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{
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{
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"structure_string": "V8 O12 F4\n1.0\n-4.640179 0.011848 0.020254\n-0.003733 -5.833981 -0.008188\n0.309480 2.888560 9.294926\nV O F\n8 12 4\ndirect\n0.541883 0.855864 0.232766 V\n0.487531 0.139431 0.745128 V\n0.463744 0.395257 0.270057 V\n0.469504 0.609355 0.751289 V\n0.984288 0.238563 0.494097 V\n0.013913 0.503009 0.991225 V\n0.045260 -0.006066 0.004740 V\n0.998209 0.764598 0.507246 V\n0.792343 0.052658 0.602153 O\n0.809788 0.798329 0.096174 O\n0.702141 0.677276 0.353067 O\n0.702414 0.427644 0.848457 O\n0.688445 0.172390 0.345586 O\n0.284338 0.322128 0.645261 O\n0.306281 0.826852 0.654923 O\n0.309315 0.079133 0.156370 O\n0.199000 0.197525 0.901991 O\n0.209170 0.700914 0.898904 O\n0.186429 0.457841 0.406777 O\n0.301091 0.573694 0.149489 O\n0.790434 0.549623 0.601979 F\n0.205107 0.945177 0.394328 F\n0.703717 0.922296 0.850245 F\n0.805650 0.296499 0.097745 F\n",
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{
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"structure_string": "Ti3 B4 Mo1\n1.0\n3.052029 -0.000000 0.000000\n0.000000 4.547723 0.028775\n-0.000000 -0.000777 6.041185\nTi B Mo\n3 4 1\ndirect\n0.500000 0.875819 0.175032 Ti\n-0.000000 0.380584 0.328033 Ti\n-0.000000 0.117952 0.822732 Ti\n0.500000 0.101243 0.529354 B\n0.500000 0.398898 0.029138 B\n-0.000000 0.901633 0.468913 B\n-0.000000 0.601561 0.968880 B\n0.500000 0.622305 0.677911 Mo\n",
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{
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{
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"structure_string": "H3 C6 S1 N1 O2\n1.0\n3.762837 0.014676 0.724225\n0.443411 4.868445 0.514676\n-0.039192 0.032541 7.436941\nH C S N O\n3 6 1 1 2\ndirect\n0.217343 0.387698 0.242438 H\n0.154742 0.371393 0.604129 H\n0.492031 0.223574 0.902094 H\n0.346242 0.226275 0.326721 C\n0.312409 0.217744 0.520648 C\n0.493050 0.983455 0.593920 C\n0.558171 0.000615 0.256681 C\n0.530831 0.852822 0.778851 C\n0.671608 0.888505 0.078230 C\n0.703796 0.776199 0.427407 S\n0.539495 0.012797 0.920694 N\n0.569122 0.597931 0.798004 O\n0.876692 0.675391 0.070174 O\n",
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"structure_string": "K2 Sn1 H6 O6\n1.0\n5.327071 -0.079390 1.823421\n1.278111 5.172080 1.823421\n-0.102969 -0.079390 5.629559\nK Sn H O\n2 1 6 6\ndirect\n0.292316 0.292316 0.292316 K\n0.707684 0.707684 0.707684 K\n0.000000 0.000000 0.000000 Sn\n0.373169 0.810571 0.239051 H\n0.239051 0.373170 0.810571 H\n0.810571 0.239051 0.373170 H\n0.626830 0.189429 0.760949 H\n0.760949 0.626830 0.189429 H\n0.189429 0.760949 0.626831 H\n0.189225 0.802243 0.297612 O\n0.297612 0.189225 0.802243 O\n0.802242 0.297612 0.189225 O\n0.810775 0.197757 0.702388 O\n0.702388 0.810775 0.197757 O\n0.197757 0.702388 0.810775 O\n",
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{
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"structure_string": "Li40 Tl8 O32\n1.0\n4.742515 -0.000000 0.000000\n0.000000 13.298863 0.000000\n-0.000000 0.000000 13.298863\nLi Tl O\n40 8 32\ndirect\n0.750001 0.879778 0.120222 Li\n0.816031 0.390422 0.141599 Li\n0.316030 0.141599 0.109578 Li\n0.750001 0.250000 0.750000 Li\n0.250000 0.750000 0.250000 Li\n0.250000 0.250000 0.750000 Li\n0.750001 0.750000 0.250000 Li\n0.157641 0.750000 0.750000 Li\n0.657642 0.750000 0.750000 Li\n0.842360 0.250000 0.250000 Li\n0.342359 0.250000 0.250000 Li\n0.750001 0.487964 0.512036 Li\n0.250000 0.987964 0.487964 Li\n0.250000 0.512036 0.012036 Li\n0.750001 0.012036 0.987964 Li\n0.250000 0.512036 0.487964 Li\n0.750001 0.012036 0.512036 Li\n0.750001 0.487964 0.987964 Li\n0.816031 0.109578 0.358401 Li\n0.316030 0.358401 0.390422 Li\n0.683971 0.641599 0.890422 Li\n0.683971 0.858401 0.609577 Li\n0.250000 0.379778 0.879778 Li\n0.250000 0.120222 0.620221 Li\n0.750001 0.620221 0.379778 Li\n0.250000 0.120222 0.879778 Li\n0.750001 0.620221 0.120222 Li\n0.250000 0.379778 0.620221 Li\n0.816031 0.109578 0.141599 Li\n0.816031 0.390422 0.358401 Li\n0.750001 0.879778 0.379778 Li\n0.316030 0.358401 0.109578 Li\n0.683971 0.641599 0.609577 Li\n0.183970 0.890422 0.641599 Li\n0.183970 0.609577 0.858401 Li\n0.683971 0.858401 0.890422 Li\n0.183970 0.890422 0.858401 Li\n0.183970 0.609577 0.641599 Li\n0.316030 0.141599 0.390422 Li\n0.250000 0.987964 0.012036 Li\n0.210813 0.750000 0.477000 Tl\n0.789188 0.250000 0.977000 Tl\n0.289188 0.977000 0.250000 Tl\n0.710813 0.023000 0.750000 Tl\n0.710813 0.477000 0.750000 Tl\n0.210813 0.750000 0.023000 Tl\n0.289188 0.523000 0.250000 Tl\n0.789188 0.250000 0.523000 Tl\n0.531743 0.489670 0.386362 O\n0.968258 0.613637 0.510330 O\n0.968258 0.886362 0.989670 O\n0.468258 0.510330 0.886362 O\n0.468258 0.989670 0.613637 O\n0.531743 0.010330 0.113637 O\n0.974648 0.863850 0.250000 O\n0.586019 0.250000 0.134345 O\n0.586019 0.250000 0.365654 O\n0.086019 0.365654 0.250000 O\n0.913982 0.634345 0.750000 O\n0.913982 0.865654 0.750000 O\n0.413982 0.750000 0.634345 O\n0.413982 0.750000 0.865654 O\n0.031743 0.113637 0.489670 O\n0.974648 0.636150 0.250000 O\n0.474647 0.250000 0.863850 O\n0.086019 0.134345 0.250000 O\n0.025353 0.136150 0.750000 O\n0.025353 0.363850 0.750000 O\n0.525354 0.750000 0.136150 O\n0.525354 0.750000 0.363850 O\n0.468258 0.510330 0.613637 O\n0.968258 0.886362 0.510330 O\n0.968258 0.613637 0.989670 O\n0.468258 0.989670 0.886362 O\n0.531743 0.010330 0.386362 O\n0.031743 0.386362 0.010330 O\n0.031743 0.113637 0.010330 O\n0.031743 0.386362 0.489670 O\n0.474647 0.250000 0.636150 O\n0.531743 0.489670 0.113637 O\n",
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},
{
"id": "jvasp-42519",
"created_at": "2022-09-04T14:37:51.377380Z",
"updated_at": "2022-09-04T14:37:51.377413Z",
"structure_string": "Mn6 O8 F4\n1.0\n4.574142 -0.000000 0.000000\n0.000000 4.574142 0.000000\n0.000000 0.000000 9.021535\nMn O F\n6 8 4\ndirect\n0.000000 0.000000 0.183143 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.816857 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.316857 Mn\n0.500000 0.500000 0.683144 Mn\n0.803920 0.196080 0.664357 O\n0.803920 0.196080 0.335644 O\n0.696080 0.696080 0.835644 O\n0.696080 0.696080 0.164356 O\n0.303920 0.303920 0.164356 O\n0.196080 0.803920 0.664357 O\n0.196080 0.803920 0.335644 O\n0.303920 0.303920 0.835644 O\n0.685291 0.685291 0.500000 F\n0.185291 0.814708 0.000000 F\n0.314709 0.314709 0.500000 F\n0.814708 0.185291 0.000000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.694389252849326,
"density_atomic": 0.09536143577670908,
"volume": 188.7555472858798,
"volume_molar": 6.315069305480023,
"formula_full": "Mn6 O8 F4",
"formula_reduced": "Mn3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 2.679035143237548,
"spacegroup": 136
}
]
}