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{
"id": "mp-765349",
"created_at": "2022-09-04T14:45:18.225721Z",
"structure_string": "Li4 Cr10 Si24 O60\n1.0\n10.227106 0.000000 0.000000\n-5.091354 8.901083 0.000000\n-0.171045 -0.337312 14.694854\nLi Cr Si O\n4 10 24 60\ndirect\n0.339482 0.668613 0.000014 Li\n0.999919 0.006674 0.250027 Li\n0.002266 0.001836 0.750028 Li\n0.665977 0.332440 0.500239 Li\n0.500459 0.998216 0.249551 Cr\n0.501760 0.000326 0.749886 Cr\n0.333042 0.667352 0.747758 Cr\n0.332870 0.666940 0.252082 Cr\n0.496480 0.499267 0.751771 Cr\n0.498895 0.496208 0.251238 Cr\n0.666052 0.332602 0.752347 Cr\n0.667429 0.333678 0.247766 Cr\n0.997626 0.500174 0.748413 Cr\n0.001279 0.500832 0.249306 Cr\n0.234667 0.885982 0.388832 Si\n0.236631 0.889094 0.607589 Si\n0.116643 0.761056 0.891630 Si\n0.119508 0.764913 0.110676 Si\n0.650581 0.883401 0.888156 Si\n0.653023 0.888682 0.107843 Si\n0.645959 0.760899 0.609324 Si\n0.644382 0.761664 0.390936 Si\n0.114300 0.350924 0.611049 Si\n0.108638 0.348190 0.392099 Si\n0.763217 0.647240 0.891381 Si\n0.764732 0.651035 0.110321 Si\n0.235982 0.349304 0.891302 Si\n0.237131 0.352536 0.110593 Si\n0.881406 0.648149 0.387358 Si\n0.885462 0.648911 0.606465 Si\n0.352642 0.236434 0.611325 Si\n0.349297 0.236093 0.391836 Si\n0.348658 0.109755 0.892581 Si\n0.353229 0.115579 0.110880 Si\n0.885759 0.236642 0.888074 Si\n0.889287 0.239862 0.107008 Si\n0.765201 0.115779 0.611020 Si\n0.761264 0.114525 0.391639 Si\n0.222652 0.944084 0.140039 O\n0.212539 0.937711 0.862589 O\n0.054058 0.776605 0.361509 O\n0.057512 0.783225 0.634166 O\n0.253795 0.883180 0.498296 O\n0.349399 0.848756 0.659245 O\n0.343489 0.842157 0.334584 O\n0.143553 0.744184 0.001136 O\n0.492706 0.837138 0.836386 O\n0.495809 0.847366 0.153634 O\n0.721178 0.942253 0.635221 O\n0.715076 0.940003 0.365858 O\n0.162863 0.651838 0.838193 O\n0.164332 0.655735 0.163955 O\n0.614271 0.861944 0.997246 O\n0.617936 0.739029 0.499715 O\n0.149077 0.500313 0.342341 O\n0.158604 0.505300 0.665235 O\n0.727156 0.781096 0.858464 O\n0.728963 0.787162 0.141084 O\n0.496240 0.656252 0.664909 O\n0.491857 0.654346 0.334278 O\n0.778057 0.718924 0.638520 O\n0.776132 0.721771 0.359226 O\n0.114013 0.368932 0.502229 O\n0.349568 0.510620 0.161562 O\n0.352711 0.505263 0.846124 O\n0.941272 0.712649 0.865814 O\n0.946124 0.721230 0.135588 O\n0.249142 0.387378 0.001418 O\n0.743018 0.626995 0.000255 O\n0.058340 0.279184 0.857531 O\n0.060564 0.276961 0.140504 O\n0.653490 0.493898 0.836089 O\n0.656890 0.501146 0.163754 O\n0.860423 0.609497 0.496189 O\n0.228211 0.286719 0.638773 O\n0.217267 0.277048 0.364503 O\n0.510256 0.346819 0.663797 O\n0.505130 0.350550 0.344982 O\n0.273596 0.214767 0.864697 O\n0.282968 0.224802 0.137899 O\n0.846392 0.493019 0.652643 O\n0.836520 0.492242 0.334008 O\n0.390236 0.250631 0.502223 O\n0.376081 0.119049 0.002051 O\n0.839955 0.343666 0.833609 O\n0.847271 0.352035 0.158087 O\n0.272920 0.060037 0.640726 O\n0.273766 0.057694 0.359514 O\n0.499798 0.149884 0.840917 O\n0.506404 0.160787 0.167007 O\n0.883193 0.255872 0.997327 O\n0.654786 0.161063 0.662958 O\n0.648945 0.159711 0.341662 O\n0.748514 0.140866 0.501720 O\n0.944627 0.216980 0.642065 O\n0.937290 0.211979 0.359727 O\n0.777918 0.055994 0.861248 O\n0.784013 0.062051 0.134633 O\n",
"nsites": 98,
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"elements": [
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],
"chemical_system": "Cr-Li-O-Si",
"density": 2.708266558133114,
"density_atomic": 0.07325970949635305,
"volume": 1337.7066422148255,
"volume_molar": 8.220262954086364,
"formula_full": "Li4 Cr10 Si24 O60",
"formula_reduced": "Li2Cr5(Si2O5)6",
"formula_anonymous": "A2B5C12D30",
"energy": -811.4233495100001,
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"updated_at": "2021-11-28T01:37:00.983000Z",
"spacegroup": 1
},
{
"id": "mp-561319",
"created_at": "2022-09-04T14:45:18.227908Z",
"structure_string": "Co1 Sn1 F6\n1.0\n4.915003 -2.666664 0.000000\n4.915003 2.666664 0.000000\n3.468189 0.000000 4.386345\nCo Sn F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Sn\n0.129231 0.364035 0.753663 F\n0.364035 0.753663 0.129231 F\n0.246337 0.870769 0.635965 F\n0.635965 0.246337 0.870769 F\n0.870769 0.635965 0.246337 F\n0.753663 0.129231 0.364035 F\n",
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"formula_full": "Co1 Sn1 F6",
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{
"id": "mp-1035582",
"created_at": "2022-09-04T14:45:17.257384Z",
"structure_string": "K1 Mg14 B1 O16\n1.0\n8.500661 -0.000000 0.000000\n-0.000000 8.500661 0.000000\n-0.000000 -0.000000 4.418948\nK Mg B O\n1 14 1 16\ndirect\n-0.000000 -0.000000 -0.000000 K\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.250129 0.500000 Mg\n-0.000000 0.749871 0.500000 Mg\n0.500000 0.259049 0.500000 Mg\n0.500000 0.740951 0.500000 Mg\n0.250129 -0.000000 0.500000 Mg\n0.259049 0.500000 0.500000 Mg\n0.749871 -0.000000 0.500000 Mg\n0.740951 0.500000 0.500000 Mg\n0.252476 0.252476 -0.000000 Mg\n0.252476 0.747524 -0.000000 Mg\n0.747524 0.252476 0.000000 Mg\n0.747524 0.747524 0.000000 Mg\n0.500000 0.500000 -0.000000 B\n0.278319 -0.000000 -0.000000 O\n0.296216 0.500000 -0.000000 O\n0.721681 -0.000000 0.000000 O\n0.703784 0.500000 0.000000 O\n0.251582 0.251582 0.500000 O\n0.251582 0.748418 0.500000 O\n0.748418 0.251582 0.500000 O\n0.748418 0.748418 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.278319 0.000000 O\n-0.000000 0.721681 0.000000 O\n0.500000 0.296216 -0.000000 O\n0.500000 0.703784 -0.000000 O\n",
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"density": 3.360248542705014,
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"volume": 319.3186506494071,
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"formula_full": "K1 Mg14 B1 O16",
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"energy": -196.04325033,
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"updated_at": "2021-11-28T01:37:05.137000Z",
"spacegroup": 123
},
{
"id": "mp-570425",
"created_at": "2022-09-04T14:45:17.262300Z",
"structure_string": "Yb2 Ga10\n1.0\n-2.160377 2.160377 13.056254\n2.160377 -2.160377 13.056254\n2.160377 2.160377 -13.056254\nYb Ga\n2 10\ndirect\n0.149953 0.149953 0.000000 Yb\n0.850047 0.850047 0.000000 Yb\n0.399128 0.399128 0.000000 Ga\n0.952433 0.452433 0.500000 Ga\n0.047567 0.547567 0.500000 Ga\n0.452433 0.952433 0.500000 Ga\n0.600872 0.600872 0.000000 Ga\n0.305347 0.305347 0.000000 Ga\n0.694653 0.694653 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.547567 0.047567 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n",
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"density": 7.107629738701022,
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"volume": 243.7460978223475,
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"formula_full": "Yb2 Ga10",
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"formula_anonymous": "AB5",
"energy": -37.32781532,
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"updated_at": "2021-11-28T01:36:57.217000Z",
"spacegroup": 139
},
{
"id": "mp-1227057",
"created_at": "2022-09-04T14:45:17.267177Z",
"structure_string": "Ce2 Mn17 C2\n1.0\n-4.315579 2.451694 4.073200\n0.000000 -4.948063 4.099750\n4.315579 2.451694 4.073200\nCe Mn C\n2 17 2\ndirect\n0.644237 0.659107 0.644237 Ce\n0.355763 0.340893 0.355763 Ce\n0.903529 0.902717 0.903529 Mn\n0.096471 0.097283 0.096471 Mn\n0.729209 0.000000 0.270791 Mn\n0.995779 0.278975 0.721590 Mn\n0.278410 0.721025 0.004221 Mn\n0.004221 0.721025 0.278410 Mn\n0.721590 0.278975 0.995779 Mn\n0.270791 0.000000 0.729209 Mn\n0.339074 0.340209 0.860890 Mn\n0.349705 0.865455 0.349705 Mn\n0.860890 0.340209 0.339074 Mn\n0.660926 0.659791 0.139110 Mn\n0.650295 0.134545 0.650295 Mn\n0.139110 0.659791 0.660926 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
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{
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"structure_string": "Li4 Fe3 Ni3 O12\n1.0\n0.000000 4.379100 8.525769\n2.853546 0.000000 8.525769\n2.853546 4.379100 0.000000\nLi Fe Ni O\n4 3 3 12\ndirect\n0.079771 0.079771 0.420229 Li\n0.420229 0.420229 0.079771 Li\n0.829751 0.829751 0.170249 Li\n0.170249 0.170249 0.829751 Li\n0.336190 0.336190 0.663810 Fe\n0.663810 0.663810 0.336190 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Ni\n0.914578 0.914578 0.585422 Ni\n0.585422 0.585422 0.914578 Ni\n0.467053 0.032947 0.467053 O\n0.700995 0.125754 0.353098 O\n0.127543 0.545757 0.432943 O\n0.353098 0.820154 0.700995 O\n0.545757 0.127543 0.893757 O\n0.893757 0.432943 0.545757 O\n0.783507 0.216493 0.783507 O\n0.125754 0.700995 0.820154 O\n0.032947 0.467053 0.032947 O\n0.432943 0.893757 0.127543 O\n0.820154 0.353098 0.125754 O\n0.216493 0.783507 0.216493 O\n",
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{
"id": "mp-1235538",
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"structure_string": "Li1 Pr2 Br2 O4\n1.0\n0.000000 -4.269221 0.000000\n-5.594848 0.000000 2.684957\n0.215729 0.000000 -7.325107\nLi Pr Br O\n1 2 2 4\ndirect\n0.750000 0.551710 0.163685 Li\n0.750000 0.196077 0.382542 Pr\n0.250000 0.866363 0.629510 Pr\n0.750000 0.747403 0.936554 Br\n0.250000 0.291654 0.068283 Br\n0.750000 0.603460 0.444870 O\n0.250000 0.234671 0.550022 O\n0.750000 0.014499 0.614909 O\n0.250000 0.994163 0.357774 O\n",
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{
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"structure_string": "Sm1 Fe1 O3\n1.0\n3.909141 0.000000 0.000000\n0.000000 3.909141 0.000000\n0.000000 0.000000 3.909141\nSm Fe O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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{
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