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{
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{
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"structure_string": "Sr2 Nd1 V1 O6\n1.0\n0.000000 -4.192196 -4.192196\n4.192196 0.000000 -4.192196\n4.192196 -4.192196 -0.000000\nSr Nd V O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 V\n0.726648 0.273352 0.273352 O\n0.273352 0.726648 0.726648 O\n0.726648 0.273352 0.726648 O\n0.273352 0.726648 0.273352 O\n0.726648 0.726648 0.273352 O\n0.273352 0.273352 0.726648 O\n",
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{
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"structure_string": "Sr1 Nd1 V1 O4\n1.0\n-1.955221 1.955221 6.313860\n1.955221 -1.955221 6.313860\n1.955221 1.955221 -6.313860\nSr Nd V O\n1 1 1 4\ndirect\n0.646148 0.646148 0.000000 Sr\n0.357946 0.357946 0.000000 Nd\n0.002781 0.002781 0.000000 V\n0.991523 0.491523 0.500000 O\n0.491523 0.991523 0.500000 O\n0.834345 0.834345 0.000000 O\n0.175734 0.175734 0.000000 O\n",
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{
"id": "mp-1520627",
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"structure_string": "Sr1 Nd1 V4 O12\n1.0\n0.000000 3.782098 3.783220\n0.000000 -3.782098 3.783220\n7.563544 0.000000 0.000000\nSr Nd V O\n1 1 4 12\ndirect\n0.996543 0.996543 0.500000 Sr\n0.505574 0.505574 0.000000 Nd\n0.500055 0.000195 0.748504 V\n0.500055 0.000195 0.251496 V\n0.000195 0.500055 0.251496 V\n0.000195 0.500055 0.748504 V\n0.761234 0.238363 0.754902 O\n0.238363 0.761234 0.754902 O\n0.238363 0.761234 0.245098 O\n0.761234 0.238363 0.245098 O\n0.732039 0.732039 0.738125 O\n0.269125 0.269125 0.770451 O\n0.269125 0.269125 0.229549 O\n0.732039 0.732039 0.261875 O\n0.514833 0.978846 0.000000 O\n0.485960 0.015822 0.500000 O\n0.978846 0.514833 0.000000 O\n0.015822 0.485960 0.500000 O\n",
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{
"id": "mp-1205651",
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"structure_string": "Sr2 Nd1 U1 O6\n1.0\n-4.442176 -4.442176 0.000000\n-4.442176 0.000000 -4.442176\n0.000000 -4.442176 -4.442176\nSr Nd U O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 U\n0.740491 0.740491 0.259509 O\n0.259509 0.259509 0.740491 O\n0.740491 0.259509 0.740491 O\n0.259509 0.740491 0.259509 O\n0.259509 0.740491 0.740491 O\n0.740491 0.259509 0.259509 O\n",
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"formula_full": "Sr2 Nd1 U1 O6",
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{
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"structure_string": "Sr1 Nd1 Ti4 O12\n1.0\n0.000000 3.887600 3.899230\n0.000000 -3.887600 3.899230\n7.778737 0.000000 0.000000\nSr Nd Ti O\n1 1 4 12\ndirect\n0.986552 0.986552 0.500000 Sr\n0.516591 0.516591 0.000000 Nd\n0.496262 0.006304 0.748785 Ti\n0.496262 0.006304 0.251215 Ti\n0.006304 0.496262 0.251215 Ti\n0.006304 0.496262 0.748785 Ti\n0.762602 0.236058 0.754989 O\n0.236058 0.762602 0.754989 O\n0.236058 0.762602 0.245011 O\n0.762602 0.236058 0.245011 O\n0.734006 0.734006 0.741555 O\n0.274636 0.274636 0.784593 O\n0.274636 0.274636 0.215407 O\n0.734006 0.734006 0.258445 O\n0.514863 0.965298 -0.000000 O\n0.479105 0.015556 0.500000 O\n0.965298 0.514863 -0.000000 O\n0.015556 0.479105 0.500000 O\n",
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"formula_full": "Sr1 Nd1 Ti4 O12",
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{
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"structure_string": "Sr1 Nd2 Ti4 O12\n1.0\n5.500063 0.000000 0.000000\n0.000000 5.500063 0.000000\n0.000000 0.000000 7.816638\nSr Nd Ti O\n1 2 4 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.500000 0.000000 0.242660 Ti\n0.000000 0.500000 0.242660 Ti\n0.500000 0.000000 0.757340 Ti\n0.000000 0.500000 0.757340 Ti\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.244460 0.244460 0.746335 O\n0.755540 0.755540 0.746335 O\n0.244460 0.755540 0.746335 O\n0.755540 0.244460 0.746335 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.244460 0.244460 0.253665 O\n0.755540 0.755540 0.253665 O\n0.244460 0.755540 0.253665 O\n0.755540 0.244460 0.253665 O\n",
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{
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"structure_string": "Sr4 Nd2 Ta2 O12\n1.0\n4.824520 0.000000 -3.390874\n0.000000 6.077152 0.000000\n4.833351 0.000000 6.920097\nSr Nd Ta O\n4 2 2 12\ndirect\n0.011881 0.454404 0.253337 Sr\n0.988119 0.545596 0.746663 Sr\n0.488119 0.954404 0.246663 Sr\n0.511881 0.045596 0.753337 Sr\n0.000000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.906086 0.037385 0.228657 O\n0.093914 0.962615 0.771343 O\n0.593914 0.537385 0.271343 O\n0.406086 0.462615 0.728657 O\n0.182929 0.727278 0.056078 O\n0.817071 0.272722 0.943922 O\n0.317071 0.227278 0.443922 O\n0.682929 0.772722 0.556078 O\n0.276009 0.185779 0.044347 O\n0.723991 0.814221 0.955653 O\n0.223991 0.685779 0.455653 O\n0.776009 0.314221 0.544347 O\n",
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{
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"structure_string": "Sr2 Nd8 Si6 O26\n1.0\n4.839259 -8.381843 0.000000\n4.839259 8.381843 0.000000\n0.000000 0.000000 7.161951\nSr Nd Si O\n2 8 6 26\ndirect\n0.333333 0.666667 0.998779 Sr\n0.666667 0.333333 0.498779 Sr\n0.666667 0.333333 0.998729 Nd\n0.333333 0.666667 0.498729 Nd\n0.233264 0.990943 0.750055 Nd\n0.757679 0.766736 0.750055 Nd\n0.009057 0.242321 0.750055 Nd\n0.766736 0.009057 0.250055 Nd\n0.242321 0.233264 0.250055 Nd\n0.990943 0.757679 0.250055 Nd\n0.971261 0.602028 0.748746 Si\n0.630767 0.028739 0.748746 Si\n0.397972 0.369233 0.748746 Si\n0.028739 0.397972 0.248746 Si\n0.369233 0.971261 0.248746 Si\n0.602028 0.630767 0.248746 Si\n0.909697 0.658720 0.934020 O\n0.749023 0.090303 0.934020 O\n0.341280 0.250977 0.934020 O\n0.090303 0.341280 0.434020 O\n0.250977 0.909697 0.434020 O\n0.658720 0.749023 0.434020 O\n0.091199 0.337710 0.068487 O\n0.246510 0.908801 0.068487 O\n0.662290 0.753490 0.068487 O\n0.908801 0.662290 0.568487 O\n0.753490 0.091199 0.568487 O\n0.337710 0.246510 0.568487 O\n0.165702 0.685055 0.740019 O\n0.519353 0.834298 0.740019 O\n0.314945 0.480647 0.740019 O\n0.834298 0.314945 0.240019 O\n0.480647 0.165702 0.240019 O\n0.685055 0.519353 0.240019 O\n0.878823 0.405860 0.758738 O\n0.527037 0.121177 0.758738 O\n0.594140 0.472963 0.758738 O\n0.121177 0.594140 0.258738 O\n0.472963 0.878823 0.258738 O\n0.405860 0.527037 0.258738 O\n0.000000 0.000000 0.752284 O\n0.000000 0.000000 0.252284 O\n",
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{
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"structure_string": "Sr2 Nd2 Sc2 O8\n1.0\n2.856689 -6.178771 0.000000\n2.856689 6.178771 0.000000\n0.000000 0.000000 5.876916\nSr Nd Sc O\n2 2 2 8\ndirect\n0.895610 0.104390 0.486629 Sr\n0.104390 0.895610 0.986629 Sr\n0.608275 0.391725 0.514226 Nd\n0.391725 0.608275 0.014226 Nd\n0.246325 0.753675 0.504798 Sc\n0.753675 0.246325 0.004798 Sc\n0.916480 0.083520 0.065560 O\n0.569052 0.430948 0.907393 O\n0.083520 0.916480 0.565560 O\n0.430948 0.569052 0.407393 O\n0.970015 0.516945 0.260697 O\n0.029985 0.483055 0.760697 O\n0.516945 0.970015 0.760697 O\n0.483055 0.029985 0.260697 O\n",
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"chemical_system": "Nd-O-Sc-Sr",
"density": 5.455743015339172,
"density_atomic": 0.06748130842142945,
"volume": 207.46485697295907,
"volume_molar": 8.924161224603049,
"formula_full": "Sr2 Nd2 Sc2 O8",
"formula_reduced": "SrNdScO4",
"formula_anonymous": "ABCD4",
"energy": -115.82680480999998,
"energy_per_atom": -8.273343200714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.33080481,
"band_gap": 3.7417,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.77e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.936000Z",
"spacegroup": 36
},
{
"id": "mp-1516795",
"created_at": "2022-09-04T14:45:22.679297Z",
"structure_string": "Sr8 Nd4 Sb4 O24\n1.0\n8.502736 -0.000000 0.000000\n-0.000000 8.502736 0.000000\n0.000000 -0.000000 8.502736\nSr Nd Sb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 -0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Nd\n0.750000 0.250000 0.250000 Nd\n0.250000 0.750000 0.250000 Nd\n0.250000 0.250000 0.750000 Nd\n0.250000 0.250000 0.250000 Sb\n0.250000 0.750000 0.750000 Sb\n0.750000 0.250000 0.750000 Sb\n0.750000 0.750000 0.250000 Sb\n0.216020 0.291454 0.481114 O\n0.216020 0.708546 0.518886 O\n0.783980 0.291454 0.518886 O\n0.783980 0.708546 0.481114 O\n0.291454 0.481114 0.216020 O\n0.708546 0.518886 0.216020 O\n0.291454 0.518886 0.783980 O\n0.708546 0.481114 0.783980 O\n0.481114 0.216020 0.291454 O\n0.518886 0.216020 0.708546 O\n0.518886 0.783980 0.291454 O\n0.481114 0.783980 0.708546 O\n0.283980 0.208546 0.018886 O\n0.283980 0.791454 0.981114 O\n0.716020 0.208546 0.981114 O\n0.716020 0.791454 0.018886 O\n0.208546 0.018886 0.283980 O\n0.791454 0.981114 0.283980 O\n0.208546 0.981114 0.716020 O\n0.791454 0.018886 0.716020 O\n0.018886 0.283980 0.208546 O\n0.981114 0.283980 0.791454 O\n0.981114 0.716020 0.208546 O\n0.018886 0.716020 0.791454 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Nd",
"Sb",
"O"
],
"chemical_system": "Nd-O-Sb-Sr",
"density": 5.804970953135113,
"density_atomic": 0.06507046443361435,
"volume": 614.718218905729,
"volume_molar": 9.254799104966985,
"formula_full": "Sr8 Nd4 Sb4 O24",
"formula_reduced": "Sr2NdSbO6",
"formula_anonymous": "ABC2D6",
"energy": -287.88101893,
"energy_per_atom": -7.197025473249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -271.39301893,
"band_gap": 3.507,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01Z",
"spacegroup": 201
}
]
}