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{
"id": "mp-1205256",
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"structure_string": "Na16 Nd8 N40 O128\n1.0\n0.000000 0.000000 8.068237\n15.198640 0.067960 0.000000\n-0.180297 21.406107 0.000000\nNa Nd N O\n16 8 40 128\ndirect\n0.330080 0.658724 0.127239 Na\n0.330080 0.841276 0.872761 Na\n0.669920 0.341276 0.872761 Na\n0.669920 0.158724 0.127239 Na\n0.186556 0.539395 0.369792 Na\n0.186556 0.960605 0.630208 Na\n0.813444 0.460605 0.630208 Na\n0.813444 0.039395 0.369792 Na\n0.325630 0.881762 0.392153 Na\n0.325630 0.618238 0.607847 Na\n0.674370 0.118238 0.607847 Na\n0.674370 0.381762 0.392153 Na\n0.234093 0.966154 0.118815 Na\n0.234093 0.533846 0.881185 Na\n0.765907 0.033846 0.881185 Na\n0.765907 0.466154 0.118815 Na\n0.823173 0.750000 0.000000 Nd\n0.176827 0.250000 0.000000 Nd\n0.851074 0.750000 0.500000 Nd\n0.148926 0.250000 0.500000 Nd\n0.830009 0.754286 0.249026 Nd\n0.830009 0.745714 0.750974 Nd\n0.169991 0.245714 0.750974 Nd\n0.169991 0.254286 0.249026 Nd\n0.510045 0.814681 0.180692 N\n0.510045 0.685319 0.819308 N\n0.489955 0.185319 0.819308 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"elements": [
"Na",
"Nd",
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],
"chemical_system": "N-Na-Nd-O",
"density": 2.612509562394731,
"density_atomic": 0.07314149039298325,
"volume": 2625.049051754342,
"volume_molar": 8.233549422692278,
"formula_full": "Na16 Nd8 N40 O128",
"formula_reduced": "Na2NdN5O16",
"formula_anonymous": "AB2C5D16",
"energy": -1271.77160409,
"energy_per_atom": -6.62381043796875,
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"band_gap": 0.4775999999999999,
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"updated_at": "2021-11-28T01:37:19.643000Z",
"spacegroup": 13
},
{
"id": "mp-867999",
"created_at": "2022-09-04T14:41:34.993869Z",
"structure_string": "Rb16 Te8 S32 O60\n1.0\n21.622819 0.000000 0.000000\n0.000000 9.574016 0.000000\n0.000000 0.000000 12.675481\nRb Te S O\n16 8 32 60\ndirect\n0.261862 0.748421 0.969091 Rb\n0.238138 0.751579 0.469091 Rb\n0.761862 0.751579 0.030909 Rb\n0.738138 0.748421 0.530909 Rb\n0.738138 0.251579 0.030909 Rb\n0.761862 0.248421 0.530909 Rb\n0.238138 0.248421 0.969091 Rb\n0.261862 0.251579 0.469091 Rb\n0.393852 0.919392 0.689571 Rb\n0.106148 0.580608 0.189571 Rb\n0.893852 0.580608 0.310429 Rb\n0.606148 0.919392 0.810429 Rb\n0.606148 0.080608 0.310429 Rb\n0.893852 0.419392 0.810429 Rb\n0.106148 0.419392 0.689571 Rb\n0.393852 0.080608 0.189571 Rb\n0.071051 0.994429 0.649983 Te\n0.428949 0.505571 0.149983 Te\n0.571051 0.505571 0.350017 Te\n0.928949 0.994429 0.850017 Te\n0.928949 0.005571 0.350017 Te\n0.571051 0.494429 0.850017 Te\n0.428949 0.494429 0.649983 Te\n0.071051 0.005571 0.149983 Te\n0.085477 0.935824 0.469939 S\n0.414523 0.564176 0.969939 S\n0.585477 0.564176 0.530061 S\n0.914523 0.935824 0.030061 S\n0.914523 0.064176 0.530061 S\n0.585477 0.435824 0.030061 S\n0.414523 0.435824 0.469939 S\n0.085477 0.064176 0.969939 S\n0.156986 0.879631 0.730810 S\n0.343014 0.620369 0.230810 S\n0.656986 0.620369 0.269190 S\n0.843014 0.879631 0.769190 S\n0.843014 0.120369 0.269190 S\n0.656986 0.379631 0.769190 S\n0.343014 0.379631 0.730810 S\n0.156986 0.120369 0.230810 S\n0.052305 0.715703 0.461904 S\n0.447695 0.784297 0.961904 S\n0.552305 0.784297 0.538096 S\n0.947695 0.715703 0.038096 S\n0.947695 0.284297 0.538096 S\n0.552305 0.215703 0.038096 S\n0.447695 0.215703 0.461904 S\n0.052305 0.284297 0.961904 S\n0.230293 0.035600 0.720824 S\n0.269707 0.464400 0.220824 S\n0.730293 0.464400 0.279176 S\n0.769707 0.035600 0.779176 S\n0.769707 0.964400 0.279176 S\n0.730293 0.535600 0.779176 S\n0.269707 0.535600 0.720824 S\n0.230293 0.964400 0.220824 S\n0.005041 0.700691 0.542994 O\n0.494959 0.799309 0.042994 O\n0.505041 0.799309 0.457006 O\n0.994959 0.700691 0.957006 O\n0.994959 0.299309 0.457006 O\n0.505041 0.200691 0.957006 O\n0.494959 0.200691 0.542994 O\n0.005041 0.299309 0.042994 O\n0.108519 0.633376 0.477571 O\n0.391481 0.866624 0.977571 O\n0.608519 0.866624 0.522429 O\n0.891481 0.633376 0.022429 O\n0.891481 0.366624 0.522429 O\n0.608519 0.133376 0.022429 O\n0.391481 0.133376 0.477571 O\n0.108519 0.366624 0.977571 O\n0.028795 0.715435 0.352968 O\n0.471205 0.784565 0.852968 O\n0.528795 0.784565 0.647032 O\n0.971205 0.715435 0.147032 O\n0.971205 0.284565 0.647032 O\n0.528795 0.215435 0.147032 O\n0.471205 0.215435 0.352968 O\n0.028795 0.284565 0.852968 O\n0.201151 0.173197 0.729248 O\n0.298849 0.326803 0.229248 O\n0.701151 0.326803 0.270752 O\n0.798849 0.173197 0.770752 O\n0.798849 0.826803 0.270752 O\n0.701151 0.673197 0.770752 O\n0.298849 0.673197 0.729248 O\n0.201151 0.826803 0.229248 O\n0.260942 0.011358 0.618710 O\n0.239058 0.488642 0.118710 O\n0.760942 0.488642 0.381290 O\n0.739058 0.011358 0.881290 O\n0.739058 0.988642 0.381290 O\n0.760942 0.511358 0.881290 O\n0.239058 0.511358 0.618710 O\n0.260942 0.988642 0.118710 O\n0.268411 0.997311 0.812076 O\n0.231589 0.502689 0.312076 O\n0.768411 0.502689 0.187924 O\n0.731589 0.997311 0.687924 O\n0.731589 0.002689 0.187924 O\n0.768411 0.497311 0.687924 O\n0.231589 0.497311 0.812076 O\n0.268411 0.002689 0.312076 O\n0.130033 0.672140 0.955981 O\n0.369967 0.827860 0.455981 O\n0.630033 0.827860 0.044019 O\n0.869967 0.672140 0.544019 O\n0.869967 0.327860 0.044019 O\n0.630033 0.172140 0.544019 O\n0.369967 0.172140 0.955981 O\n0.130033 0.327860 0.455981 O\n0.000000 0.613500 0.750000 O\n0.500000 0.886500 0.250000 O\n0.000000 0.386500 0.250000 O\n0.500000 0.113500 0.750000 O\n",
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"elements": [
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],
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"density": 2.768149943339386,
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"volume": 2624.0427763066923,
"volume_molar": 13.622719792396634,
"formula_full": "Rb16 Te8 S32 O60",
"formula_reduced": "Rb4Te2S8O15",
"formula_anonymous": "A2B4C8D15",
"energy": -606.36325476,
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"energy_uncorrected": -565.14325476,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:24.977000Z",
"spacegroup": 60
},
{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -570.76338228,
"band_gap": 1.3299000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.391000Z",
"spacegroup": 1
},
{
"id": "mp-1199624",
"created_at": "2022-09-04T14:42:52.580682Z",
"structure_string": "Ba16 Na8 Nb40 O120\n1.0\n-0.000000 0.000000 -8.198163\n0.000000 -17.890523 0.000000\n-17.829529 0.000000 4.099082\nBa Na Nb O\n16 8 40 120\ndirect\n0.624651 0.076382 0.755951 Ba\n0.868699 0.923618 0.244049 Ba\n0.624651 0.423618 0.755951 Ba\n0.868699 0.576382 0.244049 Ba\n0.118934 0.081863 0.738684 Ba\n0.380250 0.918137 0.261316 Ba\n0.118934 0.418137 0.738684 Ba\n0.380250 0.581863 0.261316 Ba\n0.791416 0.250000 0.078360 Ba\n0.713056 0.750000 0.921640 Ba\n0.286122 0.250000 0.078042 Ba\n0.208079 0.750000 0.921958 Ba\n0.038893 0.750000 0.576315 Ba\n0.462579 0.250000 0.423685 Ba\n0.538602 0.750000 0.580189 Ba\n0.958413 0.250000 0.419811 Ba\n0.746987 0.000000 1.000000 Na\n0.746987 0.500000 1.000000 Na\n0.241118 0.000000 1.000000 Na\n0.241118 0.500000 1.000000 Na\n0.997261 0.499074 0.499626 Na\n0.497635 0.500926 0.500374 Na\n0.997261 0.000926 0.499626 Na\n0.497635 0.999074 0.500374 Na\n0.865333 0.250000 0.751574 Nb\n0.113759 0.750000 0.248426 Nb\n0.366429 0.250000 0.748940 Nb\n0.617489 0.750000 0.251060 Nb\n0.867491 0.750000 0.749541 Nb\n0.117950 0.250000 0.250459 Nb\n0.367870 0.750000 0.750621 Nb\n0.617248 0.250000 0.249379 Nb\n0.960103 0.141100 0.930399 Nb\n0.029704 0.858900 0.069601 Nb\n0.960103 0.358900 0.930399 Nb\n0.029704 0.641100 0.069601 Nb\n0.460765 0.141638 0.933816 Nb\n0.526950 0.858362 0.066184 Nb\n0.460765 0.358362 0.933816 Nb\n0.526950 0.641638 0.066184 Nb\n0.209994 0.641527 0.434277 Nb\n0.775717 0.358473 0.565723 Nb\n0.209994 0.858473 0.434277 Nb\n0.775717 0.141527 0.565723 Nb\n0.709899 0.641656 0.431444 Nb\n0.278456 0.358344 0.568556 Nb\n0.709899 0.858344 0.431444 Nb\n0.278456 0.141656 0.568556 Nb\n0.065155 0.065726 0.141557 Nb\n0.923598 0.934274 0.858443 Nb\n0.065155 0.434274 0.141557 Nb\n0.923598 0.565726 0.858443 Nb\n0.562899 0.068789 0.140284 Nb\n0.422615 0.931211 0.859716 Nb\n0.562899 0.431211 0.140284 Nb\n0.422615 0.568789 0.859716 Nb\n0.316362 0.567239 0.640911 Nb\n0.675451 0.432761 0.359089 Nb\n0.316362 0.932761 0.640911 Nb\n0.675451 0.067239 0.359089 Nb\n0.814303 0.567700 0.643135 Nb\n0.171168 0.432300 0.356865 Nb\n0.814303 0.932300 0.643135 Nb\n0.171168 0.067700 0.356865 Nb\n0.957864 0.168803 0.824184 O\n0.133680 0.831197 0.175816 O\n0.957864 0.331197 0.824184 O\n0.133680 0.668803 0.175816 O\n0.407257 0.167528 0.824041 O\n0.583216 0.832472 0.175959 O\n0.407257 0.332472 0.824041 O\n0.583216 0.667528 0.175959 O\n0.157028 0.668736 0.325312 O\n0.831716 0.331264 0.674688 O\n0.157028 0.831264 0.325312 O\n0.831716 0.168736 0.674688 O\n0.707918 0.669509 0.325510 O\n0.382408 0.330491 0.674490 O\n0.707918 0.830491 0.325510 O\n0.382408 0.169509 0.674490 O\n0.987429 0.250000 0.965775 O\n0.021654 0.750000 0.034225 O\n0.512981 0.250000 0.963640 O\n0.549341 0.750000 0.036360 O\n0.256097 0.750000 0.466846 O\n0.789251 0.250000 0.533154 O\n0.738820 0.750000 0.467526 O\n0.271294 0.250000 0.532474 O\n0.908554 0.966638 0.750547 O\n0.158007 0.033362 0.249453 O\n0.908554 0.533362 0.750547 O\n0.158007 0.466638 0.249453 O\n0.372486 0.965329 0.750538 O\n0.621948 0.034671 0.249462 O\n0.372486 0.534671 0.750538 O\n0.621948 0.465329 0.249462 O\n0.993684 0.035510 0.895138 O\n0.098546 0.964490 0.104862 O\n0.993684 0.464490 0.895138 O\n0.098546 0.535510 0.104862 O\n0.448418 0.035487 0.894569 O\n0.553849 0.964513 0.105431 O\n0.448418 0.464513 0.894569 O\n0.553849 0.535487 0.105431 O\n0.207390 0.536205 0.394166 O\n0.813224 0.463795 0.605834 O\n0.207390 0.963795 0.394166 O\n0.813224 0.036205 0.605834 O\n0.732980 0.536145 0.393619 O\n0.339361 0.463855 0.606381 O\n0.732980 0.963855 0.393619 O\n0.339361 0.036145 0.606381 O\n0.972744 0.895640 0.965382 O\n0.007362 0.104360 0.034618 O\n0.972744 0.604360 0.965382 O\n0.007362 0.395640 0.034618 O\n0.535345 0.893803 0.964641 O\n0.570704 0.106197 0.035359 O\n0.535345 0.606197 0.964641 O\n0.570704 0.393803 0.035359 O\n0.224651 0.395729 0.464452 O\n0.760199 0.604271 0.535548 O\n0.224651 0.104271 0.464452 O\n0.760199 0.895729 0.535548 O\n0.782338 0.394623 0.464260 O\n0.318079 0.605377 0.535740 O\n0.782338 0.105377 0.464260 O\n0.318079 0.894623 0.535740 O\n0.920682 0.825129 0.832192 O\n0.088490 0.174871 0.167808 O\n0.920682 0.674871 0.832192 O\n0.088490 0.325129 0.167808 O\n0.451595 0.825091 0.830150 O\n0.621445 0.174909 0.169850 O\n0.451595 0.674909 0.830150 O\n0.621445 0.325091 0.169850 O\n0.199836 0.325125 0.331689 O\n0.868147 0.674875 0.668311 O\n0.199836 0.174875 0.331689 O\n0.868147 0.825125 0.668311 O\n0.674830 0.324377 0.332971 O\n0.341859 0.675623 0.667029 O\n0.674830 0.175623 0.332971 O\n0.341859 0.824377 0.667029 O\n0.729595 0.134834 0.917291 O\n0.812304 0.865166 0.082709 O\n0.729595 0.365166 0.917291 O\n0.812304 0.634834 0.082709 O\n0.479042 0.637935 0.419662 O\n0.059381 0.362065 0.580338 O\n0.479042 0.862065 0.419662 O\n0.059381 0.137935 0.580338 O\n0.246444 0.144399 0.951190 O\n0.295255 0.855601 0.048810 O\n0.246444 0.355601 0.951190 O\n0.295255 0.644399 0.048810 O\n0.994030 0.641616 0.450422 O\n0.543608 0.358384 0.549578 O\n0.994030 0.858384 0.450422 O\n0.543608 0.141616 0.549578 O\n0.696470 0.948011 0.852857 O\n0.843613 0.051989 0.147143 O\n0.696470 0.551989 0.852857 O\n0.843613 0.448011 0.147143 O\n0.942012 0.432852 0.347057 O\n0.594955 0.567148 0.652943 O\n0.942012 0.067148 0.347057 O\n0.594955 0.932852 0.652943 O\n0.204806 0.920280 0.870428 O\n0.334379 0.079720 0.129573 O\n0.204806 0.579720 0.870428 O\n0.334379 0.420280 0.129573 O\n0.455836 0.437928 0.370534 O\n0.085303 0.562072 0.629466 O\n0.455836 0.062072 0.370534 O\n0.085303 0.937928 0.629466 O\n0.650175 0.250000 0.766103 O\n0.884072 0.750000 0.233897 O\n0.135622 0.250000 0.734399 O\n0.401224 0.750000 0.265601 O\n0.898040 0.250000 0.260032 O\n0.638008 0.750000 0.739968 O\n0.387435 0.250000 0.240431 O\n0.147004 0.750000 0.759569 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Nb",
"O"
],
"chemical_system": "Ba-Na-Nb-O",
"density": 5.090958805260729,
"density_atomic": 0.07036203098922109,
"volume": 2615.0467434373427,
"volume_molar": 8.558793251608307,
"formula_full": "Ba16 Na8 Nb40 O120",
"formula_reduced": "Ba2NaNb5O15",
"formula_anonymous": "AB2C5D15",
"energy": -1613.80908377,
"energy_per_atom": -8.770701542228261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1531.36908377,
"band_gap": 2.4877,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.705000Z",
"spacegroup": 40
}
]
}