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{
"id": "jvasp-59789",
"created_at": "2022-09-04T14:37:29.311256Z",
"updated_at": "2022-09-04T14:37:29.311276Z",
"structure_string": "Tb2 Cd2 F12\n1.0\n5.214284 0.000000 0.000000\n-0.000000 5.214284 0.000000\n0.000000 0.000000 7.861876\nTb Cd F\n2 2 12\ndirect\n0.500000 0.500000 0.750000 Tb\n0.500000 0.500000 0.250000 Tb\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.629717 0.282451 0.500000 F\n0.717548 0.629717 0.000000 F\n0.282451 0.370282 0.000000 F\n0.370282 0.717548 0.500000 F\n0.149618 0.281942 0.324937 F\n0.718057 0.149618 0.824937 F\n0.281942 0.850382 0.824937 F\n0.850382 0.718057 0.324937 F\n0.850382 0.718057 0.675064 F\n0.281942 0.850382 0.175064 F\n0.718057 0.149618 0.175064 F\n0.149618 0.281942 0.675064 F\n",
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{
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"structure_string": "K4 Sb4 F24\n1.0\n8.291301 0.000000 -2.931418\n-4.145651 7.180478 -2.931418\n-0.000000 -0.000000 8.794254\nK Sb F\n4 4 24\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.500000 -0.000000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.500000 0.500000 -0.000000 Sb\n0.166645 0.751816 0.702291 F\n0.464354 0.797709 0.549524 F\n0.333355 0.035647 0.585171 F\n0.751816 0.702291 0.166644 F\n0.950475 0.748184 0.914828 F\n0.035647 0.585172 0.333355 F\n0.748184 0.914829 0.950474 F\n0.914829 0.950475 0.748183 F\n0.702291 0.166645 0.751816 F\n0.549525 0.464354 0.797708 F\n0.414829 0.666645 0.964353 F\n0.251816 0.085171 0.049525 F\n0.297709 0.833356 0.248184 F\n0.049525 0.251816 0.085171 F\n0.797709 0.549525 0.464353 F\n0.964353 0.414829 0.666644 F\n0.450475 0.535647 0.202291 F\n0.248184 0.297709 0.833355 F\n0.666645 0.964354 0.414828 F\n0.535647 0.202291 0.450475 F\n0.833355 0.248184 0.297708 F\n0.085171 0.049525 0.251816 F\n0.202291 0.450475 0.535646 F\n0.585171 0.333355 0.035646 F\n",
"nsites": 32,
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{
"id": "jvasp-92847",
"created_at": "2022-09-04T14:36:15.823154Z",
"updated_at": "2022-09-04T14:36:15.823178Z",
"structure_string": "Ba1 Mg6 Cr1\n1.0\n7.648166 0.813731 0.000000\n-3.119370 5.402907 0.000000\n0.000000 0.000000 5.031491\nBa Mg Cr\n1 6 1\ndirect\n0.085588 0.292794 0.250000 Ba\n0.621783 0.322449 0.250000 Mg\n0.621783 0.799332 0.250000 Mg\n0.356354 0.174247 0.750000 Mg\n0.356354 0.682108 0.750000 Mg\n0.740576 0.120288 0.750000 Mg\n0.937765 0.718882 0.750000 Mg\n0.279801 0.889901 0.250000 Cr\n",
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"elements": [
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],
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"density": 2.521857242883576,
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"volume": 220.6845044114138,
"volume_molar": 16.612414363954684,
"formula_full": "Ba1 Mg6 Cr1",
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{
"id": "jvasp-91855",
"created_at": "2022-09-04T14:36:15.754796Z",
"updated_at": "2022-09-04T14:36:15.754815Z",
"structure_string": "Mn1 Pt1 F6\n1.0\n4.518380 0.011091 3.248451\n1.671405 4.197887 3.248456\n0.016306 0.011080 5.564883\nMn Pt F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Pt\n0.891726 0.601251 0.255088 F\n0.601252 0.255087 0.891725 F\n0.744913 0.108274 0.398749 F\n0.398748 0.744913 0.108275 F\n0.108274 0.398749 0.744912 F\n0.255087 0.891727 0.601252 F\n",
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{
"id": "jvasp-93173",
"created_at": "2022-09-04T14:36:12.315243Z",
"updated_at": "2022-09-04T14:36:12.315266Z",
"structure_string": "Rb1 Li1 Mg6\n1.0\n8.742649 -1.414950 0.000000\n-5.596707 6.863880 0.000000\n0.000000 0.000000 5.013435\nRb Li Mg\n1 1 6\ndirect\n0.286273 0.213727 0.749999 Rb\n0.109143 0.390857 0.250000 Li\n0.213573 0.800827 0.250000 Mg\n0.699172 0.286426 0.250000 Mg\n0.634368 0.865632 0.250000 Mg\n0.326669 0.682050 0.749999 Mg\n0.817950 0.173331 0.749999 Mg\n0.912851 0.587149 0.749999 Mg\n",
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{
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"created_at": "2022-09-04T14:36:20.795319Z",
"updated_at": "2022-09-04T14:36:20.795332Z",
"structure_string": "Na1 Mg6 Nb1\n1.0\n6.064886 -1.625038 0.000000\n-4.439766 7.689901 0.000000\n0.000000 0.000000 4.502834\nNa Mg Nb\n1 6 1\ndirect\n0.250047 0.375023 0.250000 Na\n0.749977 0.374963 0.250000 Mg\n0.749977 0.875013 0.250000 Mg\n0.249983 0.108054 0.749999 Mg\n0.249983 0.641930 0.749999 Mg\n0.715994 0.107998 0.749999 Mg\n0.784027 0.642014 0.749999 Mg\n0.250013 0.875006 0.250000 Nb\n",
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"formula_full": "Na1 Mg6 Nb1",
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"spacegroup": 123
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{
"id": "jvasp-99936",
"created_at": "2022-09-04T14:36:39.865066Z",
"updated_at": "2022-09-04T14:36:39.865076Z",
"structure_string": "Sc1 Tl1 F6\n1.0\n4.790488 0.119917 3.317838\n1.801383 4.440515 3.317838\n0.173334 0.119917 5.824669\nSc Tl F\n1 1 6\ndirect\n0.499999 0.500001 0.500000 Sc\n0.000000 0.000000 0.000000 Tl\n0.589623 0.888428 0.261454 F\n0.261452 0.589625 0.888427 F\n0.888426 0.261455 0.589624 F\n0.738546 0.410377 0.111573 F\n0.111572 0.738548 0.410377 F\n0.410376 0.111574 0.738547 F\n",
"nsites": 8,
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"formula_full": "Sc1 Tl1 F6",
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{
"id": "jvasp-94748",
"created_at": "2022-09-04T14:36:15.640159Z",
"updated_at": "2022-09-04T14:36:15.640179Z",
"structure_string": "Hf1 Mg6 Al1\n1.0\n6.359629 -0.016674 0.000000\n-3.194255 5.499261 0.000000\n0.000000 0.000000 4.910848\nHf Mg Al\n1 6 1\ndirect\n0.324062 0.175939 0.750000 Hf\n0.170449 0.835932 0.250000 Mg\n0.664068 0.329553 0.250000 Mg\n0.670077 0.829924 0.250000 Mg\n0.328120 0.668115 0.750000 Mg\n0.831885 0.171881 0.750000 Mg\n0.832842 0.667159 0.750000 Mg\n0.178502 0.321498 0.250000 Al\n",
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{
"id": "jvasp-17357",
"created_at": "2022-09-04T14:36:40.080925Z",
"updated_at": "2022-09-04T14:36:40.080947Z",
"structure_string": "Mg1 Sb1 F6\n1.0\n4.658707 0.088503 3.096004\n1.705474 4.336212 3.096004\n0.127297 0.088503 5.592190\nMg Sb F\n1 1 6\ndirect\n0.500001 0.499999 0.499999 Mg\n0.000000 0.000000 0.000000 Sb\n0.390117 0.117905 0.745292 F\n0.117906 0.745292 0.390116 F\n0.254708 0.609883 0.882094 F\n0.882095 0.254706 0.609883 F\n0.609884 0.882093 0.254707 F\n0.745293 0.390115 0.117905 F\n",
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{
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"created_at": "2022-09-04T14:36:34.589771Z",
"updated_at": "2022-09-04T14:36:34.589791Z",
"structure_string": "Zn1 Bi1 F6\n1.0\n4.779145 0.130607 3.243797\n1.786887 4.434446 3.243797\n0.187856 0.130607 5.772967\nZn Bi F\n1 1 6\ndirect\n0.500000 0.500001 0.500000 Zn\n0.000000 0.000000 0.000000 Bi\n0.411890 0.111405 0.736000 F\n0.111404 0.736001 0.411890 F\n0.264000 0.588111 0.888597 F\n0.888595 0.264001 0.588110 F\n0.588109 0.888598 0.264000 F\n0.735999 0.411891 0.111405 F\n",
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{
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"created_at": "2022-09-04T14:36:14.923391Z",
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"structure_string": "La1 Mg6 Si1\n1.0\n7.244700 -0.549989 0.000000\n-4.098654 5.999100 0.000000\n0.000000 0.000000 4.675152\nLa Mg Si\n1 6 1\ndirect\n0.206009 0.293991 0.250000 La\n0.168506 0.810904 0.250000 Mg\n0.689096 0.331494 0.250000 Mg\n0.643384 0.856617 0.250000 Mg\n0.307165 0.683410 0.750000 Mg\n0.816590 0.192835 0.750000 Mg\n0.795573 0.704427 0.750000 Mg\n0.373677 0.126323 0.750000 Si\n",
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{
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"created_at": "2022-09-04T14:36:12.014887Z",
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"structure_string": "Rb1 Y1 Mg6\n1.0\n7.019341 -0.000253 0.000000\n-3.509889 6.078801 0.000000\n0.000000 0.000000 5.339966\nRb Y Mg\n1 1 6\ndirect\n0.416651 0.083349 0.750001 Rb\n0.083334 0.416666 0.250000 Y\n0.049730 0.899867 0.250000 Mg\n0.600132 0.450270 0.250000 Mg\n0.600170 0.899830 0.250000 Mg\n0.414207 0.582159 0.750001 Mg\n0.917841 0.085793 0.750001 Mg\n0.917933 0.582068 0.750001 Mg\n",
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}