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{
"id": "mp-653887",
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"structure_string": "Co16 Pb4 C64 O64\n1.0\n12.259469 0.000000 0.000000\n0.000000 12.344848 0.000000\n0.000000 0.000000 17.287411\nCo Pb C O\n16 4 64 64\ndirect\n0.232734 0.933024 0.010191 Co\n0.937121 0.268189 0.177458 Co\n0.732734 0.433024 0.989809 Co\n0.437121 0.768189 0.822542 Co\n0.937121 0.231811 0.677458 Co\n0.767266 0.066976 0.989809 Co\n0.562879 0.268189 0.677458 Co\n0.267266 0.933024 0.510191 Co\n0.267266 0.566976 0.010191 Co\n0.062879 0.768189 0.322542 Co\n0.437121 0.731811 0.322542 Co\n0.562879 0.231811 0.177458 Co\n0.732734 0.066976 0.489809 Co\n0.767266 0.433024 0.489809 Co\n0.232734 0.566976 0.510191 Co\n0.062879 0.731811 0.822542 Co\n0.750000 0.250000 0.584509 Pb\n0.750000 0.250000 0.084509 Pb\n0.250000 0.750000 0.915491 Pb\n0.250000 0.750000 0.415491 Pb\n0.277612 0.495339 0.426523 C\n0.282429 0.048702 0.568278 C\n0.833426 0.370334 0.930846 C\n0.646526 0.352559 0.735864 C\n0.446209 0.277811 0.736818 C\n0.404860 0.609685 0.019302 C\n0.777612 0.504661 0.073477 C\n0.932130 0.375558 0.680938 C\n0.146526 0.852559 0.264136 C\n0.722388 0.995339 0.073477 C\n0.567870 0.375558 0.180938 C\n0.666574 0.370334 0.430846 C\n0.222388 0.495339 0.926523 C\n0.567870 0.124442 0.680938 C\n0.646526 0.147441 0.235864 C\n0.782429 0.951298 0.931722 C\n0.053791 0.222189 0.736818 C\n0.333426 0.870334 0.069154 C\n0.333426 0.629666 0.569154 C\n0.853474 0.147441 0.735864 C\n0.067870 0.624442 0.319062 C\n0.595140 0.109685 0.480698 C\n0.404860 0.890315 0.519302 C\n0.995420 0.329358 0.094472 C\n0.995420 0.170642 0.594472 C\n0.004580 0.670643 0.905528 C\n0.432130 0.875558 0.319062 C\n0.932130 0.124442 0.180938 C\n0.504580 0.329358 0.594472 C\n0.146526 0.647441 0.764136 C\n0.004580 0.829357 0.405528 C\n0.166574 0.629666 0.069154 C\n0.222388 0.004661 0.426523 C\n0.166574 0.870334 0.569154 C\n0.053791 0.277811 0.236818 C\n0.282429 0.451298 0.068278 C\n0.946209 0.722189 0.763182 C\n0.432130 0.624442 0.819062 C\n0.853474 0.352559 0.235864 C\n0.504580 0.170642 0.094472 C\n0.217571 0.451298 0.568278 C\n0.717571 0.548702 0.931722 C\n0.904860 0.390315 0.480698 C\n0.782429 0.548702 0.431722 C\n0.353474 0.647441 0.264136 C\n0.553791 0.777811 0.763182 C\n0.277612 0.004661 0.926523 C\n0.495420 0.829357 0.905528 C\n0.717571 0.951298 0.431722 C\n0.904860 0.109685 0.980698 C\n0.946209 0.777811 0.263182 C\n0.722388 0.504661 0.573477 C\n0.095140 0.890315 0.019302 C\n0.095140 0.609685 0.519302 C\n0.067870 0.875558 0.819062 C\n0.553791 0.722189 0.263182 C\n0.446209 0.222189 0.236818 C\n0.777612 0.995339 0.573477 C\n0.666574 0.129666 0.930846 C\n0.833426 0.129666 0.430846 C\n0.217571 0.048702 0.068278 C\n0.495420 0.670643 0.405528 C\n0.353474 0.852559 0.764136 C\n0.595140 0.390315 0.980698 C\n0.869909 0.784537 0.224451 O\n0.130091 0.284537 0.275549 O\n0.630091 0.715463 0.224451 O\n0.305400 0.589675 0.223576 O\n0.194042 0.057844 0.375083 O\n0.059939 0.969118 0.815173 O\n0.940061 0.030882 0.184827 O\n0.194042 0.442156 0.875083 O\n0.206550 0.124830 0.106453 O\n0.559939 0.030882 0.684827 O\n0.399010 0.838038 0.111659 O\n0.100990 0.661962 0.111659 O\n0.369909 0.284537 0.775549 O\n0.899010 0.338038 0.888341 O\n0.460609 0.127903 0.043450 O\n0.206550 0.375170 0.606453 O\n0.539391 0.872097 0.956550 O\n0.460609 0.372097 0.543450 O\n0.694042 0.942156 0.124917 O\n0.805958 0.557844 0.124917 O\n0.495792 0.868604 0.529983 O\n0.793450 0.624830 0.393547 O\n0.899010 0.161962 0.388341 O\n0.293450 0.375170 0.106453 O\n0.793450 0.875170 0.893547 O\n0.694042 0.557844 0.624917 O\n0.940061 0.469118 0.684827 O\n0.504208 0.368604 0.970017 O\n0.004208 0.631396 0.529983 O\n0.495792 0.631396 0.029983 O\n0.805400 0.410325 0.276424 O\n0.059939 0.530882 0.315173 O\n0.559939 0.469118 0.184827 O\n0.004208 0.868604 0.029983 O\n0.805958 0.942156 0.624917 O\n0.305958 0.442156 0.375083 O\n0.440061 0.530882 0.815173 O\n0.100990 0.838038 0.611659 O\n0.706550 0.875170 0.393547 O\n0.440061 0.969118 0.315173 O\n0.293450 0.124830 0.606453 O\n0.600990 0.338038 0.388341 O\n0.130091 0.215463 0.775549 O\n0.630091 0.784537 0.724451 O\n0.869909 0.715463 0.724451 O\n0.039391 0.127903 0.543450 O\n0.194600 0.589675 0.723576 O\n0.694600 0.410325 0.776424 O\n0.039391 0.372097 0.043450 O\n0.805400 0.089675 0.776424 O\n0.706550 0.624830 0.893547 O\n0.995792 0.368604 0.470017 O\n0.600990 0.161962 0.888341 O\n0.960609 0.627903 0.956550 O\n0.960609 0.872097 0.456550 O\n0.194600 0.910325 0.223576 O\n0.995792 0.131396 0.970017 O\n0.399010 0.661962 0.611659 O\n0.305958 0.057844 0.875083 O\n0.369909 0.215463 0.275549 O\n0.305400 0.910325 0.723576 O\n0.694600 0.089675 0.276424 O\n0.504208 0.131396 0.470017 O\n0.539391 0.627903 0.456550 O\n",
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"elements": [
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],
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"density_atomic": 0.0565684594281165,
"volume": 2616.298932235705,
"volume_molar": 10.645757054162917,
"formula_full": "Co16 Pb4 C64 O64",
"formula_reduced": "Co4Pb(CO)16",
"formula_anonymous": "AB4C16D16",
"energy": -1153.96182781,
"energy_per_atom": -7.7970393770945945,
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"updated_at": "2021-11-28T01:35:57.153000Z",
"spacegroup": 56
},
{
"id": "mp-1522440",
"created_at": "2022-09-04T14:43:11.446070Z",
"structure_string": "Sr1 Ca1 Hf1 V1 O6\n1.0\n0.000000 -3.994570 -3.994570\n3.994570 0.000000 -3.994570\n3.994570 -3.994570 0.000000\nSr Ca Hf V O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 V\n0.742910 0.257090 0.257090 O\n0.257090 0.742910 0.742910 O\n0.742910 0.257090 0.742910 O\n0.257090 0.742910 0.257090 O\n0.742910 0.742910 0.257090 O\n0.257090 0.257090 0.742910 O\n",
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],
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"density": 5.902389702182313,
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"volume": 127.47942731739398,
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"formula_full": "Sr1 Ca1 Hf1 V1 O6",
"formula_reduced": "SrCaHfVO6",
"formula_anonymous": "ABCDE6",
"energy": -85.07585594,
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"updated_at": "2021-11-28T01:36:02.468000Z",
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},
{
"id": "mp-1180397",
"created_at": "2022-09-04T14:43:11.456389Z",
"structure_string": "Mo4 N4 O14\n1.0\n7.926509 0.000000 0.000000\n-2.588137 -8.017191 0.000000\n-3.873720 0.096075 -7.593603\nMo N O\n4 4 14\ndirect\n0.201664 0.261779 0.066683 Mo\n0.798336 0.738221 0.933317 Mo\n0.247526 0.886147 0.312814 Mo\n0.752474 0.113853 0.687186 Mo\n0.760303 0.614312 0.447975 N\n0.239697 0.385688 0.552025 N\n0.770268 0.272544 0.149512 N\n0.229732 0.727456 0.850488 N\n0.196454 0.100448 0.246215 O\n0.803546 0.899552 0.753785 O\n0.320320 0.210953 0.963357 O\n0.679680 0.789047 0.036643 O\n0.328112 0.459430 0.154594 O\n0.671888 0.540570 0.845406 O\n0.193986 0.788367 0.481044 O\n0.806014 0.211633 0.518956 O\n0.932909 0.244374 0.895931 O\n0.067091 0.755626 0.104069 O\n0.882351 0.403520 0.194148 O\n0.117649 0.596480 0.805852 O\n0.486651 0.892840 0.362733 O\n0.513349 0.107160 0.637267 O\n",
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"elements": [
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],
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"volume": 482.5608395739305,
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"formula_full": "Mo4 N4 O14",
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"spacegroup": 2
},
{
"id": "mp-1184560",
"created_at": "2022-09-04T14:43:11.486621Z",
"structure_string": "Hf1 Zn1 Pd2\n1.0\n0.000000 3.204339 3.204339\n3.204339 0.000000 3.204339\n3.204339 3.204339 0.000000\nHf Zn Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"formula_full": "Hf1 Zn1 Pd2",
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"spacegroup": 225
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{
"id": "mp-568873",
"created_at": "2022-09-04T14:43:11.486920Z",
"structure_string": "Ga2 Si4 As2 H48 C16\n1.0\n9.387888 0.000000 0.000000\n4.177194 8.852212 0.000000\n1.562658 1.646345 9.765976\nGa Si As H C\n2 4 2 48 16\ndirect\n0.468167 0.354774 0.427175 Ga\n0.531833 0.645226 0.572825 Ga\n0.326029 0.357828 0.833704 Si\n0.228140 0.814592 0.263774 Si\n0.771860 0.185408 0.736226 Si\n0.673971 0.642172 0.166296 Si\n0.525302 0.379981 0.661454 As\n0.474698 0.620019 0.338546 As\n0.708982 0.676452 0.912405 H\n0.375346 0.807762 0.760681 H\n0.829786 0.333403 0.879801 H\n0.954362 0.470343 0.118926 H\n0.840347 0.538495 0.524424 H\n0.807023 0.821546 0.103593 H\n0.060399 0.867292 0.074943 H\n0.906923 0.167962 0.500454 H\n0.263247 0.033973 0.322622 H\n0.352437 0.925433 0.596721 H\n0.507459 0.773251 0.965590 H\n0.170214 0.666597 0.120199 H\n0.098846 0.558318 0.702659 H\n0.192977 0.178454 0.896407 H\n0.221459 0.380489 0.322584 H\n0.778541 0.619511 0.677416 H\n0.737444 0.218105 0.983828 H\n0.879488 0.901628 0.799790 H\n0.755476 0.740594 0.515547 H\n0.159653 0.461505 0.475576 H\n0.061627 0.699271 0.424468 H\n0.325017 0.016665 0.147889 H\n0.291018 0.323548 0.087595 H\n0.938373 0.300729 0.575532 H\n0.250038 0.198416 0.718151 H\n0.393106 0.079922 0.837004 H\n0.760243 0.186687 0.348458 H\n0.045638 0.529657 0.881074 H\n0.624654 0.192238 0.239319 H\n0.749962 0.801584 0.281849 H\n0.244524 0.259406 0.484453 H\n0.939601 0.132708 0.925057 H\n0.409250 0.428866 0.026335 H\n0.093077 0.832038 0.499546 H\n0.647563 0.074567 0.403279 H\n0.606894 0.920078 0.162996 H\n0.239757 0.813313 0.651542 H\n0.492541 0.226749 0.034410 H\n0.044669 0.100859 0.627674 H\n0.841026 0.360996 0.185060 H\n0.955331 0.899141 0.372326 H\n0.262556 0.781895 0.016172 H\n0.590750 0.571134 0.973665 H\n0.901154 0.441682 0.297341 H\n0.736753 0.966027 0.677378 H\n0.158974 0.639004 0.814940 H\n0.120512 0.098372 0.200210 H\n0.674983 0.983335 0.852111 H\n0.287504 0.187648 0.819688 C\n0.250480 0.366664 0.428156 C\n0.355397 0.814918 0.653754 C\n0.712496 0.812352 0.180312 C\n0.176968 0.778443 0.103530 C\n0.859506 0.461596 0.195551 C\n0.613799 0.667643 0.988588 C\n0.386201 0.332357 0.011412 C\n0.644603 0.185082 0.346246 C\n0.929374 0.189844 0.596308 C\n0.235880 0.008469 0.230582 C\n0.140494 0.538404 0.804449 C\n0.749520 0.633336 0.571844 C\n0.823032 0.221557 0.896470 C\n0.764120 0.991531 0.769418 C\n0.070626 0.810156 0.403692 C\n",
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],
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"volume": 811.5875170916327,
"volume_molar": 6.788186481923218,
"formula_full": "Ga2 Si4 As2 H48 C16",
"formula_reduced": "GaSi2As(H3C)8",
"formula_anonymous": "ABC2D8E24",
"energy": -361.36825975,
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"updated_at": "2021-11-28T01:36:00.487000Z",
"spacegroup": 2
},
{
"id": "mp-1522463",
"created_at": "2022-09-04T14:43:11.561287Z",
"structure_string": "Ba1 Sr1 Ca1 Se1 O6\n1.0\n0.000000 -4.107215 -4.107215\n4.107215 0.000000 -4.107215\n4.107215 -4.107215 -0.000000\nBa Sr Ca Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Se\n0.723526 0.276474 0.276474 O\n0.276474 0.723526 0.723526 O\n0.723526 0.276474 0.723526 O\n0.276474 0.723526 0.276474 O\n0.723526 0.723526 0.276474 O\n0.276474 0.276474 0.723526 O\n",
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"formula_full": "Ba1 Sr1 Ca1 Se1 O6",
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{
"id": "mp-1222706",
"created_at": "2022-09-04T14:43:11.562241Z",
"structure_string": "La1 Zn1 Ag1 As2\n1.0\n2.187901 -3.789556 0.000000\n2.187901 3.789556 0.000000\n0.000000 0.000000 7.028565\nLa Zn Ag As\n1 1 1 2\ndirect\n0.333333 0.666667 0.986271 La\n0.000000 0.000000 0.375445 Zn\n0.666667 0.333333 0.637961 Ag\n0.666667 0.333333 0.249891 As\n0.000000 0.000000 0.750432 As\n",
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{
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