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{
"id": "mp-1029739",
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"structure_string": "Li12 Fe2 N8\n1.0\n6.477045 0.000000 0.000000\n0.000000 6.477045 0.000000\n0.000000 0.000000 4.900533\nLi Fe N\n12 2 8\ndirect\n0.000000 0.500000 0.611738 Li\n0.500000 0.000000 0.888262 Li\n0.500000 0.000000 0.388262 Li\n0.000000 0.500000 0.111738 Li\n0.215181 0.215181 0.500000 Li\n0.784819 0.784819 0.500000 Li\n0.715181 0.715181 0.000000 Li\n0.284819 0.284819 0.000000 Li\n0.784819 0.215181 0.500000 Li\n0.215181 0.784819 0.500000 Li\n0.284819 0.715181 0.000000 Li\n0.715181 0.284819 0.000000 Li\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.265508 0.500000 0.314606 N\n0.734492 0.500000 0.314606 N\n0.765508 0.000000 0.185394 N\n0.234492 0.000000 0.185394 N\n0.500000 0.265508 0.685394 N\n0.500000 0.734492 0.685394 N\n0.000000 0.765508 0.814606 N\n0.000000 0.234492 0.814606 N\n",
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{
"id": "mp-1223158",
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"structure_string": "Na1 Eu1 Ti8 P12 O48\n1.0\n-4.266330 -7.383542 0.002379\n8.532226 -4.924561 7.335854\n-4.268248 2.459895 7.337231\nNa Eu Ti P O\n1 1 8 12 48\ndirect\n0.999678 0.999782 0.000106 Na\n0.500174 0.500038 0.499979 Eu\n0.000602 0.361413 0.724310 Ti\n0.499618 0.862843 0.225172 Ti\n0.999511 0.638489 0.275759 Ti\n0.500346 0.137198 0.774925 Ti\n0.499214 0.349147 0.199673 Ti\n0.000786 0.855791 0.709733 Ti\n0.500721 0.650884 0.800319 Ti\n0.999281 0.144206 0.289974 Ti\n0.214057 0.243475 0.996763 P\n0.716890 0.744368 0.498638 P\n0.638608 0.391087 0.848916 P\n0.136087 0.891351 0.352156 P\n0.146626 0.607155 0.635557 P\n0.648097 0.105927 0.133857 P\n0.785867 0.756591 0.003352 P\n0.283002 0.255687 0.501386 P\n0.361628 0.608949 0.151149 P\n0.863841 0.108658 0.647545 P\n0.853394 0.392741 0.364425 P\n0.351836 0.894090 0.866252 P\n0.953974 0.484699 0.289271 O\n0.454946 0.984290 0.790022 O\n0.862899 0.666996 0.106989 O\n0.362407 0.167634 0.605282 O\n0.182296 0.621144 0.151222 O\n0.683303 0.122359 0.652174 O\n0.046089 0.515281 0.710810 O\n0.545172 0.015709 0.210105 O\n0.137137 0.333002 0.893124 O\n0.637591 0.832426 0.394863 O\n0.817869 0.378898 0.848830 O\n0.316486 0.877682 0.347875 O\n0.913133 0.822757 0.917205 O\n0.415041 0.324134 0.418199 O\n0.406069 0.501575 0.241790 O\n0.908098 0.002199 0.736906 O\n0.677440 0.417370 0.325330 O\n0.179082 0.914942 0.825702 O\n0.086910 0.177292 0.082852 O\n0.584885 0.675919 0.581886 O\n0.594056 0.498416 0.758255 O\n0.091717 0.997746 0.262847 O\n0.322609 0.582657 0.674599 O\n0.820891 0.085131 0.174086 O\n0.314207 0.303959 0.114014 O\n0.815611 0.800284 0.617471 O\n0.586836 0.401079 0.015563 O\n0.086995 0.900026 0.519520 O\n0.100773 0.715610 0.702545 O\n0.596803 0.214972 0.202288 O\n0.685713 0.696069 0.886063 O\n0.184337 0.199671 0.382683 O\n0.413290 0.598929 0.984485 O\n0.912757 0.099974 0.480204 O\n0.899309 0.284389 0.297240 O\n0.403151 0.785039 0.797832 O\n0.630045 0.115043 0.961399 O\n0.135631 0.610998 0.461906 O\n0.318274 0.167026 0.909161 O\n0.813228 0.662474 0.410968 O\n0.551901 0.299045 0.773614 O\n0.051500 0.795205 0.282688 O\n0.369860 0.884977 0.038557 O\n0.864339 0.388835 0.538064 O\n0.681863 0.833120 0.090866 O\n0.186742 0.337559 0.589075 O\n0.448324 0.700912 0.226419 O\n0.948550 0.204677 0.717209 O\n",
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],
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"formula_full": "Na1 Eu1 Ti8 P12 O48",
"formula_reduced": "NaEuTi8(PO4)12",
"formula_anonymous": "ABC8D12E48",
"energy": -590.32706555,
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"updated_at": "2021-11-28T01:34:24.835000Z",
"spacegroup": 2
},
{
"id": "mp-1111411",
"created_at": "2022-09-04T14:39:08.178512Z",
"structure_string": "Na2 Hg1 Sb1 F6\n1.0\n0.000000 4.735820 4.735820\n4.735820 0.000000 4.735820\n4.735820 4.735820 0.000000\nNa Hg Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.776759 0.223241 0.223241 F\n0.223241 0.223241 0.776759 F\n0.223241 0.776759 0.776759 F\n0.223241 0.776759 0.223241 F\n0.776759 0.223241 0.776759 F\n0.776759 0.776759 0.223241 F\n",
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"Sb",
"F"
],
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"density": 3.7702380560390605,
"density_atomic": 0.04707436197637122,
"volume": 212.4298573609868,
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"formula_full": "Na2 Hg1 Sb1 F6",
"formula_reduced": "Na2HgSbF6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:41.007000Z",
"spacegroup": 225
},
{
"id": "mp-1355185",
"created_at": "2022-09-04T14:39:08.181269Z",
"structure_string": "Ca1 Ti2 Fe2 P6 O24\n1.0\n7.702279 -4.337111 0.000000\n7.702279 4.337111 0.000000\n5.260076 0.000000 7.104029\nCa Ti Fe P O\n1 2 2 6 24\ndirect\n0.001119 0.001119 0.001119 Ca\n0.851566 0.851566 0.851566 Ti\n0.362602 0.362602 0.362602 Ti\n0.641982 0.641982 0.641982 Fe\n0.147579 0.147579 0.147579 Fe\n0.250435 0.964296 0.538786 P\n0.964296 0.538786 0.250435 P\n0.538786 0.250435 0.964296 P\n0.458807 0.752324 0.033740 P\n0.033740 0.458807 0.752324 P\n0.752324 0.033740 0.458807 P\n0.716936 0.868228 0.487223 O\n0.487223 0.716936 0.868228 O\n0.079952 0.940516 0.727342 O\n0.868228 0.487223 0.716936 O\n0.210487 0.992315 0.375349 O\n0.418441 0.780652 0.560992 O\n0.940516 0.727342 0.079952 O\n0.780652 0.560992 0.418441 O\n0.626918 0.796685 0.996604 O\n0.560992 0.418441 0.780652 O\n0.273882 0.920403 0.061354 O\n0.996604 0.626918 0.796685 O\n0.992315 0.375349 0.210487 O\n0.727342 0.079952 0.940516 O\n0.442653 0.578255 0.214681 O\n0.375349 0.210487 0.992315 O\n0.214681 0.442653 0.578255 O\n0.061354 0.273882 0.920403 O\n0.578255 0.214681 0.442653 O\n0.796685 0.996604 0.626918 O\n0.133426 0.502570 0.289157 O\n0.920403 0.061354 0.273882 O\n0.502570 0.289157 0.133426 O\n0.289157 0.133426 0.502570 O\n",
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"volume": 474.6292560976281,
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"formula_full": "Ca1 Ti2 Fe2 P6 O24",
"formula_reduced": "CaTi2Fe2(PO4)6",
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"spacegroup": 146
},
{
"id": "mp-16726",
"created_at": "2022-09-04T14:39:08.184947Z",
"structure_string": "Li4 B4\n1.0\n3.079669 0.000000 0.000000\n0.000000 5.715397 0.000000\n0.000000 0.000000 6.150395\nLi B\n4 4\ndirect\n0.250000 0.242213 0.256651 Li\n0.750000 0.757787 0.743349 Li\n0.750000 0.742213 0.243349 Li\n0.250000 0.257787 0.756651 Li\n0.250000 0.526914 0.499295 B\n0.750000 0.473086 0.500705 B\n0.750000 0.026914 0.000705 B\n0.250000 0.973086 0.999295 B\n",
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{
"id": "mp-1186920",
"created_at": "2022-09-04T14:39:08.186783Z",
"structure_string": "Sb1 Au1 O3\n1.0\n4.002397 0.000000 0.000000\n0.000000 4.002397 0.000000\n0.000000 0.000000 4.002397\nSb Au O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density": 9.497927454465973,
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"formula_full": "Sb1 Au1 O3",
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"spacegroup": 221
},
{
"id": "mp-759429",
"created_at": "2022-09-04T14:39:08.186923Z",
"structure_string": "Li12 Mn8 F28\n1.0\n10.874483 0.000000 0.000000\n0.000000 7.598561 0.000000\n0.000000 5.065269 7.595600\nLi Mn F\n12 8 28\ndirect\n0.584507 0.748710 0.709625 Li\n0.206764 0.354076 0.028254 Li\n0.903770 0.110152 0.195215 Li\n0.084507 0.251290 0.790375 Li\n0.293236 0.354076 0.528254 Li\n0.403770 0.889848 0.304785 Li\n0.596230 0.110152 0.695215 Li\n0.706764 0.645924 0.471746 Li\n0.915493 0.748710 0.209625 Li\n0.096230 0.889848 0.804785 Li\n0.793236 0.645924 0.971746 Li\n0.415493 0.251290 0.290375 Li\n0.278724 0.707755 0.644897 Mn\n0.916404 0.768126 0.615531 Mn\n0.416404 0.231874 0.884469 Mn\n0.778724 0.292245 0.855103 Mn\n0.221276 0.707755 0.144897 Mn\n0.583596 0.768126 0.115531 Mn\n0.083596 0.231874 0.384469 Mn\n0.721276 0.292245 0.355103 Mn\n0.454617 0.561311 0.754688 F\n0.363985 0.198004 0.117102 F\n0.729961 0.617111 0.698698 F\n0.780843 0.338696 0.085033 F\n0.893752 0.128704 0.428459 F\n0.071350 0.208264 0.171427 F\n0.374069 0.971273 0.469827 F\n0.229961 0.382889 0.801302 F\n0.954617 0.438689 0.745312 F\n0.136015 0.198004 0.617102 F\n0.874069 0.028727 0.030173 F\n0.719157 0.338696 0.585033 F\n0.571350 0.791736 0.328573 F\n0.606248 0.128704 0.928459 F\n0.393752 0.871296 0.071541 F\n0.428650 0.208264 0.671427 F\n0.280843 0.661304 0.414967 F\n0.125931 0.971273 0.969827 F\n0.863984 0.801996 0.382898 F\n0.045383 0.561311 0.254688 F\n0.770039 0.617111 0.198698 F\n0.625931 0.028727 0.530173 F\n0.928650 0.791736 0.828573 F\n0.106248 0.871296 0.571541 F\n0.219157 0.661304 0.914967 F\n0.270039 0.382889 0.301302 F\n0.636015 0.801996 0.882898 F\n0.545383 0.438689 0.245312 F\n",
"nsites": 48,
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"density": 2.790597828702374,
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"volume": 627.6276365254753,
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"formula_full": "Li12 Mn8 F28",
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{
"id": "mp-1194494",
"created_at": "2022-09-04T14:39:08.194386Z",
"structure_string": "Mo2 H16 N4 O8\n1.0\n3.334510 6.381681 0.000000\n-3.334510 6.381681 0.000000\n0.000000 3.585156 6.980797\nMo H N O\n2 16 4 8\ndirect\n0.830417 0.830417 0.721507 Mo\n0.169583 0.169583 0.278493 Mo\n0.567234 0.567234 0.797766 H\n0.432766 0.432766 0.202234 H\n0.423748 0.423748 0.849763 H\n0.576252 0.576252 0.150237 H\n0.598905 0.348004 0.349734 H\n0.651996 0.401095 0.650266 H\n0.401095 0.651996 0.650266 H\n0.348004 0.598905 0.349734 H\n0.861894 0.861894 0.094217 H\n0.138106 0.138106 0.905783 H\n0.334647 0.086176 0.692309 H\n0.913824 0.665353 0.307691 H\n0.665353 0.913824 0.307691 H\n0.086176 0.334647 0.692309 H\n0.079688 0.079688 0.752003 H\n0.920312 0.920312 0.247997 H\n0.509529 0.509529 0.737104 N\n0.490471 0.490471 0.262896 N\n0.840940 0.840940 0.240022 N\n0.159060 0.159060 0.759978 N\n0.921823 0.921823 0.842078 O\n0.078177 0.078177 0.157922 O\n0.362185 0.921167 0.424374 O\n0.078833 0.637815 0.575626 O\n0.637815 0.078833 0.575626 O\n0.921167 0.362185 0.424374 O\n0.676400 0.676400 0.891998 O\n0.323600 0.323600 0.108002 O\n",
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"volume": 297.099636361791,
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"formula_full": "Mo2 H16 N4 O8",
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},
{
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