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{
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{
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"formula_full": "Y20 Pb16",
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"spacegroup": 62
},
{
"id": "mp-1097516",
"created_at": "2022-09-04T14:39:46.189037Z",
"structure_string": "Ba1 Sr1 Hg2\n1.0\n-6.600972 7.290481 8.813920\n6.600972 -7.290481 8.813920\n6.600972 7.290481 -8.813920\nBa Sr Hg\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.754763 0.000000 0.754763 Hg\n0.245237 0.000000 0.245237 Hg\n",
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{
"id": "mp-1017314",
"created_at": "2022-09-04T14:39:43.986830Z",
"structure_string": "Hf2 Mg12 Si2\n1.0\n4.821732 0.000000 0.000000\n0.000000 6.402033 0.000000\n0.000000 0.000000 10.831369\nHf Mg Si\n2 12 2\ndirect\n0.500000 0.500000 0.177800 Hf\n0.500000 0.000000 0.677800 Hf\n0.000000 0.246774 0.084227 Mg\n0.000000 0.753226 0.084227 Mg\n0.000000 0.500000 0.832309 Mg\n0.500000 0.249348 0.918452 Mg\n0.500000 0.750652 0.918452 Mg\n0.500000 0.500000 0.667471 Mg\n0.000000 0.746774 0.584227 Mg\n0.000000 0.253226 0.584227 Mg\n0.000000 0.000000 0.332309 Mg\n0.500000 0.749348 0.418452 Mg\n0.500000 0.250652 0.418452 Mg\n0.500000 0.000000 0.167471 Mg\n0.000000 0.500000 0.317063 Si\n0.000000 0.000000 0.817063 Si\n",
"nsites": 16,
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"elements": [
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"density": 3.5003981297837283,
"density_atomic": 0.047853714566618556,
"volume": 334.3523098447443,
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"formula_full": "Hf2 Mg12 Si2",
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{
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"created_at": "2022-09-04T14:39:36.095547Z",
"structure_string": "Zr1 Cd3\n1.0\n4.432078 0.000000 0.000000\n0.000000 4.432078 0.000000\n0.000000 0.000000 4.432078\nZr Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n",
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"spacegroup": 221
},
{
"id": "mp-1028999",
"created_at": "2022-09-04T14:39:40.795581Z",
"structure_string": "Te2 Mo1 W3 S6\n1.0\n1.634126 -2.830390 0.000000\n1.634126 2.830390 0.000000\n0.000000 0.000000 37.236547\nTe Mo W S\n2 1 3 6\ndirect\n0.333333 0.666667 0.333561 Te\n0.333333 0.666667 0.230050 Te\n0.666667 0.333333 0.281816 Mo\n0.333333 0.666667 0.093879 W\n0.333333 0.666667 0.469696 W\n0.666667 0.333333 0.657540 W\n0.333333 0.666667 0.699051 S\n0.666667 0.333333 0.052380 S\n0.666667 0.333333 0.428224 S\n0.666667 0.333333 0.135377 S\n0.666667 0.333333 0.511174 S\n0.333333 0.666667 0.616002 S\n",
"nsites": 12,
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"elements": [
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"density": 5.27900202739076,
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"volume": 344.45398873602875,
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"formula_full": "Te2 Mo1 W3 S6",
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{
"id": "mp-757663",
"created_at": "2022-09-04T14:39:47.736836Z",
"structure_string": "Li2 Sn2 P8 O24\n1.0\n6.227965 4.318998 -0.103431\n-6.238030 4.333490 0.101305\n1.065001 4.322721 9.212461\nLi Sn P O\n2 2 8 24\ndirect\n0.245272 0.998769 0.752191 Li\n0.755703 0.998410 0.250840 Li\n0.998201 0.499353 0.000874 Sn\n0.997442 0.998650 0.500757 Sn\n0.996477 0.682856 0.308633 P\n0.267535 0.726104 0.475758 P\n0.700249 0.743647 0.023756 P\n0.505479 0.692589 0.811465 P\n0.489979 0.305966 0.189601 P\n0.296732 0.254315 0.978032 P\n0.734080 0.276167 0.522884 P\n0.007273 0.320046 0.689505 P\n0.038189 0.658100 0.161406 O\n0.132903 0.802067 0.573349 O\n0.186066 0.685354 0.347998 O\n0.493319 0.836178 0.408566 O\n0.307108 0.712350 0.826280 O\n0.209976 0.503800 0.567440 O\n0.122713 0.290707 0.076476 O\n0.741751 0.901643 0.090800 O\n0.567942 0.775389 0.932449 O\n0.678263 0.795256 0.664436 O\n0.529117 0.533151 0.147546 O\n0.043424 0.138043 0.673236 O\n0.962319 0.866288 0.323333 O\n0.462931 0.464721 0.852508 O\n0.317540 0.199908 0.336425 O\n0.431242 0.222463 0.067626 O\n0.256264 0.097723 0.909975 O\n0.877100 0.708239 0.927873 O\n0.794223 0.500025 0.431673 O\n0.690374 0.291255 0.175187 O\n0.507988 0.168214 0.594415 O\n0.821782 0.320366 0.646844 O\n0.863528 0.196913 0.424619 O\n0.961676 0.342682 0.837576 O\n",
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"formula_full": "Li2 Sn2 P8 O24",
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{
"id": "mp-756871",
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"structure_string": "Li4 Ni3 Te1 O8\n1.0\n10.325923 -0.060913 -0.037709\n8.597700 5.719011 -0.037704\n13.760805 4.114426 2.516583\nLi Ni Te O\n4 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000001 0.500002 0.999999 Ni\n0.500001 0.999999 0.000001 Ni\n0.500000 0.500002 0.999999 Ni\n0.999999 0.999999 0.000001 Te\n0.999987 0.999984 0.259430 O\n0.999989 0.537916 0.230766 O\n0.537919 0.999989 0.230765 O\n0.000013 0.000016 0.740570 O\n0.462063 0.462061 0.306626 O\n0.000010 0.462084 0.769234 O\n0.462080 0.000010 0.769235 O\n0.537936 0.537939 0.693374 O\n",
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{
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"created_at": "2022-09-04T14:39:30.411822Z",
"structure_string": "Na2 Mg12 Sn2\n1.0\n5.193910 0.000000 0.000000\n0.000000 6.522534 0.000000\n0.000000 0.000000 11.237674\nNa Mg Sn\n2 12 2\ndirect\n0.500000 0.500000 0.166594 Na\n0.500000 0.000000 0.666594 Na\n0.000000 0.246245 0.082956 Mg\n0.000000 0.753755 0.082956 Mg\n0.000000 0.500000 0.832686 Mg\n0.500000 0.250105 0.917515 Mg\n0.500000 0.749895 0.917515 Mg\n0.500000 0.500000 0.665441 Mg\n0.000000 0.746245 0.582956 Mg\n0.000000 0.253755 0.582956 Mg\n0.000000 0.000000 0.332686 Mg\n0.500000 0.750105 0.417515 Mg\n0.500000 0.249895 0.417515 Mg\n0.500000 0.000000 0.165441 Mg\n0.000000 0.500000 0.334338 Sn\n0.000000 0.000000 0.834338 Sn\n",
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{
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"structure_string": "Li4 Nd3 Ge4\n1.0\n4.441802 0.000000 0.000000\n0.000000 6.854371 0.000000\n-2.220902 -3.427185 7.382769\nLi Nd Ge\n4 3 4\ndirect\n0.671536 0.979774 0.343072 Li\n0.328464 0.020226 0.656928 Li\n0.328464 0.636702 0.656928 Li\n0.671536 0.363298 0.343072 Li\n0.000000 0.000000 0.000000 Nd\n0.130813 0.630813 0.261626 Nd\n0.869187 0.369187 0.738374 Nd\n0.500000 0.685286 0.000000 Ge\n0.500000 0.314714 0.000000 Ge\n0.786979 0.786979 0.573958 Ge\n0.213021 0.213021 0.426042 Ge\n",
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{
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"structure_string": "Ba6 Ru6 N10\n1.0\n6.100365 -0.435623 -0.258298\n-1.258635 8.032466 0.212143\n-2.204977 -2.943834 8.386626\nBa Ru N\n6 6 10\ndirect\n0.756729 0.427117 0.611897 Ba\n0.243271 0.572883 0.388103 Ba\n0.655438 0.863129 0.878689 Ba\n0.344562 0.136871 0.121311 Ba\n0.719200 0.711754 0.231031 Ba\n0.280800 0.288246 0.768969 Ba\n0.892803 0.334938 0.988521 Ru\n0.107197 0.665062 0.011479 Ru\n0.694228 0.985485 0.584079 Ru\n0.305772 0.014515 0.415921 Ru\n0.077108 0.840111 0.670036 Ru\n0.922892 0.159889 0.329964 Ru\n0.830568 0.163361 0.789268 N\n0.169432 0.836639 0.210732 N\n0.729934 0.738994 0.555389 N\n0.270066 0.261006 0.444611 N\n0.755428 0.527017 0.928204 N\n0.244572 0.472983 0.071796 N\n0.338114 0.938230 0.604551 N\n0.661886 0.061770 0.395449 N\n0.144207 0.771573 0.852197 N\n0.855793 0.228427 0.147803 N\n",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.4665017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.434000Z",
"spacegroup": 2
},
{
"id": "mp-560885",
"created_at": "2022-09-04T14:39:11.513980Z",
"structure_string": "Ca4 Si4 O12\n1.0\n5.101694 0.000000 0.000000\n0.000000 5.115749 0.000000\n0.000000 0.000000 7.206447\nCa Si O\n4 4 12\ndirect\n0.492800 0.998942 0.250000 Ca\n0.507200 0.001058 0.750000 Ca\n0.992800 0.501058 0.250000 Ca\n0.007200 0.498942 0.750000 Ca\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.737891 0.762110 0.481901 O\n0.262109 0.237890 0.981901 O\n0.998764 0.964568 0.750000 O\n0.762109 0.262110 0.518099 O\n0.001236 0.035432 0.250000 O\n0.501236 0.464568 0.250000 O\n0.762109 0.262110 0.981901 O\n0.498764 0.535432 0.750000 O\n0.262109 0.237890 0.518099 O\n0.237891 0.737890 0.481901 O\n0.737891 0.762110 0.018099 O\n0.237891 0.737890 0.018099 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 4.102298110406588,
"density_atomic": 0.10633718630533077,
"volume": 188.0809592100086,
"volume_molar": 5.663250053192451,
"formula_full": "Ca4 Si4 O12",
"formula_reduced": "CaSiO3",
"formula_anonymous": "ABC3",
"energy": -153.23530981,
"energy_per_atom": -7.6617654905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.99130981,
"band_gap": 5.6854000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.429000Z",
"spacegroup": 62
}
]
}