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{
"id": "mp-1200593",
"created_at": "2022-09-04T14:47:39.203346Z",
"structure_string": "K4 H12 Se8 O32\n1.0\n12.162405 0.000000 0.000000\n0.000000 7.940580 0.000000\n0.000000 3.181396 8.426990\nK H Se O\n4 12 8 32\ndirect\n0.249083 0.132957 0.951456 K\n0.749083 0.867043 0.548544 K\n0.750917 0.867043 0.048544 K\n0.250917 0.132957 0.451456 K\n0.424632 0.767922 0.498158 H\n0.924632 0.232078 0.001842 H\n0.575368 0.232078 0.501842 H\n0.075368 0.767922 0.998158 H\n0.435240 0.654298 0.196422 H\n0.935240 0.345702 0.303578 H\n0.564760 0.345702 0.803578 H\n0.064760 0.654298 0.696422 H\n0.374839 0.725220 0.845385 H\n0.874839 0.274780 0.654615 H\n0.625161 0.274780 0.154615 H\n0.125161 0.725220 0.345385 H\n0.500727 0.939043 0.259054 Se\n0.000727 0.060957 0.240946 Se\n0.499273 0.060957 0.740946 Se\n0.999273 0.939043 0.759054 Se\n0.287020 0.564280 0.076260 Se\n0.787020 0.435720 0.423740 Se\n0.712980 0.435720 0.923740 Se\n0.212980 0.564280 0.576260 Se\n0.618137 0.051072 0.238607 O\n0.118137 0.948928 0.261393 O\n0.381863 0.948928 0.761393 O\n0.881863 0.051072 0.738607 O\n0.387384 0.058275 0.225715 O\n0.887384 0.941725 0.274285 O\n0.612616 0.941725 0.774285 O\n0.112616 0.058275 0.725715 O\n0.510488 0.800731 0.155141 O\n0.010488 0.199269 0.344859 O\n0.489512 0.199269 0.844859 O\n0.989512 0.800731 0.655141 O\n0.502990 0.801948 0.463001 O\n0.002990 0.198052 0.036999 O\n0.497010 0.198052 0.536999 O\n0.997010 0.801948 0.963001 O\n0.212091 0.746865 0.043893 O\n0.712091 0.253135 0.456107 O\n0.787909 0.253135 0.956107 O\n0.287909 0.746865 0.543893 O\n0.224520 0.371239 0.124979 O\n0.724520 0.628761 0.375021 O\n0.775480 0.628761 0.875021 O\n0.275480 0.371239 0.624979 O\n0.380464 0.540965 0.226217 O\n0.880464 0.459035 0.273783 O\n0.619536 0.459035 0.773783 O\n0.119536 0.540965 0.726217 O\n0.365280 0.590162 0.906084 O\n0.865280 0.409838 0.593916 O\n0.634720 0.409838 0.093916 O\n0.134720 0.590162 0.406084 O\n",
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{
"id": "mp-20678",
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"structure_string": "Na2 In2 W4 O16\n1.0\n5.929688 0.000000 0.000000\n0.000000 5.166265 0.000000\n0.000000 0.276095 10.242280\nNa In W O\n2 2 4 16\ndirect\n0.679922 0.750000 0.000000 Na\n0.320078 0.250000 0.000000 Na\n0.320592 0.250000 0.500000 In\n0.679408 0.750000 0.500000 In\n0.828757 0.249360 0.743160 W\n0.171243 0.749360 0.743160 W\n0.171243 0.750640 0.256840 W\n0.828757 0.250640 0.256840 W\n0.904826 0.559915 0.832770 O\n0.366814 0.622181 0.858498 O\n0.893684 0.555911 0.367096 O\n0.904826 0.940085 0.167230 O\n0.106316 0.055911 0.367096 O\n0.095174 0.059915 0.832770 O\n0.625957 0.104526 0.384211 O\n0.625957 0.395474 0.615789 O\n0.633186 0.377819 0.141502 O\n0.374043 0.895474 0.615789 O\n0.366814 0.877819 0.141502 O\n0.095174 0.440085 0.167230 O\n0.893684 0.944089 0.632904 O\n0.633186 0.122181 0.858498 O\n0.374043 0.604526 0.384211 O\n0.106316 0.444089 0.632904 O\n",
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{
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"structure_string": "Cd22 C4 N20\n1.0\n14.449961 0.000000 0.000000\n0.000000 14.449961 0.000000\n0.000000 0.000000 3.409934\nCd C N\n22 4 20\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.982092 0.792306 0.500000 Cd\n0.017908 0.207694 0.500000 Cd\n0.517908 0.292306 0.000000 Cd\n0.482092 0.707694 0.000000 Cd\n0.792306 0.982092 0.500000 Cd\n0.207694 0.017908 0.500000 Cd\n0.292306 0.517908 0.000000 Cd\n0.707694 0.482092 0.000000 Cd\n0.662404 0.662404 0.500000 Cd\n0.337596 0.337596 0.500000 Cd\n0.837596 0.162404 0.000000 Cd\n0.162404 0.837596 0.000000 Cd\n0.389348 0.904599 0.500000 Cd\n0.610652 0.095401 0.500000 Cd\n0.110652 0.404599 0.000000 Cd\n0.889348 0.595401 0.000000 Cd\n0.904599 0.389348 0.500000 Cd\n0.095401 0.610652 0.500000 Cd\n0.404599 0.110652 0.000000 Cd\n0.595401 0.889348 0.000000 Cd\n0.300606 0.699394 0.500000 C\n0.699394 0.300606 0.500000 C\n0.199394 0.199394 0.000000 C\n0.800606 0.800606 0.000000 C\n0.082096 0.917904 0.500000 N\n0.917904 0.082096 0.500000 N\n0.417904 0.417904 0.000000 N\n0.582096 0.582096 0.000000 N\n0.486037 0.183846 0.500000 N\n0.513963 0.816154 0.500000 N\n0.013963 0.683846 0.000000 N\n0.986037 0.316154 0.000000 N\n0.183846 0.486037 0.500000 N\n0.816154 0.513963 0.500000 N\n0.683846 0.013963 0.000000 N\n0.316154 0.986037 0.000000 N\n0.240238 0.759762 0.500000 N\n0.759762 0.240238 0.500000 N\n0.259762 0.259762 0.000000 N\n0.740238 0.740238 0.000000 N\n0.361529 0.638471 0.500000 N\n0.638471 0.361529 0.500000 N\n0.138471 0.138471 0.000000 N\n0.861529 0.861529 0.000000 N\n",
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"formula_full": "Cd22 C4 N20",
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{
"id": "mp-769539",
"created_at": "2022-09-04T14:47:56.339455Z",
"structure_string": "Li14 V2 Ge2 O16\n1.0\n5.372446 0.000000 0.000000\n-0.079362 6.383757 0.000000\n-0.027460 -0.065951 10.846825\nLi V Ge O\n14 2 2 16\ndirect\n0.678692 0.764172 0.083406 Li\n0.319182 0.515168 0.173503 Li\n0.317491 0.017117 0.173709 Li\n0.818177 0.017768 0.343502 Li\n0.818740 0.518430 0.343347 Li\n0.184531 0.270713 0.432033 Li\n0.834242 0.745074 0.583932 Li\n0.201329 0.509792 0.661979 Li\n0.116414 0.048847 0.652683 Li\n0.972718 0.381223 0.827396 Li\n0.831584 0.010600 0.846281 Li\n0.454774 0.908859 0.708999 Li\n0.625180 0.547659 0.842481 Li\n0.355915 0.238339 0.932894 Li\n0.831213 0.266171 0.093669 V\n0.332522 0.771860 0.423835 V\n0.674352 0.264451 0.591532 Ge\n0.167826 0.758271 0.927384 Ge\n0.307628 0.766998 0.073438 O\n0.158306 0.264926 0.095260 O\n0.716253 0.484397 0.168954 O\n0.715336 0.046618 0.167407 O\n0.219114 0.989683 0.348852 O\n0.213441 0.550751 0.350355 O\n0.658337 0.767187 0.420795 O\n0.810415 0.268777 0.444359 O\n0.229072 0.778367 0.579823 O\n0.344489 0.261058 0.594306 O\n0.803565 0.478625 0.680861 O\n0.767301 0.026627 0.669576 O\n0.229088 0.992623 0.837629 O\n0.275573 0.531335 0.843697 O\n0.837072 0.745124 0.925465 O\n0.728230 0.264692 0.937280 O\n",
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{
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"structure_string": "Zr6 Zn2 N2\n1.0\n1.680564 -5.779566 0.000000\n1.680564 5.779566 0.000000\n0.000000 0.000000 8.964026\nZr Zn N\n6 2 2\ndirect\n0.626082 0.373918 0.952388 Zr\n0.373918 0.626082 0.452388 Zr\n0.373918 0.626082 0.047612 Zr\n0.626082 0.373918 0.547612 Zr\n0.952951 0.047049 0.750000 Zr\n0.047049 0.952951 0.250000 Zr\n0.255723 0.744277 0.750000 Zn\n0.744277 0.255723 0.250000 Zn\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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{
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{
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{
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"structure_string": "Sn4 S8\n1.0\n0.000000 5.261468 5.261468\n5.261468 0.000000 5.261468\n5.261468 5.261468 0.000000\nSn S\n4 8\ndirect\n0.125000 0.625000 0.625000 Sn\n0.625000 0.125000 0.625000 Sn\n0.625000 0.625000 0.125000 Sn\n0.625000 0.625000 0.625000 Sn\n0.866217 0.377928 0.377928 S\n0.377928 0.866217 0.377928 S\n0.377928 0.377928 0.866217 S\n0.377928 0.377928 0.377928 S\n0.383783 0.872072 0.872072 S\n0.872072 0.383783 0.872072 S\n0.872072 0.872072 0.383783 S\n0.872072 0.872072 0.872072 S\n",
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{
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"created_at": "2022-09-04T14:47:40.646880Z",
"structure_string": "Rb4 Pt2 C8 N8 Cl4\n1.0\n7.108341 0.000000 0.000000\n-2.872135 -9.162025 0.000000\n-2.441393 0.595750 -9.658094\nRb Pt C N Cl\n4 2 8 8 4\ndirect\n0.126983 0.824170 0.431711 Rb\n0.873017 0.175830 0.568289 Rb\n0.288325 0.655941 0.951901 Rb\n0.711675 0.344059 0.048099 Rb\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.935686 0.073855 0.166585 C\n0.064314 0.926145 0.833415 C\n0.851315 0.795118 0.038502 C\n0.148685 0.204882 0.961498 C\n0.708442 0.498740 0.678202 C\n0.291558 0.501260 0.321798 C\n0.603383 0.719514 0.493664 C\n0.396617 0.280486 0.506336 C\n0.894740 0.115918 0.261810 N\n0.105260 0.884082 0.738190 N\n0.761614 0.677382 0.061453 N\n0.238386 0.322618 0.938547 N\n0.828239 0.490443 0.779393 N\n0.171761 0.509557 0.220607 N\n0.656091 0.846392 0.486258 N\n0.343909 0.153608 0.513742 N\n0.688742 0.021042 0.861107 Cl\n0.311258 0.978958 0.138893 Cl\n0.735719 0.471950 0.379474 Cl\n0.264281 0.528050 0.620526 Cl\n",
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{
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"created_at": "2022-09-04T14:47:40.735442Z",
"structure_string": "Th4 Ti8 H24\n1.0\n3.104333 -5.376863 0.000000\n3.104333 5.376863 0.000000\n0.000000 0.000000 10.019179\nTh Ti H\n4 8 24\ndirect\n0.333333 0.666667 0.439649 Th\n0.666667 0.333333 0.939649 Th\n0.666667 0.333333 0.560351 Th\n0.333333 0.666667 0.060351 Th\n0.166920 0.333840 0.750000 Ti\n0.833080 0.166920 0.250000 Ti\n0.333840 0.166920 0.250000 Ti\n0.666160 0.833080 0.750000 Ti\n0.166920 0.833080 0.750000 Ti\n0.833080 0.666160 0.250000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.154239 0.845761 0.567575 H\n0.154239 0.308479 0.567575 H\n0.691521 0.845761 0.567575 H\n0.308479 0.154239 0.067575 H\n0.845761 0.691521 0.432425 H\n0.845761 0.154239 0.067575 H\n0.845761 0.691521 0.067575 H\n0.154239 0.845761 0.932425 H\n0.691521 0.845761 0.932425 H\n0.308479 0.154239 0.432425 H\n0.845761 0.154239 0.432425 H\n0.154239 0.308479 0.932425 H\n0.541894 0.083789 0.352626 H\n0.458106 0.541894 0.852626 H\n0.083789 0.541894 0.852626 H\n0.916211 0.458106 0.352626 H\n0.541894 0.458106 0.352626 H\n0.458106 0.916211 0.647374 H\n0.458106 0.541894 0.647374 H\n0.458106 0.916211 0.852626 H\n0.083789 0.541894 0.647374 H\n0.916211 0.458106 0.147374 H\n0.541894 0.083789 0.147374 H\n0.541894 0.458106 0.147374 H\n",
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"nelements": 3,
"elements": [
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"Ti",
"H"
],
"chemical_system": "H-Th-Ti",
"density": 6.629208024283342,
"density_atomic": 0.10763241796999033,
"volume": 334.47172031420297,
"volume_molar": 5.595099388809671,
"formula_full": "Th4 Ti8 H24",
"formula_reduced": "Th(TiH3)2",
"formula_anonymous": "AB2C6",
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"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.34353363,
"band_gap": 0.0,
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"total_magnetization": 0.002278,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.800000Z",
"spacegroup": 194
},
{
"id": "mp-697181",
"created_at": "2022-09-04T14:47:56.385517Z",
"structure_string": "Cs2 Li4 H6 O6\n1.0\n5.421804 0.000000 0.000000\n0.000000 6.352033 0.000000\n0.000000 1.362212 6.259951\nCs Li H O\n2 4 6 6\ndirect\n0.750000 0.845106 0.272811 Cs\n0.250000 0.154894 0.727189 Cs\n0.497304 0.351828 0.181511 Li\n0.997304 0.648172 0.818489 Li\n0.502696 0.648172 0.818489 Li\n0.002696 0.351828 0.181511 Li\n0.750000 0.276233 0.871411 H\n0.250000 0.723767 0.128589 H\n0.750000 0.995715 0.668779 H\n0.250000 0.004285 0.331221 H\n0.750000 0.385158 0.527962 H\n0.250000 0.614842 0.472038 H\n0.750000 0.407247 0.927229 O\n0.250000 0.592753 0.072771 O\n0.750000 0.880910 0.796931 O\n0.250000 0.119090 0.203069 O\n0.750000 0.315981 0.406446 O\n0.250000 0.684019 0.593554 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Li",
"H",
"O"
],
"chemical_system": "Cs-H-Li-O",
"density": 3.047184029925694,
"density_atomic": 0.08349202837420008,
"volume": 215.58944429193184,
"volume_molar": 7.2128332216455115,
"formula_full": "Cs2 Li4 H6 O6",
"formula_reduced": "CsLi2(HO)3",
"formula_anonymous": "AB2C3D3",
"energy": -90.01732993,
"energy_per_atom": -5.000962773888889,
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"band_gap": 4.1415,
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"total_magnetization": 0.0009596,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.394000Z",
"spacegroup": 11
},
{
"id": "mp-2504",
"created_at": "2022-09-04T14:47:56.389504Z",
"structure_string": "Rb2 Zn26\n1.0\n0.000000 6.222326 6.222326\n6.222326 0.000000 6.222326\n6.222326 6.222326 0.000000\nRb Zn\n2 26\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.298724 0.939494 0.060506 Zn\n0.798724 0.201276 0.560506 Zn\n0.560506 0.439494 0.798724 Zn\n0.798724 0.439494 0.201276 Zn\n0.439494 0.798724 0.560506 Zn\n0.439494 0.201276 0.798724 Zn\n0.560506 0.798724 0.201276 Zn\n0.060506 0.939494 0.701276 Zn\n0.701276 0.939494 0.298724 Zn\n0.939494 0.701276 0.060506 Zn\n0.701276 0.298724 0.060506 Zn\n0.939494 0.060506 0.298724 Zn\n0.060506 0.298724 0.939494 Zn\n0.298724 0.701276 0.939494 Zn\n0.298724 0.060506 0.701276 Zn\n0.560506 0.201276 0.439494 Zn\n0.201276 0.798724 0.439494 Zn\n0.201276 0.439494 0.560506 Zn\n0.798724 0.560506 0.439494 Zn\n0.439494 0.560506 0.201276 Zn\n0.201276 0.560506 0.798724 Zn\n0.060506 0.701276 0.298724 Zn\n0.939494 0.298724 0.701276 Zn\n0.701276 0.060506 0.939494 Zn\n",
"nsites": 28,
"nelements": 2,
"elements": [
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],
"chemical_system": "Rb-Zn",
"density": 6.450105250537316,
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"volume": 481.8238332470689,
"volume_molar": 10.36289623334506,
"formula_full": "Rb2 Zn26",
"formula_reduced": "RbZn13",
"formula_anonymous": "AB13",
"energy": -36.06011278,
"energy_per_atom": -1.2878611707142855,
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"decomposes_to": null,
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"updated_at": "2021-11-28T01:38:17.335000Z",
"spacegroup": 226
}
]
}