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=11490",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=11488",
"results": [
{
"id": "mp-778414",
"created_at": "2022-09-04T14:43:35.713628Z",
"structure_string": "Rb24 Co12 O36\n1.0\n13.667893 0.000000 0.000000\n0.000000 6.665747 0.000000\n0.000000 5.156981 16.131271\nRb Co O\n24 12 36\ndirect\n0.887848 0.995023 0.918249 Rb\n0.620714 0.874385 0.858851 Rb\n0.302526 0.879456 0.804356 Rb\n0.154205 0.563876 0.989711 Rb\n0.612152 0.995023 0.418249 Rb\n0.007420 0.638647 0.777132 Rb\n0.879286 0.874385 0.358851 Rb\n0.086943 0.735805 0.531295 Rb\n0.197474 0.879456 0.304356 Rb\n0.586943 0.264195 0.968705 Rb\n0.345795 0.563876 0.489711 Rb\n0.507420 0.361353 0.722868 Rb\n0.492580 0.638647 0.277132 Rb\n0.654205 0.436124 0.510289 Rb\n0.413057 0.735805 0.031295 Rb\n0.802526 0.120544 0.695644 Rb\n0.913057 0.264195 0.468705 Rb\n0.120714 0.125615 0.641149 Rb\n0.992580 0.361353 0.222868 Rb\n0.387848 0.004977 0.581751 Rb\n0.845795 0.436124 0.010289 Rb\n0.697474 0.120544 0.195644 Rb\n0.379286 0.125615 0.141149 Rb\n0.112152 0.004977 0.081751 Rb\n0.618976 0.841028 0.632341 Co\n0.846497 0.728596 0.602780 Co\n0.757109 0.529654 0.792323 Co\n0.257109 0.470346 0.707677 Co\n0.346497 0.271404 0.897220 Co\n0.881024 0.841028 0.132341 Co\n0.118976 0.158972 0.867659 Co\n0.653503 0.728596 0.102780 Co\n0.742891 0.529654 0.292323 Co\n0.242891 0.470346 0.207677 Co\n0.153503 0.271404 0.397220 Co\n0.381024 0.158972 0.367659 Co\n0.089933 0.922209 0.850740 O\n0.938863 0.907544 0.611171 O\n0.809707 0.700498 0.839527 O\n0.741073 0.893552 0.571585 O\n0.645172 0.663665 0.740376 O\n0.410067 0.922209 0.350740 O\n0.225373 0.731843 0.662250 O\n0.546801 0.712389 0.577775 O\n0.363543 0.410011 0.968361 O\n0.840289 0.529669 0.701364 O\n0.340289 0.470331 0.798636 O\n0.863543 0.589989 0.531639 O\n0.046801 0.287611 0.922225 O\n0.561137 0.907544 0.111171 O\n0.690293 0.700498 0.339527 O\n0.725373 0.268157 0.837750 O\n0.758927 0.893552 0.071585 O\n0.145172 0.336335 0.759624 O\n0.854828 0.663665 0.240376 O\n0.241073 0.106448 0.928415 O\n0.274627 0.731843 0.162250 O\n0.309707 0.299502 0.660473 O\n0.438863 0.092456 0.888829 O\n0.953199 0.712389 0.077775 O\n0.136457 0.410011 0.468361 O\n0.659711 0.529669 0.201364 O\n0.159711 0.470331 0.298636 O\n0.636457 0.589989 0.031639 O\n0.453199 0.287611 0.422225 O\n0.774627 0.268157 0.337750 O\n0.589933 0.077791 0.649260 O\n0.354828 0.336335 0.259624 O\n0.258927 0.106448 0.428415 O\n0.190293 0.299502 0.160473 O\n0.061137 0.092456 0.388829 O\n0.910067 0.077791 0.149260 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Rb",
"Co",
"O"
],
"chemical_system": "Co-O-Rb",
"density": 3.767457176565812,
"density_atomic": 0.048990685127736106,
"volume": 1469.6671379930785,
"volume_molar": 12.292419965750922,
"formula_full": "Rb24 Co12 O36",
"formula_reduced": "Rb2CoO3",
"formula_anonymous": "AB2C3",
"energy": -386.37077121,
"energy_per_atom": -5.36626071125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.98277121,
"band_gap": 0.4699,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9067229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.569000Z",
"spacegroup": 14
},
{
"id": "mp-15733",
"created_at": "2022-09-04T14:43:35.803591Z",
"structure_string": "Ca2 Ta2 Al2 O10\n1.0\n4.504965 3.410326 0.000000\n-4.504965 3.410326 0.000000\n0.000000 3.126573 6.777901\nCa Ta Al O\n2 2 2 10\ndirect\n0.331225 0.668775 0.250000 Ca\n0.668775 0.331225 0.750000 Ca\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.683064 0.316936 0.250000 Al\n0.316936 0.683064 0.750000 Al\n0.073028 0.926972 0.250000 O\n0.926972 0.073028 0.750000 O\n0.305933 0.896477 0.888532 O\n0.103523 0.694067 0.611468 O\n0.694067 0.103523 0.111468 O\n0.896477 0.305933 0.388532 O\n0.748947 0.635288 0.090291 O\n0.364712 0.251053 0.409709 O\n0.251053 0.364712 0.909709 O\n0.635288 0.748947 0.590291 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ca",
"Ta",
"Al",
"O"
],
"chemical_system": "Al-Ca-O-Ta",
"density": 5.230536695316907,
"density_atomic": 0.07682586319995151,
"volume": 208.26319853195088,
"volume_molar": 7.838689354295209,
"formula_full": "Ca2 Ta2 Al2 O10",
"formula_reduced": "CaTaAlO5",
"formula_anonymous": "ABCD5",
"energy": -140.46113739,
"energy_per_atom": -8.778821086875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.59113739,
"band_gap": 3.9007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.28e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.426000Z",
"spacegroup": 15
},
{
"id": "mp-684907",
"created_at": "2022-09-04T14:43:35.864245Z",
"structure_string": "U12 O19\n1.0\n1.925043 -3.334272 0.000000\n1.925043 3.334272 0.000000\n0.000000 0.000000 37.028007\nU O\n12 19\ndirect\n0.666667 0.333333 0.000426 U\n0.333333 0.666667 0.915635 U\n0.000000 0.000000 0.833515 U\n0.666667 0.333333 0.751451 U\n0.333333 0.666667 0.665925 U\n0.666667 0.333333 0.498969 U\n0.000000 0.000000 0.584074 U\n0.333333 0.666667 0.416584 U\n0.000000 0.000000 0.334421 U\n0.666667 0.333333 0.249502 U\n0.000000 0.000000 0.082148 U\n0.333333 0.666667 0.167593 U\n0.333333 0.666667 0.975207 O\n0.000000 0.000000 0.900799 O\n0.666667 0.333333 0.812477 O\n0.333333 0.666667 0.854346 O\n0.000000 0.000000 0.645584 O\n0.000000 0.000000 0.765962 O\n0.666667 0.333333 0.558490 O\n0.666667 0.333333 0.691139 O\n0.333333 0.666667 0.484258 O\n0.333333 0.666667 0.604428 O\n0.000000 0.000000 0.395777 O\n0.666667 0.333333 0.437722 O\n0.333333 0.666667 0.349170 O\n0.333333 0.666667 0.229315 O\n0.000000 0.000000 0.274977 O\n0.666667 0.333333 0.183478 O\n0.666667 0.333333 0.062065 O\n0.333333 0.666667 0.107894 O\n0.000000 0.000000 0.020835 O\n",
"nsites": 31,
"nelements": 2,
"elements": [
"U",
"O"
],
"chemical_system": "O-U",
"density": 11.04029039148847,
"density_atomic": 0.0652168623711717,
"volume": 475.33718846466866,
"volume_molar": 9.234024056118978,
"formula_full": "U12 O19",
"formula_reduced": "U12O19",
"formula_anonymous": "A12B19",
"energy": -332.37654831,
"energy_per_atom": -10.721824139032258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.32354831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.2847774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.804000Z",
"spacegroup": 156
},
{
"id": "mp-726886",
"created_at": "2022-09-04T14:43:35.885568Z",
"structure_string": "Cd3 P6 O24\n1.0\n6.157290 -10.664738 0.000000\n6.157290 10.664738 0.000000\n0.000000 0.000000 5.525117\nCd P O\n3 6 24\ndirect\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.185585 0.643411 0.508882 P\n0.457825 0.814415 0.508882 P\n0.356589 0.542175 0.508882 P\n0.814415 0.356589 0.491118 P\n0.542175 0.185585 0.491118 P\n0.643411 0.457825 0.491118 P\n0.226708 0.539528 0.448631 O\n0.312820 0.773292 0.448631 O\n0.460472 0.687180 0.448631 O\n0.773292 0.460472 0.551369 O\n0.687180 0.226708 0.551369 O\n0.539528 0.312820 0.551369 O\n0.158898 0.645289 0.775882 O\n0.486391 0.841102 0.775882 O\n0.354711 0.513609 0.775882 O\n0.841102 0.354711 0.224118 O\n0.513609 0.158898 0.224118 O\n0.645289 0.486391 0.224118 O\n0.087445 0.623937 0.328001 O\n0.536492 0.912555 0.328001 O\n0.376063 0.463508 0.328001 O\n0.912555 0.376063 0.671999 O\n0.463508 0.087445 0.671999 O\n0.623937 0.536492 0.671999 O\n0.887485 0.622554 0.990337 O\n0.735069 0.112515 0.990337 O\n0.377446 0.264931 0.990337 O\n0.112515 0.377446 0.009663 O\n0.264931 0.887485 0.009663 O\n0.622554 0.735069 0.009663 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P",
"density": 2.0757469100341748,
"density_atomic": 0.045478137013284535,
"volume": 725.6233910892267,
"volume_molar": 13.24183696935713,
"formula_full": "Cd3 P6 O24",
"formula_reduced": "Cd(PO4)2",
"formula_anonymous": "AB2C8",
"energy": -206.32068517,
"energy_per_atom": -6.2521419748484846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.83268517,
"band_gap": 0.2756000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.948000Z",
"spacegroup": 147
},
{
"id": "mp-1233084",
"created_at": "2022-09-04T14:43:35.718602Z",
"structure_string": "Ba4 Yb8 Mg1 Co4 O20\n1.0\n5.670975 0.002339 -0.010406\n0.003192 7.230165 -0.078450\n-0.022802 -0.137239 12.371606\nBa Yb Mg Co O\n4 8 1 4 20\ndirect\n0.248856 0.920745 0.895155 Ba\n0.749103 0.078665 0.105853 Ba\n0.751324 0.315868 0.602655 Ba\n0.252342 0.568122 0.386509 Ba\n0.252236 0.088382 0.564444 Yb\n0.751390 0.930286 0.391958 Yb\n0.748704 0.603381 0.926103 Yb\n0.249428 0.399857 0.075906 Yb\n0.249061 0.383729 0.801737 Yb\n0.750381 0.618811 0.201584 Yb\n0.748544 0.879849 0.723923 Yb\n0.250059 0.127117 0.289825 Yb\n0.753847 0.683790 0.540821 Mg\n0.249948 0.672235 0.655332 Co\n0.751625 0.307282 0.337773 Co\n0.749387 0.194780 0.856420 Co\n0.249791 0.812447 0.149506 Co\n0.250496 0.437391 0.598254 O\n0.751351 0.575478 0.401906 O\n0.749563 0.952929 0.906486 O\n0.249187 0.053067 0.099373 O\n0.018165 0.853297 0.259766 O\n0.514412 0.148860 0.746152 O\n0.985070 0.354270 0.230663 O\n0.487567 0.651989 0.772373 O\n0.984051 0.148034 0.747155 O\n0.482224 0.853620 0.259934 O\n0.005163 0.647739 0.769458 O\n0.512492 0.356323 0.231471 O\n0.474994 0.682332 0.066743 O\n0.975185 0.324169 0.937830 O\n0.517688 0.185368 0.426795 O\n0.012844 0.839362 0.568605 O\n0.984181 0.184852 0.426423 O\n0.491443 0.836845 0.567936 O\n0.024074 0.680802 0.066995 O\n0.523824 0.323852 0.937956 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Ba",
"Yb",
"Mg",
"Co",
"O"
],
"chemical_system": "Ba-Co-Mg-O-Yb",
"density": 8.229555006441267,
"density_atomic": 0.07294970154357985,
"volume": 507.198785150565,
"volume_molar": 8.255195885074865,
"formula_full": "Ba4 Yb8 Mg1 Co4 O20",
"formula_reduced": "Ba4Yb8Mg(CoO5)4",
"formula_anonymous": "AB4C4D8E20",
"energy": -248.17487806,
"energy_per_atom": -6.7074291367567564,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.88287806,
"band_gap": 0.4569000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.994000Z",
"spacegroup": 6
},
{
"id": "mp-1542758",
"created_at": "2022-09-04T14:43:35.719176Z",
"structure_string": "Sr2 Mo2 O6\n1.0\n5.732706 -0.017989 -0.035081\n2.862199 -4.077538 2.856674\n2.897868 -4.096763 -2.919938\nSr Mo O\n2 2 6\ndirect\n0.752572 0.743350 0.757428 Sr\n0.247428 0.256650 0.242572 Sr\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.764237 0.182526 0.328190 O\n0.235763 0.817474 0.671810 O\n0.220368 0.279418 0.782280 O\n0.294052 0.708271 0.195788 O\n0.705948 0.291729 0.804212 O\n0.779632 0.720582 0.217720 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sr",
"density": 5.694668839870292,
"density_atomic": 0.07405070808793665,
"volume": 135.04259794686644,
"volume_molar": 8.132455334321167,
"formula_full": "Sr2 Mo2 O6",
"formula_reduced": "SrMoO3",
"formula_anonymous": "ABC3",
"energy": -80.73330959,
"energy_per_atom": -8.073330959,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.20730959,
"band_gap": 1.3088000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.293000Z",
"spacegroup": 12
},
{
"id": "mp-1228389",
"created_at": "2022-09-04T14:43:35.721546Z",
"structure_string": "Ba6 Ni2 Ir2 Ru2 O18\n1.0\n2.911518 -5.042897 0.000000\n2.911518 5.042897 0.000000\n0.000000 0.000000 14.280487\nBa Ni Ir Ru O\n6 2 2 2 18\ndirect\n0.333333 0.666667 0.587491 Ba\n0.666667 0.333333 0.412509 Ba\n0.666667 0.333333 0.086703 Ba\n0.333333 0.666667 0.913297 Ba\n0.000000 0.000000 0.249483 Ba\n0.000000 0.000000 0.750517 Ba\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.666667 0.333333 0.840179 Ir\n0.333333 0.666667 0.159821 Ir\n0.333333 0.666667 0.342321 Ru\n0.666667 0.333333 0.657679 Ru\n0.488591 0.511409 0.250119 O\n0.488591 0.977181 0.250119 O\n0.022819 0.511409 0.250119 O\n0.511409 0.488591 0.749881 O\n0.511409 0.022819 0.749881 O\n0.977181 0.488591 0.749881 O\n0.170921 0.829079 0.084098 O\n0.170921 0.341841 0.084098 O\n0.658159 0.829079 0.084098 O\n0.829079 0.170921 0.915902 O\n0.829079 0.658159 0.915902 O\n0.341841 0.170921 0.915902 O\n0.828980 0.171020 0.584300 O\n0.828980 0.657961 0.584300 O\n0.342039 0.171020 0.584300 O\n0.171020 0.828980 0.415700 O\n0.171020 0.342039 0.415700 O\n0.657961 0.828980 0.415700 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ba",
"Ni",
"Ir",
"Ru",
"O"
],
"chemical_system": "Ba-Ir-Ni-O-Ru",
"density": 7.19070223089605,
"density_atomic": 0.07153995515091056,
"volume": 419.34608341193734,
"volume_molar": 8.41787047153796,
"formula_full": "Ba6 Ni2 Ir2 Ru2 O18",
"formula_reduced": "Ba3NiIrRuO9",
"formula_anonymous": "ABCD3E9",
"energy": -211.65171195,
"energy_per_atom": -7.055057065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.20371195,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.54369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.691000Z",
"spacegroup": 164
},
{
"id": "mp-1184850",
"created_at": "2022-09-04T14:43:35.799910Z",
"structure_string": "Ho1 Tm1 Rh2\n1.0\n0.000000 3.398178 3.398178\n3.398178 0.000000 3.398178\n3.398178 3.398178 0.000000\nHo Tm Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Tm",
"Rh"
],
"chemical_system": "Ho-Rh-Tm",
"density": 11.418615699823876,
"density_atomic": 0.05096729959384955,
"volume": 78.48169378945668,
"volume_molar": 11.81569517708315,
"formula_full": "Ho1 Tm1 Rh2",
"formula_reduced": "HoTmRh2",
"formula_anonymous": "ABC2",
"energy": -27.54086243,
"energy_per_atom": -6.8852156075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.54086243,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.286000Z",
"spacegroup": 225
},
{
"id": "mp-732278",
"created_at": "2022-09-04T14:43:35.806066Z",
"structure_string": "C4 S4 N8\n1.0\n5.168011 0.000000 0.000000\n0.000000 6.236803 0.000000\n0.000000 0.000000 7.977826\nC S N\n4 4 8\ndirect\n0.980723 0.560050 0.000000 C\n0.019277 0.060050 0.000000 C\n0.519586 0.417180 0.500000 C\n0.480414 0.917180 0.500000 C\n0.782784 0.321580 0.000000 S\n0.217216 0.821580 0.000000 S\n0.719341 0.656275 0.500000 S\n0.280659 0.156275 0.500000 S\n0.058582 0.657605 0.142503 N\n0.058582 0.657605 0.857497 N\n0.941418 0.157605 0.857497 N\n0.941418 0.157605 0.142503 N\n0.440286 0.320046 0.357553 N\n0.440286 0.320046 0.642447 N\n0.559714 0.820046 0.642447 N\n0.559714 0.820046 0.357553 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"C",
"S",
"N"
],
"chemical_system": "C-N-S",
"density": 1.8621243395757496,
"density_atomic": 0.062222859707903214,
"volume": 257.14022266269717,
"volume_molar": 9.678341349578153,
"formula_full": "C4 S4 N8",
"formula_reduced": "CSN2",
"formula_anonymous": "ABC2",
"energy": -107.44305674,
"energy_per_atom": -6.71519104625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.55505674,
"band_gap": 1.3832000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.121000Z",
"spacegroup": 62
},
{
"id": "mp-4768",
"created_at": "2022-09-04T14:43:35.820857Z",
"structure_string": "Eu1 Si2 Ni2\n1.0\n-2.016481 2.016481 4.872653\n2.016481 -2.016481 4.872653\n2.016481 2.016481 -4.872653\nEu Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.631460 0.631460 0.000000 Si\n0.368540 0.368540 0.000000 Si\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"Si",
"Ni"
],
"chemical_system": "Eu-Ni-Si",
"density": 6.820487717130361,
"density_atomic": 0.06308938003323337,
"volume": 79.2526412110274,
"volume_molar": 9.545411219491676,
"formula_full": "Eu1 Si2 Ni2",
"formula_reduced": "Eu(SiNi)2",
"formula_anonymous": "AB2C2",
"energy": -35.908473599999994,
"energy_per_atom": -7.1816947199999985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.0504736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0041005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.960000Z",
"spacegroup": 139
},
{
"id": "mp-1047804",
"created_at": "2022-09-04T14:43:36.029991Z",
"structure_string": "Ba2 Y1 Cr3 O8\n1.0\n3.974434 0.000023 0.002214\n0.000023 3.972777 -0.000091\n0.006581 -0.000271 11.807754\nBa Y Cr O\n2 1 3 8\ndirect\n0.499987 0.499993 0.161930 Ba\n0.500025 0.499994 0.838055 Ba\n0.499993 0.500007 0.500001 Y\n0.000011 0.000003 0.342430 Cr\n0.000016 0.999997 0.999923 Cr\n0.999976 0.000008 0.657591 Cr\n0.999975 0.500004 0.380789 O\n0.499990 0.000009 0.380797 O\n0.500015 0.999991 0.999982 O\n0.000012 0.999996 0.180339 O\n0.000010 0.500006 0.619252 O\n0.499997 0.000004 0.619245 O\n0.999985 0.999998 0.819684 O\n0.000009 0.499989 0.999983 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-O-Y",
"density": 5.767416377337909,
"density_atomic": 0.07509160670247825,
"volume": 186.43894590602704,
"volume_molar": 8.019725538515146,
"formula_full": "Ba2 Y1 Cr3 O8",
"formula_reduced": "Ba2YCr3O8",
"formula_anonymous": "AB2C3D8",
"energy": -117.60482064999998,
"energy_per_atom": -8.400344332142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.11182065,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0021844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.907000Z",
"spacegroup": 123
},
{
"id": "mp-1216291",
"created_at": "2022-09-04T14:43:36.085383Z",
"structure_string": "Y3 Ho1 Fe4 Ge8 O28\n1.0\n-6.755515 0.000000 0.000000\n-0.000482 -8.651851 0.000000\n-1.797628 -0.000709 9.654467\nY Ho Fe Ge O\n3 1 4 8 28\ndirect\n0.755257 0.958927 0.252825 Y\n0.244847 0.458814 0.747146 Y\n0.244797 0.041519 0.747271 Y\n0.755094 0.542726 0.252763 Ho\n0.255819 0.055925 0.248055 Fe\n0.744194 0.555687 0.751975 Fe\n0.744159 0.944257 0.751950 Fe\n0.255683 0.444486 0.248072 Fe\n0.545850 0.250034 0.966916 Ge\n0.454219 0.749839 0.033255 Ge\n0.045654 0.749827 0.469806 Ge\n0.954282 0.250066 0.530019 Ge\n0.481563 0.250408 0.447004 Ge\n0.519273 0.749769 0.552570 Ge\n0.020470 0.250478 0.050350 Ge\n0.979010 0.749745 0.950185 Ge\n0.032344 0.426323 0.140303 O\n0.965455 0.925861 0.861116 O\n0.965380 0.573888 0.860914 O\n0.034459 0.074102 0.139358 O\n0.045062 0.914570 0.361004 O\n0.955036 0.414543 0.638857 O\n0.955271 0.085610 0.639008 O\n0.043172 0.585651 0.360557 O\n0.353684 0.250200 0.618392 O\n0.647608 0.749048 0.380827 O\n0.473065 0.072416 0.359966 O\n0.527152 0.572235 0.639769 O\n0.526912 0.927559 0.639591 O\n0.475174 0.427806 0.358938 O\n0.537336 0.415484 0.861146 O\n0.462717 0.915457 0.139056 O\n0.463873 0.584605 0.139372 O\n0.537103 0.084638 0.860977 O\n0.352593 0.250470 0.119129 O\n0.646363 0.750040 0.880709 O\n0.750893 0.249048 0.059335 O\n0.248475 0.749469 0.941401 O\n0.160318 0.250574 0.384936 O\n0.840373 0.750081 0.615074 O\n0.156688 0.250306 0.881260 O\n0.842568 0.749004 0.119621 O\n0.756896 0.249066 0.430425 O\n0.243857 0.749440 0.568797 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Y",
"Ho",
"Fe",
"Ge",
"O"
],
"chemical_system": "Fe-Ge-Ho-O-Y",
"density": 4.955975936187165,
"density_atomic": 0.07797526868577152,
"volume": 564.2814797767907,
"volume_molar": 7.723142044265742,
"formula_full": "Y3 Ho1 Fe4 Ge8 O28",
"formula_reduced": "Y3HoFe4(Ge2O7)4",
"formula_anonymous": "AB3C4D8E28",
"energy": -342.25209381,
"energy_per_atom": -7.7784566775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.99209381,
"band_gap": 2.6432,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0002678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.095000Z",
"spacegroup": 1
}
]
}