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{
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{
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{
"id": "mp-631504",
"created_at": "2022-09-04T14:40:41.589227Z",
"structure_string": "Ba1 Si1 Tc2\n1.0\n0.000000 3.392547 3.392547\n3.392547 0.000000 3.392547\n3.392547 3.392547 0.000000\nBa Si Tc\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Tc\n0.750000 0.750000 0.750000 Tc\n",
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{
"id": "mp-1216768",
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"structure_string": "Tl2 Fe1 Cu3 Te4\n1.0\n3.984214 0.000000 0.000000\n0.000000 3.984214 0.000000\n0.000000 0.000000 15.866469\nTl Fe Cu Te\n2 1 3 4\ndirect\n0.000000 0.000000 0.997239 Tl\n0.500000 0.500000 0.502761 Tl\n0.000000 0.500000 0.250000 Fe\n0.500000 0.000000 0.750000 Cu\n0.500000 0.000000 0.250000 Cu\n0.000000 0.500000 0.750000 Cu\n0.500000 0.500000 0.143145 Te\n0.000000 0.000000 0.642022 Te\n0.000000 0.000000 0.356855 Te\n0.500000 0.500000 0.857978 Te\n",
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{
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"created_at": "2022-09-04T14:41:45.407202Z",
"structure_string": "Hf2 Br2 N2\n1.0\n10.347978 -1.816824 0.000000\n10.347978 1.816824 0.000000\n10.028993 0.000000 3.130623\nHf Br N\n2 2 2\ndirect\n0.791579 0.791579 0.791579 Hf\n0.208421 0.208421 0.208421 Hf\n0.606088 0.606088 0.606088 Br\n0.393912 0.393912 0.393912 Br\n0.861449 0.861449 0.861449 N\n0.138551 0.138551 0.138551 N\n",
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{
"id": "mp-779519",
"created_at": "2022-09-04T14:41:08.523029Z",
"structure_string": "Ba8 Hf6 O20\n1.0\n2.977297 -15.220814 0.000000\n2.977297 15.220814 0.000000\n0.000000 0.000000 5.934997\nBa Hf O\n8 6 20\ndirect\n0.931193 0.068807 0.500000 Ba\n0.203660 0.796340 0.500000 Ba\n0.796340 0.203660 0.500000 Ba\n0.068807 0.931193 0.500000 Ba\n0.703660 0.296340 0.000000 Ba\n0.431193 0.568807 0.000000 Ba\n0.296340 0.703660 0.000000 Ba\n0.568807 0.431193 0.000000 Ba\n0.500000 0.500000 0.500000 Hf\n0.360896 0.639104 0.500000 Hf\n0.639104 0.360896 0.500000 Hf\n0.139104 0.860896 0.000000 Hf\n0.000000 0.000000 0.000000 Hf\n0.860896 0.139104 0.000000 Hf\n0.430902 0.569098 0.500000 O\n0.292355 0.707645 0.500000 O\n0.707645 0.292355 0.500000 O\n0.569098 0.430902 0.500000 O\n0.229677 0.229677 0.729564 O\n0.899145 0.622405 0.739175 O\n0.622405 0.899145 0.739175 O\n0.122405 0.399145 0.760825 O\n0.399145 0.122405 0.760825 O\n0.729677 0.729677 0.770436 O\n0.930902 0.069098 0.000000 O\n0.207645 0.792355 0.000000 O\n0.792355 0.207645 0.000000 O\n0.069098 0.930902 0.000000 O\n0.270323 0.270323 0.229564 O\n0.600855 0.877595 0.239175 O\n0.877595 0.600855 0.239175 O\n0.100855 0.377595 0.260825 O\n0.377595 0.100855 0.260825 O\n0.770323 0.770323 0.270436 O\n",
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{
"id": "mp-21037",
"created_at": "2022-09-04T14:46:25.408713Z",
"structure_string": "U4 Fe2 S10\n1.0\n2.995322 7.247642 0.000000\n-2.995322 7.247642 0.000000\n0.000000 0.900363 6.889637\nU Fe S\n4 2 10\ndirect\n0.686277 0.095037 0.585295 U\n0.904963 0.313723 0.914705 U\n0.095037 0.686277 0.085295 U\n0.313723 0.904963 0.414705 U\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.692015 0.865275 0.308615 S\n0.134725 0.307985 0.191385 S\n0.307985 0.134725 0.691385 S\n0.865275 0.692015 0.808615 S\n0.475420 0.709405 0.075170 S\n0.290595 0.524580 0.424830 S\n0.097637 0.902363 0.750000 S\n0.902363 0.097637 0.250000 S\n0.709405 0.475420 0.575170 S\n0.524580 0.290595 0.924830 S\n",
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{
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"structure_string": "Ta4 Nb4 Ag8 O24\n1.0\n5.614271 0.000000 0.000000\n0.000000 5.686728 0.000000\n0.000000 0.000000 15.851884\nTa Nb Ag O\n4 4 8 24\ndirect\n0.252916 0.981257 0.875062 Ta\n0.747084 0.518743 0.375062 Ta\n0.252916 0.018743 0.124938 Ta\n0.747084 0.481257 0.624938 Ta\n0.746996 0.519448 0.125346 Nb\n0.253004 0.980552 0.625346 Nb\n0.746996 0.480552 0.874654 Nb\n0.253004 0.019448 0.374654 Nb\n0.748482 0.000000 0.000000 Ag\n0.251518 0.500000 0.500000 Ag\n0.250256 0.500000 0.000000 Ag\n0.749744 0.000000 0.500000 Ag\n0.752584 0.013182 0.249905 Ag\n0.247416 0.486818 0.749905 Ag\n0.752584 0.986818 0.750095 Ag\n0.247416 0.513182 0.250095 Ag\n0.465620 0.714860 0.110838 O\n0.534380 0.785140 0.610838 O\n0.465620 0.285140 0.889162 O\n0.534380 0.214860 0.389162 O\n0.532366 0.787167 0.889480 O\n0.467634 0.712833 0.389480 O\n0.532366 0.212833 0.110520 O\n0.467634 0.287167 0.610520 O\n0.807975 0.500000 0.000000 O\n0.192025 0.000000 0.500000 O\n0.193036 0.000000 0.000000 O\n0.806964 0.500000 0.500000 O\n0.691764 0.481582 0.250696 O\n0.308236 0.018418 0.750696 O\n0.691764 0.518418 0.749304 O\n0.308236 0.981582 0.249304 O\n0.968407 0.778225 0.139637 O\n0.031593 0.721775 0.639637 O\n0.968407 0.221775 0.860363 O\n0.031593 0.278225 0.360363 O\n0.033906 0.724237 0.860012 O\n0.966094 0.775763 0.360012 O\n0.033906 0.275763 0.139988 O\n0.966094 0.224237 0.639988 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:43:07.176913Z",
"structure_string": "Ba5 Ta4 O15\n1.0\n2.931149 -5.076900 0.000000\n2.931149 5.076900 0.000000\n0.000000 0.000000 11.981430\nBa Ta O\n5 4 15\ndirect\n0.333333 0.666667 0.788005 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.568915 Ba\n0.333333 0.666667 0.431085 Ba\n0.666667 0.333333 0.211995 Ba\n0.666667 0.333333 0.896432 Ta\n0.333333 0.666667 0.103568 Ta\n0.000000 0.000000 0.686392 Ta\n0.000000 0.000000 0.313608 Ta\n0.325759 0.162880 0.386280 O\n0.830641 0.661282 0.809214 O\n0.837120 0.162880 0.386280 O\n0.830641 0.169359 0.809214 O\n0.162880 0.325759 0.613720 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.837120 0.674241 0.386280 O\n0.500000 0.000000 0.000000 O\n0.661282 0.830641 0.190786 O\n0.338718 0.169359 0.809214 O\n0.169359 0.830641 0.190786 O\n0.169359 0.338718 0.190786 O\n0.162880 0.837120 0.613720 O\n0.674241 0.837120 0.613720 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta",
"density": 7.685422853584783,
"density_atomic": 0.06730325777017115,
"volume": 356.5949226701002,
"volume_molar": 8.947770077586076,
"formula_full": "Ba5 Ta4 O15",
"formula_reduced": "Ba5Ta4O15",
"formula_anonymous": "A4B5C15",
"energy": -213.82321854,
"energy_per_atom": -8.9093007725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.51821854,
"band_gap": 3.0865,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.360000Z",
"spacegroup": 164
},
{
"id": "mp-1101327",
"created_at": "2022-09-04T14:45:12.969920Z",
"structure_string": "Sr2 Ta2 N2 O4\n1.0\n4.007502 0.000000 0.000000\n0.000000 5.824052 0.000000\n0.000000 0.000000 5.824082\nSr Ta N O\n2 2 2 4\ndirect\n0.500000 0.764841 0.518821 Sr\n0.500000 0.235159 0.018821 Sr\n0.000000 0.732955 0.017270 Ta\n0.000000 0.267045 0.517270 Ta\n0.000000 0.488399 0.758657 N\n0.000000 0.511601 0.258657 N\n0.500000 0.769528 0.988505 O\n0.000000 0.982741 0.716788 O\n0.000000 0.017259 0.216788 O\n0.500000 0.230472 0.488505 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"N",
"O"
],
"chemical_system": "N-O-Sr-Ta",
"density": 7.6855435741968305,
"density_atomic": 0.07356538756858794,
"volume": 135.9334916937208,
"volume_molar": 8.186106209778774,
"formula_full": "Sr2 Ta2 N2 O4",
"formula_reduced": "SrTaNO2",
"formula_anonymous": "ABCD2",
"energy": -91.06122542,
"energy_per_atom": -9.106122542,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.59122542,
"band_gap": 1.2176999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.588000Z",
"spacegroup": 26
}
]
}