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{
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{
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"structure_string": "Li7 Mn5 O12\n1.0\n5.970018 0.000000 0.000000\n-0.241590 6.006293 0.000000\n-1.448732 -1.573994 6.153386\nLi Mn O\n7 5 12\ndirect\n0.838588 0.821538 0.324541 Li\n0.165184 0.661499 0.672942 Li\n0.500000 0.500000 0.000000 Li\n0.161412 0.178462 0.675459 Li\n0.500000 0.000000 0.000000 Li\n0.834816 0.338501 0.327058 Li\n0.000000 0.500000 0.000000 Li\n0.676387 0.660953 0.666811 Mn\n0.000000 0.000000 0.000000 Mn\n0.323613 0.339047 0.333189 Mn\n0.671517 0.168589 0.669495 Mn\n0.328483 0.831411 0.330505 Mn\n0.445651 0.910504 0.653814 O\n0.757904 0.760165 0.981367 O\n0.113869 0.584980 0.334308 O\n0.767836 0.222202 0.983799 O\n0.070093 0.091952 0.317026 O\n0.410053 0.425245 0.653747 O\n0.232164 0.777798 0.016201 O\n0.589947 0.574755 0.346253 O\n0.886131 0.415020 0.665692 O\n0.554349 0.089496 0.346186 O\n0.929907 0.908048 0.682974 O\n0.242096 0.239835 0.018633 O\n",
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{
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"structure_string": "Li4 Mn8 O18\n1.0\n2.469507 -4.277311 0.000000\n2.469507 4.277311 0.000000\n0.000000 0.000000 13.586927\nLi Mn O\n4 8 18\ndirect\n0.000000 0.000000 0.648229 Li\n0.000000 0.000000 0.851771 Li\n0.000000 0.000000 0.148229 Li\n0.000000 0.000000 0.351771 Li\n0.333333 0.666667 0.514687 Mn\n0.333333 0.666667 0.815477 Mn\n0.333333 0.666667 0.315477 Mn\n0.333333 0.666667 0.014687 Mn\n0.666667 0.333333 0.684523 Mn\n0.666667 0.333333 0.184523 Mn\n0.666667 0.333333 0.985313 Mn\n0.666667 0.333333 0.485313 Mn\n0.000000 0.668845 0.250000 O\n0.031063 0.656584 0.920199 O\n0.343416 0.968937 0.420199 O\n0.031063 0.374479 0.420199 O\n0.000000 0.331155 0.750000 O\n0.331155 0.331155 0.250000 O\n0.343416 0.374479 0.920199 O\n0.625521 0.968937 0.920199 O\n0.374479 0.343416 0.579801 O\n0.331155 0.000000 0.750000 O\n0.625521 0.656584 0.420199 O\n0.374479 0.031063 0.079801 O\n0.656584 0.625521 0.079801 O\n0.668845 0.668845 0.750000 O\n0.968937 0.625521 0.579801 O\n0.656584 0.031063 0.579801 O\n0.668845 0.000000 0.250000 O\n0.968937 0.343416 0.079801 O\n",
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"formula_full": "Li4 Mn8 O18",
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{
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{
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"structure_string": "K4 La4 C4 O16\n1.0\n5.928423 0.000000 0.000000\n0.000000 5.958909 0.000000\n0.000000 0.000000 16.665133\nK La C O\n4 4 4 16\ndirect\n0.750000 0.500000 0.423605 K\n0.250000 0.500000 0.576395 K\n0.750000 0.000000 0.576395 K\n0.250000 0.000000 0.423605 K\n0.250000 0.500000 0.927753 La\n0.750000 0.500000 0.072247 La\n0.750000 0.000000 0.927753 La\n0.250000 0.000000 0.072247 La\n0.750000 0.500000 0.236855 C\n0.250000 0.500000 0.763145 C\n0.250000 0.000000 0.236855 C\n0.750000 0.000000 0.763145 C\n0.250000 0.000000 0.576908 O\n0.750000 0.000000 0.423092 O\n0.389650 0.875285 0.204540 O\n0.610350 0.375285 0.204540 O\n0.389650 0.624715 0.795460 O\n0.110350 0.124715 0.204540 O\n0.509724 0.750000 0.000000 O\n0.009724 0.750000 0.000000 O\n0.610350 0.124715 0.795460 O\n0.889650 0.875285 0.795460 O\n0.250000 0.500000 0.423092 O\n0.990276 0.250000 0.000000 O\n0.750000 0.500000 0.576908 O\n0.110350 0.375285 0.795460 O\n0.490276 0.250000 0.000000 O\n0.889650 0.624715 0.204540 O\n",
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{
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"structure_string": "Ta8 Ag2 S16\n1.0\n-5.807444 0.000000 0.000000\n-0.023457 -6.731105 0.000000\n0.977930 1.685077 13.491855\nTa Ag S\n8 2 16\ndirect\n0.209779 0.070452 0.774447 Ta\n0.210138 0.567082 0.774447 Ta\n0.713713 0.318242 0.773627 Ta\n0.789862 0.432918 0.225553 Ta\n0.715443 0.818687 0.774625 Ta\n0.790221 0.929548 0.225553 Ta\n0.286287 0.681758 0.226373 Ta\n0.284557 0.181313 0.225375 Ta\n0.669328 0.256706 0.524430 Ag\n0.330672 0.743294 0.475570 Ag\n0.138330 0.964971 0.342804 S\n0.102864 0.901761 0.111136 S\n0.138451 0.456397 0.342723 S\n0.102846 0.403963 0.111345 S\n0.897154 0.596037 0.888655 S\n0.861549 0.543603 0.657277 S\n0.639261 0.210326 0.341854 S\n0.602191 0.153334 0.113518 S\n0.897136 0.098239 0.888864 S\n0.861670 0.035029 0.657196 S\n0.646111 0.710742 0.342109 S\n0.599958 0.653156 0.111788 S\n0.397809 0.846666 0.886482 S\n0.360739 0.789674 0.658146 S\n0.400042 0.346844 0.888212 S\n0.353889 0.289258 0.657891 S\n",
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.462556 14.577014 0.000000\n-1.462556 14.577014 0.000000\n0.000000 0.812929 5.056120\nLi Mn Co O\n7 2 3 12\ndirect\n0.415533 0.415533 0.918360 Li\n0.245812 0.245812 0.741312 Li\n0.089341 0.089341 0.584386 Li\n0.916042 0.916042 0.413219 Li\n0.744543 0.744543 0.252800 Li\n0.588688 0.588688 0.086546 Li\n0.666749 0.666749 0.667132 Li\n0.000806 0.000806 0.001680 Mn\n0.832910 0.832910 0.830698 Mn\n0.500873 0.500873 0.502342 Co\n0.331925 0.331925 0.332176 Co\n0.166712 0.166712 0.167717 Co\n0.462487 0.462487 0.175284 O\n0.295843 0.295843 0.006416 O\n0.129876 0.129876 0.914525 O\n0.963492 0.963492 0.714397 O\n0.794357 0.794357 0.554517 O\n0.628821 0.628821 0.361358 O\n0.371066 0.371066 0.649392 O\n0.203934 0.203934 0.417869 O\n0.036646 0.036646 0.289432 O\n0.870858 0.870858 0.112397 O\n0.703813 0.703813 0.977643 O\n0.538871 0.538871 0.828403 O\n",
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"total_magnetization": 0.0011812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.387000Z",
"spacegroup": 225
},
{
"id": "mp-795621",
"created_at": "2022-09-04T14:46:19.892255Z",
"structure_string": "Ca2 Cr1 O8\n1.0\n3.826366 4.253361 0.000000\n-3.826366 4.253361 0.000000\n0.000000 0.953969 4.763896\nCa Cr O\n2 1 8\ndirect\n0.439106 0.945638 0.919049 Ca\n0.945638 0.439106 0.919049 Ca\n0.837589 0.837589 0.312362 Cr\n0.748295 0.107175 0.171476 O\n0.107175 0.748296 0.171476 O\n0.812476 0.812476 0.662844 O\n0.658345 0.658345 0.222932 O\n0.199146 0.199146 0.287452 O\n0.539459 0.364026 0.780290 O\n0.364026 0.539459 0.780290 O\n0.168145 0.168145 0.568278 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 2.785847886344808,
"density_atomic": 0.07093844496808566,
"volume": 155.06401366633798,
"volume_molar": 8.489248337356829,
"formula_full": "Ca2 Cr1 O8",
"formula_reduced": "Ca2CrO8",
"formula_anonymous": "AB2C8",
"energy": -71.00842311000001,
"energy_per_atom": -6.455311191818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.72142311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000057,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.175000Z",
"spacegroup": 8
}
]
}