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{
"id": "mp-1044359",
"created_at": "2022-09-04T14:44:23.313039Z",
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{
"id": "mp-541081",
"created_at": "2022-09-04T14:44:23.315559Z",
"structure_string": "Na2 Mg4 H6 S4 O16\n1.0\n6.395114 0.000000 0.000000\n-3.169865 7.265901 0.000000\n-3.187426 -2.688720 7.996161\nNa Mg H S O\n2 4 6 4 16\ndirect\n0.459451 0.830528 0.093986 Na\n0.540549 0.169472 0.906014 Na\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.820418 0.826984 0.812727 Mg\n0.179582 0.173016 0.187273 Mg\n0.613199 0.718527 0.504321 H\n0.386801 0.281473 0.495679 H\n0.708920 0.440417 0.726397 H\n0.291080 0.559583 0.273603 H\n0.459518 0.440577 0.727556 H\n0.540482 0.559423 0.272444 H\n0.933944 0.704445 0.162641 S\n0.066056 0.295555 0.837359 S\n0.770396 0.253393 0.292342 S\n0.229604 0.746607 0.707658 S\n0.819724 0.752707 0.277727 O\n0.180276 0.247293 0.722273 O\n0.789578 0.247605 0.721522 O\n0.210422 0.752395 0.278478 O\n0.971295 0.864109 0.076761 O\n0.028705 0.135891 0.923239 O\n0.728162 0.084534 0.372315 O\n0.271838 0.915466 0.627685 O\n0.502035 0.802714 0.832423 O\n0.497965 0.197286 0.167577 O\n0.128779 0.796428 0.828884 O\n0.871221 0.203572 0.171116 O\n0.714942 0.855145 0.573576 O\n0.285058 0.144855 0.426424 O\n0.615278 0.516111 0.714610 O\n0.384722 0.483889 0.285390 O\n",
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"density": 2.3843074364066257,
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"formula_full": "Na2 Mg4 H6 S4 O16",
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{
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"structure_string": "V6 Cr2 O20\n1.0\n-0.000049 6.584975 4.569946\n-6.579845 0.000103 4.569862\n6.579705 0.000145 4.569656\nV Cr O\n6 2 20\ndirect\n0.250506 0.559033 0.808156 V\n0.749173 0.441793 0.191225 V\n0.750961 0.940210 0.690779 V\n0.250008 0.749843 0.499908 V\n0.249998 0.249965 0.999897 V\n0.249484 0.058653 0.309664 V\n0.749868 0.751020 0.000638 Cr\n0.750079 0.249614 0.499752 Cr\n0.249869 0.881432 0.133497 O\n0.250210 0.383176 0.631209 O\n0.748026 0.618719 0.368595 O\n0.752042 0.116472 0.866724 O\n0.751695 0.750506 0.784080 O\n0.748084 0.252258 0.286058 O\n0.533641 0.964175 0.216122 O\n0.533623 0.465733 0.713958 O\n0.966361 0.749626 0.997599 O\n0.966389 0.247555 0.499534 O\n0.747935 0.536451 0.002538 O\n0.752048 0.033889 0.500207 O\n0.250333 0.967168 0.499309 O\n0.249688 0.467162 0.998010 O\n0.032072 0.750626 0.500421 O\n0.030864 0.252083 0.002222 O\n0.467933 0.532429 0.282733 O\n0.469028 0.033328 0.782900 O\n0.249813 0.749451 0.717510 O\n0.250272 0.247629 0.216755 O\n",
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"formula_full": "V6 Cr2 O20",
"formula_reduced": "V3CrO10",
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{
"id": "mp-1184670",
"created_at": "2022-09-04T14:44:23.361586Z",
"structure_string": "Hf6 Al2\n1.0\n3.077258 -5.329968 0.000000\n3.077258 5.329968 0.000000\n0.000000 0.000000 5.007521\nHf Al\n6 2\ndirect\n0.169684 0.339368 0.250000 Hf\n0.660632 0.830316 0.250000 Hf\n0.169684 0.830316 0.250000 Hf\n0.830316 0.660632 0.750000 Hf\n0.339368 0.169684 0.750000 Hf\n0.830316 0.169684 0.750000 Hf\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n",
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"density": 11.371635125586822,
"density_atomic": 0.04870221359284935,
"volume": 164.26358084829621,
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{
"id": "mp-1071835",
"created_at": "2022-09-04T14:44:27.690361Z",
"structure_string": "Dy2 Cu4\n1.0\n-2.154589 3.397487 3.620160\n2.154589 -3.397487 3.620160\n2.154589 3.397487 -3.620160\nDy Cu\n2 4\ndirect\n0.208489 0.458489 0.750000 Dy\n0.791511 0.541511 0.250000 Dy\n0.384463 0.834581 0.549882 Cu\n0.615537 0.165419 0.450118 Cu\n0.215301 0.165419 0.049882 Cu\n0.784699 0.834581 0.950118 Cu\n",
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{
"id": "mp-1372141",
"created_at": "2022-09-04T14:44:23.222302Z",
"structure_string": "Ca4 Fe2 Sb2 O12\n1.0\n7.805654 0.000000 0.000000\n0.000000 5.502922 0.000000\n0.000000 0.017959 5.650962\nCa Fe Sb O\n4 2 2 12\ndirect\n0.750000 0.480926 0.564650 Ca\n0.250000 0.519074 0.435350 Ca\n0.750000 0.999139 0.041222 Ca\n0.250000 0.000861 0.958778 Ca\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.451385 0.706673 0.696739 O\n0.049822 0.807165 0.208939 O\n0.951385 0.293327 0.303261 O\n0.549822 0.192835 0.791061 O\n0.450178 0.807165 0.208939 O\n0.950178 0.192835 0.791061 O\n0.250000 0.103841 0.535186 O\n0.048615 0.706673 0.696739 O\n0.750000 0.582059 0.970828 O\n0.548615 0.293327 0.303261 O\n0.750000 0.896159 0.464814 O\n0.250000 0.417941 0.029172 O\n",
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"formula_full": "Ca4 Fe2 Sb2 O12",
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{
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{
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{
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"structure_string": "Sr2 Ti1 O4\n1.0\n-1.963869 1.963869 6.341402\n1.963869 -1.963869 6.341402\n1.963869 1.963869 -6.341402\nSr Ti O\n2 1 4\ndirect\n0.645289 0.645289 0.000000 Sr\n0.354711 0.354711 0.000000 Sr\n0.000000 0.000000 0.000000 Ti\n0.841775 0.841775 0.000000 O\n0.158225 0.158225 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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{
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"structure_string": "Gd1 Bi2 Br1 O4\n1.0\n3.944661 0.000000 0.000000\n0.000000 3.944661 0.000000\n0.000000 0.000000 9.372463\nGd Bi Br O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.269871 Bi\n0.500000 0.500000 0.730129 Bi\n0.000000 0.000000 0.500000 Br\n0.000000 0.500000 0.151612 O\n0.500000 0.000000 0.848388 O\n0.000000 0.500000 0.848388 O\n0.500000 0.000000 0.151612 O\n",
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"id": "mp-1177868",
"created_at": "2022-09-04T14:44:23.250914Z",
"structure_string": "Li8 Ti4 Cr4 O16\n1.0\n-1.561436 2.496635 2.944527\n-14.614446 -9.140130 0.000015\n1.559836 -2.494065 2.941501\nLi Ti Cr O\n8 4 4 16\ndirect\n0.499992 0.375273 0.000017 Li\n0.999986 0.625193 0.500028 Li\n0.500008 0.875050 0.999986 Li\n0.999990 0.125204 0.499963 Li\n0.999980 0.249787 0.000003 Li\n0.500007 0.499592 0.500049 Li\n0.999978 0.749674 0.000008 Li\n0.500041 0.999607 0.499940 Li\n0.999989 0.375043 0.500026 Ti\n0.499988 0.624936 0.000026 Ti\n0.000003 0.874861 0.499978 Ti\n0.499997 0.124969 0.999967 Ti\n0.000004 0.500150 0.000052 Cr\n0.499986 0.750097 0.500009 Cr\n0.000039 0.999920 0.999944 Cr\n0.499983 0.250185 0.499995 Cr\n0.000002 0.488976 0.500054 O\n0.499985 0.738805 0.000014 O\n0.000036 0.988635 0.499940 O\n0.499995 0.238776 0.999994 O\n0.999983 0.261286 0.500009 O\n0.500002 0.511170 0.000050 O\n0.999984 0.761053 0.499998 O\n0.500045 0.011229 0.999947 O\n0.499989 0.630335 0.500031 O\n0.000009 0.880195 0.999966 O\n0.499999 0.130382 0.499969 O\n0.999991 0.380348 0.000037 O\n0.000020 0.119752 0.999962 O\n0.499989 0.369932 0.500025 O\n0.999995 0.619813 0.000031 O\n0.500003 0.869772 0.499980 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.953591165136972,
"density_atomic": 0.107162015710013,
"volume": 298.6132706442735,
"volume_molar": 5.619659839449347,
"formula_full": "Li8 Ti4 Cr4 O16",
"formula_reduced": "Li2TiCrO4",
"formula_anonymous": "ABC2D4",
"energy": -249.55850975,
"energy_per_atom": -7.7987034296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.57050975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0794096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.937000Z",
"spacegroup": 119
}
]
}