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{
"id": "mp-562809",
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"structure_string": "Gd1 Bi2 Br1 O4\n1.0\n3.944661 0.000000 0.000000\n0.000000 3.944661 0.000000\n0.000000 0.000000 9.372463\nGd Bi Br O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.269871 Bi\n0.500000 0.500000 0.730129 Bi\n0.000000 0.000000 0.500000 Br\n0.000000 0.500000 0.151612 O\n0.500000 0.000000 0.848388 O\n0.000000 0.500000 0.848388 O\n0.500000 0.000000 0.151612 O\n",
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{
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"structure_string": "Li8 Ti4 Cr4 O16\n1.0\n-1.561436 2.496635 2.944527\n-14.614446 -9.140130 0.000015\n1.559836 -2.494065 2.941501\nLi Ti Cr O\n8 4 4 16\ndirect\n0.499992 0.375273 0.000017 Li\n0.999986 0.625193 0.500028 Li\n0.500008 0.875050 0.999986 Li\n0.999990 0.125204 0.499963 Li\n0.999980 0.249787 0.000003 Li\n0.500007 0.499592 0.500049 Li\n0.999978 0.749674 0.000008 Li\n0.500041 0.999607 0.499940 Li\n0.999989 0.375043 0.500026 Ti\n0.499988 0.624936 0.000026 Ti\n0.000003 0.874861 0.499978 Ti\n0.499997 0.124969 0.999967 Ti\n0.000004 0.500150 0.000052 Cr\n0.499986 0.750097 0.500009 Cr\n0.000039 0.999920 0.999944 Cr\n0.499983 0.250185 0.499995 Cr\n0.000002 0.488976 0.500054 O\n0.499985 0.738805 0.000014 O\n0.000036 0.988635 0.499940 O\n0.499995 0.238776 0.999994 O\n0.999983 0.261286 0.500009 O\n0.500002 0.511170 0.000050 O\n0.999984 0.761053 0.499998 O\n0.500045 0.011229 0.999947 O\n0.499989 0.630335 0.500031 O\n0.000009 0.880195 0.999966 O\n0.499999 0.130382 0.499969 O\n0.999991 0.380348 0.000037 O\n0.000020 0.119752 0.999962 O\n0.499989 0.369932 0.500025 O\n0.999995 0.619813 0.000031 O\n0.500003 0.869772 0.499980 O\n",
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"formula_full": "Li8 Ti4 Cr4 O16",
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"spacegroup": 119
},
{
"id": "mp-1206363",
"created_at": "2022-09-04T14:44:23.252087Z",
"structure_string": "Y1 Zn2 As1 O2\n1.0\n3.402554 0.000000 0.000000\n0.000000 3.402554 0.000000\n0.000000 0.000000 12.512549\nY Zn As O\n1 2 1 2\ndirect\n0.500000 0.500000 0.500000 Y\n0.500000 0.500000 0.193278 Zn\n0.500000 0.500000 0.806722 Zn\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.664881 O\n0.500000 0.500000 0.335119 O\n",
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],
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"density_atomic": 0.0414185991712652,
"volume": 144.86245599929885,
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"formula_full": "Y1 Zn2 As1 O2",
"formula_reduced": "YZn2AsO2",
"formula_anonymous": "ABC2D2",
"energy": -28.22993993,
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"updated_at": "2021-11-28T01:36:34.812000Z",
"spacegroup": 123
},
{
"id": "mp-1066707",
"created_at": "2022-09-04T14:44:18.840740Z",
"structure_string": "Rb2 N2\n1.0\n4.172033 0.000000 0.000000\n0.000000 4.580972 0.000000\n0.000000 0.000000 6.045820\nRb N\n2 2\ndirect\n0.500000 0.770610 0.500000 Rb\n0.000000 0.229390 0.000000 Rb\n0.500000 0.723797 0.000000 N\n0.000000 0.276203 0.500000 N\n",
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"updated_at": "2021-11-28T01:36:38.026000Z",
"spacegroup": 59
},
{
"id": "mp-1235590",
"created_at": "2022-09-04T14:44:18.915899Z",
"structure_string": "Ba2 Li1 V2 Si4 O14\n1.0\n0.123997 0.064255 5.524357\n7.274909 -0.046591 0.164631\n-0.110910 7.663233 -2.672052\nBa Li V Si O\n2 1 2 4 14\ndirect\n0.824039 0.742315 0.609648 Ba\n0.208351 0.277967 0.398574 Ba\n0.262937 0.889230 0.472952 Li\n0.046998 0.720300 0.160958 V\n0.911025 0.246345 0.790917 V\n0.411049 0.519109 0.785732 Si\n0.595808 0.477601 0.201753 Si\n0.421362 0.968529 0.816484 Si\n0.637844 0.024446 0.232309 Si\n0.130351 0.430715 0.703098 O\n0.374908 0.563012 0.277518 O\n0.132785 0.054560 0.715823 O\n0.477805 0.960812 0.353622 O\n0.518069 0.500894 0.993396 O\n0.504258 0.968221 0.026738 O\n0.984011 0.744063 0.941490 O\n0.018259 0.264224 0.003000 O\n0.384075 0.747290 0.728819 O\n0.642678 0.254613 0.253206 O\n0.615046 0.429923 0.693867 O\n0.872264 0.565291 0.294655 O\n0.627618 0.057876 0.739700 O\n0.936956 0.944516 0.297930 O\n",
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"elements": [
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"Si",
"O"
],
"chemical_system": "Ba-Li-O-Si-V",
"density": 3.867485224224698,
"density_atomic": 0.07441981062234203,
"volume": 309.05749164987833,
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"formula_full": "Ba2 Li1 V2 Si4 O14",
"formula_reduced": "Ba2LiV2(Si2O7)2",
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"energy": -183.08484541,
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"spacegroup": 1
},
{
"id": "mp-849788",
"created_at": "2022-09-04T14:44:27.829961Z",
"structure_string": "Ni8 P8 H96 O72\n1.0\n7.313428 0.000000 0.000000\n0.000000 11.315761 0.000000\n0.000000 0.000000 18.525265\nNi P H O\n8 8 96 72\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.199556 0.675394 Ni\n0.500000 0.300444 0.175394 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.699556 0.824606 Ni\n0.000000 0.800444 0.324606 Ni\n0.500000 0.113110 0.857662 P\n0.000000 0.206698 0.312959 P\n0.500000 0.293302 0.812959 P\n0.000000 0.386890 0.357662 P\n0.000000 0.613110 0.642338 P\n0.500000 0.706698 0.187041 P\n0.000000 0.793302 0.687041 P\n0.500000 0.886890 0.142338 P\n0.183399 0.994190 0.681894 H\n0.816601 0.994190 0.681894 H\n0.111781 0.051297 0.866835 H\n0.888219 0.051297 0.866835 H\n0.262582 0.077687 0.743954 H\n0.737418 0.077687 0.743954 H\n0.608153 0.085297 0.631674 H\n0.391847 0.085297 0.631674 H\n0.318379 0.094040 0.164046 H\n0.681621 0.094040 0.164046 H\n0.242758 0.127563 0.424444 H\n0.757242 0.127563 0.424444 H\n0.685309 0.124279 0.984949 H\n0.314691 0.124279 0.984949 H\n0.107945 0.126079 0.539618 H\n0.892055 0.126079 0.539618 H\n0.226562 0.150640 0.063346 H\n0.773438 0.150640 0.063346 H\n0.327152 0.207862 0.486571 H\n0.672848 0.207862 0.486571 H\n0.178363 0.198472 0.182061 H\n0.821637 0.198472 0.182061 H\n0.389878 0.208915 0.303934 H\n0.610122 0.208915 0.303934 H\n0.110122 0.291085 0.803934 H\n0.889878 0.291085 0.803934 H\n0.321637 0.301528 0.682061 H\n0.678363 0.301528 0.682061 H\n0.172848 0.292138 0.986571 H\n0.827152 0.292138 0.986571 H\n0.273438 0.349360 0.563346 H\n0.726562 0.349360 0.563346 H\n0.607945 0.373921 0.039618 H\n0.392055 0.373921 0.039618 H\n0.814691 0.375721 0.484949 H\n0.185309 0.375721 0.484949 H\n0.257242 0.372437 0.924444 H\n0.742758 0.372437 0.924444 H\n0.818379 0.405960 0.664046 H\n0.181621 0.405960 0.664046 H\n0.891847 0.414703 0.131674 H\n0.108153 0.414703 0.131674 H\n0.762582 0.422313 0.243954 H\n0.237418 0.422313 0.243954 H\n0.388219 0.448703 0.366835 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"formula_full": "Ni8 P8 H96 O72",
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{
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