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{
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{
"id": "mp-1345407",
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{
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"formula_full": "Na2 Ca2 Ta2 Ti2 O12",
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{
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"structure_string": "K2 Ta2 W2 O12\n1.0\n-3.723059 3.751812 5.275361\n3.723059 -3.751812 5.275361\n3.723059 3.751812 -5.275361\nK Ta W O\n2 2 2 12\ndirect\n0.017577 0.049430 0.531854 K\n0.982423 0.514277 0.031854 K\n0.500000 0.998460 0.498460 Ta\n0.000000 0.998460 0.998460 Ta\n0.499677 0.497306 0.497629 W\n0.500323 0.997952 0.997629 W\n0.186297 0.938020 0.251723 O\n0.556516 0.306491 0.249975 O\n0.194605 0.942123 0.880400 O\n0.559786 0.313455 0.618573 O\n0.194882 0.313455 0.253668 O\n0.561723 0.942123 0.247518 O\n0.813703 0.065426 0.751723 O\n0.443484 0.693458 0.749975 O\n0.805118 0.058787 0.118573 O\n0.438277 0.685796 0.380400 O\n0.805395 0.685796 0.747518 O\n0.440214 0.058787 0.753668 O\n",
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{
"id": "mp-675953",
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"structure_string": "Tl4 Se2 O8\n1.0\n5.436621 3.356284 0.000000\n-5.436621 3.356284 0.000000\n0.000000 0.057037 8.147137\nTl Se O\n4 2 8\ndirect\n0.331582 0.663465 0.259170 Tl\n0.000077 0.000079 0.003833 Tl\n0.663465 0.331582 0.759170 Tl\n0.000079 0.000077 0.503833 Tl\n0.344514 0.656314 0.757321 Se\n0.656314 0.344514 0.257321 Se\n0.639809 0.763384 0.760438 O\n0.251362 0.733956 0.927378 O\n0.264271 0.757954 0.591778 O\n0.232316 0.360929 0.747982 O\n0.757954 0.264271 0.091778 O\n0.763384 0.639809 0.260438 O\n0.733956 0.251362 0.427378 O\n0.360929 0.232316 0.247982 O\n",
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"spacegroup": 15
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{
"id": "mp-1033028",
"created_at": "2022-09-04T14:46:21.496392Z",
"structure_string": "Sr1 Mg6 Al1 O8\n1.0\n8.580253 0.000000 0.000000\n-0.000000 4.579694 0.000000\n0.000000 0.000000 4.579694\nSr Mg Al O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Sr\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.240803 -0.000000 0.500000 Mg\n0.759197 0.000000 0.500000 Mg\n0.240803 0.500000 -0.000000 Mg\n0.759197 0.500000 0.000000 Mg\n-0.000000 0.000000 0.000000 Al\n0.214113 0.000000 0.000000 O\n0.785887 -0.000000 -0.000000 O\n0.250369 0.500000 0.500000 O\n0.749631 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-505113",
"created_at": "2022-09-04T14:46:21.497678Z",
"structure_string": "Ti2 Sn12 F32\n1.0\n3.906579 9.431307 0.000000\n-3.906579 9.431307 0.000000\n0.000000 0.191136 11.100026\nTi Sn F\n2 12 32\ndirect\n0.330644 0.669356 0.750000 Ti\n0.669356 0.330644 0.250000 Ti\n0.100797 0.752459 0.396055 Sn\n0.540251 0.754448 0.470083 Sn\n0.899203 0.247541 0.603945 Sn\n0.459749 0.245552 0.529917 Sn\n0.709964 0.877939 0.180734 Sn\n0.752459 0.100797 0.896055 Sn\n0.247541 0.899203 0.103945 Sn\n0.122061 0.290036 0.319266 Sn\n0.290036 0.122061 0.819266 Sn\n0.877939 0.709964 0.680734 Sn\n0.754448 0.540251 0.970083 Sn\n0.245552 0.459749 0.029917 Sn\n0.393985 0.134964 0.406018 F\n0.185996 0.497512 0.458811 F\n0.865036 0.606015 0.093982 F\n0.988095 0.708936 0.253113 F\n0.134964 0.393985 0.906018 F\n0.502488 0.814004 0.041189 F\n0.437276 0.429580 0.790289 F\n0.291064 0.011905 0.246887 F\n0.366064 0.701049 0.911108 F\n0.633936 0.298951 0.088892 F\n0.701049 0.366064 0.411108 F\n0.289240 0.272087 0.659735 F\n0.814004 0.502488 0.541189 F\n0.708936 0.988095 0.753113 F\n0.093134 0.771660 0.792923 F\n0.011905 0.291064 0.746887 F\n0.710760 0.727913 0.340265 F\n0.771660 0.093134 0.292923 F\n0.228340 0.906866 0.707077 F\n0.497512 0.185996 0.958811 F\n0.727913 0.710760 0.840265 F\n0.138083 0.121209 0.983919 F\n0.298951 0.633936 0.588892 F\n0.121209 0.138083 0.483919 F\n0.878791 0.861917 0.516081 F\n0.570420 0.562724 0.709711 F\n0.906866 0.228340 0.207077 F\n0.429580 0.437276 0.290289 F\n0.562724 0.570420 0.209711 F\n0.272087 0.289240 0.159735 F\n0.606015 0.865036 0.593982 F\n0.861917 0.878791 0.016081 F\n",
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{
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{
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{
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{
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"structure_string": "Sm6 Mg6 S18\n1.0\n6.855687 0.000000 0.000000\n-3.427843 5.937199 0.000000\n0.000000 0.000000 17.754389\nSm Mg S\n6 6 18\ndirect\n0.000000 0.000000 0.354992 Sm\n0.000000 0.000000 0.645008 Sm\n0.666667 0.333333 0.688325 Sm\n0.666667 0.333333 0.978341 Sm\n0.333333 0.666667 0.021659 Sm\n0.333333 0.666667 0.311675 Sm\n0.000000 0.000000 0.153479 Mg\n0.000000 0.000000 0.846521 Mg\n0.666667 0.333333 0.486812 Mg\n0.666667 0.333333 0.179854 Mg\n0.333333 0.666667 0.820146 Mg\n0.333333 0.666667 0.513188 Mg\n0.983942 0.360558 0.581358 S\n0.016058 0.639442 0.418642 S\n0.639442 0.623384 0.581358 S\n0.360558 0.376616 0.418642 S\n0.376616 0.016058 0.581358 S\n0.623384 0.983942 0.418642 S\n0.650609 0.693891 0.914691 S\n0.682725 0.972775 0.751975 S\n0.306109 0.956717 0.914691 S\n0.027225 0.709949 0.751975 S\n0.043283 0.349391 0.914691 S\n0.290051 0.317275 0.751975 S\n0.317275 0.027225 0.248025 S\n0.349391 0.306109 0.085309 S\n0.972775 0.290051 0.248025 S\n0.693891 0.043283 0.085309 S\n0.709949 0.682725 0.248025 S\n0.956717 0.650609 0.085309 S\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"S"
],
"chemical_system": "Mg-S-Sm",
"density": 3.7342802165657254,
"density_atomic": 0.04151288693275784,
"volume": 722.6671575165008,
"volume_molar": 14.506677817311532,
"formula_full": "Sm6 Mg6 S18",
"formula_reduced": "SmMgS3",
"formula_anonymous": "ABC3",
"energy": -160.63475761,
"energy_per_atom": -5.354491920333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.58075761,
"band_gap": 0.0,
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"total_magnetization": 4.0884582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.295000Z",
"spacegroup": 148
},
{
"id": "mp-4049",
"created_at": "2022-09-04T14:46:21.560709Z",
"structure_string": "U4 P4 O18\n1.0\n3.567043 -4.536220 0.000000\n3.567043 4.536220 0.000000\n0.000000 0.000000 12.772707\nU P O\n4 4 18\ndirect\n0.208611 0.791389 0.430941 U\n0.291389 0.708611 0.930941 U\n0.791389 0.208611 0.569059 U\n0.708611 0.291389 0.069059 U\n0.109265 0.890735 0.143653 P\n0.390735 0.609265 0.643653 P\n0.890735 0.109265 0.856347 P\n0.609265 0.390735 0.356347 P\n0.941497 0.058503 0.123703 O\n0.558503 0.441497 0.623703 O\n0.058503 0.941497 0.876297 O\n0.441497 0.558503 0.376297 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.639753 0.360247 0.239045 O\n0.860247 0.139753 0.739045 O\n0.853700 0.485806 0.413506 O\n0.646300 0.014194 0.913506 O\n0.485806 0.853700 0.586494 O\n0.014194 0.646300 0.086494 O\n0.146300 0.514194 0.586494 O\n0.353700 0.985806 0.086494 O\n0.514194 0.146300 0.413506 O\n0.985806 0.353700 0.913506 O\n0.139753 0.860247 0.260955 O\n0.360247 0.639753 0.760955 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "O-P-U",
"density": 5.479589602665176,
"density_atomic": 0.06290105777104231,
"volume": 413.34757985531985,
"volume_molar": 9.573989648823371,
"formula_full": "U4 P4 O18",
"formula_reduced": "U2P2O9",
"formula_anonymous": "A2B2C9",
"energy": -240.04584622000004,
"energy_per_atom": -9.232532546923078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -227.67984622,
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"is_magnetic": true,
"total_magnetization": 8.0000554,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.841000Z",
"spacegroup": 64
}
]
}