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{
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{
"id": "mp-23985",
"created_at": "2022-09-04T14:40:04.548223Z",
"structure_string": "Li2 H12 Br2 O14\n1.0\n3.949242 -6.840288 0.000000\n3.949242 6.840288 0.000000\n0.000000 0.000000 5.697372\nLi H Br O\n2 12 2 14\ndirect\n0.000000 0.000000 0.706565 Li\n0.000000 0.000000 0.206565 Li\n0.738257 0.674222 0.948659 H\n0.261743 0.935964 0.448659 H\n0.325778 0.064036 0.948659 H\n0.935964 0.261743 0.948659 H\n0.064036 0.738257 0.448659 H\n0.261743 0.325778 0.448659 H\n0.674222 0.935964 0.448659 H\n0.738257 0.064036 0.948659 H\n0.674222 0.738257 0.448659 H\n0.064036 0.325778 0.448659 H\n0.935964 0.674222 0.948659 H\n0.325778 0.261743 0.948659 H\n0.333333 0.666667 0.002250 Br\n0.666667 0.333333 0.502250 Br\n0.880561 0.761123 0.953744 O\n0.552908 0.105816 0.402149 O\n0.761123 0.880561 0.453744 O\n0.880561 0.119439 0.953744 O\n0.119439 0.880561 0.453744 O\n0.552908 0.447092 0.402149 O\n0.105816 0.552908 0.902149 O\n0.447092 0.894184 0.902149 O\n0.119439 0.238877 0.453744 O\n0.894184 0.447092 0.402149 O\n0.447092 0.552908 0.902149 O\n0.666667 0.333333 0.790851 O\n0.333333 0.666667 0.290851 O\n0.238877 0.119439 0.953744 O\n",
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},
{
"id": "mp-1211547",
"created_at": "2022-09-04T14:40:04.551741Z",
"structure_string": "K8 Th4 O12\n1.0\n5.596093 3.225842 0.000000\n-5.596093 3.225842 0.000000\n0.000000 2.206843 12.617189\nK Th O\n8 4 12\ndirect\n0.658159 0.815106 0.000514 K\n0.341841 0.184894 0.999486 K\n0.184894 0.341841 0.499486 K\n0.815106 0.658159 0.500514 K\n0.584234 0.415766 0.250000 K\n0.415766 0.584234 0.750000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.249938 0.750062 0.250000 Th\n0.750062 0.249938 0.750000 Th\n0.917554 0.082446 0.250000 Th\n0.082446 0.917554 0.750000 Th\n0.834395 0.001973 0.652255 O\n0.165605 0.998027 0.347745 O\n0.998027 0.165605 0.847745 O\n0.001973 0.834395 0.152255 O\n0.550349 0.765837 0.348038 O\n0.449651 0.234163 0.651962 O\n0.234163 0.449651 0.151962 O\n0.765837 0.550349 0.848038 O\n0.617208 0.064049 0.152527 O\n0.382792 0.935951 0.847473 O\n0.935951 0.382792 0.347473 O\n0.064049 0.617208 0.652527 O\n",
"nsites": 24,
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"elements": [
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"density": 5.223407273083865,
"density_atomic": 0.052685441290097196,
"volume": 455.5338137503854,
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"formula_full": "K8 Th4 O12",
"formula_reduced": "K2ThO3",
"formula_anonymous": "AB2C3",
"energy": -168.78786589,
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"updated_at": "2021-11-28T01:34:45.275000Z",
"spacegroup": 15
},
{
"id": "mp-26120",
"created_at": "2022-09-04T14:40:04.553915Z",
"structure_string": "Fe2 P10 O30\n1.0\n5.079047 0.000000 -0.837411\n0.000000 13.856231 0.000000\n0.363208 0.000000 8.736756\nFe P O\n2 10 30\ndirect\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.658482 0.922625 0.179532 P\n0.980937 0.642118 0.465067 P\n0.019063 0.142118 0.534933 P\n0.019063 0.357882 0.534933 P\n0.341518 0.077375 0.820468 P\n0.341518 0.422625 0.820468 P\n0.980937 0.857882 0.465067 P\n0.551254 0.250000 0.994306 P\n0.658482 0.577375 0.179532 P\n0.448746 0.750000 0.005694 P\n0.519902 0.984926 0.292554 O\n0.760084 0.975660 0.053497 O\n0.239916 0.024340 0.946503 O\n0.239916 0.475660 0.946503 O\n0.096561 0.250000 0.493674 O\n0.106332 0.134775 0.716280 O\n0.106332 0.365225 0.716280 O\n0.190895 0.750000 0.904238 O\n0.193176 0.076897 0.449818 O\n0.193176 0.423103 0.449818 O\n0.269496 0.627044 0.499753 O\n0.269496 0.872956 0.499753 O\n0.480098 0.015074 0.707446 O\n0.480098 0.484926 0.707446 O\n0.542976 0.162497 0.869763 O\n0.542976 0.337503 0.869763 O\n0.322349 0.250000 0.086478 O\n0.677651 0.750000 0.913522 O\n0.457024 0.662497 0.130237 O\n0.903439 0.750000 0.506326 O\n0.519902 0.515074 0.292554 O\n0.457024 0.837503 0.130237 O\n0.730504 0.127044 0.500247 O\n0.730504 0.372956 0.500247 O\n0.806824 0.576897 0.550182 O\n0.806824 0.923103 0.550182 O\n0.809105 0.250000 0.095762 O\n0.893668 0.634775 0.283720 O\n0.893668 0.865225 0.283720 O\n0.760084 0.524340 0.053497 O\n",
"nsites": 42,
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"elements": [
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"density": 2.4178375244242196,
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"formula_full": "Fe2 P10 O30",
"formula_reduced": "Fe(PO3)5",
"formula_anonymous": "AB5C15",
"energy": -313.75592524,
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{
"id": "mp-555022",
"created_at": "2022-09-04T14:40:04.554732Z",
"structure_string": "Lu4 Se4 O12 F4\n1.0\n6.898290 0.000000 0.000000\n0.000000 6.545343 0.000000\n0.000000 0.997290 7.032792\nLu Se O F\n4 4 12 4\ndirect\n0.641658 0.862962 0.325588 Lu\n0.858342 0.862962 0.825588 Lu\n0.141658 0.137038 0.174412 Lu\n0.358342 0.137038 0.674412 Lu\n0.620509 0.352218 0.210023 Se\n0.379491 0.647782 0.789977 Se\n0.120509 0.647782 0.289977 Se\n0.879491 0.352218 0.710023 Se\n0.186848 0.479053 0.137723 O\n0.029461 0.171573 0.853584 O\n0.529461 0.828427 0.646416 O\n0.313152 0.479053 0.637723 O\n0.190611 0.826499 0.778535 O\n0.970539 0.828427 0.146416 O\n0.309389 0.826499 0.278535 O\n0.809389 0.173501 0.221465 O\n0.813152 0.520947 0.862277 O\n0.690611 0.173501 0.721465 O\n0.470539 0.171573 0.353584 O\n0.686848 0.520947 0.362277 O\n0.621360 0.836038 0.027323 F\n0.121360 0.163962 0.472677 F\n0.878640 0.836038 0.527323 F\n0.378640 0.163962 0.972677 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 6.712883611273939,
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"volume": 317.5423328434585,
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"formula_full": "Lu4 Se4 O12 F4",
"formula_reduced": "LuSeO3F",
"formula_anonymous": "ABCD3",
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"spacegroup": 14
},
{
"id": "mp-1220622",
"created_at": "2022-09-04T14:40:04.555449Z",
"structure_string": "Nd15 B6 C20\n1.0\n-8.387543 0.049962 -0.063475\n-0.016275 -0.016816 -8.448680\n-0.890624 -9.147769 -0.879308\nNd B C\n15 6 20\ndirect\n0.804655 0.405997 0.926617 Nd\n0.195345 0.594003 0.073383 Nd\n0.934766 0.139056 0.639078 Nd\n0.065234 0.860944 0.360922 Nd\n0.542018 0.342795 0.639092 Nd\n0.457982 0.657205 0.360908 Nd\n0.258794 0.272297 0.368019 Nd\n0.741206 0.727703 0.631981 Nd\n0.403486 0.197933 0.008028 Nd\n0.596514 0.802067 0.991972 Nd\n0.132406 0.531441 0.642911 Nd\n0.867594 0.468559 0.357089 Nd\n0.000000 0.000000 0.000000 Nd\n0.670701 0.066597 0.349724 Nd\n0.329299 0.933403 0.650276 Nd\n0.188232 0.229712 0.792897 B\n0.811768 0.770288 0.207103 B\n0.447931 0.607996 0.791966 B\n0.552069 0.392004 0.208034 B\n0.996432 0.201645 0.213787 B\n0.003568 0.798355 0.786213 B\n0.166732 0.563204 0.353052 C\n0.833268 0.436796 0.646948 C\n0.115323 0.295124 0.927059 C\n0.884677 0.704876 0.072941 C\n0.566111 0.359960 0.365254 C\n0.433889 0.640040 0.634746 C\n0.306241 0.894811 0.101529 C\n0.693759 0.105189 0.898471 C\n0.074082 0.284762 0.077276 C\n0.925918 0.715238 0.922724 C\n0.352707 0.942020 0.229341 C\n0.647293 0.057980 0.770659 C\n0.962585 0.168149 0.371359 C\n0.037415 0.831851 0.628641 C\n0.494362 0.513253 0.924758 C\n0.505638 0.486747 0.075242 C\n0.237997 0.235754 0.635722 C\n0.762003 0.764246 0.364278 C\n0.367208 0.964821 0.369147 C\n0.632792 0.035179 0.630853 C\n",
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{
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"structure_string": "Sc4 Ta1 Fe19 P12\n1.0\n0.000000 3.607449 0.000000\n0.043063 0.000000 10.195461\n11.745572 0.000000 0.049681\nSc Ta Fe P\n4 1 19 12\ndirect\n0.250000 0.577889 0.703744 Sc\n0.250000 0.918684 0.208017 Sc\n0.750000 0.421878 0.295702 Sc\n0.750000 0.085047 0.791188 Sc\n0.250000 0.704041 0.989420 Ta\n0.250000 0.218919 0.178312 Fe\n0.250000 0.277956 0.674468 Fe\n0.750000 0.784440 0.818599 Fe\n0.750000 0.720781 0.330417 Fe\n0.250000 0.876822 0.698577 Fe\n0.250000 0.620417 0.204172 Fe\n0.750000 0.124664 0.299289 Fe\n0.750000 0.374841 0.798359 Fe\n0.250000 0.406042 0.489760 Fe\n0.250000 0.097915 0.989541 Fe\n0.750000 0.591542 0.512205 Fe\n0.750000 0.909822 0.009565 Fe\n0.250000 0.457445 0.932818 Fe\n0.250000 0.037955 0.431686 Fe\n0.750000 0.531147 0.067804 Fe\n0.750000 0.963146 0.567404 Fe\n0.250000 0.791898 0.489880 Fe\n0.750000 0.292768 0.011038 Fe\n0.750000 0.207264 0.511282 Fe\n0.250000 0.421752 0.117352 P\n0.250000 0.079561 0.613290 P\n0.750000 0.570217 0.878852 P\n0.750000 0.921569 0.385778 P\n0.250000 0.261292 0.865798 P\n0.250000 0.240053 0.371246 P\n0.750000 0.735132 0.143004 P\n0.750000 0.759866 0.625855 P\n0.250000 0.598741 0.393732 P\n0.250000 0.919058 0.887150 P\n0.750000 0.398807 0.607932 P\n0.750000 0.100632 0.106763 P\n",
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"spacegroup": 6
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{
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"structure_string": "K12 U4 F28\n1.0\n-4.692525 4.692525 9.232228\n4.692525 -4.692525 9.232228\n4.692525 4.692525 -9.232228\nK U F\n12 4 28\ndirect\n0.750000 0.250000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.667211 0.147799 0.043408 K\n0.373803 0.917211 0.019412 K\n0.897799 0.354391 0.980588 K\n0.104391 0.623803 0.956592 K\n0.082789 0.102201 0.456592 K\n0.376197 0.332789 0.480588 K\n0.852201 0.895609 0.519412 K\n0.645609 0.626197 0.543408 K\n0.481570 0.981570 0.500000 U\n0.731570 0.731570 0.000000 U\n0.268430 0.268430 0.000000 U\n0.018430 0.518430 0.500000 U\n0.202241 0.491852 0.154510 F\n0.797731 0.452241 0.210388 F\n0.241852 0.587342 0.789612 F\n0.337342 0.047731 0.845490 F\n0.547759 0.758148 0.345490 F\n0.952269 0.797759 0.289612 F\n0.508148 0.662658 0.710388 F\n0.412658 0.202269 0.654510 F\n0.744315 0.081241 0.787784 F\n0.706531 0.994315 0.163074 F\n0.831241 0.543457 0.836926 F\n0.293457 0.956531 0.212216 F\n0.005685 0.168759 0.712216 F\n0.043469 0.255685 0.336926 F\n0.918759 0.706543 0.663074 F\n0.456543 0.293469 0.287784 F\n0.605219 0.105219 0.500000 F\n0.855219 0.855219 0.000000 F\n0.144781 0.144781 0.000000 F\n0.894781 0.394781 0.500000 F\n0.508654 0.382849 0.157002 F\n0.101652 0.758654 0.625805 F\n0.132849 0.475846 0.374195 F\n0.225846 0.351652 0.842998 F\n0.241346 0.867151 0.342998 F\n0.648348 0.491346 0.874195 F\n0.617151 0.774154 0.125805 F\n0.524154 0.898348 0.657002 F\n",
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{
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