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=decomposes_to&page=12184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12182",
"results": [
{
"id": "mp-1080326",
"created_at": "2022-09-04T14:47:14.154971Z",
"structure_string": "Ce4 Se8\n1.0\n3.987063 7.426815 0.000000\n-3.987063 7.426815 0.000000\n0.000000 6.283025 13.430014\nCe Se\n4 8\ndirect\n0.059340 0.315880 0.687491 Ce\n0.684120 0.940660 0.812509 Ce\n0.940660 0.684120 0.312509 Ce\n0.315880 0.059340 0.187491 Ce\n0.500000 0.000000 0.000000 Se\n0.000000 0.500000 0.500000 Se\n0.188456 0.432215 0.189332 Se\n0.567785 0.811544 0.310668 Se\n0.811544 0.567785 0.810668 Se\n0.432215 0.188456 0.689332 Se\n0.992011 0.007989 0.750000 Se\n0.007989 0.992011 0.250000 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.488947005904374,
"density_atomic": 0.01508756246116224,
"volume": 795.357104959127,
"volume_molar": 39.91460367108297,
"formula_full": "Ce4 Se8",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -68.52178479999999,
"energy_per_atom": -5.710148733333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.7457848,
"band_gap": 1.0191,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.174000Z",
"spacegroup": 15
},
{
"id": "mp-1194313",
"created_at": "2022-09-04T14:47:14.162395Z",
"structure_string": "Hf2 Ni21 B6\n1.0\n0.000000 5.290032 5.290032\n5.290032 0.000000 5.290032\n5.290032 5.290032 0.000000\nHf Ni B\n2 21 6\ndirect\n0.750000 0.750000 0.750000 Hf\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Ni\n0.613955 0.613955 0.158134 Ni\n0.613955 0.158134 0.613955 Ni\n0.158134 0.613955 0.613955 Ni\n0.613955 0.613955 0.613955 Ni\n0.386045 0.386045 0.841866 Ni\n0.386045 0.841866 0.386045 Ni\n0.841866 0.386045 0.386045 Ni\n0.386045 0.386045 0.386045 Ni\n0.000000 0.000000 0.339468 Ni\n0.660532 0.000000 0.339468 Ni\n0.000000 0.660532 0.339468 Ni\n0.660532 0.339468 0.000000 Ni\n0.000000 0.339468 0.000000 Ni\n0.000000 0.339468 0.660532 Ni\n0.339468 0.660532 0.000000 Ni\n0.339468 0.000000 0.660532 Ni\n0.339468 0.000000 0.000000 Ni\n0.000000 0.000000 0.660532 Ni\n0.000000 0.660532 0.000000 Ni\n0.660532 0.000000 0.000000 Ni\n0.732516 0.732516 0.267484 B\n0.267484 0.732516 0.267484 B\n0.732516 0.267484 0.267484 B\n0.267484 0.267484 0.732516 B\n0.732516 0.267484 0.732516 B\n0.267484 0.732516 0.732516 B\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Hf",
"Ni",
"B"
],
"chemical_system": "B-Hf-Ni",
"density": 9.27869006669979,
"density_atomic": 0.09794744344182155,
"volume": 296.0771509797018,
"volume_molar": 6.148338893170814,
"formula_full": "Hf2 Ni21 B6",
"formula_reduced": "Hf2(Ni7B2)3",
"formula_anonymous": "A2B6C21",
"energy": -194.56056321,
"energy_per_atom": -6.708984938275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.56056321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3521666,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.916000Z",
"spacegroup": 225
},
{
"id": "mp-557375",
"created_at": "2022-09-04T14:47:14.164177Z",
"structure_string": "Na3 Li3 C3 O9\n1.0\n4.198726 -7.272408 0.000000\n4.198726 7.272408 0.000000\n0.000000 0.000000 3.339795\nNa Li C O\n3 3 3 9\ndirect\n0.320700 0.292128 0.500000 Na\n0.707872 0.028572 0.500000 Na\n0.971428 0.679300 0.500000 Na\n0.342170 0.966924 0.000000 Li\n0.624754 0.657830 0.000000 Li\n0.033076 0.375246 0.000000 Li\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.000000 C\n0.333333 0.666667 0.500000 C\n0.488173 0.235487 0.000000 O\n0.764513 0.252686 0.000000 O\n0.747314 0.511827 0.000000 O\n0.821213 0.909855 0.000000 O\n0.090145 0.911358 0.000000 O\n0.462755 0.623613 0.500000 O\n0.160858 0.537245 0.500000 O\n0.376387 0.839142 0.500000 O\n0.088642 0.178787 0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Li",
"C",
"O"
],
"chemical_system": "C-Li-Na-O",
"density": 2.1967268700741447,
"density_atomic": 0.08825248213609437,
"volume": 203.96026904084303,
"volume_molar": 6.823763608952372,
"formula_full": "Na3 Li3 C3 O9",
"formula_reduced": "NaLiCO3",
"formula_anonymous": "ABCD3",
"energy": -120.96038994,
"energy_per_atom": -6.720021663333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.77738994,
"band_gap": 4.4204,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.146000Z",
"spacegroup": 174
},
{
"id": "mp-1093638",
"created_at": "2022-09-04T14:47:14.322011Z",
"structure_string": "Zr2 Tc1 Mo1\n1.0\n-4.717041 5.613669 8.003516\n4.717041 -5.613669 8.003516\n4.717041 5.613669 -8.003516\nZr Tc Mo\n2 1 1\ndirect\n0.000000 0.254761 0.254761 Zr\n0.000000 0.745239 0.745239 Zr\n0.000000 0.500000 0.500000 Tc\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Tc",
"Mo"
],
"chemical_system": "Mo-Tc-Zr",
"density": 0.7372717692086417,
"density_atomic": 0.00471848664046997,
"volume": 847.7294320794332,
"volume_molar": 127.62864915943014,
"formula_full": "Zr2 Tc1 Mo1",
"formula_reduced": "Zr2TcMo",
"formula_anonymous": "ABC2",
"energy": -23.00442292,
"energy_per_atom": -5.75110573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.00442292,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3366926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.567000Z",
"spacegroup": 71
},
{
"id": "mp-581665",
"created_at": "2022-09-04T14:47:16.231031Z",
"structure_string": "Ca2 In4\n1.0\n2.733717 -4.734937 0.000000\n2.733717 4.734937 0.000000\n0.000000 0.000000 7.829747\nCa In\n2 4\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.554078 In\n0.333333 0.666667 0.445922 In\n0.333333 0.666667 0.054078 In\n0.666667 0.333333 0.945922 In\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"In"
],
"chemical_system": "Ca-In",
"density": 4.419133278640548,
"density_atomic": 0.02960095803373623,
"volume": 202.69614223843013,
"volume_molar": 20.344411667813464,
"formula_full": "Ca2 In4",
"formula_reduced": "CaIn2",
"formula_anonymous": "AB2",
"energy": -15.064301240000002,
"energy_per_atom": -2.5107168733333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.064301240000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011268,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.415000Z",
"spacegroup": 194
},
{
"id": "mp-1221031",
"created_at": "2022-09-04T14:47:13.942587Z",
"structure_string": "Na1 Nd9 Si6 O26\n1.0\n4.826165 -8.359163 0.000000\n4.826165 8.359163 0.000000\n0.000000 0.000000 7.106372\nNa Nd Si O\n1 9 6 26\ndirect\n0.666667 0.333333 0.494843 Na\n0.000000 0.000000 0.999182 Nd\n0.000000 0.000000 0.499496 Nd\n0.666667 0.333333 0.997933 Nd\n0.573477 0.673275 0.747812 Nd\n0.326725 0.900202 0.747812 Nd\n0.099798 0.426523 0.747812 Nd\n0.088512 0.655536 0.251453 Nd\n0.344464 0.432976 0.251453 Nd\n0.567024 0.911488 0.251453 Nd\n0.363354 0.295003 0.750220 Si\n0.704997 0.068350 0.750220 Si\n0.931650 0.636646 0.750220 Si\n0.303708 0.036240 0.247082 Si\n0.963760 0.267468 0.247082 Si\n0.732532 0.696292 0.247082 Si\n0.411462 0.419105 0.571632 O\n0.580895 0.992357 0.571632 O\n0.007643 0.588538 0.571632 O\n0.231789 0.914373 0.063393 O\n0.085627 0.317415 0.063393 O\n0.682585 0.768211 0.063393 O\n0.238206 0.919114 0.434655 O\n0.080886 0.319092 0.434655 O\n0.680908 0.761794 0.434655 O\n0.424127 0.414506 0.936022 O\n0.585494 0.009622 0.936022 O\n0.990378 0.575873 0.936022 O\n0.167111 0.175362 0.749274 O\n0.824638 0.991749 0.749274 O\n0.008251 0.832889 0.749274 O\n0.496034 0.144984 0.239857 O\n0.855016 0.351050 0.239857 O\n0.648950 0.503966 0.239857 O\n0.333333 0.666667 0.756417 O\n0.333333 0.666667 0.251128 O\n0.454919 0.191977 0.759166 O\n0.808023 0.262942 0.759166 O\n0.737058 0.545081 0.759166 O\n0.205739 0.136511 0.249759 O\n0.863489 0.069228 0.249759 O\n0.930772 0.794261 0.249759 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Na",
"Nd",
"Si",
"O"
],
"chemical_system": "Na-Nd-O-Si",
"density": 5.518903501930912,
"density_atomic": 0.07324979223124257,
"volume": 573.3804659460334,
"volume_molar": 8.221375892765238,
"formula_full": "Na1 Nd9 Si6 O26",
"formula_reduced": "NaNd9(Si3O13)2",
"formula_anonymous": "AB6C9D26",
"energy": -358.04596421,
"energy_per_atom": -8.524903909761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.18396421000006,
"band_gap": 4.4314,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.407000Z",
"spacegroup": 143
},
{
"id": "mp-1247577",
"created_at": "2022-09-04T14:47:13.948618Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O88\n1.0\n10.916344 -0.006803 -0.082971\n-0.008357 15.626199 -0.025841\n-0.080999 -0.018744 10.880479\nSr Ca Ti Mn O\n4 28 4 28 88\ndirect\n0.998883 0.111354 0.503830 Sr\n0.501428 0.387500 0.998631 Sr\n0.242840 0.388077 0.256113 Sr\n0.230982 0.119524 0.250694 Sr\n0.988926 0.114819 0.008861 Ca\n0.017161 0.627431 0.499363 Ca\n0.016453 0.626220 0.994723 Ca\n0.539447 0.127284 0.480984 Ca\n0.549090 0.123963 0.984036 Ca\n0.522176 0.625306 0.499449 Ca\n0.522078 0.624022 0.998733 Ca\n0.495076 0.394566 0.500338 Ca\n0.494835 0.856103 0.003683 Ca\n0.495954 0.855660 0.497115 Ca\n0.966272 0.389005 0.998372 Ca\n0.964461 0.391781 0.502727 Ca\n0.967704 0.865305 0.004414 Ca\n0.969080 0.869848 0.515596 Ca\n0.234637 0.400798 0.746910 Ca\n0.229036 0.860140 0.260097 Ca\n0.226163 0.867923 0.747953 Ca\n0.739856 0.393925 0.250936 Ca\n0.734506 0.389079 0.750649 Ca\n0.733548 0.860151 0.250861 Ca\n0.738913 0.860696 0.749898 Ca\n0.222669 0.108644 0.727703 Ca\n0.271264 0.627335 0.260047 Ca\n0.271169 0.629108 0.756916 Ca\n0.773394 0.114790 0.245780 Ca\n0.782477 0.121776 0.756181 Ca\n0.766942 0.626253 0.253694 Ca\n0.768937 0.624929 0.755720 Ca\n0.987683 0.983380 0.260706 Ti\n0.230809 0.988741 0.013052 Ti\n0.263259 0.232949 0.934834 Ti\n0.980867 0.255987 0.273884 Ti\n0.993052 0.992197 0.756726 Mn\n0.001963 0.504100 0.249555 Mn\n0.000319 0.504121 0.749519 Mn\n0.506831 0.989757 0.232388 Mn\n0.508245 0.983547 0.735858 Mn\n0.499521 0.506924 0.250276 Mn\n0.497663 0.505656 0.750683 Mn\n0.244628 0.992820 0.510577 Mn\n0.249205 0.510675 0.004590 Mn\n0.250176 0.505781 0.504598 Mn\n0.746770 0.994382 0.991458 Mn\n0.739427 0.997493 0.498840 Mn\n0.750943 0.504762 0.001675 Mn\n0.748413 0.505470 0.501603 Mn\n0.269909 0.245291 0.471822 Mn\n0.250024 0.749958 0.005235 Mn\n0.251622 0.749558 0.505906 Mn\n0.757607 0.250569 0.003059 Mn\n0.745858 0.252566 0.506238 Mn\n0.750139 0.746105 0.001091 Mn\n0.750560 0.746982 0.502476 Mn\n0.992019 0.258058 0.757296 Mn\n0.000480 0.744772 0.251864 Mn\n0.002517 0.748057 0.753294 Mn\n0.527592 0.257848 0.257508 Mn\n0.516372 0.253647 0.749187 Mn\n0.499480 0.747003 0.253272 Mn\n0.499665 0.746558 0.754244 Mn\n0.109680 0.776800 0.106637 O\n0.108659 0.773954 0.606580 O\n0.591212 0.250943 0.097766 O\n0.582888 0.258368 0.581721 O\n0.611399 0.763925 0.113295 O\n0.609218 0.765905 0.616443 O\n0.405790 0.208409 0.353644 O\n0.397621 0.182791 0.854347 O\n0.395060 0.728726 0.399499 O\n0.396794 0.728690 0.901989 O\n0.902526 0.243079 0.417695 O\n0.914023 0.241403 0.921970 O\n0.893714 0.729110 0.392667 O\n0.894587 0.729922 0.894161 O\n0.146226 0.249124 0.330195 O\n0.173936 0.251372 0.790964 O\n0.148741 0.733524 0.354450 O\n0.149052 0.733008 0.855496 O\n0.662174 0.218318 0.350100 O\n0.659803 0.226286 0.856756 O\n0.642038 0.728486 0.359122 O\n0.643636 0.725637 0.859367 O\n0.357435 0.774037 0.146000 O\n0.357106 0.771146 0.649921 O\n0.853894 0.273429 0.154624 O\n0.847618 0.277912 0.651527 O\n0.859377 0.768430 0.142956 O\n0.861696 0.769191 0.643463 O\n0.360683 0.490036 0.139500 O\n0.354248 0.495439 0.645976 O\n0.358313 0.015034 0.130212 O\n0.348678 0.991490 0.666688 O\n0.861786 0.483423 0.141368 O\n0.858001 0.482208 0.643079 O\n0.854909 0.977292 0.142589 O\n0.847077 0.977418 0.644228 O\n0.138956 0.003938 0.364497 O\n0.147845 0.020020 0.869992 O\n0.145133 0.520753 0.355682 O\n0.146798 0.519515 0.854871 O\n0.630173 0.028922 0.347909 O\n0.633647 0.027560 0.842076 O\n0.642505 0.522653 0.359563 O\n0.641067 0.517975 0.859593 O\n0.391916 0.518512 0.396103 O\n0.389818 0.517644 0.893692 O\n0.880039 0.009689 0.388241 O\n0.890766 0.013604 0.893859 O\n0.894647 0.519688 0.393109 O\n0.894835 0.518042 0.892572 O\n0.107595 0.478978 0.104541 O\n0.105651 0.480433 0.606075 O\n0.104237 0.974794 0.115750 O\n0.099938 0.982239 0.622267 O\n0.616732 0.490005 0.116589 O\n0.609000 0.488077 0.612049 O\n0.599950 0.988928 0.080692 O\n0.583859 0.990978 0.579343 O\n0.002888 0.380423 0.283210 O\n0.014453 0.379660 0.785835 O\n0.999939 0.868524 0.292241 O\n0.007759 0.869549 0.793744 O\n0.500264 0.379084 0.277425 O\n0.488757 0.378400 0.766920 O\n0.505556 0.870870 0.284129 O\n0.513601 0.870180 0.794424 O\n0.487797 0.626483 0.212967 O\n0.489555 0.627718 0.713991 O\n0.992240 0.130778 0.227793 O\n0.998510 0.135098 0.726310 O\n0.991501 0.625521 0.208892 O\n0.991027 0.625096 0.713201 O\n0.202533 0.150418 0.032459 O\n0.248746 0.122866 0.520219 O\n0.233631 0.633773 0.044362 O\n0.234334 0.629596 0.540660 O\n0.758891 0.123646 0.032700 O\n0.749081 0.123534 0.541034 O\n0.746652 0.624964 0.037198 O\n0.744469 0.626236 0.540337 O\n0.276866 0.367258 0.497966 O\n0.283087 0.334216 0.009691 O\n0.280493 0.878265 0.467654 O\n0.275566 0.882210 0.964704 O\n0.745244 0.379092 0.465829 O\n0.748478 0.376610 0.968532 O\n0.744914 0.872549 0.465610 O\n0.748939 0.870856 0.963332 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.125056069368553,
"density_atomic": 0.08190133328529219,
"volume": 1855.8916430643274,
"volume_molar": 7.352921519632274,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O88",
"formula_reduced": "SrCa7TiMn7O22",
"formula_anonymous": "ABC7D7E22",
"energy": -1188.08221539,
"energy_per_atom": -7.816330364407896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1080.92221539,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 100.0003971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.398000Z",
"spacegroup": 1
},
{
"id": "mp-972217",
"created_at": "2022-09-04T14:47:13.954809Z",
"structure_string": "Ti2 Cu1 Tc1\n1.0\n0.000000 3.089415 3.089415\n3.089415 0.000000 3.089415\n3.089415 3.089415 0.000000\nTi Cu Tc\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Cu",
"Tc"
],
"chemical_system": "Cu-Tc-Ti",
"density": 7.244299155730382,
"density_atomic": 0.06782678675129634,
"volume": 58.97375051345109,
"volume_molar": 8.878705668428118,
"formula_full": "Ti2 Cu1 Tc1",
"formula_reduced": "Ti2CuTc",
"formula_anonymous": "ABC2",
"energy": -31.48833911,
"energy_per_atom": -7.8720847775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.48833911,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.062000Z",
"spacegroup": 225
},
{
"id": "mp-1181748",
"created_at": "2022-09-04T14:47:13.958293Z",
"structure_string": "Co6 Ag9 Sb3 O18\n1.0\n2.722991 -4.716358 0.000000\n2.722991 4.716358 0.000000\n0.000000 0.000000 18.973494\nCo Ag Sb O\n6 9 3 18\ndirect\n0.107289 0.892711 0.333333 Co\n0.107289 0.214578 0.666667 Co\n0.785422 0.892711 0.000000 Co\n0.774144 0.225856 0.333333 Co\n0.774144 0.548287 0.666667 Co\n0.451713 0.225856 0.000000 Co\n0.445601 0.222800 0.500000 Ag\n0.777200 0.222800 0.833333 Ag\n0.777200 0.554399 0.166667 Ag\n0.116770 0.558385 0.500000 Ag\n0.441615 0.558385 0.833333 Ag\n0.441615 0.883230 0.166667 Ag\n0.763073 0.881536 0.500000 Ag\n0.118464 0.881536 0.833333 Ag\n0.118464 0.236927 0.166667 Ag\n0.439680 0.560320 0.333333 Sb\n0.439680 0.879360 0.666667 Sb\n0.120640 0.560320 0.000000 Sb\n0.760513 0.559729 0.278827 O\n0.440271 0.200784 0.612160 O\n0.799216 0.239487 0.945494 O\n0.760513 0.200784 0.721173 O\n0.440271 0.239487 0.387840 O\n0.799216 0.559729 0.054506 O\n0.437027 0.877046 0.278037 O\n0.122954 0.559981 0.611370 O\n0.440019 0.562973 0.944704 O\n0.437027 0.559981 0.721963 O\n0.122954 0.562973 0.388630 O\n0.440019 0.877046 0.055296 O\n0.118135 0.240888 0.278754 O\n0.759112 0.877247 0.612087 O\n0.122753 0.881865 0.945420 O\n0.118135 0.877247 0.721246 O\n0.759112 0.881865 0.387913 O\n0.122753 0.240888 0.054580 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Co",
"Ag",
"Sb",
"O"
],
"chemical_system": "Ag-Co-O-Sb",
"density": 6.738687494028776,
"density_atomic": 0.07387070122929872,
"volume": 487.33800276586004,
"volume_molar": 8.152272362092441,
"formula_full": "Co6 Ag9 Sb3 O18",
"formula_reduced": "Co2Ag3SbO6",
"formula_anonymous": "AB2C3D6",
"energy": -211.83482645,
"energy_per_atom": -5.884300734722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.64082645,
"band_gap": 0.3795000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0519573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.642000Z",
"spacegroup": 151
},
{
"id": "mp-753790",
"created_at": "2022-09-04T14:47:13.974346Z",
"structure_string": "Hf4 Fe4 O12\n1.0\n5.037946 0.000000 0.000000\n0.000000 5.330404 0.000000\n0.000000 0.000000 8.777200\nHf Fe O\n4 4 12\ndirect\n0.044528 0.429565 0.250000 Hf\n0.455472 0.929565 0.250000 Hf\n0.544528 0.070435 0.750000 Hf\n0.955472 0.570435 0.750000 Hf\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.177776 0.905780 0.750000 O\n0.194896 0.700775 0.100769 O\n0.194896 0.700775 0.399231 O\n0.305104 0.200775 0.100769 O\n0.305104 0.200775 0.399231 O\n0.322224 0.405780 0.750000 O\n0.677776 0.594220 0.250000 O\n0.694896 0.799225 0.600769 O\n0.694896 0.799225 0.899231 O\n0.805104 0.299225 0.600769 O\n0.805104 0.299225 0.899231 O\n0.822224 0.094220 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Hf",
"Fe",
"O"
],
"chemical_system": "Fe-Hf-O",
"density": 7.956121570460496,
"density_atomic": 0.08485166465995325,
"volume": 235.705452334387,
"volume_molar": 7.097257059285746,
"formula_full": "Hf4 Fe4 O12",
"formula_reduced": "HfFeO3",
"formula_anonymous": "ABC3",
"energy": -191.25040893,
"energy_per_atom": -9.562520446499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.98240893000002,
"band_gap": 1.8282000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9995505,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.183000Z",
"spacegroup": 62
},
{
"id": "mp-997033",
"created_at": "2022-09-04T14:47:13.978373Z",
"structure_string": "Au2 Br2 O4\n1.0\n3.754942 -5.634205 0.000000\n3.754942 5.634205 0.000000\n0.000000 0.000000 4.200301\nAu Br O\n2 2 4\ndirect\n0.262888 0.262888 0.500000 Au\n0.737112 0.737112 0.000000 Au\n0.365334 0.634666 0.250000 Br\n0.634666 0.365334 0.750000 Br\n0.013388 0.814873 0.715391 O\n0.185127 0.986612 0.784609 O\n0.814873 0.013388 0.284609 O\n0.986612 0.185127 0.215391 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Au",
"Br",
"O"
],
"chemical_system": "Au-Br-O",
"density": 5.771751796010985,
"density_atomic": 0.04501359506370823,
"volume": 177.72408510534459,
"volume_molar": 13.378493211832557,
"formula_full": "Au2 Br2 O4",
"formula_reduced": "AuBrO2",
"formula_anonymous": "ABC2",
"energy": -31.31672716,
"energy_per_atom": -3.914590895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.60472716,
"band_gap": 0.7129,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.575000Z",
"spacegroup": 20
},
{
"id": "mp-1211248",
"created_at": "2022-09-04T14:47:13.984221Z",
"structure_string": "Li12 Tm12 Te8 O48\n1.0\n-6.154119 6.154119 6.154119\n6.154119 -6.154119 6.154119\n6.154119 6.154119 -6.154119\nLi Tm Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.375000 0.125000 Tm\n0.750000 0.625000 0.875000 Tm\n0.750000 0.125000 0.375000 Tm\n0.125000 0.250000 0.375000 Tm\n0.375000 0.750000 0.125000 Tm\n0.250000 0.875000 0.625000 Tm\n0.875000 0.750000 0.625000 Tm\n0.625000 0.250000 0.875000 Tm\n0.375000 0.125000 0.250000 Tm\n0.625000 0.875000 0.750000 Tm\n0.125000 0.375000 0.750000 Tm\n0.875000 0.625000 0.250000 Tm\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.471049 0.377219 0.299016 O\n0.528951 0.622781 0.700984 O\n0.578203 0.172033 0.200984 O\n0.921797 0.122781 0.593830 O\n0.299016 0.471049 0.377219 O\n0.327967 0.921797 0.299016 O\n0.421797 0.827967 0.799016 O\n0.078203 0.877219 0.406170 O\n0.700984 0.528951 0.622781 O\n0.672033 0.078203 0.700984 O\n0.028951 0.327967 0.906170 O\n0.200984 0.578203 0.172033 O\n0.122781 0.028951 0.200984 O\n0.971049 0.672033 0.093830 O\n0.799016 0.421797 0.827967 O\n0.877219 0.971049 0.799016 O\n0.593830 0.921797 0.122781 O\n0.172033 0.471049 0.593830 O\n0.406170 0.078203 0.877219 O\n0.827967 0.528951 0.406170 O\n0.906170 0.028951 0.327967 O\n0.377219 0.578203 0.906170 O\n0.093830 0.971049 0.672033 O\n0.622781 0.421797 0.093830 O\n0.377219 0.299016 0.471049 O\n0.578203 0.906170 0.377219 O\n0.622781 0.700984 0.528951 O\n0.421797 0.093830 0.622781 O\n0.122781 0.593830 0.921797 O\n0.028951 0.200984 0.122781 O\n0.877219 0.406170 0.078203 O\n0.971049 0.799016 0.877219 O\n0.327967 0.906170 0.028951 O\n0.921797 0.299016 0.327967 O\n0.672033 0.093830 0.971049 O\n0.078203 0.700984 0.672033 O\n0.172033 0.200984 0.578203 O\n0.471049 0.593830 0.172033 O\n0.827967 0.799016 0.421797 O\n0.528951 0.406170 0.827967 O\n0.299016 0.327967 0.921797 O\n0.700984 0.672033 0.078203 O\n0.200984 0.122781 0.028951 O\n0.799016 0.877219 0.971049 O\n0.906170 0.377219 0.578203 O\n0.093830 0.622781 0.421797 O\n0.593830 0.172033 0.471049 O\n0.406170 0.827967 0.528951 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Tm",
"Te",
"O"
],
"chemical_system": "Li-O-Te-Tm",
"density": 6.945046526015191,
"density_atomic": 0.08580889833784938,
"volume": 932.3042429122162,
"volume_molar": 7.018084227453248,
"formula_full": "Li12 Tm12 Te8 O48",
"formula_reduced": "Li3Tm3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -562.66528164,
"energy_per_atom": -7.0333160205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.68928164,
"band_gap": 3.1382,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0382388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.197000Z",
"spacegroup": 230
}
]
}