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{
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{
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{
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{
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{
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"structure_string": "Na1 Fe7 P6 O24\n1.0\n6.482462 0.000000 0.000000\n-1.605562 7.935293 0.000000\n-2.969111 -3.170366 8.435844\nNa Fe P O\n1 7 6 24\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.000000 Fe\n0.715930 0.188409 0.707533 Fe\n0.284070 0.811591 0.292467 Fe\n0.960065 0.281762 0.473899 Fe\n0.039935 0.718238 0.526101 Fe\n0.607737 0.542428 0.890079 Fe\n0.392263 0.457572 0.109921 Fe\n0.226325 0.146474 0.764578 P\n0.773675 0.853526 0.235422 P\n0.085246 0.589150 0.829279 P\n0.914754 0.410850 0.170721 P\n0.598797 0.767911 0.631870 P\n0.401203 0.232089 0.368130 P\n0.301363 0.542075 0.913827 O\n0.698637 0.457925 0.086173 O\n0.113396 0.787029 0.910687 O\n0.886604 0.212971 0.089313 O\n0.281702 0.037614 0.237346 O\n0.718298 0.962386 0.762654 O\n0.873894 0.464950 0.833831 O\n0.126106 0.535050 0.166169 O\n0.751375 0.725094 0.540743 O\n0.248625 0.274906 0.459257 O\n0.632303 0.235473 0.490968 O\n0.367697 0.764527 0.509032 O\n0.937938 0.453397 0.348216 O\n0.062062 0.546603 0.651784 O\n0.548984 0.637278 0.714960 O\n0.451016 0.362722 0.285040 O\n0.547197 0.737856 0.228837 O\n0.452803 0.262144 0.771163 O\n0.766876 0.809361 0.061700 O\n0.233124 0.190639 0.938300 O\n0.789097 0.052027 0.296184 O\n0.210903 0.947973 0.703816 O\n0.980872 0.813762 0.342405 O\n0.019128 0.186238 0.657595 O\n",
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{
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{
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{
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"structure_string": "Mn4 Si4 O14\n1.0\n2.660914 4.194581 -0.000002\n-2.660912 4.194579 0.000000\n-0.000004 -0.000004 12.514162\nMn Si O\n4 4 14\ndirect\n0.042837 0.957164 0.000001 Mn\n0.042778 0.957226 0.500000 Mn\n0.008535 0.923361 0.250001 Mn\n0.076627 0.991454 0.750000 Mn\n0.378783 0.292812 0.132936 Si\n0.378781 0.292819 0.367063 Si\n0.707185 0.621222 0.632935 Si\n0.707186 0.621213 0.867063 Si\n0.237079 0.660964 0.135562 O\n0.237079 0.660968 0.364439 O\n0.339037 0.762920 0.635562 O\n0.339035 0.762920 0.864437 O\n0.279416 0.191733 0.249999 O\n0.808265 0.720584 0.750000 O\n0.828086 0.741862 0.535206 O\n0.828081 0.741856 0.964794 O\n0.258143 0.171918 0.035205 O\n0.258147 0.171924 0.464796 O\n0.847503 0.253103 0.864546 O\n0.847501 0.253108 0.635452 O\n0.746894 0.152497 0.135453 O\n0.746894 0.152500 0.364549 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mn-O-Si",
"density": 3.305521312103629,
"density_atomic": 0.07875384296610445,
"volume": 279.35144713469754,
"volume_molar": 7.646789709794761,
"formula_full": "Mn4 Si4 O14",
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"energy_uncorrected": -168.76653323,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:57.720000Z",
"spacegroup": 63
},
{
"id": "mp-755496",
"created_at": "2022-09-04T14:40:58.556236Z",
"structure_string": "Li4 Ni3 Sn1 O8\n1.0\n10.339717 -0.004724 0.018722\n8.640223 5.698761 0.016944\n13.815500 4.143900 2.582139\nLi Ni Sn O\n4 3 1 8\ndirect\n0.999951 0.999942 0.500066 Li\n0.999935 0.499925 0.500088 Li\n0.499931 0.999929 0.500088 Li\n0.499978 0.499972 0.500030 Li\n0.000213 0.500152 0.999757 Ni\n0.500102 0.000183 0.999801 Ni\n0.499855 0.499875 0.000168 Ni\n0.000333 0.000340 0.999574 Sn\n0.992251 0.994170 0.274023 O\n0.007463 0.504890 0.244759 O\n0.504067 0.001495 0.248676 O\n0.007581 0.005661 0.726216 O\n0.502380 0.503073 0.251404 O\n0.992450 0.495106 0.755312 O\n0.495931 0.998412 0.751396 O\n0.497580 0.496874 0.748640 O\n",
"nsites": 16,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 4.963758119148024,
"density_atomic": 0.10615466398111266,
"volume": 150.7234764818884,
"volume_molar": 5.67298744506551,
"formula_full": "Li4 Ni3 Sn1 O8",
"formula_reduced": "Li4Ni3SnO8",
"formula_anonymous": "AB3C4D8",
"energy": -96.05520544,
"energy_per_atom": -6.00345034,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.714000Z",
"spacegroup": 166
},
{
"id": "mp-1197893",
"created_at": "2022-09-04T14:40:57.026145Z",
"structure_string": "Ga8 P8 N8 O32 F12\n1.0\n7.719924 0.000000 0.000000\n0.000000 10.045391 0.000000\n0.000000 0.000000 12.532155\nGa P N O F\n8 8 8 32 12\ndirect\n0.507615 0.164481 0.380461 Ga\n0.492385 0.664481 0.619539 Ga\n0.007615 0.664481 0.119539 Ga\n0.992385 0.164481 0.880461 Ga\n0.216910 0.382588 0.242330 Ga\n0.783090 0.882588 0.757670 Ga\n0.716910 0.882588 0.257670 Ga\n0.283090 0.382588 0.742330 Ga\n0.415501 0.667511 0.187341 P\n0.584499 0.167511 0.812659 P\n0.915501 0.167511 0.312659 P\n0.084499 0.667511 0.687341 P\n0.327598 0.419970 0.486151 P\n0.672402 0.919970 0.513849 P\n0.827598 0.919970 0.013849 P\n0.172402 0.419970 0.986151 P\n0.736166 0.514853 0.372316 N\n0.263834 0.014853 0.627684 N\n0.236166 0.014853 0.127684 N\n0.763834 0.514853 0.872316 N\n0.345708 0.800275 0.912082 N\n0.654292 0.300275 0.087918 N\n0.845708 0.300275 0.587918 N\n0.154292 0.800275 0.412082 N\n0.401935 0.523461 0.229564 O\n0.598065 0.023461 0.770436 O\n0.901935 0.023461 0.270436 O\n0.098065 0.523461 0.729564 O\n0.538160 0.744886 0.258659 O\n0.461840 0.244886 0.741341 O\n0.038160 0.244886 0.241341 O\n0.961840 0.744886 0.758659 O\n0.493718 0.334860 0.466183 O\n0.506282 0.834860 0.533817 O\n0.993718 0.834860 0.033817 O\n0.006282 0.334860 0.966183 O\n0.483346 0.657417 0.068462 O\n0.516654 0.157417 0.931538 O\n0.983346 0.157417 0.431538 O\n0.016654 0.657417 0.568462 O\n0.373012 0.567352 0.505372 O\n0.626988 0.067352 0.494628 O\n0.873012 0.067352 0.994628 O\n0.126988 0.567352 0.005372 O\n0.237306 0.735406 0.174058 O\n0.762694 0.235406 0.825942 O\n0.737306 0.235406 0.325942 O\n0.262694 0.735406 0.674058 O\n0.197428 0.411590 0.394006 O\n0.802572 0.911590 0.605994 O\n0.697428 0.911590 0.105994 O\n0.302572 0.411590 0.894006 O\n0.253775 0.356126 0.087083 O\n0.746225 0.856126 0.912917 O\n0.753775 0.856126 0.412917 O\n0.246225 0.356126 0.587083 O\n0.400933 0.254604 0.260033 F\n0.599067 0.754604 0.739967 F\n0.900933 0.754604 0.239967 F\n0.099067 0.254604 0.760033 F\n0.039410 0.514080 0.217674 F\n0.960590 0.014080 0.782326 F\n0.539410 0.014080 0.282326 F\n0.460590 0.514080 0.717674 F\n0.296139 0.099140 0.426820 F\n0.703861 0.599140 0.573180 F\n0.796139 0.599140 0.073180 F\n0.203861 0.099140 0.926820 F\n",
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"elements": [
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],
"chemical_system": "F-Ga-N-O-P",
"density": 2.832177139468334,
"density_atomic": 0.06996861616617593,
"volume": 971.864297537335,
"volume_molar": 8.606917057924047,
"formula_full": "Ga8 P8 N8 O32 F12",
"formula_reduced": "Ga2P2N2O8F3",
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"energy": -407.82909916,
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"updated_at": "2021-11-28T01:34:57.714000Z",
"spacegroup": 33
}
]
}