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{
"id": "mp-777129",
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"structure_string": "Ti18 O36\n1.0\n9.904338 0.000000 0.000000\n-4.947271 10.618909 0.000000\n-4.944812 -3.250864 10.137884\nTi O\n18 36\ndirect\n0.751676 0.084034 0.916880 Ti\n0.567930 0.086205 0.588515 Ti\n0.673905 0.502557 0.835850 Ti\n0.158137 0.008153 0.319883 Ti\n0.075250 0.243884 0.415584 Ti\n0.257983 0.575708 0.417104 Ti\n0.262193 0.243420 0.749509 Ti\n0.574884 0.748993 0.918893 Ti\n0.164279 0.671355 0.649780 Ti\n0.165248 0.336994 0.982464 Ti\n0.665622 0.166636 0.169691 Ti\n0.756372 0.417392 0.584775 Ti\n0.747069 0.751106 0.252193 Ti\n0.073671 0.908784 0.750195 Ti\n0.571949 0.415291 0.255041 Ti\n0.663425 0.839152 0.501256 Ti\n0.251697 0.906406 0.084512 Ti\n0.075491 0.570825 0.083209 Ti\n0.600857 0.073261 0.752088 O\n0.349018 0.049430 0.475853 O\n0.487849 0.343897 0.796073 O\n0.628425 0.636429 0.856212 O\n0.116860 0.145862 0.320767 O\n0.216936 0.418937 0.449690 O\n0.211077 0.082890 0.776531 O\n0.711260 0.918786 0.929111 O\n0.122602 0.539915 0.240939 O\n0.129401 0.215453 0.574559 O\n0.211887 0.328901 0.848014 O\n0.203585 0.660790 0.511922 O\n0.722617 0.159289 0.040716 O\n0.352064 0.700397 0.802526 O\n0.848160 0.195790 0.324813 O\n0.849217 0.523049 0.991135 O\n0.974138 0.516560 0.612914 O\n0.969683 0.185923 0.945274 O\n0.622467 0.301817 0.188953 O\n0.127676 0.475273 0.996089 O\n0.120792 0.806554 0.664955 O\n0.970379 0.857856 0.295469 O\n0.715977 0.253709 0.602018 O\n0.707538 0.586615 0.267684 O\n0.120436 0.881628 0.910053 O\n0.607539 0.739457 0.083096 O\n0.603895 0.403231 0.418630 O\n0.736639 0.500898 0.709900 O\n0.349430 0.367447 0.138941 O\n0.707287 0.829872 0.365458 O\n0.850223 0.868818 0.653705 O\n0.478497 0.011101 0.136400 O\n0.483993 0.679311 0.467942 O\n0.606997 0.966883 0.518532 O\n0.207005 0.746118 0.110633 O\n0.196047 0.985427 0.183254 O\n",
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{
"id": "mp-1087553",
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"structure_string": "Ce12 Se24\n1.0\n8.349472 0.000000 0.000000\n0.000000 14.692051 0.000000\n0.000000 0.000000 17.629418\nCe Se\n12 24\ndirect\n0.750000 0.500000 0.708268 Ce\n0.750000 0.000000 0.208268 Ce\n0.250000 0.500000 0.291732 Ce\n0.250000 0.000000 0.791732 Ce\n0.930776 0.699273 0.084527 Ce\n0.569224 0.300727 0.084527 Ce\n0.569224 0.199273 0.584527 Ce\n0.930776 0.800727 0.584527 Ce\n0.069224 0.199273 0.415473 Ce\n0.430776 0.800727 0.415473 Ce\n0.430776 0.699273 0.915473 Ce\n0.069224 0.300727 0.915473 Ce\n0.875228 0.335526 0.036810 Se\n0.624772 0.664474 0.036810 Se\n0.624772 0.835526 0.536810 Se\n0.875228 0.164474 0.536810 Se\n0.124772 0.835526 0.463190 Se\n0.375228 0.164474 0.463190 Se\n0.375228 0.335526 0.963190 Se\n0.124772 0.664474 0.963190 Se\n0.953591 0.102556 0.294135 Se\n0.546409 0.897444 0.294135 Se\n0.546409 0.602556 0.794135 Se\n0.953591 0.397444 0.794135 Se\n0.071599 0.379745 0.375002 Se\n0.428401 0.620255 0.375002 Se\n0.428401 0.879745 0.875002 Se\n0.071599 0.120255 0.875002 Se\n0.928401 0.879745 0.124998 Se\n0.571599 0.120255 0.124998 Se\n0.571599 0.379745 0.624998 Se\n0.928401 0.620255 0.624998 Se\n0.046409 0.602556 0.205865 Se\n0.453591 0.397444 0.205865 Se\n0.453591 0.102556 0.705865 Se\n0.046409 0.897444 0.705865 Se\n",
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{
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{
"id": "mp-1226802",
"created_at": "2022-09-04T14:47:03.593661Z",
"structure_string": "Ce3 Y1\n1.0\n1.723815 -2.985735 0.000000\n1.723815 2.985735 0.000000\n0.000000 0.000000 11.213173\nCe Y\n3 1\ndirect\n0.333333 0.666667 0.000000 Ce\n0.000000 0.000000 0.756010 Ce\n0.000000 0.000000 0.243990 Ce\n0.666667 0.333333 0.500000 Y\n",
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{
"id": "mp-1080771",
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"structure_string": "Na1 Cl7\n1.0\n6.143235 0.000000 0.000000\n0.000000 6.143235 0.000000\n0.000000 0.000000 6.143235\nNa Cl\n1 7\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Cl\n0.000000 0.167124 0.500000 Cl\n0.000000 0.832876 0.500000 Cl\n0.500000 0.000000 0.167124 Cl\n0.500000 0.000000 0.832876 Cl\n0.167124 0.500000 0.000000 Cl\n0.832876 0.500000 0.000000 Cl\n",
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{
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"structure_string": "Sc1 Au4\n1.0\n-3.332762 3.332762 2.050032\n3.332762 -3.332762 2.050032\n3.332762 3.332762 -2.050032\nSc Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.601246 0.797219 0.398464 Au\n0.398754 0.202781 0.601536 Au\n0.202781 0.601246 0.804027 Au\n0.797219 0.398754 0.195973 Au\n",
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{
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{
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{
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{
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{
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"energy_per_atom": -6.956152436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.34228654,
"band_gap": 1.3036000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.072000Z",
"spacegroup": 2
}
]
}