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{
"id": "mp-1191498",
"created_at": "2022-09-04T14:46:57.960971Z",
"structure_string": "La6 Be2 V2 S14\n1.0\n5.097723 -8.829515 0.000000\n5.097723 8.829515 0.000000\n0.000000 0.000000 5.948819\nLa Be V S\n6 2 2 14\ndirect\n0.748531 0.136999 0.747195 La\n0.388468 0.251469 0.747195 La\n0.863001 0.611532 0.747195 La\n0.251469 0.863001 0.247195 La\n0.611532 0.748531 0.247195 La\n0.136999 0.388468 0.247195 La\n0.666667 0.333333 0.160721 Be\n0.333333 0.666667 0.660721 Be\n0.000000 0.000000 0.516939 V\n0.000000 0.000000 0.016939 V\n0.858729 0.076117 0.267895 S\n0.217388 0.141271 0.267895 S\n0.923883 0.782612 0.267895 S\n0.141271 0.923883 0.767895 S\n0.782612 0.858729 0.767895 S\n0.076117 0.217388 0.767895 S\n0.886972 0.404939 0.031318 S\n0.517967 0.113028 0.031318 S\n0.595061 0.482033 0.031318 S\n0.113028 0.595061 0.531318 S\n0.482033 0.886972 0.531318 S\n0.404939 0.517967 0.531318 S\n0.666667 0.333333 0.513921 S\n0.333333 0.666667 0.013921 S\n",
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{
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{
"id": "mp-1206828",
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"structure_string": "Eu2 Y1 Ta1 O6\n1.0\n0.000000 4.213559 4.213559\n4.213559 0.000000 4.213559\n4.213559 4.213559 0.000000\nEu Y Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ta\n0.762739 0.237261 0.237261 O\n0.237261 0.762739 0.762739 O\n0.237261 0.762739 0.237261 O\n0.762739 0.237261 0.762739 O\n0.237261 0.237261 0.762739 O\n0.762739 0.762739 0.237261 O\n",
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"volume": 149.61572247687008,
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"formula_full": "Eu2 Y1 Ta1 O6",
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{
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{
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"structure_string": "Cr1 Ga3 P4\n1.0\n5.491184 0.000000 0.000000\n0.000000 5.491184 0.000000\n0.000000 0.000000 5.491184\nCr Ga P\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.246277 0.246277 0.246277 P\n0.753723 0.753723 0.246277 P\n0.246277 0.753723 0.753723 P\n0.753723 0.246277 0.753723 P\n",
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"formula_full": "Cr1 Ga3 P4",
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{
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"structure_string": "La8 Si4 O20\n1.0\n7.726178 0.000000 0.000000\n0.000000 7.014510 0.000000\n0.000000 3.051927 8.844473\nLa Si O\n8 4 20\ndirect\n0.126437 0.731042 0.490668 La\n0.626437 0.768958 0.509332 La\n0.873563 0.268958 0.509332 La\n0.373563 0.231042 0.490668 La\n0.659841 0.904818 0.889025 La\n0.159841 0.595182 0.110975 La\n0.340159 0.095182 0.110975 La\n0.840159 0.404818 0.889025 La\n0.072139 0.957199 0.799619 Si\n0.572139 0.542801 0.200381 Si\n0.927861 0.042801 0.200381 Si\n0.427861 0.457199 0.799619 Si\n0.873895 0.549245 0.610055 O\n0.373895 0.950755 0.389945 O\n0.126105 0.450755 0.389945 O\n0.626105 0.049245 0.610055 O\n0.232737 0.949935 0.912599 O\n0.732737 0.550065 0.087401 O\n0.767263 0.050065 0.087401 O\n0.267263 0.449935 0.912599 O\n0.131376 0.003746 0.621627 O\n0.631376 0.496254 0.378373 O\n0.868624 0.996254 0.378373 O\n0.368624 0.503746 0.621627 O\n0.577309 0.632773 0.787979 O\n0.077309 0.867227 0.212021 O\n0.422691 0.367227 0.212021 O\n0.922691 0.132773 0.787979 O\n0.537760 0.243882 0.868807 O\n0.037760 0.256118 0.131193 O\n0.462240 0.756118 0.131193 O\n0.962240 0.743882 0.868807 O\n",
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"volume": 479.329334943441,
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"formula_full": "La8 Si4 O20",
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{
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"created_at": "2022-09-04T14:46:57.983527Z",
"structure_string": "Ce4 Mg2\n1.0\n3.109550 4.792390 0.000000\n-3.109550 4.792390 0.000000\n0.000000 3.080688 5.327574\nCe Mg\n4 2\ndirect\n0.260995 0.445233 0.767088 Ce\n0.554767 0.739005 0.732912 Ce\n0.445233 0.260995 0.267088 Ce\n0.739005 0.554767 0.232912 Ce\n0.093652 0.906348 0.250000 Mg\n0.906348 0.093652 0.750000 Mg\n",
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{
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"structure_string": "Sc4 Ni4 Ge4\n1.0\n4.089778 0.000000 0.000000\n0.000000 6.476874 0.000000\n0.000000 0.000000 7.086984\nSc Ni Ge\n4 4 4\ndirect\n0.250000 0.995140 0.292932 Sc\n0.250000 0.495140 0.207068 Sc\n0.750000 0.004860 0.707068 Sc\n0.750000 0.504860 0.792932 Sc\n0.250000 0.186889 0.921728 Ni\n0.250000 0.686889 0.578272 Ni\n0.750000 0.813111 0.078272 Ni\n0.750000 0.313111 0.421728 Ni\n0.250000 0.294013 0.593948 Ge\n0.250000 0.794013 0.906052 Ge\n0.750000 0.705987 0.406052 Ge\n0.750000 0.205987 0.093948 Ge\n",
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{
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"created_at": "2022-09-04T14:46:57.989017Z",
"structure_string": "Mg2 S2 O10\n1.0\n3.014122 3.878887 -1.701405\n3.014122 -3.878887 -1.701405\n-6.083086 0.000000 -4.590740\nMg S O\n2 2 10\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.091294 0.408706 0.250000 S\n0.908706 0.591294 0.750000 S\n0.230713 0.328587 0.104903 O\n0.171413 0.269287 0.395097 O\n0.769287 0.671413 0.895097 O\n0.828587 0.730713 0.604903 O\n0.171416 0.710504 0.344385 O\n0.789496 0.328584 0.155615 O\n0.828584 0.289496 0.655615 O\n0.210504 0.671416 0.844385 O\n0.648757 0.851243 0.250000 O\n0.351243 0.148757 0.750000 O\n",
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{
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{
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{
"id": "mp-1235423",
"created_at": "2022-09-04T14:46:58.000103Z",
"structure_string": "Li1 Tb2 P2 O8\n1.0\n5.800254 -0.137168 -1.659344\n-3.399967 4.701275 -1.659344\n-0.005484 -0.010428 5.983600\nLi Tb P O\n1 2 2 8\ndirect\n0.858615 0.141385 0.250000 Li\n0.144223 0.855777 0.250000 Tb\n0.877162 0.122838 0.750000 Tb\n0.374302 0.625698 0.750000 P\n0.617122 0.382878 0.250000 P\n0.772841 0.356114 0.082346 O\n0.705600 0.791313 0.935449 O\n0.368630 0.785333 0.586745 O\n0.792147 0.713300 0.423196 O\n0.286700 0.207853 0.076804 O\n0.214667 0.631370 0.913255 O\n0.208687 0.294400 0.564551 O\n0.643886 0.227159 0.417654 O\n",
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"formula_full": "Li1 Tb2 P2 O8",
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"formation_energy": null,
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"energy_uncorrected": -96.09027506,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.333000Z",
"spacegroup": 5
}
]
}