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{
"id": "mp-1111700",
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"structure_string": "Na3 Tl1 Br6\n1.0\n0.000000 5.625807 5.625807\n5.625807 0.000000 5.625807\n5.625807 5.625807 0.000000\nNa Tl Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.754686 0.245314 0.245314 Br\n0.245314 0.245314 0.754686 Br\n0.245314 0.754686 0.754686 Br\n0.245314 0.754686 0.245314 Br\n0.754686 0.245314 0.754686 Br\n0.754686 0.754686 0.245314 Br\n",
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{
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"structure_string": "Na3 Y1 Br6\n1.0\n0.000000 5.637489 5.637489\n5.637489 0.000000 5.637489\n5.637489 5.637489 0.000000\nNa Y Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.753572 0.246428 0.246428 Br\n0.246428 0.246428 0.753572 Br\n0.246428 0.753572 0.753572 Br\n0.246428 0.753572 0.246428 Br\n0.753572 0.246428 0.753572 Br\n0.753572 0.753572 0.246428 Br\n",
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{
"id": "mp-1111695",
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"structure_string": "K3 Cr1 F6\n1.0\n0.000000 4.453737 4.453737\n4.453737 0.000000 4.453737\n4.453737 4.453737 0.000000\nK Cr F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cr\n0.781588 0.218412 0.218412 F\n0.218412 0.781588 0.781588 F\n0.218412 0.781588 0.218412 F\n0.781588 0.218412 0.781588 F\n0.218412 0.218412 0.781588 F\n0.781588 0.781588 0.218412 F\n",
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"volume": 176.686634629388,
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"formula_full": "K3 Cr1 F6",
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"spacegroup": 225
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{
"id": "mp-1111694",
"created_at": "2022-09-04T14:45:41.295739Z",
"structure_string": "K3 Mn1 F6\n1.0\n6.304504 0.000000 0.000000\n3.152252 5.459861 0.000000\n3.152252 1.819953 5.147606\nK Mn F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Mn\n0.219133 0.780867 0.219133 F\n0.780867 0.780867 0.219133 F\n0.780867 0.219133 0.780867 F\n0.780867 0.219133 0.219133 F\n0.219133 0.780867 0.780867 F\n0.219133 0.219133 0.780867 F\n",
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"formula_full": "K3 Mn1 F6",
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{
"id": "mp-1111693",
"created_at": "2022-09-04T14:43:11.472757Z",
"structure_string": "K3 Sc1 I6\n1.0\n0.000000 6.229271 6.229271\n6.229271 0.000000 6.229271\n6.229271 6.229271 0.000000\nK Sc I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sc\n0.768401 0.231599 0.231599 I\n0.231599 0.231599 0.768401 I\n0.231599 0.768401 0.768401 I\n0.231599 0.768401 0.231599 I\n0.768401 0.231599 0.768401 I\n0.768401 0.768401 0.231599 I\n",
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"density": 3.172691563024837,
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"formula_full": "K3 Sc1 I6",
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"energy": -34.23002173,
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"spacegroup": 225
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{
"id": "mp-1111692",
"created_at": "2022-09-04T14:40:18.872880Z",
"structure_string": "K3 Ti1 F6\n1.0\n0.000000 4.501768 4.501768\n4.501768 0.000000 4.501768\n4.501768 4.501768 0.000000\nK Ti F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ti\n0.220746 0.220746 0.779254 F\n0.220746 0.779254 0.779254 F\n0.779254 0.779254 0.220746 F\n0.220746 0.779254 0.220746 F\n0.779254 0.220746 0.779254 F\n0.779254 0.220746 0.220746 F\n",
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{
"id": "mp-1111691",
"created_at": "2022-09-04T14:41:46.023833Z",
"structure_string": "K3 Tl1 F6\n1.0\n0.000000 4.701339 4.701339\n4.701339 0.000000 4.701339\n4.701339 4.701339 0.000000\nK Tl F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tl\n0.767279 0.232721 0.232721 F\n0.232721 0.232721 0.767279 F\n0.232721 0.767279 0.767279 F\n0.232721 0.767279 0.232721 F\n0.767279 0.232721 0.767279 F\n0.767279 0.767279 0.232721 F\n",
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"volume": 207.82352162517364,
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},
{
"id": "mp-1111688",
"created_at": "2022-09-04T14:43:21.497094Z",
"structure_string": "Li3 Cr1 F6\n1.0\n5.461668 0.000000 0.000000\n2.730834 4.729943 0.000000\n2.730834 1.576648 4.459433\nLi Cr F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Cr\n0.246850 0.753150 0.246850 F\n0.753150 0.753150 0.246850 F\n0.753150 0.246850 0.753150 F\n0.753150 0.246850 0.246850 F\n0.246850 0.753150 0.753150 F\n0.246850 0.246850 0.753150 F\n",
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{
"id": "mp-1111686",
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"structure_string": "Li3 Ni1 F6\n1.0\n5.396893 0.000000 0.000000\n2.698447 4.673846 0.000000\n2.698447 1.557949 4.406545\nLi Ni F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ni\n0.245040 0.754960 0.245040 F\n0.754960 0.754960 0.245040 F\n0.754960 0.245040 0.754960 F\n0.754960 0.245040 0.245040 F\n0.245040 0.754960 0.754960 F\n0.245040 0.245040 0.754960 F\n",
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{
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"structure_string": "Li3 Ru1 F6\n1.0\n0.000000 3.946324 3.946324\n3.946324 0.000000 3.946324\n3.946324 3.946324 0.000000\nLi Ru F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ru\n0.253126 0.253126 0.746874 F\n0.253126 0.746874 0.746874 F\n0.746874 0.746874 0.253126 F\n0.253126 0.746874 0.253126 F\n0.746874 0.253126 0.746874 F\n0.746874 0.253126 0.253126 F\n",
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{
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"structure_string": "Li2 Al1 Cu1 F6\n1.0\n0.000000 3.974458 3.974458\n3.974458 0.000000 3.974458\n3.974458 3.974458 0.000000\nLi Al Cu F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Cu\n0.771956 0.228044 0.228044 F\n0.228044 0.228044 0.771956 F\n0.228044 0.771956 0.771956 F\n0.228044 0.771956 0.228044 F\n0.771956 0.228044 0.771956 F\n0.771956 0.771956 0.228044 F\n",
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{
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"structure_string": "K2 Y1 In1 Cl6\n1.0\n0.000000 5.673103 5.673103\n5.673103 0.000000 5.673103\n5.673103 5.673103 0.000000\nK Y In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n0.767477 0.232523 0.232523 Cl\n0.232523 0.232523 0.767477 Cl\n0.232523 0.767477 0.767477 Cl\n0.232523 0.767477 0.232523 Cl\n0.767477 0.232523 0.767477 Cl\n0.767477 0.767477 0.232523 Cl\n",
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]
}