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{
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{
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"structure_string": "Na12 Mn4 Si4 B4 O28\n1.0\n0.109655 0.000034 5.288854\n8.949653 0.000790 0.216797\n0.001139 12.945341 0.000058\nNa Mn Si B O\n12 4 4 4 28\ndirect\n0.767768 0.083151 0.125057 Na\n0.767761 0.083202 0.625043 Na\n0.232268 0.916821 0.374939 Na\n0.232266 0.916812 0.874970 Na\n0.254319 0.263058 0.005385 Na\n0.254342 0.263107 0.505382 Na\n0.254265 0.263143 0.244620 Na\n0.254263 0.263199 0.744623 Na\n0.745752 0.736822 0.255403 Na\n0.745652 0.736795 0.755399 Na\n0.745578 0.736894 0.494594 Na\n0.745683 0.736889 0.994625 Na\n0.783886 0.334553 0.874897 Mn\n0.216042 0.665513 0.624977 Mn\n0.783901 0.334523 0.374908 Mn\n0.216165 0.665524 0.125062 Mn\n0.721848 0.429389 0.125019 Si\n0.721738 0.429379 0.624980 Si\n0.278215 0.570624 0.374974 Si\n0.278150 0.570621 0.874996 Si\n0.723390 0.068374 0.374983 B\n0.723345 0.068374 0.874995 B\n0.276671 0.931611 0.125050 B\n0.276637 0.931618 0.625010 B\n0.314349 0.078107 0.125049 O\n0.314346 0.078169 0.625049 O\n0.685790 0.921850 0.374965 O\n0.685756 0.921850 0.875005 O\n0.959976 0.133789 0.375028 O\n0.959943 0.133785 0.875027 O\n0.040044 0.866213 0.125009 O\n0.040015 0.866238 0.624937 O\n0.531036 0.182556 0.374936 O\n0.530965 0.182544 0.874935 O\n0.469016 0.817420 0.125098 O\n0.468937 0.817424 0.625039 O\n0.415779 0.478595 0.125309 O\n0.415654 0.478583 0.625224 O\n0.584291 0.521459 0.374741 O\n0.584246 0.521424 0.874750 O\n0.110870 0.422630 0.375063 O\n0.110770 0.422604 0.875069 O\n0.889241 0.577373 0.124974 O\n0.889124 0.577365 0.624919 O\n0.786435 0.317841 0.025782 O\n0.786489 0.317845 0.525750 O\n0.787207 0.317651 0.224111 O\n0.787104 0.317664 0.724092 O\n0.212851 0.682379 0.275895 O\n0.212794 0.682328 0.775896 O\n0.213510 0.682150 0.474216 O\n0.213559 0.682167 0.974245 O\n",
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"formula_full": "Na12 Mn4 Si4 B4 O28",
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{
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"structure_string": "Fe3 Ni20 B6\n1.0\n0.000000 5.233207 5.233207\n5.233207 0.000000 5.233207\n5.233207 5.233207 0.000000\nFe Ni B\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.337801 Ni\n0.662199 0.000000 0.337801 Ni\n0.000000 0.662199 0.337801 Ni\n0.662199 0.337801 0.000000 Ni\n0.000000 0.337801 0.000000 Ni\n0.000000 0.337801 0.662199 Ni\n0.337801 0.662199 0.000000 Ni\n0.337801 0.000000 0.662199 Ni\n0.337801 0.000000 0.000000 Ni\n0.000000 0.000000 0.662199 Ni\n0.000000 0.662199 0.000000 Ni\n0.662199 0.000000 0.000000 Ni\n0.617302 0.617302 0.148094 Ni\n0.617302 0.148094 0.617302 Ni\n0.148094 0.617302 0.617302 Ni\n0.617302 0.617302 0.617302 Ni\n0.382698 0.382698 0.851906 Ni\n0.382698 0.851906 0.382698 Ni\n0.851906 0.382698 0.382698 Ni\n0.382698 0.382698 0.382698 Ni\n0.727978 0.727978 0.272022 B\n0.272022 0.727978 0.272022 B\n0.727978 0.272022 0.272022 B\n0.272022 0.272022 0.727978 B\n0.727978 0.272022 0.727978 B\n0.272022 0.727978 0.727978 B\n",
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{
"id": "mp-1190077",
"created_at": "2022-09-04T14:40:18.069839Z",
"structure_string": "Yb6 Nd2 S12\n1.0\n4.118652 0.000000 0.000000\n0.000000 11.181228 0.000000\n0.000000 3.231468 11.083268\nYb Nd S\n6 2 12\ndirect\n0.250000 0.949978 0.205242 Yb\n0.750000 0.050022 0.794758 Yb\n0.250000 0.656402 0.938127 Yb\n0.750000 0.343598 0.061873 Yb\n0.250000 0.429562 0.686596 Yb\n0.750000 0.570438 0.313404 Yb\n0.250000 0.821020 0.538186 Nd\n0.750000 0.178980 0.461814 Nd\n0.250000 0.924011 0.965238 S\n0.750000 0.075989 0.034762 S\n0.250000 0.711029 0.343427 S\n0.750000 0.288971 0.656573 S\n0.250000 0.419067 0.913719 S\n0.750000 0.580933 0.086281 S\n0.250000 0.371206 0.379719 S\n0.750000 0.628794 0.620281 S\n0.250000 0.256325 0.262744 S\n0.750000 0.743675 0.737256 S\n0.250000 0.041421 0.617599 S\n0.750000 0.958579 0.382401 S\n",
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"volume": 510.40208126291583,
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{
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"structure_string": "Sn1 As3\n1.0\n-1.981422 1.981422 5.661507\n1.981422 -1.981422 5.661507\n1.981422 1.981422 -5.661507\nSn As\n1 3\ndirect\n0.000000 0.000000 0.000000 Sn\n0.750000 0.250000 0.500000 As\n0.250000 0.750000 0.500000 As\n0.500000 0.500000 0.000000 As\n",
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{
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{
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{
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"structure_string": "Sr2 Fe1 As2 F1\n1.0\n3.430460 0.000000 0.000000\n0.000000 3.430460 0.000000\n0.000000 0.000000 15.593046\nSr Fe As F\n2 1 2 1\ndirect\n0.500000 0.500000 0.146252 Sr\n0.500000 0.500000 0.853748 Sr\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.658007 As\n0.500000 0.500000 0.341993 As\n0.500000 0.500000 0.000000 F\n",
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{
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{
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{
"id": "mp-29665",
"created_at": "2022-09-04T14:40:18.099392Z",
"structure_string": "Sb3 Au1\n1.0\n-2.984496 2.984496 2.984496\n2.984496 -2.984496 2.984496\n2.984496 2.984496 -2.984496\nSb Au\n3 1\ndirect\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sb",
"Au"
],
"chemical_system": "Au-Sb",
"density": 8.780169835386813,
"density_atomic": 0.03761724594084844,
"volume": 106.33420655754102,
"volume_molar": 16.00898898731068,
"formula_full": "Sb3 Au1",
"formula_reduced": "Sb3Au",
"formula_anonymous": "AB3",
"energy": -16.03362616,
"energy_per_atom": -4.00840654,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.45762616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000213,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.285000Z",
"spacegroup": 229
},
{
"id": "mp-1176543",
"created_at": "2022-09-04T14:40:18.107353Z",
"structure_string": "Li3 V3 Fe3 O12\n1.0\n5.242412 0.000000 0.000000\n-0.108014 5.943427 0.000000\n-2.596929 -1.573462 7.294982\nLi V Fe O\n3 3 3 12\ndirect\n0.003465 0.509829 0.003637 Li\n0.004238 0.346830 0.338312 Li\n0.992502 0.153607 0.662001 Li\n0.514814 0.754562 0.001422 V\n0.461356 0.075145 0.325249 V\n0.497662 0.910479 0.666682 V\n0.499869 0.253127 0.998912 Fe\n0.525585 0.582382 0.341410 Fe\n0.504363 0.415457 0.666797 Fe\n0.725668 0.543026 0.156014 O\n0.690710 0.035461 0.154474 O\n0.715592 0.343524 0.475960 O\n0.698856 0.893972 0.504310 O\n0.717162 0.216021 0.820596 O\n0.710921 0.711335 0.830723 O\n0.280554 0.295696 0.179797 O\n0.298230 0.790180 0.177373 O\n0.273537 0.125483 0.507120 O\n0.303300 0.615129 0.507949 O\n0.296558 0.958689 0.826909 O\n0.286602 0.472422 0.856920 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 3.895173553619407,
"density_atomic": 0.09239042995526388,
"volume": 227.2962687820411,
"volume_molar": 6.5181434515630725,
"formula_full": "Li3 V3 Fe3 O12",
"formula_reduced": "LiVFeO4",
"formula_anonymous": "ABCD4",
"energy": -162.26463232999998,
"energy_per_atom": -7.726887253809523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.15263233,
"band_gap": 1.6311999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 17.9998127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.424000Z",
"spacegroup": 1
}
]
}