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{
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{
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"structure_string": "Li4 Ga4 Br16\n1.0\n7.363592 0.000000 0.000000\n0.000000 7.519582 0.000000\n0.000000 0.624282 14.034327\nLi Ga Br\n4 4 16\ndirect\n0.511316 0.847424 0.878330 Li\n0.488684 0.152576 0.121670 Li\n0.011316 0.152576 0.621670 Li\n0.988684 0.847424 0.378330 Li\n0.673665 0.705313 0.100997 Ga\n0.826335 0.705313 0.600997 Ga\n0.173665 0.294687 0.399003 Ga\n0.326335 0.294687 0.899003 Ga\n0.309813 0.307645 0.550285 Br\n0.127141 0.814011 0.569637 Br\n0.372859 0.814011 0.069637 Br\n0.872859 0.185989 0.430363 Br\n0.627141 0.185989 0.930363 Br\n0.692246 0.934639 0.689246 Br\n0.807754 0.934639 0.189246 Br\n0.307754 0.065361 0.310754 Br\n0.321627 0.567214 0.810617 Br\n0.821627 0.432786 0.689383 Br\n0.678373 0.432786 0.189383 Br\n0.178373 0.567214 0.310617 Br\n0.809813 0.692355 0.949715 Br\n0.690187 0.692355 0.449715 Br\n0.190187 0.307645 0.050285 Br\n0.192246 0.065361 0.810754 Br\n",
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{
"id": "mp-771916",
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"structure_string": "Li4 Ni2 H16 C4 O20\n1.0\n5.891070 0.000000 0.000000\n0.000000 6.059577 0.000000\n0.000000 4.542050 11.199574\nLi Ni H C O\n4 2 16 4 20\ndirect\n0.277072 0.778350 0.815445 Li\n0.777072 0.221650 0.684555 Li\n0.222928 0.778350 0.315445 Li\n0.722928 0.221650 0.184555 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.687872 0.765288 0.983803 H\n0.672860 0.329269 0.928580 H\n0.910252 0.449580 0.896391 H\n0.835617 0.809621 0.863414 H\n0.410252 0.550420 0.603609 H\n0.172860 0.670731 0.571420 H\n0.335617 0.190379 0.636586 H\n0.187872 0.234712 0.516197 H\n0.812128 0.765288 0.483803 H\n0.664383 0.809621 0.363414 H\n0.827140 0.329269 0.428580 H\n0.589748 0.449580 0.396391 H\n0.164383 0.190379 0.136586 H\n0.089748 0.550420 0.103609 H\n0.327140 0.670731 0.071420 H\n0.312128 0.234712 0.016197 H\n0.356441 0.264595 0.815219 C\n0.856441 0.735405 0.684781 C\n0.143559 0.264595 0.315219 C\n0.643559 0.735405 0.184781 C\n0.829747 0.319457 0.961350 O\n0.397597 0.392593 0.878377 O\n0.752087 0.892196 0.909950 O\n0.204831 0.098130 0.846386 O\n0.971571 0.697376 0.782423 O\n0.471571 0.302624 0.717577 O\n0.704831 0.901870 0.653614 O\n0.897597 0.607407 0.621623 O\n0.329747 0.680543 0.538650 O\n0.252087 0.107804 0.590050 O\n0.747913 0.892196 0.409950 O\n0.670253 0.319457 0.461350 O\n0.102403 0.392593 0.378377 O\n0.295169 0.098130 0.346386 O\n0.528429 0.697376 0.282423 O\n0.028429 0.302624 0.217577 O\n0.795169 0.901870 0.153614 O\n0.247913 0.107804 0.090050 O\n0.602403 0.607407 0.121623 O\n0.170253 0.680543 0.038650 O\n",
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{
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{
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{
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{
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{
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"formula_reduced": "V2Cu3H6O11",
"formula_anonymous": "A2B3C6D11",
"energy": -137.93358202,
"energy_per_atom": -6.269708273636363,
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"updated_at": "2021-11-28T01:35:04.922000Z",
"spacegroup": 12
},
{
"id": "mp-772507",
"created_at": "2022-09-04T14:40:26.822835Z",
"structure_string": "Na6 Li6 Mn4 P4 C4 O28\n1.0\n6.772614 0.000000 0.000000\n-0.178396 8.772490 0.000000\n-0.036243 -0.165021 10.182383\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.240480 0.917335 0.877224 Na\n0.501259 0.746165 0.623940 Na\n0.997835 0.746210 0.126374 Na\n0.501329 0.744433 0.124961 Na\n0.500814 0.253680 0.875327 Na\n0.499562 0.253803 0.375975 Na\n0.234725 0.915885 0.375320 Li\n0.024880 0.726539 0.612916 Li\n0.974909 0.273102 0.887806 Li\n0.983305 0.268317 0.383295 Li\n0.773798 0.087984 0.626552 Li\n0.763264 0.092373 0.127506 Li\n0.750371 0.638182 0.884424 Mn\n0.753845 0.641300 0.389769 Mn\n0.245486 0.353196 0.612165 Mn\n0.243833 0.357527 0.111431 Mn\n0.239159 0.584885 0.849857 P\n0.246469 0.591136 0.355122 P\n0.758863 0.405723 0.645238 P\n0.752173 0.403599 0.146117 P\n0.760881 0.955239 0.865738 C\n0.760573 0.955780 0.367062 C\n0.238817 0.043441 0.626717 C\n0.246286 0.059839 0.142960 C\n0.222557 0.898756 0.647461 O\n0.255334 0.914793 0.164928 O\n0.753781 0.916958 0.989193 O\n0.752226 0.915882 0.489401 O\n0.751582 0.850365 0.773827 O\n0.754286 0.851060 0.274022 O\n0.064922 0.681666 0.900038 O\n0.432611 0.672354 0.890183 O\n0.073700 0.695120 0.400179 O\n0.438912 0.678809 0.396276 O\n0.228362 0.573117 0.696498 O\n0.770831 0.570892 0.590454 O\n0.241797 0.572638 0.202402 O\n0.746801 0.564539 0.085177 O\n0.231815 0.420238 0.905010 O\n0.775171 0.419904 0.798323 O\n0.231164 0.429113 0.413808 O\n0.774897 0.424592 0.298441 O\n0.563233 0.320620 0.608202 O\n0.926628 0.303121 0.591893 O\n0.562404 0.307673 0.114253 O\n0.924794 0.306669 0.091944 O\n0.246049 0.139636 0.726041 O\n0.234042 0.154730 0.241362 O\n0.248570 0.094511 0.507358 O\n0.248930 0.112031 0.023818 O\n0.776618 0.097027 0.832052 O\n0.775065 0.097513 0.333662 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7977217896631306,
"density_atomic": 0.0859557054986656,
"volume": 604.9627502715019,
"volume_molar": 7.006097762868679,
"formula_full": "Na6 Li6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -377.19769897,
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"energy_uncorrected": -351.28969897,
"band_gap": 3.487,
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"is_magnetic": true,
"total_magnetization": 20.0042962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.333000Z",
"spacegroup": 1
},
{
"id": "mp-1096849",
"created_at": "2022-09-04T14:40:26.821734Z",
"structure_string": "Zn6 Ga4 S12\n1.0\n7.262786 4.965976 0.000000\n-7.262786 4.965976 0.000000\n0.000000 1.805076 6.639434\nZn Ga S\n6 4 12\ndirect\n0.306739 0.480002 0.516823 Zn\n0.519998 0.693261 0.983177 Zn\n0.693261 0.519998 0.483177 Zn\n0.480002 0.306739 0.016823 Zn\n0.179527 0.820473 0.250000 Zn\n0.820473 0.179527 0.750000 Zn\n0.985526 0.671991 0.862256 Ga\n0.328009 0.014474 0.637744 Ga\n0.014474 0.328009 0.137744 Ga\n0.671991 0.985526 0.362256 Ga\n0.137516 0.915648 0.956994 S\n0.084352 0.862484 0.543006 S\n0.862484 0.084352 0.043006 S\n0.915648 0.137516 0.456994 S\n0.295833 0.428915 0.169818 S\n0.571085 0.704167 0.330182 S\n0.704167 0.571085 0.830182 S\n0.428915 0.295833 0.669818 S\n0.534701 0.924030 0.736535 S\n0.075970 0.465299 0.763465 S\n0.465299 0.075970 0.263465 S\n0.924030 0.534701 0.236535 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Ga",
"S"
],
"chemical_system": "Ga-S-Zn",
"density": 3.66181090726726,
"density_atomic": 0.045936062175263505,
"volume": 478.92655482878905,
"volume_molar": 13.109832394912843,
"formula_full": "Zn6 Ga4 S12",
"formula_reduced": "Zn3(GaS3)2",
"formula_anonymous": "A2B3C6",
"energy": -86.1306979,
"energy_per_atom": -3.9150317227272726,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:58.734000Z",
"spacegroup": 15
}
]
}