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{
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{
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"formula_full": "Li1 Ta2 Te4 Br10 O1",
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{
"id": "mp-866115",
"created_at": "2022-09-04T14:43:24.112197Z",
"structure_string": "Be2 Pd1 Rh1\n1.0\n0.000000 2.806174 2.806174\n2.806174 0.000000 2.806174\n2.806174 2.806174 0.000000\nBe Pd Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "mp-1186113",
"created_at": "2022-09-04T14:43:24.113479Z",
"structure_string": "Ni1 Sb1 O3\n1.0\n3.801767 0.000000 0.000000\n0.000000 3.801767 0.000000\n0.000000 0.000000 3.801767\nNi Sb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"spacegroup": 221
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{
"id": "mp-1245826",
"created_at": "2022-09-04T14:43:24.121288Z",
"structure_string": "K2 Sn2 N2\n1.0\n3.462212 0.000000 0.000000\n-1.731106 2.998360 0.000000\n0.000000 0.000000 12.239699\nK Sn N\n2 2 2\ndirect\n0.666670 0.333340 0.748381 K\n0.333330 0.666660 0.248381 K\n0.999996 0.999992 0.505021 Sn\n0.000004 0.000008 0.005021 Sn\n0.333330 0.666660 0.591237 N\n0.666670 0.333340 0.091237 N\n",
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"updated_at": "2021-11-28T01:36:13.522000Z",
"spacegroup": 186
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{
"id": "mp-799262",
"created_at": "2022-09-04T14:43:24.171176Z",
"structure_string": "Li3 V1 O3 F2\n1.0\n3.903756 0.000000 0.000000\n-1.948963 -4.811558 0.000000\n0.055596 2.528123 -5.489413\nLi V O F\n3 1 3 2\ndirect\n0.253757 0.156361 0.675874 Li\n0.682266 0.565712 0.896826 Li\n0.741735 0.773141 0.353574 Li\n0.947951 0.027926 0.978370 V\n0.127728 0.541352 0.848902 O\n0.521931 0.974245 0.021125 O\n0.815597 0.191461 0.720797 O\n0.177035 0.677178 0.330833 F\n0.878265 0.372643 0.179953 F\n",
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"formula_full": "Li3 V1 O3 F2",
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{
"id": "mp-1210060",
"created_at": "2022-09-04T14:43:24.122961Z",
"structure_string": "Rb8 Ce4 I20\n1.0\n9.447995 0.000000 0.000000\n0.000000 10.132655 0.000000\n0.000000 0.000000 15.118086\nRb Ce I\n8 4 20\ndirect\n0.945665 0.004109 0.827469 Rb\n0.054335 0.995891 0.172531 Rb\n0.445665 0.995891 0.672531 Rb\n0.054335 0.504109 0.172531 Rb\n0.554335 0.004109 0.327469 Rb\n0.945665 0.495891 0.827469 Rb\n0.554335 0.495891 0.327469 Rb\n0.445665 0.504109 0.672531 Rb\n0.923823 0.750000 0.504168 Ce\n0.076177 0.250000 0.495832 Ce\n0.423823 0.250000 0.995832 Ce\n0.576177 0.750000 0.004168 Ce\n0.122811 0.750000 0.676222 I\n0.877189 0.250000 0.323778 I\n0.622811 0.250000 0.823778 I\n0.377189 0.750000 0.176222 I\n0.836712 0.044516 0.574711 I\n0.163288 0.955484 0.425289 I\n0.336712 0.955484 0.925289 I\n0.163288 0.544516 0.425289 I\n0.663288 0.044516 0.074711 I\n0.836712 0.455484 0.574711 I\n0.663288 0.455484 0.074711 I\n0.336712 0.544516 0.925289 I\n0.580250 0.750000 0.509199 I\n0.419750 0.250000 0.490801 I\n0.080250 0.250000 0.990801 I\n0.919750 0.750000 0.009199 I\n0.660368 0.750000 0.799258 I\n0.339632 0.250000 0.200742 I\n0.160368 0.250000 0.700742 I\n0.839632 0.750000 0.299258 I\n",
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{
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"structure_string": "K2 Ti2 F8\n1.0\n4.350919 6.510870 0.000000\n-4.350919 6.510870 0.000000\n0.000000 1.188947 3.832028\nK Ti F\n2 2 8\ndirect\n0.307788 0.307788 0.686329 K\n0.692212 0.692212 0.313671 K\n0.810716 0.189284 0.000000 Ti\n0.189284 0.810716 0.000000 Ti\n0.899121 0.899121 0.098334 F\n0.799758 0.443875 0.882244 F\n0.443875 0.799758 0.882244 F\n0.804655 0.195345 0.500000 F\n0.195345 0.804655 0.500000 F\n0.556125 0.200242 0.117756 F\n0.200242 0.556125 0.117756 F\n0.100879 0.100879 0.901666 F\n",
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{
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"structure_string": "Cs1 Rb2 V1 F6\n1.0\n6.725728 0.000000 0.000000\n3.362864 5.824651 0.000000\n3.362864 1.941550 5.491534\nCs Rb V F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 V\n0.206269 0.793731 0.206269 F\n0.793731 0.793731 0.206269 F\n0.793731 0.206269 0.793731 F\n0.793731 0.206269 0.206269 F\n0.206269 0.793731 0.793731 F\n0.206269 0.206269 0.793731 F\n",
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{
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{
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{
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],
"chemical_system": "Ag-O-Tb-W",
"density": 7.883642992548131,
"density_atomic": 0.07472003197894102,
"volume": 321.19900600101624,
"volume_molar": 8.059606775459187,
"formula_full": "Tb2 Ag2 W4 O16",
"formula_reduced": "TbAg(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -203.01395864,
"energy_per_atom": -8.458914943333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.26995864,
"band_gap": 3.1116,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.064000Z",
"spacegroup": 12
}
]
}