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{
"id": "mp-570106",
"created_at": "2022-09-04T14:45:59.021359Z",
"structure_string": "Yb4 Al8 Cl32\n1.0\n-5.780412 5.780412 9.915183\n5.780412 -5.780412 9.915183\n5.780412 5.780412 -9.915183\nYb Al Cl\n4 8 32\ndirect\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Yb\n0.625000 0.849635 0.724635 Al\n0.125000 0.400365 0.775365 Al\n0.099635 0.375000 0.224635 Al\n0.125000 0.900365 0.275365 Al\n0.150365 0.875000 0.775365 Al\n0.625000 0.349635 0.224635 Al\n0.599635 0.375000 0.724635 Al\n0.650365 0.875000 0.275365 Al\n0.997655 0.529334 0.282972 Cl\n0.131665 0.933438 0.638535 Cl\n0.779334 0.747655 0.782972 Cl\n0.497655 0.214684 0.468321 Cl\n0.794903 0.433438 0.801773 Cl\n0.631665 0.993130 0.198227 Cl\n0.243130 0.381665 0.698227 Cl\n0.006870 0.205097 0.638535 Cl\n0.752345 0.720666 0.217028 Cl\n0.246363 0.714684 0.717028 Cl\n0.279334 0.496363 0.031679 Cl\n0.118335 0.256870 0.301773 Cl\n0.455097 0.756870 0.138535 Cl\n0.970666 0.502345 0.717028 Cl\n0.785316 0.253637 0.282972 Cl\n0.294903 0.493130 0.361465 Cl\n0.464684 0.247655 0.968321 Cl\n0.183438 0.881665 0.138535 Cl\n0.743130 0.044903 0.861465 Cl\n0.066562 0.705097 0.198227 Cl\n0.683438 0.544903 0.301773 Cl\n0.618335 0.316562 0.861465 Cl\n0.746363 0.029334 0.531679 Cl\n0.506870 0.868335 0.801773 Cl\n0.470666 0.753637 0.468321 Cl\n0.003637 0.220666 0.968321 Cl\n0.285316 0.002345 0.531679 Cl\n0.566562 0.368335 0.361465 Cl\n0.964684 0.996363 0.217028 Cl\n0.252345 0.035316 0.031679 Cl\n0.503637 0.535316 0.782972 Cl\n0.955097 0.816562 0.698227 Cl\n",
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"updated_at": "2021-11-28T01:37:15.664000Z",
"spacegroup": 142
},
{
"id": "mp-1519309",
"created_at": "2022-09-04T14:45:56.988207Z",
"structure_string": "Ba2 Sr2 Pr2 Nb2 O12\n1.0\n6.075182 0.010327 0.021413\n0.014893 6.135466 -0.025877\n0.036329 -0.030894 8.616754\nBa Sr Pr Nb O\n2 2 2 2 12\ndirect\n0.993550 0.030604 0.250397 Ba\n0.006450 0.969396 0.749603 Ba\n0.509340 0.538515 0.252027 Sr\n0.490660 0.461485 0.747973 Sr\n0.500000 0.000000 -0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.000000 0.500000 -0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.193592 0.234700 0.958399 O\n0.314187 0.727451 0.547427 O\n0.806408 0.765300 0.041601 O\n0.685813 0.272549 0.452573 O\n0.267354 0.691287 0.951853 O\n0.233787 0.194351 0.534385 O\n0.732646 0.308713 0.048147 O\n0.766213 0.805649 0.465615 O\n0.429245 0.962303 0.270808 O\n0.090316 0.489717 0.228597 O\n0.570755 0.037697 0.729192 O\n0.909684 0.510283 0.771403 O\n",
"nsites": 20,
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"elements": [
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"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Pr-Sr",
"density": 5.73649367504305,
"density_atomic": 0.06227221218451694,
"volume": 321.1705397704292,
"volume_molar": 9.670670992313513,
"formula_full": "Ba2 Sr2 Pr2 Nb2 O12",
"formula_reduced": "BaSrPrNbO6",
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"energy": -163.42801478,
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"spacegroup": 2
},
{
"id": "mp-1034338",
"created_at": "2022-09-04T14:45:56.821077Z",
"structure_string": "Na1 Mg14 Sb1 O16\n1.0\n8.678087 0.000000 -0.000000\n-0.000000 8.678087 -0.000000\n-0.000000 -0.000000 4.365177\nNa Mg Sb O\n1 14 1 16\ndirect\n0.000000 -0.000000 -0.000000 Na\n0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.000000 0.244481 0.500000 Mg\n0.000000 0.755519 0.500000 Mg\n0.500000 0.235486 0.500000 Mg\n0.500000 0.764513 0.500000 Mg\n0.244481 -0.000000 0.500000 Mg\n0.235486 0.500000 0.500000 Mg\n0.755519 -0.000000 0.500000 Mg\n0.764513 0.500000 0.500000 Mg\n0.240099 0.240099 -0.000000 Mg\n0.240099 0.759901 -0.000000 Mg\n0.759901 0.240099 0.000000 Mg\n0.759901 0.759901 0.000000 Mg\n0.500000 0.500000 -0.000000 Sb\n0.263746 -0.000000 -0.000000 O\n0.239616 0.500000 -0.000000 O\n0.736254 -0.000000 -0.000000 O\n0.760384 0.500000 0.000000 O\n0.252532 0.252532 0.500000 O\n0.252532 0.747468 0.500000 O\n0.747468 0.252532 0.500000 O\n0.747468 0.747468 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.263746 0.000000 O\n0.000000 0.736254 -0.000000 O\n0.500000 0.239616 -0.000000 O\n0.500000 0.760384 0.000000 O\n",
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"elements": [
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"Sb",
"O"
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"density_atomic": 0.09734196762379961,
"volume": 328.73796144815304,
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"formula_full": "Na1 Mg14 Sb1 O16",
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"formula_anonymous": "ABC14D16",
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"spacegroup": 123
},
{
"id": "mp-1008524",
"created_at": "2022-09-04T14:43:19.507475Z",
"structure_string": "Be2 Se2\n1.0\n1.761380 -3.050799 0.000000\n1.761380 3.050799 0.000000\n0.000000 0.000000 5.553161\nBe Se\n2 2\ndirect\n0.000000 0.000000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.333333 0.666667 0.250000 Se\n0.666667 0.333333 0.750000 Se\n",
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"formula_full": "Be2 Se2",
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"energy": -16.59205782,
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"updated_at": "2021-11-28T01:36:08.815000Z",
"spacegroup": 194
},
{
"id": "mp-14175",
"created_at": "2022-09-04T14:43:21.749950Z",
"structure_string": "K3 Nb1 O8\n1.0\n-3.461188 3.461188 4.026795\n3.461188 -3.461188 4.026795\n3.461188 3.461188 -4.026795\nK Nb O\n3 1 8\ndirect\n0.250000 0.750000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Nb\n0.808147 0.808147 0.574342 O\n0.191853 0.766195 0.000000 O\n0.766195 0.191853 0.000000 O\n0.233805 0.233805 0.425658 O\n0.327848 0.327848 0.282959 O\n0.672152 0.955111 0.000000 O\n0.955111 0.672152 0.000000 O\n0.044889 0.044889 0.717041 O\n",
"nsites": 12,
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],
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"formula_full": "K3 Nb1 O8",
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"spacegroup": 121
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{
"id": "mp-779525",
"created_at": "2022-09-04T14:43:20.991407Z",
"structure_string": "Li6 Sb6 P16 O58\n1.0\n4.921056 8.491408 0.000000\n-4.921056 8.491408 0.000000\n0.000000 0.069556 14.349166\nLi Sb P O\n6 6 16 58\ndirect\n0.052816 0.965288 0.496524 Li\n0.965288 0.052816 0.996524 Li\n0.324623 0.903627 0.051233 Li\n0.903627 0.324623 0.551233 Li\n0.773859 0.898096 0.551811 Li\n0.898096 0.773859 0.051811 Li\n0.436405 0.561557 0.749403 Sb\n0.561557 0.436405 0.249403 Sb\n0.434061 0.001860 0.253402 Sb\n0.561284 0.003972 0.749370 Sb\n0.001860 0.434061 0.753402 Sb\n0.003972 0.561284 0.249370 Sb\n0.304840 0.776203 0.345844 P\n0.309911 0.913071 0.842480 P\n0.776203 0.304840 0.845844 P\n0.666012 0.669245 0.128124 P\n0.669245 0.666012 0.628124 P\n0.913071 0.309911 0.342480 P\n0.083466 0.219916 0.157128 P\n0.776324 0.912136 0.344513 P\n0.219916 0.083466 0.657128 P\n0.912136 0.776324 0.844513 P\n0.085194 0.693800 0.661112 P\n0.333308 0.333711 0.872200 P\n0.333711 0.333308 0.372200 P\n0.223818 0.696256 0.157957 P\n0.693800 0.085194 0.161112 P\n0.696256 0.223818 0.657957 P\n0.206282 0.788195 0.252786 O\n0.213181 0.795162 0.077149 O\n0.336351 0.744117 0.833823 O\n0.204334 0.010330 0.755127 O\n0.199709 0.003039 0.576674 O\n0.336201 0.917173 0.338951 O\n0.465101 0.619890 0.336618 O\n0.519201 0.677628 0.675061 O\n0.619890 0.465101 0.836618 O\n0.795162 0.213181 0.577149 O\n0.788195 0.206282 0.752786 O\n0.744117 0.336351 0.333823 O\n0.510608 0.813415 0.169881 O\n0.473159 0.903982 0.831762 O\n0.677628 0.519201 0.175061 O\n0.661980 0.677374 0.025171 O\n0.677374 0.661980 0.525171 O\n0.813415 0.510608 0.669881 O\n0.623682 0.900867 0.333408 O\n0.680121 0.813114 0.666359 O\n0.917173 0.336201 0.838951 O\n0.010330 0.204334 0.255127 O\n0.003039 0.199709 0.076674 O\n0.985217 0.228399 0.431226 O\n0.903982 0.473159 0.331762 O\n0.813114 0.680121 0.166359 O\n0.079522 0.258365 0.660048 O\n0.900867 0.623682 0.833408 O\n0.743604 0.919405 0.834235 O\n0.228399 0.985217 0.931226 O\n0.796239 0.992551 0.082286 O\n0.784540 0.012132 0.258424 O\n0.258365 0.079522 0.160048 O\n0.087440 0.377318 0.162461 O\n0.919405 0.743604 0.334235 O\n0.194474 0.316388 0.827194 O\n0.087065 0.534092 0.667110 O\n0.992551 0.796239 0.582286 O\n0.982231 0.785811 0.933809 O\n0.012132 0.784540 0.758424 O\n0.081449 0.664479 0.157292 O\n0.316388 0.194474 0.327194 O\n0.377318 0.087440 0.662461 O\n0.193912 0.487798 0.326046 O\n0.332738 0.333255 0.974591 O\n0.333255 0.332738 0.474591 O\n0.317699 0.488034 0.826175 O\n0.534092 0.087065 0.167110 O\n0.487798 0.193912 0.826046 O\n0.257135 0.660587 0.660092 O\n0.208168 0.792024 0.427999 O\n0.377285 0.533667 0.163885 O\n0.488034 0.317699 0.326175 O\n0.533667 0.377285 0.663885 O\n0.664479 0.081449 0.657292 O\n0.785811 0.982231 0.433809 O\n0.660587 0.257135 0.160092 O\n0.792024 0.208168 0.927999 O\n",
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"formula_full": "Li6 Sb6 P16 O58",
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"spacegroup": 9
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{
"id": "mp-1522241",
"created_at": "2022-09-04T14:43:18.362242Z",
"structure_string": "K1 Nd1 Ti1 Sn1 O6\n1.0\n0.000000 -4.004191 -4.004191\n4.004191 0.000000 -4.004191\n4.004191 -4.004191 0.000000\nK Nd Ti Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Sn\n0.744113 0.255887 0.255887 O\n0.255887 0.744113 0.744113 O\n0.744113 0.255887 0.744113 O\n0.255887 0.744113 0.255887 O\n0.744113 0.744113 0.255887 O\n0.255887 0.255887 0.744113 O\n",
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"formula_full": "K1 Nd1 Ti1 Sn1 O6",
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{
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