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{
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{
"id": "mp-20866",
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"structure_string": "Ge4 Rh4\n1.0\n4.925866 0.000000 0.000000\n0.000000 4.925866 0.000000\n0.000000 0.000000 4.925866\nGe Rh\n4 4\ndirect\n0.162984 0.337016 0.662984 Ge\n0.337016 0.662984 0.162984 Ge\n0.662984 0.162984 0.337016 Ge\n0.837016 0.837016 0.837016 Ge\n0.873408 0.626592 0.373408 Rh\n0.626592 0.373408 0.873408 Rh\n0.373408 0.873408 0.626592 Rh\n0.126592 0.126592 0.126592 Rh\n",
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{
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"structure_string": "Li8 Ti12 Mn4 O32\n1.0\n8.526641 0.000000 0.000000\n0.000000 8.526641 0.000000\n0.000000 0.000000 8.526641\nLi Ti Mn O\n8 12 4 32\ndirect\n0.626320 0.373680 0.873680 Li\n0.747263 0.247263 0.252737 Li\n0.752737 0.752737 0.752737 Li\n0.873680 0.626320 0.373680 Li\n0.126320 0.126320 0.126320 Li\n0.247263 0.252737 0.747263 Li\n0.252737 0.747263 0.247263 Li\n0.373680 0.873680 0.626320 Li\n0.617044 0.122166 0.628538 Ti\n0.622166 0.871462 0.382956 Ti\n0.628538 0.617044 0.122166 Ti\n0.871462 0.382956 0.622166 Ti\n0.877834 0.128538 0.882956 Ti\n0.882956 0.877834 0.128538 Ti\n0.117044 0.377834 0.371462 Ti\n0.122166 0.628538 0.617044 Ti\n0.128538 0.882956 0.877834 Ti\n0.371462 0.117044 0.377834 Ti\n0.377834 0.371462 0.117044 Ti\n0.382956 0.622166 0.871462 Ti\n0.501435 0.998565 0.001435 Mn\n0.998565 0.001435 0.501435 Mn\n0.001435 0.501435 0.998565 Mn\n0.498565 0.498565 0.498565 Mn\n0.603427 0.628768 0.892495 O\n0.607505 0.396573 0.128768 O\n0.611346 0.111346 0.388654 O\n0.628768 0.892495 0.603427 O\n0.623655 0.647149 0.357499 O\n0.639429 0.860571 0.139429 O\n0.642501 0.123655 0.852851 O\n0.647149 0.357499 0.623655 O\n0.852851 0.642501 0.123655 O\n0.857499 0.876345 0.352851 O\n0.860571 0.139429 0.639429 O\n0.876345 0.352851 0.857499 O\n0.871232 0.107505 0.103427 O\n0.888654 0.888654 0.888654 O\n0.892495 0.603427 0.628768 O\n0.896573 0.371232 0.392495 O\n0.103427 0.871232 0.107505 O\n0.107505 0.103427 0.871232 O\n0.111346 0.388654 0.611346 O\n0.128768 0.607505 0.396573 O\n0.123655 0.852851 0.642501 O\n0.139429 0.639429 0.860571 O\n0.142501 0.376345 0.147149 O\n0.147149 0.142501 0.376345 O\n0.352851 0.857499 0.876345 O\n0.357499 0.623655 0.647149 O\n0.360571 0.360571 0.360571 O\n0.376345 0.147149 0.142501 O\n0.371232 0.392495 0.896573 O\n0.388654 0.611346 0.111346 O\n0.392495 0.896573 0.371232 O\n0.396573 0.128768 0.607505 O\n",
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],
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"formula_full": "Li8 Ti12 Mn4 O32",
"formula_reduced": "Li2Ti3MnO8",
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"energy": -478.29139785,
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"spacegroup": 198
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{
"id": "mp-1225097",
"created_at": "2022-09-04T14:42:57.225606Z",
"structure_string": "Fe4 Ni4 Mo12 N4\n1.0\n6.653246 0.000000 0.000000\n0.000000 6.653246 0.000000\n0.000000 0.000000 6.653246\nFe Ni Mo N\n4 4 12 4\ndirect\n0.178312 0.821688 0.321688 Fe\n0.321688 0.178312 0.821688 Fe\n0.821688 0.321688 0.178312 Fe\n0.678312 0.678312 0.678312 Fe\n0.565268 0.434732 0.934732 Ni\n0.434732 0.934732 0.565268 Ni\n0.934732 0.565268 0.434732 Ni\n0.065268 0.065268 0.065268 Ni\n0.802482 0.953308 0.371829 Mo\n0.697518 0.046692 0.871829 Mo\n0.197518 0.453308 0.128171 Mo\n0.302482 0.546692 0.628171 Mo\n0.953308 0.371829 0.802482 Mo\n0.046692 0.871829 0.697518 Mo\n0.453308 0.128171 0.197518 Mo\n0.546692 0.628171 0.302482 Mo\n0.371829 0.802482 0.953308 Mo\n0.871829 0.697518 0.046692 Mo\n0.128171 0.197518 0.453308 Mo\n0.628171 0.302482 0.546692 Mo\n0.874690 0.125310 0.625310 N\n0.625310 0.874690 0.125310 N\n0.125310 0.625310 0.874690 N\n0.374690 0.374690 0.374690 N\n",
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"density": 9.390369113369362,
"density_atomic": 0.08149115947798105,
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"formula_full": "Fe4 Ni4 Mo12 N4",
"formula_reduced": "FeNiMo3N",
"formula_anonymous": "ABCD3",
"energy": -226.50943392,
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{
"id": "mp-1147651",
"created_at": "2022-09-04T14:42:58.622429Z",
"structure_string": "Sn4 Au4\n1.0\n5.686019 0.000000 0.000000\n0.000000 5.686019 0.000000\n0.000000 0.000000 5.686019\nSn Au\n4 4\ndirect\n0.155158 0.344842 0.655158 Sn\n0.344842 0.655158 0.155158 Sn\n0.655158 0.155158 0.344842 Sn\n0.844842 0.844842 0.844842 Sn\n0.834499 0.665501 0.334499 Au\n0.665501 0.334499 0.834499 Au\n0.334499 0.834499 0.665501 Au\n0.165501 0.165501 0.165501 Au\n",
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"density": 11.405820086322574,
"density_atomic": 0.04351761315982043,
"volume": 183.83361170612994,
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"formula_full": "Sn4 Au4",
"formula_reduced": "SnAu",
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"updated_at": "2021-11-28T01:36:02.591000Z",
"spacegroup": 198
},
{
"id": "mp-1102366",
"created_at": "2022-09-04T14:42:59.661353Z",
"structure_string": "Sb4 Rh4 Se4\n1.0\n6.261449 0.000000 0.000000\n0.000000 6.261449 0.000000\n0.000000 0.000000 6.261449\nSb Rh Se\n4 4 4\ndirect\n0.877244 0.377244 0.122756 Sb\n0.377244 0.122756 0.877244 Sb\n0.122756 0.877244 0.377244 Sb\n0.622756 0.622756 0.622756 Sb\n0.505056 0.005056 0.494944 Rh\n0.005056 0.494944 0.505056 Rh\n0.494944 0.505056 0.005056 Rh\n0.994944 0.994944 0.994944 Rh\n0.121922 0.621922 0.878078 Se\n0.621922 0.878078 0.121922 Se\n0.878078 0.121922 0.621922 Se\n0.378078 0.378078 0.378078 Se\n",
"nsites": 12,
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],
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"density": 8.215287927330385,
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"volume": 245.4847639307491,
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"formula_full": "Sb4 Rh4 Se4",
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"spacegroup": 198
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{
"id": "mp-1193111",
"created_at": "2022-09-04T14:43:01.666209Z",
"structure_string": "K12 As4 S12\n1.0\n9.525793 0.000000 0.000000\n0.000000 9.525793 0.000000\n0.000000 0.000000 9.525793\nK As S\n12 4 12\ndirect\n0.059498 0.559498 0.940502 K\n0.559498 0.940502 0.059498 K\n0.940502 0.059498 0.559498 K\n0.440502 0.440502 0.440502 K\n0.567476 0.067476 0.432524 K\n0.067476 0.432524 0.567476 K\n0.432524 0.567476 0.067476 K\n0.932524 0.932524 0.932524 K\n0.826846 0.326846 0.173154 K\n0.326846 0.173154 0.826846 K\n0.173154 0.826846 0.326846 K\n0.673154 0.673154 0.673154 K\n0.272138 0.772138 0.727862 As\n0.772138 0.727862 0.272138 As\n0.727862 0.272138 0.772138 As\n0.227862 0.227862 0.227862 As\n0.252521 0.845319 0.956081 S\n0.043919 0.752521 0.654681 S\n0.345319 0.543919 0.747479 S\n0.752521 0.654681 0.043919 S\n0.543919 0.747479 0.345319 S\n0.845319 0.956081 0.252521 S\n0.747479 0.345319 0.543919 S\n0.956081 0.252521 0.845319 S\n0.654681 0.043919 0.752521 S\n0.247479 0.154681 0.456081 S\n0.456081 0.247479 0.154681 S\n0.154681 0.456081 0.247479 S\n",
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"formula_full": "K12 As4 S12",
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{
"id": "mp-21164",
"created_at": "2022-09-04T14:43:02.925792Z",
"structure_string": "Sr4 Ge4 Pt4\n1.0\n6.692063 0.000000 0.000000\n0.000000 6.692063 0.000000\n0.000000 0.000000 6.692063\nSr Ge Pt\n4 4 4\ndirect\n0.135841 0.135841 0.135841 Sr\n0.364159 0.864159 0.635841 Sr\n0.635841 0.364159 0.864159 Sr\n0.864159 0.635841 0.364159 Sr\n0.165478 0.334522 0.665478 Ge\n0.334522 0.665478 0.165478 Ge\n0.665478 0.165478 0.334522 Ge\n0.834522 0.834522 0.834522 Ge\n0.582605 0.917395 0.082605 Pt\n0.917395 0.082605 0.582605 Pt\n0.082605 0.582605 0.917395 Pt\n0.417395 0.417395 0.417395 Pt\n",
"nsites": 12,
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"density": 7.875497774213262,
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"volume": 299.69538992897793,
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"formula_full": "Sr4 Ge4 Pt4",
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"spacegroup": 198
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{
"id": "mp-1193929",
"created_at": "2022-09-04T14:39:12.019184Z",
"structure_string": "Sr4 Ru6 Cl1 O18\n1.0\n-4.677141 4.677141 4.677141\n4.677141 -4.677141 4.677141\n4.677141 4.677141 -4.677141\nSr Ru Cl O\n4 6 1 18\ndirect\n0.000000 0.000000 0.374389 Sr\n0.625611 0.625611 0.625611 Sr\n0.000000 0.374389 0.000000 Sr\n0.374389 0.000000 0.000000 Sr\n0.500000 0.663451 0.163451 Ru\n0.336549 0.836549 0.500000 Ru\n0.836549 0.500000 0.336549 Ru\n0.500000 0.336549 0.836549 Ru\n0.163451 0.500000 0.663451 Ru\n0.663451 0.163451 0.500000 Ru\n0.000000 0.000000 0.000000 Cl\n0.647197 0.956199 0.266464 O\n0.380733 0.733536 0.689735 O\n0.690998 0.310265 0.043801 O\n0.689735 0.380733 0.733536 O\n0.043801 0.690998 0.310265 O\n0.266464 0.647197 0.956199 O\n0.310265 0.043801 0.690998 O\n0.956199 0.266464 0.647197 O\n0.733536 0.689735 0.380733 O\n0.352803 0.619267 0.309002 O\n0.619267 0.309002 0.352803 O\n0.309002 0.352803 0.619267 O\n0.626578 0.626578 0.000000 O\n0.626578 0.000000 0.626578 O\n0.000000 0.373422 0.373422 O\n0.373422 0.000000 0.373422 O\n0.000000 0.626578 0.626578 O\n0.373422 0.373422 0.000000 O\n",
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],
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"formula_full": "Sr4 Ru6 Cl1 O18",
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{
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"created_at": "2022-09-04T14:39:22.321966Z",
"structure_string": "Si1 Bi12 O20\n1.0\n-5.123002 5.123002 5.123002\n5.123002 -5.123002 5.123002\n5.123002 5.123002 -5.123002\nSi Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Si\n0.161472 0.858935 0.667385 Bi\n0.808450 0.141065 0.302537 Bi\n0.838528 0.505913 0.697463 Bi\n0.494087 0.332615 0.191550 Bi\n0.332615 0.191550 0.494087 Bi\n0.667385 0.161472 0.858935 Bi\n0.141065 0.302537 0.808450 Bi\n0.697463 0.838528 0.505913 Bi\n0.858935 0.667385 0.161472 Bi\n0.302537 0.808450 0.141065 Bi\n0.505913 0.697463 0.838528 Bi\n0.191550 0.494087 0.332615 Bi\n0.000000 0.000000 0.188230 O\n0.000000 0.188230 0.000000 O\n0.188230 0.000000 0.000000 O\n0.811770 0.811770 0.811770 O\n0.000000 0.000000 0.605583 O\n0.000000 0.605583 0.000000 O\n0.605583 0.000000 0.000000 O\n0.394417 0.394417 0.394417 O\n0.643467 0.878740 0.259663 O\n0.380923 0.121260 0.764727 O\n0.356533 0.616196 0.235273 O\n0.383804 0.740337 0.619077 O\n0.740337 0.619077 0.383804 O\n0.619077 0.383804 0.740337 O\n0.616196 0.235273 0.356533 O\n0.764727 0.380923 0.121260 O\n0.878740 0.259663 0.643467 O\n0.235273 0.356533 0.616196 O\n0.121260 0.764727 0.380923 O\n0.259663 0.643467 0.878740 O\n",
"nsites": 33,
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"elements": [
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"volume": 537.8158133513418,
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"formula_full": "Si1 Bi12 O20",
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"energy": -210.23376846,
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},
{
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"created_at": "2022-09-04T14:39:23.629412Z",
"structure_string": "Mn1 Bi12 O20\n1.0\n-5.152544 5.152544 5.152544\n5.152544 -5.152544 5.152544\n5.152544 5.152544 -5.152544\nMn Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.192678 0.495817 0.333515 Bi\n0.504183 0.696861 0.837698 Bi\n0.303139 0.807322 0.140837 Bi\n0.859163 0.666485 0.162302 Bi\n0.696861 0.837698 0.504183 Bi\n0.140837 0.303139 0.807322 Bi\n0.666485 0.162302 0.859163 Bi\n0.333515 0.192678 0.495817 Bi\n0.495817 0.333515 0.192678 Bi\n0.837698 0.504183 0.696861 Bi\n0.807322 0.140837 0.303139 Bi\n0.162302 0.859163 0.666485 Bi\n0.389263 0.389263 0.389263 O\n0.610737 0.000000 0.000000 O\n0.000000 0.610737 0.000000 O\n0.000000 0.000000 0.610737 O\n0.619848 0.381828 0.739396 O\n0.618172 0.238021 0.357568 O\n0.761979 0.380152 0.119547 O\n0.880453 0.260604 0.642432 O\n0.238021 0.357568 0.618172 O\n0.119547 0.761979 0.380152 O\n0.260604 0.642432 0.880453 O\n0.739396 0.619848 0.381828 O\n0.381828 0.739396 0.619848 O\n0.357568 0.618172 0.238021 O\n0.380152 0.119547 0.761979 O\n0.642432 0.880453 0.260604 O\n0.793751 0.793751 0.793751 O\n0.206249 0.000000 0.000000 O\n0.000000 0.206249 0.000000 O\n0.000000 0.000000 0.206249 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Mn-O",
"density": 8.748267368053709,
"density_atomic": 0.060309929557723095,
"volume": 547.1735789115032,
"volume_molar": 9.985322158660729,
"formula_full": "Mn1 Bi12 O20",
"formula_reduced": "Mn(Bi3O5)4",
"formula_anonymous": "AB12C20",
"energy": -208.2814267,
"energy_per_atom": -6.311558384848484,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -192.8734267,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.0002168,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.597000Z",
"spacegroup": 197
},
{
"id": "mp-1207815",
"created_at": "2022-09-04T14:39:33.463333Z",
"structure_string": "Yb4 Rh6 Pb19\n1.0\n-5.957734 5.957734 5.957734\n5.957734 -5.957734 5.957734\n5.957734 5.957734 -5.957734\nYb Rh Pb\n4 6 19\ndirect\n0.648931 0.648931 0.648931 Yb\n0.351069 0.000000 0.000000 Yb\n0.000000 0.351069 0.000000 Yb\n0.000000 0.000000 0.351069 Yb\n0.382302 0.882302 0.500000 Rh\n0.617698 0.117698 0.500000 Rh\n0.882302 0.500000 0.382302 Rh\n0.117698 0.500000 0.617698 Rh\n0.500000 0.382302 0.882302 Rh\n0.500000 0.617698 0.117698 Rh\n0.695599 0.695599 0.000000 Pb\n0.304401 0.304401 0.000000 Pb\n0.695599 0.000000 0.695599 Pb\n0.304401 0.000000 0.304401 Pb\n0.000000 0.695599 0.695599 Pb\n0.000000 0.304401 0.304401 Pb\n0.000000 0.000000 0.000000 Pb\n0.371604 0.609171 0.326167 Pb\n0.628396 0.954564 0.237568 Pb\n0.716996 0.390829 0.762432 Pb\n0.609171 0.326167 0.371604 Pb\n0.283004 0.045436 0.673833 Pb\n0.954564 0.237568 0.628396 Pb\n0.390829 0.762432 0.716996 Pb\n0.045436 0.673833 0.283004 Pb\n0.326167 0.371604 0.609171 Pb\n0.762432 0.716996 0.390829 Pb\n0.673833 0.283004 0.045436 Pb\n0.237568 0.628396 0.954564 Pb\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"Rh",
"Pb"
],
"chemical_system": "Pb-Rh-Yb",
"density": 10.299273687461906,
"density_atomic": 0.034284252073752824,
"volume": 845.8694078440078,
"volume_molar": 17.56532634004987,
"formula_full": "Yb4 Rh6 Pb19",
"formula_reduced": "Yb4Rh6Pb19",
"formula_anonymous": "A4B6C19",
"energy": -121.56860994999998,
"energy_per_atom": -4.19202103275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -121.56860994999998,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:44.309000Z",
"spacegroup": 197
},
{
"id": "mp-1210683",
"created_at": "2022-09-04T14:39:34.582900Z",
"structure_string": "Nd4 Rh6 Pb19\n1.0\n-5.937661 5.937661 5.937661\n5.937661 -5.937661 5.937661\n5.937661 5.937661 -5.937661\nNd Rh Pb\n4 6 19\ndirect\n0.659268 0.659268 0.659268 Nd\n0.340732 0.000000 0.000000 Nd\n0.000000 0.340732 0.000000 Nd\n0.000000 0.000000 0.340732 Nd\n0.379106 0.879106 0.500000 Rh\n0.620894 0.120894 0.500000 Rh\n0.879106 0.500000 0.379106 Rh\n0.120894 0.500000 0.620894 Rh\n0.500000 0.379106 0.879106 Rh\n0.500000 0.620894 0.120894 Rh\n0.693475 0.693475 0.000000 Pb\n0.306525 0.306525 0.000000 Pb\n0.693475 0.000000 0.693475 Pb\n0.306525 0.000000 0.306525 Pb\n0.000000 0.693475 0.693475 Pb\n0.000000 0.306525 0.306525 Pb\n0.000000 0.000000 0.000000 Pb\n0.371324 0.601104 0.331333 Pb\n0.628676 0.960009 0.229781 Pb\n0.730229 0.398896 0.770219 Pb\n0.601104 0.331333 0.371324 Pb\n0.269771 0.039991 0.668667 Pb\n0.960009 0.229781 0.628676 Pb\n0.398896 0.770219 0.730229 Pb\n0.039991 0.668667 0.269771 Pb\n0.331333 0.371324 0.601104 Pb\n0.770219 0.730229 0.398896 Pb\n0.668667 0.269771 0.039991 Pb\n0.229781 0.628676 0.960009 Pb\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"Rh",
"Pb"
],
"chemical_system": "Nd-Pb-Rh",
"density": 10.175644765372475,
"density_atomic": 0.03463313537197633,
"volume": 837.348385831263,
"volume_molar": 17.38837877460226,
"formula_full": "Nd4 Rh6 Pb19",
"formula_reduced": "Nd4Rh6Pb19",
"formula_anonymous": "A4B6C19",
"energy": -134.05595325,
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"formation_energy": null,
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"energy_uncorrected": -134.05595325,
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"updated_at": "2021-11-28T01:34:31.812000Z",
"spacegroup": 197
}
]
}