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{
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"structure_string": "Ca2 Sn2 Ge4 O12\n1.0\n5.444647 -0.168421 1.036705\n1.204478 7.177242 0.698397\n-0.276802 -0.038107 7.305701\nCa Sn Ge O\n2 2 4 12\ndirect\n0.750001 0.329923 0.670076 Ca\n0.250001 0.670076 0.329924 Ca\n0.750001 0.892404 0.107596 Sn\n0.250001 0.107596 0.892403 Sn\n0.776146 0.394382 0.184789 Ge\n0.723856 0.815211 0.605618 Ge\n0.223856 0.605617 0.815211 Ge\n0.276145 0.184789 0.394382 Ge\n0.642274 0.022699 0.712192 O\n0.857728 0.287807 0.977300 O\n0.632894 0.623716 0.159343 O\n0.867108 0.840657 0.376284 O\n0.367108 0.376284 0.840657 O\n0.962957 0.626005 0.682312 O\n0.037044 0.373995 0.317687 O\n0.462957 0.682313 0.626005 O\n0.142274 0.712193 0.022700 O\n0.537044 0.317687 0.373994 O\n0.132893 0.159343 0.623716 O\n0.357727 0.977300 0.287807 O\n",
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{
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{
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"updated_at": "2022-09-04T14:37:28.491059Z",
"structure_string": "Mg2 Sn2 Ge4 O12\n1.0\n5.197004 -0.274653 0.865179\n1.052122 7.026315 0.348148\n-0.459401 -0.336348 7.090352\nMg Sn Ge O\n2 2 4 12\ndirect\n0.750000 0.299055 0.700945 Mg\n0.250000 0.700944 0.299056 Mg\n0.749999 0.886138 0.113862 Sn\n0.250000 0.113861 0.886139 Sn\n0.795108 0.400362 0.202297 Ge\n0.704891 0.797703 0.599639 Ge\n0.204891 0.599638 0.797704 Ge\n0.295108 0.202296 0.400362 Ge\n0.644064 0.019050 0.712032 O\n0.855935 0.287968 0.980950 O\n0.606044 0.615848 0.185397 O\n0.893954 0.814603 0.384152 O\n0.393955 0.384151 0.814603 O\n0.887227 0.596273 0.708160 O\n0.112773 0.403726 0.291841 O\n0.387227 0.708159 0.596274 O\n0.144064 0.712032 0.019051 O\n0.612772 0.291841 0.403726 O\n0.106045 0.185396 0.615848 O\n0.355936 0.980949 0.287968 O\n",
"nsites": 20,
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{
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"created_at": "2022-09-04T14:37:28.486596Z",
"updated_at": "2022-09-04T14:37:28.486615Z",
"structure_string": "Ba1 Zn1 Ni4 O8\n1.0\n2.616995 -4.532769 0.000000\n2.616995 4.532769 0.000000\n-0.000000 0.000000 7.107449\nBa Zn Ni O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333332 0.666666 0.741522 Ni\n0.666666 0.333332 0.741522 Ni\n0.333332 0.666666 0.258478 Ni\n0.666666 0.333332 0.258478 Ni\n0.319842 0.319842 0.680023 O\n0.680157 -0.000001 0.680023 O\n-0.000001 0.680157 0.680023 O\n0.680156 0.680156 0.319977 O\n-0.000000 0.319843 0.319977 O\n0.319843 -0.000000 0.319977 O\n0.333332 0.666666 0.000000 O\n0.666666 0.333332 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:37:28.482411Z",
"updated_at": "2022-09-04T14:37:28.482433Z",
"structure_string": "Li2 Nb1 Cr3 O8\n1.0\n5.956602 0.005907 0.004177\n2.983416 5.155616 0.004177\n2.983416 1.722476 4.859369\nLi Nb Cr O\n2 1 3 8\ndirect\n0.126765 0.126766 0.126766 Li\n0.873234 0.873236 0.873236 Li\n0.500000 0.500001 0.500001 Nb\n0.000000 0.500001 0.500000 Cr\n0.500000 0.000001 0.500000 Cr\n0.500000 0.500000 0.000001 Cr\n0.264928 0.264928 0.264928 O\n0.259251 0.259251 0.719503 O\n0.259250 0.719503 0.259251 O\n0.719502 0.259251 0.259251 O\n0.280497 0.740750 0.740750 O\n0.740749 0.280498 0.740750 O\n0.740749 0.740750 0.280499 O\n0.735071 0.735073 0.735073 O\n",
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"density_atomic": 0.09392204359312699,
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"formula_full": "Li2 Nb1 Cr3 O8",
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{
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"created_at": "2022-09-04T14:37:37.655541Z",
"updated_at": "2022-09-04T14:37:37.655586Z",
"structure_string": "H8 C2 N4 O2\n1.0\n5.504776 0.000000 -0.000000\n0.000000 5.504776 0.000000\n0.000000 0.000000 4.681425\nH C N O\n8 2 4 2\ndirect\n0.852642 0.647359 0.955935 H\n0.352642 0.852642 0.044064 H\n0.647359 0.147358 0.044064 H\n0.147358 0.352642 0.955935 H\n0.263344 0.236656 0.281001 H\n0.236656 0.736657 0.718998 H\n0.763344 0.263344 0.718998 H\n0.736657 0.763344 0.281001 H\n0.500000 0.000000 0.677172 C\n0.000000 0.500000 0.322827 C\n0.351623 0.851623 0.825602 N\n0.148378 0.351623 0.174397 N\n0.648378 0.148378 0.825602 N\n0.851623 0.648378 0.174397 N\n0.000000 0.500000 0.595846 O\n0.500000 0.000000 0.404153 O\n",
"nsites": 16,
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"volume": 141.85915637792814,
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"formula_full": "H8 C2 N4 O2",
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},
{
"id": "jvasp-10727",
"created_at": "2022-09-04T14:37:27.167624Z",
"updated_at": "2022-09-04T14:37:27.167660Z",
"structure_string": "Rb1 Cd1 N3 O6\n1.0\n5.385911 -0.014981 -0.056479\n-0.056916 5.385631 -0.056479\n-0.014865 -0.014981 5.386186\nRb Cd N O\n1 1 3 6\ndirect\n0.547628 0.547628 0.547628 Rb\n0.012111 0.012111 0.012111 Cd\n0.071504 0.464561 0.028189 N\n0.464562 0.028189 0.071504 N\n0.028190 0.071504 0.464562 N\n0.580681 0.231463 0.069675 O\n0.069675 0.580682 0.231463 O\n0.833436 0.061545 0.594637 O\n0.594636 0.833436 0.061545 O\n0.061545 0.594636 0.833436 O\n0.231463 0.069676 0.580682 O\n",
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],
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"volume": 156.22082976905182,
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"formula_full": "Rb1 Cd1 N3 O6",
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{
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"created_at": "2022-09-04T14:37:13.314985Z",
"updated_at": "2022-09-04T14:37:13.315006Z",
"structure_string": "Li4 Nb4 Cu4 O16\n1.0\n5.804602 0.000000 -0.000000\n-0.000000 5.804602 0.000000\n0.000000 -0.000000 9.655446\nLi Nb Cu O\n4 4 4 16\ndirect\n0.000000 0.240753 0.000000 Li\n0.000000 0.759247 0.500000 Li\n0.240753 0.000000 0.250000 Li\n0.759247 0.000000 0.750000 Li\n0.256541 0.256541 0.625000 Nb\n0.256541 0.743459 0.875000 Nb\n0.743459 0.256541 0.375000 Nb\n0.743459 0.743459 0.125000 Nb\n0.759242 0.500000 0.750000 Cu\n0.500000 0.759242 0.500000 Cu\n0.500000 0.240757 0.000000 Cu\n0.240757 0.500000 0.250000 Cu\n0.743386 0.994223 0.492104 O\n0.743386 0.005777 0.007897 O\n0.742455 0.481037 0.009855 O\n0.742455 0.518963 0.490145 O\n0.518963 0.742455 0.759856 O\n0.518963 0.257544 0.740145 O\n0.481037 0.742455 0.240145 O\n0.005777 0.743386 0.242103 O\n0.257544 0.518963 0.509855 O\n0.257544 0.481037 0.990145 O\n0.256613 0.994223 0.507897 O\n0.256613 0.005777 0.992104 O\n0.994223 0.256613 0.742104 O\n0.005777 0.256613 0.257897 O\n0.481037 0.257544 0.259855 O\n0.994223 0.743386 0.757897 O\n",
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"created_at": "2022-09-04T14:37:09.324850Z",
"updated_at": "2022-09-04T14:37:09.324871Z",
"structure_string": "Ca4 Y2 Sb2 O10\n1.0\n6.056159 0.007799 0.013062\n-0.008608 5.943684 -0.000936\n-2.539400 -2.973951 7.446254\nCa Y Sb O\n4 2 2 10\ndirect\n0.787255 0.363215 0.745488 Ca\n0.619934 0.134154 0.227208 Ca\n0.119950 0.595897 0.227196 Ca\n0.287213 0.885061 0.745465 Ca\n0.682792 0.733512 0.476042 Y\n0.182794 0.245356 0.476040 Y\n0.478645 0.502478 -0.000339 Sb\n-0.021340 -0.000031 -0.000313 Sb\n0.609900 0.170277 0.910427 O\n0.791828 0.685065 0.039635 O\n0.414786 0.399371 0.369656 O\n0.884125 0.757719 0.745622 O\n0.351564 0.916060 0.481892 O\n0.384127 0.490763 0.745625 O\n0.851542 0.068677 0.481871 O\n0.109947 0.242995 0.910416 O\n0.914821 0.473170 0.369718 O\n0.291754 0.857393 0.039673 O\n",
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{
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"created_at": "2022-09-04T14:37:30.657367Z",
"updated_at": "2022-09-04T14:37:30.657395Z",
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{
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"structure_string": "Mo2 W1 Se4 S2\n1.0\n3.278356 0.000000 -0.000000\n-1.639178 2.839141 -0.000010\n-0.000000 -0.000104 28.328847\nMo W Se S\n2 1 4 2\ndirect\n0.333307 0.666615 0.115413 Mo\n0.666675 0.333348 0.349536 Mo\n0.333332 0.666662 0.575997 W\n0.333343 0.666687 0.409202 Se\n0.666643 0.333282 0.055796 Se\n0.666641 0.333281 0.175108 Se\n0.333337 0.666674 0.289853 Se\n0.666661 0.333320 0.521386 S\n0.666668 0.333333 0.630550 S\n",
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{
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"created_at": "2022-09-04T14:37:28.451456Z",
"updated_at": "2022-09-04T14:37:28.451480Z",
"structure_string": "Li2 V4 Si4 O16\n1.0\n0.000000 4.797788 -0.000503\n10.049004 0.000000 0.000000\n0.000000 -0.012266 -5.725301\nLi V Si O\n2 4 4 16\ndirect\n0.749928 0.701959 0.250353 Li\n0.250071 0.201959 0.749647 Li\n0.252289 0.467362 0.008962 V\n0.247734 0.936189 0.491083 V\n0.752265 0.436190 0.508917 V\n0.747711 0.967362 0.991037 V\n0.189705 0.794246 0.991978 Si\n0.310256 0.609286 0.508087 Si\n0.810295 0.294246 0.008021 Si\n0.689743 0.109286 0.491913 Si\n0.974794 0.594231 0.495040 O\n0.975800 0.372599 0.787670 O\n0.034441 0.881795 0.780327 O\n0.465575 0.521748 0.719717 O\n0.524293 0.030898 0.712263 O\n0.585277 0.263348 0.500801 O\n0.025205 0.094232 0.504959 O\n0.024199 0.872598 0.212329 O\n0.475707 0.530898 0.287737 O\n0.534424 0.021748 0.280283 O\n0.965558 0.381795 0.219673 O\n0.914649 0.140171 0.999219 O\n0.085351 0.640170 0.000781 O\n0.474837 0.309337 0.994978 O\n0.414722 0.763348 0.499198 O\n0.525163 0.809337 0.005022 O\n",
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}