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{
"id": "jvasp-120494",
"created_at": "2022-09-04T14:38:52.403834Z",
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{
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"created_at": "2022-09-04T14:38:53.013183Z",
"updated_at": "2022-09-04T14:38:53.013212Z",
"structure_string": "Ba4 Na4 P4 O16\n1.0\n5.427865 0.000000 0.000000\n0.000000 7.858168 0.000000\n-0.000000 0.000000 10.053323\nBa Na P O\n4 4 4 16\ndirect\n0.250000 0.973634 0.189434 Ba\n0.749999 0.026367 0.810566 Ba\n0.749999 0.526367 0.689434 Ba\n0.250000 0.473633 0.310566 Ba\n0.250000 0.617748 0.944312 Na\n0.749999 0.382253 0.055687 Na\n0.749999 0.882253 0.444313 Na\n0.250000 0.117747 0.555687 Na\n0.250000 0.253463 0.930135 P\n0.749999 0.746538 0.069865 P\n0.749999 0.246538 0.430135 P\n0.250000 0.753463 0.569865 P\n0.749999 0.710172 0.916806 O\n0.250000 0.289828 0.083193 O\n0.250000 0.057809 0.904864 O\n0.749999 0.942191 0.095136 O\n0.749999 0.442191 0.404864 O\n0.250000 0.557809 0.595135 O\n0.515240 0.663920 0.129546 O\n0.984759 0.163920 0.370454 O\n0.484759 0.836080 0.629546 O\n0.015240 0.336080 0.870454 O\n0.515240 0.163920 0.370454 O\n0.984759 0.663920 0.129546 O\n0.749999 0.210172 0.583193 O\n0.015240 0.836080 0.629546 O\n0.484759 0.336080 0.870454 O\n0.250000 0.789828 0.416806 O\n",
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{
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"updated_at": "2022-09-04T14:38:50.201003Z",
"structure_string": "Li2 V2 Ni2 O8\n1.0\n4.668330 0.000000 2.028107\n-0.000000 6.159700 0.000000\n-0.003284 -0.000000 5.089843\nLi V Ni O\n2 2 2 8\ndirect\n0.335428 0.750000 0.335427 Li\n0.664573 0.250000 0.664572 Li\n0.352307 0.250000 0.352306 V\n0.647694 0.750000 0.647693 V\n0.000000 0.500000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.234783 0.025708 0.234783 O\n0.234783 0.474292 0.234783 O\n0.765218 0.974292 0.765217 O\n0.765218 0.525708 0.765217 O\n0.731904 0.250000 0.233935 O\n0.766066 0.750000 0.268097 O\n0.233935 0.250000 0.731903 O\n0.268098 0.750000 0.766065 O\n",
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{
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"created_at": "2022-09-04T14:38:52.443035Z",
"updated_at": "2022-09-04T14:38:52.443060Z",
"structure_string": "Zr4 Cr4 Ag4 S16\n1.0\n7.387239 0.019769 0.076491\n0.122001 7.386258 0.076491\n0.039747 0.039201 10.546718\nZr Cr Ag S\n4 4 4 16\ndirect\n-0.000125 0.249704 0.624781 Zr\n0.749704 -0.000125 0.374781 Zr\n0.499875 0.749704 0.124781 Zr\n0.249704 0.499875 0.874781 Zr\n0.000059 0.750066 0.625068 Cr\n0.750066 0.500059 0.875068 Cr\n0.250066 0.000059 0.375068 Cr\n0.500059 0.250066 0.125068 Cr\n0.985123 0.515195 0.250161 Ag\n0.485123 0.015195 0.750161 Ag\n0.515195 0.485123 0.500161 Ag\n0.015195 0.985123 0.000161 Ag\n0.772363 0.516214 0.644273 S\n0.992805 0.269668 0.868588 S\n0.227943 0.983841 0.605919 S\n0.516214 0.272363 0.894273 S\n0.269667 0.492805 0.118588 S\n0.507013 0.730135 0.881210 S\n0.730135 0.007013 0.131210 S\n0.769668 0.992805 0.618588 S\n0.272363 0.016214 0.144273 S\n0.492805 0.769668 0.368588 S\n0.727943 0.483841 0.105919 S\n0.016214 0.772363 0.394273 S\n0.983841 0.727943 0.855919 S\n0.007013 0.230135 0.381210 S\n0.483841 0.227943 0.355919 S\n0.230135 0.507013 0.631210 S\n",
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{
"id": "jvasp-116789",
"created_at": "2022-09-04T14:38:52.506260Z",
"updated_at": "2022-09-04T14:38:52.506275Z",
"structure_string": "Fe2 Mo2 Cl2 O8\n1.0\n4.697962 0.016434 0.000000\n-0.115497 6.572319 0.000000\n-0.000000 -0.000000 6.570332\nFe Mo Cl O\n2 2 2 8\ndirect\n0.234988 0.257546 0.250000 Fe\n0.765010 0.742454 0.750000 Fe\n-0.000023 0.248302 0.750000 Mo\n0.000022 0.751698 0.250000 Mo\n0.727408 0.227526 0.250000 Cl\n0.272590 0.772473 0.750000 Cl\n0.222642 0.973006 0.250000 O\n0.777357 0.026994 0.750000 O\n0.231132 0.538245 0.250000 O\n0.768867 0.461755 0.750000 O\n0.774090 0.741669 0.468176 O\n0.774090 0.741669 0.031823 O\n0.225909 0.258331 0.968176 O\n0.225909 0.258331 0.531823 O\n",
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{
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"created_at": "2022-09-04T14:38:50.610522Z",
"updated_at": "2022-09-04T14:38:50.610533Z",
"structure_string": "K2 La2 Cu2 Te8\n1.0\n4.484667 -0.000000 0.000000\n0.000000 4.484667 0.000000\n-0.000000 -0.000000 21.213413\nK La Cu Te\n2 2 2 8\ndirect\n-0.000000 0.500000 0.140023 K\n0.500000 0.000000 0.859977 K\n-0.000000 0.500000 0.600049 La\n0.500000 0.000000 0.399951 La\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.722102 Te\n0.500000 0.500000 0.277898 Te\n-0.000000 0.500000 0.442244 Te\n0.500000 0.000000 0.557756 Te\n-0.000000 0.500000 0.929605 Te\n0.500000 0.000000 0.070395 Te\n0.000000 0.000000 0.277898 Te\n0.500000 0.500000 0.722102 Te\n",
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{
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"created_at": "2022-09-04T14:38:48.543909Z",
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"structure_string": "Li4 Ni4 P4 O16\n1.0\n5.153806 -0.003352 -0.038404\n1.556284 7.321127 -0.440305\n-0.021774 -0.137452 8.024521\nLi Ni P O\n4 4 4 16\ndirect\n0.292979 0.185430 0.899278 Li\n0.310389 0.676477 0.576996 Li\n0.689611 0.323523 0.423004 Li\n0.707021 0.814571 0.100721 Li\n0.147181 0.943386 0.310694 Ni\n0.188060 0.458183 0.217285 Ni\n0.811940 0.541819 0.782715 Ni\n0.852819 0.056615 0.689306 Ni\n0.751642 0.718510 0.436027 P\n0.775265 0.212190 0.086013 P\n0.224736 0.787812 0.913987 P\n0.248359 0.281492 0.563973 P\n0.866997 0.648432 0.260191 O\n0.741131 0.554971 0.542511 O\n0.818019 0.036450 0.182417 O\n0.568673 0.361487 0.183150 O\n0.673884 0.173167 0.906576 O\n0.465909 0.825117 0.429550 O\n0.534091 0.174884 0.570449 O\n0.042562 0.279288 0.078919 O\n0.431328 0.638514 0.816849 O\n0.181981 0.963551 0.817582 O\n0.258869 0.445030 0.457489 O\n0.133003 0.351569 0.739808 O\n0.957437 0.720713 0.921081 O\n0.055050 0.163552 0.481738 O\n0.326116 0.826834 0.093424 O\n0.944950 0.836449 0.518262 O\n",
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"structure_string": "Er2 Mo2 Cl2 O8\n1.0\n6.039721 0.016186 1.521731\n1.752282 5.779965 1.521731\n0.006226 0.004631 6.805161\nEr Mo Cl O\n2 2 2 8\ndirect\n0.778350 0.778350 0.108869 Er\n0.221650 0.221649 0.891130 Er\n0.362579 0.362579 0.269733 Mo\n0.637421 0.637421 0.730267 Mo\n0.990983 0.990983 0.762185 Cl\n0.009017 0.009017 0.237815 Cl\n0.490864 0.107802 0.154176 O\n0.509136 0.892197 0.845823 O\n0.892198 0.509136 0.845823 O\n0.456353 0.456352 0.800219 O\n0.705212 0.705212 0.462170 O\n0.107802 0.490864 0.154177 O\n0.294788 0.294788 0.537830 O\n0.543648 0.543647 0.199781 O\n",
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{
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"created_at": "2022-09-04T14:36:11.572612Z",
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"structure_string": "K2 Ce2 Ge2 Se8\n1.0\n6.570765 0.000000 -2.134624\n0.000000 7.066268 0.000000\n-0.033853 0.000000 8.929054\nK Ce Ge Se\n2 2 2 8\ndirect\n0.248512 0.718208 0.938551 K\n0.751489 0.218208 0.061450 K\n0.732195 0.213034 0.555228 Ce\n0.267806 0.713035 0.444772 Ce\n0.716829 0.746383 0.315710 Ge\n0.283172 0.246383 0.684290 Ge\n0.917849 0.750958 0.144522 Se\n0.082152 0.250957 0.855478 Se\n0.492755 0.968883 0.719784 Se\n0.927575 0.805867 0.581424 Se\n0.072426 0.305867 0.418576 Se\n0.463459 0.991959 0.265963 Se\n0.536542 0.491959 0.734037 Se\n0.507246 0.468883 0.280216 Se\n",
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"created_at": "2022-09-04T14:36:08.847195Z",
"updated_at": "2022-09-04T14:36:08.847221Z",
"structure_string": "Ca4 Al4 B4 O16\n1.0\n5.799868 0.000000 0.000000\n0.000000 7.286398 -3.956868\n0.000000 -0.001622 8.684237\nCa Al B O\n4 4 4 16\ndirect\n0.011328 0.949924 0.185383 Ca\n0.511329 0.764542 0.814618 Ca\n0.011328 0.050076 0.814618 Ca\n0.511329 0.235459 0.185383 Ca\n0.739408 0.278817 0.587875 Al\n0.739408 0.721184 0.412125 Al\n0.239408 0.690942 0.412125 Al\n0.239408 0.309059 0.587875 Al\n0.474912 0.846754 0.218951 B\n0.974912 0.372197 0.218951 B\n0.974912 0.627803 0.781050 B\n0.474912 0.153247 0.781050 B\n0.779505 0.517483 0.736189 O\n0.942914 0.812250 0.884551 O\n0.493166 0.265102 0.465608 O\n0.442913 0.072302 0.884551 O\n0.993166 0.200507 0.465608 O\n0.279505 0.218706 0.736189 O\n0.442913 0.927699 0.115449 O\n0.993166 0.799494 0.534392 O\n0.692469 0.829326 0.277375 O\n0.692469 0.170674 0.722626 O\n0.192468 0.551952 0.722626 O\n0.192468 0.448049 0.277375 O\n0.279505 0.781294 0.263811 O\n0.779505 0.482517 0.263811 O\n0.493166 0.734899 0.534392 O\n0.942914 0.187751 0.115449 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ca",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Ca-O",
"density": 2.5678836657837696,
"density_atomic": 0.0763026140613585,
"volume": 366.9599049055369,
"volume_molar": 7.892443573633421,
"formula_full": "Ca4 Al4 B4 O16",
"formula_reduced": "CaAlBO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.057714257619048,
"spacegroup": 37
}
]
}