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{
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"structure_string": "Na12 Rh4\n1.0\n5.075736 0.000000 0.000000\n0.000000 8.791626 0.000000\n0.000000 0.000000 9.020444\nNa Rh\n12 4\ndirect\n0.250000 0.881793 0.554329 Na\n0.250000 0.618207 0.054329 Na\n0.750000 0.118207 0.445671 Na\n0.750000 0.381793 0.945671 Na\n0.250000 0.961686 0.901351 Na\n0.250000 0.538314 0.401351 Na\n0.750000 0.038314 0.098649 Na\n0.750000 0.461686 0.598649 Na\n0.250000 0.258330 0.709242 Na\n0.250000 0.241670 0.209242 Na\n0.750000 0.741670 0.290758 Na\n0.750000 0.758330 0.790758 Na\n0.250000 0.592303 0.732131 Rh\n0.250000 0.907697 0.232131 Rh\n0.750000 0.407697 0.267869 Rh\n0.750000 0.092303 0.767869 Rh\n",
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{
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{
"id": "mp-980004",
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"structure_string": "Sm2 Ga4 Co2\n1.0\n2.063260 -8.896650 0.000000\n2.063260 8.896650 0.000000\n0.000000 0.000000 4.089138\nSm Ga Co\n2 4 2\ndirect\n0.142505 0.857495 0.000000 Sm\n0.857495 0.142505 0.000000 Sm\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.291949 0.708051 0.500000 Ga\n0.708051 0.291949 0.500000 Ga\n0.426682 0.573318 0.500000 Co\n0.573318 0.426682 0.500000 Co\n",
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},
{
"id": "mp-17885",
"created_at": "2022-09-04T14:48:03.337658Z",
"structure_string": "Ba8 Ge8 Te20\n1.0\n9.364862 0.000000 0.000000\n0.000000 10.100318 0.000000\n0.000000 0.000000 13.619469\nBa Ge Te\n8 8 20\ndirect\n0.603423 0.919533 0.334292 Ba\n0.396577 0.419533 0.665708 Ba\n0.896577 0.919533 0.834292 Ba\n0.103423 0.419533 0.165708 Ba\n0.560121 0.436589 0.318098 Ba\n0.439879 0.936589 0.681902 Ba\n0.939879 0.436589 0.818098 Ba\n0.060121 0.936589 0.181902 Ba\n0.178445 0.730069 0.522328 Ge\n0.821555 0.230069 0.477672 Ge\n0.321555 0.730069 0.022328 Ge\n0.678445 0.230069 0.977672 Ge\n0.024423 0.563247 0.435054 Ge\n0.975577 0.063247 0.564946 Ge\n0.475577 0.563247 0.935054 Ge\n0.524423 0.063247 0.064946 Ge\n0.201229 0.364315 0.417001 Te\n0.798771 0.864315 0.582999 Te\n0.298771 0.364315 0.917001 Te\n0.701229 0.864315 0.082999 Te\n0.177886 0.973369 0.446482 Te\n0.822114 0.473369 0.553518 Te\n0.322114 0.973369 0.946482 Te\n0.677886 0.473369 0.053518 Te\n0.875955 0.656759 0.286583 Te\n0.124045 0.156759 0.713417 Te\n0.624045 0.656759 0.786583 Te\n0.375955 0.156759 0.213417 Te\n0.157619 0.701739 0.714815 Te\n0.842381 0.201739 0.285185 Te\n0.342381 0.701739 0.214815 Te\n0.657619 0.201739 0.785185 Te\n0.453476 0.681880 0.495394 Te\n0.546524 0.181880 0.504606 Te\n0.046524 0.681880 0.995394 Te\n0.953476 0.181880 0.004606 Te\n",
"nsites": 36,
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"formula_full": "Ba8 Ge8 Te20",
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"spacegroup": 33
},
{
"id": "mp-21589",
"created_at": "2022-09-04T14:48:00.663731Z",
"structure_string": "Ga9 Ni13\n1.0\n3.951121 4.975802 0.000000\n-3.951121 4.975802 0.000000\n0.000000 4.949126 6.882082\nGa Ni\n9 13\ndirect\n0.171437 0.750668 0.308953 Ga\n0.249332 0.828563 0.691047 Ga\n0.828563 0.249332 0.691047 Ga\n0.750668 0.171437 0.308953 Ga\n0.829572 0.829572 0.112759 Ga\n0.170428 0.170428 0.887241 Ga\n0.291915 0.291915 0.167341 Ga\n0.708085 0.708085 0.832659 Ga\n0.500000 0.500000 0.500000 Ga\n0.065170 0.542259 0.660919 Ni\n0.457741 0.934830 0.339081 Ni\n0.934830 0.457741 0.339081 Ni\n0.542259 0.065170 0.660919 Ni\n0.550870 0.550870 0.178754 Ni\n0.449130 0.449130 0.821246 Ni\n0.741798 0.741798 0.512365 Ni\n0.258202 0.258202 0.487635 Ni\n0.259901 0.740099 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.740099 0.259901 0.000000 Ni\n",
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"density": 8.532837073420756,
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"formula_full": "Ga9 Ni13",
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"updated_at": "2021-11-28T01:38:29.021000Z",
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{
"id": "mp-863012",
"created_at": "2022-09-04T14:47:58.376296Z",
"structure_string": "Cd4 H40 C12 N4 Cl12\n1.0\n6.835618 0.000000 0.000000\n0.000000 9.186837 0.000000\n0.000000 0.000000 14.585366\nCd H C N Cl\n4 40 12 4 12\ndirect\n0.000000 0.500000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.250000 0.958371 0.755800 H\n0.250000 0.541629 0.255800 H\n0.750000 0.041629 0.244200 H\n0.750000 0.458371 0.744200 H\n0.250000 0.245760 0.663119 H\n0.250000 0.254240 0.163119 H\n0.750000 0.754240 0.336881 H\n0.750000 0.745760 0.836881 H\n0.119001 0.196579 0.765485 H\n0.380999 0.303421 0.265485 H\n0.619001 0.803421 0.234515 H\n0.880999 0.696579 0.734515 H\n0.880999 0.803421 0.234515 H\n0.619001 0.696579 0.734515 H\n0.380999 0.196579 0.765485 H\n0.119001 0.303421 0.265485 H\n0.065640 0.057045 0.583158 H\n0.434360 0.442955 0.083158 H\n0.565640 0.942955 0.416842 H\n0.934360 0.557045 0.916842 H\n0.934360 0.942955 0.416842 H\n0.565640 0.557045 0.916842 H\n0.434360 0.057045 0.583158 H\n0.065640 0.442955 0.083158 H\n0.075696 0.870667 0.621609 H\n0.424304 0.629333 0.121609 H\n0.575696 0.129333 0.378391 H\n0.924304 0.370667 0.878391 H\n0.924304 0.129333 0.378391 H\n0.575696 0.370667 0.878391 H\n0.424304 0.870667 0.621609 H\n0.075696 0.629333 0.121609 H\n0.942259 0.005588 0.686218 H\n0.557741 0.494412 0.186218 H\n0.442259 0.994412 0.313782 H\n0.057741 0.505588 0.813782 H\n0.057741 0.994412 0.313782 H\n0.442259 0.505588 0.813782 H\n0.557741 0.005588 0.686218 H\n0.942259 0.494412 0.186218 H\n0.250000 0.176891 0.724390 C\n0.250000 0.323109 0.224390 C\n0.750000 0.823109 0.275610 C\n0.750000 0.676891 0.775610 C\n0.069902 0.985031 0.642793 C\n0.430098 0.514969 0.142793 C\n0.569902 0.014969 0.357207 C\n0.930098 0.485031 0.857207 C\n0.930098 0.014969 0.357207 C\n0.569902 0.485031 0.857207 C\n0.430098 0.985031 0.642793 C\n0.069902 0.514969 0.142793 C\n0.250000 0.020923 0.695944 N\n0.250000 0.479077 0.195944 N\n0.750000 0.979077 0.304056 N\n0.750000 0.520923 0.804056 N\n0.250000 0.574783 0.634187 Cl\n0.250000 0.925217 0.134187 Cl\n0.750000 0.425217 0.365813 Cl\n0.750000 0.074783 0.865813 Cl\n0.250000 0.653099 0.391784 Cl\n0.250000 0.846901 0.891784 Cl\n0.750000 0.346901 0.608216 Cl\n0.750000 0.153099 0.108216 Cl\n0.250000 0.281960 0.472200 Cl\n0.250000 0.218040 0.972200 Cl\n0.750000 0.718040 0.527800 Cl\n0.750000 0.781960 0.027800 Cl\n",
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"formula_full": "Cd4 H40 C12 N4 Cl12",
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{
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"structure_string": "Tm5 Re2 O12\n1.0\n2.812424 6.142437 0.000000\n-2.812424 6.142437 0.000000\n0.000000 2.290406 7.088435\nTm Re O\n5 2 12\ndirect\n0.802265 0.802265 0.359492 Tm\n0.197735 0.197735 0.640508 Tm\n0.185647 0.185647 0.177538 Tm\n0.814353 0.814353 0.822462 Tm\n0.500000 0.500000 0.500000 Tm\n0.284984 0.715016 0.000000 Re\n0.715016 0.284984 0.000000 Re\n0.412821 0.921801 0.912838 O\n0.078199 0.587179 0.087162 O\n0.587179 0.078199 0.087162 O\n0.921801 0.412821 0.912838 O\n0.598562 0.094215 0.572557 O\n0.905785 0.401438 0.427443 O\n0.401438 0.905785 0.427443 O\n0.000713 0.000713 0.819077 O\n0.999287 0.999287 0.180923 O\n0.497937 0.497937 0.791619 O\n0.502063 0.502063 0.208381 O\n0.094215 0.598562 0.572557 O\n",
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{
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{
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{
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"structure_string": "Hg5 N1 Cl11\n1.0\n0.024817 0.000000 -6.584468\n-5.464186 -7.428738 2.885271\n-5.464186 7.428738 2.885271\nHg N Cl\n5 1 11\ndirect\n0.500000 0.000000 0.000000 Hg\n0.812952 0.144776 0.484315 Hg\n0.812952 0.484315 0.144776 Hg\n0.187048 0.855224 0.515685 Hg\n0.187048 0.515685 0.855224 Hg\n0.500000 0.500000 0.500000 N\n0.887209 0.147813 0.147813 Cl\n0.112791 0.852187 0.852187 Cl\n0.430239 0.081501 0.331431 Cl\n0.430239 0.331431 0.081501 Cl\n0.569761 0.918499 0.668569 Cl\n0.569761 0.668569 0.918499 Cl\n0.193984 0.201830 0.639504 Cl\n0.193984 0.639504 0.201830 Cl\n0.806016 0.798170 0.360496 Cl\n0.806016 0.360496 0.798170 Cl\n0.000000 0.500000 0.500000 Cl\n",
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{
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],
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"formula_full": "H16 Pt2 N4 Cl4 O4",
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},
{
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"structure_string": "Sm6 Ta2 O14\n1.0\n3.801825 -5.396711 0.000000\n3.801825 5.396711 0.000000\n0.000000 0.000000 7.667574\nSm Ta O\n6 2 14\ndirect\n0.500000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.534926 0.999930 0.750000 Sm\n0.999930 0.534926 0.250000 Sm\n0.465074 0.000070 0.250000 Sm\n0.000070 0.465074 0.750000 Sm\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.683385 0.929339 0.469306 O\n0.929339 0.683385 0.530694 O\n0.683385 0.929339 0.030694 O\n0.929339 0.683385 0.969306 O\n0.316615 0.070661 0.530694 O\n0.070661 0.316615 0.469306 O\n0.316615 0.070661 0.969306 O\n0.070661 0.316615 0.030694 O\n0.938724 0.061276 0.750000 O\n0.061276 0.938724 0.250000 O\n0.369760 0.630239 0.750000 O\n0.630239 0.369760 0.250000 O\n0.634926 0.365074 0.750000 O\n0.365074 0.634926 0.250000 O\n",
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"elements": [
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],
"chemical_system": "O-Sm-Ta",
"density": 7.853379700457981,
"density_atomic": 0.06992193288209762,
"volume": 314.63661104873063,
"volume_molar": 8.612663454476488,
"formula_full": "Sm6 Ta2 O14",
"formula_reduced": "Sm3TaO7",
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"updated_at": "2021-11-28T01:38:26.209000Z",
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}
]
}