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{
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"results": [
{
"id": "mp-752626",
"created_at": "2022-09-04T14:42:14.080608Z",
"structure_string": "Li4 V4 O8 F4\n1.0\n13.899160 -0.000002 0.000160\n0.000000 3.507091 -0.000001\n0.000057 -0.000001 4.934650\nLi V O F\n4 4 8 4\ndirect\n0.171932 0.750000 0.628017 Li\n0.328099 0.250000 0.127899 Li\n0.671934 0.750000 0.871968 Li\n0.828090 0.249999 0.372057 Li\n0.082950 0.250000 0.094031 V\n0.417050 0.750001 0.594060 V\n0.582945 0.250000 0.406001 V\n0.917055 0.749999 0.906020 V\n0.061492 0.750000 0.930633 O\n0.111688 0.250000 0.421553 O\n0.388295 0.750000 0.921536 O\n0.438510 0.250002 0.430686 O\n0.561494 0.750000 0.569363 O\n0.611700 0.250000 0.078375 O\n0.888301 0.749999 0.578457 O\n0.938499 0.249999 0.069323 O\n0.209104 0.250001 0.913559 F\n0.290877 0.750002 0.413637 F\n0.709111 0.249998 0.586455 F\n0.790873 0.749998 0.086370 F\n",
"nsites": 20,
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"elements": [
"Li",
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"O",
"F"
],
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"density": 3.0065198332253273,
"density_atomic": 0.08314536643442828,
"volume": 240.5425684878398,
"volume_molar": 7.242906031028558,
"formula_full": "Li4 V4 O8 F4",
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"updated_at": "2021-11-28T01:35:42.616000Z",
"spacegroup": 62
},
{
"id": "mp-626620",
"created_at": "2022-09-04T14:42:14.101595Z",
"structure_string": "Rb2 H2 O2\n1.0\n2.120379 -5.771381 0.000000\n2.120379 5.771381 0.000000\n0.000000 0.000000 4.193434\nRb H O\n2 2 2\ndirect\n0.641777 0.358223 0.263204 Rb\n0.358223 0.641777 0.763204 Rb\n0.957011 0.042989 0.387426 H\n0.042989 0.957011 0.887426 H\n0.889550 0.110450 0.244762 O\n0.110450 0.889550 0.744762 O\n",
"nsites": 6,
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"elements": [
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"H",
"O"
],
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"formula_full": "Rb2 H2 O2",
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"formula_anonymous": "ABC",
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"total_magnetization": 8.47e-05,
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"updated_at": "2021-11-28T01:35:36.513000Z",
"spacegroup": 36
},
{
"id": "mp-29901",
"created_at": "2022-09-04T14:42:14.132427Z",
"structure_string": "Rb8 Cd12 Te16\n1.0\n7.841184 7.419323 0.000000\n-7.841184 7.419323 0.000000\n0.000000 5.795646 11.890437\nRb Cd Te\n8 12 16\ndirect\n0.000000 0.000000 0.000000 Rb\n0.751695 0.755345 0.362948 Rb\n0.755345 0.751695 0.862948 Rb\n0.248305 0.244655 0.637052 Rb\n0.497837 0.502163 0.250000 Rb\n0.502163 0.497837 0.750000 Rb\n0.000000 0.000000 0.500000 Rb\n0.244655 0.248305 0.137052 Rb\n0.407899 0.888386 0.801263 Cd\n0.124628 0.648592 0.410446 Cd\n0.875372 0.351408 0.589554 Cd\n0.648592 0.124628 0.910446 Cd\n0.111614 0.592101 0.698737 Cd\n0.592101 0.111614 0.198737 Cd\n0.888386 0.407899 0.301263 Cd\n0.378585 0.858953 0.543508 Cd\n0.141047 0.621415 0.956492 Cd\n0.621415 0.141047 0.456492 Cd\n0.858953 0.378585 0.043508 Cd\n0.351408 0.875372 0.089554 Cd\n0.342111 0.619934 0.502146 Te\n0.380066 0.657889 0.997854 Te\n0.657889 0.380066 0.497854 Te\n0.619934 0.342111 0.002146 Te\n0.842838 0.157162 0.250000 Te\n0.157162 0.842838 0.750000 Te\n0.117046 0.882954 0.250000 Te\n0.882954 0.117046 0.750000 Te\n0.393479 0.105872 0.879277 Te\n0.606521 0.894128 0.120723 Te\n0.105872 0.393479 0.379277 Te\n0.614699 0.884786 0.607500 Te\n0.115214 0.385301 0.892500 Te\n0.385301 0.115214 0.392500 Te\n0.884786 0.614699 0.107500 Te\n0.894128 0.606521 0.620723 Te\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Cd",
"Te"
],
"chemical_system": "Cd-Rb-Te",
"density": 4.890188918517098,
"density_atomic": 0.02602128655687138,
"volume": 1383.482708332635,
"volume_molar": 23.143132246125425,
"formula_full": "Rb8 Cd12 Te16",
"formula_reduced": "Rb2Cd3Te4",
"formula_anonymous": "A2B3C4",
"energy": -100.73350448,
"energy_per_atom": -2.7981529022222222,
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"total_magnetization": 6.5e-05,
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"updated_at": "2021-11-28T01:35:38.631000Z",
"spacegroup": 15
},
{
"id": "mp-6407",
"created_at": "2022-09-04T14:42:14.222429Z",
"structure_string": "Sb32 Te16 Se32 F160\n1.0\n15.609494 0.000000 0.000000\n0.000000 17.590370 0.000000\n0.000000 0.000000 17.694928\nF Se Sb Te\n160 32 32 16\ndirect\n0.223984 0.965615 0.404110 F\n0.723984 0.534385 0.595890 F\n0.776016 0.465615 0.095890 F\n0.276016 0.034385 0.904110 F\n0.776016 0.034385 0.595890 F\n0.276016 0.465615 0.404110 F\n0.223984 0.534385 0.904110 F\n0.723984 0.965615 0.095890 F\n0.234896 0.971075 0.182132 F\n0.734896 0.528925 0.817868 F\n0.765104 0.471075 0.317868 F\n0.265104 0.028925 0.682132 F\n0.765104 0.028925 0.817868 F\n0.265104 0.471075 0.182132 F\n0.234896 0.528925 0.682132 F\n0.734896 0.971075 0.317868 F\n0.249097 0.861741 0.290280 F\n0.749097 0.638259 0.709720 F\n0.750903 0.361741 0.209720 F\n0.250903 0.138259 0.790280 F\n0.750903 0.138259 0.709720 F\n0.250903 0.361741 0.290280 F\n0.249097 0.638259 0.790280 F\n0.749097 0.861741 0.209720 F\n0.348638 0.987784 0.293686 F\n0.848638 0.512216 0.706314 F\n0.651362 0.487784 0.206314 F\n0.151362 0.012216 0.793686 F\n0.651362 0.012216 0.706314 F\n0.151362 0.487784 0.293686 F\n0.348638 0.512216 0.793686 F\n0.848638 0.987784 0.206314 F\n0.108470 0.949626 0.281590 F\n0.608470 0.550374 0.718410 F\n0.891530 0.449626 0.218410 F\n0.391530 0.050374 0.781590 F\n0.891530 0.050374 0.718410 F\n0.391530 0.449626 0.281590 F\n0.108470 0.550374 0.781590 F\n0.608470 0.949626 0.218410 F\n0.204183 0.075087 0.294798 F\n0.704183 0.424913 0.705202 F\n0.795817 0.575087 0.205202 F\n0.295817 0.924913 0.794798 F\n0.795817 0.924913 0.705202 F\n0.295817 0.575087 0.294798 F\n0.204183 0.424913 0.794798 F\n0.704183 0.075087 0.205202 F\n0.333148 0.094820 0.144798 F\n0.833148 0.405180 0.855202 F\n0.666852 0.594820 0.355202 F\n0.166852 0.905180 0.644798 F\n0.666852 0.905180 0.855202 F\n0.166852 0.594820 0.144798 F\n0.333148 0.405180 0.644798 F\n0.833148 0.094820 0.355202 F\n0.156525 0.107763 0.137301 F\n0.656525 0.392237 0.862699 F\n0.843475 0.607763 0.362699 F\n0.343475 0.892237 0.637301 F\n0.843475 0.892237 0.862699 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F\n0.267417 0.237937 0.637851 F\n0.767417 0.262063 0.362149 F\n0.384912 0.268923 0.024779 F\n0.884912 0.231077 0.975221 F\n0.615088 0.768923 0.475221 F\n0.115088 0.731077 0.524779 F\n0.615088 0.731077 0.975221 F\n0.115088 0.768923 0.024779 F\n0.384912 0.231077 0.524779 F\n0.884912 0.268923 0.475221 F\n0.138803 0.271960 0.036543 F\n0.638803 0.228040 0.963457 F\n0.861197 0.771960 0.463457 F\n0.361197 0.728040 0.536543 F\n0.861197 0.728040 0.963457 F\n0.361197 0.771960 0.036543 F\n0.138803 0.228040 0.536543 F\n0.638803 0.271960 0.463457 F\n0.054187 0.928830 0.932429 F\n0.554187 0.571170 0.067571 F\n0.945813 0.428830 0.567571 F\n0.445813 0.071170 0.432429 F\n0.945813 0.071170 0.067571 F\n0.445813 0.428830 0.932429 F\n0.054187 0.571170 0.432429 F\n0.554187 0.928830 0.567571 F\n0.912334 0.926013 0.020597 F\n0.412334 0.573987 0.979403 F\n0.087666 0.426013 0.479403 F\n0.587666 0.073987 0.520597 F\n0.087666 0.073987 0.979403 F\n0.587666 0.426013 0.020597 F\n0.912334 0.573987 0.520597 F\n0.412334 0.926013 0.479403 F\n0.930944 0.036754 0.917657 F\n0.430944 0.463246 0.082343 F\n0.069056 0.536754 0.582343 F\n0.569056 0.963246 0.417657 F\n0.069056 0.963246 0.082343 F\n0.569056 0.536754 0.917657 F\n0.930944 0.463246 0.417657 F\n0.430944 0.036754 0.582343 F\n0.892849 0.971980 0.452317 F\n0.392849 0.528020 0.547683 F\n0.107151 0.471980 0.047683 F\n0.607151 0.028020 0.952317 F\n0.107151 0.028020 0.547683 F\n0.607151 0.471980 0.452317 F\n0.892849 0.528020 0.952317 F\n0.392849 0.971980 0.047683 F\n0.038461 0.042246 0.405564 F\n0.538461 0.457754 0.594436 F\n0.961539 0.542246 0.094436 F\n0.461539 0.957754 0.905564 F\n0.961539 0.957754 0.594436 F\n0.461539 0.542246 0.405564 F\n0.038461 0.457754 0.905564 F\n0.538461 0.042246 0.094436 F\n0.952765 0.096801 0.526357 F\n0.452765 0.403199 0.473643 F\n0.047235 0.596801 0.973643 F\n0.547235 0.903199 0.026357 F\n0.047235 0.903199 0.473643 F\n0.547235 0.596801 0.526357 F\n0.952765 0.403199 0.026357 F\n0.452765 0.096801 0.973643 F\n0.868259 0.204746 0.219022 Se\n0.368259 0.295254 0.780978 Se\n0.131741 0.704746 0.280978 Se\n0.631741 0.795254 0.719022 Se\n0.131741 0.795254 0.780978 Se\n0.631741 0.704746 0.219022 Se\n0.868259 0.295254 0.719022 Se\n0.368259 0.204746 0.280978 Se\n0.001352 0.323466 0.313887 Se\n0.501352 0.176534 0.686113 Se\n0.998648 0.823466 0.186113 Se\n0.498648 0.676534 0.813887 Se\n0.998648 0.676534 0.686113 Se\n0.498648 0.823466 0.313887 Se\n0.001352 0.176534 0.813887 Se\n0.501352 0.323466 0.186113 Se\n0.073473 0.213121 0.346876 Se\n0.573473 0.286879 0.653124 Se\n0.926527 0.713121 0.153124 Se\n0.426527 0.786879 0.846876 Se\n0.926527 0.786879 0.653124 Se\n0.426527 0.713121 0.346876 Se\n0.073473 0.286879 0.846876 Se\n0.573473 0.213121 0.153124 Se\n0.066286 0.338510 0.196069 Se\n0.566286 0.161490 0.803931 Se\n0.933714 0.838510 0.303931 Se\n0.433714 0.661490 0.696069 Se\n0.933714 0.661490 0.803931 Se\n0.433714 0.838510 0.196069 Se\n0.066286 0.161490 0.696069 Se\n0.566286 0.338510 0.303931 Se\n0.227996 0.968368 0.296705 Sb\n0.727996 0.531632 0.703295 Sb\n0.772004 0.468368 0.203295 Sb\n0.272004 0.031632 0.796705 Sb\n0.772004 0.031632 0.703295 Sb\n0.272004 0.468368 0.296705 Sb\n0.227996 0.531632 0.796705 Sb\n0.727996 0.968368 0.203295 Sb\n0.243222 0.049757 0.083447 Sb\n0.743222 0.450243 0.916553 Sb\n0.756778 0.549757 0.416553 Sb\n0.256778 0.950243 0.583447 Sb\n0.756778 0.950243 0.916553 Sb\n0.256778 0.549757 0.083447 Sb\n0.243222 0.450243 0.583447 Sb\n0.743222 0.049757 0.416553 Sb\n0.262526 0.274492 0.031098 Sb\n0.762526 0.225508 0.968902 Sb\n0.737474 0.774492 0.468902 Sb\n0.237474 0.725508 0.531098 Sb\n0.737474 0.725508 0.968902 Sb\n0.237474 0.774492 0.031098 Sb\n0.262526 0.225508 0.531098 Sb\n0.762526 0.274492 0.468902 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.994646 0.122199 0.254299 Te\n0.494646 0.377801 0.745701 Te\n0.005354 0.622199 0.245701 Te\n0.505354 0.877801 0.754299 Te\n0.005354 0.877801 0.745701 Te\n0.505354 0.622199 0.254299 Te\n0.994646 0.377801 0.754299 Te\n0.494646 0.122199 0.245701 Te\n0.992696 0.226139 0.128339 Te\n0.492696 0.273861 0.871661 Te\n0.007304 0.726139 0.371661 Te\n0.507304 0.773861 0.628339 Te\n0.007304 0.773861 0.871661 Te\n0.507304 0.726139 0.128339 Te\n0.992696 0.273861 0.628339 Te\n0.492696 0.226139 0.371661 Te\n",
"nsites": 240,
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],
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"density": 3.931876666701004,
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"volume": 4858.616263615545,
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"formula_full": "Sb32 Te16 Se32 F160",
"formula_reduced": "Sb2Te(SeF5)2",
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"energy": -1138.16030747,
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"updated_at": "2021-11-28T01:35:37.370000Z",
"spacegroup": 61
},
{
"id": "mp-1100874",
"created_at": "2022-09-04T14:42:03.414623Z",
"structure_string": "Y4 B4 O12\n1.0\n4.520379 0.000000 0.000000\n-4.520379 6.480664 0.000000\n0.000000 0.000000 8.475540\nY B O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.330131 0.866815 0.250000 B\n0.403498 0.366815 0.250000 B\n0.596502 0.633185 0.750000 B\n0.669869 0.133185 0.750000 B\n0.419787 0.822335 0.106039 O\n0.419787 0.822335 0.393961 O\n0.229752 0.543006 0.750000 O\n0.856260 0.043006 0.750000 O\n0.224884 0.322335 0.106039 O\n0.775116 0.677665 0.893961 O\n0.775116 0.677665 0.606039 O\n0.224884 0.322335 0.393961 O\n0.143740 0.956994 0.250000 O\n0.770248 0.456994 0.250000 O\n0.580213 0.177665 0.893961 O\n0.580213 0.177665 0.606039 O\n",
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"formula_full": "Y4 B4 O12",
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},
{
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