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{
"id": "mp-1033319",
"created_at": "2022-09-04T14:44:58.913058Z",
"structure_string": "Mg6 B1 W1 O8\n1.0\n8.943905 0.000000 0.000000\n-0.000000 4.312147 0.000000\n-0.000000 0.000000 4.312147\nMg B W O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.269702 0.000000 0.500000 Mg\n0.730298 0.000000 0.500000 Mg\n0.269702 0.500000 0.000000 Mg\n0.730298 0.500000 -0.000000 Mg\n0.500000 0.000000 0.000000 B\n-0.000000 0.000000 0.000000 W\n0.239470 -0.000000 -0.000000 O\n0.760530 0.000000 0.000000 O\n0.249109 0.500000 0.500000 O\n0.750891 0.500000 0.500000 O\n-0.000000 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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{
"id": "mp-765992",
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"structure_string": "Li12 Mn4 O8 F8\n1.0\n4.084566 4.362380 0.000000\n-4.084566 4.362380 0.000000\n0.000000 4.328637 8.336585\nLi Mn O F\n12 4 8 8\ndirect\n0.547672 0.297048 0.132675 Li\n0.297048 0.547672 0.632675 Li\n0.197878 0.947292 0.368871 Li\n0.543965 0.826830 0.124931 Li\n0.196451 0.439892 0.381266 Li\n0.070770 0.821790 0.123751 Li\n0.947292 0.197878 0.868871 Li\n0.826830 0.543965 0.624931 Li\n0.439892 0.196451 0.881266 Li\n0.821790 0.070770 0.623751 Li\n0.681175 0.441188 0.356548 Li\n0.441188 0.681175 0.856548 Li\n0.064399 0.300210 0.116000 Mn\n0.300210 0.064399 0.616000 Mn\n0.674496 0.939914 0.376654 Mn\n0.939914 0.674496 0.876654 Mn\n0.805518 0.052029 0.148683 O\n0.052029 0.805518 0.648683 O\n0.296681 0.077663 0.124848 O\n0.838313 0.554064 0.108505 O\n0.077663 0.296681 0.624848 O\n0.554064 0.838313 0.608505 O\n0.448454 0.181488 0.378300 O\n0.181488 0.448454 0.878300 O\n0.431586 0.679351 0.371465 F\n0.679351 0.431586 0.871465 F\n0.920344 0.689422 0.383438 F\n0.312601 0.568969 0.130690 F\n0.689422 0.920344 0.883438 F\n0.568969 0.312601 0.630690 F\n0.949367 0.203181 0.373374 F\n0.203181 0.949367 0.873374 F\n",
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"volume": 297.08969630143935,
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"formula_full": "Li12 Mn4 O8 F8",
"formula_reduced": "Li3Mn(OF)2",
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},
{
"id": "mp-1190996",
"created_at": "2022-09-04T14:45:04.580956Z",
"structure_string": "Cs2 Gd4 Cu6 Se10\n1.0\n2.082676 -7.373136 0.000000\n2.082676 7.373136 0.000000\n0.000000 0.000000 17.568869\nCs Gd Cu Se\n2 4 6 10\ndirect\n0.561090 0.438910 0.250000 Cs\n0.438910 0.561090 0.750000 Cs\n0.692194 0.307806 0.908655 Gd\n0.307806 0.692194 0.091345 Gd\n0.692194 0.307806 0.591345 Gd\n0.307806 0.692194 0.408655 Gd\n0.841573 0.158427 0.250000 Cu\n0.158427 0.841573 0.750000 Cu\n0.916437 0.083563 0.968427 Cu\n0.083563 0.916437 0.031573 Cu\n0.916437 0.083563 0.531573 Cu\n0.083563 0.916437 0.468427 Cu\n0.939814 0.060186 0.388839 Se\n0.060186 0.939814 0.611161 Se\n0.939814 0.060186 0.111161 Se\n0.060186 0.939814 0.888839 Se\n0.263526 0.736474 0.250000 Se\n0.736474 0.263526 0.750000 Se\n0.667200 0.332800 0.430156 Se\n0.332800 0.667200 0.569844 Se\n0.667200 0.332800 0.069844 Se\n0.332800 0.667200 0.930156 Se\n",
"nsites": 22,
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"updated_at": "2021-11-28T01:36:52.284000Z",
"spacegroup": 63
},
{
"id": "mp-1103890",
"created_at": "2022-09-04T14:45:03.230448Z",
"structure_string": "Zn2 S2 O10\n1.0\n-3.491376 -3.948335 0.000000\n-3.491376 3.948335 0.000000\n3.432660 0.000000 -6.614306\nZn S O\n2 2 10\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.659516 0.340484 0.750000 S\n0.340484 0.659516 0.250000 S\n0.104731 0.895269 0.750000 O\n0.895269 0.104731 0.250000 O\n0.667790 0.133427 0.849263 O\n0.866573 0.332210 0.650737 O\n0.332210 0.866573 0.150737 O\n0.133427 0.667790 0.349263 O\n0.379177 0.277617 0.599685 O\n0.722383 0.620823 0.900315 O\n0.620823 0.722383 0.400315 O\n0.277617 0.379177 0.099685 O\n",
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"volume": 182.35803109062294,
"volume_molar": 7.844183799601341,
"formula_full": "Zn2 S2 O10",
"formula_reduced": "ZnSO5",
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"energy": -79.01336395,
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"updated_at": "2021-11-28T01:36:49.762000Z",
"spacegroup": 15
},
{
"id": "mp-562027",
"created_at": "2022-09-04T14:45:00.704107Z",
"structure_string": "Ba6 Co6 Si6 O24\n1.0\n4.614511 -7.992568 0.000000\n4.614511 7.992568 0.000000\n0.000000 0.000000 8.788921\nBa Co Si O\n6 6 6 24\ndirect\n0.000000 0.000000 0.249505 Ba\n0.000000 0.000000 0.749505 Ba\n0.666667 0.333333 0.279577 Ba\n0.333333 0.666667 0.779577 Ba\n0.333333 0.666667 0.281753 Ba\n0.666667 0.333333 0.781753 Ba\n0.317191 0.988731 0.967216 Co\n0.011269 0.328459 0.967216 Co\n0.671541 0.682809 0.967216 Co\n0.682809 0.011269 0.467216 Co\n0.988731 0.671541 0.467216 Co\n0.328459 0.317191 0.467216 Co\n0.340406 0.328990 0.069761 Si\n0.671010 0.011417 0.069761 Si\n0.988583 0.659594 0.069761 Si\n0.659594 0.671010 0.569761 Si\n0.328990 0.988583 0.569761 Si\n0.011417 0.340406 0.569761 Si\n0.235835 0.149562 0.977752 O\n0.850438 0.086274 0.977752 O\n0.913726 0.764165 0.977752 O\n0.764165 0.850438 0.477752 O\n0.149562 0.913726 0.477752 O\n0.086274 0.235835 0.477752 O\n0.535936 0.440714 0.010945 O\n0.559286 0.095222 0.010945 O\n0.904778 0.464064 0.010945 O\n0.464064 0.559286 0.510945 O\n0.440714 0.904778 0.510945 O\n0.095222 0.535936 0.510945 O\n0.239643 0.434027 0.054450 O\n0.565973 0.805616 0.054450 O\n0.194384 0.760357 0.054450 O\n0.760357 0.565973 0.554450 O\n0.434027 0.194384 0.554450 O\n0.805616 0.239643 0.554450 O\n0.277898 0.931014 0.749094 O\n0.068986 0.346884 0.749094 O\n0.653116 0.722102 0.749094 O\n0.722102 0.068986 0.249094 O\n0.931014 0.653116 0.249094 O\n0.346884 0.277898 0.249094 O\n",
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"volume": 648.3023292264847,
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"formula_full": "Ba6 Co6 Si6 O24",
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"spacegroup": 173
},
{
"id": "mp-1184912",
"created_at": "2022-09-04T14:44:58.829497Z",
"structure_string": "K6 Ho2\n1.0\n4.297408 -7.443329 0.000000\n4.297408 7.443329 0.000000\n0.000000 0.000000 7.041163\nK Ho\n6 2\ndirect\n0.172369 0.344739 0.250000 K\n0.655261 0.827631 0.250000 K\n0.172369 0.827631 0.250000 K\n0.827631 0.655261 0.750000 K\n0.344739 0.172369 0.750000 K\n0.827631 0.172369 0.750000 K\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n",
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"volume": 450.4516658167678,
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"formula_full": "K6 Ho2",
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"energy": -11.16921554,
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{
"id": "mp-779341",
"created_at": "2022-09-04T14:44:58.832959Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.095597 0.000000 0.000000\n4.545819 7.888253 0.000000\n4.254880 2.713355 10.514201\nLi Mn B O\n9 12 12 36\ndirect\n0.223605 0.058013 0.666362 Li\n0.369058 0.252396 0.166698 Li\n0.048527 0.884849 0.176548 Li\n0.416746 0.593305 0.417956 Li\n0.529528 0.389594 0.675679 Li\n0.719910 0.576631 0.170361 Li\n0.934679 0.083144 0.906493 Li\n0.761536 0.910408 0.412209 Li\n0.889867 0.700016 0.657441 Li\n0.053743 0.218478 0.131568 Mn\n0.114823 0.548050 0.380292 Mn\n0.293972 0.084073 0.883649 Mn\n0.401246 0.588727 0.121962 Mn\n0.210508 0.765241 0.626262 Mn\n0.577396 0.058442 0.633476 Mn\n0.411591 0.957423 0.379098 Mn\n0.772997 0.274383 0.386657 Mn\n0.589267 0.430278 0.882466 Mn\n0.722499 0.922626 0.128455 Mn\n0.889710 0.387585 0.627901 Mn\n0.924921 0.739597 0.892508 Mn\n0.057875 0.555563 0.141710 B\n0.094341 0.922028 0.373253 B\n0.242834 0.402633 0.617527 B\n0.441576 0.276858 0.373319 B\n0.400447 0.908466 0.135705 B\n0.735520 0.245957 0.127392 B\n0.254490 0.771197 0.866008 B\n0.618931 0.085464 0.868932 B\n0.567613 0.733113 0.621401 B\n0.904390 0.065354 0.622078 B\n0.749680 0.625190 0.374332 B\n0.940216 0.403434 0.873578 B\n0.032805 0.104231 0.320031 O\n0.011986 0.125074 0.626474 O\n0.138996 0.386145 0.138907 O\n0.126850 0.625553 0.191214 O\n0.449143 0.006475 0.169124 O\n0.089019 0.483820 0.569597 O\n0.022592 0.827837 0.363876 O\n0.346580 0.213843 0.354715 O\n0.065206 0.287055 0.949020 O\n0.305303 0.222671 0.670555 O\n0.371282 0.463306 0.347389 O\n0.239761 0.988035 0.099550 O\n0.574184 0.334181 0.094745 O\n0.323495 0.501640 0.607483 O\n0.236748 0.841302 0.432537 O\n0.595110 0.172229 0.416063 O\n0.188783 0.709701 0.808967 O\n0.500461 0.737027 0.136663 O\n0.842273 0.075084 0.119518 O\n0.791548 0.336293 0.165539 O\n0.186685 0.947460 0.854589 O\n0.531367 0.262358 0.851067 O\n0.402318 0.839647 0.589822 O\n0.665436 0.542322 0.363563 O\n0.743083 0.182457 0.589838 O\n0.380053 0.650056 0.933863 O\n0.618968 0.554203 0.667730 O\n0.687952 0.806307 0.338143 O\n0.905134 0.670036 0.097108 O\n0.900419 0.522450 0.422743 O\n0.672694 0.812873 0.601509 O\n0.867253 0.330717 0.835316 O\n0.561997 0.993758 0.835117 O\n0.897496 0.577066 0.833167 O\n0.768488 0.991447 0.920248 O\n0.953463 0.884922 0.645914 O\n",
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"volume": 754.3767869883737,
"volume_molar": 6.58400463379786,
"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
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"energy": -556.05672388,
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{
"id": "mp-1041961",
"created_at": "2022-09-04T14:45:04.604661Z",
"structure_string": "Cr2 O4\n1.0\n1.431860 -2.613519 0.000000\n1.431860 2.613519 0.000000\n0.000000 0.000000 10.788489\nCr O\n2 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.664097 0.335903 0.089199 O\n0.664097 0.335903 0.410801 O\n0.335903 0.664097 0.910801 O\n0.335903 0.664097 0.589199 O\n",
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{
"id": "mp-680039",
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"structure_string": "Ce4 Lu11 S22\n1.0\n1.940242 19.308300 0.000000\n-1.940242 19.308300 0.000000\n0.000000 0.259546 11.211447\nCe Lu S\n4 11 22\ndirect\n0.895699 0.895699 0.512448 Ce\n0.104301 0.104301 0.487552 Ce\n0.367033 0.367033 0.150826 Ce\n0.632967 0.632967 0.849174 Ce\n0.538027 0.538027 0.770253 Lu\n0.069592 0.069592 0.138442 Lu\n0.342520 0.342520 0.800495 Lu\n0.736801 0.736801 0.852123 Lu\n0.263199 0.263199 0.147877 Lu\n0.202399 0.202399 0.558935 Lu\n0.657480 0.657480 0.199505 Lu\n0.797601 0.797601 0.441065 Lu\n0.000000 0.000000 0.500000 Lu\n0.930408 0.930408 0.861558 Lu\n0.461973 0.461973 0.229747 Lu\n0.745061 0.745061 0.619513 S\n0.555185 0.555185 0.993241 S\n0.453439 0.453439 0.468325 S\n0.169168 0.169168 0.347828 S\n0.008035 0.008035 0.259104 S\n0.649977 0.649977 0.591457 S\n0.719539 0.719539 0.089272 S\n0.830832 0.830832 0.652172 S\n0.865138 0.865138 0.951447 S\n0.444815 0.444815 0.006759 S\n0.254939 0.254939 0.380487 S\n0.134862 0.134862 0.048553 S\n0.350023 0.350023 0.408543 S\n0.189762 0.189762 0.809129 S\n0.810238 0.810238 0.190871 S\n0.280461 0.280461 0.910728 S\n0.407248 0.407248 0.713399 S\n0.991965 0.991965 0.740896 S\n0.912741 0.912741 0.251782 S\n0.087259 0.087259 0.748218 S\n0.592752 0.592752 0.286601 S\n0.546561 0.546561 0.531675 S\n",
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{
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"formula_full": "Rb6 Ga4 Se8 O28",
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{
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"structure_string": "Li20 Mn4 O12 F4\n1.0\n3.703487 0.004910 -2.969221\n-1.839172 -4.800218 -4.429375\n-7.370589 9.607980 -5.907665\nLi Mn O F\n20 4 12 4\ndirect\n0.730708 0.486388 0.240942 Li\n0.252544 0.477245 0.740561 Li\n0.144356 0.763593 0.384061 Li\n0.622441 0.772728 0.884439 Li\n0.503046 0.972970 0.265887 Li\n0.020364 0.967466 0.772085 Li\n0.143928 0.714935 0.138139 Li\n0.650232 0.709142 0.641650 Li\n0.372015 0.276983 0.359105 Li\n0.854622 0.282537 0.852923 Li\n0.731031 0.535089 0.486857 Li\n0.224772 0.540859 0.983352 Li\n0.592458 0.785431 0.100022 Li\n0.104135 0.776959 0.606728 Li\n0.891237 0.208683 0.390457 Li\n0.378680 0.204733 0.890329 Li\n0.770887 0.473027 0.018281 Li\n0.282501 0.464598 0.524962 Li\n0.983816 0.041296 0.234551 Li\n0.496317 0.045247 0.734683 Li\n0.892147 0.247095 0.626321 Mn\n0.982778 0.002940 0.998690 Mn\n0.416129 0.239780 0.117794 Mn\n0.458903 0.010169 0.507209 Mn\n0.240620 0.977065 0.130008 O\n0.780661 0.982246 0.640522 O\n0.634270 0.272987 0.494995 O\n0.094405 0.267740 0.984468 O\n0.639267 0.225874 0.263534 O\n0.135624 0.222875 0.756748 O\n0.488874 0.528525 0.109353 O\n0.988476 0.511488 0.614810 O\n0.886479 0.738522 0.010180 O\n0.386051 0.721494 0.515664 O\n0.235845 0.024060 0.361464 O\n0.739301 0.027148 0.868259 O\n0.857605 0.768847 0.239153 F\n0.373131 0.769755 0.741373 F\n0.017457 0.481143 0.385808 F\n0.501885 0.480339 0.883632 F\n",
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{
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}