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{
"id": "mp-974603",
"created_at": "2022-09-04T14:39:46.417966Z",
"structure_string": "Hg2 F4\n1.0\n5.249083 0.000000 0.000000\n0.000000 5.249083 0.000000\n0.000000 0.000000 3.823331\nHg F\n2 4\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.306238 0.306238 0.000000 F\n0.693762 0.693762 0.000000 F\n0.193762 0.806238 0.500000 F\n0.806238 0.193762 0.500000 F\n",
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{
"id": "mp-1020115",
"created_at": "2022-09-04T14:39:26.115044Z",
"structure_string": "Mg16 Si16 O48\n1.0\n8.964748 0.000000 0.000000\n0.000000 5.279397 0.000000\n0.000000 1.704058 18.610757\nMg Si O\n16 16 48\ndirect\n0.098154 0.566896 0.812888 Mg\n0.901846 0.066896 0.812888 Mg\n0.740253 0.561959 0.816218 Mg\n0.259747 0.061959 0.816218 Mg\n0.400371 0.186846 0.563584 Mg\n0.599629 0.686846 0.563584 Mg\n0.755447 0.185380 0.564088 Mg\n0.244553 0.685380 0.564088 Mg\n0.099612 0.819462 0.312380 Mg\n0.900388 0.319462 0.312380 Mg\n0.741057 0.817763 0.310845 Mg\n0.258943 0.317763 0.310845 Mg\n0.401581 0.758654 0.060575 Mg\n0.598419 0.258654 0.060575 Mg\n0.238281 0.265010 0.058439 Mg\n0.761719 0.765010 0.058439 Mg\n0.913682 0.354842 0.963165 Si\n0.086318 0.854842 0.963165 Si\n0.413410 0.469816 0.911073 Si\n0.586590 0.969816 0.911073 Si\n0.410710 0.804663 0.711204 Si\n0.589290 0.304663 0.711204 Si\n0.090823 0.278770 0.666865 Si\n0.909177 0.778770 0.666865 Si\n0.588810 0.073096 0.416088 Si\n0.411190 0.573096 0.416088 Si\n0.089698 0.106858 0.460778 Si\n0.910302 0.606858 0.460778 Si\n0.089961 0.528267 0.163858 Si\n0.910039 0.028267 0.163858 Si\n0.409924 0.052390 0.206474 Si\n0.590076 0.552390 0.206474 Si\n0.910553 0.380000 0.875101 O\n0.089447 0.880000 0.875101 O\n0.768952 0.451314 0.003785 O\n0.231048 0.951314 0.003785 O\n0.054007 0.543021 0.988554 O\n0.945993 0.043021 0.988554 O\n0.409915 0.444479 0.999118 O\n0.590085 0.944479 0.999118 O\n0.553566 0.281388 0.885763 O\n0.446434 0.781388 0.885763 O\n0.731453 0.874984 0.870257 O\n0.268547 0.374984 0.870257 O\n0.411390 0.834251 0.623404 O\n0.588610 0.334251 0.623404 O\n0.252612 0.770351 0.750996 O\n0.747388 0.270351 0.750996 O\n0.467578 0.080459 0.740918 O\n0.532422 0.580459 0.740918 O\n0.092096 0.251927 0.754881 O\n0.907904 0.751927 0.754881 O\n0.245874 0.354351 0.626130 O\n0.754126 0.854351 0.626130 O\n0.974263 0.512630 0.638042 O\n0.025737 0.012630 0.638042 O\n0.409126 0.541598 0.503914 O\n0.590874 0.041598 0.503914 O\n0.741422 0.118072 0.371985 O\n0.258578 0.618072 0.371985 O\n0.462775 0.291807 0.388812 O\n0.537225 0.791807 0.388812 O\n0.092957 0.131128 0.372666 O\n0.907043 0.631128 0.372666 O\n0.758632 0.517598 0.502806 O\n0.241368 0.017598 0.502806 O\n0.036260 0.384435 0.488061 O\n0.963740 0.884435 0.488061 O\n0.089697 0.508235 0.251575 O\n0.910303 0.008235 0.251575 O\n0.752064 0.058253 0.123396 O\n0.247936 0.558253 0.123396 O\n0.030114 0.255038 0.133698 O\n0.969886 0.755038 0.133698 O\n0.407727 0.072805 0.118800 O\n0.592273 0.572805 0.118800 O\n0.254926 0.018567 0.249665 O\n0.745074 0.518567 0.249665 O\n0.469132 0.326642 0.235152 O\n0.530868 0.826642 0.235152 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.0280808349740247,
"density_atomic": 0.0908246098772756,
"volume": 880.8185370473699,
"volume_molar": 6.6305165176456695,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -607.85505544,
"energy_per_atom": -7.598188193,
"energy_above_hull": null,
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"energy_uncorrected": -574.87905544,
"band_gap": 4.535,
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"total_magnetization": 6.27e-05,
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"updated_at": "2021-11-28T01:34:23.585000Z",
"spacegroup": 7
},
{
"id": "mp-1519927",
"created_at": "2022-09-04T14:39:22.693277Z",
"structure_string": "Ba2 Ca2 Tb2 Sn2 O12\n1.0\n5.952667 -0.003365 0.019919\n-0.002003 6.033460 -0.015612\n0.028985 -0.022035 8.468659\nBa Ca Tb Sn O\n2 2 2 2 12\ndirect\n0.994095 0.032030 0.250456 Ba\n0.005905 0.967970 0.749544 Ba\n0.509858 0.539462 0.254056 Ca\n0.490142 0.460538 0.745944 Ca\n0.500000 0.000000 -0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.000000 0.500000 -0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.204633 0.226650 0.963423 O\n0.308611 0.713555 0.557219 O\n0.795367 0.773350 0.036577 O\n0.691389 0.286445 0.442781 O\n0.282244 0.696370 0.939127 O\n0.222800 0.205456 0.529438 O\n0.717756 0.303630 0.060873 O\n0.777200 0.794544 0.470562 O\n0.436147 0.936105 0.260465 O\n0.108261 0.497460 0.238190 O\n0.563853 0.063895 0.739535 O\n0.891739 0.502540 0.761810 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-Ca-O-Sn-Tb",
"density": 6.016930030825581,
"density_atomic": 0.06575750093115344,
"volume": 304.1478115316385,
"volume_molar": 9.158104664447391,
"formula_full": "Ba2 Ca2 Tb2 Sn2 O12",
"formula_reduced": "BaCaTbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -142.0127611,
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"energy_uncorrected": -133.7687611,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.590000Z",
"spacegroup": 2
},
{
"id": "mp-1178953",
"created_at": "2022-09-04T14:39:31.264778Z",
"structure_string": "Tm2 O6\n1.0\n3.196754 -5.536940 0.000000\n3.196754 5.536940 0.000000\n0.000000 0.000000 3.360292\nTm O\n2 6\ndirect\n0.333333 0.666667 0.250000 Tm\n0.666667 0.333333 0.750000 Tm\n0.942444 0.578000 0.250000 O\n0.635556 0.057556 0.250000 O\n0.422000 0.364444 0.250000 O\n0.057556 0.422000 0.750000 O\n0.364444 0.942444 0.750000 O\n0.578000 0.635556 0.750000 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "O-Tm",
"density": 6.056440930828505,
"density_atomic": 0.06725180401154236,
"volume": 118.95591676064136,
"volume_molar": 8.95461593709282,
"formula_full": "Tm2 O6",
"formula_reduced": "TmO3",
"formula_anonymous": "AB3",
"energy": -55.41043979,
"energy_per_atom": -6.92630497375,
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"energy_uncorrected": -51.28843979,
"band_gap": 0.2035,
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"updated_at": "2021-11-28T01:34:23.591000Z",
"spacegroup": 176
},
{
"id": "mp-1198815",
"created_at": "2022-09-04T14:39:05.157343Z",
"structure_string": "B64 P16 H144 Ir8 C64 Cl8\n1.0\n10.142126 0.000000 -0.122511\n0.000000 16.958640 0.000000\n-0.055650 0.000000 25.491459\nB P H Ir C Cl\n64 16 144 8 64 8\ndirect\n0.535158 0.198695 0.575649 B\n0.464842 0.698695 0.924351 B\n0.464842 0.801305 0.424351 B\n0.535158 0.301305 0.075649 B\n0.489625 0.084882 0.652867 B\n0.510375 0.584882 0.847133 B\n0.510375 0.915118 0.347133 B\n0.489625 0.415118 0.152867 B\n0.440125 0.113693 0.586462 B\n0.559875 0.613693 0.913538 B\n0.559875 0.886307 0.413538 B\n0.440125 0.386307 0.086462 B\n0.680272 0.179884 0.601850 B\n0.319728 0.679884 0.898150 B\n0.319728 0.820116 0.398150 B\n0.680272 0.320116 0.101850 B\n0.639444 0.044548 0.656305 B\n0.360556 0.544548 0.843695 B\n0.360556 0.955452 0.343695 B\n0.639444 0.455452 0.156305 B\n0.602796 0.112741 0.559283 B\n0.397204 0.612741 0.940717 B\n0.397204 0.887259 0.440717 B\n0.602796 0.387259 0.059283 B\n0.712305 0.077692 0.599768 B\n0.287695 0.577692 0.900232 B\n0.287695 0.922308 0.400232 B\n0.712305 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0.095353 B\n0.755227 0.463078 0.404647 B\n0.755227 0.036922 0.904647 B\n0.244773 0.536922 0.595353 B\n0.294978 0.218601 0.700636 P\n0.705022 0.718601 0.799364 P\n0.705022 0.781399 0.299364 P\n0.294978 0.281399 0.200636 P\n0.594385 0.327360 0.680930 P\n0.405615 0.827360 0.819070 P\n0.405615 0.672640 0.319070 P\n0.594385 0.172640 0.180930 P\n0.871135 0.802976 0.050333 P\n0.128865 0.302976 0.449667 P\n0.128865 0.197024 0.949667 P\n0.871135 0.697024 0.550333 P\n0.085194 0.664592 0.100972 P\n0.914806 0.164592 0.399028 P\n0.914806 0.335408 0.899028 P\n0.085194 0.835408 0.600972 P\n0.367404 0.130998 0.770337 H\n0.632596 0.630998 0.729663 H\n0.632596 0.869002 0.229663 H\n0.367404 0.369002 0.270337 H\n0.372327 0.230848 0.791079 H\n0.627673 0.730848 0.708921 H\n0.627673 0.769152 0.208921 H\n0.372327 0.269152 0.291079 H\n0.217218 0.180241 0.787579 H\n0.782782 0.680241 0.712421 H\n0.782782 0.819759 0.212421 H\n0.217218 0.319759 0.287579 H\n0.190233 0.095126 0.671676 H\n0.809767 0.595126 0.828324 H\n0.809767 0.904874 0.328324 H\n0.190233 0.404874 0.171676 H\n0.080152 0.159034 0.706168 H\n0.919848 0.659034 0.793832 H\n0.919848 0.840966 0.293832 H\n0.080152 0.340966 0.206168 H\n0.120386 0.178737 0.639648 H\n0.879614 0.678737 0.860352 H\n0.879614 0.821263 0.360352 H\n0.120386 0.321263 0.139648 H\n0.267966 0.360133 0.720124 H\n0.732034 0.860133 0.779876 H\n0.732034 0.639867 0.279876 H\n0.267966 0.139867 0.220124 H\n0.164523 0.328269 0.667375 H\n0.835477 0.828269 0.832625 H\n0.835477 0.671731 0.332625 H\n0.164523 0.171731 0.167375 H\n0.123868 0.303427 0.733223 H\n0.876132 0.803427 0.766777 H\n0.876132 0.696573 0.266777 H\n0.123868 0.196573 0.233223 H\n0.658910 0.378289 0.595659 H\n0.341090 0.878289 0.904341 H\n0.341090 0.621711 0.404341 H\n0.658910 0.121711 0.095659 H\n0.524811 0.432835 0.621999 H\n0.475189 0.932835 0.878001 H\n0.475189 0.567165 0.378001 H\n0.524811 0.067165 0.121999 H\n0.688877 0.448248 0.647022 H\n0.311123 0.948248 0.852978 H\n0.311123 0.551752 0.352978 H\n0.688877 0.051752 0.147022 H\n0.514460 0.348499 0.770319 H\n0.485540 0.848499 0.729681 H\n0.485540 0.651501 0.229681 H\n0.514460 0.151501 0.270319 H\n0.605952 0.430353 0.746533 H\n0.394048 0.930353 0.753467 H\n0.394048 0.569647 0.253467 H\n0.605952 0.069647 0.246533 H\n0.440751 0.416537 0.725020 H\n0.559249 0.916537 0.774980 H\n0.559249 0.583463 0.274980 H\n0.440751 0.083463 0.225020 H\n0.768170 0.266604 0.735678 H\n0.231830 0.766604 0.764322 H\n0.231830 0.733396 0.264322 H\n0.768170 0.233396 0.235678 H\n0.826547 0.290139 0.672196 H\n0.173453 0.790139 0.827804 H\n0.173453 0.709861 0.327804 H\n0.826547 0.209861 0.172196 H\n0.802576 0.367530 0.718670 H\n0.197424 0.867530 0.781330 H\n0.197424 0.632470 0.281330 H\n0.802576 0.132470 0.218670 H\n0.779830 0.670653 0.066822 H\n0.220170 0.170653 0.433178 H\n0.220170 0.329347 0.933178 H\n0.779830 0.829347 0.566822 H\n0.704950 0.745457 0.105674 H\n0.295050 0.245457 0.394326 H\n0.295050 0.254543 0.894326 H\n0.704950 0.754543 0.605674 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{
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{
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"density": 7.167615475468456,
"density_atomic": 0.06718618751630921,
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"formula_full": "Ba2 La2 Tl1 Cu2 O9",
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"updated_at": "2021-11-28T01:34:23.604000Z",
"spacegroup": 139
},
{
"id": "mp-625275",
"created_at": "2022-09-04T14:39:26.843414Z",
"structure_string": "Fe4 H4 O8\n1.0\n2.981303 0.000000 0.000000\n0.000000 5.202950 0.000000\n0.000000 0.000000 14.232560\nFe H O\n4 4 8\ndirect\n0.250000 0.497684 0.684813 Fe\n0.250000 0.002316 0.184813 Fe\n0.750000 0.502316 0.315187 Fe\n0.750000 0.997684 0.815187 Fe\n0.250000 0.441351 0.460409 H\n0.250000 0.058649 0.960409 H\n0.750000 0.558649 0.539591 H\n0.750000 0.941351 0.039591 H\n0.250000 0.302560 0.260793 O\n0.250000 0.197440 0.760793 O\n0.750000 0.697440 0.739207 O\n0.750000 0.802560 0.239207 O\n0.250000 0.575714 0.412319 O\n0.250000 0.924286 0.912319 O\n0.750000 0.424286 0.587681 O\n0.750000 0.075714 0.087681 O\n",
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}
]
}