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{
"id": "mp-1193527",
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"structure_string": "Zr16 Os8 C4\n1.0\n0.000000 6.262049 6.262049\n6.262049 0.000000 6.262049\n6.262049 6.262049 0.000000\nZr Os C\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.812787 0.812787 0.187213 Zr\n0.187213 0.187213 0.812787 Zr\n0.812787 0.187213 0.812787 Zr\n0.187213 0.812787 0.187213 Zr\n0.187213 0.812787 0.812787 Zr\n0.812787 0.187213 0.187213 Zr\n0.437213 0.437213 0.062787 Zr\n0.062787 0.062787 0.437213 Zr\n0.437213 0.062787 0.437213 Zr\n0.062787 0.437213 0.062787 Zr\n0.062787 0.437213 0.437213 Zr\n0.437213 0.062787 0.062787 Zr\n0.753258 0.415581 0.415581 Os\n0.415581 0.753258 0.415581 Os\n0.415581 0.415581 0.753258 Os\n0.415581 0.415581 0.415581 Os\n0.496742 0.834419 0.834419 Os\n0.834419 0.496742 0.834419 Os\n0.834419 0.834419 0.496742 Os\n0.834419 0.834419 0.834419 Os\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.125000 0.125000 0.125000 C\n",
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{
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"structure_string": "K3 Br1 O1\n1.0\n5.281323 0.000000 0.000000\n0.000000 5.281323 0.000000\n0.000000 0.000000 5.281323\nK Br O\n3 1 1\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 O\n",
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},
{
"id": "mp-1199623",
"created_at": "2022-09-04T14:45:40.068896Z",
"structure_string": "P8 H48 Rh4 C16 O16\n1.0\n5.919510 9.182868 0.000000\n-5.919510 9.182868 0.000000\n0.000000 1.591155 9.663382\nP H Rh C O\n8 48 4 16 16\ndirect\n0.862327 0.137673 0.750000 P\n0.137673 0.862327 0.250000 P\n0.345366 0.654634 0.750000 P\n0.654634 0.345366 0.250000 P\n0.951059 0.737806 0.821949 P\n0.262194 0.048941 0.678051 P\n0.048941 0.262194 0.178051 P\n0.737806 0.951059 0.321949 P\n0.631883 0.183601 0.834202 H\n0.816399 0.368117 0.665798 H\n0.368117 0.816399 0.165798 H\n0.183601 0.631883 0.334202 H\n0.699283 0.055046 0.713980 H\n0.944954 0.300717 0.786020 H\n0.300717 0.944954 0.286020 H\n0.055046 0.699283 0.213980 H\n0.651086 0.227594 0.650545 H\n0.772406 0.348914 0.849455 H\n0.348914 0.772406 0.349455 H\n0.227594 0.651086 0.150545 H\n0.582198 0.612856 0.742926 H\n0.387144 0.417802 0.757074 H\n0.417802 0.387144 0.257074 H\n0.612856 0.582198 0.242926 H\n0.501469 0.724208 0.599100 H\n0.275792 0.498531 0.900900 H\n0.498531 0.275792 0.400900 H\n0.724208 0.501469 0.099100 H\n0.548908 0.546123 0.602352 H\n0.453877 0.451092 0.897648 H\n0.451092 0.453877 0.397648 H\n0.546123 0.548908 0.102352 H\n0.098068 0.529167 0.729464 H\n0.470833 0.901932 0.770536 H\n0.901932 0.470833 0.270536 H\n0.529167 0.098068 0.229464 H\n0.924671 0.561448 0.723822 H\n0.438552 0.075329 0.776178 H\n0.075329 0.438552 0.276178 H\n0.561448 0.924671 0.223822 H\n0.000176 0.498322 0.883004 H\n0.501678 0.999824 0.616996 H\n0.999824 0.501678 0.116996 H\n0.498322 0.000176 0.383004 H\n0.754299 0.885512 0.950525 H\n0.114488 0.245701 0.549475 H\n0.245701 0.114488 0.049475 H\n0.885512 0.754299 0.450525 H\n0.781909 0.712864 0.994203 H\n0.287136 0.218091 0.505797 H\n0.218091 0.287136 0.005797 H\n0.712864 0.781909 0.494203 H\n0.710104 0.796825 0.836198 H\n0.203175 0.289896 0.663802 H\n0.289896 0.203175 0.163802 H\n0.796825 0.710104 0.336198 H\n0.099875 0.888265 0.625558 Rh\n0.111735 0.900125 0.874442 Rh\n0.900125 0.111735 0.374442 Rh\n0.888265 0.099875 0.125558 Rh\n0.693905 0.152589 0.736786 C\n0.847411 0.306095 0.763214 C\n0.306095 0.847411 0.263214 C\n0.152589 0.693905 0.236786 C\n0.510805 0.632154 0.665714 C\n0.367846 0.489195 0.834286 C\n0.489195 0.367846 0.334286 C\n0.632154 0.510805 0.165714 C\n0.998435 0.564520 0.787616 C\n0.435480 0.001565 0.712384 C\n0.001565 0.435480 0.212384 C\n0.564520 0.998435 0.287616 C\n0.782360 0.788672 0.908215 C\n0.211328 0.217640 0.591785 C\n0.217640 0.211328 0.091785 C\n0.788672 0.782360 0.408215 C\n0.953166 0.086367 0.615542 O\n0.913633 0.046834 0.884458 O\n0.046834 0.913633 0.384458 O\n0.086367 0.953166 0.115542 O\n0.244814 0.689969 0.639438 O\n0.310031 0.755186 0.860562 O\n0.755186 0.310031 0.360562 O\n0.689969 0.244814 0.139438 O\n0.943837 0.824011 0.682201 O\n0.175989 0.056163 0.817799 O\n0.056163 0.175989 0.317799 O\n0.824011 0.943837 0.182201 O\n0.048106 0.740821 0.921012 O\n0.259179 0.951894 0.578988 O\n0.951894 0.259179 0.078988 O\n0.740821 0.048106 0.421012 O\n",
"nsites": 92,
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"elements": [
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"H",
"Rh",
"C",
"O"
],
"chemical_system": "C-H-O-P-Rh",
"density": 1.8271184898392292,
"density_atomic": 0.08757186194402164,
"volume": 1050.565763450467,
"volume_molar": 6.876798809929975,
"formula_full": "P8 H48 Rh4 C16 O16",
"formula_reduced": "P2H12Rh(CO)4",
"formula_anonymous": "AB2C4D4E12",
"energy": -527.0621341,
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"spacegroup": 15
},
{
"id": "mp-1210112",
"created_at": "2022-09-04T14:45:40.158303Z",
"structure_string": "Nd6 Ni20 P13\n1.0\n6.397251 -11.080363 0.000000\n6.397251 11.080363 0.000000\n0.000000 0.000000 3.832417\nNd Ni P\n6 20 13\ndirect\n0.802020 0.948025 0.000000 Nd\n0.051975 0.853996 0.000000 Nd\n0.146004 0.197980 0.000000 Nd\n0.519816 0.134420 0.500000 Nd\n0.865580 0.385396 0.500000 Nd\n0.614604 0.480184 0.500000 Nd\n0.526244 0.770218 0.000000 Ni\n0.229782 0.756026 0.000000 Ni\n0.243974 0.473756 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.405724 0.819355 0.500000 Ni\n0.180645 0.586368 0.500000 Ni\n0.413632 0.594276 0.500000 Ni\n0.666667 0.333333 0.000000 Ni\n0.771281 0.689137 0.000000 Ni\n0.310863 0.082145 0.000000 Ni\n0.917855 0.228719 0.000000 Ni\n0.647090 0.736178 0.500000 Ni\n0.263822 0.910912 0.500000 Ni\n0.089088 0.352910 0.500000 Ni\n0.356366 0.256066 0.500000 Ni\n0.743934 0.100300 0.500000 Ni\n0.899700 0.643634 0.500000 Ni\n0.574171 0.983899 0.000000 Ni\n0.016101 0.590272 0.000000 Ni\n0.409728 0.425829 0.000000 Ni\n0.853835 0.799511 0.500000 P\n0.200489 0.054324 0.500000 P\n0.945676 0.146165 0.500000 P\n0.607776 0.897457 0.500000 P\n0.102543 0.710319 0.500000 P\n0.289681 0.392224 0.500000 P\n0.467105 0.280805 0.000000 P\n0.719195 0.186300 0.000000 P\n0.813700 0.532895 0.000000 P\n0.378216 0.945807 0.000000 P\n0.054193 0.432409 0.000000 P\n0.567591 0.621784 0.000000 P\n0.333333 0.666667 0.000000 P\n",
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{
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"structure_string": "La2 S2\n1.0\n4.075504 0.000000 0.000000\n0.000000 4.075504 0.000000\n0.000000 0.000000 10.600260\nLa S\n2 2\ndirect\n0.000000 0.500000 0.621591 La\n0.500000 0.000000 0.378409 La\n0.500000 0.000000 0.654562 S\n0.000000 0.500000 0.345438 S\n",
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{
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"structure_string": "Na4 Ga12 Te20\n1.0\n7.412322 -7.476491 0.000000\n7.412322 7.476491 0.000000\n-0.128893 0.000000 10.527290\nNa Ga Te\n4 12 20\ndirect\n0.256358 0.000000 0.743642 Na\n0.743642 0.256358 0.000000 Na\n0.000000 0.743642 0.256358 Na\n0.500000 0.500000 0.500000 Na\n0.838542 0.878048 0.573524 Ga\n0.573524 0.838542 0.878048 Ga\n0.878048 0.573524 0.838542 Ga\n0.161458 0.426476 0.121952 Ga\n0.121952 0.161458 0.426476 Ga\n0.426476 0.121952 0.161458 Ga\n0.747100 0.165618 0.342895 Ga\n0.342895 0.747100 0.165618 Ga\n0.165618 0.342895 0.747100 Ga\n0.252900 0.657105 0.834382 Ga\n0.834382 0.252900 0.657105 Ga\n0.657105 0.834382 0.252900 Ga\n0.173538 0.826462 0.000000 Te\n0.826462 0.000000 0.173538 Te\n0.172532 0.172532 0.172532 Te\n0.827468 0.827468 0.827468 Te\n0.000000 0.173538 0.826462 Te\n0.922845 0.500000 0.077155 Te\n0.077155 0.922845 0.500000 Te\n0.500000 0.077155 0.922845 Te\n0.749765 0.686843 0.430798 Te\n0.430798 0.749765 0.686843 Te\n0.686843 0.430798 0.749765 Te\n0.250235 0.569202 0.313157 Te\n0.313157 0.250235 0.569202 Te\n0.569202 0.313157 0.250235 Te\n0.673399 0.069951 0.569629 Te\n0.569629 0.673399 0.069951 Te\n0.069951 0.569629 0.673399 Te\n0.326601 0.430371 0.930049 Te\n0.930049 0.326601 0.430371 Te\n0.430371 0.930049 0.326601 Te\n",
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{
"id": "mp-1233772",
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"structure_string": "Ca1 Hf4 Pb4 O12\n1.0\n6.102378 0.028318 0.037618\n0.038373 8.392327 0.205373\n0.035819 0.141282 6.058426\nCa Hf Pb O\n1 4 4 12\ndirect\n0.516097 0.928446 0.590553 Ca\n0.007916 0.006011 0.511955 Hf\n0.002107 0.510970 0.475236 Hf\n0.502514 0.008858 0.055603 Hf\n0.493699 0.504001 0.970482 Hf\n0.998838 0.246944 0.930904 Pb\n0.496671 0.621537 0.437211 Pb\n0.478127 0.277710 0.471812 Pb\n0.975686 0.744541 0.976271 Pb\n0.991681 0.757820 0.550709 O\n0.214015 0.554414 0.197787 O\n0.270147 0.984490 0.297718 O\n0.246007 0.496077 0.749272 O\n0.243683 0.020483 0.801031 O\n0.491771 0.260911 0.052725 O\n0.532317 0.765774 0.964265 O\n0.783608 0.524443 0.214346 O\n0.755272 0.000069 0.288857 O\n0.776483 0.035384 0.789657 O\n0.748619 0.480840 0.734697 O\n0.037240 0.262462 0.501410 O\n",
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{
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