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{
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{
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"structure_string": "Ce19 Ga13\n1.0\n8.291864 0.000000 0.000000\n0.000000 8.291864 0.000000\n0.000000 0.000000 11.603075\nCe Ga\n19 13\ndirect\n0.916090 0.417271 0.413573 Ce\n0.565652 0.407780 0.909859 Ce\n0.934348 0.092220 0.909859 Ce\n0.583910 0.082729 0.413573 Ce\n0.407780 0.934348 0.909859 Ce\n0.082729 0.916090 0.413573 Ce\n0.417271 0.583910 0.413573 Ce\n0.092220 0.565652 0.909859 Ce\n0.091610 0.566644 0.588730 Ce\n0.417431 0.583760 0.085717 Ce\n0.082569 0.916240 0.085717 Ce\n0.408390 0.933356 0.588730 Ce\n0.583760 0.082569 0.085717 Ce\n0.933356 0.091610 0.588730 Ce\n0.566644 0.408390 0.588730 Ce\n0.916240 0.417431 0.085717 Ce\n0.250000 0.250000 0.252537 Ce\n0.750000 0.750000 0.251422 Ce\n0.750000 0.750000 0.751665 Ce\n0.122601 0.620649 0.249901 Ga\n0.383311 0.636068 0.749399 Ga\n0.116689 0.863932 0.749399 Ga\n0.377399 0.879351 0.249901 Ga\n0.636068 0.116689 0.749399 Ga\n0.879351 0.122601 0.249901 Ga\n0.620649 0.377399 0.249901 Ga\n0.863932 0.383311 0.749399 Ga\n0.250000 0.250000 0.511305 Ga\n0.250000 0.250000 0.991757 Ga\n0.750000 0.750000 0.501362 Ga\n0.750000 0.750000 0.001536 Ga\n0.250000 0.250000 0.749698 Ga\n",
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{
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{
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"structure_string": "Sm4 In2\n1.0\n2.773845 -4.804440 0.000000\n2.773845 4.804440 0.000000\n0.000000 0.000000 6.911947\nSm In\n4 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.666667 0.333333 0.250000 Sm\n0.333333 0.666667 0.750000 Sm\n0.000000 0.000000 0.500000 Sm\n0.333333 0.666667 0.250000 In\n0.666667 0.333333 0.750000 In\n",
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{
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"structure_string": "Cs4 Na12 Ti4 O16\n1.0\n6.614750 0.000000 0.000000\n1.548078 8.499647 0.000000\n2.736512 0.983056 11.055788\nCs Na Ti O\n4 12 4 16\ndirect\n0.041240 0.135101 0.626058 Cs\n0.958760 0.864899 0.373942 Cs\n0.032891 0.379857 0.873657 Cs\n0.967109 0.620143 0.126343 Cs\n0.203671 0.166274 0.145087 Na\n0.796329 0.833726 0.854913 Na\n0.504879 0.665840 0.392627 Na\n0.495121 0.334160 0.607373 Na\n0.182510 0.446394 0.396234 Na\n0.539325 0.429674 0.125391 Na\n0.204719 0.942515 0.895884 Na\n0.795281 0.057485 0.104116 Na\n0.570677 0.956172 0.625173 Na\n0.429323 0.043828 0.374827 Na\n0.460675 0.570326 0.874609 Na\n0.817490 0.553606 0.603766 Na\n0.165434 0.715087 0.645294 Ti\n0.834566 0.284913 0.354706 Ti\n0.580170 0.212828 0.862345 Ti\n0.419830 0.787172 0.137655 Ti\n0.347081 0.838145 0.541870 O\n0.652919 0.161855 0.458130 O\n0.429447 0.114412 0.784932 O\n0.570553 0.885588 0.215068 O\n0.181737 0.713757 0.804311 O\n0.818263 0.286243 0.195689 O\n0.817208 0.083607 0.897285 O\n0.182792 0.916393 0.102715 O\n0.669358 0.377284 0.753054 O\n0.330642 0.622716 0.246946 O\n0.586787 0.690230 0.004856 O\n0.413213 0.309770 0.995144 O\n0.887553 0.798280 0.645221 O\n0.798058 0.482145 0.412115 O\n0.112447 0.201720 0.354779 O\n0.201942 0.517855 0.587885 O\n",
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{
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{
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{
"id": "mp-1264218",
"created_at": "2022-09-04T14:43:52.127252Z",
"structure_string": "Li8 Mn8 Si12 O36\n1.0\n10.599562 0.001301 -0.142758\n0.000907 7.281799 0.000639\n-3.816256 0.000489 11.301948\nLi Mn Si O\n8 8 12 36\ndirect\n0.052860 0.941047 0.617617 Li\n0.052853 0.558917 0.117606 Li\n0.421016 0.075625 0.689193 Li\n0.578997 0.575742 0.810776 Li\n0.421003 0.424258 0.189224 Li\n0.578984 0.924375 0.310807 Li\n0.947147 0.441083 0.882394 Li\n0.947140 0.058953 0.382383 Li\n0.049468 0.887205 0.914018 Mn\n0.049470 0.612472 0.414028 Mn\n0.433716 0.666647 0.548176 Mn\n0.565835 0.167070 0.951759 Mn\n0.434165 0.832930 0.048241 Mn\n0.566284 0.333353 0.451824 Mn\n0.950530 0.387528 0.585972 Mn\n0.950532 0.112795 0.085982 Mn\n0.222937 0.524257 0.942786 Si\n0.238572 0.145990 0.845315 Si\n0.266506 0.484396 0.705451 Si\n0.222953 0.975624 0.442810 Si\n0.238594 0.353887 0.345285 Si\n0.266521 0.015512 0.205428 Si\n0.733479 0.984488 0.794572 Si\n0.761406 0.646113 0.654715 Si\n0.777047 0.024376 0.557190 Si\n0.733494 0.515604 0.294549 Si\n0.761428 0.854010 0.154685 Si\n0.777063 0.475743 0.057214 Si\n0.092141 0.615645 0.964950 O\n0.117061 0.004464 0.786071 O\n0.133506 0.503088 0.587627 O\n0.187694 0.301842 0.922917 O\n0.092147 0.884283 0.464948 O\n0.236411 0.593989 0.815615 O\n0.283146 0.257918 0.741059 O\n0.117039 0.495522 0.286058 O\n0.360996 0.568741 0.049945 O\n0.133498 0.996899 0.087626 O\n0.376147 0.049772 0.927753 O\n0.187730 0.198116 0.422936 O\n0.236471 0.905972 0.315652 O\n0.406907 0.554130 0.696512 O\n0.283122 0.242001 0.241018 O\n0.360998 0.931027 0.549981 O\n0.376145 0.450027 0.427684 O\n0.406917 0.945681 0.196475 O\n0.593083 0.054319 0.803525 O\n0.623855 0.549973 0.572316 O\n0.639002 0.068973 0.450019 O\n0.716878 0.757999 0.758982 O\n0.593093 0.445870 0.303488 O\n0.763529 0.094028 0.684348 O\n0.812270 0.801884 0.577064 O\n0.623853 0.950228 0.072247 O\n0.866502 0.003101 0.912374 O\n0.639004 0.431259 0.950055 O\n0.882961 0.504478 0.713942 O\n0.716854 0.742082 0.258941 O\n0.763589 0.406011 0.184385 O\n0.907853 0.115717 0.535052 O\n0.812306 0.698158 0.077083 O\n0.866494 0.496912 0.412373 O\n0.882939 0.995536 0.213929 O\n0.907859 0.384354 0.035050 O\n",
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{
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{
"id": "mp-1205525",
"created_at": "2022-09-04T14:43:52.132136Z",
"structure_string": "Sr2 Fe1 Bi1 O6\n1.0\n-4.108320 -4.108320 0.000000\n-4.108320 0.000000 -4.108320\n0.000000 -4.108320 -4.108320\nSr Fe Bi O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Bi\n0.744293 0.744293 0.255707 O\n0.255707 0.255707 0.744293 O\n0.744293 0.255707 0.744293 O\n0.255707 0.744293 0.255707 O\n0.255707 0.744293 0.744293 O\n0.744293 0.255707 0.255707 O\n",
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"volume": 138.68285922290073,
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"formula_full": "Sr2 Fe1 Bi1 O6",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-753948",
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"structure_string": "Pr2 Ti2 O6\n1.0\n4.754372 -2.837969 0.000000\n4.754372 2.837969 0.000000\n3.060337 0.000000 4.614375\nPr Ti O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.750000 0.170796 0.329204 O\n0.670796 0.250000 0.829204 O\n0.829204 0.670796 0.250000 O\n0.170796 0.329204 0.750000 O\n0.329204 0.750000 0.170796 O\n0.250000 0.829204 0.670796 O\n",
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"density": 6.314912054071364,
"density_atomic": 0.08030753798372703,
"volume": 124.52131208438156,
"volume_molar": 7.498848689920349,
"formula_full": "Pr2 Ti2 O6",
"formula_reduced": "PrTiO3",
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"updated_at": "2021-11-28T01:36:34.500000Z",
"spacegroup": 167
},
{
"id": "mp-1030405",
"created_at": "2022-09-04T14:43:49.371306Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.700651 -2.945614 0.000000\n1.700651 2.945614 0.000000\n0.000000 0.000000 38.711293\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333333 0.666667 0.045513 Te\n0.333333 0.666667 0.420910 Te\n0.333333 0.666667 0.142358 Te\n0.333333 0.666667 0.518326 Te\n0.000000 0.000000 0.093910 Mo\n0.333333 0.666667 0.281795 Mo\n0.000000 0.000000 0.469632 W\n0.333333 0.666667 0.657587 W\n0.000000 0.000000 0.700347 Se\n0.000000 0.000000 0.614790 Se\n0.000000 0.000000 0.320555 S\n0.000000 0.000000 0.243027 S\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.531670020123929,
"density_atomic": 0.030940158832117787,
"volume": 387.8454556459246,
"volume_molar": 19.463832725217454,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
"formula_anonymous": "ABCDE2",
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}
]
}