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{
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{
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"structure_string": "Fe2 Te2\n1.0\n2.052267 -3.554630 0.000000\n2.052267 3.554630 0.000000\n0.000000 0.000000 5.081185\nFe Te\n2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n",
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{
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"structure_string": "Cd1 Hg2\n1.0\n-2.052865 2.052865 4.492229\n2.052865 -2.052865 4.492229\n2.052865 2.052865 -4.492229\nCd Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.333281 0.333281 0.000000 Hg\n0.666719 0.666719 0.000000 Hg\n",
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{
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"structure_string": "Ag10 Hg2 Sb2 O12\n1.0\n3.021538 -5.233457 0.000000\n3.021538 5.233457 0.000000\n0.000000 0.000000 12.557375\nAg Hg Sb O\n10 2 2 12\ndirect\n0.000000 0.000000 0.878320 Ag\n0.000000 0.000000 0.378320 Ag\n0.000000 0.000000 0.121680 Ag\n0.000000 0.000000 0.621680 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.666667 0.333333 0.750000 Hg\n0.333333 0.666667 0.250000 Hg\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n0.604883 0.651210 0.842138 O\n0.046327 0.395117 0.842138 O\n0.348790 0.953673 0.842138 O\n0.953673 0.348790 0.342138 O\n0.395117 0.046327 0.342138 O\n0.651210 0.604883 0.342138 O\n0.395117 0.348790 0.157862 O\n0.953673 0.604883 0.157862 O\n0.651210 0.046327 0.157862 O\n0.046327 0.651210 0.657862 O\n0.604883 0.953673 0.657862 O\n0.348790 0.395117 0.657862 O\n",
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{
"id": "mp-1034026",
"created_at": "2022-09-04T14:41:05.370500Z",
"structure_string": "Mg14 Ti1 B1 O16\n1.0\n8.579758 0.000000 0.000000\n0.000000 8.603517 0.000000\n0.000000 0.000000 4.247493\nMg Ti B O\n14 1 1 16\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.259857 0.500000 Mg\n-0.000000 0.740143 0.500000 Mg\n0.500000 0.252296 0.500000 Mg\n0.500000 0.747704 0.500000 Mg\n0.252691 0.000000 0.500000 Mg\n0.246483 0.500000 0.500000 Mg\n0.747309 0.000000 0.500000 Mg\n0.753517 0.500000 0.500000 Mg\n0.250210 0.257425 -0.000000 Mg\n0.250210 0.742575 0.000000 Mg\n0.749790 0.257425 -0.000000 Mg\n0.749790 0.742575 0.000000 Mg\n-0.000000 0.000000 -0.000000 Ti\n-0.000000 0.500000 -0.000000 B\n0.247624 0.000000 -0.000000 O\n0.264995 0.500000 -0.000000 O\n0.752376 0.000000 0.000000 O\n0.735005 0.500000 0.000000 O\n0.248045 0.249280 0.500000 O\n0.248045 0.750720 0.500000 O\n0.751955 0.249280 0.500000 O\n0.751955 0.750720 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.230884 -0.000000 O\n-0.000000 0.769116 -0.000000 O\n0.500000 0.245660 -0.000000 O\n0.500000 0.754340 -0.000000 O\n",
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{
"id": "mp-1522681",
"created_at": "2022-09-04T14:41:05.373709Z",
"structure_string": "K1 Nd1 V4 O12\n1.0\n0.000000 3.612898 4.909417\n0.000000 -3.612898 4.909417\n7.251550 0.000000 0.000000\nK Nd V O\n1 1 4 12\ndirect\n0.027041 0.027041 -0.000000 K\n0.564705 0.564705 0.500000 Nd\n0.534264 0.043619 0.748062 V\n0.534264 0.043619 0.251938 V\n0.043619 0.534264 0.251938 V\n0.043619 0.534264 0.748062 V\n0.694768 0.221837 0.721379 O\n0.221837 0.694768 0.721379 O\n0.221837 0.694768 0.278621 O\n0.694768 0.221837 0.278621 O\n0.734018 0.734018 0.740407 O\n0.240974 0.240974 0.751178 O\n0.240974 0.240974 0.248822 O\n0.734018 0.734018 0.259593 O\n0.520382 0.005436 -0.000000 O\n0.471958 0.973918 0.500000 O\n0.005436 0.520382 -0.000000 O\n0.973918 0.471958 0.500000 O\n",
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{
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"structure_string": "Tb1 Fe4 Cu3 O12\n1.0\n-3.728166 3.728166 3.728166\n3.728166 -3.728166 3.728166\n3.728166 3.728166 -3.728166\nTb Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.165095 0.856898 0.691803 O\n0.834905 0.143102 0.308197 O\n0.834905 0.526708 0.691803 O\n0.165095 0.473292 0.308197 O\n0.856898 0.691803 0.165095 O\n0.143102 0.308197 0.834905 O\n0.526708 0.691803 0.834905 O\n0.473292 0.308197 0.165095 O\n0.691803 0.165095 0.856898 O\n0.308197 0.834905 0.143102 O\n0.691803 0.834905 0.526708 O\n0.308197 0.165095 0.473292 O\n",
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{
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{
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"structure_string": "Nd16 Ni12 O40\n1.0\n5.445330 0.000000 -0.056378\n0.000000 5.526719 0.000000\n-0.022452 0.000000 27.697330\nNd Ni O\n16 12 40\ndirect\n0.458244 0.492754 0.568517 Nd\n0.541756 0.507246 0.431483 Nd\n0.011519 0.015830 0.699959 Nd\n0.958244 0.007246 0.568517 Nd\n0.044295 0.507119 0.931571 Nd\n0.501494 0.016108 0.199754 Nd\n0.511519 0.484170 0.699959 Nd\n0.498505 0.983892 0.800246 Nd\n0.455705 0.007119 0.068429 Nd\n0.001494 0.483892 0.199754 Nd\n0.998506 0.516108 0.800246 Nd\n0.988481 0.984170 0.300041 Nd\n0.041756 0.992754 0.431483 Nd\n0.955705 0.492881 0.068429 Nd\n0.544295 0.992881 0.931571 Nd\n0.488481 0.515830 0.300041 Nd\n0.494814 0.995739 0.640080 Ni\n0.988612 0.995658 0.139965 Ni\n0.011388 0.004342 0.860035 Ni\n0.005186 0.495739 0.359920 Ni\n0.500000 0.500000 0.000000 Ni\n0.488612 0.504342 0.139965 Ni\n0.511388 0.495658 0.860035 Ni\n0.994814 0.504261 0.640080 Ni\n0.500000 0.000000 0.500000 Ni\n0.505186 0.004261 0.359920 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.011250 0.917270 0.068348 O\n0.014921 0.938540 0.782364 O\n0.514921 0.561460 0.782364 O\n0.485079 0.438540 0.217636 O\n0.509524 0.938450 0.282228 O\n0.488750 0.417270 0.931652 O\n0.511250 0.582730 0.068348 O\n0.269659 0.736491 0.368831 O\n0.703877 0.213431 0.012745 O\n0.203877 0.286569 0.012745 O\n0.751249 0.241159 0.848166 O\n0.727162 0.239470 0.131296 O\n0.769659 0.763509 0.368831 O\n0.985079 0.061460 0.217636 O\n0.988750 0.082730 0.931652 O\n0.772838 0.739470 0.868704 O\n0.009524 0.561550 0.282228 O\n0.758353 0.762361 0.651901 O\n0.792711 0.787858 0.487321 O\n0.230341 0.236491 0.631169 O\n0.292711 0.712142 0.487321 O\n0.985043 0.417406 0.431553 O\n0.258353 0.737639 0.651901 O\n0.251249 0.258841 0.848166 O\n0.207289 0.212142 0.512679 O\n0.707289 0.287858 0.512679 O\n0.248751 0.758841 0.151834 O\n0.490476 0.061550 0.717772 O\n0.272838 0.760530 0.868704 O\n0.741647 0.262361 0.348099 O\n0.227162 0.260530 0.131296 O\n0.241647 0.237639 0.348099 O\n0.014957 0.582594 0.568447 O\n0.296123 0.786569 0.987255 O\n0.990476 0.438450 0.717772 O\n0.730341 0.263509 0.631169 O\n0.485043 0.082594 0.431553 O\n0.514957 0.917406 0.568447 O\n0.748751 0.741159 0.151834 O\n0.796123 0.713431 0.987255 O\n",
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"updated_at": "2021-11-28T01:35:10.991000Z",
"spacegroup": 14
},
{
"id": "mp-555726",
"created_at": "2022-09-04T14:41:05.383665Z",
"structure_string": "Na4 Cl4 O12\n1.0\n7.239993 0.000000 0.000000\n0.000000 7.239993 0.000000\n0.000000 0.000000 7.239993\nNa Cl O\n4 4 12\ndirect\n0.081979 0.418021 0.581979 Na\n0.418021 0.581979 0.081979 Na\n0.918021 0.918021 0.918021 Na\n0.581979 0.081979 0.418021 Na\n0.266183 0.766183 0.733817 Cl\n0.766183 0.733817 0.266183 Cl\n0.733817 0.266183 0.766183 Cl\n0.233817 0.233817 0.233817 Cl\n0.250332 0.838905 0.928898 O\n0.428898 0.249668 0.161095 O\n0.749668 0.338906 0.571102 O\n0.928898 0.250332 0.838905 O\n0.071102 0.750332 0.661095 O\n0.838905 0.928898 0.250332 O\n0.338906 0.571102 0.749668 O\n0.750332 0.661095 0.071102 O\n0.661095 0.071102 0.750332 O\n0.571102 0.749668 0.338906 O\n0.161095 0.428898 0.249668 O\n0.249668 0.161095 0.428898 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-Na-O",
"density": 1.8629597444483448,
"density_atomic": 0.05270059964244723,
"volume": 379.5023232314643,
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"formula_full": "Na4 Cl4 O12",
"formula_reduced": "NaClO3",
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},
{
"id": "mp-674320",
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"structure_string": "Ce9 Dy1 O20\n1.0\n6.671288 0.000000 0.000000\n-2.203433 7.385401 0.000000\n-1.133234 -2.340619 8.226889\nCe Dy O\n9 1 20\ndirect\n0.800764 0.601611 0.601704 Ce\n0.000000 0.500000 0.000000 Ce\n0.599423 0.198607 0.198468 Ce\n0.800571 0.099691 0.601790 Ce\n0.601853 0.701107 0.199143 Ce\n0.199236 0.398389 0.398296 Ce\n0.398147 0.298893 0.800857 Ce\n0.199429 0.900309 0.398210 Ce\n0.400577 0.801393 0.801532 Ce\n0.000000 0.000000 0.000000 Dy\n0.850071 0.324844 0.450383 O\n0.648010 0.924354 0.050576 O\n0.949648 0.773665 0.151032 O\n0.850353 0.825472 0.450163 O\n0.449769 0.524580 0.650070 O\n0.649429 0.425133 0.049653 O\n0.749335 0.374724 0.750058 O\n0.251341 0.125755 0.251570 O\n0.449609 0.025206 0.649708 O\n0.949910 0.276814 0.151091 O\n0.550391 0.974794 0.350292 O\n0.050090 0.723186 0.848909 O\n0.250665 0.625276 0.249942 O\n0.748659 0.874245 0.748430 O\n0.350571 0.574867 0.950347 O\n0.050352 0.226335 0.848968 O\n0.550231 0.475420 0.349930 O\n0.149647 0.174528 0.549837 O\n0.351990 0.075646 0.949424 O\n0.149929 0.675156 0.549617 O\n",
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"elements": [
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"Dy",
"O"
],
"chemical_system": "Ce-Dy-O",
"density": 7.142653985704589,
"density_atomic": 0.07401194996722654,
"volume": 405.3399486607824,
"volume_molar": 8.136714088288016,
"formula_full": "Ce9 Dy1 O20",
"formula_reduced": "Ce9DyO20",
"formula_anonymous": "AB9C20",
"energy": -272.52444437,
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"updated_at": "2021-11-28T01:35:21.566000Z",
"spacegroup": 2
}
]
}