.500000 Cl\n0.647685 0.147685 0.500000 Cl\n0.210721 0.710721 0.000000 O\n0.289279 0.210721 0.000000 O\n0.710721 0.789279 0.000000 O\n0.789279 0.289279 0.000000 O\n0.372977 0.872977 0.127813 O\n0.127023 0.372977 0.127813 O\n0.872977 0.627023 0.127813 O\n0.872977 0.627023 0.872187 O\n0.127023 0.372977 0.872187 O\n0.627023 0.127023 0.127813 O\n0.372977 0.872977 0.872187 O\n0.627023 0.127023 0.872187 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Pb",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-Pb",
"density": 5.869435634112884,
"density_atomic": 0.05185490817522524,
"volume": 617.1064828013458,
"volume_molar": 11.61344407293195,
"formula_full": "Pb8 C4 Cl8 O12",
"formula_reduced": "Pb2CCl2O3",
"formula_anonymous": "AB2C2D3",
"energy": -195.69678521,
"energy_per_atom": -6.1155245378125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.54078521,
"band_gap": 3.2298,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0071509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.584000Z",
"spacegroup": 127
},
{
"id": "mp-5238",
"created_at": "2022-09-04T14:42:58.571340Z",
"structure_string": "Ga2 Cu2 S4\n1.0\n-2.684865 2.684865 5.315748\n2.684865 -2.684865 5.315748\n2.684865 2.684865 -5.315748\nGa Cu S\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.375000 0.875660 0.000660 S\n0.875000 0.374340 0.999340 S\n0.625660 0.625000 0.500660 S\n0.124340 0.125000 0.499340 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ga",
"Cu",
"S"
],
"chemical_system": "Cu-Ga-S",
"density": 4.277152732237182,
"density_atomic": 0.052194014791264766,
"volume": 153.2742792826676,
"volume_molar": 11.537991059097202,
"formula_full": "Ga2 Cu2 S4",
"formula_reduced": "GaCuS2",
"formula_anonymous": "ABC2",
"energy": -37.43040432,
"energy_per_atom": -4.67880054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.41840432,
"band_gap": 0.7056000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.883000Z",
"spacegroup": 122
},
{
"id": "mp-1208770",
"created_at": "2022-09-04T14:42:50.177173Z",
"structure_string": "Sr6 Li12 Nb4 O22\n1.0\n5.869482 0.000000 0.000000\n0.000000 8.444946 0.000000\n0.000000 0.000000 10.704868\nSr Li Nb O\n6 12 4 22\ndirect\n0.500000 0.263778 0.500000 Sr\n0.500000 0.736222 0.500000 Sr\n0.500000 0.736222 0.000000 Sr\n0.500000 0.263778 0.000000 Sr\n0.616600 0.000000 0.750000 Sr\n0.383400 0.000000 0.250000 Sr\n0.000000 0.354393 0.500000 Li\n0.000000 0.645607 0.500000 Li\n0.000000 0.645607 0.000000 Li\n0.000000 0.354393 0.000000 Li\n0.146598 0.147047 0.750000 Li\n0.853402 0.852953 0.250000 Li\n0.146598 0.852953 0.750000 Li\n0.853402 0.147047 0.250000 Li\n0.780943 0.314429 0.750000 Li\n0.219057 0.685571 0.250000 Li\n0.780943 0.685571 0.750000 Li\n0.219057 0.314429 0.250000 Li\n0.263119 0.500000 0.750000 Nb\n0.736881 0.500000 0.250000 Nb\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.134234 0.173643 0.110977 O\n0.865766 0.826357 0.889023 O\n0.134234 0.826357 0.389023 O\n0.865766 0.173643 0.889023 O\n0.865766 0.173643 0.610977 O\n0.134234 0.826357 0.110977 O\n0.865766 0.826357 0.610977 O\n0.134234 0.173643 0.389023 O\n0.942992 0.500000 0.750000 O\n0.057008 0.500000 0.250000 O\n0.252062 0.500000 0.560359 O\n0.747938 0.500000 0.439641 O\n0.252062 0.500000 0.939641 O\n0.747938 0.500000 0.060359 O\n0.282248 0.000000 0.607312 O\n0.717752 0.000000 0.392688 O\n0.282248 0.000000 0.892688 O\n0.717752 0.000000 0.107312 O\n0.431233 0.300724 0.750000 O\n0.568767 0.699276 0.250000 O\n0.431233 0.699276 0.750000 O\n0.568767 0.300724 0.250000 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O-Sr",
"density": 4.170411061009504,
"density_atomic": 0.08292294317322155,
"volume": 530.6131007444632,
"volume_molar": 7.262333594961858,
"formula_full": "Sr6 Li12 Nb4 O22",
"formula_reduced": "Sr3Li6Nb2O11",
"formula_anonymous": "A2B3C6D11",
"energy": -307.6743462,
"energy_per_atom": -6.992598777272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.5603462,
"band_gap": 3.3726,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.292000Z",
"spacegroup": 51
},
{
"id": "mp-504772",
"created_at": "2022-09-04T14:42:47.586612Z",
"structure_string": "Y12 Si8 Rh8\n1.0\n5.629998 0.000000 0.000000\n0.000000 7.824808 0.000000\n0.000000 0.000000 13.026181\nY Si Rh\n12 8 8\ndirect\n0.137730 0.606704 0.103440 Y\n0.137730 0.893296 0.896560 Y\n0.862270 0.106704 0.396560 Y\n0.862270 0.393296 0.603440 Y\n0.862270 0.393296 0.896560 Y\n0.862270 0.106704 0.103440 Y\n0.137730 0.893296 0.603440 Y\n0.137730 0.606704 0.396560 Y\n0.371198 0.248477 0.250000 Y\n0.371198 0.251523 0.750000 Y\n0.628802 0.748477 0.250000 Y\n0.628802 0.751523 0.750000 Y\n0.858715 0.394404 0.250000 Si\n0.858715 0.105596 0.750000 Si\n0.141285 0.894404 0.250000 Si\n0.141285 0.605596 0.750000 Si\n0.381393 0.250000 0.000000 Si\n0.618607 0.750000 0.500000 Si\n0.618607 0.750000 0.000000 Si\n0.381393 0.250000 0.500000 Si\n0.636297 0.469217 0.090920 Rh\n0.636297 0.030783 0.909080 Rh\n0.363703 0.969217 0.409080 Rh\n0.363703 0.530783 0.590920 Rh\n0.363703 0.530783 0.909080 Rh\n0.363703 0.969217 0.090920 Rh\n0.636297 0.030783 0.590920 Rh\n0.636297 0.469217 0.409080 Rh\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Y",
"Si",
"Rh"
],
"chemical_system": "Rh-Si-Y",
"density": 6.119542997804804,
"density_atomic": 0.048793165291462604,
"volume": 573.8508627744056,
"volume_molar": 12.34218096741041,
"formula_full": "Y12 Si8 Rh8",
"formula_reduced": "Y3(SiRh)2",
"formula_anonymous": "A2B2C3",
"energy": -206.55385684,
"energy_per_atom": -7.3769234585714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.55385684,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.542000Z",
"spacegroup": 57
},
{
"id": "mp-759280",
"created_at": "2022-09-04T14:42:45.571980Z",
"structure_string": "Li2 Zr4 P6 O24\n1.0\n8.836547 0.000000 0.000000\n-4.288974 7.786972 0.000000\n-4.411788 -2.643244 7.580767\nLi Zr P O\n2 4 6 24\ndirect\n0.348242 0.317491 0.573127 Li\n0.651758 0.682509 0.426873 Li\n0.796261 0.643067 0.931460 Zr\n0.213986 0.857745 0.576627 Zr\n0.786014 0.142255 0.423373 Zr\n0.203739 0.356933 0.068540 Zr\n0.712162 0.247194 0.753864 P\n0.015087 0.045992 0.258913 P\n0.278866 0.520822 0.743141 P\n0.721134 0.479178 0.256859 P\n0.984913 0.954008 0.741087 P\n0.287838 0.752806 0.246136 P\n0.909317 0.309801 0.937008 O\n0.528807 0.062171 0.723431 O\n0.650512 0.386454 0.743695 O\n0.165283 0.042745 0.439318 O\n0.154694 0.232062 0.249494 O\n0.490574 0.581266 0.772628 O\n0.244419 0.765412 0.387997 O\n0.836899 0.038363 0.257776 O\n0.121157 0.333922 0.592288 O\n0.282018 0.498249 0.910283 O\n0.079506 0.113315 0.896976 O\n0.228270 0.661784 0.689201 O\n0.771730 0.338216 0.310799 O\n0.920494 0.886685 0.103024 O\n0.717982 0.501751 0.089717 O\n0.878843 0.666078 0.407712 O\n0.163101 0.961637 0.742224 O\n0.755581 0.234588 0.612003 O\n0.509426 0.418734 0.227372 O\n0.845306 0.767938 0.750506 O\n0.834717 0.957255 0.560682 O\n0.349488 0.613546 0.256305 O\n0.471193 0.937829 0.276569 O\n0.090683 0.690199 0.062992 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Zr",
"P",
"O"
],
"chemical_system": "Li-O-P-Zr",
"density": 3.0197479155087517,
"density_atomic": 0.06901415063479169,
"volume": 521.632153244983,
"volume_molar": 8.725950699397718,
"formula_full": "Li2 Zr4 P6 O24",
"formula_reduced": "LiZr2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -303.16204609,
"energy_per_atom": -8.421167946944443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.67404609,
"band_gap": 4.4162,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.773000Z",
"spacegroup": 2
},
{
"id": "mp-1183404",
"created_at": "2022-09-04T14:42:47.962093Z",
"structure_string": "Be3 Cu1\n1.0\n0.000000 2.608114 2.608114\n2.608114 0.000000 2.608114\n2.608114 2.608114 0.000000\nBe Cu\n3 1\ndirect\n0.250000 0.250000 0.250000 Be\n0.750000 0.750000 0.750000 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Be",
"Cu"
],
"chemical_system": "Be-Cu",
"density": 4.239200072058037,
"density_atomic": 0.112732797563707,
"volume": 35.482131965540376,
"volume_molar": 5.341959829034491,
"formula_full": "Be3 Cu1",
"formula_reduced": "Be3Cu",
"formula_anonymous": "AB3",
"energy": -15.48628795,
"energy_per_atom": -3.8715719875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.48628795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.459000Z",
"spacegroup": 225
},
{
"id": "mp-12940",
"created_at": "2022-09-04T14:42:44.497076Z",
"structure_string": "Ho1 In5 Rh1\n1.0\n4.656753 0.000000 0.000000\n0.000000 4.656753 0.000000\n0.000000 0.000000 7.550904\nHo In Rh\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.699250 In\n0.000000 0.500000 0.300750 In\n0.500000 0.000000 0.300750 In\n0.000000 0.500000 0.699250 In\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ho",
"In",
"Rh"
],
"chemical_system": "Ho-In-Rh",
"density": 8.53802793061462,
"density_atomic": 0.04274966198342629,
"volume": 163.7439847527647,
"volume_molar": 14.08699035406347,
"formula_full": "Ho1 In5 Rh1",
"formula_reduced": "HoIn5Rh",
"formula_anonymous": "ABC5",
"energy": -28.45314543,
"energy_per_atom": -4.064735061428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.45314543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007956,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.957000Z",
"spacegroup": 123
},
{
"id": "mp-1348170",
"created_at": "2022-09-04T14:42:50.183985Z",
"structure_string": "Li3 Cr2 P4 H1 O14\n1.0\n5.195002 0.000000 0.000000\n-2.455332 4.656983 0.000000\n-0.075924 -2.649329 12.188360\nLi Cr P H O\n3 2 4 1 14\ndirect\n0.793502 0.182029 0.003074 Li\n0.000000 0.000000 0.500000 Li\n0.206498 0.817971 0.996926 Li\n0.802421 0.037183 0.237015 Cr\n0.197579 0.962817 0.762985 Cr\n0.708448 0.415044 0.374377 P\n0.467289 0.428481 0.143525 P\n0.532711 0.571519 0.856475 P\n0.291552 0.584956 0.625623 P\n0.500000 0.500000 0.500000 H\n0.864133 0.232043 0.371564 O\n0.697734 0.341892 0.125153 O\n0.161871 0.252018 0.092764 O\n0.439449 0.341542 0.275039 O\n0.555453 0.321361 0.478100 O\n0.436215 0.238180 0.885596 O\n0.902702 0.742638 0.350840 O\n0.097298 0.257362 0.649160 O\n0.563785 0.761820 0.114404 O\n0.444547 0.678639 0.521900 O\n0.560551 0.658458 0.724961 O\n0.838129 0.747982 0.907236 O\n0.302266 0.658108 0.874847 O\n0.135867 0.767957 0.628436 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P",
"density": 2.667631340019396,
"density_atomic": 0.08139085239726172,
"volume": 294.87343224835723,
"volume_molar": 7.399038814099711,
"formula_full": "Li3 Cr2 P4 H1 O14",
"formula_reduced": "Li3Cr2P4HO14",
"formula_anonymous": "AB2C3D4E14",
"energy": -164.75841473000003,
"energy_per_atom": -6.864933947083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.14241473,
"band_gap": 1.3495,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.596000Z",
"spacegroup": 2
},
{
"id": "mp-1172",
"created_at": "2022-09-04T14:42:44.506593Z",
"structure_string": "Mg1 Rh1\n1.0\n3.126534 0.000000 0.000000\n0.000000 3.126534 0.000000\n0.000000 0.000000 3.126534\nMg Rh\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Rh"
],
"chemical_system": "Mg-Rh",
"density": 6.911663556196469,
"density_atomic": 0.06543958373807403,
"volume": 30.562541595697237,
"volume_molar": 9.20259637363219,
"formula_full": "Mg1 Rh1",
"formula_reduced": "MgRh",
"formula_anonymous": "AB",
"energy": -9.89432648,
"energy_per_atom": -4.94716324,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.89432648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008546,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.216000Z",
"spacegroup": 221
},
{
"id": "mp-27431",
"created_at": "2022-09-04T14:42:55.747368Z",
"structure_string": "Sn12 B4 F36\n1.0\n7.790065 0.000000 0.000000\n0.000000 10.549529 0.000000\n0.000000 1.379895 10.871768\nSn B F\n12 4 36\ndirect\n0.600514 0.315867 0.059860 Sn\n0.100514 0.684133 0.440140 Sn\n0.399486 0.684133 0.940140 Sn\n0.899486 0.315867 0.559860 Sn\n0.362399 0.201844 0.444270 Sn\n0.862399 0.798156 0.055730 Sn\n0.637601 0.798156 0.555730 Sn\n0.137601 0.201844 0.944270 Sn\n0.834916 0.058087 0.314781 Sn\n0.334916 0.941913 0.185219 Sn\n0.165084 0.941913 0.685219 Sn\n0.665084 0.058087 0.814781 Sn\n0.075086 0.407870 0.196565 B\n0.575086 0.592130 0.303435 B\n0.924914 0.592130 0.803435 B\n0.424914 0.407870 0.696565 B\n0.547432 0.460478 0.325176 F\n0.047432 0.539522 0.174824 F\n0.452568 0.539522 0.674824 F\n0.952568 0.460478 0.825176 F\n0.224953 0.373278 0.134477 F\n0.724953 0.626722 0.365523 F\n0.775047 0.626722 0.865523 F\n0.275047 0.373278 0.634477 F\n0.386382 0.040972 0.593379 F\n0.886382 0.959028 0.906621 F\n0.613618 0.959028 0.406621 F\n0.113618 0.040972 0.093379 F\n0.239485 0.070955 0.827263 F\n0.739485 0.929045 0.672737 F\n0.760515 0.929045 0.172737 F\n0.260515 0.070955 0.327263 F\n0.873331 0.176579 0.721737 F\n0.373331 0.823421 0.778263 F\n0.126669 0.823421 0.278263 F\n0.626669 0.176579 0.221737 F\n0.099426 0.176086 0.526663 F\n0.599426 0.823914 0.973337 F\n0.900574 0.823914 0.473337 F\n0.400574 0.176086 0.026663 F\n0.753456 0.195080 0.966328 F\n0.253456 0.804920 0.533672 F\n0.246544 0.804920 0.033672 F\n0.746544 0.195080 0.466328 F\n0.567283 0.339197 0.654325 F\n0.067283 0.660803 0.845675 F\n0.432717 0.660803 0.345675 F\n0.932717 0.339197 0.154325 F\n0.404580 0.368800 0.825807 F\n0.904580 0.631200 0.674193 F\n0.595420 0.631200 0.174193 F\n0.095420 0.368800 0.325807 F\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Sn",
"B",
"F"
],
"chemical_system": "B-F-Sn",
"density": 3.999058935032439,
"density_atomic": 0.05820080823894445,
"volume": 893.4583826828157,
"volume_molar": 10.347177199457427,
"formula_full": "Sn12 B4 F36",
"formula_reduced": "Sn3BF9",
"formula_anonymous": "AB3C9",
"energy": -288.65444192,
"energy_per_atom": -5.55104696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.02244192,
"band_gap": 4.1353,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002041,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.146000Z",
"spacegroup": 14
}
]
}