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{
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{
"id": "mp-1516332",
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"structure_string": "Sr1 Sm1 Cr1 Sn1 O6\n1.0\n0.000000 -3.999429 -3.999429\n3.999429 0.000000 -3.999429\n3.999429 -3.999429 0.000000\nSr Sm Cr Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.753426 0.246574 0.246574 O\n0.246574 0.753426 0.753426 O\n0.753426 0.246574 0.753426 O\n0.246574 0.753426 0.246574 O\n0.753426 0.753426 0.246574 O\n0.246574 0.246574 0.753426 O\n",
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{
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{
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"structure_string": "Sr1 Pr1 Gd1 Co1 O6\n1.0\n0.000000 -4.040292 -4.040292\n4.040292 0.000000 -4.040292\n4.040292 -4.040292 0.000000\nSr Pr Gd Co O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Co\n0.770440 0.229560 0.229560 O\n0.229560 0.770440 0.770440 O\n0.770440 0.229560 0.770440 O\n0.229560 0.770440 0.229560 O\n0.770440 0.770440 0.229560 O\n0.229560 0.229560 0.770440 O\n",
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{
"id": "mp-1044883",
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"structure_string": "La2 Mg2 Ti2 Cr2 O12\n1.0\n5.505276 0.000000 0.000000\n0.000000 5.370028 0.000000\n0.000000 5.359387 7.710195\nLa Mg Ti Cr O\n2 2 2 2 12\ndirect\n0.213476 0.742425 0.250456 La\n0.786524 0.742425 0.750456 La\n0.703259 0.265140 0.252035 Mg\n0.296741 0.265140 0.752035 Mg\n0.256379 0.502181 0.998814 Ti\n0.743621 0.502181 0.498814 Ti\n0.248873 0.999106 0.500848 Cr\n0.751127 0.999106 0.000848 Cr\n0.706350 0.177327 0.747129 O\n0.468685 0.731701 0.046766 O\n0.473273 0.332378 0.449067 O\n0.948232 0.628220 0.058048 O\n0.941313 0.250565 0.443492 O\n0.228533 0.870959 0.753343 O\n0.293650 0.177327 0.247129 O\n0.531315 0.731701 0.546766 O\n0.526727 0.332378 0.949067 O\n0.051768 0.628220 0.558048 O\n0.058687 0.250565 0.943492 O\n0.771467 0.870959 0.253343 O\n",
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{
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{
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"structure_string": "Ba4 Tb4 Nb4 Sn4 O24\n1.0\n8.452509 0.000000 0.000000\n0.000000 8.500789 0.000000\n0.000000 0.000000 8.456161\nBa Tb Nb Sn O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.250261 0.254940 0.245098 Tb\n0.749739 0.745060 0.245098 Tb\n0.749739 0.254940 0.754902 Tb\n0.250261 0.745060 0.754902 Tb\n0.753579 0.745877 0.750304 Nb\n0.246421 0.254123 0.750304 Nb\n0.246421 0.745877 0.249696 Nb\n0.753579 0.254123 0.249696 Nb\n-0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n-0.000000 0.500000 -0.000000 Sn\n0.986031 0.215243 0.269929 O\n0.013969 0.784757 0.269929 O\n0.013969 0.215243 0.730071 O\n0.986031 0.784757 0.730071 O\n0.283709 0.983937 0.213278 O\n0.283709 0.016063 0.786722 O\n0.716291 0.016063 0.213278 O\n0.716291 0.983937 0.786722 O\n0.208978 0.290555 0.984743 O\n0.791022 0.290555 0.015257 O\n0.208978 0.709445 0.015257 O\n0.791022 0.709445 0.984743 O\n0.516270 0.293237 0.216199 O\n0.483730 0.706763 0.216199 O\n0.483730 0.293237 0.783801 O\n0.516270 0.706763 0.783801 O\n0.214157 0.513988 0.292675 O\n0.214157 0.486012 0.707325 O\n0.785843 0.486012 0.292675 O\n0.785843 0.513988 0.707325 O\n0.277193 0.224309 0.514976 O\n0.722807 0.224309 0.485024 O\n0.277193 0.775691 0.485024 O\n0.722807 0.775691 0.514976 O\n",
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{
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"structure_string": "Na1 Pr1 Zr1 Ti1 O6\n1.0\n-0.000000 -4.024976 -4.024976\n4.024976 0.000000 -4.024976\n4.024976 -4.024976 0.000000\nNa Pr Zr Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ti\n0.757913 0.242087 0.242087 O\n0.242087 0.757913 0.757913 O\n0.757913 0.242087 0.757913 O\n0.242087 0.757913 0.242087 O\n0.757913 0.757913 0.242087 O\n0.242087 0.242087 0.757913 O\n",
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{
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"structure_string": "Eu4 Hf4 Cr4 Sn4 O24\n1.0\n8.781824 0.000000 0.000000\n0.000000 8.655869 0.000000\n0.000000 0.000000 8.675412\nEu Hf Cr Sn O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.258966 0.248800 0.244369 Hf\n0.741034 0.751200 0.244369 Hf\n0.741034 0.248800 0.755631 Hf\n0.258966 0.751200 0.755631 Hf\n0.747915 0.754507 0.749122 Cr\n0.252085 0.245493 0.749122 Cr\n0.252085 0.754507 0.250878 Cr\n0.747915 0.245493 0.250878 Cr\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.006709 0.205551 0.286941 O\n0.993291 0.794449 0.286941 O\n0.993291 0.205551 0.713059 O\n0.006709 0.794449 0.713059 O\n0.281203 0.006041 0.201632 O\n0.281203 0.993959 0.798368 O\n0.718797 0.993959 0.201632 O\n0.718797 0.006041 0.798368 O\n0.210157 0.284351 0.010325 O\n0.789843 0.284351 0.989675 O\n0.210157 0.715649 0.989675 O\n0.789843 0.715649 0.010325 O\n0.486521 0.297958 0.215214 O\n0.513479 0.702042 0.215214 O\n0.513479 0.297958 0.784786 O\n0.486521 0.702042 0.784786 O\n0.220962 0.487037 0.294127 O\n0.220962 0.512963 0.705873 O\n0.779038 0.512963 0.294127 O\n0.779038 0.487037 0.705873 O\n0.295405 0.220051 0.495075 O\n0.704595 0.220051 0.504925 O\n0.295405 0.779949 0.504925 O\n0.704595 0.779949 0.495075 O\n",
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"elements": [
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],
"chemical_system": "Cr-Eu-Hf-O-Sn",
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"density_atomic": 0.06065609934837712,
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"volume_molar": 9.928335030928967,
"formula_full": "Eu4 Hf4 Cr4 Sn4 O24",
"formula_reduced": "EuHfCrSnO6",
"formula_anonymous": "ABCDE6",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -323.79024343,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.1528052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.124000Z",
"spacegroup": 16
},
{
"id": "mp-1521181",
"created_at": "2022-09-04T14:41:15.197190Z",
"structure_string": "Na1 La1 Zr1 Sn1 O6\n1.0\n0.000000 -4.116752 -4.116752\n4.116752 0.000000 -4.116752\n4.116752 -4.116752 -0.000000\nNa La Zr Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Zr\n-0.000000 -0.000000 0.000000 Sn\n0.752254 0.247746 0.247746 O\n0.247746 0.752254 0.752254 O\n0.752254 0.247746 0.752254 O\n0.247746 0.752254 0.247746 O\n0.752254 0.752254 0.247746 O\n0.247746 0.247746 0.752254 O\n",
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"elements": [
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"O"
],
"chemical_system": "La-Na-O-Sn-Zr",
"density": 5.567227978079895,
"density_atomic": 0.07166479928332288,
"volume": 139.5385196080093,
"volume_molar": 8.403206065214519,
"formula_full": "Na1 La1 Zr1 Sn1 O6",
"formula_reduced": "NaLaZrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -77.84627071,
"energy_per_atom": -7.784627071,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -73.72427071,
"band_gap": 2.6331,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.991000Z",
"spacegroup": 216
}
]
}