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{
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{
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{
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"structure_string": "Pm2 S4\n1.0\n-3.940913 -3.941255 -0.000390\n-3.941856 0.000553 -3.942590\n0.004014 -3.945661 -3.946053\nPm S\n2 4\ndirect\n0.749995 0.749987 0.749980 Pm\n0.000005 0.000013 0.000020 Pm\n0.875000 0.375000 0.375000 S\n0.375000 0.875000 0.375000 S\n0.375000 0.375000 0.875000 S\n0.375000 0.375000 0.375000 S\n",
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"formula_full": "Pm2 S4",
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"spacegroup": 227
},
{
"id": "mp-1217036",
"created_at": "2022-09-04T14:46:58.970820Z",
"structure_string": "U4 P4 Cl4 O24\n1.0\n-6.942439 6.942439 3.482126\n6.942439 -6.942439 3.482126\n6.942439 6.942439 -3.482126\nU P Cl O\n4 4 4 24\ndirect\n0.366223 0.172271 0.559164 U\n0.613108 0.807060 0.440836 U\n0.192940 0.633777 0.806048 U\n0.827729 0.386892 0.193952 U\n0.655670 0.196659 0.828310 P\n0.368349 0.827360 0.171690 P\n0.172640 0.344330 0.540989 P\n0.803341 0.631651 0.459011 P\n0.240047 0.141013 0.821913 Cl\n0.319100 0.418134 0.178087 Cl\n0.858987 0.680900 0.099034 Cl\n0.581866 0.759953 0.900966 Cl\n0.405901 0.048063 0.452208 O\n0.595855 0.953693 0.547792 O\n0.046307 0.594099 0.642161 O\n0.951937 0.404145 0.357839 O\n0.236876 0.102466 0.373297 O\n0.729170 0.863580 0.626703 O\n0.136420 0.763124 0.865590 O\n0.897534 0.270830 0.134410 O\n0.041492 0.841709 0.540905 O\n0.300804 0.500587 0.459095 O\n0.874274 0.322717 0.819786 O\n0.502930 0.054488 0.180214 O\n0.945512 0.125726 0.448443 O\n0.677283 0.497070 0.551557 O\n0.158291 0.699196 0.199783 O\n0.499413 0.958508 0.800217 O\n0.292960 0.319119 0.605442 O\n0.713677 0.687518 0.394558 O\n0.312482 0.707040 0.026159 O\n0.680881 0.286323 0.973841 O\n0.560653 0.221913 0.725716 O\n0.496197 0.834937 0.274284 O\n0.165063 0.439347 0.661260 O\n0.778087 0.503803 0.338740 O\n",
"nsites": 36,
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"elements": [
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"formula_full": "U4 P4 Cl4 O24",
"formula_reduced": "UPClO6",
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{
"id": "mp-1191852",
"created_at": "2022-09-04T14:46:58.973621Z",
"structure_string": "Mg6 Ti1 H16\n1.0\n0.000000 4.744034 4.744034\n4.744034 0.000000 4.744034\n4.744034 4.744034 0.000000\nMg Ti H\n6 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Ti\n0.887134 0.887134 0.338599 H\n0.887134 0.338599 0.887134 H\n0.338599 0.887134 0.887134 H\n0.887134 0.887134 0.887134 H\n0.112866 0.112866 0.661401 H\n0.112866 0.661401 0.112866 H\n0.661401 0.112866 0.112866 H\n0.112866 0.112866 0.112866 H\n0.644139 0.644139 0.067583 H\n0.644139 0.067583 0.644139 H\n0.067583 0.644139 0.644139 H\n0.644139 0.644139 0.644139 H\n0.355861 0.355861 0.932417 H\n0.355861 0.932417 0.355861 H\n0.932417 0.355861 0.355861 H\n0.355861 0.355861 0.355861 H\n",
"nsites": 23,
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"volume": 213.5371167302485,
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"formula_full": "Mg6 Ti1 H16",
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"updated_at": "2021-11-28T01:37:49.014000Z",
"spacegroup": 225
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{
"id": "mp-31208",
"created_at": "2022-09-04T14:46:58.975650Z",
"structure_string": "Li1 In2 Ir1\n1.0\n0.000000 3.272793 3.272793\n3.272793 0.000000 3.272793\n3.272793 3.272793 0.000000\nLi In Ir\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n0.000000 0.000000 0.000000 Ir\n",
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{
"id": "mp-1096899",
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"structure_string": "Cr4 N8\n1.0\n5.097564 0.000000 0.000000\n-1.813576 4.995188 0.000000\n-0.376560 -0.410913 6.647061\nCr N\n4 8\ndirect\n0.216188 0.133672 0.892411 Cr\n0.320500 0.934144 0.458163 Cr\n0.524002 0.720789 0.835780 Cr\n0.797164 0.421264 0.189036 Cr\n0.217229 0.142435 0.640677 N\n0.460815 0.722721 0.564057 N\n0.018190 0.724143 0.314420 N\n0.838995 0.921457 0.876430 N\n0.013095 0.306235 0.073594 N\n0.540750 0.453213 0.982763 N\n0.344439 0.902141 0.971018 N\n0.573353 0.177586 0.335580 N\n",
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{
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"created_at": "2022-09-04T14:46:58.979687Z",
"structure_string": "Tb1 Sm1 Co4 Ni6\n1.0\n3.985513 0.000000 0.000000\n0.000000 4.923510 0.000000\n0.000000 0.000000 8.519733\nTb Sm Co Ni\n1 1 4 6\ndirect\n0.000000 0.000000 0.500000 Tb\n0.000000 0.500000 0.000000 Sm\n0.000000 0.500000 0.333710 Co\n0.000000 0.000000 0.833232 Co\n0.000000 0.000000 0.166768 Co\n0.000000 0.500000 0.666290 Co\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.750285 0.250226 Ni\n0.500000 0.249715 0.749774 Ni\n0.500000 0.249715 0.250226 Ni\n0.500000 0.750285 0.749774 Ni\n",
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{
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"structure_string": "Ca6 B10 W16 Cl4 O26\n1.0\n9.033158 0.000000 0.000000\n0.000000 8.663440 0.000000\n0.000000 7.240957 14.621873\nCa B W Cl O\n6 10 16 4 26\ndirect\n0.872980 0.063765 0.989192 Ca\n0.127020 0.063765 0.489192 Ca\n0.956248 0.265213 0.598256 Ca\n0.043752 0.265213 0.098256 Ca\n0.041118 0.779244 0.731055 Ca\n0.958882 0.779244 0.231055 Ca\n0.041064 0.436685 0.912763 B\n0.958936 0.436685 0.412763 B\n0.016758 0.591513 0.623945 B\n0.983242 0.591513 0.123945 B\n0.019969 0.015702 0.334991 B\n0.980031 0.015702 0.834991 B\n0.034722 0.340922 0.784088 B\n0.965278 0.340922 0.284088 B\n0.997444 0.692319 0.948709 B\n0.002556 0.692319 0.448709 B\n0.674029 0.031495 0.752164 W\n0.325971 0.031495 0.252164 W\n0.503663 0.976819 0.620341 W\n0.496337 0.976819 0.120341 W\n0.613617 0.282443 0.503562 W\n0.386383 0.282443 0.003562 W\n0.372276 0.706728 0.611068 W\n0.627724 0.706728 0.111068 W\n0.604222 0.814988 0.305674 W\n0.395778 0.814988 0.805674 W\n0.343139 0.173746 0.683747 W\n0.656861 0.173746 0.183747 W\n0.504594 0.003849 0.937222 W\n0.495406 0.003849 0.437222 W\n0.772151 0.877716 0.585043 W\n0.227849 0.877716 0.085043 W\n0.532457 0.566120 0.916714 Cl\n0.467543 0.566120 0.416714 Cl\n0.436130 0.403197 0.726709 Cl\n0.563870 0.403197 0.226709 Cl\n0.812394 0.392695 0.463276 O\n0.187606 0.392695 0.963276 O\n0.926551 0.326457 0.964587 O\n0.073449 0.326457 0.464587 O\n0.997986 0.577456 0.038160 O\n0.002014 0.577456 0.538160 O\n0.785850 0.973790 0.262632 O\n0.214150 0.973790 0.762632 O\n0.012374 0.632242 0.885484 O\n0.987626 0.632242 0.385484 O\n0.877611 0.654805 0.647676 O\n0.122389 0.654805 0.147676 O\n0.051962 0.001941 0.093797 O\n0.948038 0.001941 0.593797 O\n0.032288 0.396238 0.691390 O\n0.967712 0.396238 0.191390 O\n0.858437 0.694911 0.125553 O\n0.141563 0.694911 0.625553 O\n0.912637 0.016032 0.760668 O\n0.087363 0.016032 0.260668 O\n0.061125 0.454646 0.818128 O\n0.938875 0.454646 0.318128 O\n0.013672 0.165084 0.844576 O\n0.986328 0.165084 0.344576 O\n0.988623 0.871637 0.921731 O\n0.011377 0.871637 0.421731 O\n",
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{
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"structure_string": "Zn24 P16\n1.0\n-5.719146 5.719146 5.719146\n5.719146 -5.719146 5.719146\n5.719146 5.719146 -5.719146\nZn P\n24 16\ndirect\n0.475556 0.227740 0.464511 Zn\n0.236772 0.272260 0.747817 Zn\n0.024444 0.488955 0.752183 Zn\n0.263228 0.011045 0.035489 Zn\n0.227740 0.464511 0.475556 Zn\n0.272260 0.747817 0.236772 Zn\n0.488955 0.752183 0.024444 Zn\n0.011045 0.035489 0.263228 Zn\n0.464511 0.475556 0.227740 Zn\n0.747817 0.236772 0.272260 Zn\n0.752183 0.024444 0.488955 Zn\n0.035489 0.263228 0.011045 Zn\n0.524444 0.772260 0.535489 Zn\n0.763228 0.727740 0.252183 Zn\n0.975556 0.511045 0.247817 Zn\n0.736772 0.988955 0.964511 Zn\n0.772260 0.535489 0.524444 Zn\n0.727740 0.252183 0.763228 Zn\n0.511045 0.247817 0.975556 Zn\n0.988955 0.964511 0.736772 Zn\n0.535489 0.524444 0.772260 Zn\n0.252183 0.763228 0.727740 Zn\n0.247817 0.975556 0.511045 Zn\n0.964511 0.736772 0.988955 Zn\n0.500000 0.000000 0.500000 P\n0.500000 0.500000 0.000000 P\n0.000000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.760237 0.250000 0.010237 P\n0.739763 0.750000 0.489763 P\n0.250000 0.010237 0.760237 P\n0.750000 0.489763 0.739763 P\n0.010237 0.760237 0.250000 P\n0.489763 0.739763 0.750000 P\n0.239763 0.750000 0.989763 P\n0.260237 0.250000 0.510237 P\n0.750000 0.989763 0.239763 P\n0.250000 0.510237 0.260237 P\n0.989763 0.239763 0.750000 P\n0.510237 0.260237 0.250000 P\n",
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},
{
"id": "mp-622375",
"created_at": "2022-09-04T14:46:58.985888Z",
"structure_string": "Mn6 Ga12 S24\n1.0\n6.363947 -0.004282 -1.015231\n-3.196700 10.743993 -5.296226\n0.005336 -0.012809 13.065916\nMn Ga S\n6 12 24\ndirect\n0.463597 0.216415 0.433999 Mn\n0.119791 0.869389 0.740000 Mn\n0.536741 0.783839 0.564983 Mn\n0.705329 0.956889 0.912443 Mn\n0.295419 0.043265 0.086997 Mn\n0.878227 0.127776 0.257278 Mn\n0.293428 0.671963 0.919357 Ga\n0.453880 0.833127 0.252181 Ga\n0.300874 0.417519 0.250820 Ga\n0.710395 0.328805 0.080448 Ga\n0.034144 0.887255 0.402468 Ga\n0.129437 0.246067 0.918467 Ga\n0.969971 0.115602 0.599694 Ga\n0.872426 0.518240 0.402289 Ga\n0.130786 0.485739 0.598396 Ga\n0.550945 0.166220 0.748566 Ga\n0.702054 0.581100 0.748247 Ga\n0.871197 0.750878 0.080739 Ga\n0.746673 0.743425 0.237414 S\n0.257234 0.256538 0.764459 S\n0.426632 0.414045 0.603215 S\n0.670931 0.150193 0.088203 S\n0.596104 0.591030 0.918165 S\n0.079638 0.059969 0.910521 S\n0.010684 0.508027 0.764342 S\n0.256106 0.238607 0.263779 S\n0.824852 0.325679 0.918081 S\n0.991994 0.492652 0.235771 S\n0.917053 0.911749 0.569064 S\n0.922051 0.936888 0.087507 S\n0.086536 0.090454 0.433092 S\n0.404804 0.406888 0.080697 S\n0.331927 0.849517 0.910257 S\n0.845436 0.345334 0.433138 S\n0.570658 0.584649 0.399133 S\n0.496520 0.975165 0.736200 S\n0.324697 0.810494 0.397006 S\n0.508950 0.024755 0.264667 S\n0.743363 0.760033 0.735618 S\n0.158037 0.659123 0.567661 S\n0.180337 0.675141 0.081770 S\n0.671385 0.185029 0.600137 S\n",
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"elements": [
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],
"chemical_system": "Ga-Mn-S",
"density": 3.6006477739871556,
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"volume": 892.777758267215,
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"formula_full": "Mn6 Ga12 S24",
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},
{
"id": "mp-1276293",
"created_at": "2022-09-04T14:46:58.987302Z",
"structure_string": "La8 Ti4 Cr4 O24\n1.0\n2.807394 -4.905379 0.007977\n5.680004 3.293187 8.959664\n-5.749498 -3.355139 4.544416\nLa Ti Cr O\n8 4 4 24\ndirect\n0.001991 0.249638 0.251082 La\n0.508140 0.488981 0.747212 La\n0.006985 0.753940 0.252417 La\n0.501230 0.000296 0.751150 La\n0.991891 0.761036 0.752781 La\n0.498066 0.000573 0.248886 La\n0.998640 0.249650 0.749002 La\n0.493047 0.496185 0.247622 La\n0.000312 0.001709 0.000408 Ti\n0.499601 0.248252 0.499551 Ti\n0.001111 0.501441 0.000432 Ti\n0.498899 0.748561 0.499548 Ti\n0.998310 0.001195 0.498851 Cr\n0.501778 0.248757 0.001269 Cr\n0.000745 0.501734 0.501841 Cr\n0.499487 0.748407 0.998085 Cr\n0.708195 0.613212 0.549063 O\n0.210298 0.861796 0.041553 O\n0.715875 0.108463 0.537903 O\n0.223762 0.357926 0.051595 O\n0.224863 0.643248 0.454152 O\n0.719448 0.894809 0.958053 O\n0.213327 0.142513 0.464485 O\n0.721647 0.387439 0.956770 O\n0.094368 0.478420 0.770221 O\n0.591612 0.752188 0.267286 O\n0.073949 0.001548 0.747156 O\n0.576790 0.247860 0.248808 O\n0.780538 0.355117 0.541946 O\n0.275080 0.606834 0.045956 O\n0.778445 0.862501 0.543053 O\n0.286616 0.107548 0.035510 O\n0.908433 0.497552 0.232724 O\n0.405627 0.771620 0.729829 O\n0.923121 0.002093 0.251126 O\n0.425898 0.248359 0.752768 O\n0.289748 0.388299 0.458460 O\n0.791815 0.636818 0.950985 O\n0.276361 0.892073 0.448395 O\n0.783948 0.141407 0.962069 O\n",
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"elements": [
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"O"
],
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"density": 6.22122857787181,
"density_atomic": 0.07909531827450707,
"volume": 505.7189334667898,
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"formula_full": "La8 Ti4 Cr4 O24",
"formula_reduced": "La2TiCrO6",
"formula_anonymous": "ABC2D6",
"energy": -364.4266831,
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}
]
}