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{
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{
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{
"id": "mp-1232246",
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"structure_string": "Ce4 Mg2 S8\n1.0\n0.000000 5.739280 5.739280\n5.739280 0.000000 5.739280\n5.739280 5.739280 0.000000\nCe Mg S\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Ce\n0.625000 0.625000 0.125000 Ce\n0.125000 0.625000 0.625000 Ce\n0.625000 0.625000 0.625000 Ce\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.376803 0.376803 0.376803 S\n0.869590 0.376803 0.376803 S\n0.376803 0.869590 0.376803 S\n0.376803 0.376803 0.869590 S\n0.873197 0.873197 0.380410 S\n0.873197 0.380410 0.873197 S\n0.380410 0.873197 0.873197 S\n0.873197 0.873197 0.873197 S\n",
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{
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"structure_string": "Li3 Mn2 Fe2 O8\n1.0\n5.882232 0.000000 0.000000\n-2.884346 5.172396 0.000000\n-0.080961 -3.335957 4.914696\nLi Mn Fe O\n3 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.993893 0.732352 0.230565 O\n0.485475 0.272937 0.752960 O\n0.534923 0.273835 0.218779 O\n0.019148 0.262176 0.218597 O\n0.980852 0.737824 0.781403 O\n0.465077 0.726165 0.781221 O\n0.514526 0.727063 0.247040 O\n0.006107 0.267648 0.769435 O\n",
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{
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"structure_string": "Ta1 Ga1 Rh2\n1.0\n-4.634485 5.286446 7.471476\n4.634485 -5.286446 7.471476\n4.634485 5.286446 -7.471476\nTa Ga Rh\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ga\n0.000000 0.265312 0.265312 Rh\n0.000000 0.734688 0.734688 Rh\n",
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{
"id": "mp-1093556",
"created_at": "2022-09-04T14:43:58.942734Z",
"structure_string": "Hf1 Ga1 Pd2\n1.0\n-4.838379 5.618665 7.946805\n4.838379 -5.618665 7.946805\n4.838379 5.618665 -7.946805\nHf Ga Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ga\n0.000000 0.259084 0.259084 Pd\n0.000000 0.740916 0.740916 Pd\n",
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{
"id": "mp-1026766",
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"structure_string": "Ba1 La1 Mg14\n1.0\n6.841539 0.000000 0.000000\n-3.420769 5.924946 -0.000000\n0.000000 0.000000 10.483552\nBa La Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Ba\n0.166667 0.333333 0.125000 La\n0.172182 0.836091 0.125000 Mg\n0.175256 0.837628 0.625000 Mg\n0.663909 0.327818 0.125000 Mg\n0.662372 0.324744 0.625000 Mg\n0.663909 0.836091 0.125000 Mg\n0.662372 0.837628 0.625000 Mg\n0.343362 0.156638 0.370086 Mg\n0.343362 0.156638 0.879914 Mg\n0.343362 0.686726 0.370086 Mg\n0.343362 0.686726 0.879914 Mg\n0.813274 0.156638 0.370086 Mg\n0.813274 0.156638 0.879914 Mg\n0.833333 0.666667 0.374499 Mg\n0.833333 0.666667 0.875501 Mg\n",
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"formula_full": "Ba1 La1 Mg14",
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{
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"structure_string": "Ac2 Ga6\n1.0\n3.420561 -5.924586 0.000000\n3.420561 5.924586 0.000000\n0.000000 0.000000 4.704987\nAc Ga\n2 6\ndirect\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n0.135606 0.271211 0.250000 Ga\n0.728789 0.864394 0.250000 Ga\n0.135606 0.864394 0.250000 Ga\n0.864394 0.728789 0.750000 Ga\n0.271211 0.135606 0.750000 Ga\n0.864394 0.135606 0.750000 Ga\n",
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{
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"structure_string": "Ca6 Ru6 N10\n1.0\n5.961183 0.035419 -0.100052\n-0.637441 6.894727 0.175704\n-2.226306 -2.639254 7.563411\nCa Ru N\n6 6 10\ndirect\n0.814424 0.419959 0.617686 Ca\n0.185576 0.580041 0.382314 Ca\n0.665718 0.877595 0.884167 Ca\n0.334282 0.122405 0.115833 Ca\n0.644374 0.661850 0.185629 Ca\n0.355626 0.338150 0.814371 Ca\n0.921130 0.317032 0.981092 Ru\n0.078870 0.682968 0.018908 Ru\n0.699445 0.938720 0.560072 Ru\n0.300555 0.061280 0.439928 Ru\n0.127609 0.859168 0.719312 Ru\n0.872391 0.140832 0.280688 Ru\n0.962247 0.092485 0.802296 N\n0.037753 0.907515 0.197704 N\n0.856482 0.701192 0.496985 N\n0.143518 0.298808 0.503015 N\n0.734669 0.536989 0.896917 N\n0.265331 0.463011 0.103083 N\n0.380492 0.905183 0.611464 N\n0.619508 0.094817 0.388536 N\n0.310068 0.771099 0.920894 N\n0.689932 0.228901 0.079106 N\n",
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{
"id": "mp-1178498",
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"structure_string": "Cd2 Co4 O8\n1.0\n0.004734 6.287851 0.000009\n3.147325 3.146305 4.223500\n6.289682 0.004740 0.000123\nCd Co O\n2 4 8\ndirect\n0.000009 0.999975 0.000028 Cd\n0.249992 0.500025 0.749974 Cd\n0.625000 0.750000 0.375000 Co\n0.625000 0.750000 0.875000 Co\n0.125001 0.250000 0.375000 Co\n0.625000 0.250000 0.375000 Co\n0.855042 0.289899 0.141064 O\n0.394894 0.210164 0.181016 O\n0.858918 0.709962 0.145267 O\n0.431124 0.709974 0.144677 O\n0.394956 0.210101 0.608934 O\n0.855104 0.289839 0.568983 O\n0.391083 0.790037 0.604733 O\n0.818877 0.790025 0.605322 O\n",
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"formula_full": "Cd2 Co4 O8",
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{
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"structure_string": "Mn4 Zn4 Si16 O40\n1.0\n7.371357 0.000000 0.000000\n0.000000 7.371357 0.000000\n0.000000 0.000000 14.964279\nMn Zn Si O\n4 4 16 40\ndirect\n0.500000 0.000000 0.557301 Mn\n0.000000 0.500000 0.942699 Mn\n0.000000 0.500000 0.442699 Mn\n0.500000 0.000000 0.057301 Mn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.151626 0.236381 0.645804 Si\n0.848374 0.763619 0.645804 Si\n0.236381 0.151626 0.854196 Si\n0.736381 0.348374 0.645804 Si\n0.263619 0.651626 0.645804 Si\n0.348374 0.736381 0.854196 Si\n0.651626 0.263619 0.854196 Si\n0.763619 0.848374 0.854196 Si\n0.348374 0.263619 0.354196 Si\n0.651626 0.736381 0.354196 Si\n0.263619 0.348374 0.145804 Si\n0.763619 0.151626 0.354196 Si\n0.236381 0.848374 0.354196 Si\n0.151626 0.763619 0.145804 Si\n0.848374 0.236381 0.145804 Si\n0.736381 0.651626 0.145804 Si\n0.222597 0.085595 0.575176 O\n0.777403 0.914405 0.575176 O\n0.085595 0.222597 0.924824 O\n0.585595 0.277403 0.575176 O\n0.414405 0.722597 0.575176 O\n0.277403 0.585595 0.924824 O\n0.722597 0.414405 0.924824 O\n0.914405 0.777403 0.924824 O\n0.277403 0.414405 0.424824 O\n0.722597 0.585595 0.424824 O\n0.414405 0.277403 0.075176 O\n0.914405 0.222597 0.424824 O\n0.085595 0.777403 0.424824 O\n0.222597 0.914405 0.075176 O\n0.777403 0.085595 0.075176 O\n0.257915 0.065475 0.372704 O\n0.585595 0.722597 0.075176 O\n0.757915 0.565475 0.627296 O\n0.434525 0.242085 0.872704 O\n0.934525 0.257915 0.627296 O\n0.065475 0.742085 0.627296 O\n0.257915 0.934525 0.872704 O\n0.742085 0.065475 0.872704 O\n0.565475 0.757915 0.872704 O\n0.683400 0.683400 0.250000 O\n0.816600 0.183400 0.250000 O\n0.183400 0.816600 0.250000 O\n0.316600 0.316600 0.250000 O\n0.816600 0.816600 0.750000 O\n0.683400 0.316600 0.750000 O\n0.316600 0.683400 0.750000 O\n0.183400 0.183400 0.750000 O\n0.934525 0.742085 0.127296 O\n0.757915 0.434525 0.127296 O\n0.242085 0.565475 0.127296 O\n0.434525 0.757915 0.372704 O\n0.565475 0.242085 0.372704 O\n0.065475 0.257915 0.127296 O\n0.742085 0.934525 0.372704 O\n0.242085 0.434525 0.627296 O\n",
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{
"id": "mp-1379819",
"created_at": "2022-09-04T14:44:04.200996Z",
"structure_string": "Y4 Fe4 O14\n1.0\n6.212260 0.000410 3.587563\n2.071193 5.856824 3.587472\n0.000755 0.000422 7.173819\nY Fe O\n4 4 14\ndirect\n0.500000 0.000001 0.500004 Y\n0.999999 0.499999 0.499997 Y\n0.499999 0.500004 0.000000 Y\n0.500003 0.500000 0.499998 Y\n0.000000 0.500000 0.000002 Fe\n0.499998 0.000002 0.999999 Fe\n0.000002 0.999997 0.500000 Fe\n0.999996 0.000003 0.000002 Fe\n0.624974 0.625002 0.624959 O\n0.375024 0.374999 0.375042 O\n0.333232 0.916779 0.916753 O\n0.083236 0.666730 0.666750 O\n0.916761 0.333257 0.916738 O\n0.916769 0.916776 0.333213 O\n0.333266 0.333259 0.916748 O\n0.333277 0.916780 0.333252 O\n0.916763 0.333263 0.333255 O\n0.666733 0.666742 0.083252 O\n0.083236 0.083223 0.666786 O\n0.666764 0.083219 0.083249 O\n0.666729 0.083224 0.666744 O\n0.083241 0.666745 0.083258 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Fe",
"O"
],
"chemical_system": "Fe-O-Y",
"density": 5.109126900496667,
"density_atomic": 0.08429609026890275,
"volume": 260.9848206461351,
"volume_molar": 7.144033300701727,
"formula_full": "Y4 Fe4 O14",
"formula_reduced": "Y2Fe2O7",
"formula_anonymous": "A2B2C7",
"energy": -186.03125126,
"energy_per_atom": -8.455965966363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.38925126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0123562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.785000Z",
"spacegroup": 227
}
]
}