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{
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{
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{
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{
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"structure_string": "Nd8 Al2\n1.0\n0.000000 5.722327 5.722327\n5.722327 0.000000 5.722327\n5.722327 5.722327 0.000000\nNd Al\n8 2\ndirect\n0.893566 0.893566 0.893566 Nd\n0.893566 0.893566 0.319301 Nd\n0.893566 0.319301 0.893566 Nd\n0.356434 0.356434 0.930699 Nd\n0.356434 0.356434 0.356434 Nd\n0.319301 0.893566 0.893566 Nd\n0.356434 0.930699 0.356434 Nd\n0.930699 0.356434 0.356434 Nd\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Al\n",
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{
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"structure_string": "Ba2 Mg2 Pb2\n1.0\n5.088415 0.000000 0.000000\n0.000000 5.088415 0.000000\n0.000000 0.000000 8.533223\nBa Mg Pb\n2 2 2\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.648923 Mg\n0.000000 0.500000 0.351077 Mg\n0.500000 0.000000 0.305499 Pb\n0.000000 0.500000 0.694501 Pb\n",
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{
"id": "mp-1228721",
"created_at": "2022-09-04T14:40:30.869596Z",
"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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{
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"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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{
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{
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"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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"volume_molar": 14.730885743178225,
"formula_full": "Gd2 Zn1 Ag1",
"formula_reduced": "Gd2ZnAg",
"formula_anonymous": "ABC2",
"energy": -33.61187391,
"energy_per_atom": -8.4029684775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.61187391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:48.717000Z",
"spacegroup": 123
},
{
"id": "mp-1517132",
"created_at": "2022-09-04T14:40:31.230029Z",
"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",
"nsites": 10,
"nelements": 4,
"elements": [
"Eu",
"Zr",
"Sn",
"O"
],
"chemical_system": "Eu-O-Sn-Zr",
"density": 7.095270104091939,
"density_atomic": 0.0700633381647734,
"volume": 142.72799815050521,
"volume_molar": 8.59528095255362,
"formula_full": "Eu2 Zr1 Sn1 O6",
"formula_reduced": "Eu2ZrSnO6",
"formula_anonymous": "ABC2D6",
"energy": -93.42085229,
"energy_per_atom": -9.342085229,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -89.29885229,
"band_gap": 0.5011999999999999,
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"total_magnetization": 13.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.865000Z",
"spacegroup": 225
}
]
}