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{
"id": "mp-760247",
"created_at": "2022-09-04T14:39:40.019462Z",
"structure_string": "Na4 Fe2 O6\n1.0\n2.682596 4.655496 -0.006116\n-2.682438 4.655405 0.006293\n-1.831658 0.000073 5.477897\nNa Fe O\n4 2 6\ndirect\n0.158606 0.158588 0.500005 Na\n0.841394 0.841388 0.499996 Na\n0.500003 0.499995 0.500001 Na\n0.000003 0.999998 0.999999 Na\n0.666590 0.666629 0.999990 Fe\n0.333392 0.333419 0.000012 Fe\n0.307981 0.692012 0.794988 O\n0.072038 0.549391 0.202410 O\n0.450611 0.927966 0.202403 O\n0.927962 0.450602 0.797603 O\n0.549398 0.072034 0.797586 O\n0.692022 0.307978 0.205008 O\n",
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{
"id": "mp-1202369",
"created_at": "2022-09-04T14:42:02.323060Z",
"structure_string": "Pr2 H32 C4 N22 O34\n1.0\n5.536496 4.639839 0.000000\n5.536496 -4.639839 0.000000\n1.920656 0.000000 -20.844453\nPr H C N O\n2 32 4 22 34\ndirect\n0.639235 0.360765 0.750000 Pr\n0.360765 0.639235 0.250000 Pr\n0.174699 0.329012 0.087940 H\n0.670988 0.825301 0.412060 H\n0.825301 0.670988 0.912060 H\n0.329012 0.174699 0.587940 H\n0.216291 0.084320 0.082716 H\n0.915680 0.783709 0.417284 H\n0.783709 0.915680 0.917284 H\n0.084320 0.216291 0.582716 H\n0.209086 0.526669 0.998118 H\n0.473331 0.790914 0.501882 H\n0.790914 0.473331 0.001882 H\n0.526669 0.209086 0.498118 H\n0.277115 0.434511 0.922916 H\n0.565489 0.722885 0.577084 H\n0.722885 0.565489 0.077084 H\n0.434511 0.277115 0.422916 H\n0.317224 0.103008 0.914062 H\n0.896992 0.682776 0.585938 H\n0.682776 0.896992 0.085938 H\n0.103008 0.317224 0.414062 H\n0.278617 0.959129 0.982139 H\n0.040871 0.721383 0.517861 H\n0.721383 0.040871 0.017861 H\n0.959129 0.278617 0.482139 H\n0.448136 0.995506 0.780873 H\n0.004494 0.551864 0.719127 H\n0.551864 0.004494 0.219127 H\n0.995506 0.448136 0.280873 H\n0.278296 0.160549 0.768863 H\n0.839451 0.721704 0.731137 H\n0.721704 0.839451 0.231137 H\n0.160549 0.278296 0.268863 H\n0.239273 0.240120 0.997441 C\n0.759880 0.760727 0.502559 C\n0.760727 0.759880 0.002559 C\n0.240120 0.239273 0.497441 C\n0.405765 0.655518 0.838063 N\n0.344482 0.594235 0.661937 N\n0.594235 0.344482 0.161937 N\n0.655518 0.405765 0.338063 N\n0.193330 0.215791 0.060216 N\n0.784209 0.806670 0.439784 N\n0.806670 0.784209 0.939784 N\n0.215791 0.193330 0.560216 N\n0.233699 0.413403 0.970165 N\n0.586597 0.766301 0.529835 N\n0.766301 0.586597 0.029835 N\n0.413403 0.233699 0.470165 N\n0.970231 0.029769 0.750000 N\n0.029769 0.970231 0.250000 N\n0.765937 0.285962 0.892958 N\n0.714038 0.234063 0.607042 N\n0.234063 0.714038 0.107042 N\n0.285962 0.765937 0.392958 N\n0.288675 0.089455 0.962090 N\n0.910545 0.711325 0.537910 N\n0.711325 0.910545 0.037910 N\n0.089455 0.288675 0.462090 N\n0.992605 0.197496 0.760631 O\n0.802504 0.007395 0.739369 O\n0.007395 0.802504 0.239369 O\n0.197496 0.992605 0.260631 O\n0.103446 0.896554 0.750000 O\n0.896554 0.103446 0.250000 O\n0.784677 0.439515 0.861516 O\n0.560485 0.215323 0.638484 O\n0.215323 0.560485 0.138484 O\n0.439515 0.784677 0.361516 O\n0.708488 0.159774 0.863625 O\n0.840226 0.291512 0.636375 O\n0.291512 0.840226 0.136375 O\n0.159774 0.708488 0.363625 O\n0.801765 0.258311 0.951087 O\n0.741689 0.198235 0.548913 O\n0.198235 0.741689 0.048913 O\n0.258311 0.801765 0.451087 O\n0.394993 0.478339 0.842186 O\n0.521661 0.605007 0.657814 O\n0.605007 0.521661 0.157814 O\n0.478339 0.394993 0.342186 O\n0.509308 0.710914 0.790996 O\n0.289086 0.490692 0.709004 O\n0.490692 0.289086 0.209004 O\n0.710914 0.509308 0.290996 O\n0.321163 0.762865 0.877974 O\n0.237135 0.678837 0.622026 O\n0.678837 0.237135 0.122026 O\n0.762865 0.321163 0.377974 O\n0.411336 0.133394 0.779136 O\n0.866606 0.588664 0.720864 O\n0.588664 0.866606 0.220864 O\n0.133394 0.411336 0.279136 O\n",
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"formula_full": "Pr2 H32 C4 N22 O34",
"formula_reduced": "PrH16C2N11O17",
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"energy": -592.49282391,
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"spacegroup": 15
},
{
"id": "mp-1030841",
"created_at": "2022-09-04T14:43:23.345842Z",
"structure_string": "Sr1 Mg6 Si1 O8\n1.0\n8.718898 0.000000 0.000000\n0.000000 4.572341 0.000000\n0.000000 0.000000 4.572341\nSr Mg Si O\n1 6 1 8\ndirect\n0.500000 0.000000 -0.000000 Sr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.240485 -0.000000 0.500000 Mg\n0.759515 0.000000 0.500000 Mg\n0.240485 0.500000 -0.000000 Mg\n0.759515 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Si\n0.228707 0.000000 0.000000 O\n0.771293 -0.000000 -0.000000 O\n0.248607 0.500000 0.500000 O\n0.751393 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",
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"elements": [
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"chemical_system": "Mg-O-Si-Sr",
"density": 3.548558486305368,
"density_atomic": 0.08777708645612146,
"volume": 182.27991661580356,
"volume_molar": 6.86072072238395,
"formula_full": "Sr1 Mg6 Si1 O8",
"formula_reduced": "SrMg6SiO8",
"formula_anonymous": "ABC6D8",
"energy": -97.33677081,
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"spacegroup": 123
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{
"id": "mp-554815",
"created_at": "2022-09-04T14:46:14.535758Z",
"structure_string": "La2 Sc6 B8 O24\n1.0\n4.969704 3.904747 0.000000\n-4.969704 3.904747 0.000000\n0.000000 3.265441 11.741546\nLa Sc B O\n2 6 8 24\ndirect\n0.820116 0.748806 0.255848 La\n0.748806 0.820116 0.755848 La\n0.213966 0.364422 0.755833 Sc\n0.093867 0.590254 0.979750 Sc\n0.496809 0.994305 0.030322 Sc\n0.364422 0.213966 0.255833 Sc\n0.590254 0.093867 0.479750 Sc\n0.994305 0.496809 0.530322 Sc\n0.283649 0.896810 0.731581 B\n0.062389 0.015955 0.504857 B\n0.896810 0.283649 0.231581 B\n0.573216 0.520107 0.005520 B\n0.015955 0.062389 0.004857 B\n0.689490 0.297043 0.779814 B\n0.520107 0.573216 0.505520 B\n0.297043 0.689490 0.279814 B\n0.786777 0.599412 0.938304 O\n0.429432 0.546502 0.266772 O\n0.307589 0.497702 0.574086 O\n0.924063 0.157191 0.510162 O\n0.661385 0.435105 0.498789 O\n0.233177 0.684260 0.799395 O\n0.599412 0.786777 0.438304 O\n0.684260 0.233177 0.299395 O\n0.028006 0.139672 0.248255 O\n0.482762 0.968383 0.652509 O\n0.497702 0.307589 0.074086 O\n0.275914 0.088209 0.437075 O\n0.979822 0.802565 0.572002 O\n0.096888 0.630934 0.357374 O\n0.802565 0.979822 0.072002 O\n0.435105 0.661385 0.998789 O\n0.546502 0.429432 0.766772 O\n0.901640 0.367007 0.710853 O\n0.157191 0.924063 0.010162 O\n0.367007 0.901640 0.210853 O\n0.088209 0.275914 0.937075 O\n0.968383 0.482762 0.152509 O\n0.630934 0.096888 0.857374 O\n0.139672 0.028006 0.748255 O\n",
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{
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"structure_string": "Ce1 Hf1 Mg6 O8\n1.0\n9.056713 -0.000000 0.000000\n-0.000000 4.486187 0.000000\n0.000000 0.000000 4.486187\nCe Hf Mg O\n1 1 6 8\ndirect\n0.000000 0.000000 -0.000000 Ce\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.270472 -0.000000 0.500000 Mg\n0.729528 0.000000 0.500000 Mg\n0.270472 0.500000 -0.000000 Mg\n0.729528 0.500000 0.000000 Mg\n0.273304 0.000000 0.000000 O\n0.726696 -0.000000 -0.000000 O\n0.263787 0.500000 0.500000 O\n0.736213 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",
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"spacegroup": 123
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{
"id": "mp-1031096",
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"structure_string": "Ce1 Mg6 B1 O8\n1.0\n9.146926 0.000000 0.000000\n0.000000 4.463998 0.000000\n0.000000 0.000000 4.463998\nCe Mg B O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.281311 0.000000 0.500000 Mg\n0.718689 0.000000 0.500000 Mg\n0.281311 0.500000 0.000000 Mg\n0.718689 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 B\n0.250203 0.000000 0.000000 O\n0.749797 0.000000 0.000000 O\n0.255589 0.500000 0.500000 O\n0.744411 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",
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"formula_full": "Ce1 Mg6 B1 O8",
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"energy": -100.76810125,
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{
"id": "mp-776560",
"created_at": "2022-09-04T14:39:07.399780Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n12.852420 2.453147 6.718852\n-0.732225 5.298493 0.055697\n-2.034457 -2.804792 6.564727\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.026830 0.401315 0.785978 Li\n0.307560 0.266696 0.880242 Li\n0.360154 0.067993 0.451485 Li\n0.638513 0.932561 0.549463 Li\n0.693607 0.733355 0.117589 Li\n0.972749 0.597959 0.215346 Li\n0.334478 0.667991 0.668083 Mn\n0.497930 0.998936 0.999979 Mn\n0.833656 0.666806 0.666895 Mn\n0.000898 0.999491 0.002571 V\n0.166795 0.331286 0.332520 V\n0.665833 0.333541 0.333485 V\n0.148106 0.972074 0.613587 P\n0.186002 0.692748 0.049758 P\n0.518784 0.361747 0.721218 P\n0.480526 0.637470 0.280333 P\n0.813990 0.304147 0.947714 P\n0.852853 0.029619 0.387817 P\n0.093078 0.064364 0.819464 O\n0.120670 0.702727 0.489636 O\n0.116916 0.199023 0.536774 O\n0.080024 0.699581 0.035337 O\n0.237744 0.596289 0.843952 O\n0.252478 0.972349 0.629972 O\n0.212260 0.962619 0.174159 O\n0.215190 0.467789 0.129054 O\n0.414276 0.361329 0.699871 O\n0.427183 0.734560 0.486078 O\n0.451631 0.869133 0.208051 O\n0.545902 0.632154 0.843434 O\n0.453438 0.368195 0.157852 O\n0.550205 0.132249 0.792498 O\n0.574248 0.274004 0.514489 O\n0.586385 0.630688 0.297442 O\n0.784145 0.534582 0.876699 O\n0.786989 0.036076 0.823947 O\n0.747836 0.034566 0.368157 O\n0.759379 0.394731 0.154621 O\n0.919452 0.299195 0.968203 O\n0.883563 0.797942 0.457076 O\n0.880900 0.297841 0.509537 O\n0.907642 0.938028 0.180518 O\n0.047474 0.286665 0.216961 F\n0.373164 0.968638 0.892151 F\n0.283302 0.363091 0.434308 F\n0.705302 0.614224 0.542920 F\n0.628305 0.053070 0.123126 F\n0.961655 0.718563 0.789649 F\n",
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"formula_full": "Li6 Mn3 V3 P6 O24 F6",
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{
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