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{
"id": "mp-1185152",
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"structure_string": "La3 Tb1\n1.0\n-2.618651 2.618651 5.282662\n2.618651 -2.618651 5.282662\n2.618651 2.618651 -5.282662\nLa Tb\n3 1\ndirect\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 Tb\n",
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{
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"structure_string": "Li8 Mn4 F16\n1.0\n3.006816 0.000000 0.000000\n0.000000 9.180066 0.000000\n0.000000 0.000000 10.368278\nLi Mn F\n8 4 16\ndirect\n0.750000 0.073446 0.386568 Li\n0.750000 0.065941 0.884006 Li\n0.250000 0.434059 0.384006 Li\n0.250000 0.426554 0.886568 Li\n0.750000 0.573446 0.113432 Li\n0.750000 0.565941 0.615994 Li\n0.250000 0.934059 0.115994 Li\n0.250000 0.926554 0.613432 Li\n0.750000 0.250256 0.654126 Mn\n0.250000 0.249744 0.154126 Mn\n0.750000 0.750256 0.845874 Mn\n0.250000 0.749744 0.345874 Mn\n0.250000 0.030121 0.278339 F\n0.750000 0.096428 0.069727 F\n0.250000 0.128120 0.539271 F\n0.250000 0.214155 0.808750 F\n0.750000 0.285845 0.308750 F\n0.750000 0.371880 0.039271 F\n0.250000 0.403572 0.569727 F\n0.750000 0.469879 0.778339 F\n0.250000 0.530121 0.221661 F\n0.750000 0.596428 0.430273 F\n0.250000 0.628120 0.960729 F\n0.250000 0.714155 0.691250 F\n0.750000 0.785845 0.191250 F\n0.750000 0.871880 0.460729 F\n0.250000 0.903572 0.930273 F\n0.750000 0.969879 0.721661 F\n",
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{
"id": "mp-27752",
"created_at": "2022-09-04T14:46:55.209860Z",
"structure_string": "Na12 Ge4 S14\n1.0\n5.284068 4.592048 0.000000\n-5.284068 4.592048 0.000000\n0.000000 3.884278 14.738861\nNa Ge S\n12 4 14\ndirect\n0.968409 0.260980 0.426475 Na\n0.739020 0.031591 0.073525 Na\n0.031591 0.739020 0.573525 Na\n0.260980 0.968409 0.926475 Na\n0.508197 0.952619 0.638843 Na\n0.047381 0.491803 0.861157 Na\n0.421338 0.578662 0.250000 Na\n0.578662 0.421338 0.750000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.491803 0.047381 0.361157 Na\n0.952619 0.508197 0.138843 Na\n0.238055 0.075249 0.139873 Ge\n0.924751 0.761945 0.360127 Ge\n0.761945 0.924751 0.860127 Ge\n0.075249 0.238055 0.639873 Ge\n0.794987 0.308731 0.605764 S\n0.205013 0.691269 0.394236 S\n0.865661 0.740102 0.971409 S\n0.259898 0.134339 0.528591 S\n0.134339 0.259898 0.028591 S\n0.740102 0.865661 0.471409 S\n0.757283 0.507102 0.320151 S\n0.492898 0.242717 0.179849 S\n0.242717 0.492898 0.679849 S\n0.507102 0.757283 0.820151 S\n0.961564 0.038436 0.250000 S\n0.038436 0.961564 0.750000 S\n0.308731 0.794987 0.105764 S\n0.691269 0.205013 0.894236 S\n",
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{
"id": "mp-1204783",
"created_at": "2022-09-04T14:46:55.212499Z",
"structure_string": "Cs12 Sb4 S16\n1.0\n10.150372 0.000000 0.000000\n0.000000 10.241206 0.000000\n0.000000 0.000000 11.947654\nCs Sb S\n12 4 16\ndirect\n0.848397 0.913316 0.750000 Cs\n0.348397 0.586684 0.750000 Cs\n0.151603 0.086684 0.250000 Cs\n0.651603 0.413316 0.250000 Cs\n0.045758 0.294617 0.542422 Cs\n0.545758 0.205383 0.957578 Cs\n0.954242 0.705383 0.042422 Cs\n0.454242 0.794617 0.457578 Cs\n0.954242 0.705383 0.457578 Cs\n0.454242 0.794617 0.042422 Cs\n0.045758 0.294617 0.957578 Cs\n0.545758 0.205383 0.542422 Cs\n0.774942 0.480695 0.750000 Sb\n0.274942 0.019305 0.750000 Sb\n0.225058 0.519305 0.250000 Sb\n0.725058 0.980695 0.250000 Sb\n0.796153 0.250426 0.750000 S\n0.296153 0.249574 0.750000 S\n0.203847 0.749574 0.250000 S\n0.703847 0.750426 0.250000 S\n0.988668 0.575575 0.750000 S\n0.488668 0.924425 0.750000 S\n0.011332 0.424425 0.250000 S\n0.511332 0.075575 0.250000 S\n0.836927 0.044990 0.414805 S\n0.336927 0.455010 0.085195 S\n0.163073 0.955010 0.914805 S\n0.663073 0.544990 0.585195 S\n0.163073 0.955010 0.585195 S\n0.663073 0.544990 0.914805 S\n0.836927 0.044990 0.085195 S\n0.336927 0.455010 0.414805 S\n",
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"elements": [
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"chemical_system": "Cs-S-Sb",
"density": 3.46945794513841,
"density_atomic": 0.02576524522501859,
"volume": 1241.9831335013778,
"volume_molar": 23.3731164109099,
"formula_full": "Cs12 Sb4 S16",
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"energy": -130.59384923,
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{
"id": "mp-1182136",
"created_at": "2022-09-04T14:46:55.213012Z",
"structure_string": "Co2 P2 H28 N8 O14\n1.0\n7.551063 0.000000 0.000000\n0.000000 7.352594 0.000000\n0.000000 0.788454 11.894910\nCo P H N O\n2 2 28 8 14\ndirect\n0.673888 0.738361 0.886821 Co\n0.173888 0.261639 0.113179 Co\n0.643972 0.811638 0.068437 P\n0.143972 0.188362 0.931563 P\n0.826180 0.550152 0.499878 H\n0.326180 0.449848 0.500122 H\n0.190070 0.035763 0.685354 H\n0.690070 0.964237 0.314646 H\n0.925240 0.400447 0.876910 H\n0.425240 0.599553 0.123090 H\n0.111609 0.710810 0.096316 H\n0.611609 0.289190 0.903684 H\n0.052295 0.019354 0.923115 H\n0.552295 0.980646 0.076885 H\n0.062592 0.590754 0.989658 H\n0.562592 0.409246 0.010342 H\n0.447784 0.825394 0.852747 H\n0.947784 0.174606 0.147253 H\n0.431491 0.143357 0.236439 H\n0.931491 0.856643 0.763561 H\n0.483047 0.796530 0.794418 H\n0.983047 0.203470 0.205582 H\n0.656747 0.839535 0.496354 H\n0.156747 0.160465 0.503646 H\n0.384641 0.249005 0.767251 H\n0.884641 0.750995 0.232749 H\n0.741522 0.948292 0.714592 H\n0.241522 0.051708 0.285408 H\n0.478117 0.727824 0.509305 H\n0.978117 0.272176 0.490695 H\n0.760186 0.417391 0.415231 H\n0.260186 0.582609 0.584769 H\n0.172928 0.896148 0.705632 N\n0.672928 0.103852 0.294368 N\n0.166864 0.644099 0.031999 N\n0.666864 0.355901 0.968001 N\n0.501869 0.194574 0.626050 N\n0.001869 0.805426 0.373950 N\n0.797831 0.868651 0.778731 N\n0.297831 0.131349 0.221269 N\n0.831455 0.834078 0.112773 O\n0.331455 0.165922 0.887227 O\n0.767820 0.503843 0.916936 O\n0.267820 0.496157 0.083064 O\n0.881795 0.700583 0.314866 O\n0.381795 0.299417 0.685134 O\n0.536602 0.669642 0.148118 O\n0.036602 0.330358 0.851882 O\n0.545308 0.831623 0.536903 O\n0.045308 0.168377 0.463097 O\n0.982089 0.778150 0.473200 O\n0.482089 0.221850 0.526800 O\n0.790859 0.423081 0.494385 O\n0.290859 0.576919 0.505615 O\n",
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"formula_full": "Co2 P2 H28 N8 O14",
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{
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"structure_string": "Nd2 Si4\n1.0\n0.000000 3.865149 3.865149\n3.865149 0.000000 3.865149\n3.865149 3.865149 0.000000\nNd Si\n2 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Nd\n0.625000 0.625000 0.625000 Si\n0.125000 0.625000 0.625000 Si\n0.625000 0.125000 0.625000 Si\n0.625000 0.625000 0.125000 Si\n",
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{
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"structure_string": "Ce2 Sb1 O2\n1.0\n-1.997519 1.997519 6.419982\n1.997519 -1.997519 6.419982\n1.997519 1.997519 -6.419982\nCe Sb O\n2 1 2\ndirect\n0.655173 0.655173 0.000000 Ce\n0.344827 0.344827 0.000000 Ce\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
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"structure_string": "Rb2 Zr1 F6\n1.0\n3.135172 -5.430277 0.000000\n3.135172 5.430277 0.000000\n0.000000 0.000000 4.924234\nRb Zr F\n2 1 6\ndirect\n0.333333 0.666667 0.688368 Rb\n0.666667 0.333333 0.311632 Rb\n0.000000 0.000000 0.000000 Zr\n0.842478 0.157522 0.772050 F\n0.842478 0.684957 0.772050 F\n0.315043 0.157522 0.772050 F\n0.157522 0.842478 0.227950 F\n0.157522 0.315043 0.227950 F\n0.684957 0.842478 0.227950 F\n",
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{
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{
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},
{
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"elements": [
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"density": 6.778292405817388,
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},
{
"id": "mp-571568",
"created_at": "2022-09-04T14:46:55.253797Z",
"structure_string": "Cd8 I16\n1.0\n2.166330 -3.752194 0.000000\n2.166330 3.752194 0.000000\n0.000000 0.000000 59.299588\nCd I\n8 16\ndirect\n0.000000 0.000000 0.781247 Cd\n0.000000 0.000000 0.406223 Cd\n0.000000 0.000000 0.906222 Cd\n0.666667 0.333333 0.031282 Cd\n0.666667 0.333333 0.531280 Cd\n0.000000 0.000000 0.156224 Cd\n0.000000 0.000000 0.656225 Cd\n0.666667 0.333333 0.281281 Cd\n0.333333 0.666667 0.810354 I\n0.333333 0.666667 0.560374 I\n0.666667 0.333333 0.127117 I\n0.000000 0.000000 0.252199 I\n0.333333 0.666667 0.060376 I\n0.333333 0.666667 0.435332 I\n0.666667 0.333333 0.627115 I\n0.333333 0.666667 0.185333 I\n0.666667 0.333333 0.877115 I\n0.666667 0.333333 0.752146 I\n0.333333 0.666667 0.310375 I\n0.333333 0.666667 0.935330 I\n0.666667 0.333333 0.377115 I\n0.000000 0.000000 0.002200 I\n0.333333 0.666667 0.685336 I\n0.000000 0.000000 0.502198 I\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.046490979407454,
"density_atomic": 0.024895432263380566,
"volume": 964.0322668870592,
"volume_molar": 24.18974170156566,
"formula_full": "Cd8 I16",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -51.87875584,
"energy_per_atom": -2.1616148266666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.81475584,
"band_gap": 2.4128,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.995000Z",
"spacegroup": 156
}
]
}