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{
"id": "mp-606121",
"created_at": "2022-09-04T14:39:38.179357Z",
"structure_string": "Ce4 Bi10 Rh6\n1.0\n2.332441 -13.692382 0.000000\n2.332441 13.692382 0.000000\n0.000000 0.000000 7.577222\nCe Bi Rh\n4 10 6\ndirect\n0.474424 0.525576 0.240338 Ce\n0.170800 0.829200 0.273922 Ce\n0.829200 0.170800 0.773922 Ce\n0.525576 0.474424 0.740338 Ce\n0.404243 0.595757 0.615479 Bi\n0.289147 0.710853 0.490141 Bi\n0.710853 0.289147 0.990141 Bi\n0.121124 0.878876 0.748081 Bi\n0.295419 0.704581 0.061750 Bi\n0.953215 0.046785 0.908192 Bi\n0.704581 0.295419 0.561750 Bi\n0.878876 0.121124 0.248081 Bi\n0.046785 0.953215 0.408192 Bi\n0.595757 0.404243 0.115479 Bi\n0.776053 0.223947 0.279843 Rh\n0.603402 0.396598 0.492116 Rh\n0.049587 0.950413 0.025327 Rh\n0.223947 0.776053 0.779843 Rh\n0.950413 0.049587 0.525327 Rh\n0.396598 0.603402 0.992116 Rh\n",
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{
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"structure_string": "Al4 Ga2 N6\n1.0\n1.577382 5.783143 0.000000\n-1.577382 5.783143 0.000000\n0.000000 1.911866 7.222200\nAl Ga N\n4 2 6\ndirect\n0.056189 0.056189 0.389080 Al\n0.111122 0.111122 0.776834 Al\n0.777511 0.777511 0.444756 Al\n0.445489 0.445489 0.112664 Al\n0.722310 0.722310 0.057920 Ga\n0.390370 0.390370 0.721742 Ga\n0.852293 0.852293 0.185126 N\n0.518718 0.518718 0.852724 N\n0.182136 0.182136 0.515322 N\n0.235195 0.235195 0.901408 N\n0.905310 0.905310 0.563996 N\n0.567993 0.567993 0.243229 N\n",
"nsites": 12,
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"elements": [
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"Ga",
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],
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"density": 4.176547961642124,
"density_atomic": 0.09107117241948609,
"volume": 131.7650764912346,
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"formula_full": "Al4 Ga2 N6",
"formula_reduced": "Al2GaN3",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:34:25.184000Z",
"spacegroup": 8
},
{
"id": "mp-1391800",
"created_at": "2022-09-04T14:39:41.402445Z",
"structure_string": "Mg1 Mn1 F6\n1.0\n4.684569 -2.610240 0.000000\n4.684569 2.610240 0.000000\n3.230144 0.000000 4.280737\nMg Mn F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.675121 0.848004 0.237120 F\n0.848004 0.237120 0.675121 F\n0.762880 0.324879 0.151996 F\n0.151996 0.762880 0.324879 F\n0.324879 0.151996 0.762880 F\n0.237120 0.675121 0.848004 F\n",
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"density": 3.065016482557112,
"density_atomic": 0.07641724283099693,
"volume": 104.6884145989494,
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"formula_full": "Mg1 Mn1 F6",
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"updated_at": "2021-11-28T01:34:25.184000Z",
"spacegroup": 148
},
{
"id": "mp-768556",
"created_at": "2022-09-04T14:39:23.359262Z",
"structure_string": "Na6 B2 Sb2 P2 O14\n1.0\n6.951170 0.000000 0.000000\n0.000000 5.471954 0.000000\n0.000000 0.477577 9.306282\nNa B Sb P O\n6 2 2 2 14\ndirect\n0.250000 0.759512 0.929763 Na\n0.007952 0.249307 0.751824 Na\n0.492048 0.249307 0.751824 Na\n0.507952 0.750693 0.248176 Na\n0.992048 0.750693 0.248176 Na\n0.750000 0.240488 0.070237 Na\n0.750000 0.735950 0.933742 B\n0.250000 0.264050 0.066258 B\n0.750000 0.777972 0.654588 Sb\n0.250000 0.222028 0.345412 Sb\n0.250000 0.719297 0.599964 P\n0.750000 0.280703 0.400036 P\n0.250000 0.269911 0.923314 O\n0.750000 0.959557 0.845746 O\n0.750000 0.529115 0.848297 O\n0.073710 0.822680 0.683592 O\n0.426290 0.822680 0.683592 O\n0.250000 0.439390 0.609589 O\n0.750000 0.187821 0.562490 O\n0.250000 0.812179 0.437510 O\n0.750000 0.560610 0.390411 O\n0.573710 0.177320 0.316408 O\n0.926290 0.177320 0.316408 O\n0.250000 0.470885 0.151703 O\n0.250000 0.040443 0.154254 O\n0.750000 0.730089 0.076686 O\n",
"nsites": 26,
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"elements": [
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"density": 3.2322445025747744,
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"volume": 353.9782323044522,
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"formula_full": "Na6 B2 Sb2 P2 O14",
"formula_reduced": "Na3BSbPO7",
"formula_anonymous": "ABCD3E7",
"energy": -172.28514728,
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"updated_at": "2021-11-28T01:34:25.183000Z",
"spacegroup": 11
},
{
"id": "mp-1215004",
"created_at": "2022-09-04T14:39:47.832547Z",
"structure_string": "Ag2 Bi4 W2 O16\n1.0\n-0.051486 0.000000 -8.287532\n-3.669263 -5.774913 3.492648\n-3.669263 5.774913 3.492648\nAg Bi W O\n2 4 2 16\ndirect\n0.601201 0.722149 0.722149 Ag\n0.398799 0.277851 0.277851 Ag\n0.990849 0.253793 0.253793 Bi\n0.009151 0.746207 0.746207 Bi\n0.500000 0.829688 0.170312 Bi\n0.500000 0.170312 0.829688 Bi\n0.000000 0.753771 0.246229 W\n0.000000 0.246229 0.753771 W\n0.849516 0.438389 0.163894 O\n0.150484 0.561611 0.836106 O\n0.150484 0.836106 0.561611 O\n0.849516 0.163894 0.438389 O\n0.744362 0.723313 0.199066 O\n0.255638 0.276687 0.800934 O\n0.255638 0.800934 0.276687 O\n0.744362 0.199066 0.723313 O\n0.863969 0.686561 0.930259 O\n0.136031 0.313439 0.069741 O\n0.136031 0.069741 0.313439 O\n0.863969 0.930259 0.686561 O\n0.652846 0.991390 0.991390 O\n0.347154 0.008610 0.008610 O\n0.730842 0.471490 0.471490 O\n0.269158 0.528510 0.528510 O\n",
"nsites": 24,
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"elements": [
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"W",
"O"
],
"chemical_system": "Ag-Bi-O-W",
"density": 7.874245257448344,
"density_atomic": 0.06793148853992373,
"volume": 353.2971309158795,
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"formula_full": "Ag2 Bi4 W2 O16",
"formula_reduced": "AgBi2WO8",
"formula_anonymous": "ABC2D8",
"energy": -159.83959518,
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"updated_at": "2021-11-28T01:34:25.183000Z",
"spacegroup": 12
},
{
"id": "mp-558725",
"created_at": "2022-09-04T14:39:27.247283Z",
"structure_string": "Ba10 Ru4 Br4 O18\n1.0\n2.968308 -5.141260 0.000000\n2.968308 5.141260 0.000000\n0.000000 0.000000 25.928248\nBa Ru Br O\n10 4 4 18\ndirect\n0.333333 0.666667 0.913706 Ba\n0.666667 0.333333 0.413706 Ba\n0.666667 0.333333 0.086294 Ba\n0.333333 0.666667 0.173507 Ba\n0.666667 0.333333 0.673507 Ba\n0.333333 0.666667 0.326493 Ba\n0.666667 0.333333 0.826493 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.586294 Ba\n0.333333 0.666667 0.750000 Ba\n0.000000 0.000000 0.805119 Ru\n0.000000 0.000000 0.305119 Ru\n0.000000 0.000000 0.694881 Ru\n0.000000 0.000000 0.194881 Ru\n0.333333 0.666667 0.454019 Br\n0.333333 0.666667 0.045981 Br\n0.666667 0.333333 0.545981 Br\n0.666667 0.333333 0.954019 Br\n0.159846 0.840154 0.657946 O\n0.680309 0.840154 0.842054 O\n0.159846 0.319691 0.657946 O\n0.849059 0.150941 0.750000 O\n0.301882 0.150941 0.750000 O\n0.150941 0.301882 0.250000 O\n0.150941 0.849059 0.250000 O\n0.698118 0.849059 0.250000 O\n0.840154 0.159846 0.342054 O\n0.319691 0.159846 0.157946 O\n0.849059 0.698118 0.750000 O\n0.840154 0.680309 0.157946 O\n0.319691 0.159846 0.342054 O\n0.840154 0.159846 0.157946 O\n0.159846 0.319691 0.842054 O\n0.840154 0.680309 0.342054 O\n0.680309 0.840154 0.657946 O\n0.159846 0.840154 0.842054 O\n",
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"elements": [
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"Br",
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],
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"density": 5.004769074426473,
"density_atomic": 0.04549050973809337,
"volume": 791.3738537392977,
"volume_molar": 13.238235391671395,
"formula_full": "Ba10 Ru4 Br4 O18",
"formula_reduced": "Ba5Ru2Br2O9",
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"spacegroup": 194
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{
"id": "mp-1274324",
"created_at": "2022-09-04T14:39:41.753110Z",
"structure_string": "Li2 Mn6 O8\n1.0\n1.860663 2.560176 0.084702\n0.007092 0.009757 -6.285786\n-6.998642 5.086418 -0.000002\nLi Mn O\n2 6 8\ndirect\n0.499999 0.749998 0.746611 Li\n0.500000 0.249999 0.246684 Li\n0.499963 0.249983 0.752477 Mn\n0.001836 0.499493 0.498361 Mn\n0.998163 0.000540 0.498359 Mn\n0.500015 0.750015 0.252511 Mn\n0.001851 0.999102 0.998348 Mn\n0.998175 0.500872 0.998328 Mn\n0.075423 0.512726 0.249711 O\n0.075138 0.012612 0.749709 O\n0.924860 0.487389 0.749709 O\n0.924579 0.987275 0.249710 O\n0.500001 0.749999 0.020869 O\n0.500000 0.249999 0.520847 O\n0.499998 0.249999 0.983846 O\n0.500000 0.749997 0.483921 O\n",
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"volume": 172.1253834080681,
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"formula_full": "Li2 Mn6 O8",
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{
"id": "mp-1517917",
"created_at": "2022-09-04T14:39:38.272126Z",
"structure_string": "Sm1 Eu2 Sb1 O6\n1.0\n-0.000000 -4.249338 -4.249338\n4.249338 -0.000000 -4.249338\n4.249338 -4.249338 -0.000000\nSm Eu Sb O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 0.000000 Sb\n0.765651 0.234349 0.234349 O\n0.234349 0.765651 0.765651 O\n0.765651 0.234349 0.765651 O\n0.234349 0.765651 0.234349 O\n0.765651 0.765651 0.234349 O\n0.234349 0.234349 0.765651 O\n",
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"formula_full": "Sm1 Eu2 Sb1 O6",
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"energy": -88.31098211,
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"spacegroup": 225
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{
"id": "mp-1097369",
"created_at": "2022-09-04T14:39:25.000865Z",
"structure_string": "Ta2 Zn1 Re1\n1.0\n-5.073328 5.354505 7.565326\n5.073328 -5.354505 7.565326\n5.073328 5.354505 -7.565326\nTa Zn Re\n2 1 1\ndirect\n0.000000 0.275317 0.275317 Ta\n0.000000 0.724683 0.724683 Ta\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Re\n",
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"updated_at": "2021-11-28T01:34:25.176000Z",
"spacegroup": 71
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{
"id": "mp-685980",
"created_at": "2022-09-04T14:39:28.934241Z",
"structure_string": "Ni2 Mo6 S8\n1.0\n6.416731 0.000000 0.000000\n-0.160273 6.567146 0.000000\n-0.804887 -0.960969 6.469486\nNi Mo S\n2 6 8\ndirect\n0.165246 0.908474 0.943213 Ni\n0.834754 0.091526 0.056787 Ni\n0.458022 0.603287 0.793177 Mo\n0.780553 0.456266 0.590267 Mo\n0.407811 0.212825 0.535454 Mo\n0.592189 0.787175 0.464546 Mo\n0.219447 0.543734 0.409733 Mo\n0.541978 0.396713 0.206823 Mo\n0.641849 0.280877 0.855632 S\n0.142940 0.386191 0.718386 S\n0.802837 0.811554 0.806846 S\n0.269577 0.877091 0.630200 S\n0.730423 0.122909 0.369800 S\n0.197163 0.188446 0.193154 S\n0.857060 0.613809 0.281614 S\n0.358151 0.719123 0.144368 S\n",
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{
"id": "mp-1020715",
"created_at": "2022-09-04T14:39:07.113566Z",
"structure_string": "Sr6 Y2 Al4 O15\n1.0\n2.899476 8.885623 0.000000\n-2.899476 8.885623 0.000000\n0.000000 0.087494 7.773034\nSr Y Al O\n6 2 4 15\ndirect\n0.687351 0.657223 0.495654 Sr\n0.342777 0.312649 0.504346 Sr\n0.691092 0.627118 0.034492 Sr\n0.372882 0.308908 0.965508 Sr\n0.973935 0.026065 0.000000 Sr\n0.904811 0.095189 0.500000 Sr\n0.849889 0.835378 0.246784 Y\n0.164622 0.150111 0.753216 Y\n0.827784 0.791011 0.755381 Al\n0.208989 0.172216 0.244619 Al\n0.481829 0.545175 0.773608 Al\n0.454825 0.518171 0.226392 Al\n0.862315 0.863057 0.948319 O\n0.136943 0.137685 0.051681 O\n0.046584 0.474161 0.764345 O\n0.525839 0.953416 0.235656 O\n0.534246 0.945745 0.772221 O\n0.054255 0.465754 0.227779 O\n0.759417 0.418708 0.743203 O\n0.581292 0.240583 0.256797 O\n0.227093 0.859902 0.727215 O\n0.140098 0.772907 0.272785 O\n0.512269 0.348148 0.691296 O\n0.651852 0.487731 0.308704 O\n0.846918 0.836820 0.537408 O\n0.163180 0.153082 0.462592 O\n0.467711 0.532289 0.000000 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Al",
"O"
],
"chemical_system": "Al-O-Sr-Y",
"density": 4.359224997390321,
"density_atomic": 0.06741178078479963,
"volume": 400.5234646773803,
"volume_molar": 8.933365488778044,
"formula_full": "Sr6 Y2 Al4 O15",
"formula_reduced": "Sr6Y2Al4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -205.46416048,
"energy_per_atom": -7.609783721481482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.15916048,
"band_gap": 3.9869,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.174000Z",
"spacegroup": 5
},
{
"id": "mp-760327",
"created_at": "2022-09-04T14:39:11.711572Z",
"structure_string": "Na24 Ni4 O16\n1.0\n0.000349 -0.001417 5.462433\n7.484940 7.494054 -0.002844\n-7.493755 7.503590 -0.000756\nNa Ni O\n24 4 16\ndirect\n0.655731 0.248423 0.000055 Na\n0.656571 0.752025 0.500273 Na\n0.844682 0.748131 0.000162 Na\n0.843483 0.251581 0.499415 Na\n0.155757 0.248650 0.001571 Na\n0.156487 0.751811 0.498762 Na\n0.344512 0.748496 0.998619 Na\n0.343607 0.251493 0.501172 Na\n0.750034 0.287011 0.249602 Na\n0.749201 0.787194 0.750538 Na\n0.749391 0.501363 0.462653 Na\n0.750465 0.998668 0.962965 Na\n0.749460 0.498764 0.037313 Na\n0.750486 0.001599 0.537177 Na\n0.751163 0.712852 0.250142 Na\n0.749139 0.212861 0.749778 Na\n0.251074 0.287206 0.751404 Na\n0.249050 0.786921 0.248466 Na\n0.250254 0.498565 0.963216 Na\n0.250165 0.001488 0.462670 Na\n0.249800 0.501339 0.537199 Na\n0.249966 0.998500 0.037320 Na\n0.251226 0.713002 0.748843 Na\n0.248844 0.212534 0.251028 Na\n0.247597 0.000278 0.750119 Ni\n0.251584 0.499709 0.250539 Ni\n0.754073 0.499927 0.749761 Ni\n0.745907 0.999905 0.249687 Ni\n0.926880 0.624549 0.625581 O\n0.928477 0.120245 0.128992 O\n0.926083 0.375218 0.874177 O\n0.929049 0.879620 0.370802 O\n0.570893 0.379594 0.628894 O\n0.573791 0.875182 0.125678 O\n0.571674 0.620419 0.870736 O\n0.573363 0.124495 0.374244 O\n0.425408 0.625245 0.374167 O\n0.429599 0.120300 0.871730 O\n0.425557 0.375239 0.126659 O\n0.430080 0.880015 0.629071 O\n0.070917 0.620145 0.128276 O\n0.075058 0.125290 0.626164 O\n0.068850 0.379190 0.370550 O\n0.074614 0.875311 0.873827 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 2.8214989466880764,
"density_atomic": 0.07171330146022009,
"volume": 613.5542375553179,
"volume_molar": 8.397522687392279,
"formula_full": "Na24 Ni4 O16",
"formula_reduced": "Na6NiO4",
"formula_anonymous": "AB4C6",
"energy": -194.27372659,
"energy_per_atom": -4.415311967954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.11772659,
"band_gap": 1.1771,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.174000Z",
"spacegroup": 137
}
]
}