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"results": [
{
"id": "mp-24555",
"created_at": "2022-09-04T14:39:37.486421Z",
"structure_string": "Mn4 Tl8 H8 O4 F20\n1.0\n6.400129 -0.130537 0.000009\n-2.673783 12.570702 0.000070\n0.000012 0.000050 8.506299\nMn Tl H O F\n4 8 8 4 20\ndirect\n0.000058 0.499932 0.500200 Mn\n0.999839 0.999934 0.999795 Mn\n0.000397 0.000056 0.499905 Mn\n0.000063 0.500066 0.000258 Mn\n0.889299 0.246136 0.750033 Tl\n0.889206 0.746020 0.749926 Tl\n0.110524 0.253831 0.249938 Tl\n0.110602 0.753947 0.250023 Tl\n0.492671 0.445296 0.750044 Tl\n0.492586 0.945263 0.749902 Tl\n0.507263 0.054689 0.249900 Tl\n0.507342 0.554726 0.250060 Tl\n0.368837 0.184916 0.843268 H\n0.368914 0.685000 0.843267 H\n0.630913 0.314983 0.343237 H\n0.631022 0.815107 0.343214 H\n0.369021 0.185059 0.656666 H\n0.368914 0.684944 0.656658 H\n0.630904 0.315047 0.156706 H\n0.630824 0.814952 0.156675 H\n0.443127 0.222840 0.750009 O\n0.443070 0.722818 0.749957 O\n0.556692 0.277169 0.249959 O\n0.556740 0.777194 0.250006 O\n0.003246 0.002251 0.249833 F\n0.003371 0.502250 0.250467 F\n0.996653 0.497727 0.750453 F\n0.996647 0.997752 0.749847 F\n0.188428 0.405880 0.000575 F\n0.188082 0.905673 0.000232 F\n0.812041 0.094196 0.500404 F\n0.811758 0.594132 0.500519 F\n0.811287 0.094001 0.999333 F\n0.811652 0.594233 0.999685 F\n0.188514 0.405777 0.499618 F\n0.188893 0.905852 0.499521 F\n0.241343 0.120212 0.002457 F\n0.241528 0.620271 0.002855 F\n0.758600 0.379747 0.502769 F\n0.758861 0.879956 0.502648 F\n0.241654 0.120360 0.497244 F\n0.241431 0.620160 0.497396 F\n0.758656 0.379869 0.997483 F\n0.758527 0.879774 0.997054 F\n",
"nsites": 44,
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"elements": [
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"O",
"F"
],
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"density_atomic": 0.06457314467678137,
"volume": 681.397819793979,
"volume_molar": 9.326076328082856,
"formula_full": "Mn4 Tl8 H8 O4 F20",
"formula_reduced": "MnTl2H2OF5",
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"energy": -234.72128569,
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"updated_at": "2021-11-28T01:34:32.323000Z",
"spacegroup": 63
},
{
"id": "mp-1197777",
"created_at": "2022-09-04T14:43:16.501453Z",
"structure_string": "Mn2 Tl4 H24 S4 O28\n1.0\n0.050333 0.000000 6.339344\n9.048295 0.000000 -2.587660\n0.000000 12.843190 0.000000\nMn Tl H S O\n2 4 24 4 28\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.344147 0.618726 0.136628 Tl\n0.655853 0.881274 0.636628 Tl\n0.655853 0.381274 0.863372 Tl\n0.344147 0.118726 0.363372 Tl\n0.327274 0.721704 0.400864 H\n0.672726 0.778296 0.900864 H\n0.672726 0.278296 0.599136 H\n0.327274 0.221704 0.099136 H\n0.095026 0.748563 0.368713 H\n0.904974 0.751437 0.868713 H\n0.904974 0.251437 0.631287 H\n0.095026 0.248563 0.131287 H\n0.927648 0.224064 0.395674 H\n0.072352 0.275936 0.895674 H\n0.072352 0.775936 0.604326 H\n0.927648 0.724064 0.104326 H\n0.991242 0.348714 0.309161 H\n0.008758 0.151286 0.809161 H\n0.008758 0.651286 0.690839 H\n0.991242 0.848714 0.190839 H\n0.349281 0.400940 0.565939 H\n0.650719 0.099060 0.065939 H\n0.650719 0.599060 0.434061 H\n0.349281 0.900940 0.934061 H\n0.334160 0.524476 0.646622 H\n0.665840 0.975524 0.146622 H\n0.665840 0.475524 0.353378 H\n0.334160 0.024476 0.853378 H\n0.734871 0.905033 0.359967 S\n0.265129 0.594967 0.859967 S\n0.265129 0.094967 0.640033 S\n0.734871 0.405033 0.140033 S\n0.594177 0.916007 0.268817 O\n0.405823 0.583993 0.768817 O\n0.405823 0.083993 0.731183 O\n0.594177 0.416007 0.231183 O\n0.781492 0.042798 0.423483 O\n0.218508 0.457202 0.923483 O\n0.218508 0.957202 0.576517 O\n0.781492 0.542798 0.076517 O\n0.612324 0.779403 0.427440 O\n0.387676 0.720597 0.927440 O\n0.387676 0.220597 0.572560 O\n0.612324 0.279403 0.072560 O\n0.945783 0.877825 0.323161 O\n0.054217 0.622175 0.823161 O\n0.054217 0.122175 0.676839 O\n0.945783 0.377825 0.176839 O\n0.170444 0.672460 0.386965 O\n0.829556 0.827540 0.886965 O\n0.829556 0.327540 0.613035 O\n0.170444 0.172460 0.113035 O\n0.019558 0.326113 0.382633 O\n0.980442 0.173887 0.882633 O\n0.980442 0.673887 0.617367 O\n0.019558 0.826113 0.117367 O\n0.307034 0.494509 0.572386 O\n0.692966 0.005491 0.072386 O\n0.692966 0.505491 0.427614 O\n0.307034 0.994509 0.927614 O\n",
"nsites": 62,
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"elements": [
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],
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"density": 3.436045075145882,
"density_atomic": 0.08396971931493978,
"volume": 738.3614058236949,
"volume_molar": 7.171800512293184,
"formula_full": "Mn2 Tl4 H24 S4 O28",
"formula_reduced": "MnTl2H12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -358.62018776,
"energy_per_atom": -5.784196576774194,
"energy_above_hull": null,
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"energy_uncorrected": -336.04818776,
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"updated_at": "2021-11-28T01:36:18.531000Z",
"spacegroup": 14
},
{
"id": "mp-1201959",
"created_at": "2022-09-04T14:39:08.256148Z",
"structure_string": "Mn1 Tl2 P4 H8 O16\n1.0\n6.746332 0.001194 2.062150\n0.199892 7.573973 1.175696\n-0.115996 -0.029170 7.829361\nMn Tl P H O\n1 2 4 8 16\ndirect\n0.500000 0.500000 0.000000 Mn\n0.891862 0.276500 0.208393 Tl\n0.108138 0.723500 0.791607 Tl\n0.250704 0.807149 0.247933 P\n0.749296 0.192851 0.752067 P\n0.665914 0.737514 0.258782 P\n0.334086 0.262486 0.741218 P\n0.944104 0.733354 0.411056 H\n0.055896 0.266646 0.588944 H\n0.740598 0.959388 0.036970 H\n0.259402 0.040612 0.963030 H\n0.374398 0.301066 0.354895 H\n0.625602 0.698934 0.645105 H\n0.386983 0.174880 0.206811 H\n0.613017 0.825120 0.793189 H\n0.263005 0.998350 0.156448 O\n0.736995 0.001650 0.843552 O\n0.073540 0.782576 0.422358 O\n0.926460 0.217424 0.577642 O\n0.255390 0.669668 0.126492 O\n0.744610 0.330332 0.873508 O\n0.430705 0.771306 0.342718 O\n0.569295 0.228694 0.657281 O\n0.745320 0.674328 0.419037 O\n0.254680 0.325672 0.580963 O\n0.752089 0.923987 0.167223 O\n0.247911 0.076013 0.832777 O\n0.698244 0.612722 0.119022 O\n0.301756 0.387278 0.880978 O\n0.442485 0.281835 0.229506 O\n0.557515 0.718165 0.770494 O\n",
"nsites": 31,
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"elements": [
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],
"chemical_system": "H-Mn-O-P-Tl",
"density": 3.5172010727466696,
"density_atomic": 0.07709865470943741,
"volume": 402.08224276843816,
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"formula_full": "Mn1 Tl2 P4 H8 O16",
"formula_reduced": "MnTl2P4(HO2)8",
"formula_anonymous": "AB2C4D8E16",
"energy": -204.05644212,
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"updated_at": "2021-11-28T01:34:29.125000Z",
"spacegroup": 2
},
{
"id": "mp-1176460",
"created_at": "2022-09-04T14:39:14.682603Z",
"structure_string": "Mn1 V3 Co2 P6 O24\n1.0\n7.322141 -4.325830 0.000000\n7.322141 4.325830 0.000000\n4.766494 0.000000 7.043229\nMn V Co P O\n1 3 2 6 24\ndirect\n0.856019 0.856019 0.856019 Mn\n0.356420 0.356420 0.356420 V\n0.142588 0.142588 0.142588 V\n0.643923 0.643923 0.643923 V\n0.997626 0.997626 0.997626 Co\n0.499391 0.499391 0.499391 Co\n0.452057 0.751832 0.046061 P\n0.751832 0.046061 0.452057 P\n0.046061 0.452057 0.751832 P\n0.958002 0.541359 0.254082 P\n0.254082 0.958002 0.541359 P\n0.541359 0.254082 0.958002 P\n0.691566 0.879181 0.494841 O\n0.879181 0.494841 0.691566 O\n0.494841 0.691566 0.879181 O\n0.253454 0.912951 0.059698 O\n0.602622 0.812362 0.020622 O\n0.427377 0.587725 0.241478 O\n0.912951 0.059698 0.253454 O\n0.587725 0.241478 0.427377 O\n0.997632 0.380807 0.187783 O\n0.241478 0.427377 0.587725 O\n0.951826 0.734863 0.099372 O\n0.187783 0.997632 0.380807 O\n0.812362 0.020622 0.602622 O\n0.059698 0.253454 0.912951 O\n0.761489 0.553012 0.417040 O\n0.020622 0.602622 0.812362 O\n0.417040 0.761489 0.553012 O\n0.099372 0.951826 0.734863 O\n0.553012 0.417040 0.761489 O\n0.380807 0.187783 0.997632 O\n0.734863 0.099372 0.951826 O\n0.488123 0.331483 0.113308 O\n0.113308 0.488123 0.331483 O\n0.331483 0.113308 0.488123 O\n",
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"elements": [
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],
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"density": 3.332610394520749,
"density_atomic": 0.08068506629600422,
"volume": 446.17922067423314,
"volume_molar": 7.463761308575928,
"formula_full": "Mn1 V3 Co2 P6 O24",
"formula_reduced": "MnV3Co2(PO4)6",
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"energy": -289.20145899,
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"spacegroup": 146
},
{
"id": "mp-766563",
"created_at": "2022-09-04T14:41:29.044872Z",
"structure_string": "Mn2 V3 Co1 P6 O24\n1.0\n7.429562 -4.299509 0.000000\n7.429562 4.299509 0.000000\n4.941424 0.000000 7.019009\nMn V Co P O\n2 3 1 6 24\ndirect\n0.997332 0.997332 0.997332 Mn\n0.499641 0.499641 0.499641 Mn\n0.355483 0.355483 0.355483 V\n0.143634 0.143634 0.143634 V\n0.643874 0.643874 0.643874 V\n0.854066 0.854066 0.854066 Co\n0.751156 0.042838 0.458422 P\n0.042838 0.458422 0.751156 P\n0.458422 0.751156 0.042838 P\n0.541918 0.248146 0.959615 P\n0.959615 0.541918 0.248145 P\n0.248145 0.959615 0.541918 P\n0.880283 0.490982 0.697796 O\n0.490982 0.697796 0.880283 O\n0.697796 0.880283 0.490982 O\n0.915062 0.064097 0.261920 O\n0.804486 0.014334 0.616653 O\n0.583894 0.237288 0.436020 O\n0.064097 0.261920 0.915062 O\n0.237288 0.436020 0.583894 O\n0.379990 0.189263 0.998832 O\n0.436020 0.583894 0.237288 O\n0.732737 0.085420 0.948224 O\n0.998832 0.379990 0.189263 O\n0.014334 0.616653 0.804486 O\n0.261920 0.915062 0.064097 O\n0.553822 0.415278 0.766159 O\n0.616653 0.804486 0.014334 O\n0.766159 0.553822 0.415278 O\n0.948224 0.732737 0.085420 O\n0.415278 0.766159 0.553822 O\n0.189263 0.998832 0.379990 O\n0.085420 0.948224 0.732737 O\n0.312901 0.119042 0.499378 O\n0.499378 0.312901 0.119042 O\n0.119042 0.499378 0.312901 O\n",
"nsites": 36,
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"density": 3.301140762928341,
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"volume_molar": 7.501295433510999,
"formula_full": "Mn2 V3 Co1 P6 O24",
"formula_reduced": "Mn2V3Co(PO4)6",
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"energy": -294.71690369000004,
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"updated_at": "2021-11-28T01:35:21.803000Z",
"spacegroup": 146
},
{
"id": "mp-760303",
"created_at": "2022-09-04T14:48:29.223354Z",
"structure_string": "Mn3 V1 Cr2 P6 O24\n1.0\n7.287980 -4.343097 0.000000\n7.287980 4.343097 0.000000\n4.699815 0.000000 7.063206\nMn V Cr P O\n3 1 2 6 24\ndirect\n0.355142 0.355142 0.355142 Mn\n0.145490 0.145490 0.145490 Mn\n0.645077 0.645077 0.645077 Mn\n0.854927 0.854927 0.854927 V\n0.000023 0.000023 0.000023 Cr\n0.501133 0.501133 0.501133 Cr\n0.749270 0.047402 0.453259 P\n0.047402 0.453259 0.749270 P\n0.453259 0.749270 0.047402 P\n0.547841 0.250110 0.950403 P\n0.950403 0.547841 0.250110 P\n0.250110 0.950403 0.547841 P\n0.898169 0.488690 0.676862 O\n0.488690 0.676862 0.898169 O\n0.676862 0.898169 0.488690 O\n0.905242 0.064009 0.251058 O\n0.828973 0.991629 0.610501 O\n0.598588 0.247430 0.448563 O\n0.064009 0.251058 0.905242 O\n0.247430 0.448563 0.598588 O\n0.395888 0.177566 0.991701 O\n0.448563 0.598588 0.247430 O\n0.753370 0.090228 0.929373 O\n0.991701 0.395888 0.177566 O\n0.991629 0.610501 0.828973 O\n0.251058 0.905242 0.064009 O\n0.566330 0.401112 0.747158 O\n0.610501 0.828973 0.991629 O\n0.747158 0.566330 0.401112 O\n0.929373 0.753370 0.090228 O\n0.401112 0.747158 0.566330 O\n0.177566 0.991701 0.395888 O\n0.090228 0.929373 0.753370 O\n0.316084 0.101737 0.519650 O\n0.519650 0.316084 0.101737 O\n0.101737 0.519650 0.316084 O\n",
"nsites": 36,
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"volume_molar": 7.479748086024509,
"formula_full": "Mn3 V1 Cr2 P6 O24",
"formula_reduced": "Mn3VCr2(PO4)6",
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"energy": -295.86656525,
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},
{
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"structure_string": "Mn2 V3 Cr1 P6 O24\n1.0\n7.476436 -4.307789 0.000000\n7.476436 4.307789 0.000000\n4.994364 0.000000 7.036367\nMn V Cr P O\n2 3 1 6 24\ndirect\n0.999751 0.999751 0.999751 Mn\n0.499523 0.499523 0.499523 Mn\n0.355740 0.355740 0.355740 V\n0.143414 0.143414 0.143414 V\n0.644195 0.644195 0.644195 V\n0.857298 0.857298 0.857298 Cr\n0.041005 0.460226 0.750243 P\n0.460226 0.750243 0.041005 P\n0.750243 0.041005 0.460226 P\n0.249742 0.958295 0.541805 P\n0.541805 0.249742 0.958295 P\n0.958295 0.541805 0.249742 P\n0.494930 0.693169 0.880207 O\n0.693169 0.880207 0.494930 O\n0.880207 0.494930 0.693169 O\n0.058504 0.264241 0.914462 O\n0.009636 0.618203 0.803857 O\n0.235728 0.438386 0.583940 O\n0.264241 0.914462 0.058504 O\n0.438386 0.583940 0.235728 O\n0.193832 0.994611 0.380541 O\n0.583940 0.235728 0.438386 O\n0.086391 0.943525 0.735279 O\n0.380541 0.193832 0.994611 O\n0.618203 0.803857 0.009636 O\n0.914462 0.058504 0.264241 O\n0.416028 0.764275 0.558369 O\n0.803857 0.009636 0.618203 O\n0.558369 0.416028 0.764275 O\n0.735279 0.086391 0.943525 O\n0.764275 0.558369 0.416028 O\n0.994611 0.380541 0.193832 O\n0.943525 0.735279 0.086391 O\n0.118356 0.502331 0.309975 O\n0.309975 0.118356 0.502331 O\n0.502331 0.309975 0.118356 O\n",
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"elements": [
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],
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"density": 3.2406462073002227,
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