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=-energy_above_hull&page=1732",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=1730",
"results": [
{
"id": "mp-1216147",
"created_at": "2022-09-04T14:46:07.665373Z",
"structure_string": "Yb18 Zn9 Sb18\n1.0\n4.599298 0.000000 0.000000\n0.000000 12.431768 0.000000\n0.000000 0.105888 21.814843\nYb Zn Sb\n18 9 18\ndirect\n0.000000 0.068544 0.588296 Yb\n0.000000 0.932517 0.409949 Yb\n0.000000 0.437602 0.091972 Yb\n0.000000 0.567766 0.910399 Yb\n0.000000 0.126172 0.754506 Yb\n0.000000 0.877054 0.236369 Yb\n0.000000 0.377841 0.263686 Yb\n0.000000 0.621119 0.735313 Yb\n0.500000 0.301868 0.899381 Yb\n0.500000 0.712003 0.102471 Yb\n0.500000 0.211108 0.398694 Yb\n0.500000 0.788574 0.599760 Yb\n0.500000 0.499465 0.499809 Yb\n0.500000 0.994818 0.004089 Yb\n0.000000 0.368143 0.637033 Yb\n0.000000 0.633285 0.361388 Yb\n0.000000 0.130839 0.143736 Yb\n0.000000 0.854765 0.859807 Yb\n0.500000 0.382567 0.737876 Zn\n0.500000 0.616639 0.262425 Zn\n0.500000 0.114753 0.238501 Zn\n0.500000 0.874773 0.759612 Zn\n0.500000 0.224393 0.545584 Zn\n0.500000 0.775404 0.453193 Zn\n0.500000 0.282049 0.046329 Zn\n0.500000 0.725440 0.953468 Zn\n0.000000 0.109266 0.895501 Zn\n0.000000 0.375171 0.808069 Sb\n0.000000 0.620603 0.193936 Sb\n0.000000 0.120072 0.305517 Sb\n0.000000 0.883904 0.695465 Sb\n0.500000 0.041763 0.851444 Sb\n0.500000 0.957535 0.147004 Sb\n0.500000 0.457972 0.352666 Sb\n0.500000 0.541405 0.648225 Sb\n0.500000 0.191594 0.667450 Sb\n0.500000 0.809928 0.331176 Sb\n0.500000 0.308900 0.167379 Sb\n0.500000 0.687870 0.831013 Sb\n0.000000 0.195592 0.002315 Sb\n0.000000 0.807445 0.004411 Sb\n0.000000 0.307237 0.494351 Sb\n0.000000 0.692573 0.506010 Sb\n0.500000 0.999391 0.500577 Sb\n0.500000 0.500074 0.999545 Sb\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Yb",
"Zn",
"Sb"
],
"chemical_system": "Sb-Yb-Zn",
"density": 7.848060389706048,
"density_atomic": 0.03607746181817582,
"volume": 1247.3161284680234,
"volume_molar": 16.692251773005957,
"formula_full": "Yb18 Zn9 Sb18",
"formula_reduced": "Yb2ZnSb2",
"formula_anonymous": "AB2C2",
"energy": -152.99597494,
"energy_per_atom": -3.399910554222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.53997494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.497000Z",
"spacegroup": 6
},
{
"id": "mp-1222872",
"created_at": "2022-09-04T14:46:07.679955Z",
"structure_string": "Li2 Zr4 As3 P3 O24\n1.0\n-4.562936 -7.903237 0.000000\n9.125872 0.000000 0.000000\n4.562936 2.634413 7.546155\nLi Zr As P O\n2 4 3 3 24\ndirect\n0.512457 0.487543 0.537372 Li\n0.987543 0.012457 0.962628 Li\n0.363030 0.636970 0.089091 Zr\n0.852856 0.147144 0.558569 Zr\n0.647144 0.352856 0.941431 Zr\n0.136970 0.863030 0.410909 Zr\n0.250000 0.042670 0.750000 As\n0.542670 0.750000 0.750000 As\n0.957330 0.457330 0.750000 As\n0.456467 0.250000 0.250000 P\n0.043533 0.543533 0.250000 P\n0.750000 0.956467 0.250000 P\n0.593887 0.775522 0.261348 O\n0.442983 0.406113 0.261348 O\n0.224478 0.557017 0.261348 O\n0.742523 0.921656 0.756188 O\n0.935322 0.257477 0.756188 O\n0.078344 0.064678 0.756188 O\n0.421656 0.242523 0.743812 O\n0.564678 0.578344 0.743812 O\n0.757477 0.435322 0.743812 O\n0.275522 0.093887 0.238652 O\n0.057017 0.724478 0.238652 O\n0.906113 0.942983 0.238652 O\n0.309514 0.874509 0.936467 O\n0.501463 0.690486 0.936467 O\n0.125491 0.498537 0.936467 O\n0.609226 0.189887 0.416065 O\n0.996725 0.390774 0.416065 O\n0.810113 0.003275 0.416065 O\n0.689887 0.109226 0.083935 O\n0.503275 0.310113 0.083935 O\n0.890774 0.496725 0.083935 O\n0.374509 0.809514 0.563533 O\n0.998537 0.625491 0.563533 O\n0.190486 0.001463 0.563533 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Zr",
"As",
"P",
"O"
],
"chemical_system": "As-Li-O-P-Zr",
"density": 3.296465576259844,
"density_atomic": 0.06614505784893154,
"volume": 544.2583493119058,
"volume_molar": 9.104445526004294,
"formula_full": "Li2 Zr4 As3 P3 O24",
"formula_reduced": "Li2Zr4As3(PO8)3",
"formula_anonymous": "A2B3C3D4E24",
"energy": -288.47666592,
"energy_per_atom": -8.01324072,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.98866592,
"band_gap": 3.7145,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025746,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.738000Z",
"spacegroup": 155
},
{
"id": "mp-1041061",
"created_at": "2022-09-04T14:46:11.719487Z",
"structure_string": "Ca6 Mn12 O24\n1.0\n2.999548 5.839285 0.000000\n-2.999548 5.839285 0.000000\n0.000000 1.972665 15.423482\nCa Mn O\n6 12 24\ndirect\n0.171095 0.171095 0.953629 Ca\n0.502141 0.502141 0.620691 Ca\n0.497530 0.497530 0.000449 Ca\n0.835853 0.835853 0.283421 Ca\n0.166662 0.166662 0.714987 Ca\n0.496427 0.496427 0.375738 Ca\n0.170725 0.674387 0.833244 Mn\n0.669003 0.669003 0.824573 Mn\n0.499257 0.998432 0.499811 Mn\n0.674387 0.170725 0.833244 Mn\n0.837611 0.837611 0.664424 Mn\n0.997729 0.997729 0.499488 Mn\n0.834860 0.331295 0.168414 Mn\n0.998432 0.499257 0.499811 Mn\n0.331295 0.834860 0.168414 Mn\n0.162004 0.162004 0.336960 Mn\n0.325198 0.325198 0.172948 Mn\n0.829999 0.829999 0.048796 Mn\n0.357802 0.357802 0.904018 O\n0.495310 0.495310 0.761946 O\n0.352874 0.814274 0.890636 O\n0.814274 0.352874 0.890636 O\n0.556812 0.982185 0.753112 O\n0.690801 0.690801 0.576794 O\n0.982185 0.556812 0.753112 O\n0.848674 0.848674 0.910126 O\n0.694876 0.120639 0.576638 O\n0.824208 0.824208 0.430453 O\n0.976229 0.976229 0.756164 O\n0.120639 0.694876 0.576638 O\n0.874379 0.302649 0.424432 O\n0.025320 0.025320 0.245957 O\n0.302649 0.874379 0.424432 O\n0.174111 0.174111 0.569616 O\n0.156231 0.156231 0.099683 O\n0.021639 0.445188 0.250986 O\n0.308178 0.308178 0.424144 O\n0.445188 0.021639 0.250986 O\n0.168374 0.645464 0.103372 O\n0.506027 0.506027 0.233011 O\n0.645464 0.168374 0.103372 O\n0.651298 0.651298 0.091711 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.9453737790156596,
"density_atomic": 0.07773585419857804,
"volume": 540.2912263974102,
"volume_molar": 7.746928135138648,
"formula_full": "Ca6 Mn12 O24",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -340.86076625,
"energy_per_atom": -8.115732529761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.35676625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0014449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.254000Z",
"spacegroup": 8
},
{
"id": "mp-1223310",
"created_at": "2022-09-04T14:46:11.898461Z",
"structure_string": "K1 Nb1 O2 F1\n1.0\n4.047334 0.000000 0.000000\n0.000000 4.047334 0.000000\n0.000000 0.000000 4.340047\nK Nb O F\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Nb\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 F\n",
"nsites": 5,
"nelements": 4,
"elements": [
"K",
"Nb",
"O",
"F"
],
"chemical_system": "F-K-Nb-O",
"density": 4.274370196179917,
"density_atomic": 0.07032949208098577,
"volume": 71.0939301856809,
"volume_molar": 8.562753095195667,
"formula_full": "K1 Nb1 O2 F1",
"formula_reduced": "KNbO2F",
"formula_anonymous": "ABCD2",
"energy": -37.02511703,
"energy_per_atom": -7.405023406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.18911703,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4313887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.360000Z",
"spacegroup": 123
},
{
"id": "mp-744025",
"created_at": "2022-09-04T14:46:11.904882Z",
"structure_string": "Sr8 Mg3 Fe1 Mo4 O24\n1.0\n11.251058 -0.023556 0.021819\n5.619645 4.584206 -3.227697\n0.003690 0.063987 9.850300\nSr Mg Fe Mo O\n8 3 1 4 24\ndirect\n0.121434 0.248232 0.250007 Sr\n0.122216 0.757173 0.249171 Sr\n0.377784 0.242827 0.750829 Sr\n0.628827 0.251399 0.249994 Sr\n0.378566 0.751768 0.749993 Sr\n0.628464 0.741160 0.249470 Sr\n0.871536 0.258840 0.750530 Sr\n0.871173 0.748601 0.750006 Sr\n0.001280 0.997340 0.997413 Mg\n0.498720 0.002660 0.002587 Mg\n0.750000 0.000000 0.500000 Mg\n0.250000 0.000000 0.500000 Fe\n0.250000 0.500000 0.500000 Mo\n0.501132 0.497892 0.997772 Mo\n0.750000 0.500000 0.500000 Mo\n0.998868 0.502108 0.002228 Mo\n0.037783 0.218605 0.994812 O\n0.122590 0.254819 0.755042 O\n0.009280 0.706695 0.499938 O\n0.238964 0.297935 0.002970 O\n0.285956 0.218719 0.500113 O\n0.369460 0.261080 0.261230 O\n0.130540 0.738920 0.738770 O\n0.214044 0.781281 0.499887 O\n0.261036 0.702065 0.997030 O\n0.490720 0.293305 0.500062 O\n0.532456 0.229529 0.005415 O\n0.377410 0.745181 0.244958 O\n0.620635 0.259315 0.758932 O\n0.462217 0.781395 0.005188 O\n0.497029 0.718782 0.499968 O\n0.741857 0.292322 0.997238 O\n0.782157 0.225575 0.499107 O\n0.874588 0.249884 0.250675 O\n0.625412 0.750116 0.749325 O\n0.717843 0.774425 0.500893 O\n0.758143 0.707678 0.002762 O\n0.002971 0.281218 0.500032 O\n0.879365 0.740685 0.241068 O\n0.967544 0.770471 0.994585 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mg-Mo-O-Sr",
"density": 5.1841445947834925,
"density_atomic": 0.07817294715020642,
"volume": 511.6859662862842,
"volume_molar": 7.703612284731545,
"formula_full": "Sr8 Mg3 Fe1 Mo4 O24",
"formula_reduced": "Sr8Mg3Fe(MoO6)4",
"formula_anonymous": "AB3C4D8E24",
"energy": -300.15286583,
"energy_per_atom": -7.5038216457499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.60086583,
"band_gap": 1.8403,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0004813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.833000Z",
"spacegroup": 87
},
{
"id": "mp-766132",
"created_at": "2022-09-04T14:46:07.684945Z",
"structure_string": "Li8 Zr4 Fe4 P12 O48\n1.0\n8.790964 0.000000 0.000000\n0.000000 8.940658 0.000000\n0.000000 0.000000 12.378666\nLi Zr Fe P O\n8 4 4 12 48\ndirect\n0.965123 0.727050 0.822614 Li\n0.969039 0.783845 0.183556 Li\n0.030961 0.216155 0.683556 Li\n0.034877 0.272950 0.322614 Li\n0.469039 0.716155 0.683556 Li\n0.465123 0.772950 0.322614 Li\n0.534877 0.227050 0.822614 Li\n0.530961 0.283845 0.183556 Li\n0.998320 0.539595 0.614220 Zr\n0.001680 0.460405 0.114220 Zr\n0.498320 0.960405 0.114220 Zr\n0.501680 0.039595 0.614220 Zr\n0.996325 0.958973 0.389786 Fe\n0.003675 0.041027 0.889786 Fe\n0.496325 0.541027 0.889786 Fe\n0.503675 0.458973 0.389786 Fe\n0.792996 0.248818 0.494588 P\n0.849255 0.389418 0.852174 P\n0.859871 0.101747 0.148068 P\n0.150745 0.610582 0.352174 P\n0.140129 0.898253 0.648068 P\n0.207004 0.751182 0.994588 P\n0.292996 0.251182 0.994588 P\n0.349255 0.110582 0.352174 P\n0.359871 0.398253 0.648068 P\n0.640129 0.601747 0.148068 P\n0.650745 0.889418 0.852174 P\n0.707004 0.748818 0.494588 P\n0.803254 0.641515 0.564323 O\n0.805047 0.857445 0.429852 O\n0.825012 0.893749 0.843370 O\n0.817137 0.607311 0.156527 O\n0.898936 0.161872 0.417882 O\n0.898876 0.332758 0.576475 O\n0.907257 0.067710 0.031328 O\n0.899848 0.427778 0.968957 O\n0.912388 0.234253 0.819735 O\n0.918507 0.259982 0.182719 O\n0.919974 0.513201 0.778068 O\n0.924102 0.982948 0.225760 O\n0.075898 0.017052 0.725760 O\n0.080026 0.486799 0.278068 O\n0.087612 0.765747 0.319735 O\n0.081493 0.740018 0.682719 O\n0.100152 0.572222 0.468957 O\n0.092743 0.932290 0.531328 O\n0.101064 0.838128 0.917882 O\n0.101124 0.667242 0.076475 O\n0.174988 0.106251 0.343370 O\n0.182863 0.392689 0.656527 O\n0.194953 0.142555 0.929852 O\n0.196746 0.358485 0.064323 O\n0.305047 0.642555 0.929852 O\n0.303254 0.858485 0.064323 O\n0.325012 0.606251 0.343370 O\n0.317137 0.892689 0.656527 O\n0.398936 0.338128 0.917882 O\n0.398876 0.167242 0.076475 O\n0.399848 0.072222 0.468957 O\n0.407257 0.432290 0.531328 O\n0.418507 0.240018 0.682719 O\n0.412388 0.265747 0.319735 O\n0.424102 0.517052 0.725760 O\n0.419974 0.986799 0.278068 O\n0.580026 0.013201 0.778068 O\n0.575898 0.482948 0.225760 O\n0.587612 0.734253 0.819735 O\n0.581493 0.759982 0.182719 O\n0.592743 0.567710 0.031328 O\n0.600152 0.927778 0.968957 O\n0.601064 0.661872 0.417882 O\n0.601124 0.832758 0.576475 O\n0.682863 0.107311 0.156527 O\n0.674988 0.393749 0.843370 O\n0.696746 0.141515 0.564323 O\n0.694953 0.357445 0.429852 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Li",
"Zr",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Zr",
"density": 3.0439164346744354,
"density_atomic": 0.07811487879425698,
"volume": 972.9260439636954,
"volume_molar": 7.709338928709635,
"formula_full": "Li8 Zr4 Fe4 P12 O48",
"formula_reduced": "Li2ZrFe(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -600.24459709,
"energy_per_atom": -7.89795522486842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.24459709,
"band_gap": 2.4566,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0075829,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.557000Z",
"spacegroup": 33
},
{
"id": "mp-1216408",
"created_at": "2022-09-04T14:46:07.688034Z",
"structure_string": "Zr2 Ti3 Pb5 O15\n1.0\n3.114964 5.019009 0.000000\n-3.114964 5.019009 0.000000\n0.000000 4.651147 25.232244\nZr Ti Pb O\n2 3 5 15\ndirect\n0.939757 0.939757 0.584092 Zr\n0.337341 0.337341 0.377810 Zr\n0.732008 0.732008 0.176943 Ti\n0.130544 0.130544 0.981146 Ti\n0.535077 0.535077 0.784263 Ti\n0.242733 0.242733 0.536609 Pb\n0.640567 0.640567 0.329714 Pb\n0.042348 0.042348 0.135051 Pb\n0.442203 0.442203 0.938446 Pb\n0.844706 0.844706 0.743522 Pb\n0.919753 0.919753 0.659762 O\n0.321740 0.321740 0.453273 O\n0.724418 0.724418 0.246274 O\n0.120956 0.120956 0.050772 O\n0.520176 0.520176 0.854135 O\n0.717625 0.239104 0.758265 O\n0.123094 0.618660 0.555710 O\n0.520190 0.013530 0.350602 O\n0.913667 0.432448 0.152471 O\n0.312871 0.833384 0.955697 O\n0.239104 0.717625 0.758265 O\n0.618660 0.123094 0.555710 O\n0.013530 0.520190 0.350602 O\n0.432448 0.913667 0.152471 O\n0.833384 0.312871 0.955697 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Zr",
"Ti",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ti-Zr",
"density": 3.3718292613918277,
"density_atomic": 0.0316871464473509,
"volume": 788.9634379523009,
"volume_molar": 19.004995511369128,
"formula_full": "Zr2 Ti3 Pb5 O15",
"formula_reduced": "Zr2Ti3(PbO3)5",
"formula_anonymous": "A2B3C5D15",
"energy": -190.86368477,
"energy_per_atom": -7.6345473908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.55868477,
"band_gap": 2.6398,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.815000Z",
"spacegroup": 8
},
{
"id": "mp-1181515",
"created_at": "2022-09-04T14:46:11.723781Z",
"structure_string": "Dy4 Ge6 Rh7\n1.0\n-4.209278 4.209278 4.209278\n4.209278 -4.209278 4.209278\n4.209278 4.209278 -4.209278\nDy Ge Rh\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Dy\n0.000000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Dy\n0.679815 0.679815 0.000000 Ge\n0.320185 0.000000 0.320185 Ge\n0.000000 0.320185 0.320185 Ge\n0.320185 0.320185 0.000000 Ge\n0.679815 0.000000 0.679815 Ge\n0.000000 0.679815 0.679815 Ge\n0.750000 0.250000 0.500000 Rh\n0.750000 0.500000 0.250000 Rh\n0.500000 0.250000 0.750000 Rh\n0.250000 0.500000 0.750000 Rh\n0.250000 0.750000 0.500000 Rh\n0.500000 0.750000 0.250000 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Dy",
"Ge",
"Rh"
],
"chemical_system": "Dy-Ge-Rh",
"density": 10.053723708109318,
"density_atomic": 0.05698572809975373,
"volume": 298.3203087313623,
"volume_molar": 10.567805239687772,
"formula_full": "Dy4 Ge6 Rh7",
"formula_reduced": "Dy4Ge6Rh7",
"formula_anonymous": "A4B6C7",
"energy": -113.73080854,
"energy_per_atom": -6.6900475611764705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.73080854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.010499,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.182000Z",
"spacegroup": 229
},
{
"id": "mp-1214955",
"created_at": "2022-09-04T14:46:11.746639Z",
"structure_string": "Al22 N2 O34\n1.0\n2.827440 -4.897269 0.000000\n2.827440 4.897269 0.000000\n0.000000 0.000000 23.021542\nAl N O\n22 2 34\ndirect\n0.167336 0.334671 0.606196 Al\n0.832664 0.665329 0.393804 Al\n0.665329 0.832664 0.606196 Al\n0.832664 0.665329 0.106196 Al\n0.334671 0.167336 0.393804 Al\n0.167336 0.334671 0.893804 Al\n0.167336 0.832664 0.606196 Al\n0.334671 0.167336 0.106196 Al\n0.832664 0.167336 0.393804 Al\n0.665329 0.832664 0.893804 Al\n0.832664 0.167336 0.106196 Al\n0.167336 0.832664 0.893804 Al\n0.333333 0.666667 0.174714 Al\n0.666667 0.333333 0.825286 Al\n0.666667 0.333333 0.674714 Al\n0.333333 0.666667 0.325286 Al\n0.333333 0.666667 0.024587 Al\n0.666667 0.333333 0.975413 Al\n0.666667 0.333333 0.524587 Al\n0.333333 0.666667 0.475413 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n0.500137 0.000275 0.143538 O\n0.499863 0.999725 0.856462 O\n0.999725 0.499863 0.143538 O\n0.499863 0.999725 0.643538 O\n0.000275 0.500137 0.856462 O\n0.500137 0.000275 0.356462 O\n0.500137 0.499863 0.143538 O\n0.000275 0.500137 0.643538 O\n0.499863 0.500137 0.856462 O\n0.999725 0.499863 0.356462 O\n0.499863 0.500137 0.643538 O\n0.500137 0.499863 0.356462 O\n0.157151 0.314303 0.049130 O\n0.842849 0.685697 0.950870 O\n0.685697 0.842849 0.049130 O\n0.842849 0.685697 0.549130 O\n0.314303 0.157151 0.950870 O\n0.157151 0.314303 0.450870 O\n0.157151 0.842849 0.049130 O\n0.314303 0.157151 0.549130 O\n0.842849 0.157151 0.950870 O\n0.685697 0.842849 0.450870 O\n0.842849 0.157151 0.549130 O\n0.157151 0.842849 0.450870 O\n0.333333 0.666667 0.555301 O\n0.666667 0.333333 0.444699 O\n0.666667 0.333333 0.055301 O\n0.333333 0.666667 0.944699 O\n0.333333 0.666667 0.250000 O\n0.666667 0.333333 0.750000 O\n0.000000 0.000000 0.139951 O\n0.000000 0.000000 0.860049 O\n0.000000 0.000000 0.639951 O\n0.000000 0.000000 0.360049 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Al",
"N",
"O"
],
"chemical_system": "Al-N-O",
"density": 3.0358616318534697,
"density_atomic": 0.09097377801051189,
"volume": 637.5463487214764,
"volume_molar": 6.61964457418065,
"formula_full": "Al22 N2 O34",
"formula_reduced": "Al11NO17",
"formula_anonymous": "AB11C17",
"energy": -442.41471013,
"energy_per_atom": -7.627839829827586,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -419.05671013,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2508962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.225000Z",
"spacegroup": 194
},
{
"id": "mp-1517659",
"created_at": "2022-09-04T14:46:11.756940Z",
"structure_string": "Na1 Eu1 Dy1 Sb1 O6\n1.0\n-0.000000 -4.170639 -4.170639\n4.170639 0.000000 -4.170639\n4.170639 -4.170639 -0.000000\nNa Eu Dy Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n0.737306 0.262694 0.262694 O\n0.262694 0.737306 0.737306 O\n0.737306 0.262694 0.737306 O\n0.262694 0.737306 0.262694 O\n0.737306 0.737306 0.262694 O\n0.262694 0.262694 0.737306 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Eu",
"Dy",
"Sb",
"O"
],
"chemical_system": "Dy-Eu-Na-O-Sb",
"density": 6.354314614461686,
"density_atomic": 0.06892268760938197,
"volume": 145.0901052593133,
"volume_molar": 8.73753036754801,
"formula_full": "Na1 Eu1 Dy1 Sb1 O6",
"formula_reduced": "NaEuDySbO6",
"formula_anonymous": "ABCDE6",
"energy": -76.66543269,
"energy_per_atom": -7.666543269,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.54343269,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.800000Z",
"spacegroup": 216
},
{
"id": "mp-1191603",
"created_at": "2022-09-04T14:46:11.757931Z",
"structure_string": "Yb2 Cu3 Te4 Cl4 O12\n1.0\n-5.569398 0.000000 0.000000\n2.085711 7.849596 0.000000\n-0.328539 -1.659425 -9.577028\nYb Cu Te Cl O\n2 3 4 4 12\ndirect\n0.689500 0.829519 0.990140 Yb\n0.310500 0.170481 0.009860 Yb\n0.603641 0.596376 0.301046 Cu\n0.396359 0.403624 0.698954 Cu\n0.000000 0.500000 0.000000 Cu\n0.828013 0.163287 0.764694 Te\n0.171987 0.836713 0.235306 Te\n0.198142 0.757269 0.755922 Te\n0.801858 0.242731 0.244078 Te\n0.253260 0.545338 0.418706 Cl\n0.746740 0.454662 0.581294 Cl\n0.721445 0.856229 0.425242 Cl\n0.278555 0.143771 0.574758 Cl\n0.573908 0.050972 0.141512 O\n0.426092 0.949028 0.858488 O\n0.868150 0.645302 0.178961 O\n0.131850 0.354698 0.821039 O\n0.947420 0.019694 0.862739 O\n0.052580 0.980306 0.137261 O\n0.324857 0.694751 0.101504 O\n0.675143 0.305249 0.898496 O\n0.970300 0.674668 0.894630 O\n0.029700 0.325332 0.105370 O\n0.446798 0.635987 0.780592 O\n0.553202 0.364013 0.219408 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Yb",
"Cu",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-O-Te-Yb",
"density": 5.47686682442312,
"density_atomic": 0.059710910254809825,
"volume": 418.6839539594224,
"volume_molar": 10.085494818788005,
"formula_full": "Yb2 Cu3 Te4 Cl4 O12",
"formula_reduced": "Yb2Cu3Te4(ClO3)4",
"formula_anonymous": "A2B3C4D4E12",
"energy": -137.26905582,
"energy_per_atom": -5.4907622328,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.56905582,
"band_gap": 0.1878000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0005076,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.668000Z",
"spacegroup": 2
},
{
"id": "mp-1218887",
"created_at": "2022-09-04T14:46:11.770292Z",
"structure_string": "Sn1 Te1 Pb1 Se1\n1.0\n4.489664 0.000000 0.000000\n0.000000 4.489664 0.000000\n0.000000 0.000000 6.334665\nSn Te Pb Se\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Se\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Sn",
"Te",
"Pb",
"Se"
],
"chemical_system": "Pb-Se-Sn-Te",
"density": 6.924571569908935,
"density_atomic": 0.03132626792953344,
"volume": 127.68836712364715,
"volume_molar": 19.223933005828986,
"formula_full": "Sn1 Te1 Pb1 Se1",
"formula_reduced": "SnTePbSe",
"formula_anonymous": "ABCD",
"energy": -16.74954421,
"energy_per_atom": -4.1873860525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.85554421,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.255000Z",
"spacegroup": 123
}
]
}