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{
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{
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{
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"updated_at": "2022-09-04T14:37:49.349125Z",
"structure_string": "Rb4 Bi4 F16\n1.0\n7.339501 0.000011 4.237484\n2.446554 6.919725 4.237409\n0.000045 -0.000061 8.474888\nRb Bi F\n4 4 16\ndirect\n0.000006 0.499986 0.000005 Rb\n0.000006 0.000003 0.000004 Rb\n0.499986 0.000005 0.000002 Rb\n0.000002 0.000005 0.499988 Rb\n0.500000 0.499999 0.000001 Bi\n0.000000 0.499999 0.500001 Bi\n0.500000 0.500000 0.500001 Bi\n0.500000 0.000001 0.499999 Bi\n0.160726 0.589274 0.589275 F\n0.625000 0.624999 0.625001 F\n0.410729 0.839269 0.410729 F\n0.874999 0.874998 0.875002 F\n0.160724 0.160726 0.589275 F\n0.589274 0.160725 0.160725 F\n0.124997 0.125003 0.125000 F\n0.589273 0.589273 0.160728 F\n0.160725 0.589273 0.160727 F\n0.410729 0.839270 0.839272 F\n0.839271 0.839270 0.410730 F\n0.589272 0.160728 0.589273 F\n0.839271 0.410728 0.410728 F\n0.839272 0.410729 0.839272 F\n0.410727 0.410730 0.839269 F\n0.374998 0.374999 0.375000 F\n",
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{
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"structure_string": "Si8 O16\n1.0\n5.625475 -0.000000 -1.387830\n-0.342384 5.615046 -1.387830\n0.001064 0.001131 12.099472\nSi O\n8 16\ndirect\n0.433119 0.310080 0.122928 Si\n0.316882 0.437152 0.377072 Si\n0.562849 0.683119 0.622928 Si\n0.689921 0.566882 0.877072 Si\n0.060192 0.939921 0.377072 Si\n0.689809 0.812849 0.122928 Si\n0.060080 0.939809 0.622928 Si\n0.187152 0.310192 0.877072 Si\n0.775958 0.775957 0.000000 O\n0.192762 0.692762 0.385522 O\n0.814672 0.814672 0.629343 O\n0.935329 0.435329 0.870657 O\n0.525957 0.474044 0.500000 O\n0.442761 0.442761 0.885522 O\n0.185329 0.185329 0.370657 O\n0.142246 0.125000 0.750000 O\n0.224044 0.224044 0.000000 O\n0.557240 0.557239 0.114478 O\n0.307239 0.807239 0.614478 O\n0.875001 0.857755 0.250000 O\n0.974044 0.025956 0.500000 O\n0.564672 0.064671 0.129343 O\n0.375000 0.392246 0.250000 O\n0.607755 0.625000 0.750000 O\n",
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{
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"updated_at": "2022-09-04T14:37:37.754138Z",
"structure_string": "Tm8 Cl16\n1.0\n6.179234 0.000000 0.000000\n0.000000 7.121829 0.000000\n0.000000 0.000000 12.106685\nTm Cl\n8 16\ndirect\n0.319095 0.047166 0.402243 Tm\n0.819095 0.952834 0.097757 Tm\n0.180905 0.547167 0.597757 Tm\n0.680904 0.452834 0.902243 Tm\n0.680904 0.952834 0.597757 Tm\n0.180905 0.047166 0.902243 Tm\n0.819095 0.452834 0.402243 Tm\n0.319095 0.547167 0.097757 Tm\n0.302834 0.877254 0.706432 Cl\n0.802834 0.122746 0.793568 Cl\n0.802834 0.622746 0.706432 Cl\n0.302834 0.377254 0.793568 Cl\n0.697166 0.122746 0.293568 Cl\n0.197166 0.877254 0.206432 Cl\n0.020768 0.704382 0.954553 Cl\n0.979232 0.295618 0.045446 Cl\n0.479232 0.204382 0.045446 Cl\n0.979232 0.795618 0.454553 Cl\n0.697166 0.622746 0.206432 Cl\n0.479232 0.704382 0.454553 Cl\n0.520767 0.795618 0.954553 Cl\n0.020768 0.204382 0.545446 Cl\n0.520767 0.295618 0.545446 Cl\n0.197166 0.377254 0.293568 Cl\n",
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{
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"structure_string": "H16 C4 N2 Cl2\n1.0\n0.000000 4.397410 -0.039853\n5.918040 0.000000 0.000000\n0.000000 -0.446654 -8.068920\nH C N Cl\n16 4 2 2\ndirect\n0.031680 0.750000 0.974805 H\n0.252413 0.105276 0.126867 H\n0.298830 0.099063 0.440953 H\n0.793698 0.401412 0.279180 H\n0.206303 0.598588 0.720820 H\n0.206303 0.901412 0.720820 H\n0.747588 0.605276 0.873133 H\n0.701170 0.900937 0.559047 H\n0.252413 0.394724 0.126867 H\n0.701170 0.599063 0.559047 H\n0.747588 0.894724 0.873133 H\n0.022059 0.250000 0.551200 H\n0.977942 0.750000 0.448800 H\n0.298830 0.400937 0.440953 H\n0.968320 0.250000 0.025194 H\n0.793698 0.098588 0.279180 H\n0.152517 0.250000 0.438293 C\n0.939109 0.250000 0.285184 C\n0.847484 0.750000 0.561707 C\n0.060892 0.750000 0.714816 C\n0.116255 0.250000 0.131317 N\n0.883746 0.750000 0.868683 N\n0.396659 0.750000 0.161100 Cl\n0.603342 0.250000 0.838899 Cl\n",
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"structure_string": "Co2 Mo2 H4 Se2 O14\n1.0\n4.958240 -0.012128 0.009636\n-2.275701 6.174911 -0.001450\n-1.140299 -0.724050 8.707945\nCo Mo H Se O\n2 2 4 2 14\ndirect\n0.500000 -0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.206630 0.405803 0.105347 Mo\n0.793370 0.594197 0.894654 Mo\n0.616226 0.140855 0.356093 H\n0.454046 0.247450 0.480296 H\n0.545954 0.752549 0.519705 H\n0.383774 0.859145 0.643908 H\n0.873674 0.822240 0.260423 Se\n0.126326 0.177759 0.739578 Se\n0.360219 0.414495 0.869065 O\n0.335727 0.020689 0.776507 O\n0.856516 0.538419 0.710417 O\n0.364482 0.742910 0.562912 O\n0.196231 0.269517 0.565617 O\n0.803769 0.730482 0.434384 O\n0.269606 0.157656 0.103146 O\n0.143484 0.461580 0.289584 O\n0.664273 0.979311 0.223494 O\n0.639781 0.585505 0.130936 O\n0.730394 0.842344 0.896855 O\n0.168249 0.695642 0.012792 O\n0.635518 0.257089 0.437089 O\n0.831751 0.304358 0.987209 O\n",
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"created_at": "2022-09-04T14:37:59.866550Z",
"updated_at": "2022-09-04T14:37:59.866573Z",
"structure_string": "Na4 Tm2 P2 C2 O14\n1.0\n0.000000 5.070907 0.010006\n6.905600 0.000000 0.000000\n0.000000 -0.180423 -9.303390\nNa Tm P C O\n4 2 2 2 14\ndirect\n0.234786 0.490233 0.211985 Na\n0.234786 0.009767 0.211985 Na\n0.765215 0.509767 0.788014 Na\n0.765215 0.990233 0.788014 Na\n0.778119 0.750000 0.369795 Tm\n0.221883 0.250000 0.630205 Tm\n0.696120 0.250000 0.415624 P\n0.303881 0.750000 0.584376 P\n0.727469 0.750000 0.079991 C\n0.272532 0.250000 0.920008 C\n0.470755 0.250000 0.829859 O\n0.194662 0.933759 0.655429 O\n0.194662 0.566241 0.655429 O\n0.776327 0.250000 0.579640 O\n0.611574 0.750000 0.592100 O\n0.388427 0.250000 0.407899 O\n0.960390 0.750000 0.143769 O\n0.805339 0.433759 0.344570 O\n0.805339 0.066241 0.344570 O\n0.529246 0.750000 0.170140 O\n0.039611 0.250000 0.856231 O\n0.307385 0.250000 0.054274 O\n0.223675 0.750000 0.420360 O\n0.692616 0.750000 0.945726 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"Tm",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-Tm",
"density": 3.7708974368324992,
"density_atomic": 0.07367150972657119,
"volume": 325.77043811203305,
"volume_molar": 8.17431430732305,
"formula_full": "Na4 Tm2 P2 C2 O14",
"formula_reduced": "Na2TmPCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.4171976875000003,
"spacegroup": 11
}
]
}