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{
"id": "mp-777960",
"created_at": "2022-09-04T14:40:18.998156Z",
"structure_string": "Li32 Mn11 Cr5 O48\n1.0\n5.002918 0.000000 0.000000\n-2.489587 4.349845 0.000000\n-0.656909 -1.252301 38.392478\nLi Mn Cr O\n32 11 5 48\ndirect\n0.906041 0.083357 0.249932 Li\n0.500759 0.000426 0.999968 Li\n0.563854 0.060772 0.187491 Li\n0.625599 0.124982 0.375030 Li\n0.691592 0.190085 0.562511 Li\n0.750386 0.252636 0.749953 Li\n0.812374 0.312538 0.937496 Li\n0.211736 0.036349 0.124791 Li\n0.875699 0.374918 0.124915 Li\n0.339300 0.166488 0.500030 Li\n0.461979 0.287768 0.874975 Li\n0.936667 0.438278 0.312523 Li\n0.998778 0.497561 0.499922 Li\n0.593795 0.417699 0.250139 Li\n0.712661 0.536626 0.624943 Li\n0.037569 0.216050 0.625255 Li\n0.162405 0.339254 0.999886 Li\n0.836134 0.660638 0.000041 Li\n0.959657 0.783697 0.374916 Li\n0.289915 0.465914 0.375197 Li\n0.410751 0.587352 0.749867 Li\n0.062306 0.562459 0.687505 Li\n0.536869 0.714606 0.125011 Li\n0.661258 0.835501 0.499815 Li\n0.126589 0.627576 0.875086 Li\n0.786975 0.960240 0.875204 Li\n0.188869 0.685132 0.062472 Li\n0.250338 0.749268 0.250045 Li\n0.312351 0.812609 0.437483 Li\n0.374553 0.871766 0.625066 Li\n0.434280 0.934156 0.812500 Li\n0.089003 0.910787 0.749992 Li\n0.979565 0.145193 0.437495 Mn\n0.395549 0.229390 0.687486 Mn\n0.520153 0.354728 0.062480 Mn\n0.645547 0.479516 0.437490 Mn\n0.770641 0.604101 0.812502 Mn\n0.895446 0.729480 0.187514 Mn\n0.354155 0.521130 0.562498 Mn\n0.479499 0.645169 0.937503 Mn\n0.604438 0.770566 0.312500 Mn\n0.729541 0.895310 0.687497 Mn\n0.145533 0.979527 0.937499 Mn\n0.856986 0.017088 0.062512 Cr\n0.267690 0.107655 0.312480 Cr\n0.099840 0.265443 0.812458 Cr\n0.232076 0.391526 0.187529 Cr\n0.025386 0.859805 0.562552 Cr\n0.946728 0.086805 0.340517 O\n0.906460 0.047766 0.159175 O\n0.570481 0.069379 0.283991 O\n0.695256 0.194729 0.658918 O\n0.554997 0.056163 0.090960 O\n0.678570 0.178912 0.465991 O\n0.809639 0.307537 0.840919 O\n0.819518 0.320398 0.033949 O\n0.946080 0.445437 0.409052 O\n0.211704 0.072640 0.215504 O\n0.930678 0.431183 0.215999 O\n0.336720 0.195452 0.590470 O\n0.463518 0.320757 0.965446 O\n0.177100 0.038524 0.034504 O\n0.304280 0.161459 0.409499 O\n0.428391 0.289421 0.784505 O\n0.070612 0.212397 0.715489 O\n0.037303 0.184440 0.534270 O\n0.161123 0.303724 0.909525 O\n0.593328 0.451517 0.340775 O\n0.712698 0.570938 0.715367 O\n0.552642 0.413727 0.159557 O\n0.676637 0.535085 0.534391 O\n0.804331 0.660866 0.909605 O\n0.201943 0.344067 0.090838 O\n0.320806 0.464017 0.465468 O\n0.448846 0.590704 0.840638 O\n0.288515 0.427821 0.284559 O\n0.411864 0.553647 0.659511 O\n0.836867 0.697615 0.090370 O\n0.963945 0.821046 0.465512 O\n0.924311 0.782094 0.284315 O\n0.576717 0.718900 0.215792 O\n0.696015 0.835758 0.590492 O\n0.820804 0.963583 0.965558 O\n0.530843 0.673005 0.034202 O\n0.661516 0.803935 0.409586 O\n0.069859 0.575361 0.783580 O\n0.787443 0.929270 0.784548 O\n0.054775 0.549354 0.591413 O\n0.178951 0.679397 0.966008 O\n0.194464 0.695333 0.158948 O\n0.315706 0.818171 0.534103 O\n0.446464 0.945887 0.909063 O\n0.305278 0.804867 0.341061 O\n0.430008 0.930293 0.715975 O\n0.087745 0.941432 0.840722 O\n0.054431 0.912072 0.659416 O\n",
"nsites": 96,
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"elements": [
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],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.685573152354406,
"density_atomic": 0.11490208845500849,
"volume": 835.4939522060135,
"volume_molar": 5.241106441993049,
"formula_full": "Li32 Mn11 Cr5 O48",
"formula_reduced": "Li32Mn11Cr5O48",
"formula_anonymous": "A5B11C32D48",
"energy": -659.27395455,
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"updated_at": "2021-11-28T01:34:54.416000Z",
"spacegroup": 1
},
{
"id": "mp-1077982",
"created_at": "2022-09-04T14:40:18.997167Z",
"structure_string": "Tb2 Fe2 Si2 C1\n1.0\n0.000000 -4.519826 0.000000\n2.969042 -2.259913 -4.034864\n2.999823 -2.259913 3.874775\nTb Fe Si C\n2 2 2 1\ndirect\n0.593291 0.095155 0.718264 Tb\n0.406709 0.904845 0.281736 Tb\n0.206096 0.721342 0.866468 Fe\n0.793904 0.278658 0.133532 Fe\n0.132552 0.487297 0.247598 Si\n0.867448 0.512703 0.752402 Si\n0.500000 0.500000 0.500000 C\n",
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"C"
],
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"density": 7.7455242446114925,
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"volume": 106.70517106661868,
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"formula_full": "Tb2 Fe2 Si2 C1",
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"updated_at": "2021-11-28T01:34:56.301000Z",
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{
"id": "mp-1028376",
"created_at": "2022-09-04T14:40:18.993797Z",
"structure_string": "Hf1 Mg14 Ni1\n1.0\n6.343989 0.122609 0.000000\n-3.065812 5.310141 0.000000\n0.000000 0.000000 10.060385\nHf Mg Ni\n1 14 1\ndirect\n0.140496 0.820247 0.125000 Hf\n0.164144 0.332072 0.625000 Mg\n0.168519 0.834259 0.625000 Mg\n0.639980 0.332013 0.125000 Mg\n0.664835 0.328925 0.625000 Mg\n0.639980 0.807966 0.125000 Mg\n0.664835 0.835909 0.625000 Mg\n0.333095 0.168508 0.365279 Mg\n0.333095 0.168508 0.884721 Mg\n0.333095 0.664588 0.365279 Mg\n0.333095 0.664588 0.884721 Mg\n0.861176 0.180588 0.349225 Mg\n0.861176 0.180588 0.900775 Mg\n0.838985 0.669493 0.379236 Mg\n0.838985 0.669493 0.870764 Mg\n0.184510 0.342254 0.125000 Ni\n",
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"density": 2.798103655184651,
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"volume": 342.6906390920382,
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"formula_full": "Hf1 Mg14 Ni1",
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"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:34:54.939000Z",
"spacegroup": 38
},
{
"id": "mp-19241",
"created_at": "2022-09-04T14:40:18.988325Z",
"structure_string": "Ba2 Ni2 O6\n1.0\n2.859453 -4.952718 0.000000\n2.859453 4.952718 0.000000\n0.000000 0.000000 4.826092\nBa Ni O\n2 2 6\ndirect\n0.666667 0.333333 0.749738 Ba\n0.333333 0.666667 0.249738 Ba\n0.000000 0.000000 0.488317 Ni\n0.000000 0.000000 0.988317 Ni\n0.853563 0.146437 0.238149 O\n0.707126 0.853563 0.738149 O\n0.146437 0.292874 0.738149 O\n0.853563 0.707126 0.238149 O\n0.146437 0.853563 0.738149 O\n0.292874 0.146437 0.238149 O\n",
"nsites": 10,
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],
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"density_atomic": 0.07315564512502372,
"volume": 136.69485086092675,
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"formula_full": "Ba2 Ni2 O6",
"formula_reduced": "BaNiO3",
"formula_anonymous": "ABC3",
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{
"id": "mp-1185324",
"created_at": "2022-09-04T14:40:18.988149Z",
"structure_string": "Li1 Dy2 In1\n1.0\n0.000000 3.728132 3.728132\n3.728132 0.000000 3.728132\n3.728132 3.728132 0.000000\nLi Dy In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.500000 0.500000 0.500000 In\n",
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{
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"structure_string": "Tm2 Al3 Si2\n1.0\n2.000485 5.044400 0.000000\n-2.000485 5.044400 0.000000\n0.000000 1.226666 6.463548\nTm Al Si\n2 3 2\ndirect\n0.619334 0.619334 0.677076 Tm\n0.380666 0.380666 0.322924 Tm\n0.305110 0.305110 0.866866 Al\n0.000000 0.000000 0.000000 Al\n0.694890 0.694890 0.133134 Al\n0.093894 0.093894 0.360771 Si\n0.906106 0.906106 0.639229 Si\n",
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"volume": 130.45051270468525,
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"formula_full": "Tm2 Al3 Si2",
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{
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"structure_string": "V1 Mo1\n1.0\n1.349392 -2.337216 0.000000\n1.349392 2.337216 0.000000\n0.000000 0.000000 4.800382\nV Mo\n1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.333333 0.666667 0.500000 Mo\n",
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{
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"structure_string": "Lu2 Ga2\n1.0\n2.116723 -5.303709 0.000000\n2.116723 5.303709 0.000000\n0.000000 0.000000 4.010717\nLu Ga\n2 2\ndirect\n0.861627 0.138373 0.250000 Lu\n0.138373 0.861627 0.750000 Lu\n0.578610 0.421390 0.250000 Ga\n0.421390 0.578610 0.750000 Ga\n",
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{
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"structure_string": "Ca1 Sn1 B2 O6\n1.0\n5.629585 -2.459861 0.000000\n5.629585 2.459861 0.000000\n4.554743 0.000000 4.122799\nCa Sn B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Sn\n0.760691 0.760691 0.760691 B\n0.239309 0.239309 0.239309 B\n0.491210 0.730121 0.052652 O\n0.730121 0.052652 0.491210 O\n0.947348 0.508790 0.269879 O\n0.508790 0.269879 0.947348 O\n0.269879 0.947348 0.508790 O\n0.052652 0.491210 0.730121 O\n",
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{
"id": "mp-13068",
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"structure_string": "Lu2 O3\n1.0\n1.783920 -3.089840 0.000000\n1.783920 3.089840 0.000000\n0.000000 0.000000 5.767486\nLu O\n2 3\ndirect\n0.666667 0.333333 0.749473 Lu\n0.333333 0.666667 0.250527 Lu\n0.666667 0.333333 0.353973 O\n0.333333 0.666667 0.646027 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-759889",
"created_at": "2022-09-04T14:40:18.965460Z",
"structure_string": "Li8 V4 C8 O24\n1.0\n5.291670 7.302384 0.000000\n-5.291670 7.302384 0.000000\n0.000000 6.666071 7.268116\nLi V C O\n8 4 8 24\ndirect\n0.625704 0.374296 0.000000 Li\n0.683477 0.316523 0.500000 Li\n0.288582 0.219198 0.001041 Li\n0.174902 0.178081 0.573914 Li\n0.780802 0.711418 0.998959 Li\n0.320584 0.679416 0.000000 Li\n0.821919 0.825098 0.426086 Li\n0.375305 0.624695 0.500000 Li\n0.465591 0.466653 0.284179 V\n0.533347 0.534409 0.715821 V\n0.973043 0.026957 0.500000 V\n0.029710 0.970290 0.000000 V\n0.264691 0.327794 0.190507 C\n0.835343 0.237718 0.732871 C\n0.762282 0.164657 0.267129 C\n0.331423 0.259964 0.719034 C\n0.239126 0.835083 0.693888 C\n0.672206 0.735309 0.809493 C\n0.740036 0.668577 0.280966 C\n0.164917 0.760874 0.306112 C\n0.364676 0.427875 0.013160 O\n0.166923 0.212493 0.237403 O\n0.436976 0.352347 0.698962 O\n0.270148 0.347688 0.307205 O\n0.666862 0.292598 0.197941 O\n0.847571 0.223910 0.602454 O\n0.707402 0.333138 0.802059 O\n0.341096 0.278175 0.575908 O\n0.950480 0.162948 0.791116 O\n0.162174 0.951367 0.597845 O\n0.776090 0.152429 0.397546 O\n0.787507 0.833077 0.762597 O\n0.223887 0.153005 0.885154 O\n0.226411 0.844626 0.826809 O\n0.837052 0.049520 0.208884 O\n0.846995 0.776113 0.114846 O\n0.652312 0.729852 0.692795 O\n0.155374 0.773589 0.173191 O\n0.647653 0.563024 0.301038 O\n0.334198 0.708721 0.654608 O\n0.572125 0.635324 0.986840 O\n0.721825 0.658904 0.424092 O\n0.048633 0.837826 0.402155 O\n0.291279 0.665802 0.345392 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.1857416988449647,
"density_atomic": 0.07833275679187593,
"volume": 561.7062618759173,
"volume_molar": 7.687895851795901,
"formula_full": "Li8 V4 C8 O24",
"formula_reduced": "Li2V(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -336.92445138,
"energy_per_atom": -7.657373895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.63645138,
"band_gap": 2.6134000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9967316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.517000Z",
"spacegroup": 5
},
{
"id": "mp-568146",
"created_at": "2022-09-04T14:40:18.963411Z",
"structure_string": "Pd1 Se6 Br2\n1.0\n4.845219 0.000000 0.000000\n1.448622 7.670588 0.000000\n0.645785 3.339310 7.461352\nPd Se Br\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Pd\n0.051279 0.517384 0.755315 Se\n0.948721 0.482616 0.244685 Se\n0.147498 0.729301 0.280654 Se\n0.163599 0.217722 0.492064 Se\n0.836401 0.782278 0.507936 Se\n0.852502 0.270699 0.719346 Se\n0.379633 0.840925 0.864158 Br\n0.620367 0.159075 0.135842 Br\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Pd",
"Se",
"Br"
],
"chemical_system": "Br-Pd-Se",
"density": 4.431126794174856,
"density_atomic": 0.03245509705594581,
"volume": 277.3062112396669,
"volume_molar": 18.55530041897298,
"formula_full": "Pd1 Se6 Br2",
"formula_reduced": "Pd(Se3Br)2",
"formula_anonymous": "AB2C6",
"energy": -34.58351826,
"energy_per_atom": -3.8426131399999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.68351826,
"band_gap": 0.9344,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010562,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.639000Z",
"spacegroup": 2
}
]
}