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{
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{
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{
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"structure_string": "Ca4 Zr2 Si8 O24\n1.0\n13.850420 0.000000 0.000000\n0.000000 5.391672 0.000000\n0.000000 2.431458 7.103778\nCa Zr Si O\n4 2 8 24\ndirect\n0.000000 0.000000 0.500000 Ca\n0.250000 0.165334 0.186302 Ca\n0.750000 0.834666 0.813698 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.000000 0.000000 Zr\n0.000000 0.000000 0.000000 Zr\n0.639764 0.431882 0.615540 Si\n0.862414 0.433238 0.182179 Si\n0.860236 0.431882 0.615540 Si\n0.137586 0.566762 0.817821 Si\n0.139764 0.568118 0.384460 Si\n0.637586 0.433238 0.182179 Si\n0.362414 0.566762 0.817821 Si\n0.360236 0.568118 0.384460 Si\n0.067970 0.793946 0.842373 O\n0.867387 0.724873 0.621734 O\n0.881170 0.731802 0.045553 O\n0.123078 0.596940 0.594301 O\n0.934727 0.212213 0.743567 O\n0.750000 0.305909 0.687206 O\n0.876922 0.403060 0.405699 O\n0.250000 0.694091 0.312794 O\n0.367387 0.275127 0.378266 O\n0.750000 0.370170 0.137313 O\n0.250000 0.629830 0.862687 O\n0.623078 0.403060 0.405699 O\n0.118830 0.268198 0.954447 O\n0.432030 0.793946 0.842373 O\n0.065273 0.787787 0.256433 O\n0.932030 0.206054 0.157627 O\n0.565273 0.212213 0.743567 O\n0.618830 0.731802 0.045553 O\n0.632613 0.724873 0.621734 O\n0.376922 0.596940 0.594301 O\n0.132613 0.275127 0.378266 O\n0.434727 0.787787 0.256433 O\n0.381170 0.268198 0.954447 O\n0.567970 0.206054 0.157627 O\n",
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{
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"structure_string": "Li1 Ti1 S2 O2\n1.0\n1.783610 2.927295 0.000000\n-1.783610 2.927295 0.000000\n0.000000 0.736980 9.601308\nLi Ti S O\n1 1 2 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.681950 0.681950 0.854176 S\n0.318050 0.318050 0.145824 S\n0.580189 0.580189 0.443878 O\n0.419811 0.419811 0.556122 O\n",
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{
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"structure_string": "Mg8 Si6\n1.0\n4.849521 0.000000 0.000000\n-1.208814 7.404853 0.000000\n-1.306712 -1.101817 8.134447\nMg Si\n8 6\ndirect\n0.669346 0.473896 0.851508 Mg\n0.775440 0.031301 0.982681 Mg\n0.792356 0.024294 0.600714 Mg\n0.219026 0.022514 0.373118 Mg\n0.568963 0.742934 0.241714 Mg\n0.082254 0.417148 0.550382 Mg\n0.043641 0.420902 0.164744 Mg\n0.194795 0.742869 0.802756 Mg\n0.348279 0.080238 0.730722 Si\n0.137055 0.309910 0.856225 Si\n0.733044 0.156189 0.301078 Si\n0.638825 0.654560 0.584847 Si\n0.021700 0.758132 0.096549 Si\n0.525247 0.415102 0.363071 Si\n",
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{
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"structure_string": "K12 Co4 O8\n1.0\n6.055867 -0.000007 0.001771\n-0.000025 7.373853 0.000013\n-0.000957 -0.000036 11.969473\nK Co O\n12 4 8\ndirect\n0.219140 0.250005 0.094333 K\n0.780851 0.749995 0.905664 K\n0.280879 0.249998 0.594282 K\n0.719139 0.750003 0.405717 K\n0.165184 0.500044 0.360195 K\n0.665198 0.999985 0.139796 K\n0.834797 0.000000 0.639803 K\n0.665200 0.500020 0.139796 K\n0.834799 0.500001 0.639803 K\n0.165186 0.999956 0.360194 K\n0.334811 0.999970 0.860203 K\n0.334816 0.500025 0.860205 K\n0.177135 0.750000 0.118128 Co\n0.322842 0.750000 0.618132 Co\n0.822868 0.250000 0.881870 Co\n0.677154 0.250000 0.381868 Co\n0.540505 0.749999 0.717373 O\n0.459487 0.250000 0.282624 O\n0.040565 0.249999 0.782606 O\n0.959433 0.750001 0.217397 O\n0.905053 0.249999 0.474203 O\n0.405109 0.749998 0.025794 O\n0.594888 0.250001 0.974209 O\n0.094958 0.750001 0.525803 O\n",
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{
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"structure_string": "Lu6 Ge26 Ru8\n1.0\n8.979954 0.000000 0.000000\n0.000000 8.979954 0.000000\n0.000000 0.000000 8.979954\nLu Ge Ru\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Lu\n0.500000 0.250000 0.000000 Lu\n0.750000 0.000000 0.500000 Lu\n0.000000 0.500000 0.250000 Lu\n0.500000 0.750000 0.000000 Lu\n0.250000 0.000000 0.500000 Lu\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.808511 0.351271 0.500000 Ge\n0.648729 0.500000 0.808511 Ge\n0.500000 0.191489 0.648729 Ge\n0.191489 0.648729 0.500000 Ge\n0.351271 0.500000 0.191489 Ge\n0.500000 0.808511 0.351271 Ge\n0.808511 0.648729 0.500000 Ge\n0.648729 0.500000 0.191489 Ge\n0.191489 0.351271 0.500000 Ge\n0.351271 0.500000 0.808511 Ge\n0.500000 0.808511 0.648729 Ge\n0.500000 0.191489 0.351271 Ge\n0.308511 0.000000 0.851271 Ge\n0.148729 0.308511 0.000000 Ge\n0.000000 0.148729 0.691489 Ge\n0.691489 0.000000 0.148729 Ge\n0.851271 0.691489 0.000000 Ge\n0.000000 0.851271 0.308511 Ge\n0.308511 0.000000 0.148729 Ge\n0.148729 0.691489 0.000000 Ge\n0.691489 0.000000 0.851271 Ge\n0.851271 0.308511 0.000000 Ge\n0.000000 0.148729 0.308511 Ge\n0.000000 0.851271 0.691489 Ge\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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{
"id": "mp-1176081",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.997556 0.000000 0.000000\n-0.364050 5.962832 0.000000\n-1.730795 -2.458444 9.624439\nLi Mn Co O\n9 2 5 16\ndirect\n0.259218 0.865143 0.743759 Li\n0.243490 0.386192 0.256085 Li\n0.741943 0.624952 0.743599 Li\n0.747137 0.128165 0.253568 Li\n0.244334 0.372915 0.747288 Li\n0.260928 0.866219 0.254653 Li\n0.749809 0.127557 0.747365 Li\n0.748202 0.632546 0.254450 Li\n0.498962 0.747314 0.498729 Li\n0.999381 0.996036 0.998551 Mn\n0.499291 0.253342 0.000364 Mn\n0.010703 0.508971 0.502014 Co\n0.500357 0.747307 0.999400 Co\n0.504766 0.251164 0.500442 Co\n0.000253 0.502761 0.001697 Co\n0.996114 0.993936 0.497014 Co\n0.134727 0.178808 0.881293 O\n0.111288 0.666997 0.380970 O\n0.635125 0.921766 0.879503 O\n0.638978 0.423827 0.392933 O\n0.142322 0.674230 0.886973 O\n0.125641 0.210292 0.398469 O\n0.641207 0.434317 0.884815 O\n0.644481 0.953288 0.388235 O\n0.347138 0.549104 0.613600 O\n0.363281 0.070249 0.117461 O\n0.857698 0.329815 0.616624 O\n0.858969 0.817030 0.115523 O\n0.366157 0.073408 0.607357 O\n0.360044 0.576762 0.117281 O\n0.904080 0.792000 0.604022 O\n0.863978 0.323589 0.115965 O\n",
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{
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"structure_string": "Cs8 V4 S20 O4\n1.0\n10.673296 0.000000 0.000000\n0.000000 7.652814 0.000000\n0.000000 5.018348 13.248165\nCs V S O\n8 4 20 4\ndirect\n0.971868 0.503513 0.238109 Cs\n0.528132 0.503513 0.738109 Cs\n0.028132 0.496487 0.761891 Cs\n0.471868 0.496487 0.261891 Cs\n0.261788 0.033346 0.578973 Cs\n0.238212 0.033346 0.078973 Cs\n0.738212 0.966654 0.421027 Cs\n0.761788 0.966654 0.921027 Cs\n0.696324 0.244959 0.118465 V\n0.803676 0.244959 0.618465 V\n0.303676 0.755041 0.881535 V\n0.196324 0.755041 0.381535 V\n0.003963 0.358017 0.547566 S\n0.496037 0.358017 0.047566 S\n0.996037 0.641983 0.452434 S\n0.503963 0.641983 0.952434 S\n0.225474 0.544715 0.035297 S\n0.274526 0.544715 0.535297 S\n0.774526 0.455285 0.964703 S\n0.725474 0.455285 0.464703 S\n0.053936 0.009660 0.296249 S\n0.446064 0.009660 0.796249 S\n0.946064 0.990340 0.703751 S\n0.553936 0.990340 0.203751 S\n0.096066 0.739053 0.948739 S\n0.403934 0.739053 0.448739 S\n0.903934 0.260947 0.051261 S\n0.596066 0.260947 0.551261 S\n0.238189 0.074642 0.315858 S\n0.261811 0.074642 0.815858 S\n0.761811 0.925358 0.684142 S\n0.738189 0.925358 0.184142 S\n0.719816 0.332425 0.208569 O\n0.780184 0.332425 0.708569 O\n0.280184 0.667575 0.791431 O\n0.219816 0.667575 0.291431 O\n",
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"elements": [
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"S",
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],
"chemical_system": "Cs-O-S-V",
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"density_atomic": 0.033268028169286465,
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"formula_full": "Cs8 V4 S20 O4",
"formula_reduced": "Cs2VS5O",
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"energy_uncorrected": -171.03153929,
"band_gap": 1.634,
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"updated_at": "2021-11-28T01:34:25.799000Z",
"spacegroup": 14
},
{
"id": "mp-11677",
"created_at": "2022-09-04T14:39:36.748933Z",
"structure_string": "Sr6 Si4 As8\n1.0\n8.501109 4.648303 0.000000\n-8.501109 4.648303 0.000000\n0.000000 4.006527 6.288496\nSr Si As\n6 4 8\ndirect\n0.941067 0.058933 0.250000 Sr\n0.058933 0.941067 0.750000 Sr\n0.564639 0.435362 0.750000 Sr\n0.435362 0.564638 0.250000 Sr\n0.813969 0.186032 0.750000 Sr\n0.186032 0.813968 0.250000 Sr\n0.169562 0.528329 0.844202 Si\n0.471671 0.830438 0.655798 Si\n0.830438 0.471671 0.155798 Si\n0.528329 0.169562 0.344202 Si\n0.949538 0.555759 0.782070 As\n0.444241 0.050462 0.717930 As\n0.678162 0.811402 0.748016 As\n0.188598 0.321838 0.751984 As\n0.321838 0.188598 0.251984 As\n0.811402 0.678162 0.248016 As\n0.555759 0.949538 0.282070 As\n0.050462 0.444241 0.217930 As\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Si",
"As"
],
"chemical_system": "As-Si-Sr",
"density": 4.134515493088964,
"density_atomic": 0.03621810353830082,
"volume": 496.9890259705319,
"volume_molar": 16.62743261427688,
"formula_full": "Sr6 Si4 As8",
"formula_reduced": "Sr3(SiAs2)2",
"formula_anonymous": "A2B3C4",
"energy": -84.04738961,
"energy_per_atom": -4.669299422777778,
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"updated_at": "2021-11-28T01:34:25.799000Z",
"spacegroup": 15
},
{
"id": "mp-1186819",
"created_at": "2022-09-04T14:39:48.209360Z",
"structure_string": "Rb4 Mg2\n1.0\n2.226736 9.713351 0.000000\n-2.226736 9.713351 0.000000\n0.000000 2.322908 8.675127\nRb Mg\n4 2\ndirect\n0.880628 0.880628 0.561835 Rb\n0.119372 0.119372 0.438165 Rb\n0.842923 0.842923 0.092759 Rb\n0.157077 0.157077 0.907241 Rb\n0.497669 0.497669 0.824409 Mg\n0.502331 0.502331 0.175591 Mg\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Mg-Rb",
"density": 1.7278481670040944,
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"volume": 375.269829696391,
"volume_molar": 37.66546229021491,
"formula_full": "Rb4 Mg2",
"formula_reduced": "Rb2Mg",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:34:25.801000Z",
"spacegroup": 12
}
]
}