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{
"id": "mp-1221646",
"created_at": "2022-09-04T14:39:24.722349Z",
"structure_string": "Mn1 Cd1 Se2\n1.0\n-2.148184 -3.720234 0.000107\n-4.296367 0.000000 0.000000\n0.000000 0.000202 -6.960271\nMn Cd Se\n1 1 2\ndirect\n0.333395 0.333303 0.001846 Mn\n0.666617 0.666692 0.498286 Cd\n0.666639 0.666680 0.111540 Se\n0.333349 0.333325 0.638329 Se\n",
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{
"id": "mp-1197311",
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"structure_string": "Rb16 Ta12 O46\n1.0\n7.577005 6.268386 0.000000\n-7.577005 6.268386 0.000000\n0.000000 0.155365 14.691219\nRb Ta O\n16 12 46\ndirect\n0.161515 0.838485 0.250000 Rb\n0.838485 0.161515 0.750000 Rb\n0.652014 0.347986 0.250000 Rb\n0.347986 0.652014 0.750000 Rb\n0.037424 0.887270 0.622688 Rb\n0.112730 0.962576 0.877312 Rb\n0.962576 0.112730 0.377312 Rb\n0.887270 0.037424 0.122688 Rb\n0.272609 0.453836 0.318232 Rb\n0.546164 0.727391 0.181768 Rb\n0.727391 0.546164 0.681768 Rb\n0.453836 0.272609 0.818232 Rb\n0.882856 0.575823 0.415130 Rb\n0.424177 0.117144 0.084870 Rb\n0.117144 0.424177 0.584870 Rb\n0.575823 0.882856 0.915130 Rb\n0.200923 0.676021 0.029560 Ta\n0.323979 0.799077 0.470440 Ta\n0.799077 0.323979 0.970440 Ta\n0.676021 0.200923 0.529560 Ta\n0.853765 0.668403 0.027723 Ta\n0.331597 0.146235 0.472277 Ta\n0.146235 0.331597 0.972277 Ta\n0.668403 0.853765 0.527723 Ta\n0.988849 0.439607 0.156981 Ta\n0.560393 0.011151 0.343019 Ta\n0.011151 0.560393 0.843019 Ta\n0.439607 0.988849 0.656981 Ta\n0.188300 0.651879 0.446175 O\n0.348121 0.811700 0.053825 O\n0.811700 0.348121 0.553825 O\n0.651879 0.188300 0.946175 O\n0.795461 0.745914 0.547793 O\n0.254086 0.204539 0.952207 O\n0.204539 0.254086 0.452207 O\n0.745914 0.795461 0.047793 O\n0.972878 0.391789 0.276781 O\n0.608211 0.027122 0.223219 O\n0.027122 0.608211 0.723219 O\n0.391789 0.972878 0.776781 O\n0.043937 0.778387 0.047645 O\n0.221613 0.956063 0.452355 O\n0.956063 0.221613 0.952355 O\n0.778387 0.043937 0.547645 O\n0.155342 0.590532 0.153681 O\n0.409468 0.844658 0.346319 O\n0.844658 0.409468 0.846319 O\n0.590532 0.155342 0.653681 O\n0.715480 0.492889 0.999706 O\n0.507111 0.284520 0.500294 O\n0.284520 0.507111 0.000294 O\n0.492889 0.715480 0.499706 O\n0.865647 0.581641 0.151113 O\n0.418359 0.134353 0.348887 O\n0.134353 0.418359 0.848887 O\n0.581641 0.865647 0.651113 O\n0.826123 0.308165 0.104025 O\n0.691835 0.173877 0.395975 O\n0.173877 0.691835 0.895975 O\n0.308165 0.826123 0.604025 O\n0.106742 0.311054 0.106506 O\n0.688946 0.893258 0.393494 O\n0.893258 0.688946 0.893494 O\n0.311054 0.106742 0.606506 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.472062 0.435507 0.112387 O\n0.564493 0.527938 0.387613 O\n0.527938 0.564493 0.887613 O\n0.435507 0.472062 0.612387 O\n0.873693 0.817656 0.281415 O\n0.182344 0.126307 0.218585 O\n0.126307 0.182344 0.718585 O\n0.817656 0.873693 0.781415 O\n",
"nsites": 74,
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"elements": [
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"Ta",
"O"
],
"chemical_system": "O-Rb-Ta",
"density": 5.086593015250438,
"density_atomic": 0.053026209764966345,
"volume": 1395.5362890917152,
"volume_molar": 11.356913471078869,
"formula_full": "Rb16 Ta12 O46",
"formula_reduced": "Rb8Ta6O23",
"formula_anonymous": "A6B8C23",
"energy": -565.50854712,
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"updated_at": "2021-11-28T01:34:24.670000Z",
"spacegroup": 15
},
{
"id": "mp-556717",
"created_at": "2022-09-04T14:39:24.738557Z",
"structure_string": "Tl3 Ga9 S13 O2\n1.0\n4.879657 -8.451814 0.000000\n4.879657 8.451814 0.000000\n0.000000 0.000000 7.509324\nTl Ga S O\n3 9 13 2\ndirect\n0.333333 0.666667 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Tl\n0.804675 0.557951 0.264463 Ga\n0.071662 0.455391 0.000000 Ga\n0.804675 0.557951 0.735537 Ga\n0.753276 0.195325 0.735537 Ga\n0.544609 0.616271 0.000000 Ga\n0.442049 0.246724 0.264463 Ga\n0.442049 0.246724 0.735537 Ga\n0.383729 0.928338 0.000000 Ga\n0.753276 0.195325 0.264463 Ga\n0.683895 0.704459 0.254615 S\n0.359970 0.332508 0.500000 S\n0.956002 0.615751 0.000000 S\n0.972538 0.640030 0.500000 S\n0.020563 0.316105 0.254615 S\n0.384249 0.340251 0.000000 S\n0.667492 0.027462 0.500000 S\n0.683895 0.704459 0.745385 S\n0.020563 0.316105 0.745385 S\n0.295541 0.979437 0.254615 S\n0.659749 0.043998 0.000000 S\n0.295541 0.979437 0.745385 S\n0.333333 0.666667 0.000000 S\n0.666667 0.333333 0.736712 O\n0.666667 0.333333 0.263288 O\n",
"nsites": 27,
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"elements": [
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"Ga",
"S",
"O"
],
"chemical_system": "Ga-O-S-Tl",
"density": 4.529365922235316,
"density_atomic": 0.043590685517929065,
"volume": 619.3983801629998,
"volume_molar": 13.815200858731766,
"formula_full": "Tl3 Ga9 S13 O2",
"formula_reduced": "Tl3Ga9S13O2",
"formula_anonymous": "A2B3C9D13",
"energy": -127.80959389,
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"updated_at": "2021-11-28T01:34:24.890000Z",
"spacegroup": 174
},
{
"id": "mp-783919",
"created_at": "2022-09-04T14:39:24.742579Z",
"structure_string": "Li8 Mn2 Fe6 P8 O32\n1.0\n7.729617 0.000000 0.000000\n-1.871167 7.510893 0.000000\n-0.009935 -0.017571 10.517013\nLi Mn Fe P O\n8 2 6 8 32\ndirect\n0.249515 0.250161 0.499489 Li\n0.500000 0.000000 0.500000 Li\n0.750485 0.749839 0.500511 Li\n0.000000 0.500000 0.500000 Li\n0.249628 0.749969 0.000515 Li\n0.500000 0.500000 0.000000 Li\n0.750372 0.250031 0.999485 Li\n0.000000 0.000000 0.000000 Li\n0.614710 0.364239 0.282419 Mn\n0.385290 0.635761 0.717581 Mn\n0.612793 0.863000 0.217393 Fe\n0.112397 0.362137 0.217427 Fe\n0.113022 0.863429 0.282437 Fe\n0.886978 0.136571 0.717563 Fe\n0.387207 0.137000 0.782607 Fe\n0.887603 0.637863 0.782573 Fe\n0.332636 0.082604 0.095070 P\n0.835342 0.585387 0.094279 P\n0.331254 0.583393 0.403394 P\n0.833683 0.081586 0.404475 P\n0.166317 0.918414 0.595525 P\n0.668746 0.416607 0.596606 P\n0.164658 0.414613 0.905721 P\n0.667364 0.917396 0.904930 P\n0.728741 0.978876 0.042047 O\n0.227628 0.477630 0.042370 O\n0.996387 0.746313 0.097809 O\n0.494463 0.244299 0.097961 O\n0.368059 0.915148 0.165419 O\n0.666831 0.620431 0.164279 O\n0.165070 0.117905 0.165394 O\n0.870289 0.417013 0.164171 O\n0.663594 0.112504 0.334844 O\n0.869607 0.913461 0.334968 O\n0.362709 0.413744 0.333995 O\n0.163489 0.619925 0.334170 O\n0.494498 0.743158 0.400825 O\n0.993406 0.244499 0.400601 O\n0.729456 0.477782 0.459258 O\n0.227107 0.978787 0.458000 O\n0.270544 0.522218 0.540742 O\n0.772893 0.021213 0.542000 O\n0.505502 0.256842 0.599175 O\n0.006594 0.755501 0.599399 O\n0.130393 0.086539 0.665032 O\n0.336406 0.887496 0.665156 O\n0.637291 0.586256 0.666005 O\n0.836511 0.380075 0.665830 O\n0.333169 0.379569 0.835721 O\n0.631941 0.084852 0.834581 O\n0.129711 0.582987 0.835829 O\n0.834930 0.882095 0.834606 O\n0.003613 0.253687 0.902191 O\n0.505537 0.755701 0.902039 O\n0.271259 0.021124 0.957953 O\n0.772372 0.522370 0.957630 O\n",
"nsites": 56,
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],
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"density": 3.427378867020334,
"density_atomic": 0.09171620278932019,
"volume": 610.579137566747,
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"formula_full": "Li8 Mn2 Fe6 P8 O32",
"formula_reduced": "Li4MnFe3(PO4)4",
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"energy": -426.98331543,
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"spacegroup": 2
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{
"id": "mp-26823",
"created_at": "2022-09-04T14:39:24.748858Z",
"structure_string": "Li4 Cu6 P8 O28\n1.0\n8.042863 0.000000 0.000000\n0.000000 7.241313 0.000000\n0.000000 2.818351 8.854185\nLi Cu P O\n4 6 8 28\ndirect\n0.589007 0.297938 0.126874 Li\n0.410993 0.702062 0.873126 Li\n0.089007 0.702062 0.373126 Li\n0.910993 0.297938 0.626874 Li\n0.622349 0.191985 0.479879 Cu\n0.122349 0.808015 0.020121 Cu\n0.377651 0.808015 0.520121 Cu\n0.877651 0.191985 0.979879 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.538343 0.406201 0.716765 P\n0.212624 0.108223 0.198271 P\n0.961657 0.406201 0.216765 P\n0.461657 0.593799 0.283235 P\n0.787376 0.891777 0.801729 P\n0.712624 0.891777 0.301729 P\n0.287376 0.108223 0.698271 P\n0.038343 0.593799 0.783235 P\n0.642145 0.682778 0.309583 O\n0.596439 0.302933 0.877494 O\n0.089420 0.015421 0.115340 O\n0.142145 0.317222 0.190417 O\n0.286561 0.990675 0.869210 O\n0.003449 0.619804 0.194975 O\n0.496551 0.619804 0.694975 O\n0.883028 0.857844 0.376787 O\n0.996551 0.380196 0.805025 O\n0.589420 0.984579 0.384660 O\n0.658400 0.375082 0.597055 O\n0.158400 0.624918 0.902945 O\n0.503449 0.380196 0.305025 O\n0.713439 0.009325 0.130790 O\n0.096439 0.697067 0.622506 O\n0.616972 0.857844 0.876787 O\n0.857855 0.682778 0.809583 O\n0.903561 0.302933 0.377494 O\n0.410580 0.015421 0.615340 O\n0.213439 0.990675 0.369210 O\n0.786561 0.009325 0.630790 O\n0.910580 0.984579 0.884660 O\n0.841600 0.375082 0.097055 O\n0.357855 0.317222 0.690417 O\n0.341600 0.624918 0.402945 O\n0.116972 0.142156 0.623213 O\n0.403561 0.697067 0.122506 O\n0.383028 0.142156 0.123213 O\n",
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"formula_full": "Li4 Cu6 P8 O28",
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{
"id": "mp-1205075",
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"structure_string": "K4 Ba8 Cd8 Sb12\n1.0\n5.033294 0.000000 0.000000\n0.000000 13.362707 0.000000\n0.000000 0.000000 17.034583\nK Ba Cd Sb\n4 8 8 12\ndirect\n0.250000 0.398863 0.445725 K\n0.250000 0.898863 0.054275 K\n0.750000 0.601137 0.554275 K\n0.750000 0.101137 0.945725 K\n0.250000 0.099655 0.572346 Ba\n0.250000 0.599655 0.927654 Ba\n0.750000 0.900345 0.427654 Ba\n0.750000 0.400345 0.072346 Ba\n0.250000 0.372846 0.710394 Ba\n0.250000 0.872846 0.789606 Ba\n0.750000 0.627154 0.289606 Ba\n0.750000 0.127154 0.210394 Ba\n0.250000 0.304176 0.916348 Cd\n0.250000 0.804176 0.583652 Cd\n0.750000 0.695824 0.083652 Cd\n0.750000 0.195824 0.416348 Cd\n0.250000 0.365191 0.216499 Cd\n0.250000 0.865191 0.283501 Cd\n0.750000 0.634809 0.783501 Cd\n0.750000 0.134809 0.716499 Cd\n0.250000 0.078113 0.365272 Sb\n0.250000 0.578113 0.134728 Sb\n0.750000 0.921887 0.634728 Sb\n0.750000 0.421887 0.865272 Sb\n0.250000 0.133658 0.803500 Sb\n0.250000 0.633658 0.696500 Sb\n0.750000 0.866342 0.196500 Sb\n0.750000 0.366342 0.303500 Sb\n0.250000 0.713077 0.424300 Sb\n0.250000 0.213077 0.075700 Sb\n0.750000 0.286923 0.575700 Sb\n0.750000 0.786923 0.924300 Sb\n",
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],
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"formula_full": "K4 Ba8 Cd8 Sb12",
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},
{
"id": "mp-867273",
"created_at": "2022-09-04T14:39:24.756382Z",
"structure_string": "Be2 Cu1 Ir1\n1.0\n0.000000 2.750683 2.750683\n2.750683 0.000000 2.750683\n2.750683 2.750683 0.000000\nBe Cu Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ir\n",
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"formula_full": "Be2 Cu1 Ir1",
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{
"id": "mp-1333160",
"created_at": "2022-09-04T14:39:24.756903Z",
"structure_string": "Li4 Fe7 O2 F14\n1.0\n6.146840 0.000000 0.000000\n-2.958316 5.398105 0.000000\n-0.267955 -3.466675 10.187176\nLi Fe O F\n4 7 2 14\ndirect\n0.359080 0.650238 0.444840 Li\n0.626416 0.818520 0.057042 Li\n0.378679 0.180221 0.947596 Li\n0.629153 0.331363 0.558088 Li\n0.003102 0.515098 0.990730 Fe\n0.476062 0.250853 0.252094 Fe\n0.015088 0.771647 0.242601 Fe\n0.013275 0.005447 0.502978 Fe\n0.002253 0.243943 0.749617 Fe\n0.018160 0.248754 0.252324 Fe\n0.498699 0.752258 0.748414 Fe\n0.227277 0.331941 0.376024 O\n0.232653 0.111555 0.137736 O\n0.754606 0.619307 0.120875 F\n0.262118 0.613355 0.637321 F\n0.766451 0.165669 0.129269 F\n0.749079 0.124561 0.629962 F\n0.246495 0.148166 0.629182 F\n0.236591 0.617044 0.122176 F\n0.243697 0.863295 0.378729 F\n0.748445 0.867381 0.375667 F\n0.767314 0.348706 0.875885 F\n0.253430 0.857737 0.881346 F\n0.751046 0.657122 0.613042 F\n0.725552 0.877267 0.867603 F\n0.771242 0.398555 0.353602 F\n0.244039 0.379995 0.875257 F\n",
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