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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=44",
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"results": [
{
"id": "mp-17237",
"created_at": "2022-09-04T14:42:21.299555Z",
"structure_string": "Gd6 Ru2 O14\n1.0\n3.690581 -5.338243 0.000000\n3.690581 5.338243 0.000000\n0.000000 0.000000 7.487887\nGd Ru O\n6 2 14\ndirect\n0.478197 0.926177 0.750000 Gd\n0.521803 0.073823 0.250000 Gd\n0.926177 0.478197 0.750000 Gd\n0.073823 0.521803 0.250000 Gd\n0.000000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.587219 0.587219 0.750000 O\n0.412781 0.412781 0.250000 O\n0.843388 0.108154 0.750000 O\n0.156612 0.891846 0.250000 O\n0.108154 0.843388 0.750000 O\n0.891846 0.156612 0.250000 O\n0.438152 0.182821 0.961147 O\n0.561848 0.817179 0.461147 O\n0.182821 0.438152 0.961147 O\n0.817179 0.561848 0.461147 O\n0.438152 0.182821 0.538853 O\n0.561848 0.817179 0.038853 O\n0.817179 0.561848 0.038853 O\n0.182821 0.438152 0.538853 O\n",
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"updated_at": "2021-11-28T01:35:46.053000Z",
"spacegroup": 63
},
{
"id": "mp-568195",
"created_at": "2022-09-04T14:47:07.127586Z",
"structure_string": "U12 Mn2\n1.0\n-5.064240 5.064240 2.650443\n5.064240 -5.064240 2.650443\n5.064240 5.064240 -2.650443\nU Mn\n12 2\ndirect\n0.906877 0.406877 0.313753 U\n0.093123 0.593123 0.686247 U\n0.593123 0.906877 0.500000 U\n0.406877 0.093123 0.500000 U\n0.097853 0.218728 0.316581 U\n0.902147 0.781272 0.683419 U\n0.402147 0.718728 0.120874 U\n0.597853 0.281272 0.879126 U\n0.218728 0.902147 0.120874 U\n0.781272 0.097853 0.879126 U\n0.718728 0.597853 0.316581 U\n0.281272 0.402147 0.683419 U\n0.750000 0.750000 0.000000 Mn\n0.250000 0.250000 0.000000 Mn\n",
"nsites": 14,
"nelements": 2,
"elements": [
"U",
"Mn"
],
"chemical_system": "Mn-U",
"density": 18.115314511248936,
"density_atomic": 0.0514897777394548,
"volume": 271.8986294880099,
"volume_molar": 11.695798708770587,
"formula_full": "U12 Mn2",
"formula_reduced": "U6Mn",
"formula_anonymous": "AB6",
"energy": -153.44768548,
"energy_per_atom": -10.960548962857143,
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"energy_uncorrected": -153.44768548,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.289000Z",
"spacegroup": 140
},
{
"id": "mp-1221418",
"created_at": "2022-09-04T14:47:10.152188Z",
"structure_string": "Mo1 Os1\n1.0\n1.390878 -2.409071 0.000000\n1.390878 2.409071 0.000000\n0.000000 0.000000 4.507055\nMo Os\n1 1\ndirect\n0.666667 0.333333 0.500000 Mo\n0.333333 0.666667 0.000000 Os\n",
"nsites": 2,
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"elements": [
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"Os"
],
"chemical_system": "Mo-Os",
"density": 15.733006061668924,
"density_atomic": 0.06621684810710125,
"volume": 30.20379340262671,
"volume_molar": 9.09457476782887,
"formula_full": "Mo1 Os1",
"formula_reduced": "MoOs",
"formula_anonymous": "AB",
"energy": -21.91664655,
"energy_per_atom": -10.958323275,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -21.91664655,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.285000Z",
"spacegroup": 187
},
{
"id": "mp-1009833",
"created_at": "2022-09-04T14:44:55.058716Z",
"structure_string": "Ta1 N1\n1.0\n0.000000 2.381108 2.381108\n2.381108 0.000000 2.381108\n2.381108 2.381108 0.000000\nTa N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ta",
"N"
],
"chemical_system": "N-Ta",
"density": 11.989891738198038,
"density_atomic": 0.0740734747237455,
"volume": 27.000218464962416,
"volume_molar": 8.129955807337739,
"formula_full": "Ta1 N1",
"formula_reduced": "TaN",
"formula_anonymous": "AB",
"energy": -21.91604179,
"energy_per_atom": -10.958020895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -21.55504179,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0003422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.321000Z",
"spacegroup": 216
},
{
"id": "mp-20831",
"created_at": "2022-09-04T14:47:08.400571Z",
"structure_string": "Gd8 Sb6\n1.0\n-4.672374 4.672374 4.672374\n4.672374 -4.672374 4.672374\n4.672374 4.672374 -4.672374\nGd Sb\n8 6\ndirect\n0.500000 0.000000 0.352767 Gd\n0.500000 0.000000 0.852767 Gd\n0.647233 0.647233 0.647233 Gd\n0.000000 0.352767 0.500000 Gd\n0.147233 0.147233 0.147233 Gd\n0.852767 0.500000 0.000000 Gd\n0.000000 0.852767 0.500000 Gd\n0.352767 0.500000 0.000000 Gd\n0.125000 0.750000 0.875000 Sb\n0.875000 0.125000 0.750000 Sb\n0.625000 0.375000 0.250000 Sb\n0.375000 0.250000 0.625000 Sb\n0.750000 0.875000 0.125000 Sb\n0.250000 0.625000 0.375000 Sb\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Gd",
"Sb"
],
"chemical_system": "Gd-Sb",
"density": 8.093101920233732,
"density_atomic": 0.034312728080481955,
"volume": 408.0118598312092,
"volume_molar": 17.55074894037808,
"formula_full": "Gd8 Sb6",
"formula_reduced": "Gd4Sb3",
"formula_anonymous": "A3B4",
"energy": -153.39158300999998,
"energy_per_atom": -10.956541643571427,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -152.23958301,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 61.0840372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.396000Z",
"spacegroup": 220
},
{
"id": "mp-1217826",
"created_at": "2022-09-04T14:45:58.030743Z",
"structure_string": "Ta1 W1 C2\n1.0\n5.181708 -1.571855 0.000000\n5.181708 1.571855 0.000000\n4.704891 0.000000 2.680454\nTa W C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 W\n0.250933 0.250933 0.250933 C\n0.749067 0.749067 0.749067 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"W",
"C"
],
"chemical_system": "C-Ta-W",
"density": 14.786382904799275,
"density_atomic": 0.09160859454252863,
"volume": 43.664025411316935,
"volume_molar": 6.573772679379187,
"formula_full": "Ta1 W1 C2",
"formula_reduced": "TaWC2",
"formula_anonymous": "ABC2",
"energy": -43.82464305,
"energy_per_atom": -10.9561607625,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -43.82464305,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.943000Z",
"spacegroup": 166
},
{
"id": "mp-1065793",
"created_at": "2022-09-04T14:40:54.932766Z",
"structure_string": "Pu2 Pt2\n1.0\n1.910532 -5.259377 0.000000\n1.910532 5.259377 0.000000\n0.000000 0.000000 4.308981\nPu Pt\n2 2\ndirect\n0.864052 0.135948 0.750000 Pu\n0.135948 0.864052 0.250000 Pu\n0.595998 0.404002 0.750000 Pt\n0.404002 0.595998 0.250000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pu",
"Pt"
],
"chemical_system": "Pt-Pu",
"density": 16.839667468238545,
"density_atomic": 0.046192003297943346,
"volume": 86.59507521679832,
"volume_molar": 13.037193301958673,
"formula_full": "Pu2 Pt2",
"formula_reduced": "PuPt",
"formula_anonymous": "AB",
"energy": -43.81611165,
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"energy_above_hull": null,
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"energy_uncorrected": -43.81611165,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.942000Z",
"spacegroup": 63
},
{
"id": "mp-1186918",
"created_at": "2022-09-04T14:48:20.662380Z",
"structure_string": "Pu2 Hf6\n1.0\n3.183045 -5.513195 0.000000\n3.183045 5.513195 0.000000\n0.000000 0.000000 5.146768\nPu Hf\n2 6\ndirect\n0.333333 0.666667 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.164571 0.329143 0.250000 Hf\n0.670857 0.835429 0.250000 Hf\n0.164571 0.835429 0.250000 Hf\n0.835429 0.670857 0.750000 Hf\n0.329143 0.164571 0.750000 Hf\n0.835429 0.164571 0.750000 Hf\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pu",
"Hf"
],
"chemical_system": "Hf-Pu",
"density": 14.330712328938032,
"density_atomic": 0.04428730643424698,
"volume": 180.63866701574048,
"volume_molar": 13.597893493344477,
"formula_full": "Pu2 Hf6",
"formula_reduced": "PuHf3",
"formula_anonymous": "AB3",
"energy": -87.62535562,
"energy_per_atom": -10.9531694525,
"energy_above_hull": null,
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"energy_uncorrected": -87.62535562,
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"updated_at": "2021-11-28T01:38:58.719000Z",
"spacegroup": 194
},
{
"id": "mp-683963",
"created_at": "2022-09-04T14:40:54.352127Z",
"structure_string": "Gd24 Ru8 O56\n1.0\n7.440500 0.000000 0.000000\n0.000000 10.666097 0.000000\n0.000000 0.000000 14.783660\nGd Ru O\n24 8 56\ndirect\n0.250002 0.729435 0.471947 Gd\n0.743109 0.717366 0.272833 Gd\n0.249998 0.729435 0.971947 Gd\n0.243109 0.217366 0.227167 Gd\n0.256891 0.217366 0.727167 Gd\n0.750002 0.229435 0.028053 Gd\n0.755308 0.269506 0.777459 Gd\n0.756891 0.717366 0.772833 Gd\n0.763596 0.779841 0.021555 Gd\n0.003625 0.007243 0.388650 Gd\n0.255308 0.769506 0.722541 Gd\n0.503625 0.507243 0.111350 Gd\n0.004151 0.490683 0.138368 Gd\n0.244692 0.769506 0.222541 Gd\n0.504151 0.990683 0.361632 Gd\n0.996375 0.507243 0.611350 Gd\n0.263596 0.279841 0.478445 Gd\n0.744692 0.269506 0.277459 Gd\n0.736404 0.779841 0.521555 Gd\n0.995849 0.990683 0.861632 Gd\n0.495849 0.490683 0.638368 Gd\n0.749998 0.229435 0.528053 Gd\n0.236404 0.279841 0.978445 Gd\n0.496375 0.007243 0.888650 Gd\n0.497483 0.499757 0.373024 Ru\n0.997483 0.999757 0.126976 Ru\n0.998449 0.498166 0.375588 Ru\n0.002517 0.499757 0.873024 Ru\n0.498449 0.998166 0.124412 Ru\n0.001551 0.998166 0.624412 Ru\n0.502517 0.999757 0.626976 Ru\n0.501551 0.498166 0.875588 Ru\n0.957320 0.626744 0.468931 O\n0.266539 0.633842 0.605740 O\n0.733461 0.133842 0.394260 O\n0.265042 0.368590 0.118733 O\n0.233461 0.633842 0.105740 O\n0.037149 0.368062 0.279859 O\n0.958924 0.105645 0.237289 O\n0.542680 0.626744 0.968931 O\n0.042680 0.126744 0.531069 O\n0.541076 0.105645 0.737289 O\n0.465838 0.871273 0.029506 O\n0.234958 0.368590 0.618733 O\n0.458924 0.605645 0.262711 O\n0.462851 0.368062 0.779859 O\n0.537149 0.868062 0.220141 O\n0.959886 0.396275 0.984655 O\n0.964684 0.123890 0.719854 O\n0.741342 0.630073 0.631384 O\n0.034162 0.871273 0.529506 O\n0.457320 0.126744 0.031069 O\n0.241342 0.130073 0.868616 O\n0.955950 0.656104 0.938102 O\n0.750994 0.490958 0.830703 O\n0.250994 0.990958 0.669297 O\n0.762421 0.366036 0.643890 O\n0.950895 0.848627 0.194188 O\n0.041076 0.605645 0.762711 O\n0.534162 0.371273 0.970494 O\n0.540114 0.396275 0.484655 O\n0.251149 0.507376 0.918984 O\n0.965838 0.371273 0.470494 O\n0.748851 0.007376 0.081016 O\n0.049105 0.348627 0.805812 O\n0.249006 0.990958 0.169297 O\n0.035316 0.623890 0.280146 O\n0.544050 0.656104 0.438102 O\n0.758658 0.630073 0.131384 O\n0.734958 0.868590 0.881267 O\n0.459886 0.896275 0.515345 O\n0.262421 0.866035 0.856110 O\n0.044050 0.156104 0.061898 O\n0.455950 0.156104 0.561898 O\n0.258658 0.130073 0.368616 O\n0.749006 0.490958 0.330703 O\n0.962851 0.868062 0.720141 O\n0.248851 0.507376 0.418984 O\n0.535316 0.123890 0.219854 O\n0.549105 0.848627 0.694188 O\n0.040114 0.896275 0.015345 O\n0.766539 0.133842 0.894260 O\n0.237579 0.866035 0.356110 O\n0.464684 0.623890 0.780146 O\n0.737579 0.366036 0.143890 O\n0.751149 0.007376 0.581016 O\n0.450895 0.348627 0.305812 O\n0.765042 0.868590 0.381267 O\n",
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"elements": [
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"Ru",
"O"
],
"chemical_system": "Gd-O-Ru",
"density": 7.753954358907234,
"density_atomic": 0.0750054906345634,
"volume": 1173.2474416939363,
"volume_molar": 8.028933227489519,
"formula_full": "Gd24 Ru8 O56",
"formula_reduced": "Gd3RuO7",
"formula_anonymous": "AB3C7",
"energy": -963.45091227,
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"updated_at": "2021-11-28T01:35:01.217000Z",
"spacegroup": 33
},
{
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{
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"structure_string": "Ta6 Ir6\n1.0\n2.880524 0.000000 0.000000\n0.000000 4.864434 0.000000\n0.000000 0.000000 13.851607\nTa Ir\n6 6\ndirect\n0.000000 0.948795 0.750000 Ta\n0.000000 0.325439 0.914472 Ta\n0.000000 0.674561 0.414472 Ta\n0.000000 0.674561 0.085528 Ta\n0.000000 0.051205 0.250000 Ta\n0.000000 0.325439 0.585528 Ta\n0.500000 0.458628 0.750000 Ir\n0.500000 0.541372 0.250000 Ir\n0.500000 0.823329 0.918037 Ir\n0.500000 0.823329 0.581963 Ir\n0.500000 0.176671 0.081963 Ir\n0.500000 0.176671 0.418037 Ir\n",
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{
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}