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{
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{
"id": "mp-1043103",
"created_at": "2022-09-04T14:43:53.632567Z",
"structure_string": "Mg4 Fe4 Ni4 P8 O36\n1.0\n6.284473 0.000000 0.000000\n0.000000 7.247488 0.000000\n0.000000 0.000000 14.202428\nMg Fe Ni P O\n4 4 4 8 36\ndirect\n0.750000 0.409007 0.224002 Mg\n0.750000 0.090993 0.724002 Mg\n0.250000 0.590993 0.775998 Mg\n0.250000 0.909007 0.275998 Mg\n0.750000 0.854477 0.117830 Fe\n0.250000 0.145523 0.882170 Fe\n0.250000 0.354477 0.382170 Fe\n0.750000 0.645523 0.617830 Fe\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.250000 0.857555 0.070105 P\n0.750000 0.142445 0.929895 P\n0.750000 0.357555 0.429895 P\n0.250000 0.642445 0.570105 P\n0.750000 0.881432 0.303720 P\n0.250000 0.118568 0.696280 P\n0.250000 0.381432 0.196280 P\n0.750000 0.618568 0.803720 P\n0.460969 0.110272 0.638298 O\n0.960969 0.889728 0.361702 O\n0.539031 0.610272 0.861702 O\n0.039031 0.389728 0.138298 O\n0.539031 0.889728 0.361702 O\n0.039031 0.110272 0.638298 O\n0.460969 0.389728 0.138298 O\n0.960969 0.610272 0.861702 O\n0.250000 0.833408 0.521830 O\n0.750000 0.166592 0.478170 O\n0.750000 0.333408 0.978170 O\n0.250000 0.666592 0.021830 O\n0.750000 0.633522 0.049108 O\n0.250000 0.366478 0.950892 O\n0.250000 0.133522 0.450892 O\n0.750000 0.866478 0.549108 O\n0.750000 0.699925 0.242655 O\n0.250000 0.300075 0.757345 O\n0.250000 0.199925 0.257345 O\n0.750000 0.800075 0.742655 O\n0.062614 0.628098 0.640406 O\n0.562614 0.371902 0.359594 O\n0.937386 0.128098 0.859594 O\n0.437386 0.871902 0.140406 O\n0.937386 0.371902 0.359594 O\n0.437386 0.628098 0.640406 O\n0.062614 0.871902 0.140406 O\n0.562614 0.128098 0.859594 O\n0.750000 0.462455 0.727432 O\n0.250000 0.537545 0.272568 O\n0.250000 0.962455 0.772568 O\n0.750000 0.037545 0.227432 O\n0.750000 0.506777 0.503701 O\n0.250000 0.493223 0.496299 O\n0.250000 0.006777 0.996299 O\n0.750000 0.993223 0.003701 O\n",
"nsites": 56,
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"elements": [
"Mg",
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"O"
],
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"density": 3.5402925103450666,
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"volume": 646.8729129326642,
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"formula_full": "Mg4 Fe4 Ni4 P8 O36",
"formula_reduced": "MgFeNiP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -413.27477575,
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"updated_at": "2021-11-28T01:36:23.216000Z",
"spacegroup": 62
},
{
"id": "mp-24752",
"created_at": "2022-09-04T14:45:16.134092Z",
"structure_string": "Mg1 Fe2 P2 H18 O18\n1.0\n5.396307 0.000000 0.000000\n-2.614220 6.791723 0.000000\n-2.031573 -2.258778 9.879697\nMg Fe P H O\n1 2 2 18 18\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.980739 0.072899 0.326794 P\n0.019261 0.927101 0.673206 P\n0.904082 0.425779 0.733510 H\n0.095918 0.574221 0.266490 H\n0.077446 0.648601 0.817306 H\n0.922554 0.351399 0.182694 H\n0.537995 0.012758 0.121068 H\n0.685976 0.038670 0.796178 H\n0.165170 0.386131 0.945403 H\n0.834830 0.613869 0.054597 H\n0.322469 0.401698 0.094807 H\n0.677531 0.598302 0.905193 H\n0.692105 0.512609 0.268267 H\n0.307895 0.487391 0.731733 H\n0.610026 0.696185 0.315957 H\n0.389974 0.303815 0.684043 H\n0.843618 0.324491 0.482301 H\n0.156382 0.675509 0.517699 H\n0.462005 0.987242 0.878932 H\n0.314024 0.961330 0.203822 H\n0.233571 0.310212 0.005463 O\n0.661788 0.029654 0.888277 O\n0.338212 0.970346 0.111723 O\n0.926542 0.490812 0.195401 O\n0.073458 0.509188 0.804599 O\n0.454880 0.455367 0.697801 O\n0.668002 0.298330 0.507669 O\n0.331998 0.701670 0.492331 O\n0.712253 0.947993 0.364148 O\n0.287747 0.052007 0.635852 O\n0.095044 0.905160 0.821242 O\n0.904956 0.094840 0.178758 O\n0.883607 0.713965 0.576040 O\n0.116393 0.286035 0.423960 O\n0.820962 0.038410 0.658835 O\n0.179038 0.961590 0.341165 O\n0.766429 0.689788 0.994537 O\n0.545120 0.544633 0.302199 O\n",
"nsites": 41,
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"elements": [
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],
"chemical_system": "Fe-H-Mg-O-P",
"density": 2.31165867952544,
"density_atomic": 0.11323055012494138,
"volume": 362.09309196819754,
"volume_molar": 5.3184769952588065,
"formula_full": "Mg1 Fe2 P2 H18 O18",
"formula_reduced": "MgFe2P2(HO)18",
"formula_anonymous": "AB2C2D18E18",
"energy": -248.43990773000004,
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"updated_at": "2021-11-28T01:36:56.769000Z",
"spacegroup": 2
},
{
"id": "mp-1234104",
"created_at": "2022-09-04T14:48:29.022604Z",
"structure_string": "Mg1 Fe6 Sb10 I6 O18\n1.0\n-7.697748 0.107926 -2.794168\n0.327311 0.114785 -9.875690\n-0.151564 -12.196873 -2.737165\nMg Fe Sb I O\n1 6 10 6 18\ndirect\n0.777249 0.521653 0.736594 Mg\n0.718406 0.981358 0.344515 Fe\n0.276607 0.025469 0.652425 Fe\n0.028071 0.961042 0.125433 Fe\n0.973207 0.043080 0.870873 Fe\n0.616701 0.085214 0.060011 Fe\n0.390851 0.928400 0.927077 Fe\n0.879015 0.150289 0.506368 Sb\n0.115820 0.817427 0.503120 Sb\n0.256383 0.141653 0.259004 Sb\n0.773766 0.810796 0.739521 Sb\n0.531667 0.202237 0.756758 Sb\n0.467579 0.803722 0.239044 Sb\n0.202291 0.248159 0.984428 Sb\n0.800069 0.757710 0.017488 Sb\n0.810103 0.287805 0.209133 Sb\n0.204542 0.707717 0.803865 Sb\n0.692599 0.380737 0.942316 I\n0.274328 0.675882 0.068800 I\n0.900698 0.698638 0.309127 I\n0.074820 0.333561 0.658153 I\n0.502724 0.268803 0.412509 I\n0.511893 0.691808 0.574106 I\n0.149709 0.062276 0.978603 O\n0.852778 0.948072 0.015682 O\n0.864500 0.957991 0.474523 O\n0.135351 0.008929 0.534365 O\n0.792266 0.094323 0.192644 O\n0.197869 0.913206 0.800744 O\n0.446303 0.136266 0.913556 O\n0.556864 0.876631 0.090097 O\n0.777753 0.108922 0.775714 O\n0.221830 0.952000 0.225109 O\n0.474748 0.041998 0.712329 O\n0.499784 0.967994 0.297648 O\n0.048136 0.244518 0.139649 O\n0.964783 0.741043 0.865808 O\n0.073928 0.743786 0.660331 O\n0.944633 0.208414 0.350162 O\n0.635806 0.817951 0.891824 O\n0.372631 0.188234 0.109711 O\n",
"nsites": 41,
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"elements": [
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"I",
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],
"chemical_system": "Fe-I-Mg-O-Sb",
"density": 4.634689096984498,
"density_atomic": 0.04357084480708646,
"volume": 940.9962139024597,
"volume_molar": 13.821491840848003,
"formula_full": "Mg1 Fe6 Sb10 I6 O18",
"formula_reduced": "MgFe6Sb10(IO3)6",
"formula_anonymous": "AB6C6D10E18",
"energy": -250.25896853,
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"updated_at": "2021-11-28T01:39:20.171000Z",
"spacegroup": 1
},
{
"id": "mp-1234200",
"created_at": "2022-09-04T14:42:44.025721Z",
"structure_string": "Mg1 Fe6 Sb10 I6 O18\n1.0\n-7.956616 0.275268 -2.350791\n0.671115 0.110909 -9.292520\n0.184562 -12.322113 -2.574717\nMg Fe Sb I O\n1 6 10 6 18\ndirect\n0.474979 0.374683 0.184557 Mg\n0.731412 0.997893 0.327912 Fe\n0.274426 0.020939 0.656024 Fe\n0.023849 0.990021 0.120807 Fe\n0.987716 0.004564 0.874229 Fe\n0.633727 0.087685 0.062093 Fe\n0.386944 0.912994 0.931164 Fe\n0.885137 0.187040 0.493716 Sb\n0.080654 0.838860 0.501403 Sb\n0.276241 0.108659 0.261495 Sb\n0.716615 0.864642 0.743291 Sb\n0.545419 0.207916 0.772430 Sb\n0.479270 0.776944 0.235978 Sb\n0.223559 0.240720 0.992170 Sb\n0.786010 0.746381 0.017088 Sb\n0.820833 0.337688 0.187875 Sb\n0.153915 0.695383 0.791618 Sb\n0.744764 0.366283 0.929902 I\n0.249580 0.626353 0.070573 I\n0.882148 0.695762 0.306673 I\n0.123372 0.308305 0.697344 I\n0.483679 0.289142 0.424465 I\n0.447817 0.719474 0.595503 I\n0.171457 0.041074 0.973418 O\n0.852805 0.942624 0.016767 O\n0.845061 0.983911 0.469536 O\n0.120440 0.039431 0.529146 O\n0.797685 0.111725 0.181491 O\n0.207568 0.892233 0.803745 O\n0.467788 0.128478 0.923723 O\n0.558559 0.861398 0.088140 O\n0.772497 0.058408 0.779331 O\n0.243981 0.911490 0.220583 O\n0.489371 0.034722 0.715505 O\n0.513890 0.955760 0.293395 O\n0.105167 0.185794 0.132165 O\n0.933385 0.769414 0.860511 O\n0.018398 0.776667 0.652934 O\n0.928757 0.250065 0.341034 O\n0.615536 0.808724 0.891203 O\n0.406528 0.206895 0.126148 O\n",
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"formula_full": "Mg1 Fe6 Sb10 I6 O18",
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{
"id": "mp-1233080",
"created_at": "2022-09-04T14:42:39.668849Z",
"structure_string": "Mg1 Fe6 Sb10 I6 O18\n1.0\n-7.705177 -0.017179 -2.539114\n0.485048 -0.118145 -9.406177\n-0.211737 -12.173142 -2.909334\nMg Fe Sb I O\n1 6 10 6 18\ndirect\n0.895421 0.582515 0.757982 Mg\n0.720808 0.962822 0.348177 Fe\n0.299257 0.004996 0.644371 Fe\n0.024117 0.959192 0.124761 Fe\n0.978674 0.065027 0.864200 Fe\n0.622715 0.086254 0.061719 Fe\n0.392941 0.933068 0.944870 Fe\n0.884804 0.125073 0.518933 Sb\n0.118272 0.786337 0.506392 Sb\n0.256270 0.138331 0.262330 Sb\n0.729493 0.894295 0.718918 Sb\n0.529231 0.238482 0.757943 Sb\n0.456776 0.790690 0.242983 Sb\n0.207825 0.267295 0.987779 Sb\n0.796558 0.750283 0.010464 Sb\n0.816843 0.287418 0.213230 Sb\n0.202667 0.697382 0.808518 Sb\n0.710244 0.416711 0.928672 I\n0.265474 0.664963 0.067133 I\n0.882174 0.672874 0.306919 I\n0.086229 0.317964 0.679400 I\n0.509005 0.254526 0.423981 I\n0.499362 0.722027 0.581598 I\n0.153126 0.071057 0.978541 O\n0.859711 0.945836 0.011173 O\n0.868017 0.926111 0.478283 O\n0.137688 0.987011 0.537709 O\n0.788537 0.090758 0.188550 O\n0.180960 0.916121 0.793194 O\n0.445901 0.157789 0.912544 O\n0.549427 0.874058 0.091811 O\n0.764362 0.129087 0.785853 O\n0.215728 0.943486 0.226997 O\n0.490881 0.052950 0.706062 O\n0.495899 0.958610 0.300786 O\n0.054877 0.249694 0.140019 O\n0.961518 0.696358 0.865637 O\n0.070344 0.697056 0.666146 O\n0.947374 0.183824 0.349752 O\n0.633856 0.849523 0.886856 O\n0.379449 0.195003 0.110480 O\n",
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"formula_full": "Mg1 Fe6 Sb10 I6 O18",
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},
{
"id": "mp-1233468",
"created_at": "2022-09-04T14:39:59.640626Z",
"structure_string": "Mg1 Fe6 Sb10 I6 O18\n1.0\n-7.499494 0.010963 -2.544312\n0.443805 0.308727 -9.341855\n-0.363580 -12.214578 -2.345505\nMg Fe Sb I O\n1 6 10 6 18\ndirect\n0.500000 -0.000000 0.500000 Mg\n0.771521 0.975200 0.327832 Fe\n0.228479 0.024800 0.672168 Fe\n0.035001 0.950511 0.123947 Fe\n0.964999 0.049489 0.876053 Fe\n0.622488 0.086874 0.057181 Fe\n0.377512 0.913126 0.942819 Fe\n0.898997 0.188413 0.502817 Sb\n0.101003 0.811587 0.497183 Sb\n0.225057 0.184186 0.251153 Sb\n0.774943 0.815814 0.748847 Sb\n0.547178 0.188780 0.736895 Sb\n0.452822 0.811220 0.263105 Sb\n0.214592 0.262448 0.974332 Sb\n0.785408 0.737552 0.025668 Sb\n0.790153 0.314424 0.202432 Sb\n0.209847 0.685576 0.797568 Sb\n0.723013 0.343600 0.933204 I\n0.276987 0.656400 0.066796 I\n0.901105 0.675835 0.296483 I\n0.098895 0.324165 0.703517 I\n0.475461 0.319411 0.414740 I\n0.524539 0.680589 0.585260 I\n0.142923 0.068338 0.983879 O\n0.857077 0.931662 0.016121 O\n0.849358 0.974528 0.478461 O\n0.150642 0.025472 0.521539 O\n0.789304 0.103233 0.184528 O\n0.210696 0.896766 0.815472 O\n0.444496 0.127207 0.891244 O\n0.555504 0.872793 0.108756 O\n0.786932 0.030064 0.771458 O\n0.213068 0.969936 0.228542 O\n0.486107 0.035037 0.659866 O\n0.513893 0.964963 0.340134 O\n0.039934 0.285058 0.135995 O\n0.960066 0.714942 0.864005 O\n0.061885 0.777295 0.663248 O\n0.938115 0.222705 0.336752 O\n0.624147 0.804396 0.897758 O\n0.375853 0.195604 0.102242 O\n",
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"formula_full": "Mg1 Fe6 Sb10 I6 O18",
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},
{
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{
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{
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{
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{
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{
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"structure_string": "Mg21 Fe1 Si12 H3 O48\n1.0\n5.765183 0.000000 0.000000\n2.811440 7.227745 0.000000\n0.487261 0.716438 21.777830\nMg Fe Si H O\n21 1 12 3 48\ndirect\n0.324169 0.212838 0.659814 Mg\n0.968653 0.567025 0.762980 Mg\n0.886855 0.196031 0.430444 Mg\n0.883961 0.225180 0.722525 Mg\n0.404358 0.163913 0.961219 Mg\n0.360590 0.791773 0.397802 Mg\n0.056120 0.845005 0.044243 Mg\n0.327669 0.824599 0.913563 Mg\n0.744405 0.469532 0.618624 Mg\n0.483314 0.505011 0.994785 Mg\n0.635437 0.189894 0.084281 Mg\n0.912438 0.163536 0.960686 Mg\n0.723571 0.114936 0.578466 Mg\n0.169765 0.195068 0.835779 Mg\n0.799206 0.864501 0.676805 Mg\n0.163287 0.824559 0.265623 Mg\n0.571554 0.837774 0.039143 Mg\n0.161500 0.579274 0.603899 Mg\n0.981793 0.504691 0.212726 Mg\n0.498602 0.507263 0.499925 Mg\n0.649947 0.920685 0.199960 Mg\n0.162792 0.182788 0.302952 Fe\n0.776251 0.944168 0.854037 Si\n0.948406 0.583810 0.921110 Si\n0.135555 0.241057 0.528910 Si\n0.290485 0.904652 0.582884 Si\n0.598699 0.312771 0.831398 Si\n0.331568 0.825451 0.752539 Si\n0.429153 0.614059 0.152662 Si\n0.523712 0.425515 0.305682 Si\n0.967750 0.567160 0.467423 Si\n0.714774 0.033974 0.350323 Si\n0.168917 0.100435 0.151002 Si\n0.019322 0.427334 0.065725 Si\n0.319008 0.620293 0.822971 H\n0.591688 0.991717 0.451656 H\n0.645417 0.336818 0.193247 H\n0.247284 0.979111 0.992741 O\n0.668833 0.658490 0.954038 O\n0.490404 0.007519 0.882602 O\n0.085412 0.163426 0.602449 O\n0.706844 0.093930 0.793340 O\n0.064099 0.355400 0.915741 O\n0.886602 0.711105 0.851150 O\n0.019764 0.869745 0.603191 O\n0.813047 0.268217 0.514978 O\n0.109217 0.764574 0.726377 O\n0.317229 0.401490 0.804630 O\n0.154414 0.654657 0.952627 O\n0.990804 0.007384 0.883886 O\n0.398977 0.642706 0.321343 O\n0.120588 0.336244 0.451873 O\n0.638360 0.260067 0.659818 O\n0.284630 0.004421 0.510094 O\n0.362656 0.734181 0.825290 O\n0.230066 0.057507 0.749072 O\n0.591383 0.315182 0.907329 O\n0.297613 0.368559 0.273796 O\n0.167316 0.676187 0.192781 O\n0.690888 0.624436 0.437476 O\n0.436279 0.011273 0.350529 O\n0.515831 0.953081 0.619481 O\n0.363407 0.316736 0.553473 O\n0.822681 0.373548 0.799606 O\n0.616027 0.737728 0.726289 O\n0.393385 0.673832 0.079585 O\n0.796689 0.938496 0.279062 O\n0.550770 0.378532 0.155069 O\n0.747240 0.983317 0.430493 O\n0.605521 0.277337 0.364733 O\n0.925504 0.552213 0.543529 O\n0.025194 0.448827 0.676488 O\n0.959771 0.023454 0.128013 O\n0.822977 0.343737 0.035211 O\n0.800770 0.366319 0.268575 O\n0.630028 0.677118 0.189191 O\n0.439849 0.662975 0.578229 O\n0.022048 0.028517 0.356497 O\n0.063258 0.332464 0.140095 O\n0.907780 0.649781 0.070473 O\n0.236145 0.044726 0.225661 O\n0.181130 0.655870 0.452203 O\n0.451689 0.021946 0.121890 O\n0.303428 0.343971 0.035428 O\n0.724142 0.025235 0.010594 O\n",
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}
]
}