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{
"id": "mp-1191613",
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"structure_string": "As8 S16\n1.0\n10.390956 0.000000 0.000000\n0.000000 7.366164 0.000000\n0.000000 2.287361 7.822372\nAs S\n8 16\ndirect\n0.533104 0.403567 0.032766 As\n0.033104 0.596433 0.967234 As\n0.535859 0.263826 0.564590 As\n0.035859 0.736174 0.435410 As\n0.320108 0.112139 0.343448 As\n0.820108 0.887861 0.656552 As\n0.831514 0.039494 0.124003 As\n0.331514 0.960506 0.875997 As\n0.035479 0.365202 0.819764 S\n0.535479 0.634798 0.180236 S\n0.826956 0.272087 0.272611 S\n0.326956 0.727913 0.727389 S\n0.858074 0.236716 0.846093 S\n0.358074 0.763284 0.153907 S\n0.003859 0.402214 0.249021 S\n0.503859 0.597786 0.750979 S\n0.535972 0.059528 0.389689 S\n0.035972 0.940472 0.610311 S\n0.323554 0.314079 0.067930 S\n0.823554 0.685921 0.932070 S\n0.540053 0.049536 0.837530 S\n0.040053 0.950464 0.162470 S\n0.320364 0.312214 0.520908 S\n0.820364 0.687786 0.479092 S\n",
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{
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"created_at": "2022-09-04T14:48:06.938449Z",
"structure_string": "Li1 Mg30 B1 O31\n1.0\n8.439522 0.000000 0.000000\n0.000000 8.550272 0.000000\n0.000000 0.000000 8.600134\nLi Mg B O\n1 30 1 31\ndirect\n0.000000 0.008910 0.000000 Li\n0.000000 0.998883 0.500000 Mg\n0.500000 0.997446 0.500000 Mg\n0.000000 0.497612 0.000000 Mg\n0.500000 0.495295 0.000000 Mg\n0.000000 0.500843 0.500000 Mg\n0.500000 0.501585 0.500000 Mg\n0.256075 0.999588 0.253042 Mg\n0.743925 0.999588 0.253042 Mg\n0.256075 0.999588 0.746958 Mg\n0.743925 0.999588 0.746958 Mg\n0.249642 0.499584 0.249638 Mg\n0.750358 0.499584 0.249638 Mg\n0.249642 0.499584 0.750362 Mg\n0.750358 0.499584 0.750362 Mg\n0.264298 0.748409 0.000000 Mg\n0.735702 0.748409 0.000000 Mg\n0.250141 0.749792 0.500000 Mg\n0.749859 0.749792 0.500000 Mg\n0.244987 0.250795 0.000000 Mg\n0.755013 0.250795 0.000000 Mg\n0.247860 0.249518 0.500000 Mg\n0.752140 0.249518 0.500000 Mg\n0.000000 0.755068 0.245600 Mg\n0.500000 0.753823 0.244271 Mg\n0.000000 0.755068 0.754400 Mg\n0.500000 0.753823 0.755729 Mg\n0.000000 0.245201 0.248348 Mg\n0.500000 0.247820 0.261212 Mg\n0.000000 0.245201 0.751652 Mg\n0.500000 0.247820 0.738788 Mg\n0.500000 0.061771 0.000000 B\n0.500000 0.724536 0.000000 O\n0.000000 0.749678 0.500000 O\n0.500000 0.746420 0.500000 O\n0.000000 0.245522 0.000000 O\n0.500000 0.233492 0.000000 O\n0.000000 0.249989 0.500000 O\n0.500000 0.253559 0.500000 O\n0.251368 0.751621 0.247627 O\n0.748632 0.751621 0.247627 O\n0.251368 0.751621 0.752373 O\n0.748632 0.751621 0.752373 O\n0.250268 0.247497 0.247418 O\n0.749732 0.247497 0.247418 O\n0.250268 0.247497 0.752582 O\n0.749732 0.247497 0.752582 O\n0.337520 0.007129 0.000000 O\n0.662480 0.007129 0.000000 O\n0.246703 0.999876 0.500000 O\n0.753297 0.999876 0.500000 O\n0.250601 0.492530 0.000000 O\n0.749399 0.492530 0.000000 O\n0.249312 0.499503 0.500000 O\n0.750688 0.499503 0.500000 O\n0.000000 0.000303 0.246178 O\n0.500000 0.003383 0.267983 O\n0.000000 0.000303 0.753822 O\n0.500000 0.003383 0.732017 O\n0.000000 0.499048 0.249335 O\n0.500000 0.493451 0.249426 O\n0.000000 0.499048 0.750665 O\n0.500000 0.493451 0.750574 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
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"Mg",
"B",
"O"
],
"chemical_system": "B-Li-Mg-O",
"density": 3.3256495838618334,
"density_atomic": 0.1015167138703812,
"volume": 620.5874638578215,
"volume_molar": 5.932166763878117,
"formula_full": "Li1 Mg30 B1 O31",
"formula_reduced": "LiMg30BO31",
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"energy": -393.82704617,
"energy_per_atom": -6.251222955079365,
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"updated_at": "2021-11-28T01:38:31.563000Z",
"spacegroup": 25
},
{
"id": "mp-1183560",
"created_at": "2022-09-04T14:48:06.938798Z",
"structure_string": "Ca1 Sm1 Ag2\n1.0\n0.000000 3.703218 3.703218\n3.703218 0.000000 3.703218\n3.703218 3.703218 0.000000\nCa Sm Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sm\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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"elements": [
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"Sm",
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],
"chemical_system": "Ag-Ca-Sm",
"density": 6.640393460780118,
"density_atomic": 0.039381491434635846,
"volume": 101.57055647928097,
"volume_molar": 15.291804704744003,
"formula_full": "Ca1 Sm1 Ag2",
"formula_reduced": "CaSmAg2",
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"energy": -13.63481699,
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"updated_at": "2021-11-28T01:38:25.908000Z",
"spacegroup": 225
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{
"id": "mp-759465",
"created_at": "2022-09-04T14:48:06.938861Z",
"structure_string": "Mn12 O2 F22\n1.0\n4.967070 0.000000 0.000000\n0.000000 5.883266 0.000000\n0.000000 0.111467 16.217665\nMn O F\n12 2 22\ndirect\n0.015113 0.085038 0.243196 Mn\n0.016392 0.396779 0.082081 Mn\n0.978702 0.059676 0.912758 Mn\n0.003268 0.078451 0.585426 Mn\n0.999429 0.417002 0.416349 Mn\n0.997130 0.420581 0.752204 Mn\n0.503268 0.921549 0.414574 Mn\n0.515113 0.914962 0.756804 Mn\n0.478702 0.940324 0.087242 Mn\n0.516392 0.603221 0.917919 Mn\n0.497130 0.579419 0.247796 Mn\n0.499429 0.582998 0.583651 Mn\n0.212325 0.164930 0.133035 O\n0.712325 0.835070 0.866965 O\n0.231455 0.142970 0.474435 F\n0.212767 0.133813 0.808320 F\n0.247815 0.377839 0.969805 F\n0.235449 0.354776 0.308060 F\n0.225703 0.358870 0.641688 F\n0.279110 0.856536 0.974498 F\n0.256724 0.643081 0.136061 F\n0.268109 0.854118 0.304851 F\n0.268680 0.647147 0.473973 F\n0.278919 0.859391 0.646178 F\n0.272911 0.631343 0.812534 F\n0.747815 0.622161 0.030195 F\n0.712767 0.866187 0.191680 F\n0.725703 0.641130 0.358312 F\n0.735449 0.645224 0.691940 F\n0.731455 0.857030 0.525565 F\n0.779110 0.143464 0.025502 F\n0.778919 0.140609 0.353822 F\n0.772911 0.368657 0.187466 F\n0.756724 0.356919 0.863939 F\n0.768109 0.145882 0.695149 F\n0.768680 0.352853 0.526027 F\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.886509926058988,
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"volume": 473.9222407439481,
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"formula_full": "Mn12 O2 F22",
"formula_reduced": "Mn6OF11",
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"spacegroup": 4
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{
"id": "mp-1103851",
"created_at": "2022-09-04T14:48:06.939169Z",
"structure_string": "Ce6 Pd8\n1.0\n4.360979 -6.777967 0.000000\n4.360979 6.777967 0.000000\n-6.173545 0.000000 5.181343\nCe Pd\n6 8\ndirect\n0.974942 0.595462 0.719351 Ce\n0.719351 0.974942 0.595462 Ce\n0.595462 0.719351 0.974942 Ce\n0.025058 0.404538 0.280649 Ce\n0.280649 0.025058 0.404538 Ce\n0.404538 0.280649 0.025058 Ce\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.940385 0.776527 0.447353 Pd\n0.447353 0.940385 0.776527 Pd\n0.776527 0.447353 0.940385 Pd\n0.059615 0.223473 0.552647 Pd\n0.552647 0.059615 0.223473 Pd\n0.223473 0.552647 0.059615 Pd\n",
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"elements": [
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"density": 9.172929285879185,
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"volume": 306.3061976505392,
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"formula_full": "Ce6 Pd8",
"formula_reduced": "Ce3Pd4",
"formula_anonymous": "A3B4",
"energy": -87.27340359,
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{
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"created_at": "2022-09-04T14:48:06.944123Z",
"structure_string": "Mn4 B8 H32\n1.0\n0.000000 5.027091 6.682496\n4.922312 0.000000 6.682496\n4.922312 5.027091 0.000000\nMn B H\n4 8 32\ndirect\n0.719873 0.719873 0.280127 Mn\n0.280127 0.280127 0.719873 Mn\n0.530127 0.530127 0.969873 Mn\n0.969873 0.969873 0.530127 Mn\n0.865174 0.334506 0.329177 B\n0.334506 0.865174 0.471143 B\n0.471143 0.329177 0.334506 B\n0.329177 0.471143 0.865174 B\n0.384826 0.915494 0.920823 B\n0.915494 0.384826 0.778857 B\n0.778857 0.920823 0.915494 B\n0.920823 0.778857 0.384826 B\n0.949940 0.189107 0.238748 H\n0.189107 0.949940 0.622206 H\n0.622206 0.238748 0.189107 H\n0.238748 0.622206 0.949940 H\n0.300060 0.060893 0.011252 H\n0.060893 0.300060 0.627794 H\n0.627794 0.011252 0.060893 H\n0.011252 0.627794 0.300060 H\n0.279032 0.347322 0.994207 H\n0.347322 0.279032 0.379439 H\n0.379439 0.994207 0.347322 H\n0.994207 0.379439 0.279032 H\n0.970968 0.902678 0.255793 H\n0.902678 0.970968 0.870561 H\n0.870561 0.255793 0.902678 H\n0.255793 0.870561 0.970968 H\n0.526743 0.374973 0.811837 H\n0.374973 0.526743 0.286447 H\n0.286447 0.811837 0.374973 H\n0.811837 0.286447 0.526743 H\n0.723257 0.875027 0.438163 H\n0.875027 0.723257 0.963553 H\n0.963553 0.438163 0.875027 H\n0.438163 0.963553 0.723257 H\n0.699471 0.484656 0.263699 H\n0.484656 0.699471 0.552175 H\n0.552175 0.263699 0.484656 H\n0.263699 0.552175 0.699471 H\n0.550529 0.765344 0.986301 H\n0.765344 0.550529 0.697825 H\n0.697825 0.986301 0.765344 H\n0.986301 0.697825 0.550529 H\n",
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"formula_full": "Mn4 B8 H32",
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{
"id": "mp-1176615",
"created_at": "2022-09-04T14:48:06.947038Z",
"structure_string": "Li2 Mn2 V2 P8 O28\n1.0\n7.040973 0.000000 0.000000\n0.284817 8.181593 0.000000\n3.078347 0.030797 9.195851\nLi Mn V P O\n2 2 2 8 28\ndirect\n0.328930 0.862618 0.584572 Li\n0.671087 0.357754 0.912935 Li\n0.733628 0.007154 0.390966 Mn\n0.721644 0.992522 0.896460 Mn\n0.275096 0.505767 0.108984 V\n0.280659 0.495507 0.601368 V\n0.481998 0.175656 0.199970 P\n0.909999 0.780472 0.110075 P\n0.087208 0.286898 0.391524 P\n0.515200 0.678859 0.302368 P\n0.477030 0.177576 0.702843 P\n0.907594 0.780956 0.609741 P\n0.091113 0.291185 0.893919 P\n0.516420 0.681767 0.799296 P\n0.161242 0.340509 0.022006 O\n0.105117 0.677717 0.069210 O\n0.529622 0.038661 0.088249 O\n0.486182 0.344967 0.124884 O\n0.393870 0.661459 0.195303 O\n0.093735 0.439812 0.294548 O\n0.252542 0.152789 0.299682 O\n0.745633 0.653028 0.204409 O\n0.910080 0.931725 0.200184 O\n0.609656 0.174658 0.301542 O\n0.488179 0.844189 0.375623 O\n0.472521 0.536029 0.411365 O\n0.155823 0.338614 0.521559 O\n0.111590 0.688475 0.571075 O\n0.893862 0.200208 0.441781 O\n0.855018 0.826920 0.472440 O\n0.517725 0.039051 0.592176 O\n0.481573 0.347739 0.633144 O\n0.393014 0.668691 0.692982 O\n0.099452 0.440945 0.792633 O\n0.248002 0.150803 0.803891 O\n0.750251 0.648648 0.701402 O\n0.907742 0.930732 0.703950 O\n0.609924 0.176468 0.801648 O\n0.494520 0.847893 0.865988 O\n0.480708 0.537477 0.907984 O\n0.888937 0.214673 0.938126 O\n0.861268 0.821578 0.969846 O\n",
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"formula_full": "Li2 Mn2 V2 P8 O28",
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{
"id": "mp-13941",
"created_at": "2022-09-04T14:48:06.947916Z",
"structure_string": "Sr2 Yb1 Re1 O6\n1.0\n0.000000 4.145224 4.145224\n4.145224 0.000000 4.145224\n4.145224 4.145224 0.000000\nSr Yb Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Re\n0.767389 0.232611 0.767389 O\n0.232611 0.232611 0.767389 O\n0.767389 0.767389 0.232611 O\n0.767389 0.232611 0.232611 O\n0.232611 0.767389 0.232611 O\n0.232611 0.767389 0.767389 O\n",
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"formula_full": "Sr2 Yb1 Re1 O6",
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"spacegroup": 225
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{
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"structure_string": "Sr4 Mg8\n1.0\n3.238183 -5.608698 0.000000\n3.238183 5.608698 0.000000\n0.000000 0.000000 10.364790\nSr Mg\n4 8\ndirect\n0.333333 0.666667 0.939493 Sr\n0.333333 0.666667 0.560507 Sr\n0.666667 0.333333 0.060507 Sr\n0.666667 0.333333 0.439493 Sr\n0.834107 0.165893 0.750000 Mg\n0.668214 0.834107 0.250000 Mg\n0.331786 0.165893 0.750000 Mg\n0.834107 0.668214 0.750000 Mg\n0.165893 0.331786 0.250000 Mg\n0.165893 0.834107 0.250000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n",
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{
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{
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"structure_string": "Li4 Mg4 As4 O16\n1.0\n4.946573 0.000000 0.000000\n0.000000 6.050768 0.000000\n0.000000 0.000000 10.579278\nLi Mg As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.006124 0.750000 0.274777 Mg\n0.993876 0.250000 0.725223 Mg\n0.493876 0.750000 0.774777 Mg\n0.506124 0.250000 0.225223 Mg\n0.065110 0.250000 0.405710 As\n0.434890 0.250000 0.905710 As\n0.934890 0.750000 0.594290 As\n0.565110 0.750000 0.094290 As\n0.778290 0.530967 0.671087 O\n0.221710 0.469033 0.328913 O\n0.721710 0.530967 0.171087 O\n0.778290 0.969033 0.671087 O\n0.278290 0.030967 0.828913 O\n0.780106 0.250000 0.901882 O\n0.278290 0.469033 0.828913 O\n0.221710 0.030967 0.328913 O\n0.219894 0.750000 0.098118 O\n0.719894 0.250000 0.401882 O\n0.796474 0.750000 0.444968 O\n0.280106 0.750000 0.598118 O\n0.703526 0.750000 0.944968 O\n0.296474 0.250000 0.055032 O\n0.203526 0.250000 0.555032 O\n0.721710 0.969033 0.171087 O\n",
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{
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"structure_string": "Li5 Mn7 O12\n1.0\n4.549138 2.612427 0.000000\n-4.549138 2.612427 0.000000\n0.000000 1.762800 9.816273\nLi Mn O\n5 7 12\ndirect\n0.841886 0.664100 0.753009 Li\n0.667934 0.843693 0.245180 Li\n0.335900 0.158114 0.246991 Li\n0.156307 0.332066 0.754820 Li\n0.084544 0.915456 0.000000 Li\n0.921298 0.078702 0.500000 Mn\n0.001735 0.508814 0.244172 Mn\n0.750712 0.249288 0.000000 Mn\n0.491186 0.998265 0.755828 Mn\n0.578587 0.421413 0.500000 Mn\n0.422413 0.577587 0.000000 Mn\n0.250060 0.749940 0.500000 Mn\n0.017781 0.224805 0.119334 O\n0.775195 0.982219 0.880666 O\n0.889661 0.391648 0.617545 O\n0.608352 0.110339 0.382455 O\n0.706051 0.517750 0.115361 O\n0.482250 0.293949 0.884639 O\n0.548815 0.724466 0.625063 O\n0.275534 0.451185 0.374937 O\n0.387592 0.872350 0.118574 O\n0.127650 0.612408 0.881426 O\n0.218382 0.039825 0.630627 O\n0.960175 0.781618 0.369373 O\n",
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}