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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=10238",
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"results": [
{
"id": "mp-758795",
"created_at": "2022-09-04T14:40:57.855699Z",
"structure_string": "Li8 Fe8 Si12 O36\n1.0\n7.324470 0.000000 0.000000\n0.000000 10.657702 0.000000\n0.000000 4.547969 11.528643\nLi Fe Si O\n8 8 12 36\ndirect\n0.040489 0.953304 0.635004 Li\n0.459511 0.953304 0.135004 Li\n0.924892 0.535676 0.655378 Li\n0.424892 0.464324 0.844622 Li\n0.575108 0.535676 0.155378 Li\n0.075108 0.464324 0.344622 Li\n0.540489 0.046696 0.864996 Li\n0.959511 0.046696 0.364996 Li\n0.103260 0.940315 0.923286 Fe\n0.396740 0.940315 0.423286 Fe\n0.363527 0.569250 0.561493 Fe\n0.863527 0.430750 0.938507 Fe\n0.136473 0.569250 0.061493 Fe\n0.636473 0.430750 0.438507 Fe\n0.603260 0.059685 0.576714 Fe\n0.896740 0.059685 0.076714 Fe\n0.457135 0.768884 0.936873 Si\n0.843943 0.760780 0.853514 Si\n0.525446 0.741838 0.705303 Si\n0.042865 0.768884 0.436873 Si\n0.656057 0.760780 0.353514 Si\n0.974554 0.741838 0.205303 Si\n0.025446 0.258162 0.794697 Si\n0.343943 0.239220 0.646486 Si\n0.957135 0.231116 0.563127 Si\n0.474554 0.258162 0.294697 Si\n0.156057 0.239220 0.146486 Si\n0.542865 0.231116 0.063127 Si\n0.369101 0.901372 0.953699 O\n0.986237 0.885153 0.801926 O\n0.494627 0.875631 0.589877 O\n0.679263 0.801875 0.927337 O\n0.130899 0.901372 0.453699 O\n0.402205 0.755789 0.812244 O\n0.744655 0.734443 0.743132 O\n0.513763 0.885153 0.301926 O\n0.401971 0.626572 0.039695 O\n0.005373 0.875631 0.089877 O\n0.932936 0.619091 0.938534 O\n0.820737 0.801875 0.427337 O\n0.097795 0.755789 0.312244 O\n0.472717 0.597787 0.696657 O\n0.755345 0.734443 0.243132 O\n0.098029 0.626572 0.539695 O\n0.567064 0.619091 0.438534 O\n0.027283 0.597787 0.196657 O\n0.972717 0.402213 0.803343 O\n0.432936 0.380909 0.561466 O\n0.901971 0.373428 0.460305 O\n0.244655 0.265557 0.756868 O\n0.527283 0.402213 0.303343 O\n0.902205 0.244211 0.687756 O\n0.179263 0.198125 0.572663 O\n0.067064 0.380909 0.061466 O\n0.994627 0.124369 0.910123 O\n0.598029 0.373428 0.960305 O\n0.486237 0.114847 0.698074 O\n0.255345 0.265557 0.256868 O\n0.597795 0.244211 0.187756 O\n0.869101 0.098628 0.546301 O\n0.320737 0.198125 0.072663 O\n0.505373 0.124369 0.410123 O\n0.013763 0.114847 0.198074 O\n0.630899 0.098628 0.046301 O\n",
"nsites": 64,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Si",
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"density_atomic": 0.07111512959563235,
"volume": 899.9491439291515,
"volume_molar": 8.468156908723204,
"formula_full": "Li8 Fe8 Si12 O36",
"formula_reduced": "Li2Fe2(SiO3)3",
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"energy": -494.69234221,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.508000Z",
"spacegroup": 14
},
{
"id": "mp-865910",
"created_at": "2022-09-04T14:40:57.857145Z",
"structure_string": "Cd2 Ag6\n1.0\n2.974816 -5.152532 0.000000\n2.974816 5.152532 0.000000\n0.000000 0.000000 4.879521\nCd Ag\n2 6\ndirect\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n0.165538 0.331075 0.250000 Ag\n0.668925 0.834462 0.250000 Ag\n0.165538 0.834462 0.250000 Ag\n0.834462 0.668925 0.750000 Ag\n0.331075 0.165538 0.750000 Ag\n0.834462 0.165538 0.750000 Ag\n",
"nsites": 8,
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"elements": [
"Cd",
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"chemical_system": "Ag-Cd",
"density": 9.680396092495629,
"density_atomic": 0.05348130470717906,
"volume": 149.58498196335364,
"volume_molar": 11.26027271206721,
"formula_full": "Cd2 Ag6",
"formula_reduced": "CdAg3",
"formula_anonymous": "AB3",
"energy": -19.20501466,
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"updated_at": "2021-11-28T01:35:00.408000Z",
"spacegroup": 194
},
{
"id": "mp-1104825",
"created_at": "2022-09-04T14:40:57.858458Z",
"structure_string": "Ca4 Ni6 Ge4\n1.0\n0.000000 3.992535 0.000000\n0.000000 0.000000 7.028601\n9.043092 0.000000 0.000000\nCa Ni Ge\n4 6 4\ndirect\n0.000000 0.830502 0.250000 Ca\n0.000000 0.169498 0.750000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.184738 0.250000 Ni\n0.500000 0.815262 0.750000 Ni\n0.000000 0.153358 0.073174 Ni\n0.000000 0.846642 0.926826 Ni\n0.000000 0.153358 0.426826 Ni\n0.000000 0.846642 0.573174 Ni\n0.000000 0.399602 0.250000 Ge\n0.000000 0.600398 0.750000 Ge\n0.500000 0.000000 0.000000 Ge\n0.500000 0.000000 0.500000 Ge\n",
"nsites": 14,
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"elements": [
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"Ni",
"Ge"
],
"chemical_system": "Ca-Ge-Ni",
"density": 5.254695983321911,
"density_atomic": 0.055168790727384794,
"volume": 253.76666436610242,
"volume_molar": 10.915846950059608,
"formula_full": "Ca4 Ni6 Ge4",
"formula_reduced": "Ca2Ni3Ge2",
"formula_anonymous": "A2B2C3",
"energy": -68.23743998,
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"updated_at": "2021-11-28T01:34:58.911000Z",
"spacegroup": 51
},
{
"id": "mp-29372",
"created_at": "2022-09-04T14:40:57.864308Z",
"structure_string": "Cs16 Ga8 Sb16\n1.0\n8.555201 0.000000 0.000000\n0.000000 11.406032 0.000000\n0.000000 0.000000 18.382540\nCs Ga Sb\n16 8 16\ndirect\n0.869978 0.447818 0.364354 Cs\n0.369978 0.552182 0.135646 Cs\n0.130022 0.947818 0.635646 Cs\n0.630022 0.052182 0.864354 Cs\n0.130022 0.552182 0.635646 Cs\n0.630022 0.447818 0.864354 Cs\n0.869978 0.052182 0.364354 Cs\n0.369978 0.947818 0.135646 Cs\n0.376231 0.466498 0.372198 Cs\n0.876231 0.533502 0.127802 Cs\n0.623769 0.966498 0.627802 Cs\n0.123769 0.033502 0.872198 Cs\n0.623769 0.533502 0.627802 Cs\n0.123769 0.466498 0.872198 Cs\n0.376231 0.033502 0.372198 Cs\n0.876231 0.966498 0.127802 Cs\n0.107533 0.750000 0.421703 Ga\n0.607533 0.250000 0.078297 Ga\n0.392467 0.750000 0.921703 Ga\n0.859704 0.750000 0.921222 Ga\n0.359704 0.250000 0.578778 Ga\n0.140296 0.250000 0.078778 Ga\n0.640296 0.750000 0.421222 Ga\n0.892467 0.250000 0.578297 Ga\n0.702840 0.750000 0.281492 Sb\n0.373354 0.250000 0.987486 Sb\n0.126646 0.250000 0.487486 Sb\n0.873354 0.750000 0.512514 Sb\n0.456009 0.750000 0.781858 Sb\n0.956009 0.250000 0.718142 Sb\n0.543991 0.250000 0.218142 Sb\n0.043991 0.750000 0.281858 Sb\n0.202840 0.250000 0.218508 Sb\n0.297160 0.250000 0.718508 Sb\n0.797160 0.750000 0.781492 Sb\n0.374466 0.750000 0.495119 Sb\n0.125534 0.750000 0.995119 Sb\n0.625534 0.250000 0.504881 Sb\n0.626646 0.750000 0.012514 Sb\n0.874466 0.250000 0.004881 Sb\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Ga",
"Sb"
],
"chemical_system": "Cs-Ga-Sb",
"density": 4.288325627555932,
"density_atomic": 0.02229921980778268,
"volume": 1793.784730802086,
"volume_molar": 27.006060355072176,
"formula_full": "Cs16 Ga8 Sb16",
"formula_reduced": "Cs2GaSb2",
"formula_anonymous": "AB2C2",
"energy": -124.60281102,
"energy_per_atom": -3.1150702755,
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"updated_at": "2021-11-28T01:35:12.143000Z",
"spacegroup": 62
},
{
"id": "mp-720430",
"created_at": "2022-09-04T14:40:57.866264Z",
"structure_string": "Ca2 B6 H14 O18\n1.0\n6.522119 0.000000 0.000000\n1.362577 6.532483 0.000000\n0.101392 0.464013 8.419419\nCa B H O\n2 6 14 18\ndirect\n0.755371 0.011371 0.376343 Ca\n0.244629 0.988629 0.623657 Ca\n0.514832 0.316226 0.798855 B\n0.485168 0.683774 0.201145 B\n0.834150 0.287835 0.632044 B\n0.165850 0.712165 0.367956 B\n0.300686 0.039819 0.264645 B\n0.699314 0.960181 0.735355 B\n0.349109 0.569190 0.899581 H\n0.650891 0.430810 0.100419 H\n0.850824 0.457193 0.420800 H\n0.149176 0.542807 0.579200 H\n0.356209 0.317639 0.349361 H\n0.643791 0.682361 0.650639 H\n0.269600 0.252855 0.064717 H\n0.730400 0.747145 0.935283 H\n0.052775 0.373243 0.779407 H\n0.947225 0.626757 0.220593 H\n0.772904 0.050374 0.029563 H\n0.227096 0.949626 0.970437 H\n0.938533 0.165744 0.103838 H\n0.061467 0.834256 0.896162 H\n0.672185 0.403880 0.735681 O\n0.327815 0.596120 0.264319 O\n0.354256 0.421231 0.890276 O\n0.645744 0.578769 0.109724 O\n0.507875 0.113953 0.777722 O\n0.492125 0.886047 0.222278 O\n0.795423 0.337616 0.462502 O\n0.204577 0.662384 0.537498 O\n0.851298 0.061992 0.652376 O\n0.148702 0.938008 0.347624 O\n0.380777 0.169846 0.378984 O\n0.619223 0.830154 0.621016 O\n0.787814 0.152858 0.107207 O\n0.212186 0.847142 0.892793 O\n0.198922 0.152373 0.120918 O\n0.801078 0.847627 0.879082 O\n0.042978 0.333476 0.670665 O\n0.957022 0.666524 0.329335 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O",
"density": 2.069790344025401,
"density_atomic": 0.11150924144985529,
"volume": 358.71466328633977,
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"formula_full": "Ca2 B6 H14 O18",
"formula_reduced": "CaB3H7O9",
"formula_anonymous": "AB3C7D9",
"energy": -265.70938341,
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{
"id": "mp-1224663",
"created_at": "2022-09-04T14:40:57.872723Z",
"structure_string": "Gd1 Al1 Ga1\n1.0\n2.224963 -3.853749 0.000000\n2.224963 3.853749 0.000000\n0.000000 0.000000 3.714484\nGd Al Ga\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Gd\n0.000000 0.000000 0.500000 Al\n0.333333 0.666667 0.500000 Ga\n",
"nsites": 3,
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"elements": [
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],
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"density_atomic": 0.047096273921049356,
"volume": 63.69930676531017,
"volume_molar": 12.786873055170604,
"formula_full": "Gd1 Al1 Ga1",
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"energy": -22.5558901,
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{
"id": "mp-976184",
"created_at": "2022-09-04T14:40:57.872044Z",
"structure_string": "Hf8 Co8 Si14\n1.0\n-6.430764 6.430764 2.523379\n6.430764 -6.430764 2.523379\n6.430764 6.430764 -2.523379\nHf Co Si\n8 8 14\ndirect\n0.137485 0.137485 0.274971 Hf\n0.862515 0.862515 0.725029 Hf\n0.137485 0.862515 0.000000 Hf\n0.862515 0.137485 0.000000 Hf\n0.303622 0.500000 0.803622 Hf\n0.696378 0.500000 0.196378 Hf\n0.500000 0.696378 0.196378 Hf\n0.500000 0.303622 0.803622 Hf\n0.102061 0.602061 0.204121 Co\n0.397939 0.897939 0.795879 Co\n0.897939 0.102061 0.500000 Co\n0.602061 0.397939 0.500000 Co\n0.602061 0.102061 0.204121 Co\n0.897939 0.397939 0.795879 Co\n0.102061 0.897939 0.500000 Co\n0.397939 0.602061 0.500000 Co\n0.289709 0.289709 0.579418 Si\n0.710291 0.710291 0.420582 Si\n0.289709 0.710291 0.000000 Si\n0.710291 0.289709 0.000000 Si\n0.091814 0.500000 0.591814 Si\n0.908186 0.500000 0.408186 Si\n0.500000 0.908186 0.408186 Si\n0.500000 0.091814 0.591814 Si\n0.250539 0.250539 0.000000 Si\n0.749461 0.749461 0.000000 Si\n0.301398 0.000000 0.301398 Si\n0.698602 0.000000 0.698602 Si\n0.000000 0.698602 0.698602 Si\n0.000000 0.301398 0.301398 Si\n",
"nsites": 30,
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"density": 9.12024410093246,
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"volume": 417.41458475838556,
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"formula_full": "Hf8 Co8 Si14",
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"updated_at": "2021-11-28T01:35:22.435000Z",
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{
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