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{
"id": "mp-1025102",
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{
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{
"id": "mp-866165",
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{
"id": "mp-759895",
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"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.216436 0.000000 0.000000\n0.072892 9.140426 0.000000\n0.197895 0.204116 10.175280\nLi Fe B O\n4 8 8 24\ndirect\n0.152245 0.173184 0.651110 Li\n0.332195 0.329927 0.400340 Li\n0.332011 0.315717 0.925140 Li\n0.660857 0.675169 0.654905 Li\n0.160778 0.837340 0.629530 Fe\n0.176083 0.503110 0.137831 Fe\n0.314094 0.989410 0.881704 Fe\n0.334843 0.671921 0.371255 Fe\n0.662861 0.342031 0.628118 Fe\n0.670298 0.003245 0.125931 Fe\n0.843626 0.150902 0.372688 Fe\n0.829092 0.499813 0.888832 Fe\n0.161243 0.505053 0.623865 B\n0.165791 0.836580 0.131909 B\n0.344126 0.001192 0.384311 B\n0.325351 0.656892 0.864462 B\n0.665014 0.000118 0.631857 B\n0.668730 0.327912 0.123421 B\n0.827258 0.494948 0.382378 B\n0.827409 0.175478 0.878163 B\n0.095680 0.498931 0.355806 O\n0.088880 0.171204 0.857367 O\n0.199053 0.782803 0.822201 O\n0.236181 0.868417 0.432604 O\n0.215864 0.130302 0.402613 O\n0.191492 0.536160 0.915627 O\n0.285232 0.372519 0.613509 O\n0.323644 0.946209 0.081202 O\n0.289529 0.635378 0.586028 O\n0.281865 0.709611 0.183816 O\n0.407668 0.334697 0.118126 O\n0.399449 0.000938 0.662845 O\n0.583696 0.994536 0.324539 O\n0.585959 0.647416 0.849895 O\n0.691368 0.307087 0.844757 O\n0.714774 0.361351 0.415575 O\n0.684672 0.620238 0.381147 O\n0.683609 0.060455 0.926730 O\n0.814670 0.448996 0.079894 O\n0.796862 0.868950 0.632858 O\n0.787564 0.129503 0.599960 O\n0.796475 0.201310 0.164101 O\n0.908216 0.848758 0.127791 O\n0.910660 0.513872 0.671751 O\n",
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"formula_full": "Li4 Fe8 B8 O24",
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},
{
"id": "mp-1174015",
"created_at": "2022-09-04T14:47:08.821289Z",
"structure_string": "Li6 Mn4 O10\n1.0\n2.860493 -0.000078 -0.295136\n1.377068 4.863507 -0.660272\n-0.086423 -0.488631 13.158286\nLi Mn O\n6 4 10\ndirect\n0.099991 0.499777 0.699880 Li\n0.599952 0.999945 0.200027 Li\n0.298129 0.517299 0.113801 Li\n0.901786 0.482706 0.286246 Li\n0.511297 0.463527 0.485841 Li\n0.688783 0.536477 0.914137 Li\n0.213464 0.958021 0.384548 Mn\n0.389990 0.025181 0.806382 Mn\n0.986336 0.042238 0.015351 Mn\n0.809777 0.974750 0.593609 Mn\n0.351348 0.260351 0.963317 O\n0.848659 0.739736 0.436712 O\n0.946025 0.248637 0.141297 O\n0.253892 0.751415 0.258747 O\n0.579946 0.193746 0.353105 O\n0.619927 0.806421 0.046955 O\n0.175124 0.191396 0.540934 O\n0.025172 0.808601 0.859128 O\n0.755756 0.244613 0.755964 O\n0.444646 0.755162 0.644020 O\n",
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"formula_full": "Li6 Mn4 O10",
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},
{
"id": "mp-720710",
"created_at": "2022-09-04T14:47:08.830275Z",
"structure_string": "K6 H4 S4 N2 O14\n1.0\n6.818680 0.000000 0.000000\n-1.845882 7.839859 0.000000\n-0.127968 -1.152597 8.137570\nK H S N O\n6 4 4 2 14\ndirect\n0.313083 0.944558 0.240862 K\n0.686917 0.055442 0.759138 K\n0.801233 0.655597 0.936236 K\n0.198767 0.344403 0.063764 K\n0.331587 0.326084 0.576567 K\n0.668413 0.673916 0.423433 K\n0.099713 0.545204 0.339743 H\n0.900287 0.454796 0.660257 H\n0.219287 0.683489 0.480585 H\n0.780713 0.316511 0.519415 H\n0.150799 0.937853 0.722815 S\n0.849201 0.062147 0.277185 S\n0.319395 0.693272 0.854024 S\n0.680605 0.306728 0.145976 S\n0.248848 0.872779 0.877307 N\n0.751152 0.127221 0.122693 N\n0.959092 0.814172 0.662256 O\n0.040908 0.185828 0.337744 O\n0.113593 0.107085 0.790733 O\n0.886407 0.892915 0.209267 O\n0.295328 0.957663 0.588554 O\n0.704672 0.042337 0.411446 O\n0.145363 0.542465 0.802233 O\n0.854637 0.457535 0.197767 O\n0.478938 0.693689 0.732013 O\n0.521062 0.306311 0.267987 O\n0.399857 0.682130 0.019653 O\n0.600143 0.317870 0.980347 O\n0.236136 0.598460 0.388552 O\n0.763864 0.401540 0.611448 O\n",
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"formula_full": "K6 H4 S4 N2 O14",
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{
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"structure_string": "Nb3 Si1\n1.0\n-1.606905 -2.729225 0.000000\n-1.606905 2.729225 0.000000\n0.000000 0.000000 -8.136732\nNb Si\n3 1\ndirect\n0.999273 0.000727 0.484473 Nb\n0.999273 0.000727 0.015527 Nb\n0.665771 0.334229 0.750000 Nb\n0.335684 0.664316 0.250000 Si\n",
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{
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"structure_string": "Hf1 Sc1 Hg2\n1.0\n-5.829692 5.970137 8.443256\n5.829692 -5.970137 8.443256\n5.829692 5.970137 -8.443256\nHf Sc Hg\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Sc\n0.000000 0.250972 0.250972 Hg\n0.000000 0.749028 0.749028 Hg\n",
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{
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"structure_string": "Li4 Bi2 As2 C2 O14\n1.0\n7.172602 0.000000 0.000000\n0.000000 5.139045 0.000000\n0.000000 0.048518 9.344002\nLi Bi As C O\n4 2 2 2 14\ndirect\n0.056957 0.213454 0.789928 Li\n0.443043 0.213454 0.789928 Li\n0.556957 0.786546 0.210072 Li\n0.943043 0.786546 0.210072 Li\n0.750000 0.778611 0.639952 Bi\n0.250000 0.221389 0.360048 Bi\n0.250000 0.727672 0.613236 As\n0.750000 0.272328 0.386764 As\n0.750000 0.743886 0.930979 C\n0.250000 0.256114 0.069021 C\n0.250000 0.261457 0.932692 O\n0.750000 0.967779 0.859820 O\n0.750000 0.532280 0.853361 O\n0.059410 0.879073 0.688021 O\n0.440590 0.879073 0.688021 O\n0.750000 0.227350 0.571899 O\n0.250000 0.399079 0.641472 O\n0.750000 0.600921 0.358528 O\n0.250000 0.772650 0.428101 O\n0.559410 0.120927 0.311979 O\n0.940590 0.120927 0.311979 O\n0.250000 0.467720 0.146639 O\n0.250000 0.032221 0.140180 O\n0.750000 0.738543 0.067308 O\n",
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{
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"structure_string": "Tc2 C10 I2 O10\n1.0\n3.870690 -5.675028 0.000000\n3.870690 5.675028 0.000000\n0.000000 0.000000 11.026519\nTc C I O\n2 10 2 10\ndirect\n0.357754 0.642246 0.250000 Tc\n0.642246 0.357754 0.750000 Tc\n0.186875 0.813125 0.250000 C\n0.813125 0.186875 0.750000 C\n0.180866 0.447393 0.376920 C\n0.447393 0.180866 0.623080 C\n0.180866 0.447393 0.123080 C\n0.447393 0.180866 0.876920 C\n0.819134 0.552607 0.623080 C\n0.552607 0.819134 0.376920 C\n0.819134 0.552607 0.876920 C\n0.552607 0.819134 0.123080 C\n0.609493 0.390507 0.250000 I\n0.390507 0.609493 0.750000 I\n0.084665 0.915335 0.250000 O\n0.915335 0.084665 0.750000 O\n0.079998 0.331172 0.448054 O\n0.331172 0.079998 0.551946 O\n0.079998 0.331172 0.051946 O\n0.331172 0.079998 0.948054 O\n0.920002 0.668828 0.551946 O\n0.668828 0.920002 0.448054 O\n0.920002 0.668828 0.948054 O\n0.668828 0.920002 0.051946 O\n",
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{
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"structure_string": "Li1 Fe8 O12\n1.0\n0.079760 5.260367 0.026502\n0.035728 0.026693 5.359097\n7.665097 0.116363 0.051571\nLi Fe O\n1 8 12\ndirect\n0.606414 0.385724 0.695565 Li\n0.254012 0.532622 0.105360 Fe\n0.253788 0.028848 0.384550 Fe\n0.205578 0.475795 0.594796 Fe\n0.258314 0.972486 0.886322 Fe\n0.771432 0.492478 0.928942 Fe\n0.750629 0.956038 0.606759 Fe\n0.735917 0.536428 0.374421 Fe\n0.758909 0.035832 0.110559 Fe\n0.386743 0.594589 0.841874 O\n0.102415 0.103612 0.649791 O\n0.097489 0.399915 0.345700 O\n0.410987 0.892508 0.155524 O\n0.598346 0.390833 0.163535 O\n0.894587 0.898403 0.348770 O\n0.874264 0.605645 0.652019 O\n0.613203 0.091549 0.840427 O\n0.980329 0.771345 0.011307 O\n0.542219 0.243903 0.493790 O\n0.060789 0.249242 0.008664 O\n0.443635 0.742203 0.497755 O\n",
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"density": 4.96341189580181,
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"volume": 216.02071366841488,
"volume_molar": 6.194795927556431,
"formula_full": "Li1 Fe8 O12",
"formula_reduced": "Li(Fe2O3)4",
"formula_anonymous": "AB8C12",
"energy": -160.75253879,
"energy_per_atom": -7.654882799523809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.46053879,
"band_gap": 1.1315,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.9988977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.467000Z",
"spacegroup": 1
},
{
"id": "mp-4653",
"created_at": "2022-09-04T14:47:08.845804Z",
"structure_string": "Y1 Si2 Ir2\n1.0\n-2.042959 2.042959 4.996204\n2.042959 -2.042959 4.996204\n2.042959 2.042959 -4.996204\nY Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.621476 0.621476 0.000000 Si\n0.378524 0.378524 0.000000 Si\n0.750000 0.250000 0.500000 Ir\n0.250000 0.750000 0.500000 Ir\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Y",
"Si",
"Ir"
],
"chemical_system": "Ir-Si-Y",
"density": 10.541550778740104,
"density_atomic": 0.059944666516464004,
"volume": 83.41025633409326,
"volume_molar": 10.046166089431825,
"formula_full": "Y1 Si2 Ir2",
"formula_reduced": "Y(SiIr)2",
"formula_anonymous": "AB2C2",
"energy": -40.46137483,
"energy_per_atom": -8.092274966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.46137483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001507,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.340000Z",
"spacegroup": 139
}
]
}