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{
"id": "mp-561368",
"created_at": "2022-09-04T14:45:01.695199Z",
"structure_string": "Na4 Cl4 O16\n1.0\n5.556396 0.000000 0.000000\n0.000000 7.035035 0.000000\n0.000000 0.000000 8.224874\nNa Cl O\n4 4 16\ndirect\n0.750000 0.170890 0.816906 Na\n0.750000 0.329110 0.316906 Na\n0.250000 0.829110 0.183094 Na\n0.250000 0.670890 0.683094 Na\n0.750000 0.818007 0.437296 Cl\n0.750000 0.681993 0.937296 Cl\n0.250000 0.181993 0.562704 Cl\n0.250000 0.318007 0.062704 Cl\n0.750000 0.583536 0.092139 O\n0.034866 0.196934 0.074391 O\n0.534866 0.803066 0.925609 O\n0.250000 0.416464 0.907861 O\n0.465134 0.196934 0.074391 O\n0.034866 0.303066 0.574391 O\n0.750000 0.546377 0.803034 O\n0.250000 0.046377 0.696966 O\n0.965134 0.696934 0.425609 O\n0.250000 0.083536 0.407861 O\n0.750000 0.916464 0.592139 O\n0.465134 0.303066 0.574391 O\n0.750000 0.953623 0.303034 O\n0.250000 0.453623 0.196966 O\n0.965134 0.803066 0.925609 O\n0.534866 0.696934 0.425609 O\n",
"nsites": 24,
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},
{
"id": "mp-1104584",
"created_at": "2022-09-04T14:45:01.728586Z",
"structure_string": "K1 Mn2 Mo2 O10\n1.0\n-4.530327 -3.137537 -2.318522\n-4.530327 3.137537 -2.318522\n-0.093385 0.000000 -8.522793\nK Mn Mo O\n1 2 2 10\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.068681 0.068681 0.737590 Mo\n0.931319 0.931319 0.262410 Mo\n0.694025 0.694025 0.927604 O\n0.305975 0.305975 0.072396 O\n0.196271 0.196271 0.513503 O\n0.803729 0.803729 0.486497 O\n0.814990 0.282847 0.217699 O\n0.717153 0.185010 0.782301 O\n0.185010 0.717153 0.782301 O\n0.282847 0.814990 0.217699 O\n0.170791 0.170791 0.867819 O\n0.829209 0.829209 0.132181 O\n",
"nsites": 15,
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],
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"volume": 240.92847971107068,
"volume_molar": 9.672701452752477,
"formula_full": "K1 Mn2 Mo2 O10",
"formula_reduced": "KMn2(MoO5)2",
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"energy": -119.46265275,
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"updated_at": "2021-11-28T01:36:47.517000Z",
"spacegroup": 12
},
{
"id": "mp-604998",
"created_at": "2022-09-04T14:45:01.765960Z",
"structure_string": "Cd4 Si12 P4 H108 C36 Br8\n1.0\n13.801217 0.000000 0.000000\n0.000000 12.546058 0.000000\n0.000000 1.739025 13.033969\nCd Si P H C Br\n4 12 4 108 36 8\ndirect\n0.989688 0.032559 0.355951 Cd\n0.010312 0.967441 0.644049 Cd\n0.489688 0.467441 0.644049 Cd\n0.510312 0.532559 0.355951 Cd\n0.957869 0.797111 0.909160 Si\n0.614001 0.169585 0.670845 Si\n0.846401 0.294627 0.261134 Si\n0.385999 0.830415 0.329155 Si\n0.653599 0.794627 0.261134 Si\n0.542131 0.297111 0.909160 Si\n0.885999 0.669585 0.670845 Si\n0.153599 0.705373 0.738866 Si\n0.346401 0.205373 0.738866 Si\n0.042131 0.202889 0.090840 Si\n0.457869 0.702889 0.090840 Si\n0.114001 0.330415 0.329155 Si\n0.998319 0.775475 0.742011 P\n0.501681 0.275475 0.742011 P\n0.498319 0.724525 0.257989 P\n0.001681 0.224525 0.257989 P\n0.367689 0.533841 0.151597 H\n0.605693 0.177058 0.059964 H\n0.165262 0.719625 0.548686 H\n0.882793 0.761409 0.489705 H\n0.240553 0.614665 0.609518 H\n0.113644 0.593845 0.601673 H\n0.382793 0.738591 0.510295 H\n0.977343 0.497515 0.712332 H\n0.392184 0.986989 0.189024 H\n0.360085 0.870680 0.056091 H\n0.147627 0.526784 0.306955 H\n0.155900 0.078443 0.019842 H\n0.367589 0.880057 0.504843 H\n0.259447 0.114665 0.609518 H\n0.834738 0.280375 0.451314 H\n0.860085 0.629320 0.943909 H\n0.754439 0.805821 0.672333 H\n0.768517 0.154248 0.171595 H\n0.334738 0.219625 0.548686 H\n0.254244 0.785208 0.211456 H\n0.131891 0.801265 0.956614 H\n0.721273 0.610135 0.305512 H\n0.294456 0.325791 0.324939 H\n0.386356 0.093845 0.601673 H\n0.105693 0.322942 0.940036 H\n0.786779 0.856212 0.884269 H\n0.254439 0.694179 0.327667 H\n0.886356 0.406155 0.398327 H\n0.313125 0.795794 0.741034 H\n0.842406 0.376791 0.077578 H\n0.741988 0.940139 0.152418 H\n0.778727 0.110135 0.305512 H\n0.258012 0.059861 0.847582 H\n0.984454 0.674634 0.510743 H\n0.022657 0.502485 0.287668 H\n0.686875 0.204206 0.258966 H\n0.754244 0.714792 0.788544 H\n0.286779 0.643788 0.115731 H\n0.241988 0.559861 0.847582 H\n0.632411 0.119943 0.495157 H\n0.205544 0.825791 0.324939 H\n0.344100 0.578443 0.019842 H\n0.745756 0.214792 0.788544 H\n0.383727 0.028809 0.842362 H\n0.655900 0.421557 0.980158 H\n0.231483 0.845752 0.828405 H\n0.582212 0.566069 0.065332 H\n0.245756 0.285208 0.211456 H\n0.556922 0.651616 0.948485 H\n0.522657 0.997515 0.712332 H\n0.731483 0.654248 0.171595 H\n0.056922 0.848384 0.051515 H\n0.705544 0.674209 0.675061 H\n0.894307 0.677058 0.059964 H\n0.278727 0.389865 0.694488 H\n0.213221 0.143788 0.115731 H\n0.342406 0.123209 0.922422 H\n0.019862 0.392663 0.007691 H\n0.639915 0.129320 0.943909 H\n0.139915 0.370680 0.056091 H\n0.892184 0.513011 0.810976 H\n0.607816 0.013011 0.810976 H\n0.616273 0.971191 0.157638 H\n0.631891 0.698735 0.043386 H\n0.883727 0.471191 0.157638 H\n0.813125 0.704206 0.258966 H\n0.117207 0.238591 0.510295 H\n0.632311 0.466159 0.848403 H\n0.245561 0.194179 0.327667 H\n0.759447 0.385335 0.390482 H\n0.480138 0.892663 0.007691 H\n0.515546 0.174634 0.510743 H\n0.740553 0.885335 0.390482 H\n0.868109 0.198735 0.043386 H\n0.268517 0.345752 0.828405 H\n0.613644 0.906155 0.398327 H\n0.980138 0.607337 0.992309 H\n0.477343 0.002485 0.287668 H\n0.116273 0.528809 0.842362 H\n0.107816 0.486989 0.189024 H\n0.657594 0.876791 0.077578 H\n0.186875 0.295794 0.741034 H\n0.519862 0.107337 0.992309 H\n0.132311 0.033841 0.151597 H\n0.852373 0.473216 0.693045 H\n0.394307 0.822942 0.940036 H\n0.794456 0.174209 0.675061 H\n0.221273 0.889865 0.694488 H\n0.867589 0.619943 0.495157 H\n0.745561 0.305821 0.672333 H\n0.665262 0.780375 0.451314 H\n0.443078 0.348384 0.051515 H\n0.844100 0.921557 0.980158 H\n0.484454 0.825366 0.489257 H\n0.352373 0.026784 0.306955 H\n0.082212 0.933931 0.934668 H\n0.917788 0.066069 0.065332 H\n0.417788 0.433931 0.934668 H\n0.015546 0.325366 0.489257 H\n0.132411 0.380057 0.504843 H\n0.157594 0.623209 0.922422 H\n0.943078 0.151616 0.948485 H\n0.647627 0.973216 0.693045 H\n0.617207 0.261409 0.489705 H\n0.713221 0.356212 0.884269 H\n0.758012 0.440139 0.152418 H\n0.368109 0.301265 0.956614 H\n0.867689 0.966159 0.848403 H\n0.592622 0.182977 0.528812 C\n0.262267 0.320109 0.752244 C\n0.354220 0.605620 0.095374 C\n0.092622 0.317023 0.471188 C\n0.419832 0.834915 0.017126 C\n0.263984 0.779144 0.294981 C\n0.236016 0.279144 0.294981 C\n0.931896 0.149788 0.031607 C\n0.169393 0.653685 0.612900 C\n0.736016 0.220856 0.705019 C\n0.737733 0.679891 0.247756 C\n0.403855 0.974886 0.272286 C\n0.331606 0.093953 0.848218 C\n0.580168 0.165085 0.982874 C\n0.237733 0.820109 0.752244 C\n0.831606 0.406047 0.151782 C\n0.407378 0.817023 0.471188 C\n0.919832 0.665085 0.982874 C\n0.596145 0.025114 0.727714 C\n0.830607 0.346315 0.387100 C\n0.854220 0.894380 0.904626 C\n0.763984 0.720856 0.705019 C\n0.096145 0.474886 0.272286 C\n0.762267 0.179891 0.247756 C\n0.068104 0.850212 0.968393 C\n0.903855 0.525114 0.727714 C\n0.669393 0.846315 0.387100 C\n0.145780 0.105620 0.095374 C\n0.907378 0.682977 0.528812 C\n0.330607 0.153685 0.612900 C\n0.645780 0.394380 0.904626 C\n0.431896 0.350212 0.968393 C\n0.080168 0.334915 0.017126 C\n0.568104 0.649788 0.031607 C\n0.668394 0.906047 0.151782 C\n0.168394 0.593953 0.848218 C\n0.858792 0.023605 0.515761 Br\n0.358792 0.476395 0.484239 Br\n0.141208 0.976395 0.484239 Br\n0.455592 0.621097 0.752101 Br\n0.544408 0.378903 0.247899 Br\n0.955592 0.878903 0.247899 Br\n0.044408 0.121097 0.752101 Br\n0.641208 0.523605 0.515761 Br\n",
"nsites": 172,
"nelements": 6,
"elements": [
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"Si",
"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-Cd-H-P-Si",
"density": 1.538544389200465,
"density_atomic": 0.07621265438514395,
"volume": 2256.8430582510687,
"volume_molar": 7.901759633730706,
"formula_full": "Cd4 Si12 P4 H108 C36 Br8",
"formula_reduced": "CdSi3PH27C9Br2",
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"energy": -852.8962813300001,
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"updated_at": "2021-11-28T01:36:51.727000Z",
"spacegroup": 14
},
{
"id": "mp-17158",
"created_at": "2022-09-04T14:45:02.515925Z",
"structure_string": "Ta12 Co12 C4\n1.0\n0.000000 5.653907 5.653907\n5.653907 0.000000 5.653907\n5.653907 5.653907 0.000000\nTa Co C\n12 12 4\ndirect\n0.198358 0.801642 0.198358 Ta\n0.801642 0.198358 0.801642 Ta\n0.051642 0.448358 0.051642 Ta\n0.051642 0.448358 0.448358 Ta\n0.448358 0.051642 0.051642 Ta\n0.448358 0.051642 0.448358 Ta\n0.801642 0.801642 0.198358 Ta\n0.051642 0.051642 0.448358 Ta\n0.198358 0.198358 0.801642 Ta\n0.198358 0.801642 0.801642 Ta\n0.448358 0.448358 0.051642 Ta\n0.801642 0.198358 0.198358 Ta\n0.625000 0.625000 0.625000 Co\n0.828800 0.828800 0.513600 Co\n0.513600 0.828800 0.828800 Co\n0.421200 0.736400 0.421200 Co\n0.736400 0.421200 0.421200 Co\n0.421200 0.421200 0.421200 Co\n0.421200 0.421200 0.736400 Co\n0.828800 0.513600 0.828800 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.828800 0.828800 0.828800 Co\n0.125000 0.125000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n",
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},
{
"id": "mp-1102105",
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"structure_string": "U4 Co6 Si2\n1.0\n5.129142 0.000000 0.000000\n-2.564571 4.441967 0.000000\n0.000000 0.000000 7.507935\nU Co Si\n4 6 2\ndirect\n0.333333 0.666667 0.429151 U\n0.666667 0.333333 0.570849 U\n0.666667 0.333333 0.929151 U\n0.333333 0.666667 0.070849 U\n0.833100 0.166900 0.250000 Co\n0.833100 0.666200 0.250000 Co\n0.333800 0.166900 0.250000 Co\n0.166900 0.833100 0.750000 Co\n0.166900 0.333800 0.750000 Co\n0.666200 0.833100 0.750000 Co\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n",
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{
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"structure_string": "Cs4 Er4 P8 O28\n1.0\n10.969539 0.000000 0.000000\n0.000000 8.002110 0.000000\n0.000000 2.206878 8.583376\nCs Er P O\n4 4 8 28\ndirect\n0.807261 0.301482 0.051257 Cs\n0.307261 0.698518 0.448743 Cs\n0.192739 0.698518 0.948743 Cs\n0.692739 0.301482 0.551257 Cs\n0.099672 0.263424 0.753693 Er\n0.599672 0.736576 0.746307 Er\n0.900328 0.736576 0.246307 Er\n0.400328 0.263424 0.253693 Er\n0.904194 0.631926 0.677392 P\n0.404194 0.368074 0.822608 P\n0.095806 0.368074 0.322608 P\n0.595806 0.631926 0.177392 P\n0.369474 0.073594 0.682165 P\n0.869474 0.926406 0.817835 P\n0.630526 0.926406 0.317835 P\n0.130526 0.073594 0.182165 P\n0.998209 0.504238 0.770330 O\n0.498209 0.495762 0.729670 O\n0.001791 0.495762 0.229670 O\n0.501791 0.504238 0.270330 O\n0.085104 0.346978 0.497735 O\n0.585104 0.653022 0.002265 O\n0.914896 0.653022 0.502265 O\n0.414896 0.346978 0.997735 O\n0.234210 0.062103 0.726595 O\n0.734210 0.937897 0.773405 O\n0.765790 0.937897 0.273405 O\n0.265790 0.062103 0.226595 O\n0.274386 0.413634 0.760384 O\n0.774386 0.586366 0.739616 O\n0.725614 0.586366 0.239616 O\n0.225614 0.413634 0.260384 O\n0.929439 0.105182 0.773492 O\n0.429439 0.894818 0.726508 O\n0.070561 0.894818 0.226508 O\n0.570561 0.105182 0.273492 O\n0.938802 0.819989 0.706711 O\n0.438802 0.180011 0.793289 O\n0.061198 0.180011 0.293289 O\n0.561198 0.819989 0.206711 O\n0.105680 0.173162 0.014067 O\n0.605680 0.826838 0.485933 O\n0.894320 0.826838 0.985933 O\n0.394320 0.173162 0.514067 O\n",
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"formula_full": "Cs4 Er4 P8 O28",
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{
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