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{
"id": "mp-1220072",
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{
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},
{
"id": "mp-1079127",
"created_at": "2022-09-04T14:41:26.116914Z",
"structure_string": "Ti4 H6\n1.0\n4.356223 0.000000 0.000000\n0.000000 4.356223 0.000000\n0.000000 0.000000 4.405216\nTi H\n4 6\ndirect\n0.737938 0.262062 0.000000 Ti\n0.262062 0.737938 0.000000 Ti\n0.262062 0.262062 0.500000 Ti\n0.737938 0.737938 0.500000 Ti\n0.500000 0.000000 0.750000 H\n0.500000 0.000000 0.250000 H\n0.000000 0.500000 0.750000 H\n0.000000 0.500000 0.250000 H\n0.000000 0.000000 0.750000 H\n0.000000 0.000000 0.250000 H\n",
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"volume": 83.5963691899626,
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"formula_full": "Ti4 H6",
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{
"id": "mp-1111615",
"created_at": "2022-09-04T14:41:33.971440Z",
"structure_string": "K2 Na1 Tm1 Cl6\n1.0\n0.000000 5.327317 5.327317\n5.327317 0.000000 5.327317\n5.327317 5.327317 0.000000\nK Na Tm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tm\n0.756780 0.243220 0.243220 Cl\n0.243220 0.243220 0.756780 Cl\n0.243220 0.756780 0.756780 Cl\n0.243220 0.756780 0.243220 Cl\n0.756780 0.243220 0.756780 Cl\n0.756780 0.756780 0.243220 Cl\n",
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{
"id": "mp-1228480",
"created_at": "2022-09-04T14:41:34.002414Z",
"structure_string": "Ba8 Si43 Ni3\n1.0\n7.341672 -7.340178 0.000000\n7.341672 7.340178 0.000000\n0.002989 0.000000 10.381635\nBa Si Ni\n8 43 3\ndirect\n0.253982 0.253982 0.253982 Ba\n0.746018 0.746018 0.746018 Ba\n0.500000 0.740830 0.259170 Ba\n0.740830 0.259170 0.500000 Ba\n0.259170 0.500000 0.740830 Ba\n0.000000 0.740370 0.259630 Ba\n0.740370 0.259630 0.000000 Ba\n0.259630 0.000000 0.740370 Ba\n0.434227 0.434227 0.434227 Si\n0.065614 0.065614 0.065614 Si\n0.063948 0.433280 0.065675 Si\n0.433596 0.064327 0.434081 Si\n0.433280 0.065675 0.063948 Si\n0.064327 0.434081 0.433596 Si\n0.065675 0.063948 0.433280 Si\n0.434081 0.433596 0.064327 Si\n0.565919 0.935673 0.566404 Si\n0.934325 0.566720 0.936052 Si\n0.934386 0.934386 0.934386 Si\n0.565773 0.565773 0.565773 Si\n0.935673 0.566404 0.565919 Si\n0.566720 0.936052 0.934325 Si\n0.566404 0.565919 0.935673 Si\n0.936052 0.934325 0.566720 Si\n0.249797 0.567710 0.381231 Si\n0.567710 0.381231 0.249797 Si\n0.381231 0.249797 0.567710 Si\n0.250054 0.943277 0.136630 Si\n0.943277 0.136630 0.250054 Si\n0.136630 0.250054 0.943277 Si\n0.249808 0.555782 0.133889 Si\n0.930793 0.378385 0.250020 Si\n0.250020 0.930793 0.378385 Si\n0.555782 0.133889 0.249808 Si\n0.378385 0.250020 0.930793 Si\n0.133889 0.249808 0.555782 Si\n0.621615 0.069207 0.749980 Si\n0.750192 0.866111 0.444218 Si\n0.432290 0.750203 0.618769 Si\n0.866111 0.444218 0.750192 Si\n0.749980 0.621615 0.069207 Si\n0.056723 0.749946 0.863370 Si\n0.863370 0.056723 0.749946 Si\n0.749946 0.863370 0.056723 Si\n0.618769 0.432290 0.750203 Si\n0.750203 0.618769 0.432290 Si\n0.069207 0.749980 0.621615 Si\n0.444218 0.750192 0.866111 Si\n0.000000 0.250091 0.749909 Si\n0.250091 0.749909 0.000000 Si\n0.749909 0.000000 0.250091 Si\n0.500000 0.250260 0.749740 Ni\n0.250260 0.749740 0.500000 Ni\n0.749740 0.500000 0.250260 Ni\n",
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"formula_full": "Ba8 Si43 Ni3",
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"spacegroup": 155
},
{
"id": "mp-1222442",
"created_at": "2022-09-04T14:41:26.154098Z",
"structure_string": "Li5 Au1 O4\n1.0\n4.804102 2.388339 0.000000\n-4.804102 2.388339 0.000000\n0.000000 1.055593 4.658776\nLi Au O\n5 1 4\ndirect\n0.790398 0.209602 0.500000 Li\n0.284327 0.715673 0.000000 Li\n0.715673 0.284327 0.000000 Li\n0.209602 0.790398 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Au\n0.598496 0.892745 0.250200 O\n0.107255 0.401504 0.749800 O\n0.892745 0.598496 0.250200 O\n0.401504 0.107255 0.749800 O\n",
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{
"id": "mp-768974",
"created_at": "2022-09-04T14:41:26.158536Z",
"structure_string": "Ba4 Y12 Cl44\n1.0\n7.437598 0.000000 0.000000\n0.000000 9.402369 0.000000\n0.000000 0.000000 35.112229\nBa Y Cl\n4 12 44\ndirect\n0.228999 0.902255 0.210689 Ba\n0.271001 0.097745 0.710689 Ba\n0.728999 0.597745 0.789311 Ba\n0.771001 0.402255 0.289311 Ba\n0.243344 0.252739 0.088681 Y\n0.240651 0.588104 0.968085 Y\n0.232903 0.939933 0.850212 Y\n0.267097 0.060067 0.350212 Y\n0.259349 0.411896 0.468085 Y\n0.256656 0.747261 0.588681 Y\n0.743344 0.247261 0.911319 Y\n0.740651 0.911896 0.031915 Y\n0.732903 0.560067 0.149788 Y\n0.767097 0.439933 0.649788 Y\n0.759349 0.088104 0.531915 Y\n0.756656 0.752739 0.411319 Y\n0.047823 0.112648 0.894778 Cl\n0.034494 0.450442 0.121160 Cl\n0.107600 0.237523 0.300878 Cl\n0.016590 0.769969 0.001654 Cl\n0.032242 0.594569 0.434649 Cl\n0.042537 0.947932 0.559346 Cl\n0.071386 0.327363 0.672985 Cl\n0.222848 0.130459 0.794779 Cl\n0.249625 0.140372 0.156854 Cl\n0.233173 0.413616 0.026825 Cl\n0.243171 0.254347 0.405860 Cl\n0.256829 0.745653 0.905860 Cl\n0.266827 0.586384 0.526825 Cl\n0.250375 0.859628 0.656854 Cl\n0.277152 0.869541 0.294779 Cl\n0.428614 0.672637 0.172985 Cl\n0.457463 0.052068 0.059346 Cl\n0.467758 0.405431 0.934649 Cl\n0.483410 0.230031 0.501654 Cl\n0.392400 0.762477 0.800878 Cl\n0.465506 0.549558 0.621160 Cl\n0.452177 0.887352 0.394778 Cl\n0.547823 0.387352 0.105222 Cl\n0.534494 0.049558 0.878840 Cl\n0.607600 0.262477 0.699122 Cl\n0.516590 0.730031 0.998346 Cl\n0.532242 0.905431 0.565351 Cl\n0.542537 0.552068 0.440654 Cl\n0.571386 0.172637 0.327015 Cl\n0.722848 0.369541 0.205221 Cl\n0.749625 0.359628 0.843146 Cl\n0.733173 0.086384 0.973175 Cl\n0.743171 0.245653 0.594140 Cl\n0.756829 0.754347 0.094140 Cl\n0.766827 0.913616 0.473175 Cl\n0.750375 0.640372 0.343146 Cl\n0.777152 0.630459 0.705221 Cl\n0.928614 0.827363 0.827015 Cl\n0.957463 0.447932 0.940654 Cl\n0.967758 0.094569 0.065351 Cl\n0.983410 0.269969 0.498346 Cl\n0.892400 0.737523 0.199122 Cl\n0.965506 0.950442 0.378840 Cl\n0.952177 0.612648 0.605222 Cl\n",
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{
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"structure_string": "Tb2 Zn40 Fe4\n1.0\n0.000000 7.037696 7.037696\n7.037696 0.000000 7.037696\n7.037696 7.037696 0.000000\nTb Zn Fe\n2 40 4\ndirect\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Tb\n0.625000 0.625000 0.625000 Zn\n0.125000 0.625000 0.625000 Zn\n0.298101 0.569074 0.834724 Zn\n0.951899 0.951899 0.680926 Zn\n0.680926 0.415276 0.951899 Zn\n0.951899 0.415276 0.951899 Zn\n0.415276 0.951899 0.680926 Zn\n0.415276 0.951899 0.951899 Zn\n0.680926 0.951899 0.951899 Zn\n0.834724 0.569074 0.298101 Zn\n0.298101 0.569074 0.298101 Zn\n0.569074 0.298101 0.834724 Zn\n0.298101 0.298101 0.834724 Zn\n0.569074 0.834724 0.298101 Zn\n0.834724 0.298101 0.569074 Zn\n0.298101 0.298101 0.569074 Zn\n0.298101 0.834724 0.298101 Zn\n0.680926 0.951899 0.415276 Zn\n0.951899 0.951899 0.415276 Zn\n0.951899 0.415276 0.680926 Zn\n0.951899 0.680926 0.415276 Zn\n0.415276 0.680926 0.951899 Zn\n0.951899 0.680926 0.951899 Zn\n0.834724 0.298101 0.298101 Zn\n0.569074 0.298101 0.298101 Zn\n0.298101 0.834724 0.569074 Zn\n0.864381 0.864381 0.135619 Zn\n0.114381 0.385619 0.385619 Zn\n0.385619 0.114381 0.114381 Zn\n0.114381 0.114381 0.385619 Zn\n0.114381 0.385619 0.114381 Zn\n0.385619 0.114381 0.385619 Zn\n0.135619 0.864381 0.135619 Zn\n0.135619 0.864381 0.864381 Zn\n0.864381 0.135619 0.135619 Zn\n0.864381 0.135619 0.864381 Zn\n0.385619 0.385619 0.114381 Zn\n0.135619 0.135619 0.864381 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n",
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{
"id": "mp-1185160",
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"structure_string": "La3 Tm1\n1.0\n-2.605869 2.605869 5.252815\n2.605869 -2.605869 5.252815\n2.605869 2.605869 -5.252815\nLa Tm\n3 1\ndirect\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 Tm\n",
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"spacegroup": 139
},
{
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"structure_string": "Rb2 Mg2 Br6 O12\n1.0\n-6.075957 -2.948528 1.072020\n-6.075957 2.948528 1.072020\n3.397587 0.000000 -14.532476\nRb Mg Br O\n2 2 6 12\ndirect\n0.275727 0.724273 0.750000 Rb\n0.724273 0.275727 0.250000 Rb\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.535137 0.098584 0.801027 Br\n0.901416 0.464863 0.698973 Br\n0.464863 0.901416 0.198973 Br\n0.098584 0.535137 0.301027 Br\n0.354613 0.782301 0.956215 O\n0.217699 0.645387 0.543785 O\n0.645387 0.217699 0.043785 O\n0.782301 0.354613 0.456215 O\n0.205272 0.619282 0.022719 O\n0.380718 0.794728 0.477281 O\n0.794728 0.380718 0.977281 O\n0.619282 0.205272 0.522719 O\n0.131296 0.072925 0.150633 O\n0.927075 0.868704 0.349367 O\n0.868704 0.927075 0.849367 O\n0.072925 0.131296 0.650633 O\n",
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"elements": [
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],
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"density_atomic": 0.04406842609564959,
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"volume_molar": 13.665431905666589,
"formula_full": "Rb2 Mg2 Br6 O12",
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{
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},
{
"id": "mp-772938",
"created_at": "2022-09-04T14:41:26.033558Z",
"structure_string": "Li4 Ta8 O22\n1.0\n12.463003 -3.135287 0.000000\n12.463003 3.135287 0.000000\n11.674267 0.000000 5.372892\nLi Ta O\n4 8 22\ndirect\n0.648926 0.648926 0.648926 Li\n0.851074 0.851074 0.851074 Li\n0.148926 0.148926 0.148926 Li\n0.351074 0.351074 0.351074 Li\n0.108026 0.750000 0.391974 Ta\n0.608026 0.891974 0.250000 Ta\n0.500000 0.500000 0.500000 Ta\n0.750000 0.391974 0.108026 Ta\n0.250000 0.608026 0.891974 Ta\n0.391974 0.108026 0.750000 Ta\n0.000000 0.000000 0.000000 Ta\n0.891974 0.250000 0.608026 Ta\n0.502308 0.750000 0.997692 O\n0.002308 0.497692 0.250000 O\n0.234402 0.751676 0.422002 O\n0.077998 0.748324 0.265598 O\n0.093908 0.093908 0.093908 O\n0.734402 0.922002 0.251676 O\n0.748324 0.265598 0.077998 O\n0.577998 0.765598 0.248324 O\n0.593908 0.593908 0.593908 O\n0.750000 0.997692 0.502308 O\n0.751676 0.422002 0.234402 O\n0.248324 0.577998 0.765598 O\n0.250000 0.002308 0.497692 O\n0.406092 0.406092 0.406092 O\n0.422002 0.234402 0.751676 O\n0.251676 0.734402 0.922002 O\n0.265598 0.077998 0.748324 O\n0.906092 0.906092 0.906092 O\n0.922002 0.251676 0.734402 O\n0.765598 0.248324 0.577998 O\n0.997692 0.502308 0.750000 O\n0.497692 0.250000 0.002308 O\n",
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"elements": [
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],
"chemical_system": "Li-O-Ta",
"density": 7.2265146338490736,
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"volume": 419.8924907488904,
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"formula_full": "Li4 Ta8 O22",
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"updated_at": "2021-11-28T01:35:27.044000Z",
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}
]
}