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{
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"updated_at": "2022-09-04T14:38:09.256206Z",
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{
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{
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"structure_string": "Cr6 Cl18\n1.0\n5.972620 -0.000000 -0.000000\n-2.986310 5.172440 0.000000\n0.000000 0.000000 17.352296\nCr Cl\n6 18\ndirect\n0.999836 0.000164 0.666667 Cr\n0.666506 0.333494 0.666667 Cr\n0.999836 0.999673 0.333333 Cr\n0.666506 0.333011 0.333333 Cr\n0.666989 0.333494 0.000000 Cr\n0.000327 0.000164 0.000000 Cr\n0.333164 0.018458 0.589912 Cl\n0.684803 0.666822 0.589911 Cl\n0.684803 0.017981 0.410089 Cl\n0.333658 0.315136 0.076771 Cl\n0.982019 0.666822 0.076756 Cl\n0.981478 0.666343 0.410104 Cl\n0.982019 0.315197 0.923244 Cl\n0.684864 0.018522 0.743438 Cl\n0.981542 0.666836 0.743422 Cl\n0.333164 0.314706 0.410088 Cl\n0.981542 0.314706 0.256578 Cl\n0.333178 0.315197 0.743423 Cl\n0.333178 0.017981 0.256577 Cl\n0.685294 0.018458 0.076755 Cl\n0.981478 0.315136 0.589896 Cl\n0.685294 0.666836 0.923245 Cl\n0.684864 0.666343 0.256562 Cl\n0.333658 0.018522 0.923229 Cl\n",
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{
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"structure_string": "Ca8 B4 H4 N8\n1.0\n3.654584 -0.000000 0.000000\n-0.000000 9.162674 0.000000\n0.000000 0.000000 9.989445\nCa B H N\n8 4 4 8\ndirect\n0.250000 0.676327 0.524802 Ca\n0.749999 0.323673 0.475197 Ca\n0.250000 0.176327 0.975197 Ca\n0.749999 0.823672 0.024802 Ca\n0.250000 0.525738 0.155177 Ca\n0.749999 0.474261 0.844822 Ca\n0.250000 0.025738 0.344823 Ca\n0.749999 0.974261 0.655177 Ca\n0.250000 0.234823 0.676100 B\n0.749999 0.765177 0.323900 B\n0.250000 0.734823 0.823899 B\n0.749999 0.265177 0.176100 B\n0.250000 0.959516 0.104918 H\n0.749999 0.040483 0.895081 H\n0.250000 0.459516 0.395082 H\n0.749999 0.540483 0.604918 H\n0.749999 0.346993 0.063602 N\n0.749999 0.678738 0.217236 N\n0.250000 0.321261 0.782763 N\n0.749999 0.178739 0.282764 N\n0.250000 0.821261 0.717236 N\n0.749999 0.846993 0.436398 N\n0.250000 0.153007 0.563601 N\n0.250000 0.653006 0.936398 N\n",
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"structure_string": "Sm8 I16\n1.0\n7.323935 -0.000000 0.000000\n0.000000 8.246333 0.000000\n0.000000 0.000000 13.984730\nSm I\n8 16\ndirect\n0.672595 0.550084 0.094830 Sm\n0.172595 0.949915 0.094830 Sm\n0.672595 0.050084 0.405170 Sm\n0.827404 0.550084 0.594830 Sm\n0.827404 0.050084 0.905170 Sm\n0.327405 0.449916 0.905170 Sm\n0.327405 0.949915 0.594830 Sm\n0.172595 0.449916 0.405170 Sm\n0.482700 0.795115 0.952696 I\n0.295392 0.114901 0.296405 I\n0.517300 0.704884 0.452696 I\n0.704608 0.385099 0.796405 I\n0.517300 0.204884 0.047304 I\n0.204608 0.114901 0.796405 I\n0.017300 0.795115 0.452696 I\n0.795391 0.885099 0.203595 I\n0.982699 0.704884 0.952696 I\n0.295392 0.614901 0.203595 I\n0.017300 0.295116 0.047304 I\n0.795391 0.385099 0.296405 I\n0.704608 0.885099 0.703595 I\n0.204608 0.614901 0.703595 I\n0.982699 0.204884 0.547304 I\n0.482700 0.295116 0.547304 I\n",
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"structure_string": "Ti6 Cl18\n1.0\n6.019427 0.000000 0.080532\n3.009713 5.183051 0.040265\n-0.144477 0.000000 17.616810\nTi Cl\n6 18\ndirect\n0.328801 0.677642 0.333278 Ti\n0.671198 0.322358 0.666722 Ti\n0.338822 0.322356 0.000000 Ti\n0.993555 0.677642 0.666722 Ti\n0.661178 0.677644 0.000000 Ti\n0.006445 0.322358 0.333278 Ti\n0.999718 0.342260 0.078413 Cl\n0.667308 0.342261 0.411693 Cl\n0.325668 0.342249 0.254864 Cl\n0.011379 -0.000000 0.251006 Cl\n0.000281 0.657740 0.921587 Cl\n0.341978 0.657740 0.078413 Cl\n0.332691 0.657739 0.588307 Cl\n0.009569 0.657739 0.411693 Cl\n0.343707 -0.000000 0.917744 Cl\n0.990431 0.342261 0.588307 Cl\n0.656292 -0.000000 0.082256 Cl\n0.323832 -0.000000 0.415555 Cl\n0.676168 -0.000000 0.584445 Cl\n0.988621 -0.000000 0.748994 Cl\n0.674331 0.657750 0.745137 Cl\n0.658021 0.342260 0.921587 Cl\n0.332081 0.342249 0.745137 Cl\n0.667919 0.657750 0.254864 Cl\n",
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},
{
"id": "jvasp-44651",
"created_at": "2022-09-04T14:38:05.816051Z",
"updated_at": "2022-09-04T14:38:05.816078Z",
"structure_string": "Mn2 Fe2 P4 O16\n1.0\n0.000000 4.676939 0.036354\n5.647329 0.000000 0.000000\n0.000000 -0.195087 -9.623738\nMn Fe P O\n2 2 4 16\ndirect\n0.567275 0.250000 0.229846 Mn\n0.432725 0.750000 0.770155 Mn\n0.945526 0.250000 0.728145 Fe\n0.054474 0.750000 0.271856 Fe\n0.883362 0.750000 0.584212 P\n0.612822 0.750000 0.091640 P\n0.387177 0.250000 0.908360 P\n0.116638 0.250000 0.415789 P\n0.260646 0.465654 0.339867 O\n0.209659 0.750000 0.607899 O\n0.293886 0.750000 0.115156 O\n0.219682 0.040482 0.832255 O\n0.219682 0.459518 0.832255 O\n0.333794 0.250000 0.064250 O\n0.666206 0.750000 0.935751 O\n0.790341 0.250000 0.392102 O\n0.780318 0.959518 0.167746 O\n0.706114 0.250000 0.884844 O\n0.260646 0.034346 0.339867 O\n0.739353 0.534346 0.660133 O\n0.739353 0.965654 0.660133 O\n0.815510 0.750000 0.428469 O\n0.780318 0.540482 0.167746 O\n0.184490 0.250000 0.571532 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.929792220167712,
"density_atomic": 0.09443458867237116,
"volume": 254.14416833290775,
"volume_molar": 6.377049812641271,
"formula_full": "Mn2 Fe2 P4 O16",
"formula_reduced": "MnFe(PO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.1880851451149423,
"spacegroup": 11
}
]
}