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{
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{
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{
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"structure_string": "Fe2 P2 H6 C2 O14\n1.0\n4.771358 0.069725 -1.493913\n-1.882365 7.316630 -0.843892\n0.067134 0.054965 7.596826\nFe P H C O\n2 2 6 2 14\ndirect\n0.466263 0.700097 0.743188 Fe\n0.533736 0.299903 0.256813 Fe\n0.856458 0.713383 0.452124 P\n0.143540 0.286617 0.547876 P\n0.041178 0.328549 0.040441 H\n0.756291 0.602771 0.080825 H\n0.958821 0.671451 0.959560 H\n0.247059 0.017769 0.602809 H\n0.752939 0.982231 0.397192 H\n0.243707 0.397230 0.919176 H\n0.625733 0.052799 0.973943 C\n0.374265 0.947201 0.026058 C\n0.273408 0.146664 0.665092 O\n0.293116 0.029112 0.146764 O\n0.706882 0.970888 0.853236 O\n0.199063 0.457415 0.694131 O\n0.800936 0.542585 0.305870 O\n0.726591 0.853337 0.334909 O\n0.706273 0.670998 0.597103 O\n0.270108 0.783961 0.940603 O\n0.242767 0.383845 0.047436 O\n0.757232 0.616155 0.952565 O\n0.293726 0.329003 0.402898 O\n0.181897 0.795552 0.549255 O\n0.729891 0.216039 0.059398 O\n0.818102 0.204448 0.450746 O\n",
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{
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"created_at": "2022-09-04T14:38:44.423854Z",
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"structure_string": "Rb2 Al2 Si6 O16\n1.0\n7.741951 -0.049935 1.952633\n-3.639965 6.833078 1.952633\n0.021079 0.034856 7.200275\nRb Al Si O\n2 2 6 16\ndirect\n0.286071 0.297962 0.855782 Rb\n0.702038 0.713929 0.144216 Rb\n0.596503 0.834180 0.659533 Al\n0.165820 0.403497 0.340465 Al\n0.800305 0.178731 0.224552 Si\n0.196872 0.811883 0.780146 Si\n0.188117 0.803128 0.219853 Si\n0.400199 0.160070 0.341978 Si\n0.839929 0.599801 0.658020 Si\n0.821269 0.199695 0.775447 Si\n0.968451 0.705885 0.405529 O\n0.337795 0.713977 0.748267 O\n0.738212 0.360015 0.733351 O\n0.353089 0.339604 0.279243 O\n0.660396 0.646911 0.720756 O\n0.706808 0.957582 0.391401 O\n0.294115 0.031548 0.594470 O\n0.326459 0.019179 0.215768 O\n0.152168 0.847832 -0.000000 O\n0.842345 0.157654 -0.000000 O\n0.007576 0.333790 0.213792 O\n0.286023 0.662205 0.251732 O\n0.980820 0.673541 0.784231 O\n0.666210 -0.007576 0.786207 O\n0.042418 0.293191 0.608597 O\n0.639985 0.261788 0.266648 O\n",
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{
"id": "jvasp-116628",
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"structure_string": "Ba2 Yb2 Al6 Si2 N8 O6\n1.0\n6.155226 -0.000000 0.000000\n-3.077613 5.330582 0.000000\n-0.000000 -0.000000 10.165202\nYb Ba Al Si N O\n2 2 6 2 8 6\ndirect\n0.666667 0.333333 0.925364 Yb\n0.333334 0.666666 0.425364 Yb\n0.666667 0.333333 0.551390 Ba\n0.333334 0.666666 0.051391 Ba\n0.165792 0.331584 0.741214 Al\n0.165793 0.834208 0.741214 Al\n0.834209 0.668415 0.241214 Al\n0.668416 0.834208 0.741214 Al\n0.834208 0.165792 0.241214 Al\n0.331585 0.165792 0.241214 Al\n0.000000 0.000000 0.000661 Si\n0.000000 0.000000 0.500661 Si\n0.000000 0.000000 0.321757 N\n0.000000 0.000000 0.821757 N\n0.301658 0.150829 0.060519 N\n0.849172 0.150829 0.060519 N\n0.150829 0.301657 0.560519 N\n0.849172 0.698342 0.060519 N\n0.150829 0.849171 0.560519 N\n0.698343 0.849171 0.560519 N\n0.512222 0.487779 0.292978 O\n0.487779 0.975557 0.792978 O\n0.487779 0.512221 0.792978 O\n0.512222 0.024442 0.292978 O\n0.024443 0.512221 0.792978 O\n0.975558 0.487779 0.292978 O\n",
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{
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"structure_string": "Ca4 Al6 O16\n1.0\n7.346197 -0.000000 -2.597273\n-3.673098 6.361993 -2.597273\n-0.000000 -0.000000 7.791818\nCa Al O\n4 6 16\ndirect\n0.338868 0.338868 0.338868 Ca\n0.661132 0.000000 0.000000 Ca\n-0.000000 0.661132 0.000000 Ca\n0.000000 0.000000 0.661132 Ca\n0.500000 0.750000 0.250000 Al\n0.250000 0.500000 0.750000 Al\n0.500000 0.250000 0.750000 Al\n0.750000 0.250000 0.500001 Al\n0.250000 0.750000 0.500000 Al\n0.750000 0.500000 0.250000 Al\n0.562754 0.286960 0.562755 O\n0.171811 0.000000 0.000000 O\n0.828189 0.828189 0.828190 O\n0.275794 0.713040 0.275795 O\n0.437246 0.000000 0.724206 O\n0.724206 0.000000 0.437246 O\n0.724206 0.437246 0.000000 O\n-0.000000 0.437246 0.724206 O\n0.275794 0.275794 0.713040 O\n-0.000000 0.724205 0.437246 O\n0.562754 0.562754 0.286960 O\n-0.000000 0.171810 0.000000 O\n0.713040 0.275794 0.275795 O\n0.286960 0.562754 0.562755 O\n0.437246 0.724205 0.000000 O\n0.000000 0.000000 0.171811 O\n",
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"structure_string": "Na2 Fe4 Pb2 F18\n1.0\n7.135892 -0.090875 0.167890\n-3.518692 6.208705 0.167890\n-0.049986 -0.084543 7.640801\nNa Fe Pb F\n2 4 2 18\ndirect\n0.500000 -0.000000 0.000000 Na\n-0.000000 0.500000 0.500000 Na\n-0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.472894 0.527105 0.750000 Pb\n0.527105 0.472894 0.250000 Pb\n0.305960 0.223539 0.983879 F\n0.694039 0.776460 0.016120 F\n0.274820 0.582290 0.075129 F\n0.725179 0.417709 0.924870 F\n0.417709 0.725179 0.424871 F\n0.582290 0.274820 0.575129 F\n0.907463 0.524769 0.222400 F\n0.092537 0.475230 0.777600 F\n0.970362 0.029636 0.750000 F\n0.524769 0.907462 0.722400 F\n0.029637 0.970362 0.250000 F\n0.223538 0.305960 0.483880 F\n0.897175 0.206284 0.050275 F\n0.102824 0.793715 0.949725 F\n0.793715 0.102823 0.449725 F\n0.206284 0.897175 0.550275 F\n0.475230 0.092537 0.277600 F\n0.776461 0.694038 0.516120 F\n",
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{
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"structure_string": "Yb10 Al4 Sb12\n1.0\n4.423919 0.000000 0.000000\n0.000000 7.335839 -0.000000\n0.000000 -0.000000 22.916654\nYb Al Sb\n10 4 12\ndirect\n0.000000 0.449888 0.910774 Yb\n0.000000 0.266846 0.746958 Yb\n0.000000 0.766846 0.753041 Yb\n0.000000 0.550112 0.089226 Yb\n0.000000 0.949888 0.589226 Yb\n0.000000 0.000000 0.000000 Yb\n0.000000 0.733154 0.253042 Yb\n0.000000 0.050112 0.410774 Yb\n0.000000 0.500000 0.500000 Yb\n0.000000 0.233154 0.246958 Yb\n0.500000 0.315591 0.621405 Al\n0.500000 0.684409 0.378595 Al\n0.500000 0.815591 0.878595 Al\n0.500000 0.184409 0.121405 Al\n0.500000 0.299815 0.004372 Sb\n0.500000 0.799815 0.495628 Sb\n0.000000 0.471337 0.363780 Sb\n0.000000 0.971337 0.136220 Sb\n0.500000 0.511166 0.811865 Sb\n0.500000 0.488834 0.188135 Sb\n0.000000 0.028663 0.863780 Sb\n0.000000 0.528663 0.636220 Sb\n0.500000 0.988834 0.311865 Sb\n0.500000 0.200185 0.504372 Sb\n0.500000 0.011166 0.688135 Sb\n0.500000 0.700185 0.995628 Sb\n",
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"created_at": "2022-09-04T14:35:45.508125Z",
"updated_at": "2022-09-04T14:35:45.508144Z",
"structure_string": "Mn2 H8 C4 O12\n1.0\n5.364629 0.000146 1.940825\n2.618321 5.667154 1.147761\n0.042008 0.012767 8.268410\nMn H C O\n2 8 4 12\ndirect\n0.938542 0.249995 0.750003 Mn\n0.061460 0.750004 0.249996 Mn\n0.010817 0.798915 0.856674 H\n0.666417 0.701078 0.643317 H\n0.156220 0.802048 0.649566 H\n0.333583 0.298922 0.356682 H\n0.843779 0.197953 0.350433 H\n0.392174 0.302047 0.149571 H\n0.989184 0.201086 0.143326 H\n0.607825 0.697954 0.850427 H\n0.511655 0.751933 0.350171 C\n0.386242 0.251928 0.850174 C\n0.488347 0.248070 0.649829 C\n0.613756 0.748073 0.149825 C\n0.671288 0.755789 0.423170 O\n0.328711 0.244213 0.576830 O\n0.277353 0.750868 0.425101 O\n0.149755 0.255786 0.923176 O\n0.722648 0.249133 0.574898 O\n0.850247 0.744217 0.076823 O\n0.250546 0.364821 0.260828 O\n0.876187 0.135194 0.239171 O\n0.123813 0.864805 0.760829 O\n0.546684 0.250863 0.925102 O\n0.453317 0.749139 0.074898 O\n0.749453 0.635179 0.739170 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mn",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mn-O",
"density": 2.3692099912951976,
"density_atomic": 0.1036274600202694,
"volume": 250.89874821706942,
"volume_molar": 5.811336839503812,
"formula_full": "Mn2 H8 C4 O12",
"formula_reduced": "MnH4(CO3)2",
"formula_anonymous": "AB2C4D6",
"energy_above_hull": 3.7917475570291774,
"spacegroup": 15
},
{
"id": "jvasp-48319",
"created_at": "2022-09-04T14:35:41.795202Z",
"updated_at": "2022-09-04T14:35:41.795228Z",
"structure_string": "Li4 Mn6 F16\n1.0\n3.190908 -5.526816 0.000000\n3.190908 5.526816 -0.000000\n-0.000000 -0.000000 8.970530\nLi Mn F\n4 6 16\ndirect\n0.666667 0.333333 0.458773 Li\n0.666667 0.333333 0.094894 Li\n0.333333 0.666667 0.958773 Li\n0.333333 0.666667 0.594894 Li\n0.669997 0.834999 0.254083 Mn\n0.834999 0.165002 0.754083 Mn\n0.165002 0.330003 0.254083 Mn\n0.834999 0.669997 0.754083 Mn\n0.330003 0.165002 0.754083 Mn\n0.165002 0.834999 0.254083 Mn\n0.825534 0.174466 0.357614 F\n0.333333 0.666667 0.380852 F\n0.174466 0.348932 0.857614 F\n0.486212 0.972423 0.121247 F\n0.027577 0.513789 0.121247 F\n0.174466 0.825534 0.857614 F\n0.972423 0.486212 0.621247 F\n0.666667 0.333333 0.880852 F\n0.825534 0.651068 0.357614 F\n0.000000 0.000000 0.132818 F\n0.000000 0.000000 0.632818 F\n0.486212 0.513789 0.121247 F\n0.513789 0.486212 0.621247 F\n0.348932 0.174466 0.357614 F\n0.513789 0.027577 0.621247 F\n0.651068 0.825534 0.857614 F\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.4709954792875326,
"density_atomic": 0.08217428999075493,
"volume": 316.4006650124406,
"volume_molar": 7.3284974663943245,
"formula_full": "Li4 Mn6 F16",
"formula_reduced": "Li2Mn3F8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 1.0217633833952255,
"spacegroup": 186
}
]
}