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{
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{
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{
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"structure_string": "K4 Mo4 P4 O24\n1.0\n7.599617 -0.017960 -3.239292\n-2.220949 7.267867 -3.239292\n0.018858 0.025419 9.572671\nK Mo P O\n4 4 4 24\ndirect\n0.088531 0.338531 0.250000 K\n0.661469 0.911469 0.250001 K\n0.338531 0.088531 0.750000 K\n0.911470 0.661469 0.750001 K\n0.401282 0.598719 0.750000 Mo\n0.848719 0.151282 0.750000 Mo\n0.598718 0.401282 0.250000 Mo\n0.151282 0.848719 0.250000 Mo\n0.241093 0.491093 0.982185 P\n0.758908 0.508908 0.017815 P\n0.491093 0.241093 0.482185 P\n0.508908 0.758908 0.517815 P\n0.607599 0.683652 0.412200 O\n0.029559 0.396343 0.857890 O\n0.538453 0.671669 0.642111 O\n0.603658 0.970442 0.642111 O\n0.328331 0.461548 0.857890 O\n0.271452 0.695399 0.087801 O\n0.029944 0.906262 0.094593 O\n0.728548 0.304601 0.912199 O\n0.811669 0.435351 0.405407 O\n0.093738 0.970056 0.405407 O\n0.564649 0.188331 0.094593 O\n0.970057 0.093739 0.905407 O\n0.188332 0.564649 0.594593 O\n0.906262 0.029944 0.594593 O\n0.316349 0.392402 0.087801 O\n0.435351 0.811669 0.905407 O\n0.461548 0.328331 0.357890 O\n0.396343 0.029559 0.357890 O\n0.671669 0.538453 0.142111 O\n0.683652 0.607599 0.912200 O\n0.695400 0.271452 0.587801 O\n0.392402 0.316349 0.587801 O\n0.970442 0.603658 0.142111 O\n0.304601 0.728548 0.412199 O\n",
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{
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"created_at": "2022-09-04T14:38:33.388023Z",
"updated_at": "2022-09-04T14:38:33.388039Z",
"structure_string": "K6 Mo4 Br2 O14\n1.0\n2.989044 -5.177177 0.000000\n2.989044 5.177177 -0.000000\n0.000000 0.000000 15.688623\nK Mo Br O\n6 4 2 14\ndirect\n0.666666 0.333332 0.458012 K\n0.333332 0.666666 0.541988 K\n0.333332 0.666666 0.958012 K\n0.666666 0.333332 0.750000 K\n0.666666 0.333332 0.041988 K\n0.333332 0.666666 0.250000 K\n0.000000 0.000000 0.870208 Mo\n0.000000 0.000000 0.629791 Mo\n0.000000 0.000000 0.370208 Mo\n0.000000 0.000000 0.129791 Mo\n0.666666 0.333332 0.250000 Br\n0.333332 0.666666 0.750000 Br\n0.316633 0.158317 0.908914 O\n0.841682 0.683366 0.591086 O\n0.158317 0.316633 0.091086 O\n0.000000 0.000000 0.750000 O\n0.683366 0.841682 0.091086 O\n0.683366 0.841682 0.408914 O\n0.841682 0.158316 0.591086 O\n0.158316 0.841682 0.091086 O\n0.158317 0.316633 0.408914 O\n0.841682 0.683366 0.908914 O\n0.158316 0.841682 0.408914 O\n0.000000 0.000000 0.250000 O\n0.316633 0.158317 0.591086 O\n0.841682 0.158316 0.908914 O\n",
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{
"id": "jvasp-116804",
"created_at": "2022-09-04T14:38:44.885411Z",
"updated_at": "2022-09-04T14:38:44.885444Z",
"structure_string": "K6 Mo4 Br2 O14\n1.0\n5.960996 0.000000 0.000000\n-2.980498 5.162374 0.000000\n-0.000000 -0.000000 15.671561\nK Mo Br O\n6 4 2 14\ndirect\n0.666667 0.333333 0.457975 K\n0.333333 0.666666 0.542025 K\n0.333333 0.666666 0.957975 K\n0.666667 0.333333 0.750000 K\n0.666667 0.333333 0.042025 K\n0.333333 0.666666 0.250000 K\n0.000000 0.000000 0.870219 Mo\n0.000000 0.000000 0.629781 Mo\n0.000000 0.000000 0.370219 Mo\n0.000000 0.000000 0.129781 Mo\n0.666667 0.333333 0.250000 Br\n0.333333 0.666666 0.750000 Br\n0.317280 0.158641 0.908962 O\n0.841359 0.682719 0.591037 O\n0.158641 0.317280 0.091038 O\n0.000000 0.000000 0.750000 O\n0.682720 0.841359 0.091038 O\n0.682720 0.841359 0.408962 O\n0.841360 0.158641 0.591037 O\n0.158640 0.841359 0.091038 O\n0.158641 0.317280 0.408962 O\n0.841359 0.682719 0.908962 O\n0.158640 0.841359 0.408962 O\n0.000000 0.000000 0.250000 O\n0.317280 0.158641 0.591037 O\n0.841360 0.158641 0.908962 O\n",
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{
"id": "jvasp-98305",
"created_at": "2022-09-04T14:36:11.829666Z",
"updated_at": "2022-09-04T14:36:11.829692Z",
"structure_string": "K8 Mn4 Sn4 Se16\n1.0\n8.257138 -0.000000 0.000000\n-0.000000 10.635922 0.000000\n0.000000 0.000000 10.635922\nK Mn Sn Se\n8 4 4 16\ndirect\n0.750000 0.252700 0.247300 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.750000 0.747300 0.752699 K\n0.250000 0.000000 0.500000 K\n0.750000 0.500000 0.000000 K\n0.250000 0.247300 0.747300 K\n0.250000 0.752699 0.252700 K\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.750000 0.000000 0.500000 Mn\n0.250000 0.500000 0.000000 Mn\n0.750000 0.221512 0.721511 Sn\n0.750000 0.778488 0.278488 Sn\n0.250000 0.278488 0.221512 Sn\n0.250000 0.721511 0.778488 Sn\n0.395449 0.937216 0.788043 Se\n0.895450 0.437216 0.711956 Se\n0.895450 0.562784 0.288044 Se\n0.568085 0.194877 0.525304 Se\n0.604551 0.788043 0.062784 Se\n0.604551 0.211956 0.937216 Se\n0.568085 0.805123 0.474696 Se\n0.431915 0.525304 0.805123 Se\n0.931915 0.025304 0.694877 Se\n0.104551 0.711956 0.562784 Se\n0.431915 0.474696 0.194877 Se\n0.931915 0.974696 0.305123 Se\n0.104551 0.288044 0.437216 Se\n0.068085 0.305123 0.025304 Se\n0.068085 0.694877 0.974696 Se\n0.395449 0.062784 0.211956 Se\n",
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{
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"created_at": "2022-09-04T14:37:15.710020Z",
"updated_at": "2022-09-04T14:37:15.710055Z",
"structure_string": "K2 Mn1 Se2 O6\n1.0\n5.150449 -0.018690 4.734460\n2.067188 4.717437 4.734460\n-0.028709 -0.018690 6.995813\nK Mn Se O\n2 1 2 6\ndirect\n0.195072 0.195072 0.195071 K\n0.804929 0.804929 0.804928 K\n0.000000 0.000000 0.000000 Mn\n0.628456 0.628456 0.628455 Se\n0.371544 0.371544 0.371544 Se\n0.249660 0.249660 0.731301 O\n0.249660 0.731302 0.249659 O\n0.731302 0.249660 0.249660 O\n0.268699 0.750340 0.750339 O\n0.750340 0.750340 0.268698 O\n0.750340 0.268699 0.750340 O\n",
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"formula_full": "K2 Mn1 Se2 O6",
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{
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"created_at": "2022-09-04T14:38:17.012576Z",
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"structure_string": "K1 Mn1 Se2 O8\n1.0\n4.855671 -0.050757 0.034287\n1.860950 4.653844 0.024769\n0.654799 0.783744 7.807023\nK Mn Se O\n1 1 2 8\ndirect\n0.000000 -0.000000 0.500000 K\n0.000000 0.000000 0.000000 Mn\n0.612103 0.624365 0.207199 Se\n0.387898 0.375633 0.792801 Se\n0.236587 0.768110 0.188592 O\n0.239459 0.234460 0.969099 O\n0.680823 0.692108 0.393886 O\n0.718830 0.272124 0.192248 O\n0.760542 0.765537 0.030901 O\n0.319178 0.307890 0.606114 O\n0.281171 0.727873 0.807752 O\n0.763414 0.231888 0.811408 O\n",
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"formula_full": "K1 Mn1 Se2 O8",
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{
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"created_at": "2022-09-04T14:38:47.205440Z",
"updated_at": "2022-09-04T14:38:47.205461Z",
"structure_string": "K2 Mn2 Se4 O16\n1.0\n5.573246 -0.010728 0.195343\n0.271434 7.767075 0.996730\n-0.015183 0.077099 8.114460\nK Mn Se O\n2 2 4 16\ndirect\n-0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.500001 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.006137 0.207727 0.617040 Se\n0.506138 0.207726 0.117040 Se\n0.993863 0.792273 0.382959 Se\n0.493863 0.792273 0.882960 Se\n0.275313 0.193449 -0.006567 O\n0.775314 0.193448 0.493433 O\n0.493594 0.604405 0.814219 O\n0.993594 0.604405 0.314219 O\n0.506406 0.395594 0.185781 O\n0.006406 0.395594 0.685781 O\n0.502699 0.028559 0.262442 O\n0.233863 0.810410 0.000498 O\n0.497302 0.971440 0.737557 O\n0.997302 0.971440 0.237557 O\n0.224687 0.806551 0.506567 O\n0.733864 0.810409 0.500497 O\n0.766137 0.189590 -0.000498 O\n0.266137 0.189590 0.499502 O\n0.002699 0.028559 0.762443 O\n0.724687 0.806551 0.006567 O\n",
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{
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"created_at": "2022-09-04T14:36:12.676182Z",
"updated_at": "2022-09-04T14:36:12.676212Z",
"structure_string": "K4 Mn2 P4 S12\n1.0\n6.186849 -0.040605 0.000000\n-1.527301 7.119927 0.000000\n0.000000 0.000000 12.142968\nK Mn P S\n4 2 4 12\ndirect\n0.778698 0.466923 0.688834 K\n0.721303 0.033078 0.188834 K\n0.221303 0.533078 0.311166 K\n0.278698 0.966923 0.811166 K\n0.500000 0.500001 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.484963 0.138683 0.463999 P\n0.015037 0.361318 0.963999 P\n0.515038 0.861318 0.536002 P\n0.984963 0.638684 0.036001 P\n0.784049 0.572353 0.170038 S\n0.715952 0.927649 0.670038 S\n0.179483 0.242047 0.079987 S\n0.320518 0.257953 0.579987 S\n0.820518 0.757954 0.920014 S\n0.806835 0.265304 0.436370 S\n0.306835 0.765304 0.063630 S\n0.193166 0.734697 0.563630 S\n0.693166 0.234697 0.936370 S\n0.284049 0.072352 0.329962 S\n0.679483 0.742048 0.420014 S\n0.215951 0.427648 0.829962 S\n",
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{
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"created_at": "2022-09-04T14:38:50.905588Z",
"updated_at": "2022-09-04T14:38:50.905613Z",
"structure_string": "K2 Mn2 P6 O18\n1.0\n6.703271 0.000000 0.000000\n-3.351635 5.805203 0.000000\n-0.000000 -0.000000 9.993029\nK Mn P O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.666666 0.333333 -0.000000 Mn\n0.666666 0.333333 0.500000 Mn\n0.053950 0.436623 0.750000 P\n0.053950 0.617328 0.250000 P\n0.563376 0.617328 0.750000 P\n0.563376 0.946049 0.250000 P\n0.382671 0.436623 0.250000 P\n0.382671 0.946049 0.750000 P\n0.398092 0.066989 0.878920 O\n0.292054 0.861275 0.250000 O\n0.138724 0.707944 0.750000 O\n0.569219 0.707944 0.250000 O\n0.138724 0.430780 0.250000 O\n0.668897 0.601908 0.878920 O\n0.668897 0.601908 0.621080 O\n0.668897 0.066989 0.378920 O\n0.933011 0.331103 0.621080 O\n0.398092 0.066989 0.621080 O\n0.398091 0.331103 0.378920 O\n0.668897 0.066989 0.121080 O\n0.569219 0.861275 0.750000 O\n0.933010 0.601908 0.378920 O\n0.398091 0.331103 0.121080 O\n0.933010 0.601908 0.121080 O\n0.933011 0.331103 0.878920 O\n0.292055 0.430780 0.750000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Mn",
"P",
"O"
],
"chemical_system": "K-Mn-O-P",
"density": 2.826461472864551,
"density_atomic": 0.0720040119248063,
"volume": 388.86722074931555,
"volume_molar": 8.363618358222753,
"formula_full": "K2 Mn2 P6 O18",
"formula_reduced": "KMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy_above_hull": 2.837853802955665,
"spacegroup": 188
},
{
"id": "jvasp-98090",
"created_at": "2022-09-04T14:35:45.029467Z",
"updated_at": "2022-09-04T14:35:45.029491Z",
"structure_string": "K8 Mn4 P8 O28\n1.0\n5.510790 0.000000 0.000000\n0.000000 9.296747 -2.355718\n0.000000 0.016487 12.576410\nK Mn P O\n8 4 8 28\ndirect\n0.739058 0.371039 0.854266 K\n0.760942 0.871039 0.354266 K\n0.279196 0.358335 0.320522 K\n0.260942 0.628961 0.145734 K\n0.720804 0.641665 0.679478 K\n0.239058 0.128961 0.645734 K\n0.220804 0.858336 0.820522 K\n0.779196 0.141665 0.179478 K\n0.759990 0.747942 0.981749 Mn\n0.259990 0.752059 0.518251 Mn\n0.740010 0.247941 0.481749 Mn\n0.240010 0.252059 0.018251 Mn\n0.254478 0.033776 0.362843 P\n0.282324 0.943629 0.119522 P\n0.717676 0.056372 0.880477 P\n0.217676 0.443629 0.619523 P\n0.782324 0.556372 0.380477 P\n0.754478 0.466224 0.137157 P\n0.745522 0.966225 0.637157 P\n0.245522 0.533776 0.862843 P\n0.694459 0.575666 0.258593 O\n0.194459 0.924335 0.241407 O\n0.736209 0.070575 0.563136 O\n0.462424 0.635826 0.883036 O\n0.236209 0.429426 0.936864 O\n0.263791 0.929426 0.436864 O\n0.305541 0.424335 0.741407 O\n0.401644 0.351207 0.543347 O\n0.540351 0.880897 0.107304 O\n0.598356 0.648794 0.456652 O\n0.459648 0.119104 0.892696 O\n0.003229 0.607334 0.852865 O\n0.772288 0.395469 0.374192 O\n0.959648 0.380897 0.607304 O\n0.227712 0.604531 0.625808 O\n0.098356 0.851207 0.043347 O\n0.805541 0.075666 0.758593 O\n-0.003229 0.392667 0.147135 O\n0.727712 0.895470 0.874192 O\n0.763791 0.570575 0.063136 O\n0.272288 0.104531 0.125808 O\n0.040351 0.619104 0.392696 O\n0.537576 0.364174 0.116964 O\n0.037576 0.135826 0.383036 O\n0.503229 0.892667 0.647135 O\n0.962424 0.864175 0.616964 O\n0.496771 0.107333 0.352865 O\n0.901644 0.148794 0.956653 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Mn",
"P",
"O"
],
"chemical_system": "K-Mn-O-P",
"density": 3.1645498831601686,
"density_atomic": 0.07447241457436332,
"volume": 644.5339562888795,
"volume_molar": 8.086404602856916,
"formula_full": "K8 Mn4 P8 O28",
"formula_reduced": "K2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.372444061781609,
"spacegroup": 14
}
]
}