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{
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{
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"structure_string": "Dy12 Se6 O6 F12\n1.0\n6.715521 -11.631624 0.000000\n6.715521 11.631624 0.000000\n0.000000 0.000000 3.742139\nDy Se O F\n12 6 6 12\ndirect\n0.397914 0.883496 0.750000 Dy\n0.485582 0.602086 0.750000 Dy\n0.116504 0.514418 0.750000 Dy\n0.602086 0.116504 0.250000 Dy\n0.514418 0.397914 0.250000 Dy\n0.883496 0.485582 0.250000 Dy\n0.055193 0.766159 0.750000 Dy\n0.710965 0.944807 0.750000 Dy\n0.233841 0.289035 0.750000 Dy\n0.944807 0.233841 0.250000 Dy\n0.289035 0.055193 0.250000 Dy\n0.766159 0.710965 0.250000 Dy\n0.719052 0.512649 0.750000 Se\n0.793597 0.280948 0.750000 Se\n0.487351 0.206403 0.750000 Se\n0.280948 0.487351 0.250000 Se\n0.206403 0.719052 0.250000 Se\n0.512649 0.793597 0.250000 Se\n0.985752 0.573371 0.750000 O\n0.587619 0.014248 0.750000 O\n0.426629 0.412381 0.750000 O\n0.014248 0.426629 0.250000 O\n0.412381 0.985752 0.250000 O\n0.573371 0.587619 0.250000 O\n0.894011 0.792795 0.750000 F\n0.898784 0.105989 0.750000 F\n0.207205 0.101216 0.750000 F\n0.105989 0.207205 0.250000 F\n0.101216 0.894011 0.250000 F\n0.792795 0.898784 0.250000 F\n0.247522 0.933332 0.750000 F\n0.685810 0.752478 0.750000 F\n0.066668 0.314190 0.750000 F\n0.752478 0.066668 0.250000 F\n0.314190 0.247522 0.250000 F\n0.933332 0.685810 0.250000 F\n",
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{
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"structure_string": "Mg14 V1 Cd1 O16\n1.0\n8.616108 0.000000 0.000000\n0.000000 8.616108 0.000000\n0.000000 0.000000 4.319909\nMg V Cd O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.250491 0.500000 Mg\n0.000000 0.749509 0.500000 Mg\n0.500000 0.244794 0.500000 Mg\n0.500000 0.755206 0.500000 Mg\n0.250491 0.000000 0.500000 Mg\n0.244794 0.500000 0.500000 Mg\n0.749509 0.000000 0.500000 Mg\n0.755206 0.500000 0.500000 Mg\n0.248018 0.248018 0.000000 Mg\n0.248018 0.751982 0.000000 Mg\n0.751982 0.248018 0.000000 Mg\n0.751982 0.751982 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 Cd\n0.253066 0.000000 0.000000 O\n0.235018 0.500000 0.000000 O\n0.746934 0.000000 0.000000 O\n0.764982 0.500000 0.000000 O\n0.250429 0.250429 0.500000 O\n0.250429 0.749571 0.500000 O\n0.749571 0.250429 0.500000 O\n0.749571 0.749571 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.253066 0.000000 O\n0.000000 0.746934 0.000000 O\n0.500000 0.235018 0.000000 O\n0.500000 0.764982 0.000000 O\n",
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"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.101228 0.000000 0.000000\n0.000000 6.381028 0.000000\n0.000000 0.000000 10.844510\nLi Fe Si O\n4 4 4 16\ndirect\n0.173451 0.710216 0.171410 Li\n0.326549 0.710216 0.671410 Li\n0.673451 0.210216 0.328590 Li\n0.826549 0.210216 0.828590 Li\n0.175790 0.961471 0.415374 Fe\n0.324210 0.961471 0.915374 Fe\n0.675790 0.461471 0.084626 Fe\n0.824210 0.461471 0.584626 Fe\n0.171607 0.207769 0.164881 Si\n0.328393 0.207769 0.664881 Si\n0.671607 0.707769 0.335119 Si\n0.828393 0.707769 0.835119 Si\n0.148767 0.737307 0.836146 O\n0.219647 0.179568 0.807328 O\n0.190545 0.422430 0.609105 O\n0.243657 0.995650 0.084027 O\n0.256343 0.995650 0.584027 O\n0.309455 0.422430 0.109105 O\n0.280353 0.179568 0.307328 O\n0.351233 0.737307 0.336146 O\n0.648767 0.237307 0.663854 O\n0.719647 0.679568 0.692672 O\n0.690545 0.922430 0.890895 O\n0.743657 0.495650 0.415973 O\n0.756343 0.495650 0.915973 O\n0.809455 0.922430 0.390895 O\n0.780353 0.679568 0.192672 O\n0.851233 0.237307 0.163854 O\n",
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{
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{
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"created_at": "2022-09-04T14:48:11.331096Z",
"structure_string": "Na12 Cd6 Si12 O36\n1.0\n7.556923 0.000000 0.000000\n0.000000 10.547446 0.000000\n0.000000 0.000000 10.662117\nNa Cd Si O\n12 6 12 36\ndirect\n0.233200 0.255666 0.508129 Na\n0.494946 0.000000 0.490897 Na\n0.272246 0.000000 0.726525 Na\n0.766800 0.755666 0.008129 Na\n0.282739 0.274461 0.980932 Na\n0.282739 0.725539 0.980932 Na\n0.766800 0.244334 0.008129 Na\n0.233200 0.744334 0.508129 Na\n0.717261 0.225539 0.480932 Na\n0.727754 0.500000 0.226525 Na\n0.717261 0.774461 0.480932 Na\n0.505054 0.500000 0.990897 Na\n0.982137 0.500000 0.497374 Cd\n0.734898 0.500000 0.754278 Cd\n0.749336 0.000000 0.247044 Cd\n0.250664 0.500000 0.747044 Cd\n0.017863 0.000000 0.997374 Cd\n0.265102 0.000000 0.254278 Cd\n0.031912 0.721760 0.240708 Si\n0.500838 0.500000 0.464262 Si\n0.968088 0.778240 0.740708 Si\n0.997940 0.000000 0.528221 Si\n0.968088 0.221760 0.740708 Si\n0.465952 0.721955 0.255424 Si\n0.499162 0.000000 0.964262 Si\n0.002060 0.500000 0.028221 Si\n0.534048 0.221955 0.755424 Si\n0.031912 0.278240 0.240708 Si\n0.465952 0.278045 0.255424 Si\n0.534048 0.778045 0.755424 Si\n0.019657 0.363020 0.688859 O\n0.247346 0.282353 0.260600 O\n0.980343 0.136980 0.188859 O\n0.479215 0.636834 0.803039 O\n0.808016 0.000000 0.460588 O\n0.752654 0.217647 0.760600 O\n0.322994 0.000000 0.053734 O\n0.981258 0.375152 0.123094 O\n0.677006 0.500000 0.553734 O\n0.247346 0.717647 0.260600 O\n0.460400 0.171392 0.623944 O\n0.539600 0.671392 0.123944 O\n0.528233 0.624926 0.371759 O\n0.179909 0.000000 0.447829 O\n0.460400 0.828608 0.623944 O\n0.471767 0.875074 0.871759 O\n0.191984 0.500000 0.960588 O\n0.520785 0.863166 0.303039 O\n0.057478 0.172475 0.870113 O\n0.694813 0.000000 0.028048 O\n0.019657 0.636980 0.688859 O\n0.018742 0.875152 0.623094 O\n0.980343 0.863020 0.188859 O\n0.981258 0.624848 0.123094 O\n0.539600 0.328608 0.123944 O\n0.942522 0.672475 0.370113 O\n0.752654 0.782353 0.760600 O\n0.520785 0.136834 0.303039 O\n0.479215 0.363166 0.803039 O\n0.471767 0.124926 0.871759 O\n0.018742 0.124848 0.623094 O\n0.820091 0.500000 0.947829 O\n0.528233 0.375074 0.371759 O\n0.057478 0.827525 0.870113 O\n0.305187 0.500000 0.528048 O\n0.942522 0.327525 0.370113 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Na",
"Cd",
"Si",
"O"
],
"chemical_system": "Cd-Na-O-Si",
"density": 3.6408872626575235,
"density_atomic": 0.07766193086508817,
"volume": 849.8372273881922,
"volume_molar": 7.754302130939122,
"formula_full": "Na12 Cd6 Si12 O36",
"formula_reduced": "Na2Cd(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -437.75878839,
"energy_per_atom": -6.632708915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.02678839,
"band_gap": 2.87,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.685000Z",
"spacegroup": 31
},
{
"id": "mp-542117",
"created_at": "2022-09-04T14:41:07.899127Z",
"structure_string": "Cd6 Se6 O20\n1.0\n5.452259 0.000000 0.000000\n0.000000 8.576968 0.000000\n0.000000 3.470901 10.422593\nCd Se O\n6 6 20\ndirect\n0.749149 0.991085 0.874939 Cd\n0.249149 0.008915 0.125061 Cd\n0.739270 0.975510 0.383826 Cd\n0.239270 0.024490 0.616174 Cd\n0.264558 0.367018 0.796143 Cd\n0.764558 0.632982 0.203857 Cd\n0.775690 0.251641 0.044555 Se\n0.275690 0.748359 0.955445 Se\n0.714190 0.264564 0.574603 Se\n0.214190 0.735436 0.425397 Se\n0.753089 0.650391 0.716539 Se\n0.253089 0.349609 0.283461 Se\n0.871265 0.093944 0.178165 O\n0.371265 0.906056 0.821835 O\n0.605140 0.114002 0.512999 O\n0.105140 0.885998 0.487001 O\n0.926580 0.152113 0.689303 O\n0.426580 0.847887 0.310697 O\n0.546219 0.154745 0.981187 O\n0.046219 0.845255 0.018813 O\n0.015414 0.222415 0.949162 O\n0.515414 0.777585 0.050838 O\n0.461938 0.249744 0.673191 O\n0.961938 0.750256 0.326809 O\n0.956749 0.526124 0.676639 O\n0.456749 0.473876 0.323361 O\n0.560852 0.533840 0.831629 O\n0.060852 0.466160 0.168371 O\n0.588760 0.749353 0.587663 O\n0.088760 0.250647 0.412337 O\n0.903036 0.777225 0.779211 O\n0.403036 0.222775 0.220789 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cd",
"Se",
"O"
],
"chemical_system": "Cd-O-Se",
"density": 5.002100482143416,
"density_atomic": 0.06565441432279817,
"volume": 487.4005857803861,
"volume_molar": 9.17248416898731,
"formula_full": "Cd6 Se6 O20",
"formula_reduced": "Cd3Se3O10",
"formula_anonymous": "A3B3C10",
"energy": -169.65247870000002,
"energy_per_atom": -5.3016399593750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.9124787,
"band_gap": 2.87,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004736,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.544000Z",
"spacegroup": 4
}
]
}