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{
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{
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{
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"structure_string": "Al1 Pd3\n1.0\n3.909386 0.000000 0.000000\n0.000000 3.909386 0.000000\n0.000000 0.000000 3.909386\nAl Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
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{
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"structure_string": "Yb2 In8 Pt2\n1.0\n2.244140 -8.370173 0.000000\n2.244140 8.370173 0.000000\n0.000000 0.000000 7.684219\nYb In Pt\n2 8 2\ndirect\n0.131766 0.868234 0.750000 Yb\n0.868234 0.131766 0.250000 Yb\n0.500000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.062742 0.937258 0.250000 In\n0.937258 0.062742 0.750000 In\n0.318140 0.681860 0.952351 In\n0.681860 0.318140 0.047649 In\n0.681860 0.318140 0.452351 In\n0.318140 0.681860 0.547649 In\n0.772614 0.227386 0.750000 Pt\n0.227386 0.772614 0.250000 Pt\n",
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{
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"created_at": "2022-09-04T14:44:19.895093Z",
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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",
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"formula_full": "Li8 Ti4 Cr4 O16",
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{
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{
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"structure_string": "Y4 Al4 Ni4\n1.0\n-2.695331 -4.668292 0.000000\n-5.279399 -0.064230 0.000000\n0.000000 0.000000 -8.615835\nY Al Ni\n4 4 4\ndirect\n0.338556 0.322874 0.543221 Y\n0.669101 0.661680 0.431966 Y\n0.669101 0.661680 0.068034 Y\n0.338556 0.322874 0.956779 Y\n0.835184 0.329579 0.750000 Al\n0.331723 0.830866 0.750000 Al\n0.837371 0.830911 0.750000 Al\n0.147310 0.705315 0.250000 Al\n0.667668 0.178103 0.250000 Ni\n0.154389 0.178082 0.250000 Ni\n0.005521 0.989017 0.509815 Ni\n0.005521 0.989017 0.990185 Ni\n",
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{
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"structure_string": "Li4 Cr8 O16\n1.0\n2.892023 -5.009130 0.000000\n2.892023 5.009130 0.000000\n0.000000 0.000000 9.376580\nLi Cr O\n4 8 16\ndirect\n0.333333 0.666667 0.894663 Li\n0.000000 0.000000 0.996972 Li\n0.000000 0.000000 0.496972 Li\n0.666667 0.333333 0.394663 Li\n0.170710 0.829290 0.211793 Cr\n0.333333 0.666667 0.486759 Cr\n0.170710 0.341420 0.211793 Cr\n0.658580 0.829290 0.211793 Cr\n0.341420 0.170710 0.711793 Cr\n0.666667 0.333333 0.986759 Cr\n0.829290 0.658580 0.711793 Cr\n0.829290 0.170710 0.711793 Cr\n0.168592 0.831408 0.603180 O\n0.043057 0.521529 0.341638 O\n0.333333 0.666667 0.100879 O\n0.000000 0.000000 0.308245 O\n0.000000 0.000000 0.808245 O\n0.168592 0.337184 0.603180 O\n0.478471 0.956943 0.341638 O\n0.478471 0.521529 0.341638 O\n0.337184 0.168592 0.103180 O\n0.662816 0.831408 0.603180 O\n0.521529 0.478471 0.841638 O\n0.521529 0.043057 0.841638 O\n0.666667 0.333333 0.600879 O\n0.831408 0.662816 0.103180 O\n0.956943 0.478471 0.841638 O\n0.831408 0.168592 0.103180 O\n",
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{
"id": "mp-1223902",
"created_at": "2022-09-04T14:44:19.145515Z",
"structure_string": "Hg1 Te1\n1.0\n-3.045603 3.045603 1.559410\n3.045603 -3.045603 1.559410\n3.045603 3.045603 -1.559410\nHg Te\n1 1\ndirect\n0.750000 0.250000 0.500000 Hg\n0.000000 0.000000 0.000000 Te\n",
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{
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"structure_string": "Mn3 Cr1 Ni2 P6 O24\n1.0\n7.276578 -4.263801 0.000000\n7.276578 4.263801 0.000000\n4.778151 0.000000 6.949666\nMn Cr Ni P O\n3 1 2 6 24\ndirect\n0.141739 0.141739 0.141739 Mn\n0.358444 0.358444 0.358444 Mn\n0.642027 0.642027 0.642027 Mn\n0.859602 0.859602 0.859602 Cr\n0.999859 0.999859 0.999859 Ni\n0.500585 0.500585 0.500585 Ni\n0.457000 0.749649 0.042131 P\n0.749649 0.042131 0.457000 P\n0.042131 0.457000 0.749649 P\n0.960165 0.541338 0.250214 P\n0.250214 0.960165 0.541338 P\n0.541338 0.250214 0.960165 P\n0.504220 0.314517 0.119958 O\n0.119958 0.504220 0.314517 O\n0.255434 0.909881 0.060371 O\n0.314517 0.119958 0.504220 O\n0.613908 0.811633 0.009374 O\n0.444042 0.583109 0.242907 O\n0.909881 0.060371 0.255434 O\n0.583109 0.242907 0.444042 O\n0.990987 0.382912 0.189256 O\n0.242907 0.444042 0.583109 O\n0.945615 0.740920 0.089538 O\n0.189256 0.990987 0.382912 O\n0.811633 0.009374 0.613908 O\n0.060371 0.255434 0.909881 O\n0.760030 0.554505 0.413782 O\n0.009374 0.613908 0.811633 O\n0.413782 0.760030 0.554505 O\n0.089538 0.945615 0.740920 O\n0.554505 0.413782 0.760030 O\n0.382912 0.189256 0.990987 O\n0.689268 0.883328 0.487756 O\n0.740920 0.089538 0.945615 O\n0.883328 0.487756 0.689268 O\n0.487756 0.689268 0.883328 O\n",
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"density_atomic": 0.08348038743720756,
"volume": 431.2390143981848,
"volume_molar": 7.213839016415378,
"formula_full": "Mn3 Cr1 Ni2 P6 O24",
"formula_reduced": "Mn3CrNi2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -283.01409968,
"energy_per_atom": -7.861502768888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.44109968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9993768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.020000Z",
"spacegroup": 146
}
]
}