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{
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{
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"formula_full": "K1 La1 V1 W1 O6",
"formula_reduced": "KLaVWO6",
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"updated_at": "2021-11-28T01:38:02.962000Z",
"spacegroup": 216
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{
"id": "mp-1519152",
"created_at": "2022-09-04T14:47:25.713284Z",
"structure_string": "Ba2 Sr2 Y2 Nb2 O12\n1.0\n5.978280 0.011050 0.010103\n0.012786 5.983505 -0.013265\n0.016125 -0.017038 8.457634\nBa Sr Y Nb O\n2 2 2 2 12\ndirect\n0.995251 0.020767 0.250094 Ba\n0.004749 0.979233 0.749906 Ba\n0.503773 0.525908 0.250712 Sr\n0.496227 0.474092 0.749288 Sr\n0.500000 -0.000000 0.000000 Y\n-0.000000 0.500000 0.500000 Y\n-0.000000 0.500000 0.000000 Nb\n0.500000 -0.000000 0.500000 Nb\n0.208533 0.236577 0.967676 O\n0.299537 0.728508 0.533821 O\n0.791467 0.763423 0.032324 O\n0.700463 0.271492 0.466179 O\n0.268510 0.702282 0.965191 O\n0.238225 0.210232 0.530708 O\n0.731490 0.297718 0.034809 O\n0.761775 0.789768 0.469292 O\n0.445342 0.982043 0.264217 O\n0.069689 0.493543 0.235346 O\n0.554658 0.017957 0.735783 O\n0.930311 0.506457 0.764654 O\n",
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"formula_full": "Ba2 Sr2 Y2 Nb2 O12",
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"spacegroup": 2
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{
"id": "mp-1517671",
"created_at": "2022-09-04T14:47:23.750714Z",
"structure_string": "La1 Mg1 Fe1 Sn1 O6\n1.0\n-0.000000 -3.990470 -3.990470\n3.990470 -0.000000 -3.990470\n3.990470 -3.990470 0.000000\nLa Mg Fe Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Sn\n0.753395 0.246605 0.246605 O\n0.246605 0.753395 0.753395 O\n0.753395 0.246605 0.753395 O\n0.246605 0.753395 0.246605 O\n0.753395 0.753395 0.246605 O\n0.246605 0.246605 0.753395 O\n",
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"formula_full": "La1 Mg1 Fe1 Sn1 O6",
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{
"id": "mp-1521090",
"created_at": "2022-09-04T14:47:23.354203Z",
"structure_string": "Ba2 Ca2 Ce2 Sn2 O12\n1.0\n5.958211 -0.009915 -0.014107\n-0.011691 6.010881 -0.009285\n-0.020897 -0.014040 8.480567\nBa Ca Ce Sn O\n2 2 2 2 12\ndirect\n0.505865 0.530106 0.249992 Ba\n0.494135 0.469894 0.750008 Ba\n0.992961 0.037262 0.253246 Ca\n0.007039 0.962739 0.746754 Ca\n-0.000000 0.500000 -0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.000000 -0.000000 Sn\n-0.000000 0.500000 0.500000 Sn\n0.215227 0.197576 0.940846 O\n0.278641 0.707684 0.530303 O\n0.784773 0.802424 0.059154 O\n0.721359 0.292316 0.469697 O\n0.295027 0.721828 0.966445 O\n0.193717 0.211316 0.554341 O\n0.704973 0.278172 0.033555 O\n0.806283 0.788684 0.445659 O\n0.394872 0.000519 0.240815 O\n0.062386 0.442224 0.258813 O\n0.605128 0.999481 0.759185 O\n0.937614 0.557776 0.741187 O\n",
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"formula_full": "Ba2 Ca2 Ce2 Sn2 O12",
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{
"id": "mp-1523222",
"created_at": "2022-09-04T14:47:19.448047Z",
"structure_string": "K1 Fe1 Bi1 W1 O6\n1.0\n0.000000 -4.002852 -4.002852\n4.002852 0.000000 -4.002852\n4.002852 -4.002852 0.000000\nK Fe Bi W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Bi\n0.500000 0.500000 0.500000 W\n0.744832 0.255168 0.255168 O\n0.255168 0.744832 0.744832 O\n0.744832 0.255168 0.744832 O\n0.255168 0.744832 0.255168 O\n0.744832 0.744832 0.255168 O\n0.255168 0.255168 0.744832 O\n",
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"density": 7.556921494978006,
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"formula_full": "K1 Fe1 Bi1 W1 O6",
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{
"id": "mp-1217783",
"created_at": "2022-09-04T14:47:23.815232Z",
"structure_string": "Sr4 Ti4 Fe4 Bi4 O24\n1.0\n-5.633191 -3.251658 4.633586\n8.451026 -4.880817 -0.000829\n-0.001187 6.506488 4.634368\nSr Ti Fe Bi O\n4 4 4 4 24\ndirect\n0.739391 0.492912 0.739431 Sr\n0.239425 0.492925 0.239447 Sr\n0.489411 0.992948 0.989424 Sr\n0.989423 0.992950 0.489441 Sr\n0.615474 0.743690 0.115491 Ti\n0.115489 0.743694 0.615479 Ti\n0.365422 0.243667 0.365508 Ti\n0.865423 0.243667 0.865499 Ti\n0.852355 0.234951 0.352447 Fe\n0.102321 0.734848 0.102269 Fe\n0.352379 0.234972 0.852450 Fe\n0.602421 0.734901 0.602350 Fe\n0.277540 0.518497 0.777491 Bi\n0.777534 0.518495 0.277491 Bi\n0.027465 0.018498 0.027608 Bi\n0.527447 0.018495 0.527601 Bi\n0.811840 0.240216 0.600869 O\n0.311879 0.240255 0.100900 O\n0.561833 0.740281 0.850866 O\n0.061830 0.740279 0.350865 O\n0.480751 0.480528 0.932235 O\n0.980751 0.480530 0.432233 O\n0.230770 0.980511 0.182174 O\n0.730775 0.980515 0.682181 O\n0.826528 0.691770 0.586318 O\n0.326522 0.691765 0.086314 O\n0.576546 0.191790 0.836345 O\n0.076546 0.191788 0.336342 O\n0.936730 0.474480 0.992945 O\n0.436751 0.474490 0.492957 O\n0.686815 0.974436 0.242930 O\n0.186861 0.974451 0.742941 O\n0.852363 0.756142 0.077372 O\n0.352369 0.756142 0.577378 O\n0.602369 0.256060 0.327381 O\n0.102372 0.256062 0.827383 O\n0.105848 0.699402 0.824279 O\n0.605893 0.699415 0.324330 O\n0.855833 0.199486 0.074290 O\n0.355903 0.199504 0.574347 O\n",
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{
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"created_at": "2022-09-04T14:47:26.627606Z",
"structure_string": "Sr1 Ca1 La1 Sb1 O6\n1.0\n0.000000 -4.301274 -4.301274\n4.301274 0.000000 -4.301274\n4.301274 -4.301274 0.000000\nSr Ca La Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Sb\n0.731655 0.268345 0.268345 O\n0.268345 0.731655 0.731655 O\n0.731655 0.268345 0.731655 O\n0.268345 0.731655 0.268345 O\n0.731655 0.731655 0.268345 O\n0.268345 0.268345 0.731655 O\n",
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"formula_full": "Sr1 Ca1 La1 Sb1 O6",
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{
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"created_at": "2022-09-04T14:47:18.515350Z",
"structure_string": "Ca1 Hf1 Ti1 Sn1 O6\n1.0\n0.000000 -4.019681 -4.019681\n4.019681 0.000000 -4.019681\n4.019681 -4.019681 0.000000\nCa Hf Ti Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Sn\n0.743675 0.256325 0.256325 O\n0.256325 0.743675 0.743675 O\n0.743675 0.256325 0.743675 O\n0.256325 0.743675 0.256325 O\n0.743675 0.743675 0.256325 O\n0.256325 0.256325 0.743675 O\n",
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{
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"structure_string": "Ba2 Sr2 Ce2 Sb2 O12\n1.0\n6.066143 -0.004685 0.005782\n-0.009565 6.151069 0.003645\n0.001878 -0.000729 8.631987\nBa Sr Ce Sb O\n2 2 2 2 12\ndirect\n0.506066 0.525933 0.252239 Ba\n0.493934 0.474067 0.747761 Ba\n0.990885 0.035364 0.254357 Sr\n0.009115 0.964636 0.745643 Sr\n0.000000 0.500000 0.000000 Ce\n0.500000 -0.000000 0.500000 Ce\n0.500000 -0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.234868 0.199333 0.957066 O\n0.285768 0.719677 0.534140 O\n0.765132 0.800667 0.042934 O\n0.714232 0.280323 0.465860 O\n0.295624 0.738085 0.965824 O\n0.209528 0.205670 0.543538 O\n0.704376 0.261915 0.034176 O\n0.790472 0.794330 0.456462 O\n0.419269 0.994579 0.228133 O\n0.061468 0.464908 0.243180 O\n0.580731 0.005421 0.771867 O\n0.938532 0.535092 0.756820 O\n",
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{
"id": "mp-1518014",
"created_at": "2022-09-04T14:47:25.218233Z",
"structure_string": "Sr2 La2 Eu2 Sb2 O12\n1.0\n5.984079 0.000000 0.000000\n0.000000 5.984079 0.000000\n0.000000 0.000000 8.680688\nSr La Eu Sb O\n2 2 2 2 12\ndirect\n0.500000 -0.000000 0.250000 Sr\n0.000000 0.500000 0.750000 Sr\n-0.000000 -0.000000 0.000000 La\n0.500000 0.500000 0.500000 La\n-0.000000 0.500000 0.250000 Eu\n0.500000 0.000000 0.750000 Eu\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n-0.000000 0.000000 0.268297 O\n0.500000 0.500000 0.231703 O\n0.000000 0.000000 0.731703 O\n0.500000 0.500000 0.768297 O\n0.343714 0.201585 0.998260 O\n0.656286 0.798415 0.998260 O\n0.798415 0.343714 0.001740 O\n0.201585 0.656286 0.001740 O\n0.843714 0.298415 0.498260 O\n0.156286 0.701585 0.498260 O\n0.298415 0.156286 0.501740 O\n0.701585 0.843714 0.501740 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"La",
"Eu",
"Sb",
"O"
],
"chemical_system": "Eu-La-O-Sb-Sr",
"density": 6.370238509879063,
"density_atomic": 0.06434002300849752,
"volume": 310.848505561749,
"volume_molar": 9.359867277642477,
"formula_full": "Sr2 La2 Eu2 Sb2 O12",
"formula_reduced": "SrLaEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -160.97493266,
"energy_per_atom": -8.048746633,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.73093266,
"band_gap": 0.1272000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.266000Z",
"spacegroup": 118
},
{
"id": "mp-1522104",
"created_at": "2022-09-04T14:47:24.518012Z",
"structure_string": "K1 La1 Zr1 Nb1 O6\n1.0\n0.000000 -4.131029 -4.131029\n4.131029 0.000000 -4.131029\n4.131029 -4.131029 0.000000\nK La Zr Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 0.000000 Nb\n0.754478 0.245522 0.245522 O\n0.245522 0.754478 0.754478 O\n0.754478 0.245522 0.754478 O\n0.245522 0.754478 0.245522 O\n0.754478 0.754478 0.245522 O\n0.245522 0.245522 0.754478 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Zr",
"Nb",
"O"
],
"chemical_system": "K-La-Nb-O-Zr",
"density": 5.395523939376223,
"density_atomic": 0.07092433510077438,
"volume": 140.99532954085905,
"volume_molar": 8.490937209976394,
"formula_full": "K1 La1 Zr1 Nb1 O6",
"formula_reduced": "KLaZrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -86.78422103,
"energy_per_atom": -8.678422102999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.66222103000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.950000Z",
"spacegroup": 216
}
]
}