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{
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{
"id": "mp-1200331",
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"structure_string": "Mg2 B4 H8 C16 N16 O4\n1.0\n-6.239687 6.239687 4.706197\n6.239687 -6.239687 4.706197\n6.239687 6.239687 -4.706197\nMg B H C N O\n2 4 8 16 16 4\ndirect\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.125000 0.659259 0.034259 B\n0.625000 0.090741 0.965741 B\n0.340741 0.375000 0.465741 B\n0.909259 0.875000 0.534259 B\n0.272062 0.184068 0.018266 H\n0.084198 0.565932 0.587994 H\n0.165802 0.253796 0.981734 H\n0.977938 0.496204 0.412006 H\n0.815932 0.834198 0.087994 H\n0.503796 0.915802 0.481734 H\n0.746204 0.727938 0.912006 H\n0.434068 0.022062 0.518266 H\n0.276483 0.643446 0.045249 C\n0.651803 0.106554 0.133037 C\n0.598197 0.231234 0.954751 C\n0.973517 0.518766 0.866963 C\n0.356554 0.401803 0.633037 C\n0.481234 0.348197 0.454751 C\n0.768766 0.723517 0.366963 C\n0.893446 0.026483 0.545249 C\n0.193133 0.851284 0.052245 C\n0.450962 0.898716 0.841849 C\n0.799038 0.140888 0.947755 C\n0.056867 0.609112 0.158151 C\n0.148716 0.200962 0.341849 C\n0.390888 0.549038 0.447755 C\n0.859112 0.806867 0.658151 C\n0.101284 0.943133 0.552245 C\n0.376987 0.619056 0.044066 N\n0.675010 0.130944 0.257931 N\n0.574990 0.332922 0.955934 N\n0.873013 0.417078 0.742069 N\n0.380944 0.425010 0.757931 N\n0.582922 0.324990 0.455934 N\n0.667078 0.623013 0.242069 N\n0.869056 0.126987 0.544066 N\n0.240113 0.989391 0.059001 N\n0.319610 0.760609 0.750722 N\n0.930390 0.181112 0.940999 N\n0.009887 0.568888 0.249278 N\n0.010609 0.069610 0.250722 N\n0.431112 0.680390 0.440999 N\n0.818888 0.759887 0.749278 N\n0.239391 0.990113 0.559001 N\n0.281248 0.281248 0.000000 O\n0.968752 0.468752 0.500000 O\n0.718752 0.718752 0.000000 O\n0.531248 0.031248 0.500000 O\n",
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"formula_full": "Mg2 B4 H8 C16 N16 O4",
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"energy": -375.99344258,
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"spacegroup": 122
},
{
"id": "mp-1235388",
"created_at": "2022-09-04T14:43:14.770909Z",
"structure_string": "Ba2 Li1 Sm1 Co1 Cu2 O7\n1.0\n3.830898 0.000000 0.000000\n0.000000 4.110701 0.000000\n0.000000 0.000000 12.797152\nBa Li Sm Co Cu O\n2 1 1 1 2 7\ndirect\n0.500000 0.500000 0.112645 Ba\n0.500000 0.500000 0.797555 Ba\n0.500000 0.000000 0.265231 Li\n0.500000 0.500000 0.509403 Sm\n0.000000 0.000000 0.978102 Co\n0.000000 0.000000 0.399098 Cu\n0.000000 0.000000 0.637948 Cu\n0.500000 0.000000 0.404148 O\n0.500000 0.000000 0.627035 O\n0.000000 0.000000 0.133136 O\n0.000000 0.000000 0.838566 O\n0.000000 0.500000 0.392474 O\n0.000000 0.500000 0.630270 O\n0.000000 0.500000 0.979946 O\n",
"nsites": 14,
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"elements": [
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"Li",
"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-Li-O-Sm",
"density": 6.014892506747451,
"density_atomic": 0.06947014892207268,
"volume": 201.5254064836443,
"volume_molar": 8.66867403257659,
"formula_full": "Ba2 Li1 Sm1 Co1 Cu2 O7",
"formula_reduced": "Ba2LiSmCoCu2O7",
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"energy": -88.903949,
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"updated_at": "2021-11-28T01:36:05.660000Z",
"spacegroup": 25
},
{
"id": "mp-1197380",
"created_at": "2022-09-04T14:43:22.353129Z",
"structure_string": "Co4 Hg4 H72 Br16 N24 Cl4\n1.0\n8.070594 0.000000 0.000000\n0.000000 12.294108 0.000000\n0.000000 6.958818 16.240615\nCo Hg H Br N Cl\n4 4 72 16 24 4\ndirect\n0.244773 0.738884 0.506604 Co\n0.744773 0.261116 0.993396 Co\n0.755227 0.261116 0.493396 Co\n0.255227 0.738884 0.006604 Co\n0.752005 0.790932 0.252565 Hg\n0.252005 0.209068 0.247435 Hg\n0.247995 0.209068 0.747435 Hg\n0.747995 0.790932 0.752565 Hg\n0.174117 0.812587 0.620252 H\n0.674117 0.187413 0.879748 H\n0.825883 0.187413 0.379748 H\n0.325883 0.812587 0.120252 H\n0.274161 0.917951 0.544251 H\n0.774161 0.082049 0.955749 H\n0.725839 0.082049 0.455749 H\n0.225839 0.917951 0.044251 H\n0.375740 0.805278 0.613816 H\n0.875740 0.194722 0.886184 H\n0.624260 0.194722 0.386184 H\n0.124260 0.805278 0.113816 H\n0.382996 0.536277 0.575420 H\n0.882996 0.463723 0.924580 H\n0.617004 0.463723 0.424580 H\n0.117004 0.536277 0.075420 H\n0.418675 0.611991 0.633097 H\n0.918675 0.388009 0.866903 H\n0.581325 0.388009 0.366903 H\n0.081325 0.611991 0.133097 H\n0.528834 0.637972 0.548771 H\n0.028834 0.362028 0.951229 H\n0.471166 0.362028 0.451229 H\n0.971166 0.637972 0.048771 H\n0.965111 0.847844 0.469894 H\n0.465111 0.152156 0.030106 H\n0.034889 0.152156 0.530106 H\n0.534889 0.847844 0.969894 H\n0.052179 0.852788 0.384234 H\n0.552179 0.147212 0.115766 H\n0.947821 0.147212 0.615766 H\n0.447821 0.852788 0.884234 H\n0.116926 0.941923 0.427055 H\n0.616926 0.058077 0.072945 H\n0.883074 0.058077 0.572945 H\n0.383074 0.941923 0.927055 H\n0.405791 0.926325 0.421359 H\n0.905791 0.073675 0.078641 H\n0.594209 0.073675 0.578641 H\n0.094209 0.926325 0.921359 H\n0.428410 0.832303 0.377335 H\n0.928410 0.167697 0.122665 H\n0.571590 0.167697 0.622665 H\n0.071590 0.832303 0.877335 H\n0.539655 0.816646 0.458693 H\n0.039655 0.183354 0.041307 H\n0.460345 0.183354 0.541307 H\n0.960345 0.816646 0.958693 H\n0.052943 0.651673 0.633036 H\n0.552943 0.348327 0.866964 H\n0.947057 0.348327 0.366964 H\n0.447057 0.651673 0.133036 H\n0.091127 0.550062 0.596887 H\n0.591127 0.449938 0.903113 H\n0.908873 0.449938 0.403113 H\n0.408873 0.550062 0.096887 H\n0.954175 0.653325 0.549688 H\n0.454175 0.346675 0.950312 H\n0.045825 0.346675 0.450312 H\n0.545825 0.653325 0.049688 H\n0.263094 0.696825 0.375257 H\n0.763094 0.303175 0.124743 H\n0.736906 0.303175 0.624743 H\n0.236906 0.696825 0.875257 H\n0.091115 0.641124 0.425717 H\n0.591115 0.358876 0.074283 H\n0.908885 0.358876 0.574283 H\n0.408885 0.641124 0.925717 H\n0.266400 0.570452 0.456968 H\n0.766400 0.429548 0.043032 H\n0.733600 0.429548 0.543032 H\n0.233600 0.570452 0.956968 H\n0.759084 0.882874 0.064703 Br\n0.259084 0.117126 0.435297 Br\n0.240916 0.117126 0.935297 Br\n0.740916 0.882874 0.564703 Br\n0.755802 0.988100 0.273596 Br\n0.255802 0.011900 0.226404 Br\n0.244198 0.011900 0.726404 Br\n0.744198 0.988100 0.773596 Br\n0.463775 0.680450 0.264534 Br\n0.963775 0.319550 0.235466 Br\n0.536225 0.319550 0.735466 Br\n0.036225 0.680450 0.764534 Br\n0.002417 0.649420 0.261512 Br\n0.502417 0.350580 0.238488 Br\n0.997583 0.350580 0.738488 Br\n0.497583 0.649420 0.761512 Br\n0.269668 0.827648 0.578657 N\n0.769668 0.172352 0.921343 N\n0.730332 0.172352 0.421343 N\n0.230332 0.827648 0.078657 N\n0.410441 0.619713 0.572917 N\n0.910441 0.380287 0.927083 N\n0.589559 0.380287 0.427083 N\n0.089559 0.619713 0.072917 N\n0.077449 0.856355 0.440117 N\n0.577449 0.143645 0.059883 N\n0.922551 0.143645 0.559883 N\n0.422551 0.856355 0.940117 N\n0.422813 0.837837 0.433757 N\n0.922813 0.162163 0.066243 N\n0.577187 0.162163 0.566243 N\n0.077187 0.837837 0.933757 N\n0.068243 0.639195 0.578928 N\n0.568243 0.360805 0.921072 N\n0.931757 0.360805 0.421072 N\n0.431757 0.639195 0.078928 N\n0.215013 0.654271 0.433577 N\n0.715013 0.345729 0.066423 N\n0.784987 0.345729 0.566423 N\n0.284987 0.654271 0.933577 N\n0.754107 0.631390 0.457705 Cl\n0.254107 0.368610 0.042295 Cl\n0.245893 0.368610 0.542295 Cl\n0.745893 0.631390 0.957705 Cl\n",
"nsites": 124,
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"elements": [
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"Hg",
"H",
"Br",
"N",
"Cl"
],
"chemical_system": "Br-Cl-Co-H-Hg-N",
"density": 2.9545213580333214,
"density_atomic": 0.07695142913539148,
"volume": 1611.4060699487381,
"volume_molar": 7.8258985280239575,
"formula_full": "Co4 Hg4 H72 Br16 N24 Cl4",
"formula_reduced": "CoHgH18Br4N6Cl",
"formula_anonymous": "ABCD4E6F18",
"energy": -587.45718864,
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"updated_at": "2021-11-28T01:36:16.712000Z",
"spacegroup": 14
},
{
"id": "mp-1198378",
"created_at": "2022-09-04T14:43:17.684293Z",
"structure_string": "Na8 Li8 Fe8 P8 O32 F8\n1.0\n6.423274 0.000000 0.000000\n0.000000 11.163425 0.000000\n0.000000 0.000000 11.562395\nNa Li Fe P O F\n8 8 8 8 32 8\ndirect\n0.005373 0.222732 0.657134 Na\n0.494627 0.722732 0.842866 Na\n0.505373 0.777268 0.342866 Na\n0.994627 0.277268 0.157134 Na\n0.994627 0.777268 0.342866 Na\n0.505373 0.277268 0.157134 Na\n0.494627 0.222732 0.657134 Na\n0.005373 0.722732 0.842866 Na\n0.250000 0.269501 0.413682 Li\n0.250000 0.769501 0.086318 Li\n0.750000 0.730499 0.586318 Li\n0.750000 0.230499 0.913682 Li\n0.250000 0.444260 0.769396 Li\n0.250000 0.944260 0.730604 Li\n0.750000 0.555740 0.230604 Li\n0.750000 0.055740 0.269396 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.250000 0.041925 0.258805 P\n0.250000 0.541925 0.241195 P\n0.750000 0.958075 0.741195 P\n0.750000 0.458075 0.758805 P\n0.250000 0.246106 0.923083 P\n0.250000 0.746106 0.576917 P\n0.750000 0.753894 0.076917 P\n0.750000 0.253894 0.423083 P\n0.050512 0.180661 0.966189 O\n0.449488 0.680661 0.533811 O\n0.550512 0.819339 0.033811 O\n0.949488 0.319339 0.466189 O\n0.949488 0.819339 0.033811 O\n0.550512 0.319339 0.466189 O\n0.449488 0.180661 0.966189 O\n0.050512 0.680661 0.533811 O\n0.250000 0.263552 0.791895 O\n0.250000 0.763552 0.708105 O\n0.750000 0.736448 0.208105 O\n0.750000 0.236448 0.291895 O\n0.250000 0.180272 0.262143 O\n0.250000 0.680272 0.237857 O\n0.750000 0.819728 0.737857 O\n0.750000 0.319728 0.762143 O\n0.250000 0.373215 0.982709 O\n0.250000 0.873215 0.517291 O\n0.750000 0.626785 0.017291 O\n0.750000 0.126785 0.482709 O\n0.250000 0.493232 0.367815 O\n0.250000 0.993232 0.132185 O\n0.750000 0.506768 0.632185 O\n0.750000 0.006768 0.867815 O\n0.549315 0.006880 0.679097 O\n0.950685 0.506880 0.820903 O\n0.049315 0.993120 0.320903 O\n0.450685 0.493120 0.179097 O\n0.450685 0.993120 0.320903 O\n0.049315 0.493120 0.179097 O\n0.950685 0.006880 0.679097 O\n0.549315 0.506880 0.820903 O\n0.250000 0.130400 0.530427 F\n0.250000 0.630400 0.969573 F\n0.750000 0.869600 0.469573 F\n0.750000 0.369600 0.030427 F\n0.250000 0.437551 0.607057 F\n0.250000 0.937551 0.892943 F\n0.750000 0.562449 0.392943 F\n0.750000 0.062449 0.107057 F\n",
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"formula_full": "Na8 Li8 Fe8 P8 O32 F8",
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},
{
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"created_at": "2022-09-04T14:43:20.452879Z",
"structure_string": "K1 Al1 Si3 Ni3 H2 O12\n1.0\n-5.330736 0.000000 0.000000\n2.662265 4.624728 0.000000\n-0.877085 -1.545444 -10.382445\nK Al Si Ni H O\n1 1 3 3 2 12\ndirect\n0.999808 0.008088 0.024338 K\n0.666182 0.409867 0.231196 Al\n0.333847 0.742179 0.225963 Si\n0.332194 0.588248 0.765243 Si\n0.665873 0.253012 0.765157 Si\n0.336833 0.165077 0.496149 Ni\n0.663749 0.827371 0.495957 Ni\n0.999248 0.503256 0.496034 Ni\n0.000156 0.107729 0.310689 H\n0.005562 0.899275 0.693432 H\n0.999406 0.136259 0.404398 O\n0.003311 0.869563 0.599720 O\n0.664175 0.464437 0.400351 O\n0.334589 0.795362 0.386670 O\n0.330927 0.538820 0.609818 O\n0.665887 0.199270 0.609758 O\n0.570675 0.639898 0.170637 O\n0.417025 0.043988 0.170769 O\n0.473823 0.414673 0.822973 O\n0.525014 0.940617 0.824966 O\n0.012762 0.487025 0.171384 O\n0.998957 0.465985 0.824400 O\n",
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"formula_full": "K1 Al1 Si3 Ni3 H2 O12",
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},
{
"id": "mp-776553",
"created_at": "2022-09-04T14:43:22.616088Z",
"structure_string": "Li4 Mn2 V2 P4 H4 O20\n1.0\n5.469233 0.000000 0.000000\n-2.570430 6.956330 0.000000\n-1.188427 -3.370534 9.584148\nLi Mn V P H O\n4 2 2 4 4 20\ndirect\n0.107735 0.711602 0.541012 Li\n0.392560 0.783977 0.960683 Li\n0.613777 0.216761 0.037962 Li\n0.887785 0.286770 0.460895 Li\n0.252999 0.252804 0.751761 Mn\n0.500601 0.501407 0.500589 Mn\n0.744695 0.746255 0.249269 V\n0.000680 0.998720 0.998259 V\n0.088534 0.454672 0.222216 P\n0.589315 0.954996 0.720499 P\n0.403687 0.044743 0.277745 P\n0.916347 0.544834 0.779091 P\n0.218229 0.154816 0.488755 H\n0.289145 0.351744 0.011222 H\n0.711169 0.647802 0.987186 H\n0.783627 0.847967 0.513588 H\n0.043504 0.781032 0.851426 O\n0.150142 0.948353 0.328601 O\n0.148773 0.481843 0.826385 O\n0.335843 0.995422 0.115988 O\n0.147569 0.504091 0.381528 O\n0.267594 0.219795 0.942923 O\n0.459873 0.719235 0.648947 O\n0.240345 0.287397 0.556544 O\n0.344017 0.550983 0.171828 O\n0.630954 0.977057 0.321850 O\n0.357183 0.020975 0.680574 O\n0.669183 0.452583 0.833812 O\n0.761073 0.714353 0.445431 O\n0.531157 0.279869 0.349250 O\n0.736203 0.780926 0.056542 O\n0.851274 0.495018 0.619345 O\n0.665017 0.003510 0.882450 O\n0.860885 0.519689 0.172703 O\n0.834360 0.048241 0.664906 O\n0.964163 0.219758 0.148234 O\n",
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"created_at": "2022-09-04T14:43:18.177806Z",
"structure_string": "Np2 U2 P8 H8 C4 O32\n1.0\n19.989600 0.000000 0.000000\n0.000000 5.620067 0.000000\n0.000000 0.972320 7.001244\nNp U P H C O\n2 2 8 8 4 32\ndirect\n0.250000 0.807859 0.651510 Np\n0.750000 0.192141 0.348490 Np\n0.500000 0.000000 0.000000 U\n0.000000 0.000000 0.000000 U\n0.365295 0.302069 0.713801 P\n0.865295 0.697931 0.286199 P\n0.634705 0.697931 0.286199 P\n0.134705 0.302069 0.713801 P\n0.375051 0.591230 0.318463 P\n0.875051 0.408770 0.681537 P\n0.624949 0.408770 0.681537 P\n0.124949 0.591230 0.318463 P\n0.448861 0.285281 0.473154 H\n0.948861 0.714719 0.526846 H\n0.551139 0.714719 0.526846 H\n0.051139 0.285281 0.473154 H\n0.451164 0.553717 0.585356 H\n0.951164 0.446283 0.414644 H\n0.548836 0.446283 0.414644 H\n0.048836 0.553717 0.585356 H\n0.418266 0.428561 0.521820 C\n0.918266 0.571439 0.478180 C\n0.581734 0.571439 0.478180 C\n0.081734 0.428561 0.521820 C\n0.317483 0.503493 0.757290 O\n0.817483 0.496507 0.242710 O\n0.682517 0.496507 0.242710 O\n0.182517 0.503493 0.757290 O\n0.409259 0.216920 0.886106 O\n0.909259 0.783080 0.113894 O\n0.590741 0.783080 0.113894 O\n0.090741 0.216920 0.886106 O\n0.326015 0.088920 0.646203 O\n0.826015 0.911080 0.353797 O\n0.673985 0.911080 0.353797 O\n0.173985 0.088920 0.646203 O\n0.339861 0.420468 0.201977 O\n0.839861 0.579532 0.798023 O\n0.660139 0.579532 0.798023 O\n0.160139 0.420468 0.201977 O\n0.427279 0.756757 0.208952 O\n0.927279 0.243243 0.791048 O\n0.572721 0.243243 0.791048 O\n0.072721 0.756757 0.208952 O\n0.318781 0.737562 0.410158 O\n0.818781 0.262438 0.589842 O\n0.681219 0.262438 0.589842 O\n0.181219 0.737562 0.410158 O\n0.488525 0.813177 0.813542 O\n0.988525 0.186823 0.186458 O\n0.511475 0.186823 0.186458 O\n0.011475 0.813177 0.813542 O\n0.250000 0.058975 0.337158 O\n0.750000 0.941025 0.662842 O\n0.250000 0.842215 0.902097 O\n0.750000 0.157785 0.097903 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Np",
"U",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Np-O-P-U",
"density": 3.7282326899091727,
"density_atomic": 0.07119790531953755,
"volume": 786.5399936791811,
"volume_molar": 8.458311705902748,
"formula_full": "Np2 U2 P8 H8 C4 O32",
"formula_reduced": "NpUP4H4(CO8)2",
"formula_anonymous": "ABC2D4E4F16",
"energy": -423.19723413,
"energy_per_atom": -7.557093466607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.21323413,
"band_gap": 0.0391,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0008849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.509000Z",
"spacegroup": 11
}
]
}