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{
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{
"id": "mp-696762",
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{
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"structure_string": "Li1 Cu2 Rh4 O8\n1.0\n5.471385 -0.256515 -2.987560\n-3.479835 5.172518 -0.297993\n-0.167435 0.248834 6.273076\nLi Cu Rh O\n1 2 4 8\ndirect\n0.130059 0.565029 0.065029 Li\n0.960110 0.980070 0.980053 Cu\n0.665646 0.832817 0.332825 Cu\n0.698131 0.349027 0.100181 Rh\n0.698107 0.349112 0.597924 Rh\n0.211829 0.357546 0.606015 Rh\n0.211795 0.854242 0.605774 Rh\n0.175070 0.587403 0.374998 O\n0.737950 0.155948 0.369063 O\n0.685559 0.122107 0.842749 O\n0.737953 0.582006 0.368894 O\n0.175056 0.587673 0.800076 O\n0.228161 0.113925 0.836282 O\n0.228158 0.114211 0.391877 O\n0.685583 0.563465 0.842845 O\n",
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"formula_full": "Li1 Cu2 Rh4 O8",
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{
"id": "mp-1028226",
"created_at": "2022-09-04T14:47:57.019783Z",
"structure_string": "Mg14 Al1 W1\n1.0\n6.220397 0.047797 0.000000\n-3.068805 5.315326 0.000000\n0.000000 0.000000 10.139118\nMg Al W\n14 1 1\ndirect\n0.168395 0.334197 0.625000 Mg\n0.166652 0.833326 0.625000 Mg\n0.667527 0.333474 0.125000 Mg\n0.664156 0.333316 0.625000 Mg\n0.667527 0.834051 0.125000 Mg\n0.664156 0.830840 0.625000 Mg\n0.328365 0.159589 0.362309 Mg\n0.328365 0.159589 0.887691 Mg\n0.328365 0.668778 0.362309 Mg\n0.328365 0.668778 0.887691 Mg\n0.837029 0.168515 0.375050 Mg\n0.837029 0.168515 0.874950 Mg\n0.844680 0.672340 0.366622 Mg\n0.844680 0.672340 0.883378 Mg\n0.162209 0.331104 0.125000 Al\n0.162498 0.831248 0.125000 W\n",
"nsites": 16,
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{
"id": "mp-17539",
"created_at": "2022-09-04T14:47:57.034558Z",
"structure_string": "K4 As4 O4 F16\n1.0\n5.949459 0.000000 0.000000\n0.000000 5.402482 0.000000\n0.000000 4.832346 13.671174\nK As O F\n4 4 4 16\ndirect\n0.631158 0.642808 0.852391 K\n0.131158 0.357192 0.647609 K\n0.368842 0.357192 0.147609 K\n0.868842 0.642808 0.352391 K\n0.117848 0.027273 0.916948 As\n0.617848 0.972727 0.583052 As\n0.882152 0.972727 0.083052 As\n0.382152 0.027273 0.416948 As\n0.618762 0.832332 0.484512 O\n0.118762 0.167668 0.015488 O\n0.381238 0.167668 0.515488 O\n0.881238 0.832332 0.984512 O\n0.175342 0.778351 0.474215 F\n0.675342 0.221649 0.025785 F\n0.824658 0.221649 0.525785 F\n0.324658 0.778351 0.974215 F\n0.935573 0.280001 0.838577 F\n0.435573 0.719999 0.661423 F\n0.064427 0.719999 0.161423 F\n0.564427 0.280001 0.338577 F\n0.097623 0.877529 0.823573 F\n0.597623 0.122471 0.676427 F\n0.902377 0.122471 0.176427 F\n0.402377 0.877529 0.323573 F\n0.346312 0.227199 0.853228 F\n0.846312 0.772801 0.646772 F\n0.653688 0.772801 0.146772 F\n0.153688 0.227199 0.353228 F\n",
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{
"id": "mp-1205533",
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"structure_string": "Tl2 Sn2 I6\n1.0\n2.324221 -7.600337 0.000000\n2.324221 7.600337 0.000000\n0.000000 0.000000 11.920353\nTl Sn I\n2 2 6\ndirect\n0.245999 0.754001 0.250000 Tl\n0.754001 0.245999 0.750000 Tl\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.639584 0.360416 0.056029 I\n0.360416 0.639584 0.943971 I\n0.360416 0.639584 0.556029 I\n0.639584 0.360416 0.443971 I\n0.921083 0.078917 0.250000 I\n0.078917 0.921083 0.750000 I\n",
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{
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"structure_string": "Ca4 Mg4 Si4\n1.0\n4.428212 0.000000 0.000000\n0.000000 7.478383 0.000000\n0.000000 0.000000 8.321763\nCa Mg Si\n4 4 4\ndirect\n0.250000 0.019581 0.179984 Ca\n0.750000 0.980419 0.820016 Ca\n0.250000 0.519581 0.320016 Ca\n0.750000 0.480419 0.679984 Ca\n0.750000 0.856500 0.436910 Mg\n0.250000 0.643500 0.936910 Mg\n0.750000 0.356500 0.063090 Mg\n0.250000 0.143500 0.563090 Mg\n0.250000 0.269916 0.884149 Si\n0.750000 0.230084 0.384149 Si\n0.250000 0.769916 0.615851 Si\n0.750000 0.730084 0.115851 Si\n",
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{
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{
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"structure_string": "Mg1 Zn2 Pt1\n1.0\n-5.106305 5.276678 7.205836\n5.106305 -5.276678 7.205836\n5.106305 5.276678 -7.205836\nMg Zn Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.263447 0.263447 Zn\n0.000000 0.736553 0.736553 Zn\n0.000000 0.500000 0.500000 Pt\n",
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{
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"structure_string": "Li5 Co3 O8\n1.0\n2.879998 5.009410 0.000000\n-2.879998 5.009410 0.000000\n0.000000 1.672855 4.753299\nLi Co O\n5 3 8\ndirect\n0.244872 0.755128 0.500000 Li\n0.249269 0.249269 0.499509 Li\n0.750731 0.750731 0.500491 Li\n0.755128 0.244872 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.389755 0.852177 0.779151 O\n0.380172 0.380172 0.767929 O\n0.861647 0.861647 0.772270 O\n0.852177 0.389755 0.779151 O\n0.147823 0.610245 0.220849 O\n0.138353 0.138353 0.227730 O\n0.619828 0.619828 0.232071 O\n0.610245 0.147823 0.220849 O\n",
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"volume": 137.15255236618424,
"volume_molar": 5.162199849640203,
"formula_full": "Li5 Co3 O8",
"formula_reduced": "Li5Co3O8",
"formula_anonymous": "A3B5C8",
"energy": -97.47234801,
"energy_per_atom": -6.092021750625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.06234801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1061271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.619000Z",
"spacegroup": 12
},
{
"id": "mp-570321",
"created_at": "2022-09-04T14:47:57.070390Z",
"structure_string": "In2 Sb4 Se8 Br2\n1.0\n2.029608 10.660674 0.000000\n-2.029608 10.660674 0.000000\n0.000000 6.061048 10.859830\nIn Sb Se Br\n2 4 8 2\ndirect\n0.336702 0.336702 0.439918 In\n0.663298 0.663298 0.560082 In\n0.296138 0.296138 0.090338 Sb\n0.703862 0.703862 0.909662 Sb\n0.950980 0.950980 0.780733 Sb\n0.049020 0.049020 0.219267 Sb\n0.900701 0.900701 0.022510 Se\n0.320519 0.320519 0.860986 Se\n0.679481 0.679481 0.139014 Se\n0.537258 0.537258 0.782259 Se\n0.788744 0.788744 0.345819 Se\n0.462742 0.462742 0.217741 Se\n0.211256 0.211256 0.654181 Se\n0.099299 0.099299 0.977490 Se\n0.896728 0.896728 0.528214 Br\n0.103272 0.103272 0.471786 Br\n",
"nsites": 16,
"nelements": 4,
"elements": [
"In",
"Sb",
"Se",
"Br"
],
"chemical_system": "Br-In-Sb-Se",
"density": 5.329025714305604,
"density_atomic": 0.0340463164231988,
"volume": 469.94804962506214,
"volume_molar": 17.688083154559934,
"formula_full": "In2 Sb4 Se8 Br2",
"formula_reduced": "InSb2Se4Br",
"formula_anonymous": "ABC2D4",
"energy": -64.61537285,
"energy_per_atom": -4.038460803125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.77137285,
"band_gap": 1.1103000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013634,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.082000Z",
"spacegroup": 12
}
]
}