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{
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"structure_string": "Cs4 Ti4 P8 O28\n1.0\n10.402974 0.000000 0.000000\n0.000000 7.874920 0.000000\n0.000000 2.184279 8.162182\nCs Ti P O\n4 4 8 28\ndirect\n0.302119 0.199274 0.453629 Cs\n0.802119 0.800726 0.046371 Cs\n0.697881 0.800726 0.546371 Cs\n0.197881 0.199274 0.953629 Cs\n0.897683 0.240409 0.242206 Ti\n0.397683 0.759591 0.257794 Ti\n0.102317 0.759591 0.757794 Ti\n0.602317 0.240409 0.742206 Ti\n0.628216 0.424810 0.318334 P\n0.128216 0.575190 0.181666 P\n0.371784 0.575190 0.681666 P\n0.871784 0.424810 0.818334 P\n0.596590 0.130000 0.169348 P\n0.096590 0.870000 0.330652 P\n0.403410 0.870000 0.830652 P\n0.903410 0.130000 0.669348 P\n0.567944 0.607165 0.272988 O\n0.067944 0.392835 0.227012 O\n0.432056 0.392835 0.727012 O\n0.932056 0.607165 0.772988 O\n0.770719 0.434295 0.270697 O\n0.270719 0.565705 0.229303 O\n0.229281 0.565705 0.729303 O\n0.729281 0.434295 0.770697 O\n0.604345 0.322714 0.496952 O\n0.104345 0.677286 0.003048 O\n0.395655 0.677286 0.503048 O\n0.895655 0.322714 0.996952 O\n0.552172 0.313922 0.207656 O\n0.052172 0.686078 0.292344 O\n0.447828 0.686078 0.792344 O\n0.947828 0.313922 0.707656 O\n0.496030 0.010382 0.736963 O\n0.996030 0.989618 0.763037 O\n0.503970 0.989618 0.263037 O\n0.003970 0.010382 0.236963 O\n0.764955 0.090844 0.731128 O\n0.264955 0.909156 0.768872 O\n0.235045 0.909156 0.268872 O\n0.735045 0.090844 0.231127 O\n0.586366 0.160997 0.983836 O\n0.086366 0.839003 0.516164 O\n0.413634 0.839003 0.016164 O\n0.913634 0.160997 0.483836 O\n",
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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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{
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"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",
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{
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"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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{
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"structure_string": "Cr4 P12 O36\n1.0\n6.005032 0.000021 2.531728\n-0.641787 13.192346 1.522218\n-6.010844 0.028726 5.869255\nCr P O\n4 12 36\ndirect\n0.757685 0.750224 0.997876 Cr\n0.490319 0.500364 0.497697 Cr\n0.257497 0.250386 0.997798 Cr\n0.990163 0.000418 0.497825 Cr\n0.748027 0.274808 0.672921 P\n0.248060 0.774827 0.672937 P\n0.174891 0.024826 0.172917 P\n0.674866 0.524804 0.172897 P\n0.310616 0.475668 0.820344 P\n0.810607 0.975668 0.820378 P\n0.759755 0.225673 0.320378 P\n0.259769 0.725689 0.320403 P\n0.420041 0.124580 0.738887 P\n0.920043 0.624585 0.738867 P\n0.068847 0.374570 0.238878 P\n0.568846 0.874601 0.238848 P\n0.785694 0.112381 0.333714 O\n0.285755 0.612393 0.333760 O\n0.298009 0.362393 0.833742 O\n0.797993 0.862379 0.833748 O\n0.403626 0.155875 0.899437 O\n0.903605 0.655875 0.899401 O\n0.245813 0.405869 0.399420 O\n0.745780 0.905898 0.399418 O\n0.869462 0.025960 0.675536 O\n0.369494 0.525944 0.675548 O\n0.556044 0.275931 0.175510 O\n0.056041 0.775928 0.175530 O\n0.129948 0.354260 0.090842 O\n0.629973 0.854269 0.090831 O\n0.210870 0.104284 0.590845 O\n0.710876 0.604272 0.590874 O\n0.631864 0.479272 0.328438 O\n0.131880 0.979282 0.328472 O\n0.946566 0.229265 0.828454 O\n0.446571 0.729266 0.828436 O\n0.684122 0.384414 0.665184 O\n0.184126 0.884406 0.665180 O\n0.231066 0.134436 0.165201 O\n0.731049 0.634405 0.165174 O\n0.974017 0.273566 0.300759 O\n0.473979 0.773590 0.300768 O\n0.576759 0.023575 0.800776 O\n0.076769 0.523584 0.800769 O\n0.539178 0.206633 0.653335 O\n0.039200 0.706620 0.653374 O\n0.864147 0.456618 0.153357 O\n0.364195 0.956649 0.153349 O\n0.966106 0.011117 0.000542 O\n0.466142 0.511094 0.000555 O\n0.784422 0.261095 0.500537 O\n0.284431 0.761108 0.500534 O\n",
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"elements": [
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"chemical_system": "Cr-O-P",
"density": 2.8839146240304845,
"density_atomic": 0.07814678119742872,
"volume": 665.4144828899359,
"volume_molar": 7.7061916917419335,
"formula_full": "Cr4 P12 O36",
"formula_reduced": "Cr(PO3)3",
"formula_anonymous": "AB3C9",
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"energy_uncorrected": -384.09626294,
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"updated_at": "2021-11-28T01:38:18.553000Z",
"spacegroup": 9
},
{
"id": "mp-1224315",
"created_at": "2022-09-04T14:47:57.059630Z",
"structure_string": "In1 Ga1 Co1 S4\n1.0\n1.846584 -3.198378 0.000000\n1.846584 3.198378 0.000000\n0.000000 0.000000 12.311484\nIn Ga Co S\n1 1 1 4\ndirect\n0.000000 0.000000 0.779521 In\n0.666667 0.333333 0.221736 Ga\n0.333333 0.666667 0.490599 Co\n0.666667 0.333333 0.885019 S\n0.000000 0.000000 0.138702 S\n0.666667 0.333333 0.406167 S\n0.000000 0.000000 0.578256 S\n",
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"elements": [
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],
"chemical_system": "Co-Ga-In-S",
"density": 4.244654556702284,
"density_atomic": 0.04813475676836549,
"volume": 145.42506226188,
"volume_molar": 12.51100278532579,
"formula_full": "In1 Ga1 Co1 S4",
"formula_reduced": "InGaCoS4",
"formula_anonymous": "ABCD4",
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"energy_per_atom": -4.950991547142857,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -32.64494083,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:23.535000Z",
"spacegroup": 156
},
{
"id": "mp-5473",
"created_at": "2022-09-04T14:47:57.171427Z",
"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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"density": 2.2286991651481802,
"density_atomic": 0.043544147754711146,
"volume": 275.58238290934725,
"volume_molar": 13.829965840469228,
"formula_full": "Ca4 Mg4 Si4",
"formula_reduced": "CaMgSi",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:38:21.630000Z",
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}
]
}