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=12184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12182",
"results": [
{
"id": "mp-1173735",
"created_at": "2022-09-04T14:43:53.284618Z",
"structure_string": "Na2 Co4 H6 Se4 O20\n1.0\n-0.000448 -6.523337 0.000618\n-4.065018 3.261958 -5.730123\n8.175086 0.001122 -3.862363\nNa Co H Se O\n2 4 6 4 20\ndirect\n0.252049 0.504072 0.746800 Na\n0.752029 0.504058 0.246791 Na\n0.249671 0.005914 0.249965 Co\n0.256463 0.005950 0.749933 Co\n0.749847 0.006048 0.749956 Co\n0.756149 0.006019 0.249827 Co\n0.109948 0.219517 0.422143 H\n0.609668 0.219486 0.921983 H\n0.387692 0.776027 0.078233 H\n0.888051 0.776231 0.578240 H\n0.492937 0.986325 0.009331 H\n0.993262 0.986530 0.509287 H\n0.148928 0.297629 0.054411 Se\n0.648924 0.297631 0.554338 Se\n0.355308 0.710551 0.438300 Se\n0.855358 0.710646 0.938377 Se\n0.075834 0.151275 0.881220 O\n0.575631 0.151141 0.381182 O\n0.430836 0.861881 0.608771 O\n0.931152 0.862014 0.108850 O\n0.039637 0.078964 0.385663 O\n0.539200 0.078935 0.885564 O\n0.459126 0.918772 0.109394 O\n0.959486 0.918944 0.609493 O\n0.260232 0.520684 0.020485 O\n0.760470 0.520670 0.520398 O\n0.244558 0.488996 0.474297 O\n0.744332 0.489099 0.974392 O\n0.413475 0.251817 0.648002 O\n0.913336 0.251660 0.148044 O\n0.838624 0.251826 0.648092 O\n0.338659 0.252020 0.148284 O\n0.088892 0.754073 0.842682 O\n0.589062 0.754264 0.342728 O\n0.665142 0.754345 0.842889 O\n0.165031 0.753990 0.342654 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Na",
"Co",
"H",
"Se",
"O"
],
"chemical_system": "Co-H-Na-O-Se",
"density": 3.7590466381089658,
"density_atomic": 0.08823743098207336,
"volume": 407.99011937817966,
"volume_molar": 6.824927576623893,
"formula_full": "Na2 Co4 H6 Se4 O20",
"formula_reduced": "NaCo2H3(SeO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -213.89503019,
"energy_per_atom": -5.941528616388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.60303019,
"band_gap": 2.3657000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.162000Z",
"spacegroup": 8
},
{
"id": "mp-1521062",
"created_at": "2022-09-04T14:43:53.288932Z",
"structure_string": "Sr1 Eu1 Zr1 Mn1 O6\n1.0\n0.000000 -4.027273 -4.027273\n4.027273 0.000000 -4.027273\n4.027273 -4.027273 -0.000000\nSr Eu Zr Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Zr\n-0.000000 0.000000 -0.000000 Mn\n0.759045 0.240955 0.240955 O\n0.240955 0.759045 0.759045 O\n0.759045 0.240955 0.759045 O\n0.240955 0.759045 0.240955 O\n0.759045 0.759045 0.240955 O\n0.240955 0.240955 0.759045 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Eu",
"Zr",
"Mn",
"O"
],
"chemical_system": "Eu-Mn-O-Sr-Zr",
"density": 6.123515237576474,
"density_atomic": 0.07654851903164596,
"volume": 130.6361001689124,
"volume_molar": 7.867089835546504,
"formula_full": "Sr1 Eu1 Zr1 Mn1 O6",
"formula_reduced": "SrEuZrMnO6",
"formula_anonymous": "ABCDE6",
"energy": -90.04794256,
"energy_per_atom": -9.004794256,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.25794256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.922000Z",
"spacegroup": 216
},
{
"id": "mp-766541",
"created_at": "2022-09-04T14:43:53.296886Z",
"structure_string": "P10 W8 O48\n1.0\n4.258983 8.601900 0.000000\n-4.258983 8.601900 0.000000\n0.000000 7.519648 13.464909\nP W O\n10 8 48\ndirect\n0.816720 0.163422 0.895463 P\n0.839457 0.180656 0.602655 P\n0.246958 0.264157 0.039870 P\n0.264157 0.246958 0.539870 P\n0.598597 0.402210 0.249635 P\n0.402210 0.598597 0.749635 P\n0.739134 0.749950 0.460149 P\n0.749950 0.739134 0.960149 P\n0.180656 0.839457 0.102655 P\n0.163422 0.816720 0.395463 P\n0.854071 0.472927 0.681151 W\n0.521979 0.150774 0.818032 W\n0.100495 0.708519 0.979280 W\n0.293064 0.901847 0.517752 W\n0.901847 0.293064 0.017752 W\n0.708519 0.100495 0.479280 W\n0.472927 0.854071 0.181151 W\n0.150774 0.521979 0.318032 W\n0.422365 0.412507 0.772796 O\n0.745661 0.262911 0.974250 O\n0.742060 0.246631 0.520072 O\n0.668957 0.155630 0.888962 O\n0.845023 0.333723 0.604229 O\n0.727867 0.119696 0.704047 O\n0.893806 0.258711 0.791324 O\n0.143320 0.399227 0.267106 O\n0.051569 0.287785 0.901619 O\n0.118509 0.353314 0.620679 O\n0.186939 0.346713 0.446568 O\n0.251154 0.437345 0.013722 O\n0.982240 0.968921 0.917126 O\n0.023125 0.011710 0.584854 O\n0.412507 0.422365 0.272796 O\n0.437345 0.251154 0.513722 O\n0.346713 0.186939 0.946568 O\n0.353314 0.118509 0.120679 O\n0.287785 0.051569 0.401619 O\n0.399227 0.143320 0.767106 O\n0.306892 0.052965 0.576032 O\n0.946970 0.699530 0.926347 O\n0.717310 0.326140 0.158837 O\n0.677825 0.283513 0.340879 O\n0.283513 0.677825 0.840879 O\n0.326140 0.717310 0.658837 O\n0.699530 0.946970 0.426347 O\n0.052965 0.306892 0.076032 O\n0.596559 0.856716 0.233751 O\n0.713700 0.951531 0.594688 O\n0.650369 0.887705 0.877014 O\n0.653156 0.816289 0.053587 O\n0.574403 0.741957 0.481049 O\n0.011710 0.023125 0.084854 O\n0.968921 0.982240 0.417126 O\n0.592698 0.566589 0.729929 O\n0.741957 0.574403 0.981049 O\n0.816289 0.653156 0.553587 O\n0.887705 0.650369 0.377014 O\n0.951531 0.713700 0.094688 O\n0.856716 0.596559 0.733751 O\n0.258711 0.893806 0.291324 O\n0.119696 0.727867 0.204047 O\n0.333723 0.845023 0.104229 O\n0.155630 0.668957 0.388962 O\n0.246631 0.742060 0.020072 O\n0.262911 0.745661 0.474250 O\n0.566589 0.592698 0.229929 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 4.289314503541844,
"density_atomic": 0.06689755129471876,
"volume": 986.5831965842132,
"volume_molar": 9.002034668607399,
"formula_full": "P10 W8 O48",
"formula_reduced": "P5(WO6)4",
"formula_anonymous": "A4B5C24",
"energy": -554.04117066,
"energy_per_atom": -8.394563191818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -485.56117066,
"band_gap": 2.4669000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9994793,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.224000Z",
"spacegroup": 9
},
{
"id": "mp-29751",
"created_at": "2022-09-04T14:43:53.278907Z",
"structure_string": "Cs2 Mg2 I6\n1.0\n4.188643 -7.254943 0.000000\n4.188643 7.254943 0.000000\n0.000000 0.000000 7.120690\nCs Mg I\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.161802 0.838198 0.250000 I\n0.323603 0.161802 0.750000 I\n0.838198 0.676397 0.750000 I\n0.161802 0.323603 0.250000 I\n0.676397 0.838198 0.250000 I\n0.838198 0.161802 0.750000 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"I"
],
"chemical_system": "Cs-I-Mg",
"density": 4.12800748934794,
"density_atomic": 0.023106840882622673,
"volume": 432.7722708092228,
"volume_molar": 26.06215531837979,
"formula_full": "Cs2 Mg2 I6",
"formula_reduced": "CsMgI3",
"formula_anonymous": "ABC3",
"energy": -29.10670538,
"energy_per_atom": -2.910670538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.83270538,
"band_gap": 3.1762,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007184,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.988000Z",
"spacegroup": 194
},
{
"id": "mp-562",
"created_at": "2022-09-04T14:43:53.283158Z",
"structure_string": "Sb8 Pt4\n1.0\n6.548851 0.000000 0.000000\n0.000000 6.548851 0.000000\n0.000000 0.000000 6.548851\nSb Pt\n8 4\ndirect\n0.374716 0.125284 0.874716 Sb\n0.125284 0.874716 0.374716 Sb\n0.874716 0.374716 0.125284 Sb\n0.625284 0.625284 0.625284 Sb\n0.374716 0.374716 0.374716 Sb\n0.125284 0.625284 0.874716 Sb\n0.874716 0.125284 0.625284 Sb\n0.625284 0.874716 0.125284 Sb\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sb",
"Pt"
],
"chemical_system": "Pt-Sb",
"density": 10.37256938288216,
"density_atomic": 0.04272537839702965,
"volume": 280.86351602293274,
"volume_molar": 14.094996898655136,
"formula_full": "Sb8 Pt4",
"formula_reduced": "Sb2Pt",
"formula_anonymous": "AB2",
"energy": -63.06359741,
"energy_per_atom": -5.255299784166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.06359741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.61e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.468000Z",
"spacegroup": 205
},
{
"id": "mp-28903",
"created_at": "2022-09-04T14:43:53.311619Z",
"structure_string": "Zr12 Fe2 Cl28\n1.0\n6.595422 -7.349547 0.000000\n6.595422 7.349547 0.000000\n0.000000 0.000000 12.011981\nZr Fe Cl\n12 2 28\ndirect\n0.047504 0.807810 0.381064 Zr\n0.848286 0.848286 0.611246 Zr\n0.151714 0.151714 0.388754 Zr\n0.348286 0.348286 0.888754 Zr\n0.452496 0.692190 0.881064 Zr\n0.651714 0.651714 0.111246 Zr\n0.192190 0.952496 0.618936 Zr\n0.307810 0.547504 0.118936 Zr\n0.547504 0.307810 0.118936 Zr\n0.952496 0.192190 0.618936 Zr\n0.807810 0.047504 0.381064 Zr\n0.692190 0.452496 0.881064 Zr\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.360776 0.117530 0.507870 Cl\n0.100538 0.600538 0.250000 Cl\n0.247882 0.752118 0.500000 Cl\n0.252118 0.747882 0.000000 Cl\n0.752118 0.247882 0.500000 Cl\n0.747882 0.252118 0.000000 Cl\n0.843523 0.843523 0.244289 Cl\n0.656477 0.656477 0.744289 Cl\n0.343523 0.343523 0.255711 Cl\n0.156477 0.156477 0.755711 Cl\n0.600538 0.100538 0.250000 Cl\n0.899462 0.399462 0.750000 Cl\n0.963797 0.207104 0.255186 Cl\n0.536203 0.292896 0.755186 Cl\n0.382470 0.139224 0.007870 Cl\n0.792896 0.036203 0.744814 Cl\n0.036203 0.792896 0.744814 Cl\n0.463797 0.707104 0.244814 Cl\n0.292896 0.536203 0.755186 Cl\n0.207104 0.963797 0.255186 Cl\n0.139224 0.382470 0.007870 Cl\n0.707104 0.463797 0.244814 Cl\n0.882470 0.639224 0.492130 Cl\n0.617530 0.860776 0.992130 Cl\n0.860776 0.617530 0.992130 Cl\n0.639224 0.882470 0.492130 Cl\n0.117530 0.360776 0.507870 Cl\n0.399462 0.899462 0.750000 Cl\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Cl"
],
"chemical_system": "Cl-Fe-Zr",
"density": 3.135730852680322,
"density_atomic": 0.036066292294048355,
"volume": 1164.5222541195571,
"volume_molar": 16.697421267763005,
"formula_full": "Zr12 Fe2 Cl28",
"formula_reduced": "Zr6FeCl14",
"formula_anonymous": "AB6C14",
"energy": -258.52941421,
"energy_per_atom": -6.155462243095239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.33741421,
"band_gap": 1.446,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000261,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.421000Z",
"spacegroup": 64
},
{
"id": "mp-1276468",
"created_at": "2022-09-04T14:43:53.327155Z",
"structure_string": "Li4 Ti2 V4 O12\n1.0\n-0.000023 1.531383 -2.553881\n-8.750841 8.435739 5.057758\n3.480399 4.225755 2.533770\nLi Ti V O\n4 2 4 12\ndirect\n0.499914 0.175404 0.678903 Li\n0.999926 0.671020 0.177655 Li\n0.500048 0.495872 0.989305 Li\n0.000040 0.991171 0.487447 Li\n0.999969 0.336954 0.328507 Ti\n0.499962 0.829882 0.837736 Ti\n0.999969 0.994272 0.013661 V\n0.500008 0.172436 0.152784 V\n0.500008 0.494949 0.519061 V\n0.000047 0.671639 0.647963 V\n0.999979 0.490185 0.276152 O\n0.499941 0.987375 0.778505 O\n0.000033 0.179325 0.387464 O\n0.500081 0.676479 0.890765 O\n0.500009 0.336005 0.117250 O\n0.999994 0.831155 0.618740 O\n0.500047 0.335369 0.548032 O\n0.000019 0.830948 0.049290 O\n0.999962 0.156240 0.937980 O\n0.500001 0.654430 0.431234 O\n0.499995 0.010023 0.229241 O\n0.000044 0.512202 0.735656 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.7434808199765257,
"density_atomic": 0.09551399339153364,
"volume": 230.3327420288772,
"volume_molar": 6.30498270061212,
"formula_full": "Li4 Ti2 V4 O12",
"formula_reduced": "Li2TiV2O6",
"formula_anonymous": "AB2C2D6",
"energy": -179.31920957,
"energy_per_atom": -8.150873162272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.27520957,
"band_gap": 1.3883,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0330055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.419000Z",
"spacegroup": 11
},
{
"id": "mp-1181919",
"created_at": "2022-09-04T14:43:53.327860Z",
"structure_string": "K8 U8 Cr8 H8 O68\n1.0\n13.365849 0.000000 -3.023855\n0.000000 9.643431 0.000000\n0.258327 0.000000 13.261373\nK U Cr H O\n8 8 8 8 68\ndirect\n0.421144 0.851525 0.078960 K\n0.578856 0.351525 0.421040 K\n0.578856 0.148475 0.921040 K\n0.421144 0.648475 0.578960 K\n0.016541 0.110095 0.676134 K\n0.983459 0.610095 0.823866 K\n0.983459 0.889905 0.323866 K\n0.016541 0.389905 0.176134 K\n0.253139 0.174292 0.931332 U\n0.746861 0.674292 0.568668 U\n0.746861 0.825708 0.068668 U\n0.253139 0.325708 0.431332 U\n0.251714 0.813186 0.793759 U\n0.748286 0.313186 0.706241 U\n0.748286 0.186814 0.206241 U\n0.251714 0.686814 0.293759 U\n0.227086 0.950624 0.521160 Cr\n0.772914 0.450624 0.978840 Cr\n0.772914 0.049376 0.478840 Cr\n0.227086 0.549376 0.021160 Cr\n0.220999 0.062848 0.208709 Cr\n0.779001 0.562848 0.291291 Cr\n0.779001 0.937152 0.791291 Cr\n0.220999 0.437152 0.708709 Cr\n0.515086 0.795104 0.317455 H\n0.484914 0.295104 0.182545 H\n0.484914 0.204896 0.682545 H\n0.515086 0.704896 0.817455 H\n0.555947 0.942393 0.305714 H\n0.444053 0.442393 0.194286 H\n0.444053 0.057607 0.694286 H\n0.555947 0.557607 0.805714 H\n0.387002 0.137733 0.976008 O\n0.612998 0.637733 0.523992 O\n0.612998 0.862267 0.023992 O\n0.387002 0.362267 0.476008 O\n0.120930 0.214651 0.891050 O\n0.879070 0.714651 0.608950 O\n0.879070 0.785349 0.108950 O\n0.120930 0.285349 0.391050 O\n0.386624 0.817362 0.847395 O\n0.613376 0.317362 0.652605 O\n0.613376 0.182638 0.152605 O\n0.386624 0.682638 0.347395 O\n0.118276 0.800550 0.739406 O\n0.881724 0.300550 0.760594 O\n0.881724 0.199450 0.260594 O\n0.118276 0.699450 0.239406 O\n0.285551 0.867113 0.629207 O\n0.714449 0.367113 0.870793 O\n0.714449 0.132887 0.370793 O\n0.285551 0.632887 0.129207 O\n0.283798 0.101566 0.511686 O\n0.716202 0.601566 0.988314 O\n0.716202 0.898434 0.488314 O\n0.283798 0.398434 0.011686 O\n0.232473 0.851543 0.417625 O\n0.767527 0.351543 0.082375 O\n0.767527 0.148457 0.582375 O\n0.232473 0.648457 0.917625 O\n0.111904 0.979228 0.525270 O\n0.888096 0.479228 0.974730 O\n0.888096 0.020772 0.474730 O\n0.111904 0.520772 0.025270 O\n0.278110 0.164219 0.305742 O\n0.721890 0.664219 0.194258 O\n0.721890 0.835781 0.694258 O\n0.278110 0.335781 0.805742 O\n0.274701 0.905000 0.216413 O\n0.725299 0.405000 0.283587 O\n0.725299 0.095000 0.783587 O\n0.274701 0.595000 0.716413 O\n0.230424 0.136329 0.095798 O\n0.769576 0.636329 0.404202 O\n0.769576 0.863671 0.904202 O\n0.230424 0.363671 0.595798 O\n0.104753 0.049206 0.215218 O\n0.895247 0.549206 0.284782 O\n0.895247 0.950794 0.784782 O\n0.104753 0.450794 0.715218 O\n0.243316 0.045516 0.787295 O\n0.756684 0.545516 0.712705 O\n0.756684 0.954484 0.212705 O\n0.243316 0.454484 0.287295 O\n0.225103 0.941381 0.929884 O\n0.774897 0.441381 0.570116 O\n0.774897 0.058619 0.070116 O\n0.225103 0.558619 0.429884 O\n0.957872 0.341948 0.521593 O\n0.042128 0.841948 0.978407 O\n0.042128 0.658052 0.478407 O\n0.957872 0.158052 0.021593 O\n0.499433 0.530360 0.040537 O\n0.500567 0.030360 0.459463 O\n0.500567 0.469640 0.959463 O\n0.499433 0.969640 0.540537 O\n0.536814 0.857065 0.267894 O\n0.463186 0.357065 0.232106 O\n0.463186 0.142935 0.732106 O\n0.536814 0.642935 0.767894 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"K",
"U",
"Cr",
"H",
"O"
],
"chemical_system": "Cr-H-K-O-U",
"density": 3.6067512540417206,
"density_atomic": 0.05824701034701617,
"volume": 1716.8263127022917,
"volume_molar": 10.338969715564977,
"formula_full": "K8 U8 Cr8 H8 O68",
"formula_reduced": "K2U2Cr2H2O17",
"formula_anonymous": "A2B2C2D2E17",
"energy": -741.35146975,
"energy_per_atom": -7.4135146975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -678.64346975,
"band_gap": 0.1279000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0120689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.828000Z",
"spacegroup": 14
},
{
"id": "mp-1142857",
"created_at": "2022-09-04T14:43:53.341392Z",
"structure_string": "Si12 Mo12 O48\n1.0\n-5.769035 5.769035 5.769035\n5.769035 -5.769035 5.769035\n5.769035 5.769035 -5.769035\nSi Mo O\n12 12 48\ndirect\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.875000 0.250000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.875000 0.625000 0.250000 Mo\n0.625000 0.250000 0.875000 Mo\n0.875000 0.750000 0.625000 Mo\n0.750000 0.625000 0.875000 Mo\n0.250000 0.875000 0.625000 Mo\n0.625000 0.875000 0.750000 Mo\n0.125000 0.375000 0.750000 Mo\n0.375000 0.750000 0.125000 Mo\n0.125000 0.250000 0.375000 Mo\n0.250000 0.375000 0.125000 Mo\n0.750000 0.125000 0.375000 Mo\n0.375000 0.125000 0.250000 Mo\n0.468392 0.369541 0.274939 O\n0.306547 0.901148 0.031608 O\n0.598852 0.905399 0.130459 O\n0.594601 0.193453 0.225061 O\n0.130459 0.031608 0.225061 O\n0.193453 0.225061 0.594601 O\n0.193453 0.468392 0.598852 O\n0.225061 0.594601 0.193453 O\n0.369541 0.594601 0.901148 O\n0.905399 0.274939 0.306547 O\n0.274939 0.306547 0.905399 O\n0.225061 0.130459 0.031608 O\n0.468392 0.598852 0.193453 O\n0.901148 0.369541 0.594601 O\n0.031608 0.225061 0.130459 O\n0.598852 0.193453 0.468392 O\n0.594601 0.901148 0.369541 O\n0.031608 0.306547 0.901148 O\n0.905399 0.130459 0.598852 O\n0.630459 0.405399 0.098852 O\n0.369541 0.274939 0.468392 O\n0.274939 0.468392 0.369541 O\n0.901148 0.031608 0.306547 O\n0.306547 0.905399 0.274939 O\n0.531608 0.630459 0.725061 O\n0.693453 0.098852 0.968392 O\n0.401148 0.094601 0.869541 O\n0.405399 0.806547 0.774939 O\n0.869541 0.968392 0.774939 O\n0.806547 0.774939 0.405399 O\n0.806547 0.531608 0.401148 O\n0.774939 0.405399 0.806547 O\n0.693453 0.094601 0.725061 O\n0.098852 0.968392 0.693453 O\n0.725061 0.531608 0.630459 O\n0.630459 0.725061 0.531608 O\n0.869541 0.401148 0.094601 O\n0.094601 0.869541 0.401148 O\n0.968392 0.693453 0.098852 O\n0.405399 0.098852 0.630459 O\n0.401148 0.806547 0.531608 O\n0.968392 0.774939 0.869541 O\n0.098852 0.630459 0.405399 O\n0.531608 0.401148 0.806547 O\n0.774939 0.869541 0.968392 O\n0.725061 0.693453 0.094601 O\n0.094601 0.725061 0.693453 O\n0.130459 0.598852 0.905399 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Si",
"Mo",
"O"
],
"chemical_system": "Mo-O-Si",
"density": 4.878339708759753,
"density_atomic": 0.09374820991059417,
"volume": 768.0146646924244,
"volume_molar": 6.423739467391641,
"formula_full": "Si12 Mo12 O48",
"formula_reduced": "SiMoO4",
"formula_anonymous": "ABC4",
"energy": -603.01386843,
"energy_per_atom": -8.375192617083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.61386843,
"band_gap": 1.6105999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.999853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.258000Z",
"spacegroup": 230
},
{
"id": "mp-1233074",
"created_at": "2022-09-04T14:43:53.348697Z",
"structure_string": "Ba2 Y2 Mg1 Fe4 O10\n1.0\n4.022047 0.465678 -0.012417\n0.874525 9.566219 0.691150\n-0.029965 0.750073 7.612785\nBa Y Mg Fe O\n2 2 1 4 10\ndirect\n0.151698 0.070827 0.563247 Ba\n0.175999 0.048074 0.069743 Ba\n0.960324 0.463967 0.992573 Y\n0.960271 0.456854 0.498655 Y\n0.791166 0.806927 0.892992 Mg\n0.352522 0.680301 0.186427 Fe\n0.557046 0.263918 0.793700 Fe\n0.557330 0.265494 0.270706 Fe\n0.355477 0.676594 0.683402 Fe\n0.385004 0.614580 0.448236 O\n0.529593 0.313193 0.524212 O\n0.304487 0.779708 0.907226 O\n0.503316 0.376567 0.002471 O\n0.872588 0.640894 0.732052 O\n0.022614 0.336713 0.270835 O\n0.861203 0.662634 0.139418 O\n0.040061 0.304364 0.781498 O\n0.667075 0.054872 0.301724 O\n0.685551 0.025185 0.824215 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Mg",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mg-O-Y",
"density": 4.964540119330995,
"density_atomic": 0.06604075208910723,
"volume": 287.7011451105788,
"volume_molar": 9.118825224574165,
"formula_full": "Ba2 Y2 Mg1 Fe4 O10",
"formula_reduced": "Ba2Y2Mg(Fe2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -148.53391926,
"energy_per_atom": -7.817574697894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.63991926,
"band_gap": 0.9007000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0017869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.473000Z",
"spacegroup": 8
},
{
"id": "mp-32533",
"created_at": "2022-09-04T14:43:53.468898Z",
"structure_string": "Na2 W4 O13\n1.0\n3.750313 0.020673 -0.878509\n-0.253653 8.481796 -0.914241\n0.071764 -0.023387 8.696629\nNa W O\n2 4 13\ndirect\n0.710254 0.694350 0.423010 Na\n0.289747 0.305651 0.576990 Na\n0.923942 0.631552 0.828296 W\n0.076059 0.368448 0.171704 W\n0.892075 0.020131 0.806373 W\n0.107926 0.979869 0.193627 W\n0.998955 0.845972 0.994049 O\n0.596943 0.992377 0.184202 O\n0.427603 0.643711 0.845862 O\n0.572398 0.356289 0.154139 O\n0.000000 0.500000 0.000000 O\n0.835859 0.486454 0.659332 O\n0.164142 0.513545 0.340668 O\n0.824436 0.149275 0.656029 O\n0.153621 0.193335 0.307753 O\n0.403058 0.007623 0.815798 O\n0.001046 0.154028 0.005951 O\n0.175562 0.850725 0.343971 O\n0.846380 0.806664 0.692247 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Na",
"W",
"O"
],
"chemical_system": "Na-O-W",
"density": 5.928032237291018,
"density_atomic": 0.06856036458656141,
"volume": 277.12804788270057,
"volume_molar": 8.783705857334963,
"formula_full": "Na2 W4 O13",
"formula_reduced": "Na2W4O13",
"formula_anonymous": "A2B4C13",
"energy": -160.93491403,
"energy_per_atom": -8.470258633157894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.25191403,
"band_gap": 1.818,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.830000Z",
"spacegroup": 12
},
{
"id": "mp-542281",
"created_at": "2022-09-04T14:43:54.169597Z",
"structure_string": "K2 Gd2 Te8\n1.0\n6.859354 0.000000 0.000000\n0.000000 6.859354 0.000000\n0.000000 0.000000 8.947984\nK Gd Te\n2 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 Gd\n0.500000 0.500000 0.500000 Gd\n0.353495 0.853495 0.289299 Te\n0.146505 0.353495 0.289299 Te\n0.853495 0.646505 0.289299 Te\n0.353495 0.146505 0.710701 Te\n0.646505 0.853495 0.710701 Te\n0.646505 0.146505 0.289299 Te\n0.853495 0.353495 0.710701 Te\n0.146505 0.646505 0.710701 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Gd",
"Te"
],
"chemical_system": "Gd-K-Te",
"density": 5.57509450286952,
"density_atomic": 0.02850293706388959,
"volume": 421.0092445245868,
"volume_molar": 21.128141098236007,
"formula_full": "K2 Gd2 Te8",
"formula_reduced": "KGdTe4",
"formula_anonymous": "ABC4",
"energy": -70.25404377000001,
"energy_per_atom": -5.8545036475000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.87804377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.604000Z",
"spacegroup": 125
}
]
}