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{
"id": "mp-652663",
"created_at": "2022-09-04T14:41:47.027355Z",
"structure_string": "K4 Pt2 S30\n1.0\n5.041363 7.791087 0.000000\n-5.041363 7.791087 0.000000\n0.000000 0.148422 12.837729\nK Pt S\n4 2 30\ndirect\n0.767966 0.650598 0.142103 K\n0.650598 0.767966 0.642103 K\n0.946613 0.278037 0.395099 K\n0.278037 0.946613 0.895099 K\n0.200672 0.777273 0.249065 Pt\n0.777273 0.200672 0.749065 Pt\n0.559215 0.407778 0.280123 S\n0.407778 0.559215 0.780123 S\n0.593295 0.358751 0.119888 S\n0.358751 0.593295 0.619888 S\n0.345356 0.134203 0.376457 S\n0.134203 0.345356 0.876457 S\n0.347066 0.938763 0.459875 S\n0.938763 0.347066 0.959875 S\n0.152000 0.903994 0.419572 S\n0.903994 0.152000 0.919572 S\n0.478751 0.646653 0.293905 S\n0.646653 0.478751 0.793905 S\n0.359425 0.433063 0.073845 S\n0.433063 0.359425 0.573845 S\n0.257926 0.673038 0.072734 S\n0.673038 0.257926 0.572734 S\n0.213522 0.013805 0.174474 S\n0.013805 0.213522 0.674474 S\n0.406513 0.042128 0.226720 S\n0.042128 0.406513 0.726720 S\n0.145270 0.556100 0.307591 S\n0.556100 0.145270 0.807591 S\n0.794004 0.971680 0.335191 S\n0.971680 0.794004 0.835191 S\n0.012568 0.624695 0.439430 S\n0.624695 0.012568 0.939430 S\n0.922837 0.911056 0.201500 S\n0.911056 0.922837 0.701500 S\n0.779417 0.763772 0.391426 S\n0.763772 0.779417 0.891426 S\n",
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"formula_full": "K4 Pt2 S30",
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"updated_at": "2021-11-28T01:35:24.154000Z",
"spacegroup": 9
},
{
"id": "mp-1330301",
"created_at": "2022-09-04T14:41:47.029875Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.757898 0.000000 0.000000\n2.879191 5.345700 0.000000\n1.439468 1.547082 9.680003\nLi Mn O\n9 7 16\ndirect\n0.257246 0.134344 0.239540 Li\n0.254758 0.372244 0.749801 Li\n0.257388 0.627675 0.250223 Li\n0.745242 0.627756 0.250199 Li\n0.742754 0.865656 0.760460 Li\n0.749114 0.119514 0.242854 Li\n0.250886 0.880486 0.757146 Li\n0.742612 0.372325 0.749777 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000191 0.249852 0.498119 Mn\n0.999809 0.750148 0.501881 Mn\n0.499376 0.750690 0.502970 Mn\n0.500000 0.000000 0.000000 Mn\n0.500624 0.249310 0.497030 Mn\n0.140400 0.839808 0.117964 O\n0.141343 0.089445 0.615819 O\n0.105985 0.286157 0.103331 O\n0.628550 0.286186 0.103330 O\n0.637795 0.586181 0.621705 O\n0.637096 0.831086 0.113829 O\n0.137195 0.584997 0.620552 O\n0.639981 0.089175 0.616135 O\n0.362205 0.413819 0.378295 O\n0.371450 0.713814 0.896670 O\n0.360019 0.910825 0.383865 O\n0.858657 0.910555 0.384181 O\n0.859600 0.160192 0.882036 O\n0.862805 0.415003 0.379448 O\n0.362904 0.168914 0.886171 O\n0.894015 0.713843 0.896669 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.918106770718099,
"density_atomic": 0.1074004093594329,
"volume": 297.950447217634,
"volume_molar": 5.60718603952982,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -152.35678544,
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"updated_at": "2021-11-28T01:35:39.479000Z",
"spacegroup": 2
},
{
"id": "mp-31324",
"created_at": "2022-09-04T14:41:47.030728Z",
"structure_string": "Li4 In2\n1.0\n2.356656 -5.015766 0.000000\n2.356656 5.015766 0.000000\n0.000000 0.000000 4.734280\nLi In\n4 2\ndirect\n0.242471 0.757529 0.250000 Li\n0.757529 0.242471 0.750000 Li\n0.589359 0.410641 0.250000 Li\n0.410641 0.589359 0.750000 Li\n0.910775 0.089225 0.250000 In\n0.089225 0.910775 0.750000 In\n",
"nsites": 6,
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"elements": [
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"chemical_system": "In-Li",
"density": 3.818917214130725,
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"volume": 111.9224983881017,
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"formula_full": "Li4 In2",
"formula_reduced": "Li2In",
"formula_anonymous": "AB2",
"energy": -14.85473284,
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"updated_at": "2021-11-28T01:35:26.635000Z",
"spacegroup": 63
},
{
"id": "mp-1195878",
"created_at": "2022-09-04T14:41:47.033615Z",
"structure_string": "Nd2 Mg40 Ni4\n1.0\n0.000000 7.923064 7.923064\n7.923064 0.000000 7.923064\n7.923064 7.923064 0.000000\nNd Mg Ni\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Nd\n0.750000 0.750000 0.750000 Nd\n0.413405 0.679040 0.953778 Mg\n0.679040 0.413405 0.953778 Mg\n0.570960 0.836595 0.296222 Mg\n0.836595 0.570960 0.296222 Mg\n0.953778 0.953778 0.679040 Mg\n0.953778 0.953778 0.413405 Mg\n0.296222 0.296222 0.836595 Mg\n0.296222 0.296222 0.570960 Mg\n0.625000 0.625000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n0.125000 0.625000 0.625000 Mg\n0.625000 0.125000 0.625000 Mg\n0.132141 0.132141 0.867859 Mg\n0.117859 0.117859 0.382141 Mg\n0.867859 0.867859 0.132141 Mg\n0.382141 0.382141 0.117859 Mg\n0.953778 0.679040 0.953778 Mg\n0.679040 0.953778 0.413405 Mg\n0.570960 0.296222 0.836595 Mg\n0.296222 0.570960 0.296222 Mg\n0.953778 0.679040 0.413405 Mg\n0.679040 0.953778 0.953778 Mg\n0.570960 0.296222 0.296222 Mg\n0.296222 0.570960 0.836595 Mg\n0.413405 0.953778 0.679040 Mg\n0.953778 0.413405 0.953778 Mg\n0.296222 0.836595 0.296222 Mg\n0.836595 0.296222 0.570960 Mg\n0.413405 0.953778 0.953778 Mg\n0.953778 0.413405 0.679040 Mg\n0.296222 0.836595 0.570960 Mg\n0.836595 0.296222 0.296222 Mg\n0.132141 0.867859 0.132141 Mg\n0.867859 0.132141 0.867859 Mg\n0.382141 0.117859 0.382141 Mg\n0.117859 0.382141 0.117859 Mg\n0.132141 0.867859 0.867859 Mg\n0.867859 0.132141 0.132141 Mg\n0.382141 0.117859 0.117859 Mg\n0.117859 0.382141 0.382141 Mg\n0.125000 0.125000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n",
"nsites": 46,
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"elements": [
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"Mg",
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],
"chemical_system": "Mg-Nd-Ni",
"density": 2.4963973557645396,
"density_atomic": 0.04624324946605331,
"volume": 994.7397843174522,
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"formula_full": "Nd2 Mg40 Ni4",
"formula_reduced": "Nd(Mg10Ni)2",
"formula_anonymous": "AB2C20",
"energy": -99.86809904,
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"updated_at": "2021-11-28T01:35:23.947000Z",
"spacegroup": 227
},
{
"id": "mp-1196426",
"created_at": "2022-09-04T14:41:47.048901Z",
"structure_string": "Yb22 Al2 Sb18\n1.0\n-5.901263 6.214069 8.415371\n5.901263 -6.214069 8.415371\n5.901263 6.214069 -8.415371\nYb Al Sb\n22 2 18\ndirect\n0.043806 0.288375 0.124999 Yb\n0.163376 0.918808 0.875001 Yb\n0.543806 0.418808 0.755432 Yb\n0.663376 0.788375 0.244568 Yb\n0.400407 0.530515 0.236387 Yb\n0.294128 0.164020 0.763613 Yb\n0.900407 0.664020 0.869892 Yb\n0.794128 0.030515 0.130108 Yb\n0.802569 0.638204 0.489509 Yb\n0.148695 0.313059 0.510491 Yb\n0.302569 0.813059 0.164364 Yb\n0.648695 0.138204 0.835636 Yb\n0.861651 0.545148 0.137161 Yb\n0.407987 0.724490 0.862839 Yb\n0.361651 0.224490 0.316503 Yb\n0.907987 0.045148 0.683497 Yb\n0.539019 0.245419 0.153871 Yb\n0.091547 0.385148 0.846129 Yb\n0.039019 0.885148 0.293600 Yb\n0.591547 0.745419 0.706400 Yb\n0.297920 0.797920 0.500000 Yb\n0.797920 0.297920 0.500000 Yb\n0.580398 0.080398 0.500000 Al\n0.080398 0.580398 0.500000 Al\n0.223250 0.223250 0.000000 Sb\n0.723250 0.723250 0.000000 Sb\n0.586969 0.843516 0.486175 Sb\n0.357340 0.100794 0.513825 Sb\n0.086969 0.600794 0.743454 Sb\n0.857340 0.343516 0.256546 Sb\n0.587504 0.441902 0.074342 Sb\n0.367561 0.513162 0.925658 Sb\n0.087504 0.013162 0.145601 Sb\n0.867561 0.941902 0.854399 Sb\n0.027281 0.809918 0.509492 Sb\n0.300426 0.517790 0.490508 Sb\n0.527281 0.017790 0.217364 Sb\n0.800426 0.309918 0.782636 Sb\n0.470349 0.971608 0.856281 Sb\n0.115327 0.614068 0.143719 Sb\n0.970349 0.114068 0.498741 Sb\n0.615327 0.471608 0.501259 Sb\n",
"nsites": 42,
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"elements": [
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],
"chemical_system": "Al-Sb-Yb",
"density": 8.142002880099476,
"density_atomic": 0.034024753739234144,
"volume": 1234.3954146410044,
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"formula_full": "Yb22 Al2 Sb18",
"formula_reduced": "Yb11AlSb9",
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"energy": -160.09122071,
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"updated_at": "2021-11-28T01:35:39.998000Z",
"spacegroup": 45
},
{
"id": "mp-540591",
"created_at": "2022-09-04T14:41:47.055720Z",
"structure_string": "Na8 Fe4 H16 C20 N24 O12\n1.0\n6.173650 0.000000 0.000000\n0.000000 11.947176 0.000000\n0.000000 0.000000 15.633413\nNa Fe H C N O\n8 4 16 20 24 12\ndirect\n0.500000 0.500000 0.621232 Na\n0.500000 0.500000 0.378768 Na\n0.000000 0.500000 0.754366 Na\n0.000000 0.000000 0.878768 Na\n0.000000 0.000000 0.121232 Na\n0.500000 0.000000 0.745634 Na\n0.000000 0.500000 0.245634 Na\n0.500000 0.000000 0.254366 Na\n0.999520 0.780454 0.500000 Fe\n0.000480 0.219546 0.500000 Fe\n0.500480 0.280454 0.000000 Fe\n0.499520 0.719546 0.000000 Fe\n0.055256 0.122060 0.726112 H\n0.314398 0.699646 0.288411 H\n0.944744 0.877940 0.726112 H\n0.555256 0.377940 0.226112 H\n0.814398 0.800354 0.211589 H\n0.314398 0.699646 0.711589 H\n0.685602 0.300354 0.711589 H\n0.185602 0.199646 0.788411 H\n0.814398 0.800354 0.788411 H\n0.685602 0.300354 0.288411 H\n0.444744 0.622060 0.773888 H\n0.055256 0.122060 0.273888 H\n0.555256 0.377940 0.773888 H\n0.444744 0.622060 0.226112 H\n0.185602 0.199646 0.211589 H\n0.944744 0.877940 0.273888 H\n0.346016 0.359858 0.911697 C\n0.153984 0.859858 0.588303 C\n0.653984 0.640142 0.088303 C\n0.346016 0.359858 0.088303 C\n0.604442 0.180355 0.087070 C\n0.104442 0.319645 0.412930 C\n0.846016 0.140142 0.588303 C\n0.653984 0.640142 0.911697 C\n0.895558 0.680355 0.587070 C\n0.604442 0.180355 0.912930 C\n0.846016 0.140142 0.411697 C\n0.246713 0.683831 0.500000 C\n0.746713 0.816169 0.000000 C\n0.753287 0.316169 0.500000 C\n0.395558 0.819645 0.087070 C\n0.104442 0.319645 0.587070 C\n0.395558 0.819645 0.912930 C\n0.895558 0.680355 0.412930 C\n0.253287 0.183831 0.000000 C\n0.153984 0.859858 0.411697 C\n0.275076 0.642566 0.000000 N\n0.666444 0.120313 0.858686 N\n0.251726 0.404278 0.855746 N\n0.833556 0.620313 0.358686 N\n0.775076 0.857434 0.500000 N\n0.751726 0.095722 0.355746 N\n0.748274 0.595722 0.855746 N\n0.102319 0.124334 0.000000 N\n0.602319 0.375666 0.500000 N\n0.333556 0.879687 0.141314 N\n0.251726 0.404278 0.144254 N\n0.833556 0.620313 0.641314 N\n0.248274 0.904278 0.644254 N\n0.224924 0.142566 0.500000 N\n0.166444 0.379687 0.641314 N\n0.751726 0.095722 0.644254 N\n0.166444 0.379687 0.358686 N\n0.748274 0.595722 0.144254 N\n0.248274 0.904278 0.355746 N\n0.897681 0.875666 0.000000 N\n0.666444 0.120313 0.141314 N\n0.724924 0.357434 0.000000 N\n0.397681 0.624334 0.500000 N\n0.333556 0.879687 0.858686 N\n0.328625 0.622039 0.269085 O\n0.171375 0.122039 0.230915 O\n0.828625 0.877961 0.769085 O\n0.328625 0.622039 0.730915 O\n0.613611 0.904997 0.500000 O\n0.171375 0.122039 0.769085 O\n0.828625 0.877961 0.230915 O\n0.671375 0.377961 0.269085 O\n0.113611 0.595003 0.000000 O\n0.671375 0.377961 0.730915 O\n0.386389 0.095003 0.500000 O\n0.886389 0.404997 0.000000 O\n",
"nsites": 84,
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"elements": [
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"H",
"C",
"N",
"O"
],
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"volume": 1153.0843220192746,
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"formula_full": "Na8 Fe4 H16 C20 N24 O12",
"formula_reduced": "Na2FeH4C5(N2O)3",
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"energy": -571.87710824,
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"updated_at": "2021-11-28T01:35:24.488000Z",
"spacegroup": 58
},
{
"id": "mp-1001827",
"created_at": "2022-09-04T14:41:47.087843Z",
"structure_string": "Ir1 C1\n1.0\n1.525126 -2.641596 0.000000\n1.525126 2.641596 0.000000\n0.000000 0.000000 2.673382\nIr C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ir\n0.333333 0.666667 0.500000 C\n",
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{
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{
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"structure_string": "Hf1 Mg30 Fe1 O32\n1.0\n8.601983 0.000000 0.000000\n0.000000 8.601983 0.000000\n0.000000 0.000000 8.627637\nHf Mg Fe O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.253619 0.240302 Mg\n0.000000 0.253619 0.759698 Mg\n0.000000 0.746381 0.240302 Mg\n0.000000 0.746381 0.759698 Mg\n0.500000 0.250523 0.248146 Mg\n0.500000 0.250523 0.751854 Mg\n0.500000 0.749477 0.248146 Mg\n0.500000 0.749477 0.751854 Mg\n0.253619 0.000000 0.240302 Mg\n0.253619 0.000000 0.759698 Mg\n0.250523 0.500000 0.248146 Mg\n0.250523 0.500000 0.751854 Mg\n0.746381 0.000000 0.240302 Mg\n0.746381 0.000000 0.759698 Mg\n0.749477 0.500000 0.248146 Mg\n0.749477 0.500000 0.751854 Mg\n0.250272 0.250272 0.000000 Mg\n0.256012 0.256012 0.500000 Mg\n0.250272 0.749728 0.000000 Mg\n0.256012 0.743988 0.500000 Mg\n0.749728 0.250272 0.000000 Mg\n0.743988 0.256012 0.500000 Mg\n0.749728 0.749728 0.000000 Mg\n0.743988 0.743988 0.500000 Mg\n0.000000 0.000000 0.000000 Fe\n0.262584 0.000000 0.000000 O\n0.246007 0.000000 0.500000 O\n0.251571 0.500000 0.000000 O\n0.249384 0.500000 0.500000 O\n0.737416 0.000000 0.000000 O\n0.753993 0.000000 0.500000 O\n0.748429 0.500000 0.000000 O\n0.750616 0.500000 0.500000 O\n0.249000 0.249000 0.250960 O\n0.249000 0.249000 0.749040 O\n0.249000 0.751000 0.250960 O\n0.249000 0.751000 0.749040 O\n0.751000 0.249000 0.250960 O\n0.751000 0.249000 0.749040 O\n0.751000 0.751000 0.250960 O\n0.751000 0.751000 0.749040 O\n0.000000 0.000000 0.263763 O\n0.000000 0.000000 0.736237 O\n0.000000 0.500000 0.253666 O\n0.000000 0.500000 0.746334 O\n0.500000 0.000000 0.253666 O\n0.500000 0.000000 0.746334 O\n0.500000 0.500000 0.251522 O\n0.500000 0.500000 0.748478 O\n0.000000 0.262584 0.000000 O\n0.000000 0.246007 0.500000 O\n0.000000 0.737416 0.000000 O\n0.000000 0.753993 0.500000 O\n0.500000 0.251571 0.000000 O\n0.500000 0.249384 0.500000 O\n0.500000 0.748429 0.000000 O\n0.500000 0.750616 0.500000 O\n",
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{
"id": "mp-1176215",
"created_at": "2022-09-04T14:41:47.161874Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.983733 0.000000 0.000000\n-0.111897 5.061583 0.000000\n-0.883786 -0.890272 19.064190\nLi Mn Co O\n9 2 5 16\ndirect\n0.011430 0.606105 0.873659 Li\n0.492229 0.754375 0.749582 Li\n0.997819 0.874333 0.626136 Li\n0.497529 0.000269 0.501186 Li\n0.000621 0.125671 0.374959 Li\n0.502922 0.248086 0.250450 Li\n0.991904 0.381435 0.126658 Li\n0.504184 0.491752 0.995547 Li\n0.488308 0.140927 0.876624 Li\n0.005239 0.004442 0.996305 Mn\n0.507453 0.626139 0.375907 Mn\n0.997537 0.249605 0.754942 Co\n0.493133 0.369463 0.625834 Co\n0.990076 0.498952 0.501602 Co\n0.001152 0.750913 0.248309 Co\n0.507692 0.868416 0.123950 Co\n0.486968 0.837799 0.945107 O\n0.999939 0.971560 0.804446 O\n0.535221 0.082002 0.687243 O\n0.986891 0.209467 0.562326 O\n0.527409 0.332096 0.438962 O\n0.044084 0.454452 0.310385 O\n0.489498 0.582233 0.186409 O\n0.038133 0.711481 0.064381 O\n0.472362 0.430971 0.807435 O\n0.004910 0.529039 0.688924 O\n0.457040 0.665666 0.563528 O\n0.970860 0.793027 0.440168 O\n0.514569 0.918735 0.311775 O\n0.965815 0.042787 0.185712 O\n0.523636 0.150931 0.058065 O\n0.993444 0.296874 0.943482 O\n",
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{
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"structure_string": "Sr6 Ru4 O14\n1.0\n2.796188 -10.402131 0.000000\n2.796188 10.402131 0.000000\n0.000000 0.000000 5.593237\nSr Ru O\n6 4 14\ndirect\n0.185826 0.814174 0.000000 Sr\n0.814174 0.185826 0.000000 Sr\n0.314174 0.685826 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.685826 0.314174 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.902367 0.097633 0.500000 Ru\n0.402367 0.597633 0.000000 Ru\n0.597633 0.402367 0.000000 Ru\n0.097633 0.902367 0.500000 Ru\n0.190420 0.383272 0.287056 O\n0.309580 0.116728 0.212944 O\n0.616728 0.809580 0.712944 O\n0.383272 0.190420 0.712944 O\n0.804778 0.195222 0.500000 O\n0.809580 0.616728 0.287056 O\n0.195222 0.804778 0.500000 O\n0.695222 0.304778 0.000000 O\n0.690420 0.883272 0.212944 O\n0.304778 0.695222 0.000000 O\n0.000000 0.000000 0.500000 O\n0.883272 0.690420 0.787056 O\n0.500000 0.500000 0.000000 O\n0.116728 0.309580 0.787056 O\n",
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{
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"structure_string": "Ca4 La2 Ga2 Cu4 O14\n1.0\n-5.415687 0.000000 0.000000\n-0.006799 -5.573575 0.000000\n2.684554 2.697072 11.198225\nCa La Ga Cu O\n4 2 2 4 14\ndirect\n0.654026 0.615238 0.299620 Ca\n0.156269 0.189734 0.303295 Ca\n0.851371 0.817292 0.696412 Ca\n0.498582 0.509850 0.009064 Ca\n0.350082 0.374153 0.703219 La\n0.995501 0.000284 0.002398 La\n0.280110 0.813293 0.495714 Ga\n0.775504 0.178979 0.495979 Ga\n0.418516 0.928198 0.850862 Cu\n0.570703 0.076537 0.155494 Cu\n0.070406 0.581188 0.154592 Cu\n0.919276 0.422167 0.852628 Cu\n0.270287 0.756242 0.642128 O\n0.620767 0.247597 0.355250 O\n0.123121 0.608026 0.355846 O\n0.776072 0.389490 0.641173 O\n0.179816 0.673565 0.862121 O\n0.312109 0.321667 0.135181 O\n0.811354 0.318449 0.135928 O\n0.673764 0.679614 0.862121 O\n0.666196 0.172801 0.846063 O\n0.819630 0.827733 0.150337 O\n0.318877 0.825091 0.149911 O\n0.167776 0.174294 0.845971 O\n0.636287 0.867357 0.500865 O\n0.134195 0.131160 0.497826 O\n",
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]
}