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_gap_direct&page=10224",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=10222",
"results": [
{
"id": "mp-684943",
"created_at": "2022-09-04T14:46:36.244294Z",
"structure_string": "Ta22 O21\n1.0\n2.927806 0.000000 0.000000\n-0.029155 3.854998 0.000000\n-0.907172 -0.667668 57.997722\nTa O\n22 21\ndirect\n0.671483 0.138618 0.019512 Ta\n0.304401 0.185092 0.079667 Ta\n0.833304 0.716710 0.106954 Ta\n0.914180 0.684072 0.172491 Ta\n0.424334 0.125014 0.208031 Ta\n0.106428 0.005035 0.301797 Ta\n0.781582 0.999764 0.397103 Ta\n0.154737 0.000644 0.443617 Ta\n0.986628 0.000619 0.539922 Ta\n0.051107 0.004208 0.605574 Ta\n0.510768 0.999398 0.654042 Ta\n0.527371 0.867366 0.790217 Ta\n0.566082 0.909647 0.868282 Ta\n0.610512 0.912704 0.948851 Ta\n0.138760 0.645004 0.990020 Ta\n0.082436 0.511558 0.908715 Ta\n0.466513 0.000073 0.348674 Ta\n0.791004 0.015851 0.253186 Ta\n0.503252 0.001363 0.491457 Ta\n0.867777 0.017071 0.701614 Ta\n0.209167 0.083320 0.748043 Ta\n0.053221 0.175980 0.829120 Ta\n0.194240 0.154762 0.045686 O\n0.588858 0.901897 0.909608 O\n0.650933 0.078502 0.983072 O\n0.421855 0.616731 0.201521 O\n0.771742 0.518257 0.249285 O\n0.103266 0.505059 0.299633 O\n0.463275 0.500067 0.348966 O\n0.775673 0.499762 0.397002 O\n0.147545 0.500646 0.444608 O\n0.514079 0.501386 0.491560 O\n0.983133 0.499553 0.536000 O\n0.057779 0.505323 0.610106 O\n0.516382 0.499388 0.657066 O\n0.892026 0.521438 0.706141 O\n0.544750 0.381674 0.803910 O\n0.256032 0.572533 0.757143 O\n0.570986 0.403361 0.882819 O\n0.053409 0.687037 0.845052 O\n0.592203 0.412958 0.935802 O\n0.902815 0.738154 0.140481 O\n0.018973 0.002402 0.572651 O\n",
"nsites": 43,
"nelements": 2,
"elements": [
"Ta",
"O"
],
"chemical_system": "O-Ta",
"density": 10.95059549097501,
"density_atomic": 0.06568876034788648,
"volume": 654.602092843171,
"volume_molar": 9.167688243935267,
"formula_full": "Ta22 O21",
"formula_reduced": "Ta22O21",
"formula_anonymous": "A21B22",
"energy": -439.14860707,
"energy_per_atom": -10.212758303953489,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.72160707000006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.275000Z",
"spacegroup": 1
},
{
"id": "mp-1079655",
"created_at": "2022-09-04T14:46:36.259392Z",
"structure_string": "Mn1 N2 Cl6\n1.0\n0.000000 4.930877 4.930877\n4.930877 0.000000 4.930877\n4.930877 4.930877 0.000000\nMn N Cl\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.772832 0.772832 0.227168 Cl\n0.227168 0.772832 0.227168 Cl\n0.772832 0.227168 0.227168 Cl\n0.227168 0.227168 0.772832 Cl\n0.772832 0.227168 0.772832 Cl\n0.227168 0.772832 0.772832 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Mn",
"N",
"Cl"
],
"chemical_system": "Cl-Mn-N",
"density": 2.0476373378057753,
"density_atomic": 0.03753530991395979,
"volume": 239.77422913598485,
"volume_molar": 16.043935094193266,
"formula_full": "Mn1 N2 Cl6",
"formula_reduced": "Mn(NCl3)2",
"formula_anonymous": "AB2C6",
"energy": -32.92414641,
"energy_per_atom": -3.65823849,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.24014641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9320561,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.388000Z",
"spacegroup": 225
},
{
"id": "mp-698710",
"created_at": "2022-09-04T14:46:36.263051Z",
"structure_string": "Sr4 La4 Mn7 Cu1 O24\n1.0\n4.730910 -0.006338 -2.721780\n-6.269413 17.846490 -10.911763\n0.047784 0.059691 5.551503\nSr La Mn Cu O\n4 4 7 1 24\ndirect\n0.246507 0.436442 0.497632 Sr\n0.248392 0.687874 0.500013 Sr\n0.753493 0.313558 0.502368 Sr\n0.751608 0.062126 0.499987 Sr\n0.258253 0.189961 0.507526 La\n0.249114 0.936064 0.496603 La\n0.750886 0.813936 0.503397 La\n0.741747 0.560039 0.492474 La\n0.999777 0.000417 0.002485 Mn\n0.001813 0.250604 0.002901 Mn\n0.998187 0.499396 0.997099 Mn\n0.000223 0.749583 0.997515 Mn\n0.502072 0.125379 0.002297 Mn\n0.500000 0.375000 0.000000 Mn\n0.497928 0.624621 0.997703 Mn\n0.500000 0.875000 0.000000 Cu\n0.254156 0.062139 0.503367 O\n0.248566 0.309049 0.495821 O\n0.251537 0.564051 0.506998 O\n0.230870 0.811642 0.470660 O\n0.217354 0.177741 0.010242 O\n0.223419 0.431575 0.007033 O\n0.196788 0.674799 0.983976 O\n0.202644 0.926479 0.003824 O\n0.288672 0.050155 0.988361 O\n0.279878 0.300655 0.986185 O\n0.298917 0.555083 0.014552 O\n0.298091 0.804160 0.017809 O\n0.748463 0.185949 0.493002 O\n0.751434 0.440951 0.504179 O\n0.745844 0.687861 0.496633 O\n0.769130 0.938358 0.529340 O\n0.701083 0.194917 0.985448 O\n0.720122 0.449345 0.013815 O\n0.711328 0.699845 0.011639 O\n0.701909 0.945840 0.982191 O\n0.776581 0.318425 0.992967 O\n0.803212 0.075201 0.016024 O\n0.797356 0.823521 0.996177 O\n0.782646 0.572259 0.989758 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-La-Mn-O-Sr",
"density": 6.07757376906004,
"density_atomic": 0.08422508122367249,
"volume": 474.9179154101844,
"volume_molar": 7.150056340114759,
"formula_full": "Sr4 La4 Mn7 Cu1 O24",
"formula_reduced": "Sr4La4Mn7CuO24",
"formula_anonymous": "AB4C4D7E24",
"energy": -320.77743012,
"energy_per_atom": -8.019435753,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.61343012,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0023015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.372000Z",
"spacegroup": 2
},
{
"id": "mp-7396",
"created_at": "2022-09-04T14:46:36.927690Z",
"structure_string": "Li3 Tl1\n1.0\n0.000000 3.341997 3.341997\n3.341997 0.000000 3.341997\n3.341997 3.341997 0.000000\nLi Tl\n3 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Tl"
],
"chemical_system": "Li-Tl",
"density": 5.009351078685385,
"density_atomic": 0.05358112507958489,
"volume": 74.65315433482849,
"volume_molar": 11.239295089558533,
"formula_full": "Li3 Tl1",
"formula_reduced": "Li3Tl",
"formula_anonymous": "AB3",
"energy": -9.00893282,
"energy_per_atom": -2.252233205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.00893282,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004282,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.642000Z",
"spacegroup": 225
},
{
"id": "mp-1199518",
"created_at": "2022-09-04T14:46:36.218372Z",
"structure_string": "Sc8 Ge16 Mo12\n1.0\n6.734337 0.000000 0.000000\n0.000000 6.931930 0.000000\n0.000000 0.000000 12.908212\nSc Ge Mo\n8 16 12\ndirect\n0.489742 0.673577 0.592267 Sc\n0.989742 0.826423 0.907733 Sc\n0.510258 0.326423 0.092267 Sc\n0.010258 0.173577 0.407733 Sc\n0.510258 0.326423 0.407733 Sc\n0.010258 0.173577 0.092267 Sc\n0.489742 0.673577 0.907733 Sc\n0.989742 0.826423 0.592267 Sc\n0.678145 0.960451 0.455360 Ge\n0.178145 0.539549 0.044640 Ge\n0.321855 0.039549 0.955360 Ge\n0.821855 0.460451 0.544640 Ge\n0.321855 0.039549 0.544640 Ge\n0.821855 0.460451 0.955360 Ge\n0.678145 0.960451 0.044640 Ge\n0.178145 0.539549 0.455360 Ge\n0.464467 0.377752 0.750000 Ge\n0.964467 0.122248 0.750000 Ge\n0.535533 0.622248 0.250000 Ge\n0.035533 0.877752 0.250000 Ge\n0.689489 0.852149 0.750000 Ge\n0.189489 0.647851 0.750000 Ge\n0.310511 0.147851 0.250000 Ge\n0.810511 0.352149 0.250000 Ge\n0.663587 0.161448 0.625460 Mo\n0.163587 0.338552 0.874540 Mo\n0.336413 0.838552 0.125460 Mo\n0.836413 0.661448 0.374540 Mo\n0.336413 0.838552 0.374540 Mo\n0.836413 0.661448 0.125460 Mo\n0.663587 0.161448 0.874540 Mo\n0.163587 0.338552 0.625460 Mo\n0.831375 0.500038 0.750000 Mo\n0.331375 0.999962 0.750000 Mo\n0.168625 0.499962 0.250000 Mo\n0.668625 0.000038 0.250000 Mo\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sc",
"Ge",
"Mo"
],
"chemical_system": "Ge-Mo-Sc",
"density": 7.366482019991747,
"density_atomic": 0.05974305093571966,
"volume": 602.5805417727006,
"volume_molar": 10.080069004978508,
"formula_full": "Sc8 Ge16 Mo12",
"formula_reduced": "Sc2Ge4Mo3",
"formula_anonymous": "A2B3C4",
"energy": -274.31208623,
"energy_per_atom": -7.619780173055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.31208623,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005792,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.296000Z",
"spacegroup": 62
},
{
"id": "mp-769079",
"created_at": "2022-09-04T14:46:36.310288Z",
"structure_string": "Sc6 Ga6 O18\n1.0\n2.895074 -5.014415 0.000000\n2.895074 5.014415 0.000000\n0.000000 0.000000 11.570844\nSc Ga O\n6 6 18\ndirect\n0.333333 0.666667 0.236765 Sc\n0.000000 0.000000 0.275687 Sc\n0.000000 0.000000 0.775687 Sc\n0.333333 0.666667 0.736765 Sc\n0.666667 0.333333 0.736765 Sc\n0.666667 0.333333 0.236765 Sc\n0.000000 0.665890 0.502946 Ga\n0.000000 0.334110 0.002946 Ga\n0.334110 0.334110 0.502946 Ga\n0.665890 0.665890 0.002946 Ga\n0.334110 0.000000 0.002946 Ga\n0.665890 0.000000 0.502946 Ga\n0.000000 0.696204 0.670894 O\n0.000000 0.635813 0.337909 O\n0.000000 0.364187 0.837909 O\n0.000000 0.303796 0.170894 O\n0.333333 0.666667 0.028004 O\n0.000000 0.000000 0.474340 O\n0.000000 0.000000 0.974340 O\n0.333333 0.666667 0.528004 O\n0.303796 0.303796 0.670894 O\n0.364187 0.364187 0.337909 O\n0.303796 0.000000 0.170894 O\n0.635813 0.635813 0.837909 O\n0.696204 0.696204 0.170894 O\n0.364187 0.000000 0.837909 O\n0.666667 0.333333 0.528004 O\n0.666667 0.333333 0.028004 O\n0.635813 0.000000 0.337909 O\n0.696204 0.000000 0.670894 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Sc",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sc",
"density": 4.824494599470187,
"density_atomic": 0.08929893464026353,
"volume": 335.9502565271754,
"volume_molar": 6.743799110549196,
"formula_full": "Sc6 Ga6 O18",
"formula_reduced": "ScGaO3",
"formula_anonymous": "ABC3",
"energy": -238.65671168,
"energy_per_atom": -7.955223722666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.29071168,
"band_gap": 3.1715,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.902000Z",
"spacegroup": 185
},
{
"id": "mp-1208360",
"created_at": "2022-09-04T14:46:36.313930Z",
"structure_string": "Tb2 Tl2 W4 O16\n1.0\n5.341737 5.477719 0.000000\n-5.341737 5.477719 0.000000\n0.000000 4.846278 5.721031\nTb Tl W O\n2 2 4 16\ndirect\n0.775846 0.224154 0.750000 Tb\n0.224154 0.775846 0.250000 Tb\n0.205702 0.794298 0.750000 Tl\n0.794298 0.205702 0.250000 Tl\n0.700351 0.689927 0.781396 W\n0.299649 0.310073 0.218604 W\n0.310073 0.299649 0.718604 W\n0.689927 0.700351 0.281396 W\n0.620290 0.753867 0.559200 O\n0.379710 0.246133 0.440800 O\n0.246133 0.379710 0.940800 O\n0.753867 0.620290 0.059200 O\n0.376360 0.063158 0.875125 O\n0.623640 0.936842 0.124875 O\n0.936842 0.623640 0.624875 O\n0.063158 0.376360 0.375125 O\n0.589315 0.370098 0.967519 O\n0.410685 0.629902 0.032481 O\n0.629902 0.410685 0.532481 O\n0.370098 0.589315 0.467519 O\n0.783643 0.954635 0.689785 O\n0.216357 0.045365 0.310215 O\n0.045365 0.216357 0.810215 O\n0.954635 0.783643 0.189785 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Tb",
"Tl",
"W",
"O"
],
"chemical_system": "O-Tb-Tl-W",
"density": 8.520744512578197,
"density_atomic": 0.07168440643321929,
"volume": 334.80084713205014,
"volume_molar": 8.400907616651867,
"formula_full": "Tb2 Tl2 W4 O16",
"formula_reduced": "TbTl(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -205.15596271,
"energy_per_atom": -8.548165112916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.41196271,
"band_gap": 2.9699,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.402000Z",
"spacegroup": 15
},
{
"id": "mp-1112227",
"created_at": "2022-09-04T14:46:36.338785Z",
"structure_string": "K2 Nd1 Cu1 Cl6\n1.0\n0.000000 5.261519 5.261519\n5.261519 0.000000 5.261519\n5.261519 5.261519 0.000000\nK Nd Cu Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Cu\n0.258661 0.741339 0.741339 Cl\n0.741339 0.741339 0.258661 Cl\n0.741339 0.258661 0.258661 Cl\n0.741339 0.258661 0.741339 Cl\n0.258661 0.741339 0.258661 Cl\n0.258661 0.258661 0.741339 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Nd",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-K-Nd",
"density": 2.842675622095881,
"density_atomic": 0.03432705732273687,
"volume": 291.31538733372287,
"volume_molar": 17.543422680776,
"formula_full": "K2 Nd1 Cu1 Cl6",
"formula_reduced": "K2NdCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.00312755,
"energy_per_atom": -4.300312755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.31912755,
"band_gap": 2.4258000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.607000Z",
"spacegroup": 225
},
{
"id": "mp-1211114",
"created_at": "2022-09-04T14:46:36.357774Z",
"structure_string": "Lu12 Mn5 C15\n1.0\n0.000000 0.000000 -4.900681\n-5.141794 -8.905849 0.000000\n-5.141794 8.905849 0.000000\nLu Mn C\n12 5 15\ndirect\n0.500000 0.206692 0.206692 Lu\n0.500000 0.000000 0.793308 Lu\n0.500000 0.793308 0.000000 Lu\n0.000000 0.730838 0.185483 Lu\n0.000000 0.454646 0.269162 Lu\n0.000000 0.545354 0.814517 Lu\n0.000000 0.814517 0.545354 Lu\n0.000000 0.185483 0.730838 Lu\n0.000000 0.269162 0.454646 Lu\n0.500000 0.568729 0.568729 Lu\n0.500000 0.000000 0.431271 Lu\n0.500000 0.431271 0.000000 Lu\n0.000000 0.846852 0.846852 Mn\n0.000000 0.000000 0.153148 Mn\n0.000000 0.153148 0.000000 Mn\n0.500000 0.666667 0.333333 Mn\n0.500000 0.333333 0.666667 Mn\n0.000000 0.673310 0.673310 C\n0.000000 0.000000 0.326690 C\n0.000000 0.326690 0.000000 C\n0.000000 0.205533 0.205533 C\n0.000000 0.000000 0.794467 C\n0.000000 0.794467 0.000000 C\n0.000000 0.541492 0.541492 C\n0.000000 0.000000 0.458508 C\n0.000000 0.458508 0.000000 C\n0.500000 0.718341 0.191309 C\n0.500000 0.472968 0.281659 C\n0.500000 0.527032 0.808691 C\n0.500000 0.808691 0.527032 C\n0.500000 0.191309 0.718341 C\n0.500000 0.281659 0.472968 C\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Lu",
"Mn",
"C"
],
"chemical_system": "C-Lu-Mn",
"density": 9.450850148302607,
"density_atomic": 0.0712973762829652,
"volume": 448.8243701002169,
"volume_molar": 8.446511041443255,
"formula_full": "Lu12 Mn5 C15",
"formula_reduced": "Lu12(MnC3)5",
"formula_anonymous": "A5B12C15",
"energy": -251.04568838,
"energy_per_atom": -7.845177761875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.04568838,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4121672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.704000Z",
"spacegroup": 189
},
{
"id": "mp-1079075",
"created_at": "2022-09-04T14:46:36.369043Z",
"structure_string": "Y2 Ga4 Pd2\n1.0\n2.221554 -5.103492 0.000000\n2.221554 5.103492 0.000000\n0.000000 0.000000 6.619296\nY Ga Pd\n2 4 2\ndirect\n0.587856 0.412144 0.250000 Y\n0.412144 0.587856 0.750000 Y\n0.871751 0.128249 0.446518 Ga\n0.128249 0.871751 0.553482 Ga\n0.871751 0.128249 0.053482 Ga\n0.128249 0.871751 0.946518 Ga\n0.299609 0.700391 0.250000 Pd\n0.700391 0.299609 0.750000 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Y",
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd-Y",
"density": 7.4073337845636615,
"density_atomic": 0.0532995910168211,
"volume": 150.0949603436026,
"volume_molar": 11.29866223194741,
"formula_full": "Y2 Ga4 Pd2",
"formula_reduced": "YGa2Pd",
"formula_anonymous": "ABC2",
"energy": -41.86929908,
"energy_per_atom": -5.233662385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.86929908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.999000Z",
"spacegroup": 63
},
{
"id": "mp-1192207",
"created_at": "2022-09-04T14:46:36.389421Z",
"structure_string": "Ba2 H4 Br4 O14\n1.0\n-4.632890 -4.168107 -4.666689\n4.632890 -4.168107 4.666689\n-4.540203 4.168107 5.106491\nBa H Br O\n2 4 4 14\ndirect\n0.606052 0.856052 0.250000 Ba\n0.393948 0.143948 0.750000 Ba\n0.070724 0.291171 0.365156 H\n0.073985 0.794433 0.865156 H\n0.929276 0.708829 0.634844 H\n0.926015 0.205567 0.134844 H\n0.979470 0.670146 0.193278 Br\n0.523132 0.713808 0.693278 Br\n0.020530 0.329854 0.806722 Br\n0.476868 0.286192 0.306722 Br\n0.930368 0.180368 0.250000 O\n0.069632 0.819632 0.750000 O\n0.735579 0.597339 0.020102 O\n0.422764 0.784523 0.520102 O\n0.264421 0.402661 0.979898 O\n0.577236 0.215477 0.479898 O\n0.151697 0.758360 0.102456 O\n0.344097 0.450760 0.602456 O\n0.848303 0.241640 0.897544 O\n0.655903 0.549240 0.397544 O\n0.047189 0.886018 0.374874 O\n0.488856 0.827686 0.874874 O\n0.952811 0.113982 0.625126 O\n0.511144 0.172314 0.125126 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"H",
"Br",
"O"
],
"chemical_system": "Ba-Br-H-O",
"density": 3.652480440344174,
"density_atomic": 0.0641982603653781,
"volume": 373.8419057371081,
"volume_molar": 9.380535743064652,
"formula_full": "Ba2 H4 Br4 O14",
"formula_reduced": "BaH2Br2O7",
"formula_anonymous": "AB2C2D7",
"energy": -121.64343325000002,
"energy_per_atom": -5.068476385416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.02543325,
"band_gap": 4.1725,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008099,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.766000Z",
"spacegroup": 15
},
{
"id": "mp-1111726",
"created_at": "2022-09-04T14:46:36.929293Z",
"structure_string": "Rb2 Sc1 Ag1 Br6\n1.0\n0.000000 5.534647 5.534647\n5.534647 0.000000 5.534647\n5.534647 5.534647 0.000000\nRb Sc Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.759053 0.240947 0.240947 Br\n0.240947 0.240947 0.759053 Br\n0.240947 0.759053 0.759053 Br\n0.240947 0.759053 0.240947 Br\n0.759053 0.240947 0.759053 Br\n0.759053 0.759053 0.240947 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Sc",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Rb-Sc",
"density": 3.9333646844242662,
"density_atomic": 0.02949172828619528,
"volume": 339.07812736362683,
"volume_molar": 20.419762116209686,
"formula_full": "Rb2 Sc1 Ag1 Br6",
"formula_reduced": "Rb2ScAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.9533864,
"energy_per_atom": -3.89533864,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.7493864,
"band_gap": 2.8738,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.550000Z",
"spacegroup": 225
}
]
}