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"id": "jvasp-45916",
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"structure_string": "Ca1 Fe1 W1 O6\n1.0\n4.606404 0.000047 2.659588\n1.535511 4.342945 2.659590\n0.000067 0.000050 5.319060\nCa Fe W O\n1 1 1 6\ndirect\n0.750000 0.750003 0.750002 Ca\n0.499998 0.500001 0.500002 Fe\n0.999997 -0.000000 0.999998 W\n0.254635 0.745373 0.745369 O\n0.254629 0.745371 0.254626 O\n0.745372 0.254634 0.745370 O\n0.254630 0.254628 0.745368 O\n0.745369 0.254628 0.254628 O\n0.745371 0.745374 0.254633 O\n",
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"structure_string": "Tc4 S4 O24 F4\n1.0\n6.841974 0.000000 -0.925321\n0.000000 7.986451 0.000000\n-0.044181 0.000000 8.933835\nTc S O F\n4 4 24 4\ndirect\n0.736285 0.344509 0.158067 Tc\n0.736285 0.155491 0.658067 Tc\n0.263714 0.655491 0.841932 Tc\n0.263714 0.844509 0.341933 Tc\n0.903858 0.767120 0.563244 S\n0.096141 0.232879 0.436756 S\n0.903858 0.732879 0.063244 S\n0.096142 0.267121 0.936756 S\n0.752431 0.134572 0.172260 O\n0.162090 0.114130 0.331580 O\n0.563088 0.399472 0.264018 O\n0.036075 0.341003 0.071168 O\n0.964276 0.360039 0.364052 O\n0.035724 0.639961 0.635948 O\n0.436912 0.600528 0.735981 O\n0.247569 0.865427 0.827740 O\n0.837910 0.885870 0.668419 O\n0.162090 0.385870 0.831580 O\n0.837909 0.614130 0.168419 O\n0.752431 0.365427 0.672259 O\n0.637529 0.379963 0.977262 O\n0.963925 0.658997 0.928831 O\n0.362471 0.879963 0.522737 O\n0.362471 0.620037 0.022737 O\n0.436912 0.899472 0.235981 O\n0.963925 0.841003 0.428832 O\n0.964276 0.139961 0.864051 O\n0.036075 0.158997 0.571168 O\n0.637529 0.120037 0.477262 O\n0.035724 0.860039 0.135948 O\n0.563088 0.100528 0.764018 O\n0.247569 0.634572 0.327740 O\n0.283763 0.334273 0.500115 F\n0.283763 0.165727 1.000115 F\n0.716237 0.665727 0.499884 F\n0.716237 0.834273 -0.000116 F\n",
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{
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"updated_at": "2022-09-04T14:38:46.321008Z",
"structure_string": "Cd2 Te2 Mo2 O12\n1.0\n5.314162 -0.000000 0.000000\n0.000000 5.314162 0.000000\n-0.000000 -0.000000 9.079614\nCd Te Mo O\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.000000 0.763764 Te\n-0.000000 0.500000 0.236235 Te\n0.500000 0.000000 0.182863 Mo\n-0.000000 0.500000 0.817136 Mo\n0.818459 0.681540 0.933472 O\n0.305396 0.194604 0.626721 O\n0.283322 0.216677 0.284282 O\n0.694604 0.805396 0.626721 O\n0.216677 0.716677 0.715717 O\n0.194604 0.694604 0.373278 O\n0.805396 0.305396 0.373278 O\n0.181540 0.318460 0.933472 O\n0.318460 0.818459 0.066528 O\n0.681540 0.181540 0.066528 O\n0.783322 0.283322 0.715717 O\n0.716677 0.783322 0.284282 O\n",
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{
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"created_at": "2022-09-04T14:38:40.364423Z",
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"structure_string": "Ta2 Ti2 Ga2 O12\n1.0\n4.663913 -0.000000 0.000000\n-0.000000 4.663913 0.000000\n0.000000 0.000000 9.073186\nTa Ti Ga O\n2 2 2 12\ndirect\n0.500000 0.500000 0.833402 Ta\n0.000000 0.000000 0.333401 Ta\n0.500000 0.500000 0.499440 Ti\n0.000000 0.000000 0.999440 Ti\n0.500000 0.500000 0.167467 Ga\n0.000000 0.000000 0.667467 Ga\n0.699589 0.699589 0.998863 O\n0.304614 0.304614 0.665629 O\n0.304436 0.304436 0.335355 O\n0.300410 0.300410 0.998863 O\n0.804435 0.195564 0.835355 O\n0.195564 0.804435 0.835355 O\n0.804613 0.195386 0.165629 O\n0.695564 0.695564 0.335355 O\n0.199589 0.800410 0.498863 O\n0.195386 0.804613 0.165629 O\n0.800410 0.199589 0.498863 O\n0.695386 0.695386 0.665629 O\n",
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{
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"created_at": "2022-09-04T14:38:45.805256Z",
"updated_at": "2022-09-04T14:38:45.805275Z",
"structure_string": "Na2 Ta2 W2 O12\n1.0\n6.390569 -0.010169 -3.667947\n-2.120499 6.008620 -3.700443\n-0.005119 0.010169 7.368390\nNa Ta W O\n2 2 2 12\ndirect\n-0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n-0.000000 0.500000 0.000000 Ta\n-0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.060389 0.307672 0.124538 O\n0.694557 0.944557 0.750000 O\n0.683134 0.307672 0.747283 O\n0.683134 0.935851 0.375462 O\n0.927999 0.677999 0.250000 O\n0.305443 0.055443 0.250000 O\n0.939611 0.692328 0.875462 O\n0.060389 0.935851 0.752717 O\n0.316866 0.692328 0.252717 O\n0.316866 0.064149 0.624538 O\n0.939611 0.064149 0.247283 O\n0.072001 0.322001 0.750000 O\n",
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{
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"updated_at": "2022-09-04T14:38:46.428759Z",
"structure_string": "Rb2 Co2 Ni2 F12\n1.0\n6.132339 0.022148 -3.502013\n-2.014935 5.782891 -3.516871\n-0.064440 -0.022148 7.061552\nRb Co Ni F\n2 2 2 12\ndirect\n0.377615 0.627614 0.750000 Rb\n0.622386 0.372386 0.250000 Rb\n0.000000 0.000000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n-0.000000 -0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.085180 0.934438 0.769303 F\n0.665136 0.315876 0.730697 F\n0.085707 0.335706 0.750000 F\n0.685393 0.935392 0.750000 F\n0.914821 0.684123 0.849259 F\n0.334865 0.684123 0.269303 F\n0.914821 0.065562 0.230698 F\n0.665136 0.934438 0.349259 F\n0.914294 0.664294 0.250001 F\n0.314608 0.064608 0.250000 F\n0.334865 0.065562 0.650741 F\n0.085179 0.315876 0.150741 F\n",
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"structure_string": "Li3 Ti3 Mn3 F18\n1.0\n8.762014 0.000000 -0.000000\n-4.381007 7.588127 0.000000\n-0.000000 0.000000 4.713686\nLi Ti Mn F\n3 3 3 18\ndirect\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.497135 Li\n0.666667 0.333333 0.502866 Li\n-0.000000 0.311440 0.500000 Ti\n0.688560 0.688560 0.500000 Ti\n0.311440 -0.000000 0.500000 Ti\n0.642926 -0.000000 0.000000 Mn\n0.357074 0.357074 0.000000 Mn\n-0.000000 0.642926 0.000000 Mn\n0.890124 0.779711 0.237556 F\n0.220290 0.110414 0.237556 F\n0.777614 0.218362 0.727276 F\n0.781638 0.559252 0.727276 F\n0.440748 0.222386 0.727276 F\n0.218361 0.777615 0.272724 F\n0.533209 0.111206 0.269924 F\n0.888794 0.422003 0.269924 F\n0.111206 0.533210 0.730076 F\n0.422003 0.888795 0.730076 F\n0.577997 0.466791 0.269924 F\n0.779710 0.890125 0.762445 F\n0.559252 0.781639 0.272724 F\n0.110414 0.220290 0.762445 F\n0.889586 0.109876 0.237556 F\n0.109876 0.889586 0.762445 F\n0.222385 0.440748 0.272724 F\n0.466790 0.577997 0.730076 F\n",
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"structure_string": "Sr4 Li4 Fe4 F24\n1.0\n5.227057 0.000000 -0.194495\n0.000000 8.676328 0.000000\n0.020553 0.000000 10.260154\nSr Li Fe F\n4 4 4 24\ndirect\n0.251928 0.285767 0.499857 Sr\n0.748073 0.785767 0.000143 Sr\n0.251927 0.214234 0.999856 Sr\n0.748072 0.714234 0.500143 Sr\n0.285684 0.919385 0.740075 Li\n0.714316 0.419385 0.759924 Li\n0.714316 0.080615 0.259924 Li\n0.285684 0.580615 0.240075 Li\n0.784466 0.417601 0.250304 Fe\n0.215534 0.917601 0.249695 Fe\n0.784466 0.082399 0.750304 Fe\n0.215534 0.582399 0.749695 Fe\n0.074485 0.092921 0.648381 F\n0.490023 0.547074 0.638313 F\n0.391997 0.773812 0.353078 F\n0.509977 0.452927 0.361686 F\n0.006426 0.457516 0.638880 F\n0.074486 0.407079 0.148382 F\n0.608003 0.226188 0.646922 F\n0.006426 0.042485 0.138880 F\n0.364382 0.420485 0.847813 F\n0.993574 0.542485 0.361119 F\n0.880103 0.247889 0.354216 F\n0.635617 0.579516 0.152186 F\n0.993574 0.957516 0.861119 F\n0.490023 0.952927 0.138313 F\n0.635617 0.920485 0.652186 F\n0.364383 0.079516 0.347813 F\n0.119897 0.752112 0.645784 F\n0.509976 0.047074 0.861686 F\n0.880103 0.252111 0.854215 F\n0.925515 0.907079 0.351618 F\n0.119897 0.747889 0.145784 F\n0.391996 0.726188 0.853077 F\n0.925514 0.592921 0.851618 F\n0.608004 0.273812 0.146922 F\n",
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"created_at": "2022-09-04T14:35:46.764925Z",
"updated_at": "2022-09-04T14:35:46.764947Z",
"structure_string": "K1 Rb1 Mn1 F6\n1.0\n5.064518 -0.000000 2.924001\n1.688173 4.774874 2.924001\n-0.000000 -0.000000 5.848002\nK Rb Mn F\n1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.749999 0.750000 Rb\n0.000000 0.000000 0.000000 Mn\n0.778558 0.778558 0.221442 F\n0.221442 0.778558 0.221442 F\n0.778558 0.221442 0.221442 F\n0.221442 0.221442 0.778558 F\n0.778558 0.221442 0.778558 F\n0.221442 0.778558 0.778558 F\n",
"nsites": 9,
"nelements": 4,
"elements": [
"K",
"Rb",
"Mn",
"F"
],
"chemical_system": "F-K-Mn-Rb",
"density": 3.446208999555678,
"density_atomic": 0.06364070207807804,
"volume": 141.41893012051136,
"volume_molar": 9.462718925714702,
"formula_full": "K1 Rb1 Mn1 F6",
"formula_reduced": "KRbMnF6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 0.0,
"spacegroup": 216
}
]
}