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{
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{
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"structure_string": "Nb8 Si14 Ni8\n1.0\n0.000000 0.000000 4.609956\n-7.511953 7.511953 2.304978\n-7.511953 -7.511953 2.304978\nNb Si Ni\n8 14 8\ndirect\n0.217211 0.871633 0.693946 Nb\n0.782789 0.128367 0.306054 Nb\n0.782789 0.306054 0.128367 Nb\n0.217211 0.693946 0.871633 Nb\n0.911157 0.306054 0.871633 Nb\n0.088843 0.693946 0.128367 Nb\n0.088843 0.128367 0.693946 Nb\n0.911157 0.871633 0.306054 Nb\n0.330823 0.000000 0.338354 Si\n0.669177 0.000000 0.661646 Si\n0.669177 0.661646 0.000000 Si\n0.330823 0.338354 0.000000 Si\n0.000000 0.371401 0.628599 Si\n0.000000 0.628599 0.371401 Si\n0.628599 0.371401 0.371401 Si\n0.371401 0.628599 0.628599 Si\n0.500000 0.809870 0.190130 Si\n0.500000 0.190130 0.809870 Si\n0.690130 0.809870 0.809870 Si\n0.309870 0.190130 0.190130 Si\n0.746195 0.000000 0.000000 Si\n0.253805 0.000000 0.000000 Si\n0.382229 0.500000 0.235543 Ni\n0.117771 0.500000 0.764457 Ni\n0.117771 0.764457 0.500000 Ni\n0.382229 0.235543 0.500000 Ni\n0.617771 0.764457 0.500000 Ni\n0.882229 0.235543 0.500000 Ni\n0.882229 0.500000 0.235543 Ni\n0.617771 0.500000 0.764457 Ni\n",
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"spacegroup": 139
},
{
"id": "mp-18583",
"created_at": "2022-09-04T14:45:24.651516Z",
"structure_string": "Ti8 Si14 Ni8\n1.0\n-6.286772 6.286772 2.475459\n6.286772 -6.286772 2.475459\n6.286772 6.286772 -2.475459\nTi Si Ni\n8 14 8\ndirect\n0.310053 0.500000 0.810053 Ti\n0.134420 0.865580 0.000000 Ti\n0.500000 0.310053 0.810053 Ti\n0.689947 0.500000 0.189947 Ti\n0.865580 0.134420 0.000000 Ti\n0.134420 0.134420 0.268839 Ti\n0.865580 0.865580 0.731161 Ti\n0.500000 0.689947 0.189947 Ti\n0.248957 0.248957 0.000000 Si\n0.287979 0.000000 0.287979 Si\n0.704274 0.295726 0.000000 Si\n0.295726 0.295726 0.591453 Si\n0.704274 0.704274 0.408547 Si\n0.295726 0.704274 0.000000 Si\n0.000000 0.712021 0.712021 Si\n0.000000 0.287979 0.287979 Si\n0.751043 0.751043 0.000000 Si\n0.093290 0.500000 0.593290 Si\n0.500000 0.906710 0.406710 Si\n0.500000 0.093290 0.593290 Si\n0.906710 0.500000 0.406710 Si\n0.712021 0.000000 0.712021 Si\n0.601245 0.101245 0.202489 Ni\n0.898755 0.398755 0.797511 Ni\n0.101245 0.898755 0.500000 Ni\n0.601245 0.398755 0.500000 Ni\n0.398755 0.898755 0.797511 Ni\n0.101245 0.601245 0.202489 Ni\n0.898755 0.101245 0.500000 Ni\n0.398755 0.601245 0.500000 Ni\n",
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"volume": 391.355236731844,
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"formula_full": "Ti8 Si14 Ni8",
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},
{
"id": "mp-976184",
"created_at": "2022-09-04T14:40:57.872044Z",
"structure_string": "Hf8 Co8 Si14\n1.0\n-6.430764 6.430764 2.523379\n6.430764 -6.430764 2.523379\n6.430764 6.430764 -2.523379\nHf Co Si\n8 8 14\ndirect\n0.137485 0.137485 0.274971 Hf\n0.862515 0.862515 0.725029 Hf\n0.137485 0.862515 0.000000 Hf\n0.862515 0.137485 0.000000 Hf\n0.303622 0.500000 0.803622 Hf\n0.696378 0.500000 0.196378 Hf\n0.500000 0.696378 0.196378 Hf\n0.500000 0.303622 0.803622 Hf\n0.102061 0.602061 0.204121 Co\n0.397939 0.897939 0.795879 Co\n0.897939 0.102061 0.500000 Co\n0.602061 0.397939 0.500000 Co\n0.602061 0.102061 0.204121 Co\n0.897939 0.397939 0.795879 Co\n0.102061 0.897939 0.500000 Co\n0.397939 0.602061 0.500000 Co\n0.289709 0.289709 0.579418 Si\n0.710291 0.710291 0.420582 Si\n0.289709 0.710291 0.000000 Si\n0.710291 0.289709 0.000000 Si\n0.091814 0.500000 0.591814 Si\n0.908186 0.500000 0.408186 Si\n0.500000 0.908186 0.408186 Si\n0.500000 0.091814 0.591814 Si\n0.250539 0.250539 0.000000 Si\n0.749461 0.749461 0.000000 Si\n0.301398 0.000000 0.301398 Si\n0.698602 0.000000 0.698602 Si\n0.000000 0.698602 0.698602 Si\n0.000000 0.301398 0.301398 Si\n",
"nsites": 30,
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"elements": [
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"chemical_system": "Co-Hf-Si",
"density": 9.12024410093246,
"density_atomic": 0.07187099132476425,
"volume": 417.41458475838556,
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"formula_full": "Hf8 Co8 Si14",
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"spacegroup": 139
},
{
"id": "mp-1218663",
"created_at": "2022-09-04T14:46:11.272980Z",
"structure_string": "Sr8 Mn6 Cu4 Se4 O15\n1.0\n17.739660 2.813589 0.000000\n-17.739660 2.813589 0.000000\n0.000000 0.051764 5.626443\nSr Mn Cu Se O\n8 6 4 4 15\ndirect\n0.414296 0.092575 0.253437 Sr\n0.907425 0.585704 0.746563 Sr\n0.585704 0.907425 0.746563 Sr\n0.092575 0.414296 0.253437 Sr\n0.312620 0.201565 0.257049 Sr\n0.798435 0.687380 0.742951 Sr\n0.687380 0.798435 0.742951 Sr\n0.201565 0.312620 0.257049 Sr\n0.355386 0.135047 0.754787 Mn\n0.864953 0.644614 0.245213 Mn\n0.644614 0.864953 0.245213 Mn\n0.135047 0.355386 0.754787 Mn\n0.744368 0.744368 0.255649 Mn\n0.255632 0.255632 0.744351 Mn\n0.750092 0.249908 0.500000 Cu\n0.250092 0.749908 0.000000 Cu\n0.249908 0.750092 0.500000 Cu\n0.749908 0.250092 0.000000 Cu\n0.457718 0.043097 0.749908 Se\n0.956903 0.542282 0.250092 Se\n0.542282 0.956903 0.250092 Se\n0.043097 0.457718 0.749908 Se\n0.264219 0.158193 0.788877 O\n0.841807 0.735781 0.211123 O\n0.735781 0.841807 0.211123 O\n0.158193 0.264219 0.788877 O\n0.612389 0.387611 0.500000 O\n0.122081 0.877919 0.000000 O\n0.117744 0.882256 0.500000 O\n0.617738 0.382262 0.000000 O\n0.387611 0.612389 0.500000 O\n0.877919 0.122081 0.000000 O\n0.882256 0.117744 0.500000 O\n0.382262 0.617738 0.000000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Sr8 Mn6 Cu4 Se4 O15",
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},
{
"id": "mp-1218690",
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"structure_string": "Sr8 Mn6 Cu4 S4 O15\n1.0\n17.340078 2.792534 0.000000\n-17.340078 2.792534 0.000000\n0.000000 0.033036 5.584885\nSr Mn Cu S O\n8 6 4 4 15\ndirect\n0.315779 0.200098 0.257868 Sr\n0.799902 0.684221 0.742132 Sr\n0.684221 0.799902 0.742132 Sr\n0.200098 0.315779 0.257868 Sr\n0.418215 0.086102 0.252153 Sr\n0.913898 0.581785 0.747847 Sr\n0.581785 0.913898 0.747847 Sr\n0.086102 0.418215 0.252153 Sr\n0.359697 0.132723 0.753765 Mn\n0.867277 0.640303 0.246235 Mn\n0.640303 0.867277 0.246235 Mn\n0.132723 0.359697 0.753765 Mn\n0.743317 0.743317 0.256746 Mn\n0.256683 0.256683 0.743254 Mn\n0.250102 0.749898 0.000000 Cu\n0.750166 0.249834 0.500000 Cu\n0.749898 0.250102 0.000000 Cu\n0.249834 0.750166 0.500000 Cu\n0.460610 0.040590 0.749726 S\n0.959410 0.539390 0.250274 S\n0.539390 0.959410 0.250274 S\n0.040590 0.460610 0.749726 S\n0.274500 0.165115 0.780208 O\n0.834885 0.725500 0.219792 O\n0.725500 0.834885 0.219792 O\n0.165115 0.274500 0.780208 O\n0.123655 0.876345 0.000000 O\n0.616795 0.383205 0.500000 O\n0.620579 0.379421 0.000000 O\n0.120598 0.879402 0.500000 O\n0.876345 0.123655 0.000000 O\n0.383205 0.616795 0.500000 O\n0.379421 0.620579 0.000000 O\n0.879402 0.120598 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"spacegroup": 12
},
{
"id": "mp-1214645",
"created_at": "2022-09-04T14:44:27.527782Z",
"structure_string": "Ba8 Ti12 Si8 O50\n1.0\n16.943382 0.000000 0.000000\n0.000000 5.932004 0.000000\n0.000000 2.929051 10.559706\nBa Ti Si O\n8 12 8 50\ndirect\n0.377958 0.601303 0.547216 Ba\n0.622042 0.398697 0.452784 Ba\n0.377958 0.398697 0.952784 Ba\n0.622042 0.601303 0.047216 Ba\n0.877705 0.593828 0.048155 Ba\n0.122295 0.406172 0.951845 Ba\n0.877705 0.406172 0.451845 Ba\n0.122295 0.593828 0.548155 Ba\n0.751743 0.500000 0.750000 Ti\n0.248257 0.500000 0.250000 Ti\n0.747198 0.000000 0.750000 Ti\n0.252802 0.000000 0.250000 Ti\n0.948495 0.763298 0.727771 Ti\n0.051505 0.236702 0.272229 Ti\n0.948495 0.236702 0.772229 Ti\n0.051505 0.763298 0.227771 Ti\n0.551272 0.758084 0.730319 Ti\n0.448728 0.241916 0.269681 Ti\n0.551272 0.241916 0.769681 Ti\n0.448728 0.758084 0.230319 Ti\n0.251048 0.887429 0.972601 Si\n0.748952 0.112571 0.027399 Si\n0.251048 0.112571 0.527399 Si\n0.748952 0.887429 0.472601 Si\n0.383157 0.000000 0.750000 Si\n0.616843 0.000000 0.250000 Si\n0.118607 0.000000 0.750000 Si\n0.881393 0.000000 0.250000 Si\n0.328762 0.939088 0.879302 O\n0.671238 0.060912 0.120698 O\n0.328762 0.060912 0.620698 O\n0.671238 0.939088 0.379302 O\n0.747281 0.616055 0.556627 O\n0.252719 0.383945 0.443373 O\n0.747281 0.383945 0.943373 O\n0.252719 0.616055 0.056627 O\n0.750743 0.923821 0.943543 O\n0.249257 0.076179 0.056457 O\n0.750743 0.076179 0.556457 O\n0.249257 0.923821 0.443543 O\n0.547528 0.559027 0.627455 O\n0.452472 0.440973 0.372545 O\n0.547528 0.440973 0.872545 O\n0.452472 0.559027 0.127455 O\n0.555242 0.940184 0.870099 O\n0.444758 0.059816 0.129901 O\n0.555242 0.059816 0.629901 O\n0.444758 0.940184 0.370099 O\n0.824983 0.744416 0.756012 O\n0.175017 0.255584 0.243988 O\n0.824983 0.255584 0.743988 O\n0.175017 0.744416 0.256012 O\n0.432485 0.766198 0.749302 O\n0.567515 0.233802 0.250698 O\n0.432485 0.233802 0.750698 O\n0.567515 0.766198 0.249302 O\n0.826293 0.922063 0.378467 O\n0.173707 0.077937 0.621533 O\n0.826293 0.077937 0.121533 O\n0.173707 0.922063 0.878467 O\n0.931736 0.770722 0.243898 O\n0.068264 0.229278 0.756102 O\n0.931736 0.229278 0.256102 O\n0.068264 0.770722 0.743898 O\n0.251823 0.500000 0.750000 O\n0.748177 0.500000 0.250000 O\n0.943520 0.935571 0.870675 O\n0.056480 0.064429 0.129325 O\n0.943520 0.064429 0.629325 O\n0.056480 0.935571 0.370675 O\n0.673210 0.745527 0.759055 O\n0.326790 0.254473 0.240945 O\n0.673210 0.254473 0.740945 O\n0.326790 0.745527 0.259055 O\n0.952298 0.558196 0.627668 O\n0.047702 0.441804 0.372332 O\n0.952298 0.441804 0.872332 O\n0.047702 0.558196 0.127668 O\n",
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],
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"formula_full": "Ba8 Ti12 Si8 O50",
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},
{
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"id": "mp-1217885",
"created_at": "2022-09-04T14:45:59.359313Z",
"structure_string": "U12 Cd4 H6 C4 O51\n1.0\n7.056008 0.106340 -0.836727\n-0.403380 10.971532 -3.518923\n0.333650 -0.084824 15.276545\nU Cd H C O\n12 4 6 4 51\ndirect\n0.652554 0.925937 0.308820 U\n0.347861 0.073905 0.691298 U\n0.162916 0.736478 0.296976 U\n0.837527 0.263502 0.703390 U\n0.162620 0.097427 0.290383 U\n0.837234 0.902282 0.709718 U\n0.659831 0.229168 0.271069 U\n0.339364 0.771129 0.729150 U\n0.145447 0.409699 0.270924 U\n0.855114 0.590331 0.729875 U\n0.654596 0.592933 0.272991 U\n0.345950 0.407052 0.726925 U\n0.401463 0.712255 0.072573 Cd\n0.598470 0.287747 0.927701 Cd\n0.998367 0.355227 0.499027 Cd\n0.001103 0.644789 0.501303 Cd\n0.262156 0.122656 0.931901 H\n0.737749 0.877521 0.068263 H\n0.131682 0.109398 0.023250 H\n0.868141 0.890627 0.976810 H\n0.034202 0.186641 0.945134 H\n0.965691 0.813466 0.054984 H\n0.243782 0.288489 0.045975 C\n0.755972 0.711523 0.954269 C\n0.165598 0.168545 0.982806 C\n0.834222 0.831525 0.017312 C\n0.148729 0.749235 0.420761 O\n0.851521 0.250813 0.579646 O\n0.716922 0.311587 0.398253 O\n0.278609 0.690607 0.603657 O\n0.573235 0.869433 0.182230 O\n0.427123 0.130562 0.817758 O\n0.149466 0.344415 0.115359 O\n0.850529 0.655598 0.884878 O\n0.846694 0.773728 0.290256 O\n0.153501 0.225923 0.709676 O\n0.486618 0.765723 0.315835 O\n0.513527 0.234564 0.684330 O\n0.724125 0.610855 0.397678 O\n0.277316 0.388725 0.601711 O\n0.175969 0.710794 0.170520 O\n0.824415 0.288798 0.829843 O\n0.596329 0.588485 0.148417 O\n0.403423 0.411099 0.851541 O\n0.209927 0.547592 0.975951 O\n0.789960 0.452409 0.024245 O\n0.977592 0.550602 0.256798 O\n0.023022 0.448737 0.743272 O\n0.715306 0.979741 0.433295 O\n0.285421 0.020335 0.566718 O\n0.660667 0.401802 0.241326 O\n0.338634 0.597200 0.758544 O\n0.175981 0.015704 0.164575 O\n0.823003 0.983923 0.835365 O\n0.392755 0.337875 0.034877 O\n0.607188 0.662134 0.965352 O\n0.192072 0.931495 0.319829 O\n0.806668 0.068458 0.680352 O\n0.255367 0.885431 0.040696 O\n0.744529 0.114547 0.959719 O\n0.335762 0.550511 0.284649 O\n0.664968 0.449442 0.716261 O\n0.097189 0.462941 0.406065 O\n0.902452 0.537335 0.594606 O\n0.609532 0.146407 0.148338 O\n0.392290 0.853031 0.851819 O\n0.977547 0.254679 0.255499 O\n0.021801 0.746388 0.745695 O\n0.845218 0.058702 0.285158 O\n0.154323 0.942180 0.715359 O\n0.482727 0.087970 0.309959 O\n0.516825 0.911838 0.690064 O\n0.151666 0.190271 0.414133 O\n0.848733 0.810128 0.586042 O\n0.335529 0.279663 0.277651 O\n0.664244 0.718737 0.720875 O\n0.502438 0.462496 0.488434 O\n",
"nsites": 77,
"nelements": 5,
"elements": [
"U",
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O-U",
"density": 5.8563640459473225,
"density_atomic": 0.0650285281776316,
"volume": 1184.0956908891922,
"volume_molar": 9.26076743356385,
"formula_full": "U12 Cd4 H6 C4 O51",
"formula_reduced": "U12Cd4H6C4O51",
"formula_anonymous": "A4B4C6D12E51",
"energy": -628.48297561,
"energy_per_atom": -8.162116566363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -593.44597561,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.5139192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.235000Z",
"spacegroup": 1
}
]
}