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{
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{
"id": "mp-772722",
"created_at": "2022-09-04T14:47:13.234391Z",
"structure_string": "Na6 Cu2 B2 As2 O14\n1.0\n6.605935 0.000000 0.000000\n0.000000 5.284311 0.000000\n0.000000 0.219028 9.168951\nNa Cu B As O\n6 2 2 2 14\ndirect\n0.750000 0.241085 0.920986 Na\n0.000346 0.754686 0.749049 Na\n0.499654 0.754686 0.749049 Na\n0.500346 0.245314 0.250951 Na\n0.999654 0.245314 0.250951 Na\n0.250000 0.758915 0.079014 Na\n0.250000 0.221126 0.665829 Cu\n0.750000 0.778874 0.334171 Cu\n0.250000 0.266184 0.938281 B\n0.750000 0.733816 0.061719 B\n0.750000 0.298847 0.576136 As\n0.250000 0.701153 0.423864 As\n0.750000 0.710484 0.915727 O\n0.250000 0.034711 0.869450 O\n0.250000 0.472542 0.841346 O\n0.948684 0.214816 0.691570 O\n0.551316 0.214816 0.691570 O\n0.750000 0.624258 0.545270 O\n0.250000 0.848612 0.586037 O\n0.750000 0.151388 0.413963 O\n0.250000 0.375742 0.454730 O\n0.448684 0.785184 0.308430 O\n0.051316 0.785184 0.308430 O\n0.750000 0.527458 0.158654 O\n0.750000 0.965289 0.130550 O\n0.250000 0.289516 0.084273 O\n",
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"formula_full": "Na6 Cu2 B2 As2 O14",
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{
"id": "mp-23144",
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"structure_string": "Tl2 Re6 Se8 Cl4\n1.0\n6.685629 0.000000 0.000000\n3.200449 8.531670 0.000000\n1.186586 0.368865 9.079868\nTl Re Se Cl\n2 6 8 4\ndirect\n0.178804 0.640399 0.469213 Tl\n0.821196 0.359601 0.530787 Tl\n0.272825 0.923909 0.022073 Re\n0.325571 0.178376 0.104326 Re\n0.674429 0.821624 0.895674 Re\n0.408479 0.102362 0.820837 Re\n0.591521 0.897638 0.179163 Re\n0.727175 0.076091 0.977927 Re\n0.974567 0.789913 0.055044 Se\n0.535720 0.657125 0.094369 Se\n0.360258 0.851782 0.754374 Se\n0.464280 0.342875 0.905631 Se\n0.202076 0.995190 0.291384 Se\n0.797924 0.004810 0.708616 Se\n0.639742 0.148218 0.245626 Se\n0.025433 0.210087 0.944956 Se\n0.097375 0.410626 0.239049 Cl\n0.704836 0.761020 0.412967 Cl\n0.902625 0.589374 0.760951 Cl\n0.295164 0.238980 0.587033 Cl\n",
"nsites": 20,
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"elements": [
"Tl",
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"Se",
"Cl"
],
"chemical_system": "Cl-Re-Se-Tl",
"density": 7.372703486645436,
"density_atomic": 0.03861660935741013,
"volume": 517.9118605388954,
"volume_molar": 15.594690627193591,
"formula_full": "Tl2 Re6 Se8 Cl4",
"formula_reduced": "TlRe3(Se2Cl)2",
"formula_anonymous": "AB2C3D4",
"energy": -133.11120563999998,
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"updated_at": "2021-11-28T01:37:57.336000Z",
"spacegroup": 2
},
{
"id": "mp-1018631",
"created_at": "2022-09-04T14:47:13.219132Z",
"structure_string": "Dy1 Cu2 S2\n1.0\n1.972658 -3.416743 0.000000\n1.972658 3.416743 0.000000\n0.000000 0.000000 6.356033\nDy Cu S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.666667 0.333333 0.660546 Cu\n0.333333 0.666667 0.339454 Cu\n0.666667 0.333333 0.266043 S\n0.333333 0.666667 0.733957 S\n",
"nsites": 5,
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"elements": [
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"density": 6.855370304865637,
"density_atomic": 0.05835656949821025,
"volume": 85.68015637302577,
"volume_molar": 10.319559240343445,
"formula_full": "Dy1 Cu2 S2",
"formula_reduced": "Dy(CuS)2",
"formula_anonymous": "AB2C2",
"energy": -26.08999914,
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"updated_at": "2021-11-28T01:37:55.924000Z",
"spacegroup": 164
},
{
"id": "mp-768425",
"created_at": "2022-09-04T14:47:13.235062Z",
"structure_string": "Li18 Co4 O16\n1.0\n6.755279 0.000000 0.000000\n0.000000 7.240199 0.000000\n0.000000 0.181179 7.869461\nLi Co O\n18 4 16\ndirect\n0.265834 0.500000 0.000000 Li\n0.734166 0.500000 0.000000 Li\n0.500000 0.765218 0.074130 Li\n0.238740 0.967915 0.164560 Li\n0.761260 0.967915 0.164560 Li\n0.500000 0.246828 0.270816 Li\n0.239105 0.500638 0.338955 Li\n0.760895 0.500638 0.338955 Li\n0.000000 0.243730 0.454862 Li\n0.734606 0.000000 0.500000 Li\n0.265394 0.000000 0.500000 Li\n0.000000 0.756270 0.545138 Li\n0.239105 0.499362 0.661045 Li\n0.760895 0.499362 0.661045 Li\n0.500000 0.753172 0.729184 Li\n0.761260 0.032085 0.835440 Li\n0.238740 0.032085 0.835440 Li\n0.500000 0.234782 0.925870 Li\n0.000000 0.235223 0.125708 Co\n0.500000 0.730137 0.386489 Co\n0.500000 0.269863 0.613511 Co\n0.000000 0.764777 0.874292 Co\n0.237642 0.210476 0.022218 O\n0.762358 0.210476 0.022218 O\n0.000000 0.458965 0.216642 O\n0.500000 0.537351 0.215799 O\n0.000000 0.048146 0.288591 O\n0.500000 0.964769 0.275127 O\n0.268421 0.712581 0.502054 O\n0.731579 0.712581 0.502054 O\n0.268421 0.287419 0.497946 O\n0.731579 0.287419 0.497946 O\n0.500000 0.035231 0.724873 O\n0.000000 0.951854 0.711409 O\n0.500000 0.462649 0.784201 O\n0.000000 0.541035 0.783358 O\n0.237642 0.789524 0.977782 O\n0.762358 0.789524 0.977782 O\n",
"nsites": 38,
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"elements": [
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"O"
],
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"density": 2.6604611780549554,
"density_atomic": 0.0987290175845618,
"volume": 384.8919084751638,
"volume_molar": 6.0996664479538785,
"formula_full": "Li18 Co4 O16",
"formula_reduced": "Li9(CoO4)2",
"formula_anonymous": "A2B8C9",
"energy": -211.62275818,
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"updated_at": "2021-11-28T01:37:58.870000Z",
"spacegroup": 10
},
{
"id": "mp-1518182",
"created_at": "2022-09-04T14:47:13.331959Z",
"structure_string": "Eu2 Dy1 W1 O6\n1.0\n0.000000 -4.193213 -4.193213\n4.193213 0.000000 -4.193213\n4.193213 -4.193213 -0.000000\nEu Dy W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 W\n0.736787 0.263213 0.263213 O\n0.263213 0.736787 0.736787 O\n0.736787 0.263213 0.736787 O\n0.263213 0.736787 0.263213 O\n0.736787 0.736787 0.263213 O\n0.263213 0.263213 0.736787 O\n",
"nsites": 10,
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"elements": [
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"W",
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],
"chemical_system": "Dy-Eu-O-W",
"density": 8.403709970199802,
"density_atomic": 0.06781554146794054,
"volume": 147.45882409163465,
"volume_molar": 8.88017794983903,
"formula_full": "Eu2 Dy1 W1 O6",
"formula_reduced": "Eu2DyWO6",
"formula_anonymous": "ABC2D6",
"energy": -97.58384889,
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"spacegroup": 225
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{
"id": "mp-770749",
"created_at": "2022-09-04T14:47:13.388061Z",
"structure_string": "Li8 Ti4 B8 O24\n1.0\n5.170885 0.000000 0.000000\n0.171915 8.950490 0.000000\n0.467971 0.076549 9.983228\nLi Ti B O\n8 4 8 24\ndirect\n0.316036 0.509511 0.578988 Li\n0.360526 0.531052 0.186423 Li\n0.651142 0.470995 0.833892 Li\n0.695109 0.477013 0.392775 Li\n0.661962 0.145418 0.888702 Li\n0.855027 0.961652 0.087456 Li\n0.829438 0.657695 0.614624 Li\n0.855924 0.976373 0.678843 Li\n0.145879 0.680427 0.877977 Ti\n0.346161 0.176889 0.631061 Ti\n0.637197 0.821272 0.368707 Ti\n0.874425 0.293420 0.127112 Ti\n0.178091 0.686695 0.387751 B\n0.162717 0.342861 0.869226 B\n0.320859 0.199277 0.112929 B\n0.339996 0.838768 0.627434 B\n0.653445 0.157610 0.371036 B\n0.659807 0.817002 0.873579 B\n0.844949 0.642899 0.132536 B\n0.824724 0.322613 0.627392 B\n0.085168 0.662504 0.067239 O\n0.092511 0.333092 0.611738 O\n0.105187 0.111104 0.110780 O\n0.226349 0.981979 0.642445 O\n0.195753 0.714940 0.666587 O\n0.239648 0.347873 0.134585 O\n0.277256 0.830081 0.367310 O\n0.321273 0.226234 0.826177 O\n0.273573 0.486575 0.856926 O\n0.352582 0.569982 0.385879 O\n0.432567 0.184230 0.448557 O\n0.393167 0.822075 0.893763 O\n0.579068 0.160393 0.089339 O\n0.595831 0.826992 0.577809 O\n0.671456 0.448178 0.619244 O\n0.744208 0.502368 0.148399 O\n0.710797 0.767895 0.181959 O\n0.720051 0.181684 0.656444 O\n0.779976 0.675014 0.847166 O\n0.785626 0.276960 0.315328 O\n0.744253 0.012875 0.348494 O\n0.806362 0.938566 0.876013 O\n0.911802 0.668534 0.410665 O\n0.909120 0.328231 0.918705 O\n",
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"formula_full": "Li8 Ti4 B8 O24",
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{
"id": "mp-1517904",
"created_at": "2022-09-04T14:47:13.389850Z",
"structure_string": "Eu1 Ga1 Sn1 Sb1 O6\n1.0\n0.000000 -4.001295 -4.001295\n4.001295 0.000000 -4.001295\n4.001295 -4.001295 0.000000\nEu Ga Sn Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 -0.000000 Ga\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 Sb\n0.750809 0.249191 0.249191 O\n0.249191 0.750809 0.750809 O\n0.750809 0.249191 0.750809 O\n0.249191 0.750809 0.249191 O\n0.750809 0.750809 0.249191 O\n0.249191 0.249191 0.750809 O\n",
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"formula_full": "Eu1 Ga1 Sn1 Sb1 O6",
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{
"id": "mp-1234469",
"created_at": "2022-09-04T14:47:13.433399Z",
"structure_string": "Ho8 Mg1 Ge8 O28\n1.0\n6.828912 -0.000233 -0.062605\n-0.000233 6.828912 0.062605\n-0.126000 0.126000 12.963075\nHo Mg Ge O\n8 1 8 28\ndirect\n0.848081 0.630575 0.890520 Ho\n0.339070 0.877003 0.878427 Ho\n0.353083 0.148420 0.637484 Ho\n0.647925 0.115068 0.352802 Ho\n0.148420 0.353083 0.362516 Ho\n0.115068 0.647925 0.647198 Ho\n0.630575 0.848081 0.109480 Ho\n0.877003 0.339070 0.121573 Ho\n0.488800 0.488800 0.500000 Mg\n0.405607 0.341771 0.124066 Ge\n0.711905 0.603986 0.351845 Ge\n0.603986 0.711905 0.648155 Ge\n0.099456 0.832246 0.129277 Ge\n0.832246 0.099456 0.870723 Ge\n0.155902 0.879539 0.387936 Ge\n0.879539 0.155902 0.612064 Ge\n0.341771 0.405607 0.875934 Ge\n0.345360 0.190440 0.803503 O\n0.054983 0.963730 0.612129 O\n0.657758 0.191727 0.536166 O\n0.654675 0.939407 0.929830 O\n0.336522 0.066757 0.414245 O\n0.389759 0.848716 0.706368 O\n0.525037 0.584310 0.883865 O\n0.422879 0.485960 0.642479 O\n0.161206 0.766335 0.261643 O\n0.584310 0.525037 0.116135 O\n0.296858 0.296858 0.000000 O\n0.926858 0.021997 0.126225 O\n0.191727 0.657758 0.463834 O\n0.939407 0.654675 0.070170 O\n0.852142 0.312758 0.943495 O\n0.021997 0.926858 0.873775 O\n0.154204 0.568771 0.829380 O\n0.312758 0.852142 0.056505 O\n0.636603 0.817499 0.278253 O\n0.190440 0.345360 0.196497 O\n0.568771 0.154204 0.170620 O\n0.817499 0.636603 0.721747 O\n0.963730 0.054983 0.387871 O\n0.066757 0.336522 0.585755 O\n0.690907 0.690907 0.500000 O\n0.848716 0.389759 0.293632 O\n0.766335 0.161206 0.738357 O\n0.485960 0.422879 0.357521 O\n",
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{
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}