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{
"id": "mp-849806",
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"structure_string": "Li14 Mn8 P16 O56\n1.0\n9.905797 0.000000 0.000000\n-0.059583 9.911210 0.000000\n-0.022938 -2.486635 11.069353\nLi Mn P O\n14 8 16 56\ndirect\n0.288233 0.114543 0.449881 Li\n0.893868 0.085343 0.028352 Li\n0.091173 0.345203 0.956375 Li\n0.587903 0.150220 0.042582 Li\n0.391052 0.414976 0.969775 Li\n0.078018 0.329424 0.454784 Li\n0.774707 0.381202 0.552369 Li\n0.222286 0.612296 0.448858 Li\n0.921047 0.669959 0.546872 Li\n0.606195 0.585892 0.027672 Li\n0.907850 0.657068 0.041563 Li\n0.110720 0.912594 0.972527 Li\n0.427821 0.838262 0.461583 Li\n0.718594 0.895979 0.553708 Li\n0.081115 0.203311 0.675661 Mn\n0.783324 0.253219 0.821150 Mn\n0.285288 0.240734 0.173621 Mn\n0.573380 0.293815 0.332885 Mn\n0.419357 0.706071 0.682463 Mn\n0.710605 0.758581 0.825737 Mn\n0.216746 0.744302 0.173993 Mn\n0.920181 0.799375 0.325941 Mn\n0.545659 0.024005 0.755882 P\n0.294823 0.117171 0.891090 P\n0.069031 0.058526 0.244114 P\n0.848566 0.124276 0.425307 P\n0.351542 0.378938 0.573037 P\n0.568933 0.441609 0.757039 P\n0.950785 0.525455 0.759875 P\n0.794367 0.380905 0.108101 P\n0.205105 0.618779 0.890176 P\n0.047175 0.474449 0.239549 P\n0.432689 0.557972 0.243251 P\n0.649022 0.622341 0.426142 P\n0.150612 0.877204 0.574270 P\n0.932516 0.940125 0.756675 P\n0.705687 0.880632 0.108583 P\n0.452767 0.972725 0.241200 P\n0.584135 0.022114 0.628123 O\n0.162014 0.023497 0.553339 O\n0.913546 0.085322 0.730870 O\n0.638211 0.110455 0.855008 O\n0.398557 0.092876 0.776381 O\n0.173461 0.186995 0.844505 O\n0.366419 0.223321 0.996579 O\n0.724303 0.019326 0.076174 O\n0.922652 0.112437 0.295290 O\n0.065793 0.063609 0.111853 O\n0.467761 0.122959 0.216419 O\n0.713681 0.191919 0.411812 O\n0.174590 0.163308 0.313147 O\n0.936014 0.223606 0.518717 O\n0.428190 0.282341 0.473482 O\n0.681144 0.344820 0.695464 O\n0.210300 0.317015 0.583067 O\n0.962858 0.377700 0.787075 O\n0.424432 0.382431 0.701116 O\n0.560695 0.439001 0.889520 O\n0.221992 0.480852 0.924949 O\n0.864163 0.277083 0.002009 O\n0.669719 0.316861 0.153709 O\n0.898544 0.405369 0.223240 O\n0.414534 0.412714 0.270814 O\n0.137543 0.384845 0.143829 O\n0.913245 0.521902 0.629317 O\n0.657175 0.473712 0.444240 O\n0.342327 0.531046 0.561037 O\n0.085506 0.476754 0.369689 O\n0.859600 0.615964 0.854881 O\n0.585119 0.587542 0.729073 O\n0.098422 0.595189 0.776636 O\n0.327888 0.677578 0.840405 O\n0.134769 0.721968 0.996876 O\n0.776745 0.519946 0.075930 O\n0.435169 0.561583 0.111181 O\n0.580118 0.614152 0.295029 O\n0.037484 0.623501 0.214095 O\n0.789994 0.684916 0.418394 O\n0.326854 0.661979 0.310820 O\n0.563742 0.722956 0.518056 O\n0.064657 0.774782 0.482374 O\n0.827383 0.834881 0.687351 O\n0.290593 0.812187 0.583201 O\n0.535972 0.872992 0.780791 O\n0.935683 0.935698 0.888922 O\n0.080107 0.886649 0.704586 O\n0.269684 0.981922 0.923492 O\n0.645172 0.771583 0.002731 O\n0.830893 0.820776 0.157759 O\n0.599288 0.901709 0.221102 O\n0.355175 0.888939 0.148367 O\n0.087731 0.912434 0.269082 O\n0.837789 0.976651 0.444861 O\n0.415624 0.975296 0.370656 O\n",
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"elements": [
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"density_atomic": 0.08649470354651129,
"volume": 1086.7717460809938,
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"formula_full": "Li14 Mn8 P16 O56",
"formula_reduced": "Li7Mn4(P2O7)4",
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"energy": -711.13448613,
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"spacegroup": 1
},
{
"id": "mp-1105632",
"created_at": "2022-09-04T14:39:17.083894Z",
"structure_string": "Ca2 Zn2 Si2 O10\n1.0\n8.093951 2.530645 0.000000\n-8.093951 2.530645 0.000000\n0.000000 1.275206 5.287358\nCa Zn Si O\n2 2 2 10\ndirect\n0.236998 0.092445 0.118192 Ca\n0.092445 0.236998 0.618192 Ca\n0.762949 0.259634 0.995243 Zn\n0.259634 0.762949 0.495243 Zn\n0.645448 0.369821 0.510889 Si\n0.369821 0.645448 0.010889 Si\n0.810274 0.866661 0.344953 O\n0.866661 0.810274 0.844953 O\n0.693785 0.982371 0.923077 O\n0.982371 0.693785 0.423077 O\n0.586111 0.172472 0.339527 O\n0.172472 0.586111 0.839527 O\n0.548638 0.227217 0.808808 O\n0.227217 0.548638 0.308808 O\n0.440781 0.346396 0.443312 O\n0.346396 0.440781 0.943312 O\n",
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"volume": 216.60102619695468,
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"formula_full": "Ca2 Zn2 Si2 O10",
"formula_reduced": "CaZnSiO5",
"formula_anonymous": "ABCD5",
"energy": -104.59465099,
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},
{
"id": "mp-1154534",
"created_at": "2022-09-04T14:39:19.057269Z",
"structure_string": "Zn12 Si12 Sb8 O48\n1.0\n-6.194345 6.194345 6.194345\n6.194345 -6.194345 6.194345\n6.194345 6.194345 -6.194345\nZn Si Sb O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.250000 0.875000 0.625000 Zn\n0.125000 0.250000 0.375000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.875000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.597348 0.892481 0.369439 O\n0.369439 0.597348 0.892481 O\n0.272092 0.295133 0.902652 O\n0.476958 0.607519 0.204867 O\n0.295133 0.892481 0.023042 O\n0.130561 0.023042 0.227908 O\n0.369439 0.272092 0.476958 O\n0.892481 0.369439 0.597348 O\n0.204867 0.227908 0.597348 O\n0.476958 0.369439 0.272092 O\n0.892481 0.023042 0.295133 O\n0.607519 0.902652 0.130561 O\n0.902652 0.130561 0.607519 O\n0.272092 0.476958 0.369439 O\n0.597348 0.204867 0.227908 O\n0.227908 0.597348 0.204867 O\n0.023042 0.295133 0.892481 O\n0.902652 0.272092 0.295133 O\n0.023042 0.227908 0.130561 O\n0.795133 0.772092 0.402652 O\n0.204867 0.476958 0.607519 O\n0.607519 0.204867 0.476958 O\n0.227908 0.130561 0.023042 O\n0.130561 0.607519 0.902652 O\n0.402652 0.107519 0.630561 O\n0.630561 0.402652 0.107519 O\n0.727908 0.704867 0.097348 O\n0.523042 0.392481 0.795133 O\n0.704867 0.107519 0.976958 O\n0.869439 0.976958 0.772092 O\n0.630561 0.727908 0.523042 O\n0.107519 0.630561 0.402652 O\n0.869439 0.392481 0.097348 O\n0.772092 0.869439 0.976958 O\n0.392481 0.795133 0.523042 O\n0.704867 0.097348 0.727908 O\n0.795133 0.523042 0.392481 O\n0.976958 0.772092 0.869439 O\n0.097348 0.727908 0.704867 O\n0.976958 0.704867 0.107519 O\n0.772092 0.402652 0.795133 O\n0.402652 0.795133 0.772092 O\n0.727908 0.523042 0.630561 O\n0.097348 0.869439 0.392481 O\n0.392481 0.097348 0.869439 O\n0.107519 0.976958 0.704867 O\n0.523042 0.630561 0.727908 O\n0.295133 0.902652 0.272092 O\n",
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],
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"formula_full": "Zn12 Si12 Sb8 O48",
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{
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"structure_string": "Ba4 Sb4 Se8 F4\n1.0\n-6.314800 0.000000 0.000000\n-0.011811 -6.450520 0.000000\n0.970935 1.137412 14.195401\nBa Sb Se F\n4 4 8 4\ndirect\n0.269992 0.522633 0.607170 Ba\n0.229800 0.984357 0.393345 Ba\n0.730008 0.477367 0.392830 Ba\n0.770200 0.015643 0.606655 Ba\n0.736333 0.971121 0.127238 Sb\n0.232164 0.378969 0.127723 Sb\n0.263667 0.028879 0.872762 Sb\n0.767836 0.621031 0.872277 Sb\n0.345866 0.629784 0.884785 Se\n0.285436 0.039852 0.695782 Se\n0.216363 0.469576 0.303497 Se\n0.654134 0.370216 0.115215 Se\n0.783637 0.530424 0.696503 Se\n0.837994 0.025263 0.872614 Se\n0.162006 0.974737 0.127386 Se\n0.714564 0.960148 0.304218 Se\n0.999734 0.253089 0.501668 F\n0.500042 0.249086 0.501567 F\n0.499958 0.750914 0.498433 F\n0.000266 0.746911 0.498332 F\n",
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{
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"structure_string": "Mg6 Cd1 Sn1 O8\n1.0\n9.036811 0.000000 0.000000\n0.000000 4.517613 0.000000\n0.000000 0.000000 4.517613\nMg Cd Sn O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257044 -0.000000 0.500000 Mg\n0.742956 0.000000 0.500000 Mg\n0.257044 0.500000 -0.000000 Mg\n0.742956 0.500000 0.000000 Mg\n0.500000 -0.000000 -0.000000 Cd\n0.000000 0.000000 -0.000000 Sn\n0.252455 -0.000000 -0.000000 O\n0.747545 0.000000 0.000000 O\n0.249370 0.500000 0.500000 O\n0.750630 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"formula_full": "Mg6 Cd1 Sn1 O8",
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{
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{
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{
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{
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{
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}