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{
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{
"id": "mp-868646",
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"structure_string": "Li4 V5 Sn3 O16\n1.0\n-6.114634 0.000000 0.000000\n3.046450 5.335822 0.000000\n-0.050543 -0.097098 -9.732864\nLi V Sn O\n4 5 3 16\ndirect\n0.327888 0.651905 0.890883 Li\n0.012300 0.025073 0.992410 Li\n0.005025 0.012142 0.499721 Li\n0.666618 0.331486 0.395787 Li\n0.328259 0.663461 0.490195 V\n0.169013 0.337780 0.214335 V\n0.665843 0.327130 0.985981 V\n0.338116 0.168830 0.711409 V\n0.825150 0.165655 0.713540 V\n0.660874 0.829958 0.213569 Sn\n0.168787 0.830436 0.213261 Sn\n0.829825 0.660087 0.714200 Sn\n0.669496 0.841876 0.599724 O\n0.480482 0.963905 0.346205 O\n0.333617 0.665533 0.097011 O\n0.999055 0.000638 0.316507 O\n0.993261 0.005112 0.809839 O\n0.169503 0.842559 0.599866 O\n0.474940 0.515682 0.342417 O\n0.040387 0.517159 0.342077 O\n0.838535 0.675802 0.091353 O\n0.148040 0.320688 0.609597 O\n0.959195 0.469361 0.840694 O\n0.511993 0.467274 0.841145 O\n0.677128 0.328886 0.601269 O\n0.841669 0.169968 0.101846 O\n0.537563 0.043706 0.832601 O\n0.327737 0.167904 0.100397 O\n",
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{
"id": "mp-1188558",
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"structure_string": "Fe2 Cu4 Si2 S8\n1.0\n6.130129 0.000000 0.000000\n0.000000 6.386790 0.000000\n0.000000 0.000000 7.392817\nFe Cu Si S\n2 4 2 8\ndirect\n0.002019 0.154934 0.500000 Fe\n0.502019 0.845066 0.000000 Fe\n0.491762 0.325827 0.747472 Cu\n0.491762 0.325827 0.252528 Cu\n0.991762 0.674173 0.752528 Cu\n0.991762 0.674173 0.247472 Cu\n0.500975 0.828165 0.500000 Si\n0.000975 0.171835 0.000000 Si\n0.146558 0.824713 0.500000 S\n0.646558 0.175287 0.000000 S\n0.622838 0.145719 0.500000 S\n0.122838 0.854281 0.000000 S\n0.117043 0.331943 0.759489 S\n0.117043 0.331943 0.240511 S\n0.617043 0.668057 0.740511 S\n0.617043 0.668057 0.259489 S\n",
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"density": 3.8929457028967898,
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"volume": 289.44243709563557,
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"formula_full": "Fe2 Cu4 Si2 S8",
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"formula_anonymous": "ABC2D4",
"energy": -87.92627389,
"energy_per_atom": -5.495392118125,
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"spacegroup": 31
},
{
"id": "mp-1197944",
"created_at": "2022-09-04T14:46:05.280298Z",
"structure_string": "K8 Ce4 S12 O52\n1.0\n3.636393 10.599664 0.000000\n-3.636393 10.599664 0.000000\n0.000000 9.910725 15.397029\nK Ce S O\n8 4 12 52\ndirect\n0.438226 0.841380 0.709089 K\n0.158620 0.561774 0.290911 K\n0.595472 0.969274 0.838084 K\n0.030726 0.404528 0.161916 K\n0.990745 0.009255 0.000000 K\n0.373611 0.626389 0.500000 K\n0.059167 0.488792 0.729234 K\n0.511208 0.940833 0.270766 K\n0.433854 0.401717 0.914623 Ce\n0.598283 0.566146 0.085377 Ce\n0.916105 0.326205 0.579615 Ce\n0.673795 0.083895 0.420385 Ce\n0.441323 0.470572 0.723742 S\n0.529428 0.558677 0.276258 S\n0.915030 0.224015 0.772894 S\n0.775985 0.084970 0.227106 S\n0.572397 0.632141 0.904263 S\n0.367859 0.427603 0.095737 S\n0.054175 0.425751 0.945013 S\n0.574249 0.945825 0.054987 S\n0.640741 0.038901 0.612688 S\n0.961099 0.359259 0.387312 S\n0.481094 0.868809 0.500565 S\n0.131191 0.518906 0.499435 S\n0.393184 0.598537 0.763307 O\n0.401463 0.606816 0.236693 O\n0.287625 0.580456 0.682069 O\n0.419544 0.712375 0.317931 O\n0.467220 0.313125 0.801060 O\n0.686875 0.532780 0.198940 O\n0.635798 0.376149 0.660455 O\n0.623851 0.364202 0.339545 O\n0.808525 0.424233 0.713090 O\n0.575767 0.191475 0.286910 O\n0.054824 0.159980 0.807305 O\n0.840020 0.945176 0.192695 O\n0.021140 0.088201 0.717144 O\n0.911799 0.978860 0.282856 O\n0.766763 0.226647 0.847218 O\n0.773353 0.233237 0.152782 O\n0.457564 0.619302 0.895492 O\n0.380698 0.542436 0.104508 O\n0.724296 0.443903 0.959318 O\n0.556097 0.275704 0.040682 O\n0.436374 0.790375 0.954472 O\n0.209625 0.563626 0.045528 O\n0.662039 0.679596 0.818161 O\n0.320404 0.337961 0.181839 O\n0.202668 0.235548 0.920759 O\n0.764452 0.797332 0.079241 O\n0.921715 0.429175 0.031553 O\n0.570825 0.078285 0.968447 O\n0.159963 0.445351 0.961117 O\n0.554649 0.840037 0.038883 O\n0.936700 0.596666 0.879392 O\n0.403334 0.063300 0.120608 O\n0.661004 0.928395 0.575484 O\n0.071605 0.338996 0.424516 O\n0.644269 0.179753 0.529438 O\n0.820247 0.355731 0.470562 O\n0.446557 0.157144 0.671237 O\n0.842856 0.553443 0.328763 O\n0.803923 0.907980 0.654045 O\n0.092020 0.196077 0.345955 O\n0.563837 0.954215 0.445870 O\n0.045785 0.436163 0.554130 O\n0.293747 0.003706 0.561392 O\n0.996294 0.706253 0.438608 O\n0.629610 0.674581 0.555061 O\n0.325419 0.370390 0.444939 O\n0.447054 0.841542 0.446446 O\n0.158458 0.552946 0.553554 O\n0.022664 0.049447 0.569583 O\n0.950553 0.977336 0.430417 O\n0.119125 0.716523 0.897435 O\n0.283477 0.880875 0.102565 O\n",
"nsites": 76,
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"elements": [
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],
"chemical_system": "Ce-K-O-S",
"density": 2.923919301020208,
"density_atomic": 0.06403003762804908,
"volume": 1186.9429226558402,
"volume_molar": 9.405180729367453,
"formula_full": "K8 Ce4 S12 O52",
"formula_reduced": "K2CeS3O13",
"formula_anonymous": "AB2C3D13",
"energy": -504.87422667,
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"updated_at": "2021-11-28T01:37:16.637000Z",
"spacegroup": 5
},
{
"id": "mp-989629",
"created_at": "2022-09-04T14:46:05.285024Z",
"structure_string": "Cs1 Rb2 Ga1 F6\n1.0\n0.000000 4.726243 4.726243\n4.726243 0.000000 4.726243\n4.726243 4.726243 0.000000\nCs Rb Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.795714 0.204286 0.204286 F\n0.204286 0.204286 0.795714 F\n0.204286 0.795714 0.795714 F\n0.204286 0.795714 0.204286 F\n0.795714 0.204286 0.795714 F\n0.795714 0.795714 0.204286 F\n",
"nsites": 10,
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"elements": [
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"Rb",
"Ga",
"F"
],
"chemical_system": "Cs-F-Ga-Rb",
"density": 3.834370757188573,
"density_atomic": 0.047361108968398846,
"volume": 211.14370456723015,
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"formula_full": "Cs1 Rb2 Ga1 F6",
"formula_reduced": "CsRb2GaF6",
"formula_anonymous": "ABC2D6",
"energy": -47.33582546,
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"updated_at": "2021-11-28T01:37:22.135000Z",
"spacegroup": 225
},
{
"id": "mp-780738",
"created_at": "2022-09-04T14:46:05.489745Z",
"structure_string": "H8 W2 N2 Cl12\n1.0\n3.122829 6.028336 0.000000\n-3.122829 6.028336 0.000000\n0.000000 2.322973 11.976118\nH W N Cl\n8 2 2 12\ndirect\n0.987176 0.995493 0.320353 H\n0.115561 0.742722 0.254454 H\n0.995493 0.987176 0.820353 H\n0.742722 0.115561 0.754454 H\n0.257278 0.884439 0.245546 H\n0.004507 0.012824 0.179647 H\n0.884439 0.257278 0.745546 H\n0.012824 0.004507 0.679647 H\n0.000000 0.500000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.091902 0.908098 0.250000 N\n0.908098 0.091902 0.750000 N\n0.522452 0.311914 0.396916 Cl\n0.311914 0.522452 0.896916 Cl\n0.791745 0.908330 0.034375 Cl\n0.196953 0.379033 0.163550 Cl\n0.620967 0.803047 0.336450 Cl\n0.908330 0.791745 0.534375 Cl\n0.091670 0.208255 0.465625 Cl\n0.379033 0.196953 0.663550 Cl\n0.803047 0.620967 0.836450 Cl\n0.208255 0.091670 0.965625 Cl\n0.688086 0.477548 0.103084 Cl\n0.477548 0.688086 0.603084 Cl\n",
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"elements": [
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],
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"formula_full": "H8 W2 N2 Cl12",
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"energy": -117.44117995,
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"spacegroup": 15
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{
"id": "mp-11631",
"created_at": "2022-09-04T14:46:05.208569Z",
"structure_string": "Dy2 Al6 Si4 Au1\n1.0\n16.825384 -2.104139 0.000000\n16.825384 2.104139 0.000000\n16.562246 0.000000 3.634964\nDy Al Si Au\n2 6 4 1\ndirect\n0.565466 0.565466 0.565466 Dy\n0.434534 0.434534 0.434534 Dy\n0.185480 0.185480 0.185480 Al\n0.814520 0.814520 0.814520 Al\n0.947721 0.947721 0.947721 Al\n0.683151 0.683151 0.683151 Al\n0.316849 0.316849 0.316849 Al\n0.052279 0.052279 0.052279 Al\n0.265671 0.265671 0.265671 Si\n0.135125 0.135125 0.135125 Si\n0.864875 0.864875 0.864875 Si\n0.734329 0.734329 0.734329 Si\n0.000000 0.000000 0.000000 Au\n",
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},
{
"id": "mp-831245",
"created_at": "2022-09-04T14:46:05.211594Z",
"structure_string": "Li8 Mn4 Si4 O16\n1.0\n6.379474 -0.000293 -0.010840\n-0.004941 5.512384 5.075502\n-0.005842 -5.511913 5.075049\nLi Mn Si O\n8 4 4 16\ndirect\n0.250749 0.407668 0.091581 Li\n0.250767 0.907623 0.591581 Li\n0.750709 0.841160 0.158083 Li\n0.750696 0.341173 0.658105 Li\n0.498360 0.575025 0.423776 Li\n0.498403 0.075024 0.923765 Li\n0.998338 0.673349 0.825446 Li\n0.998325 0.173371 0.325434 Li\n0.244285 0.331749 0.665366 Mn\n0.744370 0.914922 0.582239 Mn\n0.244472 0.832382 0.165410 Mn\n0.744233 0.415093 0.082497 Mn\n0.999021 0.087527 0.917146 Si\n0.999148 0.587515 0.417128 Si\n0.499023 0.666696 0.837911 Si\n0.499092 0.166761 0.337938 Si\n0.993130 0.891476 0.003633 O\n0.993123 0.391465 0.503622 O\n0.493150 0.253181 0.141889 O\n0.493184 0.753216 0.641875 O\n0.213710 0.599396 0.293628 O\n0.213708 0.099238 0.793695 O\n0.713677 0.543250 0.849740 O\n0.713661 0.043260 0.349682 O\n0.285257 0.544000 0.864821 O\n0.285266 0.044099 0.364914 O\n0.785244 0.614522 0.294501 O\n0.785260 0.114470 0.794440 O\n0.504646 0.828296 0.002185 O\n0.504601 0.328272 0.502195 O\n0.004632 0.251798 0.078729 O\n0.004654 0.751796 0.578718 O\n",
"nsites": 32,
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],
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"density": 2.9941875917043212,
"density_atomic": 0.08965104638729146,
"volume": 356.93950365911377,
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"formula_full": "Li8 Mn4 Si4 O16",
"formula_reduced": "Li2MnSiO4",
"formula_anonymous": "ABC2D4",
"energy": -238.69995595,
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"spacegroup": 7
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{
"id": "mp-1040007",
"created_at": "2022-09-04T14:46:05.218608Z",
"structure_string": "Li1 Mg30 C1 O32\n1.0\n8.482543 0.000000 0.000000\n0.000000 8.482543 0.000000\n0.000000 0.000000 8.489124\nLi Mg C O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247364 0.247364 0.000000 Mg\n0.247364 0.752636 0.000000 Mg\n0.752636 0.247364 0.000000 Mg\n0.752636 0.752636 0.000000 Mg\n0.248974 0.248974 0.500000 Mg\n0.248974 0.751026 0.500000 Mg\n0.751026 0.248974 0.500000 Mg\n0.751026 0.751026 0.500000 Mg\n0.000000 0.246538 0.247279 Mg\n0.000000 0.753462 0.247279 Mg\n0.500000 0.250568 0.248639 Mg\n0.500000 0.749432 0.248639 Mg\n0.000000 0.246538 0.752721 Mg\n0.000000 0.753462 0.752721 Mg\n0.500000 0.250568 0.751361 Mg\n0.500000 0.749432 0.751361 Mg\n0.246538 0.000000 0.247279 Mg\n0.250568 0.500000 0.248639 Mg\n0.753462 0.000000 0.247279 Mg\n0.749432 0.500000 0.248639 Mg\n0.246538 0.000000 0.752721 Mg\n0.250568 0.500000 0.751361 Mg\n0.753462 0.000000 0.752721 Mg\n0.749432 0.500000 0.751361 Mg\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.255587 O\n0.000000 0.500000 0.248478 O\n0.500000 0.000000 0.248478 O\n0.500000 0.500000 0.239590 O\n0.000000 0.000000 0.744413 O\n0.000000 0.500000 0.751522 O\n0.500000 0.000000 0.751522 O\n0.500000 0.500000 0.760410 O\n0.251045 0.251045 0.249305 O\n0.251045 0.748955 0.249305 O\n0.748955 0.251045 0.249305 O\n0.748955 0.748955 0.249305 O\n0.251045 0.251045 0.750695 O\n0.251045 0.748955 0.750695 O\n0.748955 0.251045 0.750695 O\n0.748955 0.748955 0.750695 O\n0.000000 0.259944 0.000000 O\n0.000000 0.740056 0.000000 O\n0.500000 0.265569 0.000000 O\n0.500000 0.734431 0.000000 O\n0.000000 0.252272 0.500000 O\n0.000000 0.747728 0.500000 O\n0.500000 0.253291 0.500000 O\n0.500000 0.746709 0.500000 O\n0.259944 0.000000 0.000000 O\n0.265569 0.500000 0.000000 O\n0.740056 0.000000 0.000000 O\n0.734431 0.500000 0.000000 O\n0.252272 0.000000 0.500000 O\n0.253291 0.500000 0.500000 O\n0.747728 0.000000 0.500000 O\n0.746709 0.500000 0.500000 O\n",
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"formula_full": "Li1 Mg30 C1 O32",
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}