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{
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{
"id": "mp-1207949",
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"structure_string": "V2 P4 N4 O16\n1.0\n8.495069 0.000000 0.000000\n0.000000 8.495069 0.000000\n0.000000 0.000000 5.275132\nV P N O\n2 4 4 16\ndirect\n0.000000 0.000000 0.289634 V\n0.500000 0.500000 0.289634 V\n0.631285 0.131285 0.264734 P\n0.368715 0.868715 0.264734 P\n0.131285 0.368715 0.264734 P\n0.868715 0.631285 0.264734 P\n0.234310 0.734310 0.892651 N\n0.765690 0.265690 0.892651 N\n0.734310 0.765690 0.892651 N\n0.265690 0.234310 0.892651 N\n0.065440 0.222046 0.381349 O\n0.934560 0.777954 0.381349 O\n0.222046 0.934560 0.381349 O\n0.434560 0.722046 0.381349 O\n0.777954 0.065440 0.381349 O\n0.565440 0.277954 0.381349 O\n0.277954 0.434560 0.381349 O\n0.722046 0.565440 0.381349 O\n0.000000 0.500000 0.247206 O\n0.500000 0.000000 0.247206 O\n0.000000 0.000000 0.984835 O\n0.500000 0.500000 0.984835 O\n0.657828 0.157828 0.956400 O\n0.342172 0.842172 0.956400 O\n0.157828 0.342172 0.956400 O\n0.842172 0.657828 0.956400 O\n",
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"formula_full": "V2 P4 N4 O16",
"formula_reduced": "VP2(NO4)2",
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},
{
"id": "mp-1032467",
"created_at": "2022-09-04T14:40:40.475419Z",
"structure_string": "Li1 Mg6 Fe1 O8\n1.0\n8.552770 0.000000 0.000000\n0.000000 4.216221 0.000000\n0.000000 0.000000 4.216221\nLi Mg Fe O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247302 0.000000 0.500000 Mg\n0.752698 0.000000 0.500000 Mg\n0.247302 0.500000 0.000000 Mg\n0.752698 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.241137 0.000000 0.000000 O\n0.758863 0.000000 0.000000 O\n0.256791 0.500000 0.500000 O\n0.743209 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-Mg-O",
"density": 3.6764116382395287,
"density_atomic": 0.10523651445861197,
"volume": 152.0384828622633,
"volume_molar": 5.722482154583733,
"formula_full": "Li1 Mg6 Fe1 O8",
"formula_reduced": "LiMg6FeO8",
"formula_anonymous": "ABC6D8",
"energy": -103.57404168,
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"updated_at": "2021-11-28T01:35:03.119000Z",
"spacegroup": 123
},
{
"id": "mp-684426",
"created_at": "2022-09-04T14:41:12.300871Z",
"structure_string": "Sb4 P16 O48\n1.0\n8.783609 0.000000 0.000000\n0.000000 10.354262 0.000000\n0.000000 7.584145 10.098007\nSb P O\n4 16 48\ndirect\n0.272691 0.827516 0.987075 Sb\n0.772691 0.172484 0.512925 Sb\n0.227309 0.827516 0.487075 Sb\n0.727309 0.172484 0.012925 Sb\n0.496855 0.512015 0.233239 P\n0.386275 0.704060 0.311189 P\n0.886275 0.295940 0.188811 P\n0.503145 0.487985 0.766761 P\n0.613725 0.295940 0.688811 P\n0.098982 0.103586 0.155622 P\n0.003145 0.512015 0.733239 P\n0.156720 0.180811 0.465206 P\n0.113725 0.704060 0.811189 P\n0.901018 0.896414 0.844378 P\n0.401018 0.103586 0.655622 P\n0.843280 0.819189 0.534794 P\n0.598982 0.896414 0.344378 P\n0.343280 0.180811 0.965206 P\n0.656720 0.819189 0.034794 P\n0.996855 0.487985 0.266761 P\n0.668271 0.183878 0.830134 O\n0.710263 0.332315 0.575270 O\n0.789737 0.332315 0.075270 O\n0.276640 0.078847 0.928221 O\n0.778501 0.786190 0.960013 O\n0.776640 0.921153 0.571779 O\n0.210263 0.667685 0.924730 O\n0.375814 0.570648 0.127452 O\n0.862326 0.640495 0.667032 O\n0.723360 0.921153 0.071779 O\n0.721499 0.786190 0.460013 O\n0.063879 0.535744 0.842738 O\n0.831729 0.183878 0.330134 O\n0.124186 0.570648 0.627452 O\n0.950113 0.769685 0.818447 O\n0.312684 0.967104 0.773232 O\n0.988856 0.873768 0.453517 O\n0.442691 0.654878 0.692495 O\n0.557309 0.345122 0.307505 O\n0.011144 0.126232 0.546483 O\n0.967902 0.058974 0.106197 O\n0.549887 0.769685 0.318447 O\n0.032098 0.941026 0.893803 O\n0.223360 0.078847 0.428221 O\n0.221499 0.213810 0.039987 O\n0.936121 0.464256 0.157262 O\n0.450113 0.230315 0.681553 O\n0.049887 0.230315 0.181553 O\n0.436121 0.535744 0.342738 O\n0.057309 0.654878 0.192495 O\n0.362326 0.359505 0.832968 O\n0.942691 0.345122 0.807505 O\n0.467902 0.941026 0.393803 O\n0.637674 0.640495 0.167032 O\n0.278501 0.213810 0.539987 O\n0.289737 0.667685 0.424730 O\n0.624186 0.429352 0.872548 O\n0.331729 0.816122 0.169866 O\n0.137674 0.359505 0.332968 O\n0.563879 0.464256 0.657262 O\n0.511144 0.873768 0.953517 O\n0.168271 0.816122 0.669866 O\n0.532098 0.058974 0.606197 O\n0.488856 0.126232 0.046483 O\n0.812684 0.032896 0.726768 O\n0.875814 0.429352 0.372548 O\n0.187316 0.967104 0.273232 O\n0.687316 0.032896 0.226768 O\n",
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"elements": [
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],
"chemical_system": "O-P-Sb",
"density": 3.1652358330239334,
"density_atomic": 0.07404250447453471,
"volume": 918.391408861475,
"volume_molar": 8.133356377850758,
"formula_full": "Sb4 P16 O48",
"formula_reduced": "Sb(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -500.94303544,
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"spacegroup": 14
},
{
"id": "mp-1213498",
"created_at": "2022-09-04T14:40:40.524705Z",
"structure_string": "Cs2 Sm2 Nb12 Br36\n1.0\n5.026567 -8.706269 0.000000\n5.026567 8.706269 0.000000\n0.000000 0.000000 18.668052\nCs Sm Nb Br\n2 2 12 36\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.666667 0.333333 0.750000 Sm\n0.333333 0.666667 0.250000 Sm\n0.852253 0.038131 0.564464 Nb\n0.147747 0.961869 0.435536 Nb\n0.961869 0.814121 0.564464 Nb\n0.852253 0.814121 0.935536 Nb\n0.038131 0.185879 0.435536 Nb\n0.147747 0.185879 0.064464 Nb\n0.185879 0.147747 0.564464 Nb\n0.961869 0.147747 0.935536 Nb\n0.814121 0.852253 0.435536 Nb\n0.038131 0.852253 0.064464 Nb\n0.185879 0.038131 0.935536 Nb\n0.814121 0.961869 0.064464 Nb\n0.643324 0.087425 0.660769 Br\n0.356676 0.912575 0.339231 Br\n0.912575 0.555899 0.660769 Br\n0.643324 0.555899 0.839231 Br\n0.087425 0.444101 0.339231 Br\n0.356676 0.444101 0.160769 Br\n0.444101 0.356676 0.660769 Br\n0.912575 0.356676 0.839231 Br\n0.555899 0.643324 0.339231 Br\n0.087425 0.643324 0.160769 Br\n0.444101 0.087425 0.839231 Br\n0.555899 0.912575 0.160769 Br\n0.046116 0.228011 0.658049 Br\n0.953884 0.771989 0.341951 Br\n0.771989 0.818105 0.658049 Br\n0.046116 0.818105 0.841951 Br\n0.228011 0.181895 0.341951 Br\n0.953884 0.181895 0.158049 Br\n0.181895 0.953884 0.658049 Br\n0.771989 0.953884 0.841951 Br\n0.818105 0.046116 0.341951 Br\n0.228011 0.046116 0.158049 Br\n0.181895 0.228011 0.841951 Br\n0.818105 0.771989 0.158049 Br\n0.273226 0.409966 0.500497 Br\n0.726774 0.590034 0.499503 Br\n0.590034 0.863260 0.500497 Br\n0.273226 0.863260 0.999503 Br\n0.409966 0.136740 0.499503 Br\n0.726774 0.136740 0.000497 Br\n0.136740 0.726774 0.500497 Br\n0.590034 0.726774 0.999503 Br\n0.863260 0.273226 0.499503 Br\n0.409966 0.273226 0.000497 Br\n0.136740 0.409966 0.999503 Br\n0.863260 0.590034 0.000497 Br\n",
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"formula_full": "Cs2 Sm2 Nb12 Br36",
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"spacegroup": 163
},
{
"id": "mp-734377",
"created_at": "2022-09-04T14:41:12.737220Z",
"structure_string": "K4 Cd4 P12 H32 O52\n1.0\n-7.543504 0.000000 0.000000\n1.541645 11.406697 0.000000\n-0.125781 -1.981340 -14.464184\nK Cd P H O\n4 4 12 32 52\ndirect\n0.973136 0.317775 0.692571 K\n0.026864 0.682225 0.307429 K\n0.497307 0.338830 0.057869 K\n0.502693 0.661170 0.942131 K\n0.745492 0.752248 0.738176 Cd\n0.254508 0.247752 0.261824 Cd\n0.373097 0.142227 0.737898 Cd\n0.626903 0.857773 0.262102 Cd\n0.998154 0.872415 0.105105 P\n0.001846 0.127585 0.894895 P\n0.014957 0.714172 0.926902 P\n0.985043 0.285828 0.073098 P\n0.142454 0.911459 0.821593 P\n0.857546 0.088541 0.178407 P\n0.508071 0.623832 0.388021 P\n0.491929 0.376168 0.611979 P\n0.462592 0.783591 0.562852 P\n0.537408 0.216409 0.437148 P\n0.664742 0.408885 0.325075 P\n0.335258 0.591115 0.674925 P\n0.818049 0.500174 0.851226 H\n0.181951 0.499826 0.148774 H\n0.848052 0.408728 0.919220 H\n0.151948 0.591272 0.080780 H\n0.641855 0.183394 0.875584 H\n0.358145 0.816606 0.124416 H\n0.382409 0.690523 0.148037 H\n0.617591 0.309477 0.851963 H\n0.493195 0.099115 0.165810 H\n0.506805 0.900885 0.834190 H\n0.692875 0.952405 0.877955 H\n0.307125 0.047595 0.122045 H\n0.843137 0.890705 0.440456 H\n0.156863 0.109295 0.559544 H\n0.733424 0.003217 0.433792 H\n0.266576 0.996783 0.566208 H\n0.792230 0.547646 0.613580 H\n0.207770 0.452354 0.386420 H\n0.981972 0.603878 0.652300 H\n0.018028 0.396122 0.347700 H\n0.911510 0.182344 0.492228 H\n0.088490 0.817656 0.507772 H\n0.916465 0.735675 0.530594 H\n0.083535 0.264325 0.469406 H\n0.368833 0.999871 0.345020 H\n0.631167 0.000129 0.654980 H\n0.632514 0.105140 0.595976 H\n0.367486 0.894860 0.404024 H\n0.794592 0.520071 0.087143 H\n0.205408 0.479929 0.912857 H\n0.747146 0.647714 0.115372 H\n0.252854 0.352286 0.884628 H\n0.801658 0.103257 0.892440 O\n0.198342 0.896743 0.107560 O\n0.103195 0.188664 0.820934 O\n0.896805 0.811336 0.179066 O\n0.072918 0.199322 0.993909 O\n0.927082 0.800678 0.006091 O\n0.878623 0.367972 0.033383 O\n0.121377 0.632028 0.966617 O\n0.861172 0.664237 0.861265 O\n0.138828 0.335763 0.138735 O\n0.162365 0.804020 0.879417 O\n0.837635 0.195980 0.120583 O\n0.670806 0.042200 0.206577 O\n0.329194 0.957800 0.793423 O\n0.001563 0.878343 0.747774 O\n0.998437 0.121657 0.252226 O\n0.079982 0.005721 0.904125 O\n0.920018 0.994279 0.095875 O\n0.308544 0.596753 0.378879 O\n0.691456 0.403247 0.621121 O\n0.618432 0.681165 0.315761 O\n0.381568 0.318835 0.684239 O\n0.436150 0.300103 0.511655 O\n0.563850 0.699897 0.488345 O\n0.647379 0.139742 0.482823 O\n0.352621 0.860258 0.517177 O\n0.605874 0.843375 0.631496 O\n0.394126 0.156625 0.368504 O\n0.319993 0.693871 0.610704 O\n0.680007 0.306129 0.389296 O\n0.476700 0.631457 0.749410 O\n0.523300 0.368543 0.250590 O\n0.148339 0.550227 0.702189 O\n0.851661 0.449773 0.297811 O\n0.592604 0.505708 0.402929 O\n0.407396 0.494292 0.597071 O\n0.806689 0.414716 0.856086 O\n0.193311 0.585284 0.143914 O\n0.546670 0.234025 0.866044 O\n0.453330 0.765975 0.133956 O\n0.382693 0.124292 0.142432 O\n0.617307 0.875708 0.857568 O\n0.216504 0.064364 0.601159 O\n0.783496 0.935636 0.398841 O\n0.129341 0.374539 0.375101 O\n0.870659 0.625461 0.624899 O\n0.964719 0.790157 0.487110 O\n0.035281 0.209843 0.512890 O\n0.370181 0.912719 0.339304 O\n0.629819 0.087281 0.660696 O\n0.704292 0.571868 0.078669 O\n0.295708 0.428132 0.921331 O\n",
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"formula_full": "K4 Cd4 P12 H32 O52",
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},
{
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