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"structure_string": "K2 Te6 O12 F2\n1.0\n7.106238 -0.059886 0.785294\n0.696726 7.072254 0.785295\n-0.066638 -0.059887 7.149186\nK Te O F\n2 6 12 2\ndirect\n0.849959 0.849957 0.849958 K\n0.150042 0.150042 0.150042 K\n0.354354 0.126227 0.638244 Te\n0.873773 0.361755 0.645646 Te\n0.361756 0.645645 0.873772 Te\n0.126228 0.638244 0.354354 Te\n0.638245 0.354354 0.126227 Te\n0.645647 0.873772 0.361755 Te\n0.344803 0.951854 0.450238 O\n0.144253 0.656190 0.059216 O\n0.059216 0.144252 0.656191 O\n0.656191 0.059216 0.144252 O\n0.951856 0.450238 0.344802 O\n0.940785 0.855746 0.343809 O\n0.450239 0.344802 0.951855 O\n0.343810 0.940783 0.855747 O\n0.549762 0.655197 0.048144 O\n0.655197 0.048144 0.549761 O\n0.048145 0.549760 0.655197 O\n0.855748 0.343809 0.940784 O\n0.348915 0.348914 0.348914 F\n0.651086 0.651084 0.651085 F\n",
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{
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"structure_string": "Rb8 Cd2 Br12\n1.0\n9.239878 0.078945 0.056649\n0.056784 9.240041 0.056649\n0.078756 0.078945 9.239716\nRb Cd Br\n8 2 12\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.749999 0.750001 Rb\n0.871212 0.628788 0.250000 Rb\n0.250000 0.871211 0.628789 Rb\n0.628789 0.249999 0.871212 Rb\n0.128789 0.371211 0.750000 Rb\n0.750000 0.128788 0.371212 Rb\n0.371211 0.750000 0.128789 Rb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.499999 0.500000 Cd\n0.706833 0.930847 0.059804 Br\n0.430847 0.206833 0.559804 Br\n0.440196 0.569152 0.793167 Br\n0.793167 0.440195 0.569153 Br\n0.569153 0.793166 0.440197 Br\n0.069153 0.940196 0.293167 Br\n0.293167 0.069152 0.940197 Br\n0.940196 0.293166 0.069153 Br\n0.559804 0.430847 0.206834 Br\n0.206834 0.559803 0.430847 Br\n0.059804 0.706833 0.930848 Br\n0.930847 0.059803 0.706834 Br\n",
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{
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"updated_at": "2022-09-04T14:38:02.012534Z",
"structure_string": "Ti2 P2 Cl18\n1.0\n6.822463 -0.065378 0.056659\n-0.889405 8.803935 0.084756\n-1.051659 -1.865178 9.098709\nTi P Cl\n2 2 18\ndirect\n0.381486 0.365314 0.318976 Ti\n0.618513 0.634685 0.681025 Ti\n0.048943 0.189094 0.776978 P\n0.951056 0.810905 0.223023 P\n0.736733 0.942717 0.233229 Cl\n0.263266 0.057282 0.766772 Cl\n0.063830 0.801225 0.421475 Cl\n0.936169 0.198774 0.578525 Cl\n0.714858 0.485282 0.449570 Cl\n0.158546 0.902355 0.121020 Cl\n0.285141 0.514717 0.550431 Cl\n0.515498 0.240456 0.122873 Cl\n0.053212 0.287817 0.242888 Cl\n0.841453 0.097644 0.878980 Cl\n0.585398 0.839044 0.560752 Cl\n0.414601 0.160955 0.439249 Cl\n0.625109 0.413758 0.783006 Cl\n0.374889 0.586241 0.216994 Cl\n0.844553 0.604268 0.113315 Cl\n0.946787 0.712182 0.757113 Cl\n0.484501 0.759543 0.877128 Cl\n0.155446 0.395731 0.886685 Cl\n",
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{
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"updated_at": "2022-09-04T14:37:56.260578Z",
"structure_string": "Na12 Zn2 Se8\n1.0\n4.659978 -8.071319 -0.000000\n4.659978 8.071319 0.000000\n0.000000 -0.000000 7.151166\nNa Zn Se\n12 2 8\ndirect\n0.296769 0.148385 0.039452 Na\n0.528546 0.057092 0.365772 Na\n0.942908 0.471454 0.365772 Na\n0.471454 0.942908 0.865772 Na\n0.471454 0.528546 0.865772 Na\n0.057092 0.528546 0.865772 Na\n0.528546 0.471454 0.365772 Na\n0.148385 0.851616 0.539453 Na\n0.703231 0.851616 0.539453 Na\n0.851616 0.703231 0.039452 Na\n0.851616 0.148385 0.039452 Na\n0.148385 0.296769 0.539453 Na\n0.666667 0.333333 0.747821 Zn\n0.333333 0.666667 0.247821 Zn\n0.186215 0.813785 0.139049 Se\n0.666667 0.333333 0.098849 Se\n0.333333 0.666667 0.598849 Se\n0.372430 0.186215 0.639049 Se\n0.813785 0.186215 0.639049 Se\n0.813785 0.627570 0.639049 Se\n0.627570 0.813785 0.139049 Se\n0.186215 0.372430 0.139049 Se\n",
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{
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"created_at": "2022-09-04T14:38:01.921857Z",
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"structure_string": "Ca6 Ti2 Ni2 O12\n1.0\n6.419142 -0.029826 -0.250770\n-0.259590 6.413960 -0.250770\n-0.028776 -0.029826 6.423974\nCa Ti Ni O\n6 2 2 12\ndirect\n0.608557 0.891444 0.250000 Ca\n0.108557 0.750000 0.391444 Ca\n0.750000 0.391443 0.108557 Ca\n0.391444 0.108555 0.749999 Ca\n0.891443 0.249999 0.608555 Ca\n0.249999 0.608556 0.891442 Ca\n0.499999 0.499998 0.499999 Ti\n0.000000 0.000000 0.000000 Ti\n0.749999 0.749999 0.749999 Ni\n0.250000 0.250000 0.250000 Ni\n0.543024 0.206681 0.419495 O\n0.956975 0.080503 0.293319 O\n0.080504 0.293319 0.956975 O\n0.293319 0.956975 0.080503 O\n0.919495 0.706680 0.043024 O\n0.206681 0.419495 0.543025 O\n0.456975 0.793319 0.580504 O\n0.580504 0.456975 0.793319 O\n0.793319 0.580503 0.456974 O\n0.419495 0.543024 0.206680 O\n0.043025 0.919496 0.706680 O\n0.706680 0.043023 0.919496 O\n",
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{
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"created_at": "2022-09-04T14:38:03.396515Z",
"updated_at": "2022-09-04T14:38:03.396540Z",
"structure_string": "Ho4 Bi4 O14\n1.0\n0.000000 5.436461 5.436461\n5.436461 0.000000 5.436461\n5.436461 5.436461 0.000000\nHo Bi O\n4 4 14\ndirect\n0.500000 0.500000 -0.000000 Ho\n0.500000 0.000000 0.500000 Ho\n0.000000 0.500000 0.500000 Ho\n0.500000 0.500000 0.500000 Ho\n0.500000 0.000000 -0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 -0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.894014 0.355986 0.894014 O\n0.355986 0.355986 0.894014 O\n0.894014 0.894014 0.355986 O\n0.625000 0.625000 0.625000 O\n0.355986 0.894014 0.355986 O\n0.644014 0.644014 0.105986 O\n0.644014 0.105986 0.644014 O\n0.105986 0.105986 0.644014 O\n0.105986 0.644014 0.105986 O\n0.105986 0.644014 0.644014 O\n0.894014 0.355986 0.355986 O\n0.644014 0.105986 0.105986 O\n0.375000 0.375000 0.375000 O\n0.355986 0.894014 0.894014 O\n",
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{
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"created_at": "2022-09-04T14:37:56.786990Z",
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"structure_string": "Sr2 H4 Se4 O12\n1.0\n5.932424 -0.006559 -0.017507\n-2.053424 6.997195 0.111454\n-1.930955 -1.474874 7.295013\nSr H Se O\n2 4 4 12\ndirect\n0.331894 0.717259 0.551411 Sr\n0.668105 0.282742 0.448588 Sr\n0.066473 0.955269 0.303478 H\n0.247465 0.964713 0.056136 H\n0.752534 0.035288 0.943862 H\n0.933526 0.044732 0.696521 H\n0.076875 0.302323 0.138281 Se\n0.351167 0.237905 0.777002 Se\n0.648832 0.762096 0.222997 Se\n0.923124 0.697677 0.861718 Se\n0.971903 0.588885 0.678397 O\n0.548861 0.556782 0.305634 O\n0.776476 0.859080 0.783852 O\n0.430727 0.080710 0.647933 O\n0.569272 0.919291 0.352066 O\n0.237879 0.865593 0.950810 O\n0.451138 0.443218 0.694365 O\n0.028096 0.411116 0.321602 O\n0.016867 0.172973 0.664524 O\n0.983132 0.827028 0.335475 O\n0.223523 0.140920 0.216147 O\n0.762120 0.134409 0.049188 O\n",
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{
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"structure_string": "Bi4 Rh4 O14\n1.0\n6.344382 0.000000 3.662930\n2.114794 5.981540 3.662930\n0.000000 0.000000 7.325860\nBi Rh O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Bi\n-0.000000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Rh\n-0.000000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.919405 0.330594 0.919406 O\n0.919405 0.330594 0.330594 O\n0.080594 0.080594 0.669406 O\n0.669405 0.669406 0.080594 O\n0.669406 0.080594 0.669406 O\n0.669406 0.080594 0.080594 O\n0.330593 0.919406 0.330594 O\n0.080594 0.669406 0.080594 O\n0.330593 0.919406 0.919406 O\n0.375000 0.375000 0.375000 O\n0.080594 0.669406 0.669406 O\n0.624999 0.625000 0.625000 O\n0.919405 0.919406 0.330595 O\n0.330594 0.330594 0.919406 O\n",
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"structure_string": "Li4 Co4 Si2 O12\n1.0\n0.000000 4.850741 0.000000\n-4.181891 2.425371 0.000000\n0.000000 0.000000 9.660243\nLi Co Si O\n4 4 2 12\ndirect\n0.143747 0.500000 0.750000 Li\n0.356253 0.500000 0.250000 Li\n0.643747 0.500000 0.750000 Li\n0.856253 0.500000 0.250000 Li\n0.664533 0.670934 0.000000 Co\n0.164533 0.670934 0.500000 Co\n0.335467 0.329066 0.000000 Co\n0.835467 0.329066 0.500000 Co\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.187901 0.000000 0.598483 O\n0.312099 0.000000 0.098483 O\n0.182642 0.321075 0.397288 O\n0.996284 0.321075 0.897288 O\n0.496284 0.321075 0.602712 O\n0.503716 0.678925 0.397288 O\n0.003716 0.678925 0.102712 O\n0.817358 0.678925 0.602712 O\n0.317358 0.678925 0.897288 O\n0.687901 0.000000 0.901517 O\n0.682642 0.321075 0.102712 O\n0.812099 0.000000 0.401517 O\n",
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"structure_string": "Li4 Cr4 O14\n1.0\n6.427631 0.022465 -0.054203\n0.732085 6.339803 -0.146052\n2.720132 0.360078 6.726279\nLi Cr O\n4 4 14\ndirect\n0.085222 0.543601 0.338419 Li\n0.758305 0.841941 0.204231 Li\n0.578947 0.594529 0.902176 Li\n0.051998 0.238490 0.649098 Li\n0.211415 0.031376 0.209477 Cr\n0.612425 0.370688 0.308274 Cr\n0.088135 0.700776 0.778394 Cr\n0.523144 0.141975 0.744243 Cr\n0.291460 0.608290 0.859763 O\n0.288344 0.138875 0.959950 O\n0.638943 0.906945 0.694135 O\n0.746124 0.550395 0.354909 O\n0.053198 0.838996 0.242572 O\n0.455833 0.248229 0.543494 O\n0.442882 0.476085 0.198121 O\n0.126379 0.944422 0.693346 O\n0.788164 0.191245 0.169989 O\n0.703434 0.282054 0.774035 O\n0.084217 0.217296 0.367198 O\n0.440864 0.936658 0.239580 O\n0.087611 0.545510 0.602905 O\n0.835502 0.696868 0.960349 O\n",
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"created_at": "2022-09-04T14:36:17.761075Z",
"updated_at": "2022-09-04T14:36:17.761120Z",
"structure_string": "Li4 Fe2 Si4 O12\n1.0\n0.000000 5.350511 0.125396\n4.747829 0.000000 0.000000\n0.000000 -0.524988 -9.697320\nLi Fe Si O\n4 2 4 12\ndirect\n0.648924 0.198018 0.336252 Li\n0.839763 0.699196 0.487896 Li\n0.160236 0.199195 0.512103 Li\n0.351075 0.698018 0.663747 Li\n0.731747 0.692685 0.137958 Fe\n0.268252 0.192685 0.862041 Fe\n0.115056 0.208498 0.177917 Si\n0.306767 0.706529 0.341667 Si\n0.693233 0.206529 0.658333 Si\n0.884944 0.708498 0.822083 Si\n0.871484 0.361688 0.786415 O\n0.721346 0.855048 0.681095 O\n0.400220 0.288683 0.673328 O\n0.803415 0.290156 0.513866 O\n0.196585 0.790157 0.486134 O\n0.259774 0.297025 0.046476 O\n0.278653 0.355048 0.318904 O\n0.128515 0.861688 0.213585 O\n0.825302 0.298178 0.184768 O\n0.174698 0.798178 0.815232 O\n0.599779 0.788683 0.326672 O\n0.740226 0.797025 0.953524 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.9952615511610685,
"density_atomic": 0.08941945064127596,
"volume": 246.0314824372765,
"volume_molar": 6.734710084676124,
"formula_full": "Li4 Fe2 Si4 O12",
"formula_reduced": "Li2Fe(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.5931585181818178,
"spacegroup": 4
}
]
}