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{
"id": "jvasp-25189",
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{
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"formula_full": "Li2 Mn2 F8",
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{
"id": "jvasp-12821",
"created_at": "2022-09-04T14:38:30.323782Z",
"updated_at": "2022-09-04T14:38:30.323815Z",
"structure_string": "K12 B4 S12\n1.0\n6.231085 0.000000 0.000000\n0.000000 9.143032 -4.037513\n0.000000 -0.130724 12.588965\nK B S\n12 4 12\ndirect\n0.958169 0.891094 0.649758 K\n0.041830 0.108906 0.350243 K\n0.541830 0.891094 0.149757 K\n0.682254 0.220626 0.605419 K\n0.182255 0.779374 0.894582 K\n0.317745 0.779374 0.394582 K\n0.817744 0.220626 0.105419 K\n0.789677 0.541069 0.912486 K\n0.289677 0.458931 0.587515 K\n0.210323 0.458931 0.087515 K\n0.710322 0.541069 0.412485 K\n0.458169 0.108906 0.850243 K\n0.855539 0.731399 0.241756 B\n0.644459 0.731399 0.741756 B\n0.144460 0.268601 0.758245 B\n0.355540 0.268601 0.258245 B\n0.689467 0.850644 0.896314 S\n0.559540 0.215395 0.339975 S\n0.059541 0.784604 0.160026 S\n0.189467 0.149357 0.603687 S\n0.310533 0.149356 0.103686 S\n0.810532 0.850644 0.396314 S\n0.813580 0.569703 0.667533 S\n0.313580 0.430297 0.832468 S\n0.186420 0.430297 0.332468 S\n0.686419 0.569703 0.167533 S\n0.440459 0.784605 0.660026 S\n0.940459 0.215396 0.839975 S\n",
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{
"id": "jvasp-12812",
"created_at": "2022-09-04T14:38:30.354562Z",
"updated_at": "2022-09-04T14:38:30.354591Z",
"structure_string": "Rb12 Tl4 O12\n1.0\n0.000000 7.852954 -0.045493\n7.132241 0.000000 0.000000\n0.000000 -0.747258 -11.539419\nRb Tl O\n12 4 12\ndirect\n0.944034 0.871129 0.344168 Rb\n0.944034 0.628870 0.844168 Rb\n0.360750 0.187183 0.425439 Rb\n0.629598 0.295916 0.689284 Rb\n0.370401 0.795916 0.810716 Rb\n0.370401 0.704084 0.310715 Rb\n0.629598 0.204084 0.189284 Rb\n0.360750 0.312817 0.925439 Rb\n0.639249 0.812817 0.574561 Rb\n0.639249 0.687183 0.074561 Rb\n0.055965 0.371129 0.155832 Rb\n0.055965 0.128870 0.655832 Rb\n0.165605 0.903970 0.070644 Tl\n0.834394 0.096030 0.929356 Tl\n0.165605 0.596030 0.570644 Tl\n0.834394 0.403970 0.429356 Tl\n0.691235 0.930829 0.803141 O\n0.890186 0.966363 0.107051 O\n0.109814 0.466363 0.392948 O\n0.737937 0.371288 0.962146 O\n0.262062 0.871288 0.537854 O\n0.262062 0.628712 0.037854 O\n0.737937 0.128712 0.462146 O\n0.691236 0.569171 0.303141 O\n0.109813 0.033637 0.892948 O\n0.308764 0.069171 0.196859 O\n0.308763 0.430829 0.696859 O\n0.890186 0.533637 0.607051 O\n",
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{
"id": "jvasp-42526",
"created_at": "2022-09-04T14:38:30.706142Z",
"updated_at": "2022-09-04T14:38:30.706168Z",
"structure_string": "Na12 Mn4 O12\n1.0\n0.000000 5.777126 0.034066\n12.391761 0.000000 0.000000\n0.000000 -3.278803 -5.360747\nNa Mn O\n12 4 12\ndirect\n0.427805 0.777237 0.138151 Na\n0.467307 0.515138 0.245592 Na\n0.532693 0.015138 0.254407 Na\n0.572196 0.277237 0.361848 Na\n0.948416 0.399415 0.289965 Na\n0.051585 0.899415 0.210035 Na\n0.948416 0.100585 0.789965 Na\n0.051585 0.600585 0.710035 Na\n0.427805 0.722763 0.638151 Na\n0.467308 0.984862 0.745593 Na\n0.532694 0.484862 0.754407 Na\n0.572196 0.222763 0.861849 Na\n0.098630 0.339870 0.828381 Mn\n0.901371 0.839870 0.671619 Mn\n0.098630 0.160130 0.328380 Mn\n0.901371 0.660130 0.171619 Mn\n0.531145 0.629860 0.990905 O\n0.814708 0.066797 0.119253 O\n0.059529 0.264121 0.072937 O\n0.531144 0.870140 0.490905 O\n0.940472 0.764121 0.427063 O\n0.814709 0.433203 0.619253 O\n0.185292 0.566797 0.380747 O\n0.059529 0.235879 0.572937 O\n0.468857 0.129860 0.509095 O\n0.940472 0.735879 0.927063 O\n0.185293 0.933203 0.880747 O\n0.468856 0.370140 0.009095 O\n",
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"volume": 382.385148922551,
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"formula_full": "Na12 Mn4 O12",
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},
{
"id": "jvasp-20948",
"created_at": "2022-09-04T14:38:30.572590Z",
"updated_at": "2022-09-04T14:38:30.572620Z",
"structure_string": "K8 Ta4 F28\n1.0\n0.000000 5.802316 -0.012428\n12.705844 0.000000 0.000000\n0.000000 -0.026461 -8.506803\nK Ta F\n8 4 28\ndirect\n0.764805 0.218004 0.943747 K\n0.235196 0.718004 0.556253 K\n0.235195 0.781996 0.056253 K\n0.764805 0.281996 0.443747 K\n0.235892 0.060283 0.679836 K\n0.764109 0.560283 0.820164 K\n0.764109 0.939717 0.320164 K\n0.235892 0.439717 0.179836 K\n0.275701 0.127541 0.219601 Ta\n0.724300 0.627541 0.280399 Ta\n0.275701 0.372458 0.719601 Ta\n0.724300 0.872458 0.780399 Ta\n0.535451 0.742139 0.793910 F\n0.043741 0.256514 0.696652 F\n0.464550 0.257861 0.206089 F\n0.535451 0.757861 0.293911 F\n0.464550 0.242139 0.706089 F\n0.530916 0.609753 0.089314 F\n0.957321 0.606789 0.110351 F\n0.957321 0.893211 0.610350 F\n0.042680 0.393211 0.889649 F\n0.469084 0.109753 0.410686 F\n0.956259 0.756514 0.803348 F\n0.042680 0.106789 0.389650 F\n0.956259 0.743485 0.303348 F\n0.189423 0.121612 -0.002989 F\n0.213823 0.975229 0.212500 F\n0.786178 0.475229 0.287501 F\n0.786178 0.024771 0.787500 F\n0.213823 0.524771 0.712499 F\n0.530916 0.890247 0.589314 F\n0.810578 0.621612 0.502989 F\n0.810578 0.878388 0.002989 F\n0.189423 0.378388 0.497011 F\n0.569281 0.076369 0.128053 F\n0.430719 0.576369 0.371948 F\n0.430719 0.923631 0.871947 F\n0.569281 0.423631 0.628052 F\n0.043741 0.243486 0.196652 F\n0.469085 0.390247 0.910686 F\n",
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{
"id": "jvasp-12896",
"created_at": "2022-09-04T14:38:30.605583Z",
"updated_at": "2022-09-04T14:38:30.605611Z",
"structure_string": "Pt4 I8\n1.0\n0.000000 6.711074 0.050032\n8.701878 0.000000 0.000000\n0.000000 -1.510726 -6.777316\nPt I\n4 8\ndirect\n0.239024 0.626957 0.496829 Pt\n0.760975 0.126957 0.003172 Pt\n0.760975 0.373043 0.503172 Pt\n0.239024 0.873043 -0.003171 Pt\n0.463861 0.833210 0.733405 I\n0.536138 0.333210 0.766596 I\n0.536138 0.166791 0.266595 I\n0.463861 0.666791 0.233405 I\n0.984193 0.914481 0.229377 I\n0.015806 0.414481 0.270623 I\n0.015806 0.085519 0.770623 I\n0.984193 0.585519 0.729378 I\n",
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{
"id": "jvasp-26779",
"created_at": "2022-09-04T14:38:30.673620Z",
"updated_at": "2022-09-04T14:38:30.673655Z",
"structure_string": "Os4 Cl16 O4\n1.0\n0.000000 9.211480 -0.049334\n5.555295 0.000000 0.000000\n0.000000 -3.968438 -11.182040\nOs Cl O\n4 16 4\ndirect\n0.230145 0.604681 0.968604 Os\n0.769855 0.395318 0.031395 Os\n0.769855 0.104681 0.531395 Os\n0.230145 0.895318 0.468604 Os\n0.895397 0.688561 0.162227 Cl\n0.461489 0.746299 0.586664 Cl\n0.895397 0.811438 0.662227 Cl\n0.728264 0.690469 0.890501 Cl\n0.538510 0.246299 0.913336 Cl\n0.461490 0.753700 0.086664 Cl\n0.300225 0.753060 0.314308 Cl\n0.271736 0.190469 0.609498 Cl\n0.699775 0.246939 0.685691 Cl\n0.104603 0.188561 0.337773 Cl\n0.104603 0.311438 0.837773 Cl\n0.538510 0.253700 0.413336 Cl\n0.728264 0.809530 0.390501 Cl\n0.300225 0.746939 0.814308 Cl\n0.699775 0.253060 0.185691 Cl\n0.271736 0.309530 0.109498 Cl\n0.904386 0.293058 0.514592 O\n0.904387 0.206941 0.014592 O\n0.095613 0.793058 0.985408 O\n0.095613 0.706941 0.485408 O\n",
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{
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"created_at": "2022-09-04T14:38:30.742384Z",
"updated_at": "2022-09-04T14:38:30.742415Z",
"structure_string": "Mn4 As4 O16\n1.0\n0.000000 4.829567 0.032278\n9.057782 0.000000 0.000000\n0.000000 -4.349379 -6.695700\nMn As O\n4 4 16\ndirect\n-0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.815092 0.680798 0.780258 As\n0.815092 0.819201 0.280258 As\n0.184908 0.319201 0.219742 As\n0.184908 0.180799 0.719742 As\n0.478425 0.621422 0.783842 O\n0.177833 0.622570 0.991726 O\n0.521575 0.121422 0.716158 O\n0.747665 0.622242 0.556648 O\n0.822167 0.377430 0.008273 O\n0.252335 0.122242 0.943352 O\n0.863177 0.871860 0.771104 O\n0.521575 0.378577 0.216158 O\n0.136823 0.371860 0.728896 O\n0.478425 0.878577 0.283842 O\n0.863177 0.628140 0.271104 O\n0.252335 0.377758 0.443352 O\n0.822167 0.122570 0.508273 O\n0.747665 0.877758 0.056648 O\n0.136823 0.128140 0.228896 O\n0.177833 0.877429 0.491727 O\n",
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{
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"created_at": "2022-09-04T14:38:30.839577Z",
"updated_at": "2022-09-04T14:38:30.839601Z",
"structure_string": "Tl12 Ag4 Te8\n1.0\n7.611935 0.000000 0.000000\n0.000000 8.889505 -4.441374\n0.000000 0.072065 11.190665\nTl Ag Te\n12 4 8\ndirect\n0.289781 0.332844 0.413751 Tl\n0.492329 0.963651 0.235283 Tl\n0.489848 0.512915 0.209253 Tl\n0.510153 0.487084 0.790748 Tl\n0.007671 0.463651 0.235283 Tl\n0.989848 0.987084 0.790748 Tl\n0.789781 0.167155 0.586249 Tl\n0.710220 0.667155 0.586249 Tl\n0.992330 0.536348 0.764717 Tl\n0.010152 0.012915 0.209253 Tl\n0.210220 0.832844 0.413752 Tl\n0.507671 0.036348 0.764717 Tl\n0.669419 0.175692 0.093658 Ag\n0.330582 0.824307 0.906343 Ag\n0.830582 0.675691 0.093658 Ag\n0.169419 0.324308 0.906343 Ag\n0.274744 0.147425 0.040115 Te\n0.229023 0.190394 0.626003 Te\n0.770977 0.809605 0.373997 Te\n0.270977 0.690394 0.626004 Te\n0.729024 0.309605 0.373997 Te\n0.225256 0.647424 0.040115 Te\n0.725256 0.852574 0.959885 Te\n0.774745 0.352575 0.959885 Te\n",
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},
{
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"created_at": "2022-09-04T14:38:31.308298Z",
"updated_at": "2022-09-04T14:38:31.308316Z",
"structure_string": "Na6 Y2 Cl12\n1.0\n0.000000 6.753840 -0.027092\n7.261680 0.000000 0.000000\n0.000000 -6.596164 -10.071224\nNa Y Cl\n6 2 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n0.289840 0.913729 0.257451 Na\n0.710160 0.413729 0.242549 Na\n0.710160 0.086271 0.742549 Na\n0.289840 0.586271 0.757451 Na\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.094893 0.563039 0.241701 Cl\n0.905107 0.063039 0.258298 Cl\n0.612095 0.179730 0.431165 Cl\n0.387905 0.679730 0.068834 Cl\n0.387906 0.820270 0.568834 Cl\n0.247531 0.308292 0.579274 Cl\n0.752469 0.691708 0.420725 Cl\n0.752470 0.808292 0.920725 Cl\n0.247531 0.191708 0.079274 Cl\n0.094893 0.936961 0.741701 Cl\n0.612095 0.320270 0.931165 Cl\n0.905107 0.436961 0.758298 Cl\n",
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"Cl"
],
"chemical_system": "Cl-Na-Y",
"density": 2.4852315632320385,
"density_atomic": 0.04038502596049507,
"volume": 495.233060381443,
"volume_molar": 14.911815993113144,
"formula_full": "Na6 Y2 Cl12",
"formula_reduced": "Na3YCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 5.551115123125783e-17,
"spacegroup": 14
},
{
"id": "jvasp-56628",
"created_at": "2022-09-04T14:38:31.069884Z",
"updated_at": "2022-09-04T14:38:31.069902Z",
"structure_string": "Fe4 Te4 O12 F4\n1.0\n0.000000 5.093194 0.016154\n5.051628 0.000000 0.000000\n0.000000 -3.508440 -12.469576\nFe Te O F\n4 4 12 4\ndirect\n0.110588 0.759797 0.073096 Fe\n0.889412 0.240203 0.926904 Fe\n0.889412 0.259797 0.426904 Fe\n0.110588 0.740203 0.573096 Fe\n0.319283 0.787173 0.830972 Te\n0.319283 0.712828 0.330972 Te\n0.680717 0.287173 0.669029 Te\n0.680717 0.212827 0.169029 Te\n0.063877 0.584066 0.201823 O\n0.936123 0.084066 0.298177 O\n0.867271 0.431296 0.569174 O\n0.132728 0.568705 0.430827 O\n0.550214 0.096876 0.837910 O\n0.936123 0.415935 0.798177 O\n0.449786 0.596876 0.662090 O\n0.867271 0.068704 0.069174 O\n0.063877 0.915935 0.701823 O\n0.132728 0.931296 0.930827 O\n0.550214 0.403124 0.337910 O\n0.449785 0.903124 0.162090 O\n0.247981 0.067542 0.515446 F\n0.247981 0.432458 0.015446 F\n0.752019 0.567542 0.984555 F\n0.752019 0.932459 0.484554 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Fe",
"Te",
"O",
"F"
],
"chemical_system": "F-Fe-O-Te",
"density": 5.189553910039793,
"density_atomic": 0.0748730811638602,
"volume": 320.5424383093819,
"volume_molar": 8.043132012719642,
"formula_full": "Fe4 Te4 O12 F4",
"formula_reduced": "FeTeO3F",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.868434008194444,
"spacegroup": 14
}
]
}