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{
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{
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"formula_full": "Mn1 Tl1 Cl3",
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},
{
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"structure_string": "Mn6 Al6 O18\n1.0\n6.013535 -0.383687 -0.000158\n-3.334673 4.998261 0.000479\n0.000028 0.000569 10.614482\nMn Al O\n6 6 18\ndirect\n0.655074 0.987155 0.491502 Mn\n0.682405 0.681404 0.016371 Mn\n0.014011 0.344140 0.991897 Mn\n0.985838 0.655730 0.491872 Mn\n0.317480 0.318577 0.516283 Mn\n0.345832 0.013655 0.991597 Mn\n0.643225 0.333852 0.238808 Al\n0.357170 0.665967 0.738960 Al\n0.666835 0.357928 0.739276 Al\n0.333083 0.641660 0.239326 Al\n0.968853 0.970228 0.759031 Al\n0.031165 0.029736 0.258944 Al\n0.740225 0.396592 0.048909 O\n0.260075 0.603637 0.548999 O\n0.602193 0.261691 0.549266 O\n0.398238 0.738757 0.049904 O\n0.062793 0.061636 0.932116 O\n0.937158 0.938215 0.432083 O\n0.441444 0.008455 0.821316 O\n0.373465 0.374602 0.340121 O\n0.991412 0.559708 0.321475 O\n0.008690 0.440066 0.821399 O\n0.625574 0.625344 0.840382 O\n0.558398 0.991481 0.321305 O\n0.292466 0.047951 0.164745 O\n0.290966 0.292500 0.694140 O\n0.953236 0.708887 0.665511 O\n0.045663 0.290436 0.165418 O\n0.709287 0.707365 0.194158 O\n0.707747 0.952642 0.664888 O\n",
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{
"id": "mp-754092",
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"structure_string": "Sc4 Ti4 O12\n1.0\n5.155586 0.000000 0.000000\n0.000000 5.519722 0.000000\n0.000000 0.000000 7.539189\nSc Ti O\n4 4 12\ndirect\n0.980271 0.931055 0.749701 Sc\n0.519729 0.431055 0.749701 Sc\n0.480271 0.568945 0.249701 Sc\n0.019729 0.068945 0.249701 Sc\n0.001125 0.503645 0.506708 Ti\n0.498875 0.003645 0.506708 Ti\n0.501125 0.996355 0.006708 Ti\n0.998875 0.496355 0.006708 Ti\n0.855638 0.430237 0.258653 O\n0.816069 0.198307 0.580984 O\n0.828156 0.176845 0.944204 O\n0.683931 0.698307 0.580984 O\n0.671844 0.676845 0.944204 O\n0.644362 0.930237 0.258653 O\n0.355638 0.069763 0.758653 O\n0.316069 0.301693 0.080984 O\n0.328156 0.323155 0.444204 O\n0.183931 0.801693 0.080984 O\n0.171844 0.823155 0.444204 O\n0.144362 0.569763 0.758653 O\n",
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{
"id": "mp-866811",
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"structure_string": "Ca4 Sn4 S12\n1.0\n3.843456 0.000000 0.000000\n0.000000 8.306908 0.000000\n0.000000 0.000000 13.790834\nCa Sn S\n4 4 12\ndirect\n0.250000 0.061857 0.181093 Ca\n0.250000 0.561857 0.318907 Ca\n0.750000 0.938143 0.818907 Ca\n0.750000 0.438143 0.681093 Ca\n0.250000 0.321434 0.944349 Sn\n0.250000 0.821434 0.555651 Sn\n0.750000 0.678566 0.055651 Sn\n0.750000 0.178566 0.444349 Sn\n0.250000 0.482342 0.108680 S\n0.250000 0.982342 0.391320 S\n0.750000 0.517658 0.891320 S\n0.750000 0.017658 0.608680 S\n0.250000 0.357316 0.510203 S\n0.250000 0.857316 0.989797 S\n0.750000 0.642684 0.489797 S\n0.750000 0.142684 0.010203 S\n0.250000 0.198311 0.780626 S\n0.250000 0.698311 0.719374 S\n0.750000 0.801689 0.219374 S\n0.750000 0.301689 0.280626 S\n",
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"spacegroup": 62
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{
"id": "mp-1283849",
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"structure_string": "Sr2 Co2 O6\n1.0\n3.899938 -0.000034 -0.000217\n-0.000255 3.907838 3.907251\n-0.000184 -3.908070 3.907331\nSr Co O\n2 2 6\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.499999 0.500001 Co\n0.000000 0.000000 0.000000 Co\n0.000028 0.270599 0.270734 O\n0.999972 0.729401 0.729267 O\n0.000031 0.229487 0.770644 O\n0.999969 0.770513 0.229355 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.499999 O\n",
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{
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{
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"formula_full": "Nd1 Ga3 Cu1",
"formula_reduced": "NdGa3Cu",
"formula_anonymous": "ABC3",
"energy": -20.474977430000003,
"energy_per_atom": -4.094995486,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.474977430000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.195000Z",
"spacegroup": 119
},
{
"id": "mp-1232315",
"created_at": "2022-09-04T14:44:07.805774Z",
"structure_string": "Tb4 Mg4 Se12\n1.0\n7.669098 0.000000 -3.604290\n0.000000 11.951104 0.000000\n-2.429867 0.000000 7.175249\nTb Mg Se\n4 4 12\ndirect\n0.963407 0.000000 0.189406 Tb\n0.036593 0.000000 0.810594 Tb\n0.463407 0.500000 0.189406 Tb\n0.536593 0.500000 0.810594 Tb\n0.000000 0.327865 0.000000 Mg\n0.000000 0.672135 0.000000 Mg\n0.500000 0.827865 0.000000 Mg\n0.500000 0.172135 0.000000 Mg\n0.258291 0.154414 0.234293 Se\n0.741709 0.845587 0.765707 Se\n0.741709 0.154414 0.765707 Se\n0.258291 0.845587 0.234293 Se\n0.758291 0.654413 0.234293 Se\n0.241709 0.345587 0.765707 Se\n0.241709 0.654413 0.765707 Se\n0.758291 0.345587 0.234293 Se\n0.293671 0.000000 0.698128 Se\n0.706329 0.000000 0.301872 Se\n0.793671 0.500000 0.698128 Se\n0.206329 0.500000 0.301872 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tb",
"density": 5.046233731803071,
"density_atomic": 0.03616803281718722,
"volume": 552.9745037860037,
"volume_molar": 16.650451492452337,
"formula_full": "Tb4 Mg4 Se12",
"formula_reduced": "TbMgSe3",
"formula_anonymous": "ABC3",
"energy": -95.55072076,
"energy_per_atom": -4.777536038,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.88672076,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.525000Z",
"spacegroup": 12
}
]
}