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{
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{
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"structure_string": "Li4 Ni4 B4 O12\n1.0\n-0.204209 0.000001 3.093446\n8.961477 -0.000012 0.287694\n-0.000012 9.419123 0.000004\nLi Ni B O\n4 4 4 12\ndirect\n0.246103 0.131933 0.709224 Li\n0.253863 0.368058 0.209202 Li\n0.746102 0.631933 0.790777 Li\n0.753861 0.868058 0.290797 Li\n0.751888 0.219168 0.939507 Ni\n0.251884 0.719169 0.560491 Ni\n0.748134 0.280865 0.439436 Ni\n0.248138 0.780863 0.060564 Ni\n0.249391 0.102650 0.202631 B\n0.250534 0.397340 0.702616 B\n0.749393 0.602650 0.297369 B\n0.750536 0.897340 0.797385 B\n0.735785 0.049234 0.798615 O\n0.764165 0.450770 0.298560 O\n0.235784 0.549237 0.701386 O\n0.264164 0.950767 0.201440 O\n0.236577 0.177787 0.332372 O\n0.263490 0.322200 0.832382 O\n0.736582 0.677788 0.167628 O\n0.763490 0.822199 0.667618 O\n0.250001 0.191656 0.080153 O\n0.250067 0.308339 0.580129 O\n0.750000 0.691658 0.419848 O\n0.750072 0.808337 0.919871 O\n",
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},
{
"id": "mp-1234460",
"created_at": "2022-09-04T14:40:43.231631Z",
"structure_string": "Hf8 Mg1 N8 O4\n1.0\n5.761678 -0.118852 -0.120474\n2.999489 -5.064169 0.065143\n3.101606 1.829192 -10.300929\nHf Mg N O\n8 1 8 4\ndirect\n0.176570 0.315037 0.283890 Hf\n0.007888 0.934845 0.946200 Hf\n0.336397 0.292698 0.995556 Hf\n0.619869 0.407318 0.565786 Hf\n0.497415 0.667414 0.301576 Hf\n0.851799 0.966276 0.239898 Hf\n0.663389 0.600959 0.999344 Hf\n0.859217 0.794591 0.682367 Hf\n0.281184 0.088757 0.571914 Mg\n0.460117 0.015570 0.367220 N\n0.586049 0.237446 0.121985 N\n0.240161 0.767688 0.602641 N\n0.779396 0.317053 0.363022 N\n0.397991 0.569243 0.915018 N\n0.904693 0.562610 0.147785 N\n0.902684 0.457771 0.610473 N\n0.721585 0.871111 0.890253 N\n0.305113 0.917032 0.159739 O\n0.109648 0.680337 0.343094 O\n0.070990 0.236420 0.908326 O\n0.558756 0.116396 0.634185 O\n",
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{
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"structure_string": "Mo4 H8 C8 O16\n1.0\n11.523964 0.000000 0.000000\n0.000000 5.636859 0.000000\n0.000000 2.875205 7.613450\nMo H C O\n4 8 8 16\ndirect\n0.451739 0.345009 0.488929 Mo\n0.548261 0.654991 0.511071 Mo\n0.048261 0.345009 0.988929 Mo\n0.951739 0.654991 0.011071 Mo\n0.560981 0.734599 0.003891 H\n0.281026 0.897320 0.905827 H\n0.718974 0.102680 0.094173 H\n0.781026 0.102680 0.594173 H\n0.439019 0.265401 0.996109 H\n0.939019 0.734599 0.503891 H\n0.218974 0.897320 0.405827 H\n0.060981 0.265401 0.496109 H\n0.798570 0.217994 0.063861 C\n0.956566 0.670302 0.645727 C\n0.201430 0.782006 0.936139 C\n0.298570 0.782006 0.436139 C\n0.456566 0.329698 0.854273 C\n0.043434 0.329698 0.354273 C\n0.543434 0.670302 0.145727 C\n0.701430 0.217994 0.563861 C\n0.982756 0.530777 0.286176 O\n0.584073 0.798164 0.235680 O\n0.393358 0.883964 0.463733 O\n0.415927 0.201836 0.764320 O\n0.106642 0.883964 0.963733 O\n0.294212 0.553978 0.439821 O\n0.517244 0.530777 0.786176 O\n0.915927 0.798164 0.735680 O\n0.205788 0.553978 0.939821 O\n0.794212 0.446022 0.060179 O\n0.705788 0.446022 0.560179 O\n0.482756 0.469223 0.213824 O\n0.606642 0.116036 0.536267 O\n0.017244 0.469223 0.713824 O\n0.084073 0.201836 0.264320 O\n0.893358 0.116036 0.036267 O\n",
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"formula_full": "Mo4 H8 C8 O16",
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:40:56.521699Z",
"structure_string": "Mg1 Zn4 Se8 O20\n1.0\n6.437965 0.118155 0.000000\n0.128069 7.196848 0.000000\n0.000000 0.000000 10.299678\nMg Zn Se O\n1 4 8 20\ndirect\n0.750000 0.500000 0.736552 Mg\n0.750000 0.000000 0.944551 Zn\n0.250000 0.500000 0.560844 Zn\n0.250000 0.000000 0.048512 Zn\n0.750000 0.500000 0.426397 Zn\n0.085966 0.319140 0.859658 Se\n0.538766 0.153663 0.658812 Se\n0.961234 0.846337 0.658812 Se\n0.414034 0.680860 0.859658 Se\n0.955276 0.632788 0.155168 Se\n0.455881 0.859122 0.339520 Se\n0.044119 0.140878 0.339520 Se\n0.544724 0.367212 0.155168 Se\n0.750000 0.000000 0.580096 O\n0.250000 0.500000 0.940631 O\n0.250000 0.000000 0.428698 O\n0.750000 0.500000 0.067374 O\n0.216088 0.293613 0.708563 O\n0.668541 0.229133 0.792079 O\n0.831459 0.770867 0.792079 O\n0.283912 0.706387 0.708563 O\n0.827217 0.696362 0.295078 O\n0.335066 0.807134 0.197765 O\n0.164934 0.192866 0.197765 O\n0.672783 0.303638 0.295078 O\n0.059641 0.344615 0.427784 O\n0.561453 0.164924 0.071322 O\n0.938547 0.835076 0.071322 O\n0.440359 0.655385 0.427784 O\n0.927009 0.626698 0.578880 O\n0.460820 0.924405 0.901666 O\n0.039180 0.075595 0.901666 O\n0.572991 0.373302 0.578880 O\n",
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{
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{
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"structure_string": "Ca1 Tl6 Si2 O7\n1.0\n-0.076369 -0.015038 -4.850208\n-10.256206 0.057893 -0.150375\n-5.234774 8.258834 -0.049377\nCa Tl Si O\n1 6 2 7\ndirect\n0.252910 0.468286 0.454663 Ca\n0.787495 0.811391 0.391089 Tl\n0.708290 0.826255 0.736831 Tl\n0.777111 0.404908 0.904433 Tl\n0.093561 0.089599 0.663118 Tl\n0.205227 0.153824 0.264685 Tl\n0.186614 0.621609 0.058111 Tl\n0.293400 0.697687 0.650897 Si\n0.711072 0.349618 0.324280 Si\n0.143123 0.871897 0.570172 O\n0.187286 0.575624 0.837732 O\n0.236565 0.633449 0.532698 O\n0.825616 0.166404 0.424174 O\n0.814198 0.441710 0.132762 O\n0.795098 0.438172 0.418256 O\n0.368432 0.347253 0.326544 O\n",
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{
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"id": "mp-23856",
"created_at": "2022-09-04T14:42:56.286981Z",
"structure_string": "Li2 H2 O2\n1.0\n3.591363 0.000000 0.000000\n0.000000 3.591363 0.000000\n0.000000 0.000000 4.410464\nLi H O\n2 2 2\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.587026 H\n0.000000 0.500000 0.412974 H\n0.000000 0.500000 0.193022 O\n0.500000 0.000000 0.806978 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Li",
"H",
"O"
],
"chemical_system": "H-Li-O",
"density": 1.3981430842277045,
"density_atomic": 0.105474715058532,
"volume": 56.885671572285055,
"volume_molar": 5.7095586905905185,
"formula_full": "Li2 H2 O2",
"formula_reduced": "LiHO",
"formula_anonymous": "ABC",
"energy": -31.26990882,
"energy_per_atom": -5.2116514700000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.895908819999995,
"band_gap": 4.0057,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.971000Z",
"spacegroup": 129
}
]
}