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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=1720",
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"results": [
{
"id": "mp-570321",
"created_at": "2022-09-04T14:47:57.070390Z",
"structure_string": "In2 Sb4 Se8 Br2\n1.0\n2.029608 10.660674 0.000000\n-2.029608 10.660674 0.000000\n0.000000 6.061048 10.859830\nIn Sb Se Br\n2 4 8 2\ndirect\n0.336702 0.336702 0.439918 In\n0.663298 0.663298 0.560082 In\n0.296138 0.296138 0.090338 Sb\n0.703862 0.703862 0.909662 Sb\n0.950980 0.950980 0.780733 Sb\n0.049020 0.049020 0.219267 Sb\n0.900701 0.900701 0.022510 Se\n0.320519 0.320519 0.860986 Se\n0.679481 0.679481 0.139014 Se\n0.537258 0.537258 0.782259 Se\n0.788744 0.788744 0.345819 Se\n0.462742 0.462742 0.217741 Se\n0.211256 0.211256 0.654181 Se\n0.099299 0.099299 0.977490 Se\n0.896728 0.896728 0.528214 Br\n0.103272 0.103272 0.471786 Br\n",
"nsites": 16,
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"elements": [
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"Se",
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"chemical_system": "Br-In-Sb-Se",
"density": 5.329025714305604,
"density_atomic": 0.0340463164231988,
"volume": 469.94804962506214,
"volume_molar": 17.688083154559934,
"formula_full": "In2 Sb4 Se8 Br2",
"formula_reduced": "InSb2Se4Br",
"formula_anonymous": "ABC2D4",
"energy": -64.61537285,
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"updated_at": "2021-11-28T01:38:21.082000Z",
"spacegroup": 12
},
{
"id": "mp-1190190",
"created_at": "2022-09-04T14:48:08.582828Z",
"structure_string": "Yb8 Br16\n1.0\n7.051217 0.000000 0.000000\n0.000000 7.286318 0.000000\n0.000000 0.000000 13.809225\nYb Br\n8 16\ndirect\n0.774034 0.547784 0.611779 Yb\n0.225966 0.952216 0.111779 Yb\n0.725966 0.047784 0.388221 Yb\n0.274034 0.452216 0.888221 Yb\n0.225966 0.452216 0.388221 Yb\n0.774034 0.047784 0.888221 Yb\n0.274034 0.952216 0.611779 Yb\n0.725966 0.547784 0.111779 Yb\n0.650205 0.884246 0.706638 Br\n0.349795 0.615754 0.206638 Br\n0.849795 0.384246 0.293362 Br\n0.150205 0.115754 0.793362 Br\n0.349795 0.115754 0.293362 Br\n0.650205 0.384246 0.793362 Br\n0.150205 0.615754 0.706638 Br\n0.849795 0.884246 0.206638 Br\n0.501306 0.736419 0.470794 Br\n0.498694 0.763581 0.970794 Br\n0.998694 0.236419 0.529206 Br\n0.001306 0.263581 0.029206 Br\n0.498694 0.263581 0.529206 Br\n0.501306 0.236419 0.029206 Br\n0.001306 0.763581 0.470794 Br\n0.998694 0.736419 0.970794 Br\n",
"nsites": 24,
"nelements": 2,
"elements": [
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],
"chemical_system": "Br-Yb",
"density": 6.232230805660363,
"density_atomic": 0.033827486877011384,
"volume": 709.4822056175274,
"volume_molar": 17.802507120600055,
"formula_full": "Yb8 Br16",
"formula_reduced": "YbBr2",
"formula_anonymous": "AB2",
"energy": -96.92449655,
"energy_per_atom": -4.038520689583334,
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"updated_at": "2021-11-28T01:38:28.424000Z",
"spacegroup": 61
},
{
"id": "mp-1192662",
"created_at": "2022-09-04T14:46:25.781247Z",
"structure_string": "Sr2 Cu18 Sn8\n1.0\n-4.347922 4.347922 6.292315\n4.347922 -4.347922 6.292315\n4.347922 4.347922 -6.292315\nSr Cu Sn\n2 18 8\ndirect\n0.750000 0.750000 0.000000 Sr\n0.250000 0.250000 0.000000 Sr\n0.434371 0.934371 0.717819 Cu\n0.216552 0.716552 0.282181 Cu\n0.934371 0.216552 0.500000 Cu\n0.716552 0.434371 0.500000 Cu\n0.565629 0.065629 0.282181 Cu\n0.783448 0.283448 0.717819 Cu\n0.065629 0.783448 0.500000 Cu\n0.283448 0.565629 0.500000 Cu\n0.056145 0.202744 0.258889 Cu\n0.943855 0.797256 0.741111 Cu\n0.556145 0.297256 0.853401 Cu\n0.443855 0.702744 0.146599 Cu\n0.797256 0.056145 0.853401 Cu\n0.202744 0.943855 0.146599 Cu\n0.702744 0.556145 0.258889 Cu\n0.297256 0.443855 0.741111 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.059325 0.559325 0.868889 Sn\n0.690435 0.190435 0.131111 Sn\n0.559325 0.690435 0.500000 Sn\n0.190435 0.059325 0.500000 Sn\n0.940675 0.440675 0.131111 Sn\n0.309565 0.809565 0.868889 Sn\n0.440675 0.309565 0.500000 Sn\n0.809565 0.940675 0.500000 Sn\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Cu",
"Sn"
],
"chemical_system": "Cu-Sn-Sr",
"density": 7.917743366633129,
"density_atomic": 0.058846968548872156,
"volume": 475.81040604914284,
"volume_molar": 10.233561572502477,
"formula_full": "Sr2 Cu18 Sn8",
"formula_reduced": "SrCu9Sn4",
"formula_anonymous": "AB4C9",
"energy": -113.08139470000002,
"energy_per_atom": -4.038621239285715,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:35.582000Z",
"spacegroup": 140
},
{
"id": "mp-1219979",
"created_at": "2022-09-04T14:47:27.891771Z",
"structure_string": "Pr1 Ga3 Au1\n1.0\n4.335606 0.000000 0.000000\n0.000000 4.335606 0.000000\n2.167803 2.167803 5.546428\nPr Ga Au\n1 3 1\ndirect\n0.987918 0.987918 0.024163 Pr\n0.750067 0.250067 0.499865 Ga\n0.250067 0.750067 0.499865 Ga\n0.392349 0.392349 0.215303 Ga\n0.619598 0.619598 0.760803 Au\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pr",
"Ga",
"Au"
],
"chemical_system": "Au-Ga-Pr",
"density": 8.712799890263748,
"density_atomic": 0.04795755211711458,
"volume": 104.2588660027886,
"volume_molar": 12.55723133093543,
"formula_full": "Pr1 Ga3 Au1",
"formula_reduced": "PrGa3Au",
"formula_anonymous": "ABC3",
"energy": -20.19319863,
"energy_per_atom": -4.038639726,
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"band_gap": 0.0,
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"total_magnetization": 0.0023197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.148000Z",
"spacegroup": 107
},
{
"id": "mp-1198248",
"created_at": "2022-09-04T14:39:06.403824Z",
"structure_string": "In8 Bi12 Se28 I4\n1.0\n4.204902 0.000000 0.000000\n0.000000 13.711679 0.000000\n0.000000 0.000000 27.326821\nIn Bi Se I\n8 12 28 4\ndirect\n0.250000 0.915689 0.533774 In\n0.250000 0.584311 0.033774 In\n0.750000 0.084311 0.466226 In\n0.750000 0.415689 0.966226 In\n0.250000 0.958528 0.947299 In\n0.250000 0.541472 0.447299 In\n0.750000 0.041472 0.052701 In\n0.750000 0.458528 0.552701 In\n0.250000 0.074207 0.685961 Bi\n0.250000 0.425793 0.185961 Bi\n0.750000 0.925793 0.314039 Bi\n0.750000 0.574207 0.814039 Bi\n0.250000 0.449425 0.692038 Bi\n0.250000 0.050575 0.192038 Bi\n0.750000 0.550575 0.307962 Bi\n0.750000 0.949425 0.807962 Bi\n0.250000 0.296614 0.843663 Bi\n0.250000 0.203386 0.343663 Bi\n0.750000 0.703386 0.156337 Bi\n0.750000 0.796614 0.656337 Bi\n0.250000 0.379058 0.509776 Se\n0.250000 0.120942 0.009776 Se\n0.750000 0.620942 0.490224 Se\n0.750000 0.879058 0.990224 Se\n0.250000 0.110440 0.527134 Se\n0.250000 0.389560 0.027134 Se\n0.750000 0.889560 0.472866 Se\n0.750000 0.610440 0.972866 Se\n0.250000 0.753907 0.587981 Se\n0.250000 0.746093 0.087981 Se\n0.750000 0.246093 0.412019 Se\n0.750000 0.253907 0.912019 Se\n0.250000 0.891693 0.731254 Se\n0.250000 0.608307 0.231254 Se\n0.750000 0.108307 0.268746 Se\n0.750000 0.391693 0.768746 Se\n0.250000 0.625568 0.742048 Se\n0.250000 0.874432 0.242048 Se\n0.750000 0.374432 0.257952 Se\n0.750000 0.125568 0.757952 Se\n0.250000 0.049751 0.863205 Se\n0.250000 0.450249 0.363205 Se\n0.750000 0.950249 0.136795 Se\n0.750000 0.549751 0.636795 Se\n0.250000 0.483663 0.878595 Se\n0.250000 0.016337 0.378595 Se\n0.750000 0.516337 0.121405 Se\n0.750000 0.983663 0.621405 Se\n0.250000 0.766492 0.866122 I\n0.250000 0.733508 0.366122 I\n0.750000 0.233508 0.133878 I\n0.750000 0.266492 0.633878 I\n",
"nsites": 52,
"nelements": 4,
"elements": [
"In",
"Bi",
"Se",
"I"
],
"chemical_system": "Bi-I-In-Se",
"density": 6.476221492240727,
"density_atomic": 0.03300408641171139,
"volume": 1575.562472819971,
"volume_molar": 18.24665189902988,
"formula_full": "In8 Bi12 Se28 I4",
"formula_reduced": "In2Bi3Se7I",
"formula_anonymous": "AB2C3D7",
"energy": -210.01382901,
"energy_per_atom": -4.038727480961539,
"energy_above_hull": null,
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"energy_uncorrected": -195.28182901,
"band_gap": 1.1486999999999998,
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"updated_at": "2021-11-28T01:34:39.326000Z",
"spacegroup": 62
},
{
"id": "mp-8234",
"created_at": "2022-09-04T14:39:15.182652Z",
"structure_string": "Ba2 Te6\n1.0\n8.087979 0.000000 0.000000\n0.000000 8.087979 0.000000\n0.000000 0.000000 4.414176\nBa Te\n2 6\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.802550 0.697450 0.503109 Te\n0.302550 0.802550 0.496891 Te\n0.000000 0.500000 0.107531 Te\n0.500000 0.000000 0.892469 Te\n0.197450 0.302550 0.503109 Te\n0.697450 0.197450 0.496891 Te\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ba-Te",
"density": 5.982170912509023,
"density_atomic": 0.027705137628276647,
"volume": 288.7551077109602,
"volume_molar": 21.736548797554548,
"formula_full": "Ba2 Te6",
"formula_reduced": "BaTe3",
"formula_anonymous": "AB3",
"energy": -32.31056846,
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"updated_at": "2021-11-28T01:34:31.178000Z",
"spacegroup": 113
},
{
"id": "mp-10089",
"created_at": "2022-09-04T14:45:58.785182Z",
"structure_string": "Ba10 Sb8\n1.0\n4.576931 -9.013712 0.000000\n4.576931 9.013712 0.000000\n0.000000 0.000000 9.197422\nBa Sb\n10 8\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.314550 0.022435 0.664206 Ba\n0.522435 0.814550 0.835794 Ba\n0.185450 0.477565 0.164206 Ba\n0.977565 0.685450 0.335794 Ba\n0.685450 0.977565 0.335794 Ba\n0.477565 0.185450 0.164206 Ba\n0.814550 0.522435 0.835794 Ba\n0.022435 0.314550 0.664206 Ba\n0.886821 0.886821 0.612905 Sb\n0.386821 0.386821 0.887095 Sb\n0.613179 0.613179 0.112905 Sb\n0.113179 0.113179 0.387095 Sb\n0.198138 0.801862 0.000000 Sb\n0.301862 0.698138 0.500000 Sb\n0.801862 0.198138 0.000000 Sb\n0.698138 0.301862 0.500000 Sb\n",
"nsites": 18,
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"elements": [
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"density": 5.136328539177757,
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"volume": 758.8818254619465,
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"formula_full": "Ba10 Sb8",
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"energy": -72.70112942,
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"updated_at": "2021-11-28T01:37:09.037000Z",
"spacegroup": 64
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{
"id": "mp-1094407",
"created_at": "2022-09-04T14:46:54.549200Z",
"structure_string": "Y3 Mg3\n1.0\n1.806215 -8.608935 0.000000\n1.806215 8.608935 0.000000\n0.000000 0.000000 5.453057\nY Mg\n3 3\ndirect\n0.990704 0.009296 0.000000 Y\n0.671118 0.328882 0.000000 Y\n0.112130 0.887870 0.500000 Y\n0.332821 0.667179 0.000000 Mg\n0.443127 0.556873 0.500000 Mg\n0.783433 0.216567 0.500000 Mg\n",
"nsites": 6,
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"elements": [
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"density": 3.325596059711116,
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"volume": 169.5855742663372,
"volume_molar": 17.02113665162194,
"formula_full": "Y3 Mg3",
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"formula_anonymous": "AB",
"energy": -24.23380064,
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"updated_at": "2021-11-28T01:37:42.599000Z",
"spacegroup": 38
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{
"id": "mp-1189295",
"created_at": "2022-09-04T14:39:43.304242Z",
"structure_string": "Ge2 N4 F12\n1.0\n2.630903 -4.556857 0.000000\n2.630903 4.556857 0.000000\n0.000000 0.000000 9.500656\nGe N F\n2 4 12\ndirect\n0.666667 0.333333 0.750483 Ge\n0.333333 0.666667 0.250483 Ge\n0.666667 0.333333 0.365171 N\n0.333333 0.666667 0.865171 N\n0.000000 0.000000 0.091472 N\n0.000000 0.000000 0.591472 N\n0.830093 0.169907 0.860400 F\n0.339813 0.169907 0.860400 F\n0.830093 0.660187 0.860400 F\n0.169907 0.830093 0.360400 F\n0.660187 0.830093 0.360400 F\n0.169907 0.339813 0.360400 F\n0.505011 0.494989 0.635088 F\n0.989979 0.494989 0.635088 F\n0.505011 0.010021 0.635088 F\n0.494989 0.505011 0.135088 F\n0.010021 0.505011 0.135088 F\n0.494989 0.989979 0.135088 F\n",
"nsites": 18,
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"elements": [
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"density": 3.1292744558062213,
"density_atomic": 0.07901666208539437,
"volume": 227.80005539271144,
"volume_molar": 7.621355548392808,
"formula_full": "Ge2 N4 F12",
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"formula_anonymous": "AB2C6",
"energy": -72.70267581,
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"updated_at": "2021-11-28T01:34:35.717000Z",
"spacegroup": 186
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{
"id": "mp-12342",
"created_at": "2022-09-04T14:42:56.067043Z",
"structure_string": "Cs2 Nd2 Zn2 Te6\n1.0\n2.263768 -8.670158 0.000000\n2.263768 8.670158 0.000000\n0.000000 0.000000 12.040625\nCs Nd Zn Te\n2 2 2 6\ndirect\n0.253566 0.746434 0.750000 Cs\n0.746434 0.253566 0.250000 Cs\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.535279 0.464721 0.750000 Zn\n0.464721 0.535279 0.250000 Zn\n0.620806 0.379194 0.565398 Te\n0.379194 0.620806 0.434602 Te\n0.060545 0.939455 0.250000 Te\n0.939455 0.060545 0.750000 Te\n0.620806 0.379194 0.934602 Te\n0.379194 0.620806 0.065398 Te\n",
"nsites": 12,
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"elements": [
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"Zn",
"Te"
],
"chemical_system": "Cs-Nd-Te-Zn",
"density": 5.096741610173374,
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"volume": 472.64814177987773,
"volume_molar": 23.719613664590504,
"formula_full": "Cs2 Nd2 Zn2 Te6",
"formula_reduced": "CsNdZnTe3",
"formula_anonymous": "ABCD3",
"energy": -48.46902388,
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"updated_at": "2021-11-28T01:35:59.692000Z",
"spacegroup": 63
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{
"id": "mp-1097179",
"created_at": "2022-09-04T14:43:58.257778Z",
"structure_string": "Zn1 Si1 Tc2\n1.0\n-4.898943 5.234991 7.403640\n4.898943 -5.234991 7.403640\n4.898943 5.234991 -7.403640\nZn Si Tc\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Si\n0.000000 0.230168 0.230168 Tc\n0.000000 0.769832 0.769832 Tc\n",
"nsites": 4,
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"volume": 759.4927110613962,
"volume_molar": 114.34430030514342,
"formula_full": "Zn1 Si1 Tc2",
"formula_reduced": "ZnSiTc2",
"formula_anonymous": "ABC2",
"energy": -16.15696021,
"energy_per_atom": -4.0392400525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.15696021,
"band_gap": 0.3946999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9997825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.606000Z",
"spacegroup": 71
},
{
"id": "mp-1186174",
"created_at": "2022-09-04T14:39:46.278758Z",
"structure_string": "Na1 Pm2 Sn1\n1.0\n0.000000 3.863011 3.863011\n3.863011 0.000000 3.863011\n3.863011 3.863011 0.000000\nNa Pm Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Pm",
"Sn"
],
"chemical_system": "Na-Pm-Sn",
"density": 6.217604366617249,
"density_atomic": 0.03469382321991805,
"volume": 115.29429819955855,
"volume_molar": 17.357962314578906,
"formula_full": "Na1 Pm2 Sn1",
"formula_reduced": "NaPm2Sn",
"formula_anonymous": "ABC2",
"energy": -16.15703957,
"energy_per_atom": -4.0392598925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.15703957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0108177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.455000Z",
"spacegroup": 225
}
]
}