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"results": [
{
"id": "mp-1195438",
"created_at": "2022-09-04T14:39:16.608061Z",
"structure_string": "Al8 B56 Pd120\n1.0\n-8.316060 -8.316060 8.316060\n-8.316060 8.316060 -8.316060\n8.316060 -8.316060 -8.316060\nAl B Pd\n8 56 120\ndirect\n0.000000 0.500000 -0.000000 Al\n0.500000 0.000000 -0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.750000 B\n0.500000 0.750000 0.000000 B\n0.750000 0.000000 0.500000 B\n0.750000 0.750000 0.750000 B\n0.000000 0.500000 0.250000 B\n0.500000 0.250000 -0.000000 B\n0.250000 0.000000 0.500000 B\n0.250000 0.250000 0.250000 B\n0.250000 0.487018 0.737018 B\n0.750000 0.012982 0.762982 B\n0.737018 0.250000 0.487018 B\n0.762982 0.750000 0.012982 B\n0.487018 0.737018 0.250000 B\n0.012982 0.762982 0.750000 B\n0.750000 0.512982 0.262982 B\n0.250000 0.987018 0.237018 B\n0.262982 0.750000 0.512982 B\n0.237018 0.250000 0.987018 B\n0.512982 0.262982 0.750000 B\n0.987018 0.237018 0.250000 B\n0.987018 0.750000 0.237018 B\n0.512982 0.250000 0.262982 B\n0.750000 0.237018 0.987018 B\n0.250000 0.262982 0.512982 B\n0.237018 0.987018 0.750000 B\n0.262982 0.512982 0.250000 B\n0.012982 0.250000 0.762982 B\n0.487018 0.750000 0.737018 B\n0.250000 0.762982 0.012982 B\n0.750000 0.737018 0.487018 B\n0.762982 0.012982 0.250000 B\n0.737018 0.487018 0.750000 B\n0.012022 0.006011 0.256011 B\n0.487978 0.243989 0.493989 B\n0.750000 0.493989 0.006011 B\n0.750000 0.256011 0.243989 B\n0.256011 0.012022 0.006011 B\n0.493989 0.487978 0.243989 B\n0.006011 0.750000 0.493989 B\n0.243989 0.750000 0.256011 B\n0.006011 0.256011 0.012022 B\n0.243989 0.493989 0.487978 B\n0.493989 0.006011 0.750000 B\n0.256011 0.243989 0.750000 B\n0.987978 0.993989 0.743989 B\n0.512022 0.756011 0.506011 B\n0.250000 0.506011 0.993989 B\n0.250000 0.743989 0.756011 B\n0.743989 0.987978 0.993989 B\n0.506011 0.512022 0.756011 B\n0.993989 0.250000 0.506011 B\n0.756011 0.250000 0.743989 B\n0.993989 0.743989 0.987978 B\n0.756011 0.506011 0.512022 B\n0.506011 0.993989 0.250000 B\n0.743989 0.756011 0.250000 B\n0.761201 0.380601 0.630601 Pd\n0.738799 0.869399 0.119399 Pd\n0.750000 0.119399 0.380601 Pd\n0.750000 0.630601 0.869399 Pd\n0.630601 0.761201 0.380601 Pd\n0.119399 0.738799 0.869399 Pd\n0.380601 0.750000 0.119399 Pd\n0.869399 0.750000 0.630601 Pd\n0.380601 0.630601 0.761201 Pd\n0.869399 0.119399 0.738799 Pd\n0.119399 0.380601 0.750000 Pd\n0.630601 0.869399 0.750000 Pd\n0.238799 0.619399 0.369399 Pd\n0.261201 0.130601 0.880601 Pd\n0.250000 0.880601 0.619399 Pd\n0.250000 0.369399 0.130601 Pd\n0.369399 0.238799 0.619399 Pd\n0.880601 0.261201 0.130601 Pd\n0.619399 0.250000 0.880601 Pd\n0.130601 0.250000 0.369399 Pd\n0.619399 0.369399 0.238799 Pd\n0.130601 0.880601 0.261201 Pd\n0.880601 0.619399 0.250000 Pd\n0.369399 0.130601 0.250000 Pd\n0.930221 0.576505 0.852173 Pd\n0.569779 0.921951 0.146283 Pd\n0.775668 0.923495 0.353717 Pd\n0.724332 0.578049 0.647827 Pd\n0.852173 0.930221 0.576505 Pd\n0.146283 0.569779 0.921951 Pd\n0.353717 0.775668 0.923495 Pd\n0.647827 0.724332 0.578049 Pd\n0.576505 0.852173 0.930221 Pd\n0.921951 0.146283 0.569779 Pd\n0.923495 0.353717 0.775668 Pd\n0.578049 0.647827 0.724332 Pd\n0.069779 0.423495 0.147827 Pd\n0.430221 0.078049 0.853717 Pd\n0.224332 0.076505 0.646283 Pd\n0.275668 0.421951 0.352173 Pd\n0.147827 0.069779 0.423495 Pd\n0.853717 0.430221 0.078049 Pd\n0.646283 0.224332 0.076505 Pd\n0.352173 0.275668 0.421951 Pd\n0.423495 0.147827 0.069779 Pd\n0.078049 0.853717 0.430221 Pd\n0.076505 0.646283 0.224332 Pd\n0.421951 0.352173 0.275668 Pd\n0.076505 0.430221 0.352173 Pd\n0.421951 0.069779 0.646283 Pd\n0.423495 0.275668 0.853717 Pd\n0.078049 0.224332 0.147827 Pd\n0.430221 0.352173 0.076505 Pd\n0.069779 0.646283 0.421951 Pd\n0.275668 0.853717 0.423495 Pd\n0.224332 0.147827 0.078049 Pd\n0.352173 0.076505 0.430221 Pd\n0.646283 0.421951 0.069779 Pd\n0.853717 0.423495 0.275668 Pd\n0.147827 0.078049 0.224332 Pd\n0.923495 0.569779 0.647827 Pd\n0.578049 0.930221 0.353717 Pd\n0.576505 0.724332 0.146283 Pd\n0.921951 0.775668 0.852173 Pd\n0.569779 0.647827 0.923495 Pd\n0.930221 0.353717 0.578049 Pd\n0.724332 0.146283 0.576505 Pd\n0.775668 0.852173 0.921951 Pd\n0.647827 0.923495 0.569779 Pd\n0.353717 0.578049 0.930221 Pd\n0.146283 0.576505 0.724332 Pd\n0.852173 0.921951 0.775668 Pd\n0.092845 0.730612 0.647424 Pd\n0.407155 0.554579 0.137767 Pd\n0.416812 0.769388 0.362233 Pd\n0.083188 0.945421 0.852576 Pd\n0.647424 0.092845 0.730612 Pd\n0.137767 0.407155 0.554579 Pd\n0.362233 0.416812 0.769388 Pd\n0.852576 0.083188 0.945421 Pd\n0.730612 0.647424 0.092845 Pd\n0.554579 0.137767 0.407155 Pd\n0.769388 0.362233 0.416812 Pd\n0.945421 0.852576 0.083188 Pd\n0.907155 0.269388 0.352576 Pd\n0.592845 0.445421 0.862233 Pd\n0.583188 0.230612 0.637767 Pd\n0.916812 0.054579 0.147424 Pd\n0.352576 0.907155 0.269388 Pd\n0.862233 0.592845 0.445421 Pd\n0.637767 0.583188 0.230612 Pd\n0.147424 0.916812 0.054579 Pd\n0.269388 0.352576 0.907155 Pd\n0.445421 0.862233 0.592845 Pd\n0.230612 0.637767 0.583188 Pd\n0.054579 0.147424 0.916812 Pd\n0.230612 0.592845 0.147424 Pd\n0.054579 0.907155 0.637767 Pd\n0.269388 0.916812 0.862233 Pd\n0.445421 0.583188 0.352576 Pd\n0.592845 0.147424 0.230612 Pd\n0.907155 0.637767 0.054579 Pd\n0.916812 0.862233 0.269388 Pd\n0.583188 0.352576 0.445421 Pd\n0.147424 0.230612 0.592845 Pd\n0.637767 0.054579 0.907155 Pd\n0.862233 0.269388 0.916812 Pd\n0.352576 0.445421 0.583188 Pd\n0.769388 0.407155 0.852576 Pd\n0.945421 0.092845 0.362233 Pd\n0.730612 0.083188 0.137767 Pd\n0.554579 0.416812 0.647424 Pd\n0.407155 0.852576 0.769388 Pd\n0.092845 0.362233 0.945421 Pd\n0.083188 0.137767 0.730612 Pd\n0.416812 0.647424 0.554579 Pd\n0.852576 0.769388 0.407155 Pd\n0.362233 0.945421 0.092845 Pd\n0.137767 0.730612 0.083188 Pd\n0.647424 0.554579 0.416812 Pd\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Al",
"B",
"Pd"
],
"chemical_system": "Al-B-Pd",
"density": 9.810904117330725,
"density_atomic": 0.07998434440138012,
"volume": 2300.4501865595726,
"volume_molar": 7.529149366755438,
"formula_full": "Al8 B56 Pd120",
"formula_reduced": "AlB7Pd15",
"formula_anonymous": "AB7C15",
"energy": -1072.58282634,
"energy_per_atom": -5.829254490978261,
"energy_above_hull": null,
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"band_gap": 0.0083999999999999,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:34:29.869000Z",
"spacegroup": 230
},
{
"id": "mp-554364",
"created_at": "2022-09-04T14:39:16.610367Z",
"structure_string": "Mg4 Be4 Al16 O32\n1.0\n2.831306 -4.903966 0.000000\n2.831306 4.903966 0.000000\n0.000000 0.000000 18.317496\nMg Be Al O\n4 4 16 32\ndirect\n0.000000 0.000000 0.155547 Mg\n0.333333 0.666667 0.405415 Mg\n0.666667 0.333333 0.905415 Mg\n0.000000 0.000000 0.655547 Mg\n0.666667 0.333333 0.718082 Be\n0.333333 0.666667 0.954659 Be\n0.666667 0.333333 0.454659 Be\n0.333333 0.666667 0.218082 Be\n0.163336 0.836664 0.813487 Al\n0.501473 0.002947 0.062395 Al\n0.002947 0.501473 0.562395 Al\n0.836664 0.673328 0.313487 Al\n0.000000 0.000000 0.945865 Al\n0.333333 0.666667 0.687113 Al\n0.836664 0.163336 0.313487 Al\n0.498527 0.997053 0.562395 Al\n0.326672 0.163336 0.313487 Al\n0.997053 0.498527 0.062395 Al\n0.501473 0.498527 0.062395 Al\n0.163336 0.326672 0.813487 Al\n0.000000 0.000000 0.445865 Al\n0.666667 0.333333 0.187113 Al\n0.498527 0.501473 0.562395 Al\n0.673328 0.836664 0.813487 Al\n0.360499 0.180250 0.499860 O\n0.368146 0.184073 0.121443 O\n0.180250 0.360499 0.999860 O\n0.333333 0.666667 0.509579 O\n0.852572 0.147428 0.874560 O\n0.333333 0.666667 0.121505 O\n0.000000 0.000000 0.260078 O\n0.666667 0.333333 0.621505 O\n0.506510 0.013020 0.251689 O\n0.639501 0.819750 0.999860 O\n0.666667 0.333333 0.366857 O\n0.184073 0.368146 0.621443 O\n0.815927 0.184073 0.121443 O\n0.147428 0.294857 0.374560 O\n0.184073 0.815927 0.621443 O\n0.631854 0.815927 0.621443 O\n0.506510 0.493490 0.251689 O\n0.815927 0.631854 0.121443 O\n0.147428 0.852572 0.374560 O\n0.705143 0.852572 0.374560 O\n0.294857 0.147428 0.874560 O\n0.013020 0.506510 0.751689 O\n0.493490 0.506510 0.751689 O\n0.819750 0.639501 0.499860 O\n0.666667 0.333333 0.009579 O\n0.493490 0.986980 0.751689 O\n0.819750 0.180250 0.499860 O\n0.180250 0.819750 0.999860 O\n0.333333 0.666667 0.866857 O\n0.986980 0.493490 0.251689 O\n0.852572 0.705143 0.874560 O\n0.000000 0.000000 0.760078 O\n",
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"O"
],
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"density": 3.515733514569006,
"density_atomic": 0.1100924828433328,
"volume": 508.6632488767725,
"volume_molar": 5.470074436026493,
"formula_full": "Mg4 Be4 Al16 O32",
"formula_reduced": "MgBeAl4O8",
"formula_anonymous": "ABC4D8",
"energy": -425.50994828,
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"updated_at": "2021-11-28T01:34:42.817000Z",
"spacegroup": 186
},
{
"id": "mp-1077063",
"created_at": "2022-09-04T14:39:19.201064Z",
"structure_string": "La4 Bi2\n1.0\n-2.366167 2.366167 9.261109\n2.366167 -2.366167 9.261109\n2.366167 2.366167 -9.261109\nLa Bi\n4 2\ndirect\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.678064 0.678064 0.000000 La\n0.321936 0.321936 0.000000 La\n0.861560 0.861560 0.000000 Bi\n0.138440 0.138440 0.000000 Bi\n",
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"chemical_system": "Bi-La",
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"volume": 207.40239794923065,
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"formula_full": "La4 Bi2",
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"updated_at": "2021-11-28T01:34:26.390000Z",
"spacegroup": 139
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{
"id": "mp-771911",
"created_at": "2022-09-04T14:39:16.616365Z",
"structure_string": "Ni12 P8 O32\n1.0\n11.115558 0.000000 0.000000\n0.000000 6.106370 0.000000\n0.000000 1.506147 8.569530\nNi P O\n12 8 32\ndirect\n0.386352 0.377630 0.075818 Ni\n0.113648 0.877630 0.075818 Ni\n0.082525 0.334253 0.274562 Ni\n0.417475 0.834253 0.274562 Ni\n0.694318 0.383066 0.363673 Ni\n0.805682 0.883066 0.363673 Ni\n0.194318 0.116934 0.636327 Ni\n0.305682 0.616934 0.636327 Ni\n0.582525 0.165747 0.725438 Ni\n0.917475 0.665747 0.725438 Ni\n0.886353 0.122370 0.924182 Ni\n0.613648 0.622370 0.924182 Ni\n0.635270 0.110831 0.092614 P\n0.864730 0.610831 0.092614 P\n0.413724 0.306115 0.396104 P\n0.086276 0.806115 0.396104 P\n0.913724 0.193885 0.603896 P\n0.586276 0.693885 0.603896 P\n0.135270 0.389169 0.907386 P\n0.364730 0.889169 0.907386 P\n0.205986 0.396453 0.060547 O\n0.564869 0.335206 0.072968 O\n0.294014 0.896453 0.060547 O\n0.935131 0.835206 0.072968 O\n0.940636 0.400027 0.133907 O\n0.559364 0.900027 0.133907 O\n0.721783 0.129381 0.230374 O\n0.083838 0.019920 0.270069 O\n0.778217 0.629381 0.230374 O\n0.374539 0.133602 0.295035 O\n0.416162 0.519920 0.270069 O\n0.125461 0.633602 0.295035 O\n0.538601 0.256426 0.475508 O\n0.817024 0.169222 0.481139 O\n0.961399 0.756426 0.475508 O\n0.317024 0.330778 0.518861 O\n0.682976 0.669222 0.481139 O\n0.038601 0.243574 0.524492 O\n0.182976 0.830778 0.518861 O\n0.461399 0.743574 0.524492 O\n0.874539 0.366398 0.704965 O\n0.583838 0.480080 0.729931 O\n0.625461 0.866398 0.704965 O\n0.221783 0.370619 0.769626 O\n0.916162 0.980080 0.729931 O\n0.278217 0.870619 0.769626 O\n0.440636 0.099973 0.866093 O\n0.059364 0.599973 0.866093 O\n0.064869 0.164794 0.927032 O\n0.705986 0.103547 0.939453 O\n0.435131 0.664794 0.927032 O\n0.794014 0.603547 0.939453 O\n",
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"formula_full": "Ni12 P8 O32",
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"spacegroup": 14
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{
"id": "mp-1217075",
"created_at": "2022-09-04T14:39:16.698233Z",
"structure_string": "Ti3 Zn1 Hg4\n1.0\n3.109818 0.000000 0.000000\n0.000000 3.109818 0.000000\n0.000000 0.000000 15.738938\nTi Zn Hg\n3 1 4\ndirect\n0.500000 0.500000 0.248840 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.751160 Ti\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.876435 Hg\n0.000000 0.000000 0.123565 Hg\n0.000000 0.000000 0.374225 Hg\n0.000000 0.000000 0.625775 Hg\n",
"nsites": 8,
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"elements": [
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"formula_full": "Ti3 Zn1 Hg4",
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"energy": -25.98160054,
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"updated_at": "2021-11-28T01:34:40.534000Z",
"spacegroup": 123
},
{
"id": "mp-1079071",
"created_at": "2022-09-04T14:39:16.718699Z",
"structure_string": "Eu2 Tl6\n1.0\n3.629036 -6.285674 0.000000\n3.629036 6.285674 0.000000\n0.000000 0.000000 5.430290\nEu Tl\n2 6\ndirect\n0.333333 0.666667 0.250000 Eu\n0.666667 0.333333 0.750000 Eu\n0.835944 0.164056 0.250000 Tl\n0.835944 0.671888 0.250000 Tl\n0.328112 0.164056 0.250000 Tl\n0.164056 0.835944 0.750000 Tl\n0.164056 0.328112 0.750000 Tl\n0.671888 0.835944 0.750000 Tl\n",
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"formula_full": "Eu2 Tl6",
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{
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{
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