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{
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{
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{
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"structure_string": "Dy12 S12 N4\n1.0\n3.815671 -0.000000 0.000000\n-0.000000 11.909686 0.000000\n0.000000 0.000000 12.855173\nDy S N\n12 12 4\ndirect\n0.250000 0.212629 0.859470 Dy\n0.250000 0.066448 0.631569 Dy\n0.250000 0.548005 0.357833 Dy\n0.250000 0.048005 0.142166 Dy\n0.250000 0.566448 0.868431 Dy\n0.750000 0.951995 0.857833 Dy\n0.750000 0.787372 0.140530 Dy\n0.750000 0.451995 0.642166 Dy\n0.750000 0.933552 0.368431 Dy\n0.750000 0.287371 0.359470 Dy\n0.750000 0.433552 0.131569 Dy\n0.250000 0.712629 0.640530 Dy\n0.250000 0.594042 0.098733 S\n0.750000 0.724653 0.808589 S\n0.250000 0.866311 0.009069 S\n0.250000 0.366310 0.490931 S\n0.250000 0.775348 0.308589 S\n0.750000 0.905959 0.598733 S\n0.750000 0.633690 0.509069 S\n0.750000 0.405959 0.901267 S\n0.750000 0.224653 0.691411 S\n0.250000 0.094041 0.401267 S\n0.750000 0.133690 0.990931 S\n0.250000 0.275348 0.191411 S\n0.250000 0.534435 0.701809 N\n0.250000 0.034435 0.798191 N\n0.750000 0.465565 0.298191 N\n0.750000 0.965565 0.201809 N\n",
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{
"id": "jvasp-86142",
"created_at": "2022-09-04T14:35:48.159786Z",
"updated_at": "2022-09-04T14:35:48.159806Z",
"structure_string": "Yb4 Ge4 Ir4\n1.0\n4.356461 -0.000000 0.000000\n0.000000 7.111639 0.000000\n0.000000 0.000000 7.202290\nYb Ge Ir\n4 4 4\ndirect\n0.250000 0.005071 0.683742 Yb\n0.750000 0.494929 0.183742 Yb\n0.750000 0.994929 0.316258 Yb\n0.250000 0.505071 0.816258 Yb\n0.750000 0.301799 0.608401 Ge\n0.250000 0.198201 0.108401 Ge\n0.750000 0.801799 0.891599 Ge\n0.250000 0.698201 0.391599 Ge\n0.250000 0.343190 0.429006 Ir\n0.250000 0.843190 0.070994 Ir\n0.750000 0.156810 0.929006 Ir\n0.750000 0.656810 0.570994 Ir\n",
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{
"id": "jvasp-98590",
"created_at": "2022-09-04T14:35:48.146698Z",
"updated_at": "2022-09-04T14:35:48.146713Z",
"structure_string": "Ca8 Mn4 Ga4 O20\n1.0\n5.349898 -0.000003 -0.000001\n0.000003 5.580949 0.000004\n0.000001 -0.000007 14.917796\nCa Mn Ga O\n8 4 4 20\ndirect\n0.018507 0.525284 0.608554 Ca\n0.981488 0.474717 0.108555 Ca\n0.518508 0.974717 0.608554 Ca\n0.481488 0.025284 0.108556 Ca\n0.518511 0.974716 0.891445 Ca\n0.018509 0.525284 0.891445 Ca\n0.981488 0.474717 0.391445 Ca\n0.481490 0.025283 0.391446 Ca\n0.000000 -0.000002 0.500000 Mn\n0.499999 0.499998 0.500000 Mn\n0.499998 0.499999 -0.000000 Mn\n-0.000001 0.000001 0.000000 Mn\n0.047025 0.065664 0.749999 Ga\n0.952976 0.934339 0.250001 Ga\n0.547026 0.434337 0.750000 Ga\n0.452976 0.565664 0.250000 Ga\n0.738018 0.763455 0.015059 O\n0.901914 0.379023 0.750000 O\n0.965324 0.925952 0.642124 O\n0.465325 0.574052 0.642125 O\n0.098088 0.620980 0.250001 O\n0.261981 0.236544 0.984941 O\n0.034679 0.074052 0.357876 O\n0.761981 0.263454 0.984941 O\n0.238020 0.736548 0.484940 O\n0.965323 0.925948 0.857873 O\n0.238016 0.736545 0.015059 O\n0.738021 0.763451 0.484940 O\n0.598090 0.879021 0.250001 O\n0.534677 0.425946 0.357875 O\n0.261976 0.236549 0.515060 O\n0.401914 0.120979 0.750000 O\n0.034680 0.074053 0.142128 O\n0.465326 0.574051 0.857875 O\n0.761976 0.263449 0.515058 O\n0.534676 0.425950 0.142126 O\n",
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{
"id": "jvasp-87955",
"created_at": "2022-09-04T14:35:48.411472Z",
"updated_at": "2022-09-04T14:35:48.411486Z",
"structure_string": "V4 S4 O20\n1.0\n6.326226 0.000000 -0.000000\n0.000000 7.126242 0.000000\n0.000000 0.000000 7.271111\nV S O\n4 4 20\ndirect\n0.250001 0.262072 0.343500 V\n0.750001 0.762071 0.156500 V\n0.250001 0.237928 0.843499 V\n0.750001 0.737928 0.656500 V\n0.750001 0.365266 0.375942 S\n0.250001 0.634735 0.624059 S\n0.250001 0.865265 0.124059 S\n0.750001 0.134734 0.875942 S\n0.564140 0.259643 0.875574 O\n0.750001 0.821466 0.375490 O\n0.750001 0.678534 0.875489 O\n0.250001 0.321466 0.124510 O\n0.064139 0.740357 0.124426 O\n0.250001 0.178534 0.624510 O\n0.750001 0.014747 0.710039 O\n0.935862 0.259643 0.875574 O\n0.435860 0.740357 0.124426 O\n0.064139 0.759643 0.624426 O\n0.564140 0.240357 0.375575 O\n0.750001 0.479945 0.546193 O\n0.250001 0.520056 0.453808 O\n0.250001 0.979945 0.953807 O\n0.750001 0.020055 0.046192 O\n0.750001 0.485252 0.210038 O\n0.250001 0.514747 0.789962 O\n0.250001 0.985252 0.289962 O\n0.435860 0.759643 0.624426 O\n0.935862 0.240357 0.375575 O\n",
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"elements": [
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{
"id": "jvasp-88857",
"created_at": "2022-09-04T14:35:48.506466Z",
"updated_at": "2022-09-04T14:35:48.506479Z",
"structure_string": "Mg8 Ge4 O16\n1.0\n4.963323 -0.000000 0.000000\n0.000000 6.064353 0.000000\n0.000000 0.000000 10.355273\nMg Ge O\n8 4 16\ndirect\n0.007307 0.750000 0.724239 Mg\n0.507307 0.250000 0.775760 Mg\n0.992692 0.250000 0.275760 Mg\n0.492692 0.750000 0.224240 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.937145 0.750000 0.404911 Ge\n0.062854 0.250000 0.595089 Ge\n0.562854 0.750000 0.904911 Ge\n0.437146 0.250000 0.095089 Ge\n0.291285 0.750000 0.408112 O\n0.791285 0.250000 0.091888 O\n0.235441 0.480447 0.664970 O\n0.769817 0.750000 0.560755 O\n0.269817 0.250000 0.939245 O\n0.230183 0.250000 0.439245 O\n0.730182 0.750000 0.060755 O\n0.735441 0.980447 0.835030 O\n0.235441 0.019553 0.664970 O\n0.264559 0.480447 0.164970 O\n0.764558 0.519553 0.335030 O\n0.264559 0.019553 0.164970 O\n0.764558 0.980447 0.335030 O\n0.735441 0.519553 0.835030 O\n0.208714 0.750000 0.908112 O\n0.708714 0.250000 0.591888 O\n",
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{
"id": "jvasp-87975",
"created_at": "2022-09-04T14:35:48.626106Z",
"updated_at": "2022-09-04T14:35:48.626138Z",
"structure_string": "Rb4 Cl4 O16\n1.0\n5.781244 -0.000000 0.000000\n-0.000000 7.425734 0.000000\n0.000000 0.000000 9.157277\nRb Cl O\n4 4 16\ndirect\n0.250000 0.163052 0.181081 Rb\n0.749999 0.663051 0.318919 Rb\n0.250000 0.336948 0.681081 Rb\n0.749999 0.836948 0.818919 Rb\n0.250000 0.689741 0.069793 Cl\n0.749999 0.310258 0.930207 Cl\n0.749999 0.189742 0.430207 Cl\n0.250000 0.810258 0.569793 Cl\n0.250000 0.936251 0.691845 O\n0.749999 0.063748 0.308156 O\n0.749999 0.436251 0.808156 O\n0.250000 0.563748 0.191845 O\n0.544660 0.304297 0.420745 O\n0.749999 0.406320 0.068023 O\n0.250000 0.593680 0.931977 O\n0.044661 0.804297 0.079255 O\n0.544660 0.195703 0.920746 O\n0.955339 0.304297 0.420745 O\n0.455339 0.695702 0.579255 O\n0.955339 0.195703 0.920746 O\n0.455339 0.804297 0.079255 O\n0.044661 0.695702 0.579255 O\n0.749999 0.093680 0.568023 O\n0.250000 0.906320 0.431977 O\n",
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{
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"structure_string": "Mn4 As4\n1.0\n3.439430 -0.000507 -0.000216\n0.000820 5.576871 0.000158\n0.000378 -0.000278 6.031492\nMn As\n4 4\ndirect\n0.750002 0.003164 0.808835 Mn\n0.249999 0.996834 0.191166 Mn\n0.249999 0.496841 0.308838 Mn\n0.750002 0.503157 0.691161 Mn\n0.250002 0.799954 0.582683 As\n0.749999 0.700045 0.082684 As\n0.250002 0.299955 0.917316 As\n0.749999 0.200044 0.417316 As\n",
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{
"id": "jvasp-98291",
"created_at": "2022-09-04T14:35:48.970159Z",
"updated_at": "2022-09-04T14:35:48.970185Z",
"structure_string": "H16 Pb4 C8 O24\n1.0\n7.744282 -0.000009 -0.000010\n-0.000010 7.622388 -0.000003\n-0.000011 -0.000003 9.373292\nH Pb C O\n16 4 8 24\ndirect\n0.851883 0.038308 0.166782 H\n0.150488 0.664313 0.603131 H\n0.349512 0.835688 0.103132 H\n0.849513 0.335689 0.396869 H\n0.148116 0.961692 0.833218 H\n0.650488 0.164311 0.896868 H\n0.648117 0.461691 0.666782 H\n0.150487 0.835688 0.103132 H\n0.849513 0.164312 0.896868 H\n0.148117 0.538310 0.333218 H\n0.351883 0.538310 0.333218 H\n0.349513 0.664313 0.603131 H\n0.851883 0.461691 0.666782 H\n0.648117 0.038308 0.166781 H\n0.650488 0.335689 0.396869 H\n0.351883 0.961692 0.833218 H\n0.750000 0.455591 0.095889 Pb\n0.250000 0.544410 0.904111 Pb\n0.249999 0.955591 0.404112 Pb\n0.750000 0.044410 0.595888 Pb\n0.649312 0.722842 0.369064 C\n0.350688 0.277159 0.630935 C\n0.850688 0.722843 0.369065 C\n0.850687 0.777160 0.869066 C\n0.149312 0.222840 0.130934 C\n0.350689 0.222842 0.130936 C\n0.149312 0.277158 0.630935 C\n0.649311 0.777158 0.869063 C\n0.426997 0.111320 0.208586 O\n0.426996 0.388679 0.708586 O\n0.750000 -0.015549 0.121201 O\n0.926421 0.666333 0.948751 O\n0.573578 0.666335 0.948753 O\n0.926998 0.611322 0.291412 O\n0.750000 0.232848 0.863914 O\n0.426421 0.333666 0.051247 O\n0.573002 0.888680 0.791414 O\n0.926996 0.888679 0.791413 O\n0.573580 0.833666 0.448752 O\n0.250000 0.015548 0.878799 O\n0.073579 0.333668 0.051248 O\n0.750000 0.515548 0.621201 O\n0.250000 0.484454 0.378800 O\n0.573004 0.611322 0.291414 O\n0.250000 0.732849 0.636086 O\n0.073003 0.388679 0.708587 O\n0.750000 0.267153 0.363914 O\n0.250000 0.767152 0.136086 O\n0.073578 0.166333 0.551247 O\n0.926422 0.833667 0.448753 O\n0.073004 0.111321 0.208588 O\n0.426421 0.166335 0.551247 O\n",
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{
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"created_at": "2022-09-04T14:35:49.776405Z",
"updated_at": "2022-09-04T14:35:49.776425Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.743638 0.000000 0.000000\n-0.000000 6.109250 0.000000\n0.000000 0.000000 10.444246\nLi Mn P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.499999 0.500000 0.500000 Li\n0.469965 0.750001 0.218985 Mn\n0.030034 0.750001 0.718986 Mn\n0.969966 0.250000 0.281014 Mn\n0.530035 0.250000 0.781015 Mn\n0.088449 0.250000 0.590923 P\n0.411550 0.250000 0.090924 P\n0.911551 0.750001 0.409077 P\n0.588450 0.750001 0.909076 P\n0.278363 0.047817 0.160972 O\n0.734905 0.250000 0.093836 O\n0.221638 0.452181 0.660972 O\n0.786254 0.750001 0.546623 O\n0.213746 0.250000 0.453378 O\n0.286255 0.250000 0.953378 O\n0.713746 0.750001 0.046623 O\n0.234903 0.750001 0.406165 O\n0.721637 0.952182 0.839028 O\n0.721637 0.547818 0.839028 O\n0.265096 0.750001 0.906164 O\n0.221638 0.047817 0.660972 O\n0.278363 0.452181 0.160972 O\n0.778362 0.547818 0.339028 O\n0.778362 0.952182 0.339028 O\n0.765097 0.250000 0.593837 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"P",
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.442058200189352,
"density_atomic": 0.09250847079390186,
"volume": 302.67498489279706,
"volume_molar": 6.5098262984117765,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.543389534482759,
"spacegroup": 62
},
{
"id": "jvasp-97502",
"created_at": "2022-09-04T14:35:49.104180Z",
"updated_at": "2022-09-04T14:35:49.104214Z",
"structure_string": "H12 Cl4 O20\n1.0\n8.812547 0.000000 0.000000\n0.000000 5.389684 -0.000000\n0.000000 0.000000 7.170204\nH Cl O\n12 4 20\ndirect\n0.177970 0.900272 0.064487 H\n0.177970 0.599727 0.064487 H\n0.285360 0.749999 0.214581 H\n0.785360 0.749999 0.285418 H\n0.677970 0.599727 0.435513 H\n0.677970 0.900272 0.435513 H\n0.714640 0.250000 0.785418 H\n0.822030 0.099728 0.935512 H\n0.822030 0.400272 0.935512 H\n0.214640 0.250000 0.714581 H\n0.322030 0.400272 0.564487 H\n0.322030 0.099728 0.564487 H\n0.585082 0.749999 0.802900 Cl\n0.085081 0.749999 0.697100 Cl\n0.914919 0.250000 0.302900 Cl\n0.414919 0.250000 0.197100 Cl\n0.093219 0.528296 0.818316 O\n0.686842 0.749999 0.354522 O\n0.186841 0.749999 0.145478 O\n0.406782 0.028297 0.318316 O\n0.906782 0.471703 0.181684 O\n0.593219 0.528296 0.681684 O\n0.093219 0.971703 0.818316 O\n0.593219 0.971703 0.681684 O\n0.406782 0.471703 0.318316 O\n0.283027 0.250000 0.071349 O\n0.445092 0.749999 0.906771 O\n0.945092 0.749999 0.593229 O\n0.554909 0.250000 0.093229 O\n0.054909 0.250000 0.406771 O\n0.716973 0.749999 0.928651 O\n0.216973 0.749999 0.571348 O\n0.813159 0.250000 0.854522 O\n0.783027 0.250000 0.428651 O\n0.906782 0.028297 0.181684 O\n0.313159 0.250000 0.645478 O\n",
"nsites": 36,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-H-O",
"density": 2.3106556003032255,
"density_atomic": 0.10570760654079842,
"volume": 340.56205771819845,
"volume_molar": 5.69697958081732,
"formula_full": "H12 Cl4 O20",
"formula_reduced": "H3ClO5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 2.5704068408333334,
"spacegroup": 62
}
]
}