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{
"id": "mp-604071",
"created_at": "2022-09-04T14:42:52.673017Z",
"structure_string": "K16 Fe8 P8 H40 C16 O80\n1.0\n10.485413 0.000000 0.000000\n0.000000 11.915508 0.000000\n0.000000 0.000000 15.768272\nK Fe P H C O\n16 8 8 40 16 80\ndirect\n0.800390 0.167535 0.131159 K\n0.172011 0.332687 0.884553 K\n0.300390 0.832465 0.368841 K\n0.827989 0.667313 0.115447 K\n0.672011 0.167313 0.884553 K\n0.327989 0.832687 0.115447 K\n0.327989 0.332687 0.384553 K\n0.800390 0.667535 0.368841 K\n0.699610 0.667535 0.868841 K\n0.300390 0.332465 0.131159 K\n0.827989 0.167313 0.384553 K\n0.172011 0.832687 0.615447 K\n0.672011 0.667313 0.615447 K\n0.699610 0.167535 0.631159 K\n0.199610 0.832465 0.868841 K\n0.199610 0.332465 0.631159 K\n0.395832 0.082818 0.738675 Fe\n0.604168 0.917182 0.261325 Fe\n0.395832 0.582818 0.761325 Fe\n0.104168 0.082818 0.238675 Fe\n0.104168 0.582818 0.261325 Fe\n0.604168 0.417182 0.238675 Fe\n0.895832 0.417182 0.738675 Fe\n0.895832 0.917182 0.761325 Fe\n0.155464 0.094104 0.023198 P\n0.844536 0.905896 0.976802 P\n0.655464 0.405896 0.023198 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O\n0.779484 0.342830 0.999849 O\n0.978545 0.644562 0.933657 O\n0.168142 0.965793 0.020382 O\n0.554702 0.865751 0.548639 O\n0.989119 0.761175 0.737055 O\n0.793794 0.359107 0.251435 O\n0.054702 0.634249 0.548639 O\n0.206206 0.640893 0.748565 O\n0.510881 0.761175 0.237055 O\n0.910574 0.442229 0.874099 O\n0.978545 0.144562 0.566343 O\n0.445298 0.134249 0.451361 O\n0.010881 0.238825 0.262945 O\n0.331858 0.465793 0.979618 O\n0.589426 0.442229 0.374099 O\n0.873491 0.600768 0.729699 O\n0.831858 0.034207 0.979618 O\n0.489119 0.738825 0.737055 O\n0.100711 0.138488 0.108858 O\n0.626509 0.100768 0.270301 O\n0.373491 0.899232 0.729699 O\n0.478545 0.355438 0.566343 O\n0.779484 0.842830 0.500151 O\n0.668142 0.534207 0.020382 O\n0.478545 0.855438 0.933657 O\n0.910574 0.942229 0.625901 O\n0.899289 0.361512 0.608858 O\n0.831858 0.534207 0.520382 O\n0.720516 0.342830 0.499849 O\n0.706206 0.359107 0.751435 O\n0.293794 0.640893 0.248565 O\n0.220516 0.157170 0.499849 O\n0.600711 0.861512 0.391142 O\n0.089426 0.057771 0.374099 O\n0.521455 0.144562 0.066343 O\n0.592116 0.519618 0.761185 O\n0.899289 0.861512 0.891142 O\n0.293794 0.140893 0.251435 O\n0.489119 0.238825 0.762945 O\n0.907884 0.019618 0.238815 O\n0.410574 0.557771 0.625901 O\n0.021455 0.355438 0.066343 O\n0.279484 0.657170 0.500151 O\n0.220516 0.657170 0.000151 O\n0.626509 0.600768 0.229699 O\n0.720516 0.842830 0.000151 O\n0.907884 0.519618 0.261185 O\n0.092116 0.480382 0.738815 O\n0.554702 0.365751 0.951361 O\n0.100711 0.638488 0.391142 O\n0.592116 0.019618 0.738815 O\n0.021455 0.855438 0.433657 O\n0.668142 0.034207 0.479618 O\n0.092116 0.980382 0.761185 O\n0.407884 0.980382 0.261185 O\n0.168142 0.465793 0.479618 O\n0.054702 0.134249 0.951361 O\n0.206206 0.140893 0.751435 O\n0.521455 0.644562 0.433657 O\n0.510881 0.261175 0.262945 O\n0.089426 0.557771 0.125901 O\n0.945298 0.865751 0.048639 O\n0.331858 0.965793 0.520382 O\n0.126509 0.399232 0.270301 O\n0.399289 0.138488 0.608858 O\n0.126509 0.899232 0.229699 O\n0.399289 0.638488 0.891142 O\n0.410574 0.057771 0.874099 O\n0.706206 0.859107 0.748565 O\n0.279484 0.157170 0.999849 O\n0.407884 0.480382 0.238815 O\n0.600711 0.361512 0.108858 O\n0.373491 0.399232 0.770301 O\n0.793794 0.859107 0.248565 O\n0.445298 0.634249 0.048639 O\n",
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"elements": [
"K",
"Fe",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-K-O-P",
"density": 2.3875175658889107,
"density_atomic": 0.08527604992031518,
"volume": 1970.0724899545053,
"volume_molar": 7.061936810660545,
"formula_full": "K16 Fe8 P8 H40 C16 O80",
"formula_reduced": "K2FePH5(CO5)2",
"formula_anonymous": "ABC2D2E5F10",
"energy": -1097.80945402,
"energy_per_atom": -6.534580083452381,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1024.80145402,
"band_gap": 2.5254,
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"total_magnetization": 0.0041853,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.607000Z",
"spacegroup": 61
},
{
"id": "mp-850006",
"created_at": "2022-09-04T14:48:23.255155Z",
"structure_string": "Li24 Ni24 P24 O96\n1.0\n4.821561 -8.351188 0.000000\n4.821561 8.351188 0.000000\n0.000000 0.000000 22.667054\nLi Ni P O\n24 24 24 96\ndirect\n0.101260 0.817399 0.277879 Li\n0.091749 0.758973 0.919471 Li\n0.130151 0.759406 0.596081 Li\n0.307634 0.665165 0.754115 Li\n0.334835 0.642469 0.087449 Li\n0.357531 0.692366 0.420782 Li\n0.182601 0.283861 0.611212 Li\n0.240594 0.370745 0.929414 Li\n0.241027 0.332776 0.252805 Li\n0.629255 0.869849 0.262748 Li\n0.667224 0.908251 0.586138 Li\n0.283861 0.101260 0.444545 Li\n0.716139 0.898740 0.944545 Li\n0.332776 0.091749 0.086138 Li\n0.370745 0.130151 0.762748 Li\n0.758973 0.667224 0.752805 Li\n0.759406 0.629255 0.429414 Li\n0.817399 0.716139 0.111212 Li\n0.642469 0.307634 0.920782 Li\n0.665165 0.357531 0.587449 Li\n0.692366 0.334835 0.254115 Li\n0.869849 0.240594 0.096081 Li\n0.908251 0.241027 0.419471 Li\n0.898740 0.182601 0.777879 Li\n0.992745 0.023186 0.713605 Ni\n0.021365 0.565932 0.045489 Ni\n0.051029 0.462776 0.192433 Ni\n0.057518 0.497884 0.851539 Ni\n0.411747 0.948971 0.859100 Ni\n0.440366 0.942482 0.518205 Ni\n0.976814 0.969560 0.046939 Ni\n0.969560 0.992745 0.880272 Ni\n0.544567 0.978635 0.712156 Ni\n0.434068 0.455433 0.378822 Ni\n0.502116 0.559634 0.184872 Ni\n0.537224 0.588253 0.525767 Ni\n0.462776 0.411747 0.025767 Ni\n0.497884 0.440366 0.684872 Ni\n0.565932 0.544567 0.878822 Ni\n0.455433 0.021365 0.212156 Ni\n0.030440 0.007255 0.380272 Ni\n0.023186 0.030440 0.546939 Ni\n0.559634 0.057518 0.018205 Ni\n0.588253 0.051029 0.359100 Ni\n0.942482 0.502116 0.351539 Ni\n0.948971 0.537224 0.692433 Ni\n0.978635 0.434068 0.545489 Ni\n0.007255 0.976814 0.213605 Ni\n0.089707 0.791707 0.788135 P\n0.082381 0.754076 0.468844 P\n0.139861 0.793483 0.137587 P\n0.288382 0.651122 0.292224 P\n0.362741 0.711618 0.958891 P\n0.348878 0.637259 0.625557 P\n0.206517 0.346378 0.470921 P\n0.208293 0.298000 0.121468 P\n0.245924 0.328304 0.802178 P\n0.653622 0.860139 0.804254 P\n0.671696 0.917619 0.135511 P\n0.702000 0.910293 0.454802 P\n0.298000 0.089707 0.954802 P\n0.328304 0.082381 0.635511 P\n0.346378 0.139861 0.304254 P\n0.754076 0.671696 0.302178 P\n0.791707 0.702000 0.621468 P\n0.793483 0.653622 0.970921 P\n0.651122 0.362741 0.125557 P\n0.637259 0.288382 0.458891 P\n0.711618 0.348878 0.792224 P\n0.860139 0.206517 0.637587 P\n0.917619 0.245924 0.968844 P\n0.910293 0.208293 0.288135 P\n0.050408 0.794533 0.080381 O\n0.078581 0.917220 0.474032 O\n0.011823 0.679154 0.841571 O\n0.127464 0.972640 0.930519 O\n0.036894 0.790443 0.190649 O\n0.014116 0.655776 0.525451 O\n0.243725 0.942823 0.807999 O\n0.126177 0.646431 0.301209 O\n0.122160 0.694130 0.741321 O\n0.313214 0.974985 0.581890 O\n0.314947 0.931345 0.139765 O\n0.145174 0.633178 0.132914 O\n0.259852 0.797002 0.460863 O\n0.172439 0.587552 0.611812 O\n0.068655 0.383603 0.473099 O\n0.274693 0.732079 0.903672 O\n0.025015 0.338229 0.915223 O\n0.057177 0.300902 0.141332 O\n0.027360 0.154824 0.263852 O\n0.082780 0.161361 0.807366 O\n0.254869 0.669081 0.013493 O\n0.267921 0.542613 0.237005 O\n0.330919 0.585788 0.346826 O\n0.202998 0.462851 0.794197 O\n0.414212 0.745131 0.680159 O\n0.415113 0.827561 0.278478 O\n0.488003 0.854826 0.799581 O\n0.305870 0.428031 0.074654 O\n0.353569 0.479746 0.634543 O\n0.366822 0.511997 0.466247 O\n0.209557 0.246451 0.523982 O\n0.412448 0.584887 0.945145 O\n0.457387 0.725307 0.570339 O\n0.520254 0.873823 0.967876 O\n0.571969 0.877840 0.407987 O\n0.154824 0.127464 0.097185 O\n0.205467 0.255875 0.413715 O\n0.320846 0.332669 0.174905 O\n0.161361 0.078581 0.640699 O\n0.344224 0.358340 0.858784 O\n0.537149 0.740148 0.127530 O\n0.300902 0.243725 0.974665 O\n0.641660 0.985884 0.192118 O\n0.338229 0.313214 0.748556 O\n0.383603 0.314947 0.306432 O\n0.667331 0.988177 0.508238 O\n0.753549 0.963106 0.857316 O\n0.255875 0.050408 0.247048 O\n0.744125 0.949592 0.747048 O\n0.246451 0.036894 0.357316 O\n0.332669 0.011823 0.008238 O\n0.616397 0.685053 0.806432 O\n0.661771 0.686786 0.248556 O\n0.358340 0.014116 0.692118 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O\n0.877840 0.305870 0.241321 O\n0.873823 0.353569 0.801209 O\n0.756275 0.057177 0.307999 O\n0.985884 0.344224 0.025451 O\n0.963106 0.209557 0.690649 O\n0.872536 0.027360 0.430519 O\n0.988177 0.320846 0.341571 O\n0.921419 0.082780 0.974032 O\n0.949592 0.205467 0.580381 O\n",
"nsites": 168,
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"elements": [
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"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.5063919483276216,
"density_atomic": 0.09203399636371562,
"volume": 1825.4124197331278,
"volume_molar": 6.543387224217319,
"formula_full": "Li24 Ni24 P24 O96",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -1167.93214716,
"energy_per_atom": -6.951977066428572,
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"energy_uncorrected": -1040.99614716,
"band_gap": 2.5716,
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"is_magnetic": true,
"total_magnetization": 48.0000068,
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"updated_at": "2021-11-28T01:39:12.357000Z",
"spacegroup": 169
},
{
"id": "mp-23274",
"created_at": "2022-09-04T14:48:28.933427Z",
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"updated_at": "2021-11-28T01:39:42.020000Z",
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{
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{
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N\n0.281822 0.103802 0.398284 N\n0.281807 0.294485 0.896196 N\n0.281779 0.601708 0.705512 N\n0.718178 0.705518 0.601716 N\n0.718193 0.398290 0.103804 N\n0.718221 0.896197 0.294488 N\n0.781822 0.896198 0.601716 N\n0.781807 0.705514 0.103804 N\n0.781779 0.398292 0.294488 N\n0.218178 0.294482 0.398284 N\n0.218193 0.601710 0.896196 N\n0.218221 0.103803 0.705512 N\n0.279477 0.439166 0.064476 N\n0.279458 0.625314 0.560831 N\n0.279507 0.935516 0.374673 N\n0.720523 0.374690 0.935524 N\n0.720542 0.064484 0.439169 N\n0.720493 0.560843 0.625327 N\n0.779477 0.560834 0.935524 N\n0.779458 0.374686 0.439170 N\n0.779508 0.064484 0.625327 N\n0.220523 0.625310 0.064476 N\n0.220542 0.935516 0.560830 N\n0.220492 0.439157 0.374673 N\n0.750000 0.559496 0.118992 N\n0.750017 0.559495 0.440505 N\n0.749983 0.881010 0.440505 N\n0.250000 0.440504 0.881008 N\n0.249983 0.118990 0.559495 N\n0.250017 0.440505 0.559495 N\n0.750000 0.225962 0.451923 N\n0.749973 0.225955 0.774057 N\n0.750027 0.548102 0.774057 N\n0.250000 0.774039 0.548077 N\n0.250027 0.451898 0.225943 N\n0.249973 0.774045 0.225943 N\n0.750000 0.893203 0.786406 N\n0.749972 0.893204 0.106807 N\n0.750029 0.213603 0.106807 N\n0.250000 0.106797 0.213594 N\n0.250028 0.786397 0.893193 N\n0.249971 0.106796 0.893193 N\n",
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"elements": [
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"chemical_system": "Cd-N-P",
"density": 4.623972221248022,
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"updated_at": "2021-11-28T01:38:29.796000Z",
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},
{
"id": "mp-850005",
"created_at": "2022-09-04T14:48:09.593527Z",
"structure_string": "Li24 Mn24 P24 O96\n1.0\n4.942667 -8.560951 0.000000\n4.942667 8.560951 0.000000\n0.000000 0.000000 22.482066\nLi Mn P O\n24 24 24 96\ndirect\n0.148712 0.831570 0.678784 Li\n0.183879 0.880000 0.010562 Li\n0.179825 0.790470 0.375697 Li\n0.120000 0.303880 0.677229 Li\n0.330768 0.675974 0.818960 Li\n0.324026 0.654793 0.485626 Li\n0.345207 0.669232 0.152293 Li\n0.168430 0.317142 0.345451 Li\n0.209530 0.389356 0.042363 Li\n0.610644 0.820175 0.709030 Li\n0.303880 0.183879 0.843896 Li\n0.317142 0.148712 0.512117 Li\n0.682858 0.851288 0.012117 Li\n0.696120 0.816121 0.343896 Li\n0.389356 0.179825 0.209030 Li\n0.790470 0.610644 0.542363 Li\n0.831570 0.682858 0.845451 Li\n0.654793 0.330768 0.652293 Li\n0.675974 0.345207 0.985626 Li\n0.669232 0.324026 0.318960 Li\n0.880000 0.696120 0.177229 Li\n0.820175 0.209530 0.875697 Li\n0.816121 0.120000 0.510562 Li\n0.851288 0.168430 0.178784 Li\n0.005070 0.962456 0.419940 Mn\n0.051635 0.552804 0.913090 Mn\n0.040286 0.506873 0.251500 Mn\n0.020065 0.482091 0.590154 Mn\n0.462026 0.979935 0.923488 Mn\n0.466587 0.959714 0.584833 Mn\n0.037544 0.042614 0.086606 Mn\n0.501169 0.948365 0.246423 Mn\n0.042614 0.005070 0.253273 Mn\n0.447196 0.498831 0.579756 Mn\n0.493127 0.533413 0.918166 Mn\n0.517909 0.537974 0.256821 Mn\n0.482091 0.462026 0.756821 Mn\n0.506873 0.466587 0.418166 Mn\n0.552804 0.501169 0.079756 Mn\n0.957386 0.994930 0.753273 Mn\n0.498831 0.051635 0.746423 Mn\n0.962456 0.957386 0.586606 Mn\n0.533413 0.040286 0.084833 Mn\n0.537974 0.020065 0.423488 Mn\n0.979935 0.517909 0.090154 Mn\n0.959714 0.493127 0.751500 Mn\n0.948365 0.447196 0.413090 Mn\n0.994930 0.037544 0.919940 Mn\n0.169692 0.857152 0.814757 P\n0.127976 0.776113 0.506957 P\n0.213350 0.879961 0.146751 P\n0.120039 0.333389 0.813418 P\n0.326091 0.689424 0.012119 P\n0.142848 0.312540 0.481423 P\n0.310576 0.636667 0.678786 P\n0.363333 0.673909 0.345453 P\n0.223887 0.351863 0.173623 P\n0.648137 0.872024 0.840290 P\n0.333389 0.213350 0.980084 P\n0.312540 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"formula_full": "Li24 Mn24 P24 O96",
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"updated_at": "2021-11-28T01:38:32.075000Z",
"spacegroup": 170
},
{
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"updated_at": "2021-11-28T01:38:31.170000Z",
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},
{
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H\n0.716107 0.622345 0.130488 H\n0.369608 0.002689 0.861789 H\n0.630392 0.997311 0.138211 H\n0.241439 0.015931 0.805791 H\n0.758561 0.984069 0.194209 H\n0.425701 0.176796 0.839754 H\n0.574299 0.823204 0.160246 H\n0.645391 0.934829 0.909595 H\n0.354609 0.065171 0.090405 H\n0.804763 0.088830 0.886639 H\n0.195237 0.911170 0.113361 H\n0.625554 0.960858 0.836948 H\n0.374446 0.039142 0.163052 H\n0.779180 0.871970 0.739333 H\n0.220820 0.128030 0.260667 H\n0.973755 0.008664 0.777472 H\n0.026245 0.991336 0.222528 H\n0.935283 0.816571 0.750197 H\n0.064717 0.183429 0.249803 H\n0.541956 0.641165 0.788470 H\n0.458044 0.358835 0.211530 H\n0.669787 0.554938 0.799490 H\n0.330213 0.445062 0.200510 H\n0.573247 0.605010 0.859137 H\n0.426753 0.394990 0.140863 H\n0.295843 0.882774 0.949364 H\n0.704157 0.117226 0.050636 H\n0.161951 0.796305 0.999736 H\n0.838049 0.203695 0.000264 H\n0.233737 0.687884 0.950427 H\n0.766263 0.312116 0.049573 H\n0.173136 0.736184 0.810568 H\n0.826864 0.263816 0.189432 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H\n0.869856 0.466669 0.646919 H\n0.321232 0.084894 0.385344 H\n0.678768 0.915106 0.614656 H\n0.115937 0.947644 0.358787 H\n0.884063 0.052356 0.641213 H\n0.199272 0.972516 0.432732 H\n0.800728 0.027484 0.567268 H\n0.376573 0.898811 0.264713 H\n0.623427 0.101189 0.735287 H\n0.315832 0.701134 0.256542 H\n0.684168 0.298866 0.743458 H\n0.166142 0.767162 0.254604 H\n0.833858 0.232838 0.745396 H\n0.768354 0.722207 0.309121 H\n0.231646 0.277793 0.690879 H\n0.619128 0.757239 0.272970 H\n0.380872 0.242761 0.727030 H\n0.788163 0.910191 0.321037 H\n0.211837 0.089809 0.678963 H\n0.511689 0.478738 0.348979 H\n0.488311 0.521262 0.651021 H\n0.372818 0.501407 0.396492 H\n0.627182 0.498593 0.603508 H\n0.347562 0.504874 0.320144 H\n0.652438 0.495126 0.679856 H\n0.667870 0.740460 0.482762 H\n0.332130 0.259540 0.517238 H\n0.795646 0.716895 0.431554 H\n0.204354 0.283105 0.568446 H\n0.817381 0.902634 0.460744 H\n0.182619 0.097366 0.539256 H\n0.378301 0.257823 0.974837 C\n0.621699 0.742177 0.025163 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C\n0.271621 0.217384 0.554799 C\n0.064356 0.007334 0.935135 N\n0.935644 0.992666 0.064865 N\n0.949491 0.852494 0.898135 N\n0.050509 0.147506 0.101865 N\n0.567812 0.017324 0.435811 N\n0.432188 0.982676 0.564189 N\n0.474432 0.857174 0.399036 N\n0.525568 0.142826 0.600964 N\n",
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"elements": [
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],
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"volume_molar": 6.712839236006039,
"formula_full": "Li4 Si12 H108 C36 N8",
"formula_reduced": "LiSi3H27C9N2",
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"energy": -877.44255189,
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"updated_at": "2021-11-28T01:34:29.911000Z",
"spacegroup": 2
},
{
"id": "mp-849804",
"created_at": "2022-09-04T14:47:29.650972Z",
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0.812637 P\n0.967162 0.601722 0.061749 P\n0.968898 0.595590 0.312957 P\n0.970700 0.602290 0.562565 P\n0.970703 0.602287 0.812637 P\n0.000000 0.000000 0.111180 Br\n0.000000 0.000000 0.236924 Br\n0.264995 0.913076 0.144643 O\n0.268149 0.910279 0.230819 O\n0.262216 0.918917 0.394998 O\n0.261533 0.919647 0.644882 O\n0.262118 0.918234 0.730538 O\n0.262263 0.917606 0.480587 O\n0.261113 0.918908 0.894723 O\n0.261421 0.917547 0.980326 O\n0.147146 0.667904 0.062795 O\n0.149425 0.668798 0.312878 O\n0.150847 0.670824 0.562818 O\n0.150853 0.670747 0.812857 O\n0.123240 0.588293 0.186537 O\n0.117105 0.580639 0.437615 O\n0.117318 0.579919 0.687496 O\n0.116654 0.579628 0.937642 O\n0.086924 0.351919 0.144643 O\n0.081083 0.343299 0.394998 O\n0.089721 0.357871 0.230819 O\n0.080353 0.341886 0.644882 O\n0.082394 0.344657 0.480587 O\n0.081092 0.342205 0.894723 O\n0.081766 0.343884 0.730538 O\n0.082453 0.343874 0.980326 O\n0.463534 0.882895 0.437615 O\n0.465053 0.876760 0.186537 O\n0.462973 0.883346 0.937642 O\n0.462601 0.882682 0.687496 O\n0.332096 0.479243 0.062795 O\n0.331202 0.480627 0.312878 O\n0.329176 0.480023 0.562818 O\n0.329253 0.480106 0.812857 O\n0.520757 0.852854 0.062795 O\n0.519373 0.850575 0.312878 O\n0.519894 0.849147 0.812857 O\n0.519977 0.849153 0.562818 O\n0.411707 0.534947 0.186537 O\n0.419361 0.536466 0.437615 O\n0.420081 0.537399 0.687496 O\n0.420372 0.537027 0.937642 O\n0.365879 0.270795 0.106451 O\n0.325342 0.249763 0.021351 O\n0.347516 0.264328 0.355171 O\n0.357426 0.270366 0.269319 O\n0.341925 0.261637 0.519816 O\n0.343827 0.262030 0.605488 O\n0.341923 0.261675 0.769865 O\n0.343837 0.262042 0.855545 O\n0.648081 0.735005 0.144643 O\n0.642129 0.731851 0.230819 O\n0.656701 0.737784 0.394998 O\n0.655343 0.737737 0.480587 O\n0.658114 0.738467 0.644882 O\n0.656116 0.737882 0.730538 O\n0.657795 0.738887 0.894723 O\n0.656126 0.738579 0.980326 O\n0.579380 0.458967 0.056355 O\n0.586214 0.469644 0.314209 O\n0.579897 0.462628 0.562484 O\n0.579885 0.462596 0.812473 O\n0.482802 0.145006 0.187277 O\n0.479802 0.150599 0.438003 O\n0.480032 0.150821 0.687806 O\n0.478760 0.150592 0.937398 O\n0.662204 0.517198 0.187277 O\n0.670797 0.520198 0.438003 O\n0.670790 0.519968 0.687806 O\n0.671832 0.521240 0.937398 O\n0.541033 0.120413 0.056355 O\n0.530356 0.116569 0.314209 O\n0.537404 0.117289 0.812473 O\n0.537372 0.117269 0.562484 O\n0.924421 0.674658 0.021351 O\n0.912940 0.642574 0.269319 O\n0.904917 0.634121 0.106451 O\n0.919752 0.658077 0.769865 O\n0.916812 0.652484 0.355171 O\n0.919712 0.658075 0.519816 O\n0.918202 0.656173 0.605488 O\n0.918206 0.656163 0.855545 O\n0.879587 0.420620 0.056355 O\n0.883431 0.413786 0.314209 O\n0.882731 0.420103 0.562484 O\n0.882711 0.420115 0.812473 O\n0.854994 0.337796 0.187277 O\n0.849401 0.329203 0.438003 O\n0.849408 0.328168 0.937398 O\n0.849179 0.329210 0.687806 O\n0.750237 0.075579 0.021351 O\n0.729205 0.095083 0.106451 O\n0.729634 0.087060 0.269319 O\n0.738363 0.080288 0.519816 O\n0.735672 0.083188 0.355171 O\n0.737970 0.081798 0.605488 O\n0.738325 0.080248 0.769865 O\n0.737958 0.081794 0.855545 O\n0.000000 0.000000 0.442446 F\n0.000000 0.000000 0.337785 F\n0.000000 0.000000 0.563477 F\n0.000000 0.000000 0.688264 F\n0.000000 0.000000 0.813361 F\n0.000000 0.000000 0.939646 F\n",
"nsites": 168,
"nelements": 5,
"elements": [
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"P",
"Br",
"O",
"F"
],
"chemical_system": "Br-F-O-P-Sr",
"density": 4.021200623473035,
"density_atomic": 0.06715726935314946,
"volume": 2501.5906932809403,
"volume_molar": 8.96722099931179,
"formula_full": "Sr40 P24 Br2 O96 F6",
"formula_reduced": "Sr20P12Br(O16F)3",
"formula_anonymous": "AB3C12D20E48",
"energy": -1256.84533233,
"energy_per_atom": -7.48122221625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1187.05333233,
"band_gap": 4.5981,
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"is_magnetic": false,
"total_magnetization": 0.0001708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.905000Z",
"spacegroup": 143
},
{
"id": "mp-605088",
"created_at": "2022-09-04T14:42:09.599538Z",
"structure_string": "Ga6 H114 C48\n1.0\n17.462374 -5.193423 0.000000\n17.462374 5.193423 0.000000\n15.917817 0.000000 8.861674\nGa H C\n6 114 48\ndirect\n0.059537 0.250000 0.440463 Ga\n0.250000 0.440463 0.059537 Ga\n0.940463 0.750000 0.559537 Ga\n0.440463 0.059537 0.250000 Ga\n0.559537 0.940463 0.750000 Ga\n0.750000 0.559537 0.940463 Ga\n0.329762 0.427322 0.175174 H\n0.207498 0.769344 0.821807 H\n0.321807 0.269344 0.707498 H\n0.221163 0.519487 0.442283 H\n0.792502 0.230656 0.178193 H\n0.792693 0.861098 0.431293 H\n0.927322 0.829762 0.675174 H\n0.998476 0.934778 0.232915 H\n0.934778 0.232915 0.998476 H\n0.477405 0.618116 0.822677 H\n0.427322 0.175174 0.329762 H\n0.977405 0.322677 0.118116 H\n0.881703 0.205034 0.813036 H\n0.821807 0.207498 0.769344 H\n0.250000 0.113022 0.386978 H\n0.931293 0.361098 0.292693 H\n0.232915 0.998476 0.934778 H\n0.750000 0.886978 0.613022 H\n0.730656 0.292502 0.678193 H\n0.075180 0.967812 0.580028 H\n0.019487 0.721163 0.942283 H\n0.670238 0.572678 0.824826 H\n0.177323 0.522595 0.381884 H\n0.292693 0.931293 0.361098 H\n0.572678 0.824826 0.670238 H\n0.313036 0.705034 0.381703 H\n0.032188 0.419972 0.924820 H\n0.442283 0.221163 0.519487 H\n0.077321 0.280031 0.618621 H\n0.324826 0.072678 0.170238 H\n0.278837 0.057717 0.980513 H\n0.686964 0.294966 0.618297 H\n0.822677 0.477405 0.618116 H\n0.577321 0.118621 0.780031 H\n0.829762 0.675174 0.927322 H\n0.219969 0.422679 0.881379 H\n0.677323 0.881884 0.022595 H\n0.980513 0.278837 0.057717 H\n0.618116 0.822677 0.477405 H\n0.575180 0.080028 0.467812 H\n0.292502 0.678193 0.730656 H\n0.501524 0.267085 0.565222 H\n0.881884 0.022595 0.677323 H\n0.942283 0.019487 0.721163 H\n0.280031 0.618621 0.077321 H\n0.118116 0.977405 0.322677 H\n0.707307 0.068707 0.638902 H\n0.886978 0.613022 0.750000 H\n0.178193 0.792502 0.230656 H\n0.138902 0.568707 0.207307 H\n0.967812 0.580028 0.075180 H\n0.580028 0.075180 0.967812 H\n0.924820 0.032188 0.419972 H\n0.001524 0.065222 0.767085 H\n0.422679 0.881379 0.219969 H\n0.794966 0.186964 0.118297 H\n0.467812 0.575180 0.080028 H\n0.434778 0.498476 0.732915 H\n0.557717 0.778837 0.480513 H\n0.080028 0.467812 0.575180 H\n0.065222 0.767085 0.001524 H\n0.618297 0.686964 0.294966 H\n0.675174 0.927322 0.829762 H\n0.322677 0.118116 0.977405 H\n0.186964 0.118297 0.794966 H\n0.207307 0.138902 0.568707 H\n0.113022 0.386978 0.250000 H\n0.419972 0.924820 0.032188 H\n0.769344 0.821807 0.207498 H\n0.613022 0.750000 0.886978 H\n0.381884 0.177323 0.522595 H\n0.568707 0.207307 0.138902 H\n0.705034 0.381703 0.313036 H\n0.780031 0.577321 0.118621 H\n0.431293 0.792693 0.861098 H\n0.381703 0.313036 0.705034 H\n0.175174 0.329762 0.427322 H\n0.721163 0.942283 0.019487 H\n0.205034 0.813036 0.881703 H\n0.022595 0.677323 0.881884 H\n0.707498 0.321807 0.269344 H\n0.498476 0.732915 0.434778 H\n0.618621 0.077321 0.280031 H\n0.294966 0.618297 0.686964 H\n0.068707 0.638902 0.707307 H\n0.922679 0.719969 0.381379 H\n0.813036 0.881703 0.205034 H\n0.057717 0.980513 0.278837 H\n0.381379 0.922679 0.719969 H\n0.269344 0.707498 0.321807 H\n0.230656 0.178193 0.792502 H\n0.480513 0.557717 0.778837 H\n0.386978 0.250000 0.113022 H\n0.732915 0.434778 0.498476 H\n0.519487 0.442283 0.221163 H\n0.767085 0.001524 0.065222 H\n0.919972 0.532188 0.424820 H\n0.565222 0.501524 0.267085 H\n0.678193 0.730656 0.292502 H\n0.824826 0.670238 0.572678 H\n0.118621 0.780031 0.577321 H\n0.719969 0.381379 0.922679 H\n0.118297 0.794966 0.186964 H\n0.072678 0.170238 0.324826 H\n0.361098 0.292693 0.931293 H\n0.638902 0.707307 0.068707 H\n0.267085 0.565222 0.501524 H\n0.881379 0.219969 0.422679 H\n0.170238 0.324826 0.072678 H\n0.861098 0.431293 0.792693 H\n0.532188 0.424820 0.919972 H\n0.778837 0.480513 0.557717 H\n0.522595 0.381884 0.177323 H\n0.424820 0.919972 0.532188 H\n0.927422 0.211637 0.507867 C\n0.314602 0.579370 0.760970 C\n0.427422 0.007867 0.711637 C\n0.372209 0.040602 0.953712 C\n0.814602 0.260970 0.079370 C\n0.257402 0.544002 0.121079 C\n0.955998 0.242598 0.378921 C\n0.260970 0.079370 0.814602 C\n0.711637 0.427422 0.007867 C\n0.992133 0.288363 0.572578 C\n0.288363 0.572578 0.992133 C\n0.455998 0.878921 0.742598 C\n0.544002 0.121079 0.257402 C\n0.953712 0.372209 0.040602 C\n0.378921 0.955998 0.242598 C\n0.872209 0.453712 0.540602 C\n0.788363 0.492133 0.072578 C\n0.959398 0.046288 0.627791 C\n0.878921 0.742598 0.455998 C\n0.239030 0.685398 0.420630 C\n0.211637 0.507867 0.927422 C\n0.760970 0.314602 0.579370 C\n0.540602 0.872209 0.453712 C\n0.046288 0.627791 0.959398 C\n0.459398 0.127791 0.546288 C\n0.579370 0.760970 0.314602 C\n0.546288 0.459398 0.127791 C\n0.044002 0.757402 0.621079 C\n0.185398 0.739030 0.920630 C\n0.127791 0.546288 0.459398 C\n0.685398 0.420630 0.239030 C\n0.007867 0.711637 0.427422 C\n0.920630 0.185398 0.739030 C\n0.742598 0.455998 0.878921 C\n0.621079 0.044002 0.757402 C\n0.507867 0.927422 0.211637 C\n0.453712 0.540602 0.872209 C\n0.739030 0.920630 0.185398 C\n0.627791 0.959398 0.046288 C\n0.420630 0.239030 0.685398 C\n0.040602 0.953712 0.372209 C\n0.079370 0.814602 0.260970 C\n0.121079 0.257402 0.544002 C\n0.572578 0.992133 0.288363 C\n0.757402 0.621079 0.044002 C\n0.242598 0.378921 0.955998 C\n0.492133 0.072578 0.788363 C\n0.072578 0.788363 0.492133 C\n",
"nsites": 168,
"nelements": 3,
"elements": [
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"H",
"C"
],
"chemical_system": "C-Ga-H",
"density": 1.1465002379921703,
"density_atomic": 0.10452171674514728,
"volume": 1607.3214756855768,
"volume_molar": 5.761616769731822,
"formula_full": "Ga6 H114 C48",
"formula_reduced": "GaH19C8",
"formula_anonymous": "AB8C19",
"energy": -868.6775018,
"energy_per_atom": -5.17069941547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -868.6775018,
"band_gap": 3.4711,
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"total_magnetization": 0.0001372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.940000Z",
"spacegroup": 167
}
]
}