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{
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{
"id": "mp-1274025",
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"structure_string": "Fe4 P4 H24 N4 O20\n1.0\n5.711465 -0.002545 4.828115\n-0.013019 9.012078 4.838565\n-5.734017 -0.000234 4.854232\nFe P H N O\n4 4 24 4 20\ndirect\n0.994054 0.018655 0.493747 Fe\n0.012809 0.981266 0.012364 Fe\n0.491672 0.024361 0.989589 Fe\n0.515735 0.975633 0.513563 Fe\n0.885389 0.802750 0.386603 P\n0.387219 0.805541 0.885760 P\n0.192423 0.194317 0.191447 P\n0.688105 0.197216 0.689548 P\n0.381271 0.543157 0.884875 H\n0.883165 0.541875 0.385935 H\n0.924332 0.456816 0.927987 H\n0.425071 0.458158 0.427827 H\n0.200432 0.546094 0.703854 H\n0.700981 0.547065 0.204694 H\n0.248053 0.452889 0.251846 H\n0.746408 0.453914 0.749913 H\n0.430766 0.415636 0.778682 H\n0.930024 0.414778 0.278858 H\n0.284423 0.409784 0.929654 H\n0.783102 0.410614 0.429974 H\n0.193981 0.589444 0.340608 H\n0.694424 0.590216 0.839558 H\n0.846608 0.584328 0.694374 H\n0.345094 0.585160 0.193680 H\n0.259282 0.192571 0.619079 H\n0.762100 0.186636 0.126693 H\n0.119348 0.193215 0.751827 H\n0.623970 0.188244 0.262429 H\n0.312245 0.806789 0.444825 H\n0.812066 0.812097 0.949875 H\n0.949283 0.813563 0.813163 H\n0.451286 0.807554 0.311168 H\n0.324706 0.478107 0.824963 N\n0.824731 0.477893 0.325273 N\n0.802855 0.521880 0.803117 N\n0.302746 0.522098 0.303228 N\n0.214431 0.837921 0.714949 O\n0.716456 0.833316 0.214582 O\n0.051891 0.162053 0.052913 O\n0.549860 0.166432 0.548198 O\n0.993133 0.632210 0.501452 O\n0.489564 0.634805 0.000326 O\n0.124662 0.365022 0.135216 O\n0.625599 0.367823 0.633347 O\n0.243069 0.206484 0.740536 O\n0.750122 0.197132 0.250984 O\n0.947274 0.803097 0.947816 O\n0.449116 0.793727 0.446559 O\n0.034496 0.872586 0.316764 O\n0.537772 0.871994 0.813660 O\n0.810303 0.877902 0.529698 O\n0.317129 0.883754 0.027043 O\n0.687566 0.122633 0.907691 O\n0.200364 0.116205 0.410886 O\n0.409409 0.127470 0.186214 O\n0.907026 0.127120 0.689989 O\n",
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"formula_full": "Fe4 P4 H24 N4 O20",
"formula_reduced": "FePH6NO5",
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"energy": -353.66252199,
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"updated_at": "2021-11-28T01:34:26.698000Z",
"spacegroup": 9
},
{
"id": "mp-1289222",
"created_at": "2022-09-04T14:39:07.786733Z",
"structure_string": "Mg4 Fe2 Ir2 O12\n1.0\n5.140021 0.000019 -0.019152\n0.000022 5.321160 0.000435\n-0.013280 0.000620 7.583000\nMg Fe Ir O\n4 2 2 12\ndirect\n0.010914 0.940206 0.247814 Mg\n0.489066 0.440194 0.252213 Mg\n0.510933 0.559805 0.747787 Mg\n0.989086 0.059793 0.752186 Mg\n0.000002 0.500006 0.999993 Fe\n0.500003 0.000002 0.500005 Fe\n0.999999 0.499999 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.134338 0.430446 0.745620 O\n0.182226 0.184908 0.069855 O\n0.176944 0.188521 0.427291 O\n0.323077 0.688567 0.072702 O\n0.317756 0.684919 0.430157 O\n0.365678 0.930462 0.754394 O\n0.634322 0.069537 0.245606 O\n0.682243 0.315081 0.569843 O\n0.676922 0.311433 0.927298 O\n0.817774 0.815090 0.930145 O\n0.823056 0.811478 0.572710 O\n0.865661 0.569553 0.254379 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.287755064700875,
"density_atomic": 0.0964318648435096,
"volume": 207.4003238707056,
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"formula_full": "Mg4 Fe2 Ir2 O12",
"formula_reduced": "Mg2FeIrO6",
"formula_anonymous": "ABC2D6",
"energy": -140.46338608000002,
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"spacegroup": 14
},
{
"id": "mp-1566",
"created_at": "2022-09-04T14:39:07.972403Z",
"structure_string": "Sm1 Fe5\n1.0\n5.088748 0.000000 0.000000\n-2.544374 4.406985 0.000000\n0.000000 0.000000 3.944794\nSm Fe\n1 5\ndirect\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.000000 Fe\n0.666667 0.333333 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n",
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"density": 8.063458590704933,
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"formula_full": "Sm1 Fe5",
"formula_reduced": "SmFe5",
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"energy": -47.02965178,
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"updated_at": "2021-11-28T01:34:44.070000Z",
"spacegroup": 191
},
{
"id": "mp-3071",
"created_at": "2022-09-04T14:39:07.818844Z",
"structure_string": "Nd3 Ni13 B2\n1.0\n2.511561 -4.350152 0.000000\n2.511561 4.350152 0.000000\n0.000000 0.000000 10.920912\nNd Ni B\n3 13 2\ndirect\n0.000000 0.000000 0.671893 Nd\n0.000000 0.000000 0.328107 Nd\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.867367 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.333333 0.666667 0.319184 Ni\n0.666667 0.333333 0.319184 Ni\n0.666667 0.333333 0.680816 Ni\n0.333333 0.666667 0.680816 Ni\n0.500000 0.000000 0.132633 Ni\n0.500000 0.500000 0.132633 Ni\n0.000000 0.500000 0.132633 Ni\n0.500000 0.000000 0.867367 Ni\n0.500000 0.500000 0.867367 Ni\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Ni",
"B"
],
"chemical_system": "B-Nd-Ni",
"density": 8.470944649305313,
"density_atomic": 0.07542849442725108,
"volume": 238.6366072487441,
"volume_molar": 7.983906885226518,
"formula_full": "Nd3 Ni13 B2",
"formula_reduced": "Nd3Ni13B2",
"formula_anonymous": "A2B3C13",
"energy": -109.40537154,
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"updated_at": "2021-11-28T01:34:30.081000Z",
"spacegroup": 191
},
{
"id": "mp-1238872",
"created_at": "2022-09-04T14:39:15.625335Z",
"structure_string": "Cu1 Cl2\n1.0\n6.662224 -1.768523 0.000000\n6.662224 1.768523 0.000000\n6.192760 0.000000 3.026983\nCu Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.734732 0.734732 0.734732 Cl\n0.265268 0.265268 0.265268 Cl\n",
"nsites": 3,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Cu",
"density": 3.1300151801702505,
"density_atomic": 0.04205826317742233,
"volume": 71.32962165709345,
"volume_molar": 14.318567399218708,
"formula_full": "Cu1 Cl2",
"formula_reduced": "CuCl2",
"formula_anonymous": "AB2",
"energy": -10.28677136,
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"updated_at": "2021-11-28T01:34:26.728000Z",
"spacegroup": 166
},
{
"id": "mp-849422",
"created_at": "2022-09-04T14:39:07.655761Z",
"structure_string": "Li4 Cr3 Co3 W2 O16\n1.0\n2.975783 5.142443 0.000000\n-2.975783 5.142443 0.000000\n0.000000 0.082612 9.673368\nLi Cr Co W O\n4 3 3 2 16\ndirect\n0.670841 0.670841 0.090938 Li\n0.997165 0.997165 0.013444 Li\n0.997326 0.997326 0.506692 Li\n0.335122 0.335122 0.596593 Li\n0.336279 0.831245 0.786932 Cr\n0.831245 0.336279 0.786932 Cr\n0.172013 0.172013 0.286019 Cr\n0.827927 0.827927 0.786243 Co\n0.175413 0.657898 0.285567 Co\n0.657898 0.175413 0.285567 Co\n0.669404 0.669404 0.512814 W\n0.333077 0.333077 0.013396 W\n0.348969 0.841336 0.416287 O\n0.520819 0.520819 0.658024 O\n0.668648 0.668648 0.887727 O\n0.994817 0.994817 0.694511 O\n0.999780 0.999780 0.201116 O\n0.841336 0.348969 0.416287 O\n0.526984 0.957869 0.662725 O\n0.957869 0.526984 0.662725 O\n0.167400 0.167400 0.902503 O\n0.828417 0.828417 0.421100 O\n0.038163 0.466292 0.145366 O\n0.466292 0.038163 0.145366 O\n0.334298 0.334298 0.391085 O\n0.157375 0.660146 0.903421 O\n0.482962 0.482962 0.129350 O\n0.660146 0.157375 0.903421 O\n",
"nsites": 28,
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"elements": [
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"Cr",
"Co",
"W",
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],
"chemical_system": "Co-Cr-Li-O-W",
"density": 5.520314759964321,
"density_atomic": 0.09457570359667052,
"volume": 296.0591244386547,
"volume_molar": 6.367534716614053,
"formula_full": "Li4 Cr3 Co3 W2 O16",
"formula_reduced": "Li4Cr3Co3(WO8)2",
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"energy": -221.1714214,
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"updated_at": "2021-11-28T01:34:30.868000Z",
"spacegroup": 8
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{
"id": "mp-20354",
"created_at": "2022-09-04T14:39:06.861225Z",
"structure_string": "Mg2 Mn2 Ge2\n1.0\n3.900794 0.000000 0.000000\n0.000000 3.900794 0.000000\n0.000000 0.000000 6.556196\nMg Mn Ge\n2 2 2\ndirect\n0.000000 0.500000 0.168037 Mg\n0.500000 0.000000 0.831963 Mg\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.261688 Ge\n0.000000 0.500000 0.738312 Ge\n",
"nsites": 6,
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],
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"volume": 99.76034912632917,
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"formula_full": "Mg2 Mn2 Ge2",
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"energy": -31.97959429,
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},
{
"id": "mp-1212440",
"created_at": "2022-09-04T14:39:07.873651Z",
"structure_string": "Ho6 Co16 Sn8\n1.0\n0.000000 0.000000 -7.568300\n-4.404756 -7.629262 0.000000\n-4.404756 7.629262 0.000000\nHo Co Sn\n6 16 8\ndirect\n0.784884 0.475287 0.950574 Ho\n0.784884 0.475287 0.524713 Ho\n0.284884 0.524713 0.049426 Ho\n0.784884 0.049426 0.524713 Ho\n0.284884 0.524713 0.475287 Ho\n0.284884 0.950574 0.475287 Ho\n0.628429 0.666667 0.333333 Co\n0.128429 0.333333 0.666667 Co\n0.754962 0.099007 0.198014 Co\n0.754962 0.099007 0.900993 Co\n0.254962 0.900993 0.801986 Co\n0.754962 0.801986 0.900993 Co\n0.254962 0.900993 0.099007 Co\n0.254962 0.198014 0.099007 Co\n0.941304 0.839603 0.679206 Co\n0.941304 0.839603 0.160397 Co\n0.441304 0.160397 0.320794 Co\n0.941304 0.320794 0.160397 Co\n0.441304 0.160397 0.839603 Co\n0.441304 0.679206 0.839603 Co\n0.996572 0.000000 0.000000 Co\n0.496572 0.000000 0.000000 Co\n0.978686 0.666667 0.333333 Sn\n0.478686 0.333333 0.666667 Sn\n0.572654 0.829053 0.658106 Sn\n0.572654 0.829053 0.170947 Sn\n0.072654 0.170947 0.341894 Sn\n0.572654 0.341894 0.170947 Sn\n0.072654 0.170947 0.829053 Sn\n0.072654 0.658106 0.829053 Sn\n",
"nsites": 30,
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"elements": [
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],
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"density": 9.408912784571525,
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"volume": 508.6660116831518,
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"formula_full": "Ho6 Co16 Sn8",
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"energy": -182.28551924,
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"spacegroup": 186
},
{
"id": "mp-1200481",
"created_at": "2022-09-04T14:39:06.863318Z",
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0.122963 H\n0.087079 0.084982 0.877037 H\n0.001548 0.951688 0.066608 H\n0.998452 0.048312 0.933392 H\n0.080382 0.037239 0.128442 H\n0.919618 0.962761 0.871558 H\n0.647170 0.059507 0.020739 H\n0.352830 0.940493 0.979261 H\n0.790905 0.020485 0.993967 H\n0.209095 0.979515 0.006033 H\n0.661318 0.923771 0.028292 H\n0.338682 0.076229 0.971708 H\n0.404624 0.994650 0.110637 H\n0.595376 0.005350 0.889363 H\n0.480577 0.887048 0.091919 H\n0.519423 0.112952 0.908081 H\n0.381050 0.877925 0.147247 H\n0.618950 0.122075 0.852753 H\n0.559659 0.163187 0.227620 H\n0.440341 0.836813 0.772380 H\n0.482039 0.020118 0.241611 H\n0.517961 0.979882 0.758389 H\n0.672644 0.104072 0.264826 H\n0.327356 0.895928 0.735174 H\n0.599921 0.826907 0.200196 H\n0.400079 0.173093 0.799804 H\n0.771233 0.872770 0.172311 H\n0.228767 0.127230 0.827689 H\n0.763726 0.932882 0.236513 H\n0.236274 0.067118 0.763487 H\n0.947843 0.661283 0.221489 H\n0.052157 0.338717 0.778511 H\n0.092719 0.760633 0.192836 H\n0.907281 0.239367 0.807164 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{
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{
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}