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{
"id": "mp-1183688",
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{
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{
"id": "mp-1093844",
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"structure_string": "Cr1 Ga1 Rh2\n1.0\n-4.596821 5.110919 7.197448\n4.596821 -5.110919 7.197448\n4.596821 5.110919 -7.197448\nCr Ga Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ga\n0.000000 0.224905 0.224905 Rh\n0.000000 0.775095 0.775095 Rh\n",
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{
"id": "mp-1018079",
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"structure_string": "Cr1 Ga1 P2\n1.0\n3.859847 0.000000 0.000000\n0.000000 3.859847 0.000000\n0.000000 0.000000 5.469832\nCr Ga P\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.757194 P\n0.500000 0.000000 0.242806 P\n",
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"formula_full": "Cr1 Ga1 P2",
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"spacegroup": 115
},
{
"id": "mp-756183",
"created_at": "2022-09-04T14:43:15.519362Z",
"structure_string": "Cr1 Ga1 O4\n1.0\n4.535277 0.014215 0.150305\n-4.547265 2.951276 -0.145119\n-0.012842 -0.010716 4.543583\nCr Ga O\n1 1 4\ndirect\n0.504314 0.000233 0.498411 Cr\n0.503083 0.499351 0.998387 Ga\n0.209171 0.999323 0.793566 O\n0.194677 0.500294 0.686762 O\n0.799169 0.999355 0.203122 O\n0.814207 0.498980 0.308825 O\n",
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"spacegroup": 65
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{
"id": "mp-1215140",
"created_at": "2022-09-04T14:40:00.396456Z",
"structure_string": "Cr1 Ga1 Mo6 H38 O40\n1.0\n6.882912 0.000000 0.000000\n-2.435690 11.186741 0.000000\n-1.381808 -2.774726 11.413982\nCr Ga Mo H O\n1 1 6 38 40\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ga\n0.977733 0.071923 0.291078 Mo\n0.022267 0.928077 0.708922 Mo\n0.338246 0.244939 0.179564 Mo\n0.661754 0.755061 0.820436 Mo\n0.371732 0.167174 0.894951 Mo\n0.628268 0.832826 0.105049 Mo\n0.683585 0.478951 0.125808 H\n0.316415 0.521049 0.874192 H\n0.035308 0.233793 0.978494 H\n0.964692 0.766207 0.021506 H\n0.357656 0.598187 0.446365 H\n0.642344 0.401813 0.553635 H\n0.224013 0.814817 0.376051 H\n0.775987 0.185183 0.623949 H\n0.463653 0.565448 0.275926 H\n0.536347 0.434552 0.724074 H\n0.702379 0.088822 0.085275 H\n0.297621 0.911178 0.914725 H\n0.169370 0.713326 0.139052 H\n0.830630 0.286674 0.860949 H\n0.146207 0.631687 0.008230 H\n0.853793 0.368313 0.991770 H\n0.449595 0.081426 0.633564 H\n0.550405 0.918574 0.366436 H\n0.026730 0.351624 0.301917 H\n0.973270 0.648376 0.698083 H\n0.010716 0.811371 0.303430 H\n0.989284 0.188629 0.696570 H\n0.404971 0.110012 0.510843 H\n0.595029 0.889988 0.489157 H\n0.282351 0.982907 0.161751 H\n0.717649 0.017093 0.838249 H\n0.074367 0.543940 0.739372 H\n0.925633 0.456060 0.260628 H\n0.647200 0.340233 0.414925 H\n0.352800 0.659767 0.585075 H\n0.022169 0.307525 0.581558 H\n0.977831 0.692475 0.418442 H\n0.098007 0.451609 0.886149 H\n0.901993 0.548391 0.113851 H\n0.480733 0.293388 0.646100 H\n0.519267 0.706612 0.353900 H\n0.249865 0.380234 0.575105 H\n0.750135 0.619766 0.424895 H\n0.789809 0.033568 0.100475 O\n0.210191 0.966432 0.899525 O\n0.514774 0.619031 0.354912 O\n0.485226 0.380969 0.645088 O\n0.187761 0.037079 0.151943 O\n0.812239 0.962921 0.848057 O\n0.822640 0.471063 0.128840 O\n0.177360 0.528937 0.871160 O\n0.106268 0.360980 0.535904 O\n0.893732 0.639020 0.464096 O\n0.090840 0.229247 0.249763 O\n0.909160 0.770753 0.750237 O\n0.510061 0.250185 0.301842 O\n0.489939 0.749815 0.698158 O\n0.487286 0.179799 0.058574 O\n0.512714 0.820201 0.941426 O\n0.434593 0.887920 0.167963 O\n0.565407 0.112080 0.832037 O\n0.373027 0.397863 0.169023 O\n0.626973 0.602137 0.830977 O\n0.006818 0.566757 0.670053 O\n0.993182 0.433243 0.329947 O\n0.582642 0.679400 0.110786 O\n0.417358 0.320600 0.889214 O\n0.788565 0.113112 0.362349 O\n0.211435 0.886888 0.637651 O\n0.092757 0.760083 0.334868 O\n0.907243 0.239917 0.665132 O\n0.167980 0.066863 0.399507 O\n0.832020 0.933137 0.600493 O\n0.495528 0.140646 0.587366 O\n0.504472 0.859354 0.412634 O\n0.143145 0.106722 0.765060 O\n0.856855 0.893278 0.234940 O\n0.278643 0.595486 0.512690 O\n0.721357 0.404514 0.487310 O\n0.072148 0.666779 0.069063 O\n0.927852 0.333221 0.930937 O\n0.118708 0.177402 0.002757 O\n0.881292 0.822598 0.997243 O\n",
"nsites": 86,
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"elements": [
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],
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"volume": 878.8464111174362,
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"formula_full": "Cr1 Ga1 Mo6 H38 O40",
"formula_reduced": "CrGaMo6(H19O20)2",
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"energy": -534.51558977,
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"spacegroup": 2
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{
"id": "mp-1097300",
"created_at": "2022-09-04T14:48:13.652440Z",
"structure_string": "Cr1 Ga1 Ir2\n1.0\n-4.513133 5.094610 7.204247\n4.513133 -5.094610 7.204247\n4.513133 5.094610 -7.204247\nCr Ga Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ga\n0.000000 0.234418 0.234418 Ir\n0.000000 0.765582 0.765582 Ir\n",
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{
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"structure_string": "Cr1 Ga1 Fe2\n1.0\n0.000000 2.846884 2.846884\n2.846884 0.000000 2.846884\n2.846884 2.846884 0.000000\nCr Ga Fe\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n",
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{
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"structure_string": "Cr1 Ga1 Fe2\n1.0\n1.499913 -2.060503 0.000000\n1.499913 2.060503 0.000000\n0.000000 0.000000 7.998737\nCr Ga Fe\n1 1 2\ndirect\n0.000000 0.000000 0.007816 Cr\n0.500000 0.500000 0.748183 Ga\n0.000000 0.000000 0.493943 Fe\n0.500000 0.500000 0.250058 Fe\n",
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{
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"formula_full": "Cr1 Ga1 Fe1 Se4",
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{
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"structure_string": "Cr1 Ga1 Co2\n1.0\n0.000000 2.862799 2.862799\n2.862799 0.000000 2.862799\n2.862799 2.862799 0.000000\nCr Ga Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n",
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{
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"structure_string": "Cr1 Fe5 P6 O24\n1.0\n7.241112 -4.316976 0.000000\n7.241112 4.316976 0.000000\n4.667435 0.000000 7.020330\nCr Fe P O\n1 5 6 24\ndirect\n0.142235 0.142235 0.142235 Cr\n0.998154 0.998154 0.998154 Fe\n0.646407 0.646407 0.646407 Fe\n0.500505 0.500505 0.500505 Fe\n0.853707 0.853707 0.853707 Fe\n0.353981 0.353981 0.353981 Fe\n0.953784 0.250690 0.544274 P\n0.544274 0.953784 0.250690 P\n0.250690 0.544274 0.953784 P\n0.750963 0.452590 0.048328 P\n0.452590 0.048328 0.750963 P\n0.048328 0.750963 0.452590 P\n0.504206 0.107006 0.324625 O\n0.324625 0.504206 0.107006 O\n0.107006 0.324625 0.504206 O\n0.940449 0.094226 0.748094 O\n0.994383 0.179454 0.390465 O\n0.749719 0.405590 0.561049 O\n0.748094 0.940449 0.094226 O\n0.561049 0.749719 0.405590 O\n0.824363 0.606780 0.005467 O\n0.405590 0.561049 0.749719 O\n0.906348 0.248926 0.062389 O\n0.606780 0.005467 0.824363 O\n0.390465 0.994383 0.179454 O\n0.094226 0.748094 0.940449 O\n0.595837 0.438089 0.251129 O\n0.179454 0.390465 0.994383 O\n0.438089 0.251129 0.595837 O\n0.248926 0.062389 0.906348 O\n0.251129 0.595837 0.438089 O\n0.005467 0.824363 0.606780 O\n0.062389 0.906348 0.248926 O\n0.892757 0.680242 0.492792 O\n0.680242 0.492792 0.892757 O\n0.492792 0.892757 0.680242 O\n",
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"elements": [
"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-O-P",
"density": 3.4089859838720797,
"density_atomic": 0.08202194787747566,
"volume": 438.906913717494,
"volume_molar": 7.342108930399789,
"formula_full": "Cr1 Fe5 P6 O24",
"formula_reduced": "CrFe5(PO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -287.22478401,
"energy_per_atom": -7.9784662225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.45778401,
"band_gap": 1.4095,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0001613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.314000Z",
"spacegroup": 146
}
]
}