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{
"id": "mp-752752",
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"structure_string": "Li1 Mn1 F6\n1.0\n4.759243 -2.529023 0.000000\n4.759243 2.529023 0.000000\n3.415341 0.000000 4.169149\nLi Mn F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.889671 0.232193 0.644927 F\n0.767807 0.355073 0.110329 F\n0.355073 0.110329 0.767807 F\n0.644927 0.889671 0.232193 F\n0.232193 0.644927 0.889671 F\n0.110329 0.767807 0.355073 F\n",
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{
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"formula_full": "Yb3 N21 O45",
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"energy": -432.53134096,
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{
"id": "mp-1219601",
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"structure_string": "Sb1 Pb3 S4\n1.0\n4.273389 0.000000 0.000000\n0.000000 4.211541 0.000000\n0.000000 1.088373 17.517364\nSb Pb S\n1 3 4\ndirect\n0.500000 0.648341 0.912572 Sb\n0.500000 0.839804 0.250708 Pb\n0.000000 0.156424 0.748273 Pb\n0.000000 0.375754 0.083431 Pb\n0.500000 0.904118 0.094872 S\n0.000000 0.073333 0.902299 S\n0.000000 0.355967 0.240120 S\n0.500000 0.646259 0.767724 S\n",
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"density_atomic": 0.02537510054856731,
"volume": 315.26968670284475,
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"formula_full": "Sb1 Pb3 S4",
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"formula_anonymous": "AB3C4",
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{
"id": "mp-669431",
"created_at": "2022-09-04T14:48:22.297820Z",
"structure_string": "Eu1 Bi2 Br1 O4\n1.0\n3.964632 0.000000 0.000000\n0.000000 3.964632 0.000000\n0.000000 0.000000 9.418923\nEu Bi Br O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.727728 Bi\n0.500000 0.500000 0.272272 Bi\n0.000000 0.000000 0.500000 Br\n0.500000 0.000000 0.155300 O\n0.000000 0.500000 0.844700 O\n0.000000 0.500000 0.155300 O\n0.500000 0.000000 0.844700 O\n",
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"volume": 148.0495223383677,
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"formula_full": "Eu1 Bi2 Br1 O4",
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"spacegroup": 123
},
{
"id": "mp-753378",
"created_at": "2022-09-04T14:48:22.311417Z",
"structure_string": "Ta2 Ga2 O8\n1.0\n4.670979 0.000000 0.000000\n0.000000 5.007901 0.000000\n0.000000 0.000000 5.650893\nTa Ga O\n2 2 8\ndirect\n0.000000 0.000000 0.820066 Ta\n0.500000 0.000000 0.320066 Ta\n0.000000 0.500000 0.169742 Ga\n0.500000 0.500000 0.669742 Ga\n0.773247 0.168436 0.115393 O\n0.772783 0.676948 0.889703 O\n0.727217 0.676948 0.389703 O\n0.726753 0.168436 0.615393 O\n0.272783 0.323052 0.389703 O\n0.273247 0.831564 0.615393 O\n0.226753 0.831564 0.115393 O\n0.227217 0.323052 0.889703 O\n",
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"density": 7.905905189784451,
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"formula_full": "Ta2 Ga2 O8",
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{
"id": "mp-567780",
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"structure_string": "Rb2 Sn4 Br10\n1.0\n-4.269520 4.269520 7.635319\n4.269520 -4.269520 7.635319\n4.269520 4.269520 -7.635319\nRb Sn Br\n2 4 10\ndirect\n0.250000 0.250000 0.000000 Rb\n0.750000 0.750000 0.000000 Rb\n0.179224 0.320776 0.500000 Sn\n0.320776 0.820776 0.141551 Sn\n0.820776 0.679224 0.500000 Sn\n0.679224 0.179224 0.858449 Sn\n0.470437 0.292150 0.500000 Br\n0.292150 0.792150 0.821714 Br\n0.529563 0.707850 0.500000 Br\n0.792150 0.970437 0.500000 Br\n0.970437 0.470437 0.178286 Br\n0.707850 0.207850 0.178286 Br\n0.207850 0.029563 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.029563 0.529563 0.821714 Br\n0.500000 0.500000 0.000000 Br\n",
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{
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{
"id": "mp-1216180",
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"structure_string": "Yb29 Se32\n1.0\n-5.900150 5.900150 11.813624\n5.900150 -5.900150 11.813624\n5.900150 5.900150 -11.813624\nYb Se\n29 32\ndirect\n0.126171 0.873658 0.747486 Yb\n0.374914 0.624496 0.249581 Yb\n0.625086 0.375504 0.750419 Yb\n0.873829 0.126342 0.252514 Yb\n0.747523 0.747523 0.495045 Yb\n0.000000 0.500000 0.000000 Yb\n0.252477 0.252477 0.504955 Yb\n0.500000 0.000000 0.000000 Yb\n0.873658 0.126171 0.747486 Yb\n0.126342 0.873829 0.252514 Yb\n0.375504 0.625086 0.750419 Yb\n0.624496 0.374914 0.249581 Yb\n0.625086 0.874667 0.249581 Yb\n0.873829 0.621315 0.747486 Yb\n0.126171 0.378685 0.252514 Yb\n0.374914 0.125333 0.750419 Yb\n0.000000 0.000000 0.500000 Yb\n0.252477 0.747523 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.747523 0.252477 0.000000 Yb\n0.125333 0.374914 0.750419 Yb\n0.378685 0.126171 0.252514 Yb\n0.621315 0.873829 0.747486 Yb\n0.874667 0.625086 0.249581 Yb\n0.500000 0.000000 0.500000 Yb\n0.750698 0.750698 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.249302 0.249302 0.000000 Yb\n0.000000 0.000000 0.000000 Yb\n0.875192 0.875192 0.500496 Se\n0.124808 0.625304 0.000000 Se\n0.374696 0.374696 0.499504 Se\n0.625304 0.124808 0.000000 Se\n0.124808 0.124808 0.499504 Se\n0.374696 0.875192 0.000000 Se\n0.625304 0.625304 0.500496 Se\n0.875192 0.374696 0.000000 Se\n0.751327 0.000000 0.751327 Se\n0.995520 0.749841 0.245679 Se\n0.245056 0.500000 0.745056 Se\n0.495838 0.250159 0.245679 Se\n0.377316 0.877316 0.500000 Se\n0.626938 0.626938 0.000000 Se\n0.877316 0.377316 0.500000 Se\n0.124249 0.124249 0.000000 Se\n0.500000 0.245056 0.745056 Se\n0.749841 0.995520 0.245679 Se\n0.000000 0.751327 0.751327 Se\n0.250159 0.495838 0.245679 Se\n0.248673 0.000000 0.248673 Se\n0.504162 0.749841 0.754321 Se\n0.754944 0.500000 0.254944 Se\n0.004480 0.250159 0.754321 Se\n0.622684 0.122684 0.500000 Se\n0.875751 0.875751 0.000000 Se\n0.122684 0.622684 0.500000 Se\n0.373062 0.373062 0.000000 Se\n0.500000 0.754944 0.254944 Se\n0.749841 0.504162 0.754321 Se\n0.000000 0.248673 0.248673 Se\n0.250159 0.004480 0.754321 Se\n",
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{
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"structure_string": "Li4 Fe4 P4 O16\n1.0\n5.128523 0.000000 0.000000\n0.000000 6.860979 0.000000\n0.000000 0.000000 10.330478\nLi Fe P O\n4 4 4 16\ndirect\n0.244403 0.001413 0.147522 Li\n0.744403 0.501413 0.352478 Li\n0.244403 0.498587 0.647522 Li\n0.744403 0.998587 0.852478 Li\n0.245914 0.501656 0.161861 Fe\n0.745914 0.001656 0.338139 Fe\n0.245914 0.998344 0.661861 Fe\n0.745914 0.498344 0.838139 Fe\n0.749632 0.255353 0.097000 P\n0.249632 0.755353 0.403000 P\n0.749632 0.244647 0.597000 P\n0.249632 0.744647 0.903000 P\n0.199622 0.743433 0.051186 O\n0.047687 0.250648 0.126801 O\n0.622268 0.069257 0.154417 O\n0.636531 0.441485 0.162670 O\n0.136531 0.941485 0.337330 O\n0.122268 0.569257 0.345583 O\n0.547687 0.750648 0.373199 O\n0.699622 0.243433 0.448814 O\n0.199622 0.756567 0.551186 O\n0.047687 0.249352 0.626801 O\n0.622268 0.430743 0.654417 O\n0.636531 0.058515 0.662670 O\n0.136531 0.558515 0.837330 O\n0.122268 0.930743 0.845583 O\n0.547687 0.749352 0.873199 O\n0.699622 0.256567 0.948814 O\n",
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{
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{
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{
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"structure_string": "Nd1 Sm1 Ni4 O12\n1.0\n5.328558 0.000000 0.000000\n0.000000 5.328558 0.000000\n0.000000 -0.000000 7.554048\nNd Sm Ni O\n1 1 4 12\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 -0.000000 Sm\n0.000000 0.500000 0.750088 Ni\n0.000000 0.500000 0.249912 Ni\n0.500000 0.000000 0.750088 Ni\n0.500000 0.000000 0.249912 Ni\n0.249492 0.249492 0.750445 O\n0.249492 0.249492 0.249555 O\n0.750508 0.750508 0.249555 O\n0.750508 0.750508 0.750445 O\n0.750508 0.249492 0.249555 O\n0.750508 0.249492 0.750445 O\n0.249492 0.750508 0.249555 O\n0.249492 0.750508 0.750445 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n",
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}