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{
"id": "mp-19981",
"created_at": "2022-09-04T14:47:07.532389Z",
"structure_string": "Gd4\n1.0\n1.806374 -3.128731 0.000000\n1.806374 3.128731 0.000000\n0.000000 0.000000 11.644222\nGd\n4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.333333 0.666667 0.250000 Gd\n0.666667 0.333333 0.750000 Gd\n",
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{
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"structure_string": "Hf1 Mg1 Zn2\n1.0\n-5.584692 5.618520 7.933105\n5.584692 -5.618520 7.933105\n5.584692 5.618520 -7.933105\nHf Mg Zn\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Mg\n0.000000 0.251739 0.251739 Zn\n0.000000 0.748261 0.748261 Zn\n",
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"volume": 995.6904723119472,
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"spacegroup": 71
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{
"id": "mp-982064",
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"structure_string": "Tl6 Br2\n1.0\n3.489443 -6.043893 0.000000\n3.489443 6.043893 0.000000\n0.000000 0.000000 6.269835\nTl Br\n6 2\ndirect\n0.167369 0.334738 0.250000 Tl\n0.665262 0.832631 0.250000 Tl\n0.167369 0.832631 0.250000 Tl\n0.832631 0.665262 0.750000 Tl\n0.334738 0.167369 0.750000 Tl\n0.832631 0.167369 0.750000 Tl\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n",
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"formula_full": "Tl6 Br2",
"formula_reduced": "Tl3Br",
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"updated_at": "2021-11-28T01:37:55.955000Z",
"spacegroup": 194
},
{
"id": "mp-1036235",
"created_at": "2022-09-04T14:47:07.536912Z",
"structure_string": "Mg14 Mn1 Co1 O16\n1.0\n8.540437 0.000000 0.000000\n0.000000 8.540437 0.000000\n0.000000 0.000000 4.294044\nMg Mn Co O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.252271 0.000000 0.500000 Mg\n0.747729 0.000000 0.500000 Mg\n0.252076 0.500000 0.500000 Mg\n0.747924 0.500000 0.500000 Mg\n0.000000 0.252271 0.500000 Mg\n0.500000 0.252076 0.500000 Mg\n0.000000 0.747729 0.500000 Mg\n0.500000 0.747924 0.500000 Mg\n0.250795 0.250795 0.000000 Mg\n0.749205 0.250795 0.000000 Mg\n0.250795 0.749205 0.000000 Mg\n0.749205 0.749205 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Co\n0.000000 0.257509 0.000000 O\n0.500000 0.249825 0.000000 O\n0.000000 0.742491 0.000000 O\n0.500000 0.750175 0.000000 O\n0.249634 0.249634 0.500000 O\n0.750366 0.249634 0.500000 O\n0.249634 0.750366 0.500000 O\n0.750366 0.750366 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.257509 0.000000 0.000000 O\n0.742491 0.000000 0.000000 O\n0.249825 0.500000 0.000000 O\n0.750175 0.500000 0.000000 O\n",
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"formula_full": "Mg14 Mn1 Co1 O16",
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"updated_at": "2021-11-28T01:37:56.333000Z",
"spacegroup": 123
},
{
"id": "mp-756440",
"created_at": "2022-09-04T14:47:07.542477Z",
"structure_string": "Er4 Pt4 O14\n1.0\n0.000000 5.118363 5.118363\n5.118363 0.000000 5.118363\n5.118363 5.118363 0.000000\nEr Pt O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Er\n0.625000 0.625000 0.625000 Er\n0.625000 0.125000 0.625000 Er\n0.125000 0.625000 0.625000 Er\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.032369 0.467631 0.467631 O\n0.782369 0.782369 0.217631 O\n0.782369 0.217631 0.217631 O\n0.750000 0.750000 0.750000 O\n0.032369 0.467631 0.032369 O\n0.467631 0.032369 0.467631 O\n0.032369 0.032369 0.467631 O\n0.500000 0.500000 0.500000 O\n0.217631 0.217631 0.782369 O\n0.217631 0.782369 0.217631 O\n0.782369 0.217631 0.782369 O\n0.467631 0.032369 0.032369 O\n0.467631 0.467631 0.032369 O\n0.217631 0.782369 0.782369 O\n",
"nsites": 22,
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"elements": [
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"O"
],
"chemical_system": "Er-O-Pt",
"density": 10.361345836735403,
"density_atomic": 0.08203504776220326,
"volume": 268.17806047693017,
"volume_molar": 7.340936495163029,
"formula_full": "Er4 Pt4 O14",
"formula_reduced": "Er2Pt2O7",
"formula_anonymous": "A2B2C7",
"energy": -166.34327495,
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"updated_at": "2021-11-28T01:37:53.619000Z",
"spacegroup": 227
},
{
"id": "mp-729644",
"created_at": "2022-09-04T14:47:07.542814Z",
"structure_string": "Cs4 Mn4 H96 S8 O80\n1.0\n12.372092 0.000000 0.000000\n0.000000 12.429677 0.000000\n0.000000 0.000000 12.538307\nCs Mn H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.229341 0.514896 0.227381 H\n0.770659 0.014896 0.272619 H\n0.270659 0.485104 0.727381 H\n0.729341 0.985104 0.772619 H\n0.770659 0.485104 0.772619 H\n0.229341 0.985104 0.727381 H\n0.729341 0.514896 0.272619 H\n0.270659 0.014896 0.227381 H\n0.191695 0.633401 0.214687 H\n0.808305 0.133401 0.285313 H\n0.308305 0.366599 0.714687 H\n0.691695 0.866599 0.785313 H\n0.808305 0.366599 0.785313 H\n0.191695 0.866599 0.714687 H\n0.691695 0.633401 0.285313 H\n0.308305 0.133401 0.214687 H\n0.269081 0.785077 0.011762 H\n0.730919 0.285077 0.488238 H\n0.230919 0.214923 0.511762 H\n0.769081 0.714923 0.988238 H\n0.730919 0.214923 0.988238 H\n0.269081 0.714923 0.511762 H\n0.769081 0.785077 0.488238 H\n0.230919 0.285077 0.011762 H\n0.279289 0.825928 0.129468 H\n0.720711 0.325928 0.370532 H\n0.220711 0.174072 0.629468 H\n0.779289 0.674072 0.870532 H\n0.720711 0.174072 0.870532 H\n0.279289 0.674072 0.629468 H\n0.779289 0.825928 0.370532 H\n0.220711 0.325928 0.129468 H\n0.499488 0.732322 0.279785 H\n0.500512 0.232322 0.220215 H\n0.000512 0.267678 0.779785 H\n0.999488 0.767678 0.720215 H\n0.500512 0.267678 0.720215 H\n0.499488 0.767678 0.779785 H\n0.999488 0.732322 0.220215 H\n0.000512 0.232322 0.279785 H\n0.379860 0.729215 0.318930 H\n0.620140 0.229215 0.181070 H\n0.120140 0.270785 0.818930 H\n0.879860 0.770785 0.681070 H\n0.620140 0.270785 0.681070 H\n0.379860 0.770785 0.818930 H\n0.879860 0.729215 0.181070 H\n0.120140 0.229215 0.318930 H\n0.483559 0.704232 0.933262 H\n0.516441 0.204232 0.566738 H\n0.016441 0.295768 0.433262 H\n0.983559 0.795768 0.066738 H\n0.516441 0.295768 0.066738 H\n0.483559 0.795768 0.433262 H\n0.983559 0.704232 0.566738 H\n0.016441 0.204232 0.933262 H\n0.530020 0.699680 0.060269 H\n0.469980 0.199680 0.439731 H\n0.969980 0.300320 0.560269 H\n0.030020 0.800320 0.939731 H\n0.469980 0.300320 0.939731 H\n0.530020 0.800320 0.560269 H\n0.030020 0.699680 0.439731 H\n0.969980 0.199680 0.060269 H\n0.567820 0.524179 0.217668 H\n0.432180 0.024179 0.282332 H\n0.932180 0.475821 0.717668 H\n0.067820 0.975821 0.782332 H\n0.432180 0.475821 0.782332 H\n0.567820 0.975821 0.717668 H\n0.067820 0.524179 0.282332 H\n0.932180 0.024179 0.217668 H\n0.444754 0.478488 0.216047 H\n0.555246 0.978488 0.283953 H\n0.055246 0.521512 0.716047 H\n0.944754 0.021512 0.783953 H\n0.555246 0.521512 0.783953 H\n0.444754 0.021512 0.716047 H\n0.944754 0.478488 0.283953 H\n0.055246 0.978488 0.216047 H\n0.293799 0.439783 0.025873 H\n0.706201 0.939783 0.474127 H\n0.206201 0.560217 0.525873 H\n0.793799 0.060217 0.974127 H\n0.706201 0.560217 0.974127 H\n0.293799 0.060217 0.525873 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O\n0.430308 0.273879 0.339526 O\n0.163925 0.939743 0.293660 O\n0.836075 0.439743 0.206340 O\n0.336075 0.060257 0.793660 O\n0.663925 0.560257 0.706340 O\n0.836075 0.060257 0.706340 O\n0.163925 0.560257 0.793660 O\n0.663925 0.939743 0.206340 O\n0.336075 0.439743 0.293660 O\n0.226860 0.830400 0.442243 O\n0.773140 0.330400 0.057757 O\n0.273140 0.169600 0.942243 O\n0.726860 0.669600 0.557757 O\n0.773140 0.169600 0.557757 O\n0.226860 0.669600 0.942243 O\n0.726860 0.830400 0.057757 O\n0.273140 0.330400 0.442243 O\n0.168673 0.558860 0.200308 O\n0.831327 0.058860 0.299692 O\n0.331327 0.441140 0.700308 O\n0.668673 0.941140 0.799692 O\n0.831327 0.441140 0.799692 O\n0.168673 0.941140 0.700308 O\n0.668673 0.558860 0.299692 O\n0.331327 0.058860 0.200308 O\n0.287872 0.849684 0.054712 O\n0.712128 0.349684 0.445288 O\n0.212128 0.150316 0.554712 O\n0.787872 0.650316 0.945288 O\n0.712128 0.150316 0.945288 O\n0.287872 0.650316 0.554712 O\n0.787872 0.849684 0.445288 O\n0.212128 0.349684 0.054712 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"nsites": 192,
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"formula_full": "Cs4 Mn4 H96 S8 O80",
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{
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"structure_string": "Er2 Al2 B28\n1.0\n-2.955702 4.114864 5.228127\n2.955702 -4.114864 5.228127\n2.955702 4.114864 -5.228127\nEr Al B\n2 2 28\ndirect\n0.097132 0.750000 0.347132 Er\n0.902868 0.250000 0.652868 Er\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.133689 0.167447 0.966242 B\n0.866311 0.832553 0.033758 B\n0.701206 0.667447 0.033758 B\n0.298794 0.332553 0.966242 B\n0.269406 0.644268 0.625138 B\n0.730594 0.355732 0.374862 B\n0.519130 0.144268 0.374862 B\n0.480870 0.855732 0.625138 B\n0.423164 0.590343 0.832820 B\n0.576836 0.409657 0.167180 B\n0.257523 0.090343 0.167180 B\n0.742477 0.909657 0.832820 B\n0.898652 0.898778 0.675396 B\n0.101348 0.776744 0.000126 B\n0.723382 0.398778 0.000126 B\n0.276618 0.276744 0.675396 B\n0.101348 0.101222 0.324604 B\n0.898652 0.223256 0.999874 B\n0.276618 0.601222 0.999874 B\n0.723382 0.723256 0.324604 B\n0.531802 0.332267 0.704132 B\n0.468198 0.172331 0.800466 B\n0.128135 0.832267 0.800466 B\n0.871865 0.672331 0.704132 B\n0.468198 0.667733 0.295868 B\n0.531802 0.827669 0.199534 B\n0.871865 0.167733 0.199534 B\n0.128135 0.327669 0.295868 B\n",
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