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{
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{
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{
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"structure_string": "Ca1 Al4 Tl4 O12\n1.0\n5.941778 0.113355 -0.308226\n0.142971 5.721276 -0.424315\n-0.515791 -0.633470 8.914248\nCa Al Tl O\n1 4 4 12\ndirect\n0.329584 0.397057 0.397273 Ca\n0.914134 0.465551 0.993822 Al\n0.839411 0.502843 0.606500 Al\n0.667852 0.961536 0.923530 Al\n0.624673 0.975582 0.536856 Al\n0.108681 0.012909 0.712946 Tl\n0.398152 0.490392 0.777880 Tl\n0.381665 0.782856 0.152591 Tl\n0.929775 0.054088 0.252107 Tl\n0.145144 0.521694 0.174152 O\n0.374077 0.147290 0.591855 O\n0.151282 0.340497 0.886676 O\n0.371466 0.877361 0.906214 O\n0.117247 0.616054 0.599516 O\n0.548334 0.031176 0.325532 O\n0.753515 0.938392 0.739030 O\n0.745796 0.234411 0.031422 O\n0.850774 0.191245 0.532939 O\n0.766396 0.751005 0.050961 O\n0.624953 0.649823 0.492061 O\n0.757089 0.483239 0.791138 O\n",
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{
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{
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"structure_string": "Dy1 Ru3 C1\n1.0\n4.161214 0.000000 0.000000\n0.000000 4.161214 0.000000\n0.000000 0.000000 4.161214\nDy Ru C\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Dy\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 C\n",
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"spacegroup": 221
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{
"id": "mp-32523",
"created_at": "2022-09-04T14:43:45.615194Z",
"structure_string": "Li2 V2 P8 O24\n1.0\n7.177977 4.720815 0.000000\n-7.177977 4.720815 0.000000\n0.000000 1.947927 7.573425\nLi V P O\n2 2 8 24\ndirect\n0.502753 0.181157 0.232914 Li\n0.181157 0.502753 0.732914 Li\n0.868810 0.123739 0.762407 V\n0.123739 0.868810 0.262407 V\n0.954389 0.795504 0.687450 P\n0.762097 0.419455 0.850737 P\n0.582756 0.229854 0.612255 P\n0.795504 0.954389 0.187450 P\n0.210748 0.057155 0.840388 P\n0.057155 0.210748 0.340388 P\n0.229854 0.582756 0.112255 P\n0.419455 0.762097 0.350737 P\n0.380419 0.171830 0.696742 O\n0.912418 0.366519 0.812195 O\n0.746345 0.006644 0.018725 O\n0.847047 0.625076 0.838117 O\n0.641401 0.099202 0.699644 O\n0.902796 0.852291 0.186102 O\n0.852291 0.902796 0.686102 O\n0.672330 0.407977 0.680523 O\n0.631930 0.333808 0.017224 O\n0.602150 0.268483 0.418823 O\n0.884848 0.126148 0.263650 O\n0.625076 0.847047 0.338117 O\n0.255376 0.006800 0.012712 O\n0.407977 0.672330 0.180523 O\n0.333808 0.631930 0.517224 O\n0.155258 0.097950 0.337451 O\n0.006644 0.746345 0.518725 O\n0.097950 0.155258 0.837451 O\n0.366519 0.912418 0.312195 O\n0.171830 0.380419 0.196742 O\n0.006800 0.255376 0.512712 O\n0.099202 0.641401 0.199644 O\n0.126148 0.884848 0.763650 O\n0.268483 0.602150 0.918823 O\n",
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{
"id": "mp-754895",
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"structure_string": "Li2 V2 F8\n1.0\n4.759134 0.000000 0.000000\n0.000000 5.620151 0.000000\n0.000000 2.300215 5.215068\nLi V F\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.708197 0.858182 0.844287 F\n0.791803 0.858182 0.344287 F\n0.314025 0.668925 0.639580 F\n0.185975 0.668925 0.139580 F\n0.814025 0.331075 0.860420 F\n0.685975 0.331075 0.360420 F\n0.208197 0.141818 0.655713 F\n0.291803 0.141818 0.155713 F\n",
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{
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"structure_string": "Hg4 Ge2 O8\n1.0\n0.000000 5.627999 5.830788\n3.369347 0.000000 5.830788\n3.369347 5.627999 0.000000\nHg Ge O\n4 2 8\ndirect\n0.434307 0.814460 0.444694 Hg\n0.803812 0.441674 0.816210 Hg\n0.558747 0.196285 0.561067 Hg\n0.194450 0.554012 0.185405 Hg\n0.131207 0.124990 0.124933 Ge\n0.876516 0.870682 0.868293 Ge\n0.286430 0.803868 0.159607 O\n0.252107 0.162823 0.788896 O\n0.154908 0.254209 0.291485 O\n0.789642 0.286741 0.255089 O\n0.712079 0.201387 0.844890 O\n0.741974 0.846706 0.207018 O\n0.209481 0.714922 0.740422 O\n0.846091 0.743238 0.708640 O\n",
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{
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{
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},
{
"id": "mp-1175292",
"created_at": "2022-09-04T14:43:44.847323Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.868720 0.000011 -0.000016\n0.000035 13.019074 2.798973\n-0.000031 0.010201 5.843905\nLi Mn Co O\n7 4 1 12\ndirect\n0.500003 0.166657 0.166682 Li\n0.500001 0.492780 0.507360 Li\n0.500002 0.840418 0.826084 Li\n0.000001 0.311033 0.839159 Li\n0.000002 0.666645 0.166697 Li\n0.000000 0.022256 0.494215 Li\n0.500000 0.166745 0.666634 Li\n0.999998 0.014405 0.989300 Mn\n0.999997 0.318953 0.343993 Mn\n0.499967 0.494447 0.999899 Mn\n0.500022 0.838885 0.333389 Mn\n0.000001 0.666675 0.666679 Co\n0.500012 0.007103 0.221467 O\n0.499999 0.331834 0.558788 O\n0.499989 0.668597 0.891202 O\n0.000000 0.153020 0.920751 O\n0.999989 0.487266 0.234576 O\n0.000015 0.835151 0.562080 O\n0.499996 0.326219 0.111816 O\n0.500014 0.664752 0.442174 O\n0.500004 0.001562 0.774475 O\n0.999976 0.498175 0.771261 O\n0.999999 0.846044 0.098738 O\n0.000011 0.180376 0.412581 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9521180117509576,
"density_atomic": 0.11000257496622812,
"volume": 218.17671093034176,
"volume_molar": 5.474545265734786,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.43399271,
"energy_per_atom": -6.893083029583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.87999271,
"band_gap": 0.1088,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0189138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.076000Z",
"spacegroup": 10
},
{
"id": "mp-1224525",
"created_at": "2022-09-04T14:43:45.271451Z",
"structure_string": "Li12 Cu11 As12\n1.0\n-2.061976 -3.570801 -0.000139\n-4.123392 -0.000323 -0.000138\n-0.000463 -0.000272 -35.997925\nLi Cu As\n12 11 12\ndirect\n0.999878 0.999876 0.131200 Li\n0.999974 0.999974 0.383537 Li\n0.999997 0.999996 0.635593 Li\n0.999906 0.999907 0.885689 Li\n0.000010 0.000009 0.045544 Li\n0.000216 0.000215 0.297535 Li\n0.000099 0.000099 0.551470 Li\n0.000020 0.000020 0.800651 Li\n0.000072 0.000071 0.212796 Li\n0.999883 0.999883 0.466541 Li\n0.999966 0.999965 0.717029 Li\n0.000114 0.000113 0.970012 Li\n0.666563 0.666561 0.097364 Cu\n0.666694 0.666690 0.350672 Cu\n0.666660 0.666660 0.603756 Cu\n0.666568 0.666573 0.854021 Cu\n0.333400 0.333401 0.174914 Cu\n0.333278 0.333286 0.427244 Cu\n0.333474 0.333472 0.677337 Cu\n0.333462 0.333461 0.936047 Cu\n0.666769 0.666769 0.245189 Cu\n0.666559 0.666556 0.499115 Cu\n0.666627 0.666632 0.748873 Cu\n0.333459 0.333458 0.261545 As\n0.333295 0.333293 0.515196 As\n0.333316 0.333316 0.765005 As\n0.333278 0.333277 0.009430 As\n0.666589 0.666589 0.170181 As\n0.666484 0.666487 0.424395 As\n0.666623 0.666623 0.675906 As\n0.666657 0.666658 0.923508 As\n0.333292 0.333292 0.078370 As\n0.333441 0.333439 0.334101 As\n0.333381 0.333380 0.587126 As\n0.333298 0.333299 0.836356 As\n",
"nsites": 35,
"nelements": 3,
"elements": [
"Li",
"Cu",
"As"
],
"chemical_system": "As-Cu-Li",
"density": 5.267820785126004,
"density_atomic": 0.06603739762797532,
"volume": 530.0027144796663,
"volume_molar": 9.119288427938974,
"formula_full": "Li12 Cu11 As12",
"formula_reduced": "Li12Cu11As12",
"formula_anonymous": "A11B12C12",
"energy": -137.01142861,
"energy_per_atom": -3.914612246,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.01142861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.761000Z",
"spacegroup": 156
}
]
}