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{
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"results": [
{
"id": "mp-677288",
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"structure_string": "Mg5 Al1 H21 O17\n1.0\n3.115244 0.000000 0.000000\n-1.522946 7.885654 0.000000\n-0.257970 -1.786332 15.994945\nMg Al H O\n5 1 21 17\ndirect\n0.999936 0.005869 0.999127 Mg\n0.485578 0.997180 0.166986 Mg\n0.496514 0.004075 0.499410 Mg\n0.984190 0.999822 0.334162 Mg\n0.003911 0.994294 0.658407 Mg\n0.499787 0.994204 0.828252 Al\n0.625407 0.254315 0.081020 H\n0.782485 0.508561 0.207513 H\n0.875359 0.743564 0.101228 H\n0.175484 0.252298 0.234969 H\n0.305776 0.504619 0.382941 H\n0.422807 0.742946 0.265895 H\n0.681164 0.255287 0.403532 H\n0.679714 0.503098 0.540699 H\n0.718989 0.496708 0.300004 H\n0.926421 0.748068 0.435656 H\n0.174208 0.261924 0.565533 H\n0.118808 0.498862 0.693274 H\n0.153881 0.500184 0.473515 H\n0.416666 0.737215 0.592101 H\n0.646236 0.242837 0.739987 H\n0.664578 0.501074 0.855405 H\n0.661936 0.502575 0.652598 H\n0.889002 0.743984 0.755726 H\n0.156636 0.249939 0.887514 H\n0.434702 0.757434 0.915337 H\n0.716720 0.502575 0.951001 H\n0.563842 0.137606 0.055413 O\n0.913418 0.864306 0.096378 O\n0.054758 0.131872 0.222477 O\n0.550516 0.497146 0.247514 O\n0.409251 0.862257 0.266266 O\n0.554703 0.135069 0.394062 O\n0.035108 0.500221 0.413392 O\n0.924284 0.868519 0.438147 O\n0.069499 0.138524 0.565187 O\n0.400447 0.502775 0.566913 O\n0.438055 0.861057 0.607321 O\n0.558741 0.118985 0.737873 O\n0.823166 0.507337 0.711185 O\n0.937961 0.865344 0.779733 O\n0.069933 0.125755 0.883886 O\n0.498157 0.499686 0.906619 O\n0.446264 0.880027 0.925285 O\n",
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{
"id": "mp-734031",
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"structure_string": "Cs4 Dy4 N16 O60\n1.0\n11.836446 0.000000 0.000000\n0.000000 10.877083 0.000000\n0.000000 7.137765 11.216186\nCs Dy N O\n4 4 16 60\ndirect\n0.682452 0.291122 0.069852 Cs\n0.182452 0.708878 0.430148 Cs\n0.317548 0.708878 0.930148 Cs\n0.817548 0.291122 0.569852 Cs\n0.627752 0.690419 0.595388 Dy\n0.127752 0.309581 0.904612 Dy\n0.372248 0.309581 0.404612 Dy\n0.872248 0.690419 0.095388 Dy\n0.072829 0.607426 0.731937 N\n0.572829 0.392574 0.768063 N\n0.927171 0.392574 0.268063 N\n0.427171 0.607426 0.231937 N\n0.335597 0.306861 0.016237 N\n0.835597 0.693139 0.483763 N\n0.664403 0.693139 0.983763 N\n0.164403 0.306861 0.516237 N\n0.253771 0.120008 0.356196 N\n0.753771 0.879992 0.143804 N\n0.746229 0.879992 0.643804 N\n0.246229 0.120008 0.856196 N\n0.396844 0.729746 0.639533 N\n0.896844 0.270254 0.860467 N\n0.603156 0.270254 0.360467 N\n0.103156 0.729746 0.139533 N\n0.083026 0.567035 0.841781 O\n0.583026 0.432965 0.658219 O\n0.916974 0.432965 0.158219 O\n0.416974 0.567035 0.341781 O\n0.597157 0.493008 0.790415 O\n0.097157 0.506992 0.709585 O\n0.402843 0.506992 0.209585 O\n0.902843 0.493008 0.290415 O\n0.043187 0.729531 0.652513 O\n0.543187 0.270469 0.847487 O\n0.956813 0.270469 0.347487 O\n0.456813 0.729531 0.152513 O\n0.289575 0.425018 0.928959 O\n0.789575 0.574982 0.571041 O\n0.710425 0.574982 0.071041 O\n0.210425 0.425018 0.428959 O\n0.782734 0.811183 0.451936 O\n0.282734 0.188817 0.048064 O\n0.217266 0.188817 0.548064 O\n0.717266 0.811183 0.951936 O\n0.422924 0.310607 0.064661 O\n0.922924 0.689393 0.435339 O\n0.577076 0.689393 0.935339 O\n0.077076 0.310607 0.564661 O\n0.754799 0.739590 0.706363 O\n0.254799 0.260410 0.793637 O\n0.245201 0.260410 0.293637 O\n0.745201 0.739590 0.206363 O\n0.673585 0.933725 0.559064 O\n0.173585 0.066275 0.940936 O\n0.326415 0.066275 0.440936 O\n0.826415 0.933725 0.059064 O\n0.195271 0.042366 0.335103 O\n0.695271 0.957634 0.164897 O\n0.804729 0.957634 0.664897 O\n0.304729 0.042366 0.835103 O\n0.477516 0.778059 0.673025 O\n0.977516 0.221941 0.826975 O\n0.522484 0.221941 0.326975 O\n0.022484 0.778059 0.173025 O\n0.297061 0.732970 0.664275 O\n0.797061 0.267030 0.835725 O\n0.702939 0.267030 0.335725 O\n0.202939 0.732970 0.164275 O\n0.426632 0.675680 0.576907 O\n0.926632 0.324320 0.923093 O\n0.573368 0.324320 0.423093 O\n0.073368 0.675680 0.076907 O\n0.501687 0.868320 0.350610 O\n0.001687 0.131680 0.149390 O\n0.498313 0.131680 0.649390 O\n0.998313 0.868320 0.850610 O\n0.073849 0.241129 0.113251 O\n0.573849 0.758871 0.386749 O\n0.926151 0.758871 0.886749 O\n0.426151 0.241129 0.613251 O\n0.961100 0.075070 0.252811 O\n0.461100 0.924930 0.247189 O\n0.038900 0.924930 0.747189 O\n0.538900 0.075070 0.752811 O\n",
"nsites": 84,
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"O"
],
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"formula_full": "Cs4 Dy4 N16 O60",
"formula_reduced": "CsDyN4O15",
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"updated_at": "2021-11-28T01:36:50.993000Z",
"spacegroup": 14
},
{
"id": "mp-1216149",
"created_at": "2022-09-04T14:45:08.797114Z",
"structure_string": "Zr1 U10 Ti4\n1.0\n0.000116 0.000001 -2.826374\n-2.416196 -4.181724 0.000105\n-16.958306 12.570450 0.000710\nZr U Ti\n1 10 4\ndirect\n0.999999 0.999945 0.999988 Zr\n0.500020 0.070099 0.139896 U\n0.500021 0.667362 0.335250 U\n0.499991 0.266606 0.532767 U\n0.499955 0.864848 0.729636 U\n0.499985 0.462209 0.925480 U\n0.500006 0.537814 0.074617 U\n0.500045 0.135003 0.270188 U\n0.500011 0.733423 0.467408 U\n0.499980 0.332480 0.664568 U\n0.499982 0.929806 0.860204 U\n0.000022 0.602379 0.204273 Ti\n0.000009 0.200354 0.401589 Ti\n0.999994 0.799601 0.598410 Ti\n0.999978 0.397571 0.795727 Ti\n",
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"formula_full": "Zr1 U10 Ti4",
"formula_reduced": "Zr(U5Ti2)2",
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"spacegroup": 65
},
{
"id": "mp-7080",
"created_at": "2022-09-04T14:45:08.800248Z",
"structure_string": "Li5 Ni3 N3\n1.0\n3.262317 -5.650500 0.000000\n3.262317 5.650500 0.000000\n0.000000 0.000000 3.472375\nLi Ni N\n5 3 3\ndirect\n0.666667 0.333333 0.500000 Li\n0.333333 0.666667 0.500000 Li\n0.000000 0.263129 0.500000 Li\n0.263129 0.000000 0.500000 Li\n0.736871 0.736871 0.500000 Li\n0.000000 0.632867 0.000000 Ni\n0.367133 0.367133 0.000000 Ni\n0.632867 0.000000 0.000000 Ni\n0.000000 0.634565 0.500000 N\n0.634565 0.000000 0.500000 N\n0.365435 0.365435 0.500000 N\n",
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"energy": -57.05920113,
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{
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"structure_string": "Lu6 Sc6 O18\n1.0\n3.054508 -5.290562 0.000000\n3.054508 5.290562 0.000000\n0.000000 0.000000 12.114255\nLu Sc O\n6 6 18\ndirect\n0.333333 0.666667 0.232654 Lu\n0.000000 0.000000 0.270838 Lu\n0.000000 0.000000 0.770838 Lu\n0.333333 0.666667 0.732654 Lu\n0.666667 0.333333 0.732654 Lu\n0.666667 0.333333 0.232654 Lu\n0.000000 0.666555 0.498716 Sc\n0.000000 0.333445 0.998716 Sc\n0.333445 0.333445 0.498716 Sc\n0.666555 0.666555 0.998716 Sc\n0.333445 0.000000 0.998716 Sc\n0.666555 0.000000 0.498716 Sc\n0.000000 0.693726 0.669040 O\n0.000000 0.638698 0.330123 O\n0.000000 0.361302 0.830123 O\n0.000000 0.306274 0.169040 O\n0.333333 0.666667 0.021785 O\n0.000000 0.000000 0.469920 O\n0.000000 0.000000 0.969920 O\n0.333333 0.666667 0.521785 O\n0.306274 0.306274 0.669040 O\n0.361302 0.361302 0.330123 O\n0.306274 0.000000 0.169040 O\n0.638698 0.638698 0.830123 O\n0.693726 0.693726 0.169040 O\n0.361302 0.000000 0.830123 O\n0.666667 0.333333 0.521785 O\n0.666667 0.333333 0.021785 O\n0.638698 0.000000 0.330123 O\n0.693726 0.000000 0.669040 O\n",
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"formula_full": "Lu6 Sc6 O18",
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{
"id": "mp-561474",
"created_at": "2022-09-04T14:45:08.808935Z",
"structure_string": "K24 Li8 Si8 O32\n1.0\n9.864430 0.000000 0.000000\n0.000000 11.456557 0.000000\n0.000000 6.200647 10.183965\nK Li Si O\n24 8 8 32\ndirect\n0.917660 0.145482 0.890933 K\n0.081348 0.648962 0.939956 K\n0.581348 0.351038 0.560044 K\n0.770686 0.685580 0.340869 K\n0.270686 0.314420 0.159131 K\n0.088649 0.654032 0.456898 K\n0.258377 0.183945 0.473957 K\n0.758377 0.816055 0.026043 K\n0.911351 0.345968 0.543102 K\n0.087593 0.835543 0.594245 K\n0.411351 0.654032 0.956898 K\n0.588649 0.345968 0.043102 K\n0.412407 0.835543 0.094245 K\n0.417660 0.854518 0.609067 K\n0.582340 0.145482 0.390933 K\n0.918652 0.351038 0.060044 K\n0.729314 0.685580 0.840869 K\n0.741623 0.816055 0.526043 K\n0.241623 0.183945 0.973957 K\n0.082340 0.854518 0.109067 K\n0.587593 0.164457 0.905755 K\n0.418652 0.648962 0.439956 K\n0.229314 0.314420 0.659131 K\n0.912407 0.164457 0.405755 K\n0.863467 0.012555 0.717468 Li\n0.120618 0.515414 0.764687 Li\n0.379382 0.515414 0.264687 Li\n0.636533 0.012555 0.217468 Li\n0.363467 0.987445 0.782532 Li\n0.136533 0.987445 0.282532 Li\n0.620618 0.484586 0.735313 Li\n0.879382 0.484586 0.235313 Li\n0.873291 0.482241 0.733668 Si\n0.389357 0.977702 0.281634 Si\n0.610643 0.022298 0.718366 Si\n0.373291 0.517759 0.766332 Si\n0.110643 0.977702 0.781634 Si\n0.626709 0.482241 0.233668 Si\n0.889357 0.022298 0.218366 Si\n0.126709 0.517759 0.266332 Si\n0.057996 0.398083 0.243173 O\n0.280529 0.878869 0.261656 O\n0.521997 0.891459 0.373883 O\n0.957630 0.905614 0.362620 O\n0.780529 0.121131 0.238344 O\n0.042370 0.094386 0.637380 O\n0.274227 0.452577 0.898785 O\n0.457630 0.094386 0.137380 O\n0.942004 0.601917 0.756827 O\n0.506755 0.599191 0.778617 O\n0.770970 0.380189 0.857685 O\n0.442004 0.398083 0.743173 O\n0.798056 0.952543 0.150396 O\n0.229030 0.619811 0.142315 O\n0.270970 0.619811 0.642315 O\n0.542370 0.905614 0.862620 O\n0.298056 0.047457 0.349604 O\n0.021997 0.108541 0.126117 O\n0.774227 0.547423 0.601215 O\n0.725773 0.547423 0.101215 O\n0.201944 0.047457 0.849604 O\n0.219471 0.878869 0.761656 O\n0.719471 0.121131 0.738344 O\n0.978003 0.891459 0.873883 O\n0.493245 0.400809 0.221383 O\n0.993245 0.599191 0.278617 O\n0.478003 0.108541 0.626117 O\n0.225773 0.452577 0.398785 O\n0.557996 0.601917 0.256827 O\n0.006755 0.400809 0.721383 O\n0.729030 0.380189 0.357685 O\n0.701944 0.952543 0.650396 O\n",
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{
"id": "mp-1039263",
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"structure_string": "Mg2 Bi4\n1.0\n1.695184 6.538130 0.000000\n-1.695184 6.538130 0.000000\n0.000000 2.303956 7.982272\nMg Bi\n2 4\ndirect\n0.642063 0.642063 0.481593 Mg\n0.357937 0.357937 0.518407 Mg\n0.286980 0.286980 0.188058 Bi\n0.027423 0.027423 0.234297 Bi\n0.972577 0.972577 0.765703 Bi\n0.713020 0.713020 0.811942 Bi\n",
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{
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"structure_string": "In1 Sb1\n1.0\n3.807652 0.000000 0.000000\n0.000000 3.807652 0.000000\n0.000000 0.000000 3.807652\nIn Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sb\n",
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