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{
"id": "mp-1209964",
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{
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{
"id": "mp-1228721",
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"structure_string": "Al4 In1 Ag1 Se8\n1.0\n5.444371 4.141652 0.000000\n-5.444371 4.141652 0.000000\n0.000000 0.053769 8.277844\nAl In Ag Se\n4 1 1 8\ndirect\n0.987948 0.012052 0.500000 Al\n0.511732 0.488268 0.000000 Al\n0.990111 0.489216 0.754364 Al\n0.510784 0.009889 0.245636 Al\n0.502182 0.497818 0.500000 In\n0.999419 0.000581 0.000000 Ag\n0.401344 0.127102 0.999053 Se\n0.904860 0.635307 0.498327 Se\n0.872898 0.598656 0.000947 Se\n0.364693 0.095140 0.501673 Se\n0.867982 0.143286 0.265510 Se\n0.363444 0.634110 0.767147 Se\n0.856714 0.132018 0.734490 Se\n0.365890 0.636556 0.232853 Se\n",
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"elements": [
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{
"id": "mp-769518",
"created_at": "2022-09-04T14:40:30.551686Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n5.226521 0.000000 0.000000\n-0.295830 9.027851 0.000000\n-0.058401 -0.244956 13.165500\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.244246 0.764211 0.001864 Na\n0.247224 0.764178 0.755810 Na\n0.241478 0.755091 0.481624 Na\n0.758522 0.244909 0.518376 Na\n0.752776 0.235822 0.244190 Na\n0.755754 0.235789 0.998136 Na\n0.784258 0.650744 0.625427 Mn\n0.784787 0.653518 0.130722 Mn\n0.215213 0.346482 0.869278 Mn\n0.215742 0.349256 0.374573 Mn\n0.719417 0.572822 0.877944 P\n0.715956 0.572668 0.374134 P\n0.284044 0.427332 0.625866 P\n0.280583 0.427178 0.122056 P\n0.729476 0.919326 0.625785 C\n0.731523 0.920841 0.125160 C\n0.270524 0.080674 0.374215 C\n0.268477 0.079159 0.874840 C\n0.297569 0.943207 0.880156 O\n0.298526 0.946560 0.376426 O\n0.952712 0.853542 0.628204 O\n0.953960 0.857822 0.127648 O\n0.541463 0.821718 0.128555 O\n0.537315 0.818195 0.625372 O\n0.779181 0.672625 0.973225 O\n0.787309 0.668458 0.785832 O\n0.791491 0.671912 0.466495 O\n0.781773 0.665851 0.280508 O\n0.423458 0.533216 0.876215 O\n0.423495 0.532215 0.379671 O\n0.140127 0.575752 0.625925 O\n0.132297 0.572248 0.119608 O\n0.867703 0.427752 0.880392 O\n0.859873 0.424248 0.374075 O\n0.576505 0.467785 0.620329 O\n0.576542 0.466784 0.123785 O\n0.218227 0.334149 0.719492 O\n0.208509 0.328088 0.533505 O\n0.212691 0.331542 0.214168 O\n0.220819 0.327375 0.026775 O\n0.458537 0.178282 0.871445 O\n0.462685 0.181805 0.374628 O\n0.046040 0.142178 0.872352 O\n0.047288 0.146458 0.371796 O\n0.701474 0.053440 0.623574 O\n0.702431 0.056793 0.119844 O\n",
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"formula_full": "Na6 Mn4 P4 C4 O28",
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"spacegroup": 2
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{
"id": "mp-1099668",
"created_at": "2022-09-04T14:40:30.557558Z",
"structure_string": "Sm1 Ni1 O3\n1.0\n3.794022 0.000000 0.000000\n0.000000 3.794022 0.000000\n0.000000 0.000000 3.794022\nSm Ni O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ni\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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{
"id": "mp-1356028",
"created_at": "2022-09-04T14:40:30.567044Z",
"structure_string": "Ba4 Cu8 Te8 Cl8 O22\n1.0\n9.389419 0.000000 0.000000\n-2.938780 8.935692 0.000000\n-1.800980 -5.244838 11.070995\nBa Cu Te Cl O\n4 8 8 8 22\ndirect\n0.963177 0.225789 0.558231 Ba\n0.532416 0.270949 0.448803 Ba\n0.036823 0.774211 0.441769 Ba\n0.467584 0.729051 0.551197 Ba\n0.673207 0.536930 0.017369 Cu\n0.326793 0.463070 0.982631 Cu\n0.643362 0.429890 0.670702 Cu\n0.782258 0.920561 0.984971 Cu\n0.217742 0.079439 0.015029 Cu\n0.858198 0.071244 0.329398 Cu\n0.141802 0.928756 0.670602 Cu\n0.356638 0.570110 0.329298 Cu\n0.540548 0.980208 0.241213 Te\n0.989739 0.515958 0.738848 Te\n0.010261 0.484042 0.261152 Te\n0.459452 0.019792 0.758787 Te\n0.216453 0.266837 0.757913 Te\n0.783547 0.733163 0.242087 Te\n0.712116 0.787146 0.736385 Te\n0.287884 0.212854 0.263615 Te\n0.919131 0.767061 0.918492 Cl\n0.080869 0.232939 0.081508 Cl\n0.230148 0.897743 0.141555 Cl\n0.281871 0.615335 0.847528 Cl\n0.769852 0.102257 0.858445 Cl\n0.718129 0.384665 0.152472 Cl\n0.448098 0.616731 0.082627 Cl\n0.551902 0.383269 0.917373 Cl\n0.710883 0.887792 0.161870 O\n0.441068 0.408278 0.646437 O\n0.866179 0.273102 0.362474 O\n0.151144 0.437533 0.655037 O\n0.848856 0.562467 0.344963 O\n0.694760 0.660615 0.634467 O\n0.558932 0.591722 0.353563 O\n0.133821 0.726898 0.637526 O\n0.625971 0.028574 0.352908 O\n0.815868 0.845867 0.349871 O\n0.653701 0.935283 0.654592 O\n0.054553 0.089837 0.362251 O\n0.289117 0.112208 0.838130 O\n0.945447 0.910163 0.637749 O\n0.374029 0.971426 0.647092 O\n0.184132 0.154133 0.650129 O\n0.346299 0.064717 0.345408 O\n0.372927 0.778748 0.349928 O\n0.120384 0.525201 0.359736 O\n0.305240 0.339385 0.365533 O\n0.879616 0.474799 0.640264 O\n0.627073 0.221252 0.650072 O\n",
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{
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{
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{
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"structure_string": "Eu2 Zr1 Sn1 O6\n1.0\n0.000000 -4.147882 -4.147882\n4.147882 0.000000 -4.147882\n4.147882 -4.147882 0.000000\nEu Zr Sn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Sn\n0.752027 0.247973 0.247973 O\n0.247973 0.752027 0.752027 O\n0.752027 0.247973 0.752027 O\n0.247973 0.752027 0.247973 O\n0.752027 0.752027 0.247973 O\n0.247973 0.247973 0.752027 O\n",
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{
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"created_at": "2022-09-04T14:40:31.318565Z",
"structure_string": "Ho4 Se6 O18\n1.0\n4.266892 -7.390474 0.000000\n4.266892 7.390474 0.000000\n0.000000 0.000000 8.189107\nHo Se O\n4 6 18\ndirect\n0.333333 0.666667 0.039319 Ho\n0.333333 0.666667 0.460681 Ho\n0.666667 0.333333 0.539319 Ho\n0.666667 0.333333 0.960681 Ho\n0.029250 0.732602 0.750000 Se\n0.267398 0.296648 0.750000 Se\n0.703352 0.970750 0.750000 Se\n0.296648 0.029250 0.250000 Se\n0.732602 0.703352 0.250000 Se\n0.970750 0.267398 0.250000 Se\n0.161695 0.750318 0.913375 O\n0.161695 0.750318 0.586625 O\n0.129606 0.500470 0.250000 O\n0.370864 0.870394 0.250000 O\n0.249682 0.411376 0.586625 O\n0.249682 0.411376 0.913375 O\n0.588624 0.838305 0.586625 O\n0.588624 0.838305 0.913375 O\n0.499530 0.629136 0.250000 O\n0.500470 0.370864 0.750000 O\n0.411376 0.161695 0.413375 O\n0.411376 0.161695 0.086625 O\n0.750318 0.588624 0.086625 O\n0.750318 0.588624 0.413375 O\n0.629136 0.129606 0.750000 O\n0.870394 0.499530 0.750000 O\n0.838305 0.249682 0.086625 O\n0.838305 0.249682 0.413375 O\n",
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{
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"structure_string": "Cs2 Al1 Ag1 Cl6\n1.0\n0.000000 5.189553 5.189553\n5.189553 0.000000 5.189553\n5.189553 5.189553 0.000000\nCs Al Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ag\n0.771552 0.228448 0.228448 Cl\n0.228448 0.228448 0.771552 Cl\n0.228448 0.771552 0.771552 Cl\n0.228448 0.771552 0.228448 Cl\n0.771552 0.228448 0.771552 Cl\n0.771552 0.771552 0.228448 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Al",
"Ag",
"Cl"
],
"chemical_system": "Ag-Al-Cl-Cs",
"density": 3.6438282346041655,
"density_atomic": 0.035775041751978424,
"volume": 279.52448160167364,
"volume_molar": 16.833357740713087,
"formula_full": "Cs2 Al1 Ag1 Cl6",
"formula_reduced": "Cs2AlAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -38.25672917,
"energy_per_atom": -3.825672917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -34.57272917,
"band_gap": 2.4585000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.180000Z",
"spacegroup": 225
},
{
"id": "mp-10789",
"created_at": "2022-09-04T14:40:30.578617Z",
"structure_string": "Yb8 Ge24 Pd4\n1.0\n4.014601 -4.121052 0.000000\n4.014601 4.121052 0.000000\n0.000000 0.000000 22.555081\nYb Ge Pd\n8 24 4\ndirect\n0.625031 0.125975 0.084932 Yb\n0.874969 0.374025 0.584932 Yb\n0.625975 0.125031 0.415068 Yb\n0.874025 0.374969 0.915068 Yb\n0.374969 0.874025 0.915068 Yb\n0.125031 0.625975 0.415068 Yb\n0.374025 0.874969 0.584932 Yb\n0.125975 0.625031 0.084932 Yb\n0.596299 0.596299 0.805476 Ge\n0.903701 0.903701 0.305476 Ge\n0.096299 0.096299 0.694524 Ge\n0.403701 0.403701 0.194524 Ge\n0.652142 0.652142 0.694265 Ge\n0.847858 0.847858 0.194265 Ge\n0.152142 0.152142 0.805735 Ge\n0.347858 0.347858 0.305735 Ge\n0.870666 0.870666 0.969749 Ge\n0.629334 0.629334 0.469749 Ge\n0.370666 0.370666 0.530251 Ge\n0.129334 0.129334 0.030251 Ge\n0.851566 0.399689 0.194928 Ge\n0.648434 0.100311 0.694928 Ge\n0.899689 0.351566 0.305072 Ge\n0.600311 0.148434 0.805072 Ge\n0.148434 0.600311 0.805072 Ge\n0.351566 0.899689 0.305072 Ge\n0.100311 0.648434 0.694928 Ge\n0.399689 0.851566 0.194928 Ge\n0.121707 0.121707 0.464312 Ge\n0.378293 0.378293 0.964312 Ge\n0.621707 0.621707 0.035688 Ge\n0.878293 0.878293 0.535688 Ge\n0.874273 0.874273 0.859448 Pd\n0.625727 0.625727 0.359448 Pd\n0.374273 0.374273 0.640552 Pd\n0.125727 0.125727 0.140552 Pd\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Ge-Pd-Yb",
"density": 7.906120639151217,
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"volume": 746.3196385436435,
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"formula_full": "Yb8 Ge24 Pd4",
"formula_reduced": "Yb2Ge6Pd",
"formula_anonymous": "AB2C6",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.775000Z",
"spacegroup": 64
}
]
}