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"structure_string": "K2 Mg2 P6 O18\n1.0\n3.321702 -5.753357 0.000000\n3.321702 5.753357 0.000000\n0.000000 0.000000 9.863437\nK Mg P O\n2 2 6 18\ndirect\n0.666667 0.333333 0.500000 K\n0.666667 0.333333 0.000000 K\n0.333333 0.666667 0.500000 Mg\n0.333333 0.666667 0.000000 Mg\n0.714978 0.773010 0.250000 P\n0.226989 0.285021 0.750000 P\n0.226989 0.941969 0.250000 P\n0.058030 0.773010 0.750000 P\n0.058031 0.285021 0.250000 P\n0.714978 0.941969 0.750000 P\n0.076625 0.668664 0.619694 O\n0.239388 0.190857 0.250000 O\n0.951469 0.760611 0.250000 O\n0.809143 0.048530 0.250000 O\n0.809142 0.760611 0.750000 O\n0.951469 0.190857 0.750000 O\n0.239388 0.048531 0.750000 O\n0.076625 0.668664 0.880306 O\n0.592038 0.668663 0.380306 O\n0.076625 0.407962 0.119694 O\n0.592038 0.668663 0.119694 O\n0.331336 0.923375 0.119694 O\n0.331336 0.407961 0.880306 O\n0.331336 0.923375 0.380306 O\n0.331336 0.407961 0.619694 O\n0.076625 0.407962 0.380306 O\n0.592038 0.923375 0.880306 O\n0.592038 0.923375 0.619694 O\n",
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"structure_string": "Li4 Al4 Si4 O16\n1.0\n4.953094 0.000000 0.000000\n0.000000 6.582106 0.000000\n0.000000 0.000000 10.059460\nLi Al Si O\n4 4 4 16\ndirect\n0.255991 0.988741 0.350979 Li\n0.755991 0.488741 0.149021 Li\n0.755991 0.011260 0.649021 Li\n0.255991 0.511260 0.850979 Li\n0.751718 0.510799 0.672681 Al\n0.251719 0.010799 0.827319 Al\n0.251719 0.489202 0.327319 Al\n0.751718 0.989202 0.172681 Al\n0.750801 0.726936 0.408780 Si\n0.750801 0.773065 0.908780 Si\n0.250802 0.226936 0.091220 Si\n0.250802 0.273064 0.591220 Si\n0.313116 0.226772 0.931167 O\n0.358325 0.061840 0.661339 O\n0.858325 0.938160 0.338661 O\n0.358325 0.438160 0.161339 O\n0.313116 0.273228 0.431167 O\n0.858325 0.561841 0.838661 O\n0.400324 0.461919 0.668712 O\n0.900323 0.961919 0.831288 O\n0.813116 0.726772 0.568833 O\n0.900323 0.538081 0.331288 O\n0.424122 0.710704 0.380177 O\n0.924122 0.289297 0.619823 O\n0.924122 0.210704 0.119823 O\n0.400324 0.038081 0.168712 O\n0.424122 0.789297 0.880177 O\n0.813116 0.773229 0.068833 O\n",
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"structure_string": "Ge4 Pb8 S16\n1.0\n7.502515 0.000000 -2.621939\n0.000000 9.215873 0.000000\n0.078676 0.000000 10.572254\nGe Pb S\n4 8 16\ndirect\n0.706613 0.811840 0.994449 Ge\n0.793388 0.311840 0.505551 Ge\n0.293388 0.188160 0.005551 Ge\n0.206613 0.688159 0.494449 Ge\n0.800462 0.168568 0.840808 Pb\n0.247904 0.057392 0.648630 Pb\n0.747904 0.442607 0.148631 Pb\n0.752097 0.942607 0.351369 Pb\n0.199540 0.831432 0.159192 Pb\n0.300461 0.331432 0.340808 Pb\n0.252097 0.557392 0.851369 Pb\n0.699540 0.668567 0.659191 Pb\n0.372089 0.512695 0.624486 S\n0.568192 0.906307 0.793105 S\n0.866549 0.634185 0.946041 S\n0.133452 0.365815 0.053959 S\n0.931810 0.406307 0.706895 S\n0.872089 0.987304 0.124487 S\n0.461541 0.298632 0.899501 S\n0.431809 0.093693 0.206895 S\n0.038460 0.798632 0.600498 S\n0.538460 0.701368 0.100498 S\n0.366548 0.865815 0.446041 S\n0.127912 0.012695 0.875513 S\n0.627912 0.487304 0.375513 S\n0.961541 0.201368 0.399502 S\n0.068192 0.593692 0.293105 S\n0.633453 0.134185 0.553959 S\n",
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{
"id": "jvasp-42925",
"created_at": "2022-09-04T14:37:28.276218Z",
"updated_at": "2022-09-04T14:37:28.276246Z",
"structure_string": "Na12 Mn4 O12\n1.0\n0.000000 5.984912 0.012445\n10.764406 0.000000 0.000000\n0.000000 -0.192165 -5.962460\nNa Mn O\n12 4 12\ndirect\n0.904361 0.775586 0.052055 Na\n0.853835 0.002805 0.353457 Na\n0.980640 0.280093 0.497504 Na\n0.404361 0.724415 0.052054 Na\n0.519358 0.780093 0.502497 Na\n0.353835 0.497195 0.353457 Na\n0.646164 0.502805 0.646544 Na\n0.480640 0.219907 0.497504 Na\n0.595638 0.275586 0.947946 Na\n0.019359 0.719908 0.502496 Na\n0.146164 0.997195 0.646544 Na\n0.095638 0.224414 0.947946 Na\n0.170566 0.501461 0.834845 Mn\n0.670565 0.998540 0.834845 Mn\n0.329433 0.001461 0.165155 Mn\n0.829433 0.498539 0.165156 Mn\n0.603196 0.911449 0.109702 O\n0.675387 0.370655 0.296864 O\n0.693999 0.628447 0.307680 O\n0.806000 0.128447 0.692321 O\n0.824612 0.870656 0.703137 O\n0.896803 0.411449 0.890299 O\n0.103196 0.588552 0.109702 O\n0.175387 0.129345 0.296864 O\n0.193999 0.871554 0.307680 O\n0.306000 0.371553 0.692321 O\n0.324612 0.629345 0.703136 O\n0.396803 0.088551 0.890299 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.972725325684542,
"density_atomic": 0.0728976990199768,
"volume": 384.099915037468,
"volume_molar": 8.26108483664169,
"formula_full": "Na12 Mn4 O12",
"formula_reduced": "Na3MnO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.28238210591133,
"spacegroup": 14
},
{
"id": "jvasp-22989",
"created_at": "2022-09-04T14:37:33.899876Z",
"updated_at": "2022-09-04T14:37:33.899898Z",
"structure_string": "K2 Tb6 F20\n1.0\n7.134451 -0.000000 4.119077\n2.378151 6.726425 4.119077\n0.000000 0.000000 8.238154\nTb K F\n6 2 20\ndirect\n0.239769 0.760230 0.760231 Tb\n0.760231 0.239769 0.239769 Tb\n0.760231 0.760230 0.239770 Tb\n0.239769 0.239769 0.760231 Tb\n0.760231 0.239769 0.760231 Tb\n0.239769 0.760230 0.239770 Tb\n0.750000 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.832399 0.500000 0.500000 F\n0.500000 0.500000 0.832400 F\n0.832399 0.500000 0.167601 F\n0.500000 0.832399 0.500000 F\n0.832399 0.167600 0.500000 F\n0.167601 0.500000 0.832399 F\n0.887842 0.887842 0.887843 F\n0.500000 0.167600 0.832399 F\n0.167601 0.832399 0.500000 F\n0.500000 0.500000 0.167601 F\n0.167601 0.500000 0.500000 F\n0.112158 0.112158 0.112158 F\n0.887842 0.887842 0.336475 F\n0.336474 0.887842 0.887843 F\n0.887842 0.336474 0.887843 F\n0.663526 0.112158 0.112158 F\n0.112158 0.663526 0.112158 F\n0.112158 0.112158 0.663526 F\n0.500000 0.832399 0.167601 F\n0.500000 0.167600 0.500000 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tb",
"K",
"F"
],
"chemical_system": "F-K-Tb",
"density": 5.929552239308549,
"density_atomic": 0.07082445829441349,
"volume": 395.34365209834004,
"volume_molar": 8.502911148245262,
"formula_full": "K2 Tb6 F20",
"formula_reduced": "KTb3F10",
"formula_anonymous": "AB3C10",
"energy_above_hull": 0.0389969983928572,
"spacegroup": 225
}
]
}