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{
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{
"id": "mp-982974",
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{
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{
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{
"id": "mp-721047",
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"structure_string": "Ca2 H16 Cl4 O8\n1.0\n6.427070 0.000000 0.000000\n-2.272245 6.106556 0.000000\n-1.174432 -0.818561 8.471883\nCa H Cl O\n2 16 4 8\ndirect\n0.988385 0.123042 0.255981 Ca\n0.011615 0.876958 0.744019 Ca\n0.811362 0.673864 0.077044 H\n0.188638 0.326136 0.922956 H\n0.651575 0.793382 0.009955 H\n0.348425 0.206618 0.990045 H\n0.441548 0.077811 0.322890 H\n0.558452 0.922189 0.677110 H\n0.298175 0.899485 0.180674 H\n0.701825 0.100515 0.819326 H\n0.406772 0.546186 0.341208 H\n0.593228 0.453814 0.658792 H\n0.298038 0.537492 0.165117 H\n0.701962 0.462508 0.834883 H\n0.757017 0.401914 0.403960 H\n0.242983 0.598086 0.596040 H\n0.768590 0.223026 0.521505 H\n0.231410 0.776974 0.478495 H\n0.704216 0.290565 0.045299 Cl\n0.295784 0.709435 0.954701 Cl\n0.771292 0.742410 0.420868 Cl\n0.228708 0.257590 0.579132 Cl\n0.813062 0.818267 0.045775 O\n0.186938 0.181733 0.954225 O\n0.286725 0.977162 0.278388 O\n0.713275 0.022838 0.721612 O\n0.269504 0.470566 0.265135 O\n0.730496 0.529434 0.734865 O\n0.739468 0.244670 0.408892 O\n0.260532 0.755329 0.591108 O\n",
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"density": 1.8283019591601481,
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"volume": 332.4982191126783,
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"formula_full": "Ca2 H16 Cl4 O8",
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{
"id": "mp-862941",
"created_at": "2022-09-04T14:46:32.741460Z",
"structure_string": "Pm1 Mg1 Rh2\n1.0\n0.000000 3.343195 3.343195\n3.343195 0.000000 3.343195\n3.343195 3.343195 0.000000\nPm Mg Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
"id": "mp-758971",
"created_at": "2022-09-04T14:46:32.746583Z",
"structure_string": "Li3 Fe5 P6 O24\n1.0\n7.959093 0.000000 0.000000\n-2.674564 7.965179 0.000000\n-2.991387 -3.458975 7.583682\nLi Fe P O\n3 5 6 24\ndirect\n0.318537 0.800737 0.299867 Li\n0.706158 0.055981 0.003193 Li\n0.064834 0.236351 0.525964 Li\n0.823684 0.283188 0.843188 Fe\n0.553008 0.591869 0.238432 Fe\n0.227069 0.984980 0.037344 Fe\n0.495001 0.473397 0.681281 Fe\n0.997655 0.687692 0.450461 Fe\n0.844984 0.746104 0.075841 P\n0.655666 0.283636 0.410494 P\n0.729378 0.841017 0.611300 P\n0.345449 0.098397 0.749883 P\n0.244740 0.606336 0.885485 P\n0.143102 0.400705 0.258186 P\n0.902987 0.803004 0.601322 O\n0.627342 0.339295 0.580954 O\n0.824396 0.704860 0.238160 O\n0.708602 0.453075 0.355379 O\n0.812298 0.043872 0.734435 O\n0.450291 0.123133 0.258391 O\n0.728510 0.549394 0.918214 O\n0.814124 0.220117 0.439017 O\n0.270783 0.108309 0.891688 O\n0.310452 0.235272 0.673309 O\n0.584016 0.804207 0.421057 O\n0.406839 0.670776 0.074302 O\n0.205185 0.772800 0.875876 O\n0.941354 0.279970 0.085348 O\n0.572303 0.155270 0.845362 O\n0.248262 0.906933 0.594567 O\n0.309283 0.418177 0.200073 O\n0.761534 0.876309 0.046734 O\n0.309197 0.550482 0.744247 O\n0.050787 0.444938 0.845840 O\n0.612287 0.705891 0.668143 O\n0.073403 0.830076 0.128170 O\n0.142864 0.591801 0.335973 O\n0.183639 0.321652 0.394673 O\n",
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{
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"structure_string": "H8 C12 O16\n1.0\n6.323316 0.000000 0.000000\n0.000000 6.323316 0.000000\n0.000000 0.000000 11.263674\nH C O\n8 12 16\ndirect\n0.591896 0.762588 0.046150 H\n0.408104 0.237412 0.546150 H\n0.262588 0.908104 0.796150 H\n0.737412 0.091896 0.296150 H\n0.237412 0.408104 0.453850 H\n0.908104 0.262588 0.203850 H\n0.091896 0.737412 0.703850 H\n0.762588 0.591896 0.953850 H\n0.389552 0.389552 0.500000 C\n0.110448 0.889552 0.750000 C\n0.179861 0.919574 0.303534 C\n0.580426 0.679861 0.553534 C\n0.679861 0.580426 0.446466 C\n0.820139 0.080426 0.803534 C\n0.320139 0.419574 0.946466 C\n0.889552 0.110448 0.250000 C\n0.419574 0.320139 0.053534 C\n0.610448 0.610448 0.000000 C\n0.919574 0.179861 0.696466 C\n0.080426 0.820139 0.196466 C\n0.558623 0.410747 0.414410 O\n0.910747 0.941377 0.164410 O\n0.058623 0.089253 0.335590 O\n0.833166 0.637022 0.387749 O\n0.089253 0.058623 0.664410 O\n0.410747 0.558623 0.585590 O\n0.137022 0.666834 0.137749 O\n0.166834 0.362978 0.887749 O\n0.862978 0.333166 0.637749 O\n0.666834 0.137022 0.862251 O\n0.637022 0.833166 0.612251 O\n0.362978 0.166834 0.112251 O\n0.941377 0.910747 0.835590 O\n0.333166 0.862978 0.362251 O\n0.441377 0.589253 0.914410 O\n0.589253 0.441377 0.085590 O\n",
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{
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"structure_string": "Li4 Cr3 Ni1 O8\n1.0\n-5.140440 -1.537224 2.518739\n-3.455036 -4.113077 -2.515208\n5.145996 -1.541027 2.515115\nLi Cr Ni O\n4 3 1 8\ndirect\n0.500002 0.499959 0.500031 Li\n0.000059 0.999950 0.500006 Li\n0.000092 0.500074 0.000127 Li\n0.500134 0.999974 0.000068 Li\n0.999768 0.499958 0.500039 Cr\n0.499795 0.499950 0.999671 Cr\n0.499931 0.999967 0.499978 Cr\n0.000083 0.000134 0.999993 Ni\n0.742897 0.742441 0.257547 O\n0.257108 0.257531 0.742465 O\n0.241411 0.239250 0.256056 O\n0.241397 0.744027 0.760780 O\n0.735691 0.246815 0.753142 O\n0.758632 0.760837 0.744087 O\n0.758613 0.255991 0.239189 O\n0.264383 0.753137 0.246823 O\n",
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{
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{
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"structure_string": "Ce6 Th4 O19\n1.0\n9.782800 3.409014 0.000000\n-9.782800 3.409014 0.000000\n0.000000 2.256756 6.430132\nCe Th O\n6 4 19\ndirect\n0.025434 0.025434 0.995554 Ce\n0.495830 0.495830 0.524775 Ce\n0.094071 0.900193 0.497660 Ce\n0.601129 0.389566 0.995164 Ce\n0.900193 0.094071 0.497660 Ce\n0.389566 0.601129 0.995164 Ce\n0.798224 0.192023 0.000301 Th\n0.699267 0.301970 0.495733 Th\n0.301970 0.699267 0.495733 Th\n0.192023 0.798224 0.000301 Th\n0.230118 0.029321 0.124355 O\n0.822891 0.418851 0.122644 O\n0.418851 0.822891 0.122644 O\n0.724627 0.523231 0.629547 O\n0.491994 0.308008 0.354356 O\n0.317899 0.929293 0.621454 O\n0.029321 0.230118 0.124355 O\n0.070071 0.672245 0.375139 O\n0.929293 0.317899 0.621454 O\n0.672245 0.070071 0.375139 O\n0.945395 0.762420 0.899772 O\n0.523231 0.724627 0.629547 O\n0.308008 0.491994 0.354356 O\n0.575895 0.173468 0.870795 O\n0.129482 0.129482 0.628797 O\n0.173468 0.575895 0.870795 O\n0.858333 0.858333 0.358913 O\n0.762420 0.945395 0.899772 O\n0.393753 0.393753 0.893125 O\n",
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"elements": [
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],
"chemical_system": "Ce-O-Th",
"density": 8.025505051363549,
"density_atomic": 0.06761703984752736,
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"volume_molar": 8.906247261902609,
"formula_full": "Ce6 Th4 O19",
"formula_reduced": "Ce6Th4O19",
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"energy_uncorrected": -268.95457096,
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"updated_at": "2021-11-28T01:37:36.854000Z",
"spacegroup": 8
},
{
"id": "mp-781684",
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"structure_string": "Li2 Ni2 H24 S4 O28\n1.0\n11.523735 0.000000 0.000000\n0.000000 5.898454 0.000000\n0.000000 2.078304 8.455598\nLi Ni H S O\n2 2 24 4 28\ndirect\n0.124162 0.653289 0.385153 Li\n0.624162 0.346711 0.614847 Li\n0.001076 0.997505 0.750357 Ni\n0.501076 0.002495 0.249643 Ni\n0.807938 0.016219 0.877941 H\n0.854901 0.669743 0.783143 H\n0.058165 0.316083 0.865742 H\n0.400314 0.065669 0.980921 H\n0.626918 0.089397 0.992463 H\n0.091850 0.672166 0.963955 H\n0.591850 0.327834 0.036045 H\n0.126918 0.910603 0.007537 H\n0.900314 0.934331 0.019079 H\n0.558165 0.683917 0.134258 H\n0.354901 0.330257 0.216857 H\n0.307938 0.983781 0.122059 H\n0.694268 0.019321 0.386202 H\n0.646597 0.674988 0.284315 H\n0.447883 0.318964 0.363278 H\n0.097433 0.078303 0.480383 H\n0.871424 0.090198 0.496415 H\n0.415936 0.674379 0.463633 H\n0.915936 0.325621 0.536367 H\n0.371424 0.909802 0.503585 H\n0.597433 0.921697 0.519617 H\n0.947883 0.681036 0.636722 H\n0.146597 0.325012 0.715685 H\n0.194268 0.980679 0.613798 H\n0.634407 0.726406 0.824368 S\n0.134407 0.273594 0.175632 S\n0.865709 0.726868 0.341410 S\n0.365709 0.273132 0.658590 S\n0.420679 0.247049 0.813654 O\n0.940233 0.708721 0.746536 O\n0.888995 0.041174 0.911215 O\n0.738672 0.576059 0.823657 O\n0.669489 0.970874 0.829984 O\n0.116018 0.836724 0.917540 O\n0.563087 0.621263 0.965677 O\n0.063087 0.378737 0.034323 O\n0.616018 0.163276 0.082460 O\n0.169489 0.029126 0.170016 O\n0.238672 0.423941 0.176343 O\n0.388995 0.958826 0.088785 O\n0.440233 0.291279 0.253464 O\n0.920679 0.752951 0.186346 O\n0.067873 0.266823 0.322443 O\n0.563865 0.712157 0.244476 O\n0.612069 0.045429 0.418407 O\n0.763722 0.566992 0.365275 O\n0.828435 0.956972 0.367499 O\n0.385082 0.831945 0.414322 O\n0.956980 0.623259 0.464834 O\n0.456980 0.376741 0.535166 O\n0.885082 0.168055 0.585678 O\n0.328435 0.043028 0.632501 O\n0.263722 0.433008 0.634725 O\n0.112069 0.954571 0.581593 O\n0.063865 0.287843 0.755524 O\n0.567873 0.733177 0.677557 O\n",
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"elements": [
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"formula_full": "Li2 Ni2 H24 S4 O28",
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"updated_at": "2021-11-28T01:37:36.890000Z",
"spacegroup": 4
}
]
}