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{
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"structure_string": "Ba1 Pb2 C2 O6 F2\n1.0\n4.924220 -0.022563 6.705105\n2.181344 4.414768 6.705105\n-0.036502 -0.022563 8.318956\nBa Pb C O F\n1 2 2 6 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.214478 0.214479 0.214478 Pb\n0.785521 0.785523 0.785523 Pb\n0.431161 0.431162 0.431162 C\n0.568838 0.568840 0.568839 C\n0.719179 0.288600 0.288600 O\n0.280820 0.711402 0.711401 O\n0.288599 0.288600 0.719179 O\n0.711400 0.711402 0.280822 O\n0.711400 0.280822 0.711401 O\n0.288599 0.719180 0.288600 O\n0.311364 0.311365 0.311365 F\n0.688635 0.688637 0.688636 F\n",
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{
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"structure_string": "Na1 Cr1 H8 N2 F6\n1.0\n0.000000 -4.259528 4.259528\n-4.259528 4.259528 -0.000000\n-0.000000 -4.259528 -4.259528\nNa Cr H N F\n1 1 8 2 6\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.180090 0.639820 0.819911 H\n0.459730 0.639820 0.819911 H\n0.180090 0.360181 0.540271 H\n0.180090 0.360181 0.819911 H\n0.819911 0.639820 0.180090 H\n0.819911 0.360181 0.180090 H\n0.540271 0.360181 0.180090 H\n0.819911 0.639820 0.459730 H\n0.750000 0.500000 0.250000 N\n0.250000 0.500000 0.750000 N\n0.773854 0.000000 0.773854 F\n0.226146 0.000000 0.226146 F\n0.226146 0.452292 0.226146 F\n0.773854 0.000000 0.226148 F\n0.226148 0.000000 0.773854 F\n0.773854 0.547706 0.773854 F\n",
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{
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"created_at": "2022-09-04T14:37:38.295733Z",
"updated_at": "2022-09-04T14:37:38.295764Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.347356 -0.000035 0.000047\n-1.673708 2.898874 0.000105\n0.000480 0.001716 35.992021\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.666653 0.333360 0.415036 Te\n0.666568 0.333222 0.520666 Te\n0.333246 0.666536 0.098586 Mo\n0.333293 0.666622 0.467870 Mo\n0.666824 0.333527 0.274520 Mo\n0.666648 0.333318 0.661974 W\n0.333460 0.666802 0.320822 Se\n0.333286 0.666599 0.708416 Se\n0.333528 0.666918 0.228199 Se\n0.333351 0.666697 0.615455 Se\n0.666606 0.333257 0.056429 S\n0.666547 0.333150 0.140775 S\n",
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{
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"structure_string": "Na2 Al2 P2 O8 F2\n1.0\n5.067300 -0.013886 -1.388030\n-1.711965 4.769371 -1.388030\n0.001402 0.001986 6.934571\nNa Al P O F\n2 2 2 8 2\ndirect\n0.332050 0.667952 0.750000 Na\n0.667951 0.332049 0.250000 Na\n-0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.682807 0.317193 0.750000 P\n0.317194 0.682807 0.250000 P\n0.304828 0.885769 0.122304 O\n0.114231 0.695173 0.377696 O\n0.238581 0.378923 0.096933 O\n0.621077 0.761419 0.403067 O\n0.761419 0.621077 0.903067 O\n0.378923 0.238581 0.596933 O\n0.695173 0.114231 0.877696 O\n0.885769 0.304827 0.622304 O\n0.929458 0.070541 0.250000 F\n0.070542 0.929459 0.750000 F\n",
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{
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"structure_string": "Na8 Al6 Si6 Cl2 O24\n1.0\n8.925604 -0.000000 0.000000\n0.000000 8.925604 -0.000000\n-0.000000 -0.000000 8.925604\nNa Al Si Cl O\n8 6 6 2 24\ndirect\n0.324315 0.324315 0.675685 Na\n0.675685 0.324315 0.324315 Na\n0.675685 0.675685 0.675685 Na\n0.175685 0.175685 0.175685 Na\n0.175685 0.824315 0.824315 Na\n0.824315 0.824315 0.175685 Na\n0.324315 0.675685 0.324315 Na\n0.824315 0.175685 0.824315 Na\n0.750000 0.000000 0.500000 Al\n0.000000 0.500000 0.750000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.250000 0.000000 0.500000 Al\n0.000000 0.500000 0.250000 Al\n0.500000 0.000000 0.750000 Si\n0.750000 0.500000 0.000000 Si\n0.000000 0.750000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.500000 0.000000 0.250000 Si\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.351486 0.361710 0.933764 O\n0.851485 0.566235 0.138290 O\n0.933764 0.351486 0.361710 O\n0.851485 0.433764 0.861710 O\n0.861710 0.148514 0.566235 O\n0.933764 0.648514 0.638289 O\n0.566235 0.138290 0.851485 O\n0.066235 0.648514 0.361710 O\n0.148514 0.433764 0.138290 O\n0.351486 0.638289 0.066235 O\n0.148514 0.566235 0.861710 O\n0.361710 0.066235 0.648514 O\n0.648514 0.638289 0.933764 O\n0.566235 0.861710 0.148514 O\n0.138290 0.148514 0.433764 O\n0.638289 0.933764 0.648514 O\n0.066235 0.351486 0.638289 O\n0.138290 0.851485 0.566235 O\n0.433764 0.138290 0.148514 O\n0.648514 0.361710 0.066235 O\n0.861710 0.851485 0.433764 O\n0.638289 0.066235 0.351486 O\n0.361710 0.933764 0.351486 O\n0.433764 0.861710 0.851485 O\n",
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{
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"created_at": "2022-09-04T14:37:39.943762Z",
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"structure_string": "K2 Sn2 S2 O8 F2\n1.0\n6.045359 -0.007108 0.036065\n-2.379128 6.711920 0.004350\n-1.512703 -2.812699 6.398006\nK Sn S O F\n2 2 2 8 2\ndirect\n0.690080 0.338738 0.130603 K\n0.309921 0.661262 0.869399 K\n0.877854 0.945924 0.707507 Sn\n0.122146 0.054076 0.292495 Sn\n0.672517 0.357275 0.656633 S\n0.327484 0.642725 0.343368 S\n0.522335 0.645391 0.249513 O\n0.477666 0.354609 0.750489 O\n0.182760 0.423810 0.335821 O\n0.146647 0.706139 0.230838 O\n0.553711 0.198767 0.431606 O\n0.446290 0.801233 0.568396 O\n0.817241 0.576190 0.664181 O\n0.853353 0.293861 0.769164 O\n0.233168 0.025319 0.024098 F\n0.766832 0.974681 0.975904 F\n",
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"structure_string": "Li4 Dy2 P2 C2 O14\n1.0\n9.545472 0.000000 0.343865\n0.000000 6.593651 0.000000\n0.477684 0.000000 4.666770\nLi Dy P C O\n4 2 2 2 14\ndirect\n0.163051 0.997016 0.209214 Li\n0.163051 0.502984 0.209214 Li\n0.836949 0.497016 0.790785 Li\n0.836949 0.002984 0.790785 Li\n0.373804 0.750000 0.735575 Dy\n0.626196 0.250000 0.264424 Dy\n0.385506 0.250000 0.756337 P\n0.614494 0.750000 0.243662 P\n0.074695 0.750000 0.718488 C\n0.925305 0.250000 0.281511 C\n0.822983 0.250000 0.502246 O\n0.690682 0.940865 0.112930 O\n0.690682 0.559135 0.112930 O\n0.545479 0.250000 0.800374 O\n0.607802 0.750000 0.575834 O\n0.392198 0.250000 0.424165 O\n0.114650 0.750000 0.971092 O\n0.309318 0.440865 0.887069 O\n0.309318 0.059135 0.887069 O\n0.177017 0.750000 0.497753 O\n0.885350 0.250000 0.028907 O\n0.055050 0.250000 0.320432 O\n0.454521 0.750000 0.199625 O\n0.944950 0.750000 0.679567 O\n",
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"created_at": "2022-09-04T14:36:54.273501Z",
"updated_at": "2022-09-04T14:36:54.273520Z",
"structure_string": "Li4 Mn2 B2 As2 O14\n1.0\n0.000000 5.103626 0.020816\n6.335291 0.000000 0.000000\n0.000000 -0.521997 -8.633073\nLi Mn B As O\n4 2 2 2 14\ndirect\n0.767561 0.478716 0.191740 Li\n0.767561 0.021284 0.191740 Li\n0.232439 0.521284 0.808259 Li\n0.232439 0.978716 0.808259 Li\n0.209219 0.250000 0.321200 Mn\n0.790781 0.750000 0.678799 Mn\n0.268974 0.250000 0.050175 B\n0.731026 0.750000 0.949824 B\n0.279505 0.750000 0.427312 As\n0.720495 0.250000 0.572687 As\n0.531630 0.750000 0.826604 O\n0.818871 0.046197 0.692249 O\n0.818871 0.453802 0.692249 O\n0.140926 0.750000 0.602384 O\n0.385901 0.250000 0.525929 O\n0.614099 0.750000 0.474070 O\n0.026656 0.250000 0.122318 O\n0.181129 0.546197 0.307750 O\n0.181129 0.953802 0.307750 O\n0.468371 0.250000 0.173395 O\n0.973344 0.750000 0.877681 O\n0.698411 0.750000 0.099687 O\n0.859074 0.250000 0.397616 O\n0.301589 0.250000 0.900312 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"B",
"As",
"O"
],
"chemical_system": "As-B-Li-Mn-O",
"density": 3.172134116452042,
"density_atomic": 0.08600179902969922,
"volume": 279.06392971747044,
"volume_molar": 7.002342774155642,
"formula_full": "Li4 Mn2 B2 As2 O14",
"formula_reduced": "Li2MnBAsO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.819146339559387,
"spacegroup": 11
}
]
}