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{
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"elements": [
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"formula_full": "K12 Mo8 H4 C4 O52",
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"energy": -508.80983172,
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"updated_at": "2021-11-28T01:35:37.290000Z",
"spacegroup": 29
},
{
"id": "mp-29057",
"created_at": "2022-09-04T14:42:05.472920Z",
"structure_string": "Nb3 S1 Br7\n1.0\n3.601906 -6.238685 0.000000\n3.601906 6.238685 0.000000\n0.000000 0.000000 6.934884\nNb S Br\n3 1 7\ndirect\n0.603083 0.801541 0.223228 Nb\n0.198459 0.396917 0.223228 Nb\n0.198459 0.801541 0.223228 Nb\n0.333333 0.666667 0.472736 S\n0.998159 0.499079 0.976208 Br\n0.500921 0.001841 0.976208 Br\n0.000000 0.000000 0.020830 Br\n0.336101 0.168051 0.431009 Br\n0.831949 0.168051 0.431009 Br\n0.831949 0.663899 0.431009 Br\n0.500921 0.499079 0.976208 Br\n",
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],
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"density": 4.635853424754877,
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"formula_full": "Nb3 S1 Br7",
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"spacegroup": 156
},
{
"id": "mp-757931",
"created_at": "2022-09-04T14:42:09.853815Z",
"structure_string": "Li4 V4 P12 O36\n1.0\n5.228714 0.000000 0.000000\n0.000000 12.243529 0.000000\n0.000000 0.000000 13.202588\nLi V P O\n4 4 12 36\ndirect\n0.002495 0.011784 0.250000 Li\n0.002495 0.488216 0.750000 Li\n0.997505 0.511784 0.250000 Li\n0.997505 0.988216 0.750000 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.247796 0.750000 0.000000 P\n0.247796 0.750000 0.500000 P\n0.506109 0.087285 0.639620 P\n0.506109 0.412715 0.139620 P\n0.506109 0.087285 0.860380 P\n0.506109 0.412715 0.360380 P\n0.493891 0.587285 0.639620 P\n0.493891 0.912715 0.360380 P\n0.493891 0.912715 0.139620 P\n0.493891 0.587285 0.860380 P\n0.752204 0.250000 0.000000 P\n0.752204 0.250000 0.500000 P\n0.102848 0.661434 0.052774 O\n0.102848 0.661434 0.447226 O\n0.102848 0.838566 0.552774 O\n0.102848 0.838566 0.947226 O\n0.233178 0.450659 0.132169 O\n0.233178 0.049341 0.632169 O\n0.233178 0.450659 0.367831 O\n0.233178 0.049341 0.867831 O\n0.284199 0.995558 0.121056 O\n0.284199 0.995558 0.378944 O\n0.284199 0.504442 0.878944 O\n0.284199 0.504442 0.621056 O\n0.448922 0.861259 0.250000 O\n0.448922 0.638741 0.750000 O\n0.457435 0.803944 0.075664 O\n0.457435 0.696056 0.575664 O\n0.457435 0.696056 0.924336 O\n0.457435 0.803944 0.424336 O\n0.542565 0.196056 0.575664 O\n0.542565 0.303944 0.075664 O\n0.542565 0.303944 0.424336 O\n0.542565 0.196056 0.924336 O\n0.551078 0.138741 0.750000 O\n0.551078 0.361259 0.250000 O\n0.715801 0.495558 0.378944 O\n0.715801 0.004442 0.621056 O\n0.715801 0.495558 0.121056 O\n0.715801 0.004442 0.878944 O\n0.766822 0.549341 0.867831 O\n0.766822 0.549341 0.632169 O\n0.766822 0.950659 0.367831 O\n0.766822 0.950659 0.132169 O\n0.897152 0.161434 0.447226 O\n0.897152 0.338566 0.552774 O\n0.897152 0.161434 0.052774 O\n0.897152 0.338566 0.947226 O\n",
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"elements": [
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],
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"density": 2.3167203721121665,
"density_atomic": 0.06625634192629737,
"volume": 845.2021100454598,
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"formula_full": "Li4 V4 P12 O36",
"formula_reduced": "LiV(PO3)3",
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"energy": -433.45100916,
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"updated_at": "2021-11-28T01:35:40.822000Z",
"spacegroup": 57
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{
"id": "mp-560068",
"created_at": "2022-09-04T14:42:04.551575Z",
"structure_string": "Na24 N8 O32\n1.0\n8.718547 0.000000 0.000000\n0.000000 9.144270 0.000000\n0.000000 0.000000 9.825449\nNa N O\n24 8 32\ndirect\n0.617440 0.960474 0.854367 Na\n0.202898 0.240918 0.384665 Na\n0.382560 0.539526 0.354367 Na\n0.297102 0.740918 0.615335 Na\n0.297102 0.240918 0.884665 Na\n0.547263 0.876856 0.393353 Na\n0.882560 0.460474 0.145633 Na\n0.452737 0.123144 0.606647 Na\n0.952737 0.376856 0.606647 Na\n0.202898 0.740918 0.115335 Na\n0.702898 0.759082 0.115335 Na\n0.117440 0.039526 0.645633 Na\n0.617440 0.460474 0.645633 Na\n0.797102 0.259082 0.884665 Na\n0.952737 0.876856 0.893353 Na\n0.882560 0.960474 0.354367 Na\n0.117440 0.539526 0.854367 Na\n0.547263 0.376856 0.106647 Na\n0.047263 0.623144 0.393353 Na\n0.797102 0.759082 0.615335 Na\n0.702898 0.259082 0.384665 Na\n0.047263 0.123144 0.106647 Na\n0.452737 0.623144 0.893353 Na\n0.382560 0.039526 0.145633 Na\n0.711696 0.098235 0.119483 N\n0.788304 0.098235 0.619483 N\n0.711696 0.598235 0.380517 N\n0.211696 0.901765 0.380517 N\n0.788304 0.598235 0.880517 N\n0.288304 0.401765 0.619483 N\n0.288304 0.901765 0.880517 N\n0.211696 0.401765 0.119483 N\n0.605540 0.143827 0.021836 O\n0.200949 0.281123 0.661431 O\n0.894460 0.643827 0.978164 O\n0.190680 0.507171 0.563933 O\n0.200949 0.781123 0.838569 O\n0.309320 0.007171 0.436067 O\n0.636168 0.540067 0.267229 O\n0.105540 0.856173 0.478164 O\n0.700949 0.218877 0.661431 O\n0.394460 0.356173 0.521836 O\n0.136168 0.959933 0.267229 O\n0.799051 0.718877 0.338569 O\n0.299051 0.781123 0.338569 O\n0.136168 0.459933 0.232771 O\n0.394460 0.856173 0.978164 O\n0.809320 0.992829 0.063933 O\n0.190680 0.007171 0.936067 O\n0.363832 0.959933 0.767229 O\n0.363832 0.459933 0.732771 O\n0.863832 0.540067 0.767229 O\n0.799051 0.218877 0.161431 O\n0.605540 0.643827 0.478164 O\n0.105540 0.356173 0.021836 O\n0.809320 0.492829 0.436067 O\n0.299051 0.281123 0.161431 O\n0.894460 0.143827 0.521836 O\n0.863832 0.040067 0.732771 O\n0.700949 0.718877 0.838569 O\n0.636168 0.040067 0.232771 O\n0.309320 0.507171 0.063933 O\n0.690680 0.992829 0.563933 O\n0.690680 0.492829 0.936067 O\n",
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"formula_full": "Na24 N8 O32",
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"energy": -345.43076423,
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"spacegroup": 61
},
{
"id": "mp-1096167",
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"structure_string": "Li1 Sc1 In2\n1.0\n-5.735714 5.907965 8.360791\n5.735714 -5.907965 8.360791\n5.735714 5.907965 -8.360791\nLi Sc In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Sc\n0.000000 0.243980 0.243980 In\n0.000000 0.756020 0.756020 In\n",
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{
"id": "mp-700146",
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"structure_string": "Nd10 Mo64 O108\n1.0\n9.399517 0.000000 0.000000\n0.000000 10.976393 -2.053208\n0.000000 0.051412 24.847191\nNd Mo O\n10 64 108\ndirect\n0.511854 0.862956 0.403708 Nd\n0.955686 0.979784 0.183967 Nd\n0.455686 0.520216 0.316033 Nd\n0.988146 0.362956 0.903708 Nd\n0.544314 0.479784 0.683967 Nd\n0.488146 0.137044 0.596292 Nd\n0.044314 0.020216 0.816033 Nd\n0.500000 0.000000 0.000000 Nd\n0.011854 0.637044 0.096292 Nd\n0.000000 0.500000 0.500000 Nd\n0.861536 0.535462 0.201889 Mo\n0.134914 0.231113 0.323502 Mo\n0.623322 0.982585 0.141186 Mo\n0.360721 0.651995 0.479078 Mo\n0.138027 0.395465 0.230620 Mo\n0.147509 0.628457 0.699653 Mo\n0.123322 0.517415 0.358814 Mo\n0.645831 0.696444 0.113881 Mo\n0.876678 0.482585 0.641186 Mo\n0.377284 0.780016 0.606933 Mo\n0.652988 0.161563 0.828128 Mo\n0.347181 0.365080 0.447200 Mo\n0.857593 0.012299 0.924572 Mo\n0.149051 0.085958 0.422399 Mo\n0.852491 0.371543 0.300347 Mo\n0.637439 0.814343 0.242805 Mo\n0.877284 0.719984 0.893067 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{
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{
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}