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{
"id": "mp-1100806",
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"structure_string": "Zr8 Sc2 O19\n1.0\n2.991701 0.023893 1.902842\n-1.708715 3.634206 35.902003\n-0.731636 0.439622 34.405925\nZr Sc O\n8 2 19\ndirect\n0.007244 0.004507 0.994366 Zr\n0.000371 0.100780 0.999025 Zr\n0.998204 0.198008 0.002490 Zr\n0.996094 0.296963 0.003796 Zr\n0.994146 0.395513 0.005609 Zr\n0.992753 0.493835 0.007706 Zr\n0.982665 0.686724 0.016595 Zr\n0.988651 0.592196 0.009755 Zr\n0.012054 0.812390 0.984512 Sc\n0.979755 0.881429 0.023213 Sc\n0.245617 0.097219 0.253477 O\n0.233639 0.187590 0.265513 O\n0.261188 0.309679 0.237901 O\n0.208398 0.367232 0.290960 O\n0.267338 0.515998 0.230002 O\n0.699540 0.961497 0.798129 O\n0.772534 0.121556 0.723055 O\n0.233243 0.687158 0.266053 O\n0.797117 0.237115 0.703606 O\n0.279134 0.823564 0.220544 O\n0.742789 0.293221 0.758474 O\n0.232999 0.887161 0.266049 O\n0.778531 0.422369 0.722039 O\n0.257328 0.006496 0.241880 O\n0.750562 0.499687 0.750391 O\n0.759033 0.606560 0.741800 O\n0.764489 0.710845 0.736444 O\n0.734774 0.787279 0.765901 O\n0.774810 0.919427 0.725717 O\n",
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{
"id": "mp-1245373",
"created_at": "2022-09-04T14:47:58.600084Z",
"structure_string": "Ca28 C4 N24\n1.0\n10.599996 0.000000 0.000000\n0.000000 6.172712 0.000000\n0.000000 0.000000 12.593821\nCa C N\n28 4 24\ndirect\n0.043397 0.742216 0.985588 Ca\n0.456603 0.757784 0.485588 Ca\n0.543397 0.757784 0.014412 Ca\n0.956603 0.742216 0.514412 Ca\n0.956603 0.257784 0.014412 Ca\n0.543397 0.242216 0.514412 Ca\n0.456603 0.242216 0.985588 Ca\n0.043397 0.257784 0.485588 Ca\n0.214071 0.861919 0.623768 Ca\n0.285929 0.638081 0.123768 Ca\n0.714071 0.638081 0.376232 Ca\n0.785929 0.861919 0.876232 Ca\n0.785929 0.138081 0.376232 Ca\n0.714071 0.361919 0.876232 Ca\n0.285929 0.361919 0.623768 Ca\n0.214071 0.138081 0.123768 Ca\n0.295635 0.625838 0.867130 Ca\n0.204365 0.874162 0.367130 Ca\n0.795635 0.874162 0.132870 Ca\n0.704365 0.625838 0.632870 Ca\n0.704365 0.374162 0.132870 Ca\n0.795635 0.125838 0.632870 Ca\n0.204365 0.125838 0.867130 Ca\n0.295635 0.374162 0.367130 Ca\n0.000000 0.461457 0.750000 Ca\n0.500000 0.038543 0.250000 Ca\n0.000000 0.538543 0.250000 Ca\n0.500000 0.961457 0.750000 Ca\n0.000000 0.939586 0.750000 C\n0.500000 0.560414 0.250000 C\n0.000000 0.060414 0.250000 C\n0.500000 0.439586 0.750000 C\n0.112281 0.790115 0.789215 N\n0.387719 0.709885 0.289215 N\n0.612281 0.709885 0.210785 N\n0.887719 0.790115 0.710785 N\n0.887719 0.209885 0.210785 N\n0.612281 0.290115 0.710785 N\n0.387719 0.290115 0.789215 N\n0.112281 0.209885 0.289215 N\n0.166954 0.588448 0.499193 N\n0.333046 0.911552 0.999193 N\n0.666954 0.911552 0.500807 N\n0.833046 0.588448 0.000807 N\n0.833046 0.411552 0.500807 N\n0.666954 0.088448 0.000807 N\n0.333046 0.088448 0.499193 N\n0.166954 0.411552 0.999193 N\n0.464079 0.583223 0.655725 N\n0.035921 0.916777 0.155725 N\n0.964079 0.916777 0.344275 N\n0.535921 0.583223 0.844275 N\n0.535921 0.416777 0.344275 N\n0.964079 0.083223 0.844275 N\n0.035921 0.083223 0.655725 N\n0.464079 0.416777 0.155725 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"C",
"N"
],
"chemical_system": "C-Ca-N",
"density": 3.0356143512573635,
"density_atomic": 0.0679592840295063,
"volume": 824.0228071809312,
"volume_molar": 8.861395239810548,
"formula_full": "Ca28 C4 N24",
"formula_reduced": "Ca7CN6",
"formula_anonymous": "AB6C7",
"energy": -336.39846261,
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"band_gap": 1.206,
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"updated_at": "2021-11-28T01:38:24.574000Z",
"spacegroup": 60
},
{
"id": "mp-1039959",
"created_at": "2022-09-04T14:47:58.697406Z",
"structure_string": "Na1 Mg30 Si1 O32\n1.0\n8.548928 0.000000 0.000000\n0.000000 8.548928 0.000000\n0.000000 0.000000 8.550703\nNa Mg Si O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253437 0.253437 0.000000 Mg\n0.253437 0.746563 0.000000 Mg\n0.746563 0.253437 0.000000 Mg\n0.746563 0.746563 0.000000 Mg\n0.251263 0.251263 0.500000 Mg\n0.251263 0.748737 0.500000 Mg\n0.748737 0.251263 0.500000 Mg\n0.748737 0.748737 0.500000 Mg\n0.000000 0.252117 0.251347 Mg\n0.000000 0.747883 0.251347 Mg\n0.500000 0.252160 0.249481 Mg\n0.500000 0.747840 0.249481 Mg\n0.000000 0.252117 0.748653 Mg\n0.000000 0.747883 0.748653 Mg\n0.500000 0.252160 0.750519 Mg\n0.500000 0.747840 0.750519 Mg\n0.252117 0.000000 0.251347 Mg\n0.252160 0.500000 0.249481 Mg\n0.747883 0.000000 0.251347 Mg\n0.747840 0.500000 0.249481 Mg\n0.252117 0.000000 0.748653 Mg\n0.252160 0.500000 0.750519 Mg\n0.747883 0.000000 0.748653 Mg\n0.747840 0.500000 0.750519 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.223943 O\n0.000000 0.500000 0.248720 O\n0.500000 0.000000 0.248720 O\n0.500000 0.500000 0.262957 O\n0.000000 0.000000 0.776057 O\n0.000000 0.500000 0.751280 O\n0.500000 0.000000 0.751280 O\n0.500000 0.500000 0.737043 O\n0.248853 0.248853 0.248784 O\n0.248853 0.751147 0.248784 O\n0.751147 0.248853 0.248784 O\n0.751147 0.751147 0.248784 O\n0.248853 0.248853 0.751216 O\n0.248853 0.751147 0.751216 O\n0.751147 0.248853 0.751216 O\n0.751147 0.751147 0.751216 O\n0.000000 0.219209 0.000000 O\n0.000000 0.780791 0.000000 O\n0.500000 0.233465 0.000000 O\n0.500000 0.766535 0.000000 O\n0.000000 0.245436 0.500000 O\n0.000000 0.754564 0.500000 O\n0.500000 0.246260 0.500000 O\n0.500000 0.753740 0.500000 O\n0.219209 0.000000 0.000000 O\n0.233465 0.500000 0.000000 O\n0.780791 0.000000 0.000000 O\n0.766535 0.500000 0.000000 O\n0.245436 0.000000 0.500000 O\n0.246260 0.500000 0.500000 O\n0.754564 0.000000 0.500000 O\n0.753740 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Mg",
"Si",
"O"
],
"chemical_system": "Mg-Na-O-Si",
"density": 3.433647697677341,
"density_atomic": 0.10241293987708408,
"volume": 624.9210312369975,
"volume_molar": 5.880253771864931,
"formula_full": "Na1 Mg30 Si1 O32",
"formula_reduced": "NaMg30SiO32",
"formula_anonymous": "ABC30D32",
"energy": -402.53747484,
"energy_per_atom": -6.289648044375,
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"updated_at": "2021-11-28T01:38:29.623000Z",
"spacegroup": 123
},
{
"id": "mp-625572",
"created_at": "2022-09-04T14:47:58.595369Z",
"structure_string": "H20 Br4 O8\n1.0\n4.157569 0.000000 0.000000\n-1.622912 6.845363 0.000000\n-0.115759 -0.096665 12.581216\nH Br O\n20 4 8\ndirect\n0.749287 0.574367 0.677814 H\n0.463317 0.657019 0.593944 H\n0.418364 0.416025 0.639040 H\n0.240478 0.923474 0.175136 H\n0.568182 0.084661 0.136897 H\n0.526902 0.842009 0.095501 H\n0.245244 0.424552 0.321350 H\n0.577113 0.584659 0.362558 H\n0.525079 0.345356 0.404928 H\n0.415188 0.928458 0.869779 H\n0.710722 0.087014 0.813818 H\n0.302259 0.903915 0.606196 H\n0.223835 0.800073 0.491547 H\n0.693189 0.591094 0.107641 H\n0.776349 0.698031 0.996277 H\n0.711325 0.097558 0.392812 H\n0.772436 0.196394 0.508654 H\n0.294897 0.421594 0.895655 H\n0.169004 0.291637 0.997638 H\n0.457978 0.176746 0.905615 H\n0.044049 0.662200 0.838837 Br\n0.963369 0.841590 0.337347 Br\n0.933327 0.338940 0.169394 Br\n0.024532 0.156949 0.667001 Br\n0.590312 0.535918 0.617361 O\n0.396611 0.961477 0.114886 O\n0.401876 0.464150 0.382961 O\n0.585293 0.055393 0.881810 O\n0.295032 0.782165 0.565806 O\n0.698831 0.714656 0.068844 O\n0.679146 0.208362 0.436839 O\n0.342414 0.318129 0.942785 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 2.1693163796929267,
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"volume": 358.0622754959483,
"volume_molar": 6.738441949632811,
"formula_full": "H20 Br4 O8",
"formula_reduced": "H5BrO2",
"formula_anonymous": "AB2C5",
"energy": -149.6950078,
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"spacegroup": 1
},
{
"id": "mp-2577",
"created_at": "2022-09-04T14:47:58.603097Z",
"structure_string": "Mn3 Rh1\n1.0\n3.605593 0.000000 0.000000\n0.000000 3.605593 0.000000\n0.000000 0.000000 3.605593\nMn Rh\n3 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"spacegroup": 221
},
{
"id": "mp-1017493",
"created_at": "2022-09-04T14:47:58.608332Z",
"structure_string": "Ce2 Mg12 Si2\n1.0\n4.898757 0.000000 0.000000\n0.000000 5.865030 0.000000\n0.000000 0.000000 12.972206\nCe Mg Si\n2 12 2\ndirect\n0.500000 0.500000 0.694599 Ce\n0.500000 0.000000 0.194599 Ce\n0.500000 0.753031 0.938330 Mg\n0.500000 0.246969 0.938330 Mg\n0.000000 0.250770 0.573836 Mg\n0.000000 0.749230 0.573836 Mg\n0.000000 0.500000 0.855127 Mg\n0.000000 0.000000 0.791389 Mg\n0.500000 0.253031 0.438330 Mg\n0.500000 0.746969 0.438330 Mg\n0.000000 0.750770 0.073836 Mg\n0.000000 0.249230 0.073836 Mg\n0.000000 0.000000 0.355127 Mg\n0.000000 0.500000 0.291389 Mg\n0.500000 0.000000 0.634549 Si\n0.500000 0.500000 0.134549 Si\n",
"nsites": 16,
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"elements": [
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"volume": 372.70907865022826,
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"formula_full": "Ce2 Mg12 Si2",
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},
{
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