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{
"id": "mp-1199123",
"created_at": "2022-09-04T14:39:06.945030Z",
"structure_string": "Pr2 H32 N14 O38\n1.0\n4.456725 5.510516 0.000000\n-4.456725 5.510516 0.000000\n0.000000 4.092629 17.968523\nPr H N O\n2 32 14 38\ndirect\n0.985884 0.868881 0.425006 Pr\n0.868881 0.985884 0.925006 Pr\n0.354353 0.077775 0.397152 H\n0.077775 0.354353 0.897152 H\n0.180907 0.251428 0.383106 H\n0.251428 0.180907 0.883106 H\n0.769169 0.504517 0.452331 H\n0.504517 0.769169 0.952331 H\n0.600518 0.682737 0.468565 H\n0.682737 0.600518 0.968565 H\n0.825729 0.370391 0.261374 H\n0.370391 0.825729 0.761374 H\n0.834174 0.592760 0.261972 H\n0.592760 0.834174 0.761972 H\n0.477128 0.158439 0.210057 H\n0.158439 0.477128 0.710057 H\n0.305537 0.078046 0.263720 H\n0.078046 0.305537 0.763720 H\n0.880193 0.486442 0.665771 H\n0.486442 0.880193 0.165771 H\n0.642221 0.593272 0.688784 H\n0.593272 0.642221 0.188784 H\n0.705236 0.405670 0.637191 H\n0.405670 0.705236 0.137191 H\n0.750775 0.627179 0.599900 H\n0.627179 0.750775 0.099900 H\n0.436273 0.023628 0.644303 H\n0.023628 0.436273 0.144303 H\n0.231605 0.041551 0.604524 H\n0.041551 0.231605 0.104524 H\n0.246842 0.215418 0.654788 H\n0.215418 0.246842 0.154788 H\n0.384046 0.195625 0.570143 H\n0.195625 0.384046 0.070143 H\n0.744160 0.528885 0.647968 N\n0.528885 0.744160 0.147968 N\n0.327025 0.117564 0.618145 N\n0.117564 0.327025 0.118145 N\n0.249259 0.580908 0.326924 N\n0.580908 0.249259 0.826924 N\n0.268525 0.634103 0.534461 N\n0.634103 0.268525 0.034461 N\n0.849807 0.032534 0.578104 N\n0.032534 0.849807 0.078104 N\n0.626882 0.210314 0.432361 N\n0.210314 0.626882 0.932361 N\n0.846640 0.978403 0.267735 N\n0.978403 0.846640 0.767735 N\n0.222352 0.108805 0.382704 O\n0.108805 0.222352 0.882704 O\n0.743566 0.637995 0.465050 O\n0.637995 0.743566 0.965050 O\n0.258988 0.761163 0.321048 O\n0.761163 0.258988 0.821048 O\n0.126250 0.516883 0.381087 O\n0.516883 0.126250 0.881087 O\n0.350972 0.473695 0.283264 O\n0.473695 0.350972 0.783264 O\n0.334137 0.747744 0.477701 O\n0.747744 0.334137 0.977701 O\n0.093486 0.610261 0.537974 O\n0.610261 0.093486 0.037974 O\n0.371375 0.552428 0.583206 O\n0.552428 0.371375 0.083206 O\n0.024666 0.030807 0.545690 O\n0.030807 0.024666 0.045690 O\n0.746723 0.938413 0.551886 O\n0.938413 0.746723 0.051886 O\n0.780334 0.122165 0.631798 O\n0.122165 0.780334 0.131798 O\n0.797376 0.244976 0.432073 O\n0.244976 0.797376 0.932073 O\n0.617059 0.048295 0.412413 O\n0.048295 0.617059 0.912413 O\n0.477303 0.326234 0.452385 O\n0.326234 0.477303 0.952385 O\n0.918845 0.100238 0.293433 O\n0.100238 0.918845 0.793433 O\n0.853769 0.808444 0.305698 O\n0.808444 0.853769 0.805698 O\n0.772339 0.024143 0.209217 O\n0.024143 0.772339 0.709217 O\n0.811912 0.500378 0.231406 O\n0.500378 0.811912 0.731406 O\n0.361647 0.102553 0.211034 O\n0.102553 0.361647 0.711034 O\n",
"nsites": 86,
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"elements": [
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"H",
"N",
"O"
],
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"density": 2.1037539716548768,
"density_atomic": 0.09744239976057284,
"volume": 882.572681002437,
"volume_molar": 6.180205716194481,
"formula_full": "Pr2 H32 N14 O38",
"formula_reduced": "PrH16N7O19",
"formula_anonymous": "AB7C16D19",
"energy": -518.88506863,
"energy_per_atom": -6.033547309651163,
"energy_above_hull": null,
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"energy_uncorrected": -492.77906863,
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"updated_at": "2021-11-28T01:34:27.017000Z",
"spacegroup": 9
},
{
"id": "mp-12597",
"created_at": "2022-09-04T14:39:06.971465Z",
"structure_string": "Ta2 P2\n1.0\n-1.752751 1.752751 5.220673\n1.752751 -1.752751 5.220673\n1.752751 1.752751 -5.220673\nTa P\n2 2\ndirect\n0.500000 0.500000 0.000000 Ta\n0.250000 0.750000 0.500000 Ta\n0.000000 0.000000 0.000000 P\n0.750000 0.250000 0.500000 P\n",
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"elements": [
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],
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"density": 10.970526559479781,
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"volume": 64.15447129015593,
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"formula_full": "Ta2 P2",
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"updated_at": "2021-11-28T01:34:29.523000Z",
"spacegroup": 141
},
{
"id": "mp-758979",
"created_at": "2022-09-04T14:39:06.188298Z",
"structure_string": "Li4 Ti4 Mn10 O24\n1.0\n9.113115 0.000000 0.000000\n0.000000 5.091410 0.000000\n0.000000 2.107690 10.145606\nLi Ti Mn O\n4 4 10 24\ndirect\n0.916497 0.495511 0.266156 Li\n0.575944 0.745390 0.495822 Li\n0.416497 0.504489 0.733844 Li\n0.075944 0.254610 0.504178 Li\n0.750017 0.238018 0.507993 Ti\n0.749212 0.758059 0.993212 Ti\n0.249212 0.241941 0.006788 Ti\n0.250017 0.761982 0.492007 Ti\n0.916768 0.247906 0.009811 Mn\n0.925128 0.755061 0.495562 Mn\n0.723800 0.994973 0.264009 Mn\n0.580813 0.245365 0.997497 Mn\n0.755001 0.506062 0.738685 Mn\n0.425128 0.244939 0.504438 Mn\n0.416768 0.752094 0.990189 Mn\n0.223800 0.005027 0.735991 Mn\n0.255001 0.493938 0.261315 Mn\n0.080813 0.754635 0.002503 Mn\n0.897150 0.119040 0.389135 O\n0.889255 0.879029 0.111004 O\n0.774988 0.877835 0.605174 O\n0.737240 0.116518 0.892812 O\n0.914114 0.615861 0.904283 O\n0.902939 0.401016 0.604069 O\n0.590099 0.135650 0.403259 O\n0.774715 0.624918 0.389520 O\n0.580389 0.877668 0.094931 O\n0.763717 0.376426 0.113043 O\n0.602975 0.598795 0.887563 O\n0.588554 0.367832 0.607930 O\n0.389255 0.120971 0.888996 O\n0.397150 0.880960 0.610865 O\n0.274988 0.122165 0.394826 O\n0.402939 0.598984 0.395931 O\n0.237240 0.883482 0.107188 O\n0.414114 0.384139 0.095717 O\n0.080389 0.122332 0.905069 O\n0.274715 0.375082 0.610480 O\n0.090099 0.864350 0.596741 O\n0.263717 0.623574 0.886957 O\n0.088554 0.632168 0.392070 O\n0.102975 0.401205 0.112437 O\n",
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"elements": [
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],
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"density": 4.065781761110568,
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"formula_full": "Li4 Ti4 Mn10 O24",
"formula_reduced": "Li2Ti2Mn5O12",
"formula_anonymous": "A2B2C5D12",
"energy": -351.5403487,
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"updated_at": "2021-11-28T01:34:24.723000Z",
"spacegroup": 4
},
{
"id": "mp-1204674",
"created_at": "2022-09-04T14:39:06.936934Z",
"structure_string": "Ni18 Te10 Pb12 O60\n1.0\n5.219565 -9.040551 0.000000\n5.219565 9.040551 0.000000\n0.000000 0.000000 13.712753\nNi Te Pb O\n18 10 12 60\ndirect\n0.666667 0.333333 0.111662 Ni\n0.333333 0.666667 0.888338 Ni\n0.333333 0.666667 0.611662 Ni\n0.666667 0.333333 0.388338 Ni\n0.168551 0.337103 0.250000 Ni\n0.662897 0.831449 0.250000 Ni\n0.168551 0.831449 0.250000 Ni\n0.337103 0.168551 0.750000 Ni\n0.831449 0.662897 0.750000 Ni\n0.831449 0.168551 0.750000 Ni\n0.497092 0.994183 0.250000 Ni\n0.005817 0.502908 0.250000 Ni\n0.497092 0.502908 0.250000 Ni\n0.994183 0.497092 0.750000 Ni\n0.502908 0.005817 0.750000 Ni\n0.502908 0.497092 0.750000 Ni\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.666667 0.333333 0.901254 Te\n0.333333 0.666667 0.098746 Te\n0.333333 0.666667 0.401254 Te\n0.666667 0.333333 0.598746 Te\n0.334913 0.167456 0.250000 Te\n0.832544 0.167456 0.250000 Te\n0.832544 0.665087 0.250000 Te\n0.167456 0.334913 0.750000 Te\n0.167456 0.832544 0.750000 Te\n0.665087 0.832544 0.750000 Te\n0.736441 0.736441 0.000000 Pb\n0.263559 0.000000 0.000000 Pb\n0.000000 0.263559 0.000000 Pb\n0.263559 0.263559 0.500000 Pb\n0.736441 0.000000 0.500000 Pb\n0.000000 0.736441 0.500000 Pb\n0.000000 0.612946 0.000000 Pb\n0.387054 0.387054 0.000000 Pb\n0.612946 0.000000 0.000000 Pb\n0.000000 0.387054 0.500000 Pb\n0.612946 0.612946 0.500000 Pb\n0.387054 0.000000 0.500000 Pb\n0.335355 0.327449 0.328125 O\n0.672551 0.007907 0.328125 O\n0.992093 0.664645 0.328125 O\n0.327449 0.335355 0.671875 O\n0.007907 0.672551 0.671875 O\n0.664645 0.992093 0.671875 O\n0.664645 0.672551 0.828125 O\n0.327449 0.992093 0.828125 O\n0.007907 0.335355 0.828125 O\n0.672551 0.664645 0.171875 O\n0.992093 0.327449 0.171875 O\n0.335355 0.007907 0.171875 O\n0.178321 0.167216 0.170928 O\n0.832784 0.011105 0.170928 O\n0.988895 0.821679 0.170928 O\n0.167216 0.178321 0.829072 O\n0.011105 0.832784 0.829072 O\n0.821679 0.988895 0.829072 O\n0.821679 0.832784 0.670928 O\n0.167216 0.988895 0.670928 O\n0.011105 0.178321 0.670928 O\n0.832784 0.821679 0.329072 O\n0.988895 0.167216 0.329072 O\n0.178321 0.011105 0.329072 O\n0.484220 0.156959 0.330659 O\n0.843041 0.327260 0.330659 O\n0.672740 0.515780 0.330659 O\n0.156959 0.484220 0.669341 O\n0.327260 0.843041 0.669341 O\n0.515780 0.672740 0.669341 O\n0.515780 0.843041 0.830659 O\n0.156959 0.672740 0.830659 O\n0.327260 0.484220 0.830659 O\n0.843041 0.515780 0.169341 O\n0.672740 0.156959 0.169341 O\n0.484220 0.327260 0.169341 O\n0.170087 0.500657 0.336696 O\n0.499343 0.669430 0.336696 O\n0.330570 0.829913 0.336696 O\n0.500657 0.170087 0.663304 O\n0.669430 0.499343 0.663304 O\n0.829913 0.330570 0.663304 O\n0.829913 0.499343 0.836696 O\n0.500657 0.330570 0.836696 O\n0.669430 0.170087 0.836696 O\n0.499343 0.829913 0.163304 O\n0.330570 0.500657 0.163304 O\n0.170087 0.669430 0.163304 O\n0.653711 0.473962 0.997380 O\n0.526038 0.179749 0.997380 O\n0.820251 0.346289 0.997380 O\n0.473962 0.653711 0.002620 O\n0.179749 0.526038 0.002620 O\n0.346289 0.820251 0.002620 O\n0.346289 0.526038 0.497380 O\n0.473962 0.820251 0.497380 O\n0.179749 0.653711 0.497380 O\n0.526038 0.346289 0.502620 O\n0.820251 0.473962 0.502620 O\n0.653711 0.179749 0.502620 O\n",
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"formula_full": "Ni18 Te10 Pb12 O60",
"formula_reduced": "Ni9Te5(PbO5)6",
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"spacegroup": 182
},
{
"id": "mp-1184301",
"created_at": "2022-09-04T14:39:06.938923Z",
"structure_string": "Ga6 Ag2\n1.0\n2.907178 -5.035381 0.000000\n2.907178 5.035381 0.000000\n0.000000 0.000000 5.142811\nGa Ag\n6 2\ndirect\n0.166501 0.333002 0.250000 Ga\n0.666998 0.833499 0.250000 Ga\n0.166501 0.833499 0.250000 Ga\n0.833499 0.666998 0.750000 Ga\n0.333002 0.166501 0.750000 Ga\n0.833499 0.166501 0.750000 Ga\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n",
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"formula_full": "Ga6 Ag2",
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{
"id": "mp-1518127",
"created_at": "2022-09-04T14:39:06.988404Z",
"structure_string": "Na1 Ca1 In1 W1 O6\n1.0\n0.000000 -4.054147 -4.054147\n4.054147 -0.000000 -4.054147\n4.054147 -4.054147 0.000000\nNa Ca In W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 W\n0.738939 0.261061 0.261061 O\n0.261061 0.738939 0.738939 O\n0.738939 0.261061 0.738939 O\n0.261061 0.738939 0.261061 O\n0.738939 0.738939 0.261061 O\n0.261061 0.261061 0.738939 O\n",
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"formula_full": "Na1 Ca1 In1 W1 O6",
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{
"id": "mp-771328",
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"structure_string": "Rb16 Pb4 O16\n1.0\n7.214974 0.000000 0.000000\n0.000000 11.510721 0.000000\n0.000000 4.133501 10.758839\nRb Pb O\n16 4 16\ndirect\n0.583339 0.929432 0.700118 Rb\n0.109765 0.841995 0.582164 Rb\n0.916661 0.929432 0.200118 Rb\n0.333390 0.627813 0.893801 Rb\n0.390235 0.841995 0.082164 Rb\n0.817262 0.576577 0.789592 Rb\n0.166610 0.627813 0.393801 Rb\n0.682738 0.576577 0.289592 Rb\n0.317262 0.423423 0.710408 Rb\n0.833390 0.372187 0.606199 Rb\n0.182738 0.423423 0.210408 Rb\n0.609765 0.158005 0.917836 Rb\n0.666610 0.372187 0.106199 Rb\n0.083339 0.070568 0.799882 Rb\n0.890235 0.158005 0.417836 Rb\n0.416661 0.070568 0.299882 Rb\n0.877471 0.758223 0.990241 Pb\n0.622529 0.758223 0.490241 Pb\n0.377471 0.241777 0.509759 Pb\n0.122529 0.241777 0.009759 Pb\n0.759696 0.929370 0.973376 O\n0.740304 0.929370 0.473376 O\n0.021929 0.784941 0.825794 O\n0.457364 0.684881 0.652496 O\n0.478071 0.784941 0.325794 O\n0.839093 0.630768 0.512623 O\n0.042636 0.684881 0.152496 O\n0.339093 0.369232 0.987377 O\n0.660907 0.630768 0.012623 O\n0.957364 0.315119 0.847504 O\n0.160907 0.369232 0.487377 O\n0.521929 0.215059 0.674206 O\n0.542636 0.315119 0.347504 O\n0.978071 0.215059 0.174206 O\n0.259696 0.070630 0.526624 O\n0.240304 0.070630 0.026624 O\n",
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{
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{
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{
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{
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{
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"structure_string": "Li4 Ti2 Nb3 Fe3 O16\n1.0\n5.997332 -0.010863 0.027892\n-3.008035 5.225783 -0.008261\n0.041842 0.009701 9.888515\nLi Ti Nb Fe O\n4 2 3 3 16\ndirect\n0.331011 0.663588 0.901347 Li\n0.008068 0.003841 0.998839 Li\n0.024293 0.012409 0.484154 Li\n0.671476 0.336115 0.393259 Li\n0.289316 0.639489 0.485766 Ti\n0.658876 0.327954 0.006858 Ti\n0.638111 0.819929 0.221957 Nb\n0.817014 0.656788 0.718664 Nb\n0.805236 0.161033 0.714103 Nb\n0.182109 0.833567 0.213535 Fe\n0.182736 0.349136 0.213160 Fe\n0.365320 0.168889 0.713737 Fe\n0.162377 0.823717 0.594147 O\n0.044258 0.522372 0.347643 O\n0.335277 0.667049 0.094793 O\n0.994984 0.997924 0.297989 O\n0.000929 0.003142 0.810623 O\n0.158867 0.338216 0.593433 O\n0.491390 0.965599 0.352067 O\n0.491202 0.526831 0.352986 O\n0.342012 0.171372 0.092493 O\n0.669620 0.835321 0.597969 O\n0.525455 0.489764 0.844763 O\n0.523619 0.033440 0.850970 O\n0.690307 0.353770 0.587789 O\n0.813904 0.653830 0.093569 O\n0.967328 0.484358 0.836621 O\n0.814905 0.160855 0.094603 O\n",
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}