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"structure_string": "Nb8 Cr2 S16\n1.0\n3.351594 -5.805132 0.000000\n3.351594 5.805132 -0.000000\n0.000000 0.000000 12.005228\nNb Cr S\n8 2 16\ndirect\n0.506450 0.012901 0.750000 Nb\n0.493549 0.506450 0.250000 Nb\n0.012901 0.506450 0.250000 Nb\n0.987098 0.493548 0.750000 Nb\n0.506450 0.493549 0.750000 Nb\n0.493548 0.987098 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.333332 0.666666 0.385001 S\n0.666666 0.333332 0.885001 S\n0.666666 0.333332 0.615000 S\n0.333332 0.666666 0.115000 S\n0.667014 0.833506 0.881543 S\n0.332985 0.166493 0.381543 S\n0.833506 0.166492 0.381543 S\n0.332985 0.166493 0.118457 S\n0.166492 0.833506 0.618457 S\n0.166493 0.332985 0.881543 S\n0.667014 0.833506 0.618457 S\n0.833506 0.667014 0.381543 S\n0.833506 0.667014 0.118457 S\n0.833506 0.166492 0.118457 S\n0.166493 0.332985 0.618457 S\n0.166492 0.833506 0.881543 S\n",
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{
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"structure_string": "Mn2 V2 H8 O4 F10\n1.0\n5.839789 0.002587 -2.857501\n-1.918849 6.272081 3.469942\n0.008851 -0.016844 7.424268\nMn V H O F\n2 2 8 4 10\ndirect\n-0.000000 -0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.477844 0.195446 0.989415 H\n0.792631 0.304040 0.510615 H\n0.522022 0.010609 0.804036 H\n0.207011 0.489413 0.695440 H\n0.522157 0.804555 0.010585 H\n0.207369 0.695961 0.489385 H\n0.477978 0.989392 0.195964 H\n0.792989 0.510588 0.304559 H\n0.267014 0.570332 0.570178 O\n0.626503 0.929809 0.929658 O\n0.373498 0.070192 0.070342 O\n0.732986 0.429669 0.429821 O\n0.079159 0.337633 0.910495 F\n0.930447 0.250030 0.249970 F\n0.069553 0.749971 0.750030 F\n0.079389 0.911131 0.337427 F\n0.331029 0.589499 0.162373 F\n0.920841 0.662368 0.089505 F\n0.669169 0.837426 0.411127 F\n0.920610 0.088870 0.662573 F\n0.668971 0.410502 0.837626 F\n0.330831 0.162575 0.588873 F\n",
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{
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"structure_string": "Th2 B8 O16\n1.0\n7.645317 -0.005614 3.378387\n6.482821 4.052645 3.378387\n-0.016916 -0.004846 7.326590\nTh B O\n2 8 16\ndirect\n0.192642 0.807357 0.750001 Th\n0.807357 0.192644 0.250000 Th\n0.452724 0.829556 0.008693 B\n0.547275 0.170445 0.991307 B\n0.829554 0.452726 0.508693 B\n0.170445 0.547276 0.491307 B\n0.000437 0.607650 0.203539 B\n0.607649 0.000437 0.703539 B\n0.999562 0.392351 0.796462 B\n0.392349 0.999564 0.296462 B\n0.935447 0.329215 0.703782 O\n0.708725 0.187468 0.986911 O\n0.812532 0.291275 0.513090 O\n0.329213 0.935448 0.203782 O\n0.064552 0.670786 0.296219 O\n0.670785 0.064553 0.796219 O\n0.506509 0.808332 0.491053 O\n0.070589 0.361724 0.332804 O\n0.493490 0.191669 0.508948 O\n0.808330 0.506510 0.991053 O\n0.638275 0.929412 0.167197 O\n0.187467 0.708726 0.486911 O\n0.361724 0.070589 0.832804 O\n0.929410 0.638277 0.667197 O\n0.191668 0.493491 0.008948 O\n0.291274 0.812533 0.013090 O\n",
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"structure_string": "K6 Be2 P2 C2 O14\n1.0\n0.000000 5.275826 0.021828\n8.063250 0.000000 0.000000\n0.000000 -0.665200 -8.970031\nK Be P C O\n6 2 2 2 14\ndirect\n0.203101 0.750000 0.079916 K\n0.737282 0.982398 0.296514 K\n0.737282 0.517602 0.296514 K\n0.262719 0.482398 0.703486 K\n0.262719 0.017602 0.703486 K\n0.796900 0.250000 0.920083 K\n0.211098 0.250000 0.372690 Be\n0.788903 0.750000 0.627310 Be\n0.736669 0.250000 0.561880 P\n0.263331 0.750000 0.438119 P\n0.341136 0.250000 0.101862 C\n0.658865 0.750000 0.898138 C\n0.428547 0.750000 0.844179 O\n0.758783 0.091311 0.655461 O\n0.758783 0.408689 0.655461 O\n0.471624 0.250000 0.468739 O\n0.046071 0.750000 0.548856 O\n0.953930 0.250000 0.451144 O\n0.718929 0.750000 0.040519 O\n0.241218 0.591311 0.344539 O\n0.241218 0.908689 0.344539 O\n0.571454 0.250000 0.155820 O\n0.156893 0.250000 0.195004 O\n0.843107 0.750000 0.804996 O\n0.528376 0.750000 0.531261 O\n0.281072 0.250000 0.959481 O\n",
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"created_at": "2022-09-04T14:38:31.122041Z",
"updated_at": "2022-09-04T14:38:31.122058Z",
"structure_string": "Li2 V4 P4 O16\n1.0\n0.000000 4.749440 0.013420\n10.156274 0.000000 0.000000\n0.000000 -0.110817 -5.843633\nLi V P O\n2 4 4 16\ndirect\n0.750008 0.748309 0.250016 Li\n0.249992 0.248309 0.749984 Li\n0.275660 0.975635 0.002708 V\n0.224335 0.520994 0.497290 V\n0.724340 0.475635 0.997292 V\n0.775664 0.020994 0.502709 V\n0.837737 0.156737 0.003931 P\n0.662273 0.339892 0.496078 P\n0.337727 0.839892 0.503922 P\n0.162263 0.656736 -0.003931 P\n0.526146 0.420036 0.292071 O\n0.518093 0.144542 0.989743 O\n0.559734 0.197225 0.502086 O\n0.940261 0.299404 0.997947 O\n0.981915 0.352082 0.510274 O\n0.512334 0.411683 0.705080 O\n0.012323 0.584957 0.205083 O\n0.018084 0.852081 0.489725 O\n0.481907 0.644542 0.010257 O\n0.440265 0.697225 0.497913 O\n0.059738 0.799403 0.002052 O\n0.973874 0.076583 0.207927 O\n0.487665 0.911682 0.294920 O\n0.473854 0.920036 0.707929 O\n0.026125 0.576583 0.792073 O\n0.987676 0.084957 0.794917 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.520260823809056,
"density_atomic": 0.09224373347643336,
"volume": 281.8619652536347,
"volume_molar": 6.528509344798527,
"formula_full": "Li2 V4 P4 O16",
"formula_reduced": "LiV2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 3.0942667230769234,
"spacegroup": 14
},
{
"id": "jvasp-40245",
"created_at": "2022-09-04T14:38:31.303275Z",
"updated_at": "2022-09-04T14:38:31.303292Z",
"structure_string": "Rb2 Zn2 H4 Se4 Br2 O12\n1.0\n0.000000 6.510348 0.011376\n6.132864 0.000000 0.000000\n0.000000 -2.430922 -10.564017\nRb Zn H Se Br O\n2 2 4 4 2 12\ndirect\n0.000000 0.833424 0.250000 Rb\n0.000000 0.166575 0.750000 Rb\n0.500000 0.451325 0.250000 Zn\n0.500000 0.548675 0.750000 Zn\n0.071595 0.344074 0.091298 H\n0.928406 0.344074 0.408701 H\n0.071595 0.655925 0.591298 H\n0.928406 0.655925 0.908702 H\n0.705357 0.311747 0.013766 Se\n0.294643 0.311747 0.486234 Se\n0.705358 0.688252 0.513766 Se\n0.294643 0.688252 0.986234 Se\n0.500000 0.951541 0.750000 Br\n0.500000 0.048458 0.250000 Br\n0.968009 0.217109 0.078936 O\n0.683972 0.520509 0.115086 O\n0.242698 0.547554 0.114957 O\n0.757302 0.547554 0.385043 O\n0.316029 0.520509 0.384914 O\n0.031991 0.217109 0.421064 O\n0.968009 0.782891 0.578936 O\n0.683972 0.479491 0.615086 O\n0.242698 0.452445 0.614957 O\n0.757303 0.452445 0.885043 O\n0.316029 0.479491 0.884914 O\n0.031992 0.782891 0.921064 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Rb",
"Zn",
"H",
"Se",
"Br",
"O"
],
"chemical_system": "Br-H-O-Rb-Se-Zn",
"density": 3.8338060984010807,
"density_atomic": 0.06166679550265065,
"volume": 421.62074075800535,
"volume_molar": 9.765613262231449,
"formula_full": "Rb2 Zn2 H4 Se4 Br2 O12",
"formula_reduced": "RbZnH2Se2BrO6",
"formula_anonymous": "ABCD2E2F6",
"energy_above_hull": 1.7815255567948711,
"spacegroup": 13
}
]
}