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{
"id": "mp-540937",
"created_at": "2022-09-04T14:48:15.645559Z",
"structure_string": "Na10 La2 W8 O32\n1.0\n-5.928722 5.928722 5.814498\n5.928722 -5.928722 5.814498\n5.928722 5.928722 -5.814498\nNa La W O\n10 2 8 32\ndirect\n0.500000 0.500000 0.000000 Na\n0.750000 0.250000 0.500000 Na\n0.588400 0.763536 0.417254 Na\n0.013536 0.096282 0.675135 Na\n0.421146 0.338400 0.324864 Na\n0.346282 0.171146 0.582746 Na\n0.661600 0.986464 0.082746 Na\n0.236464 0.653718 0.824865 Na\n0.828854 0.411600 0.175135 Na\n0.903718 0.578854 0.917254 Na\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 La\n0.884250 0.664540 0.584204 W\n0.914540 0.830336 0.280290 W\n0.550046 0.634250 0.719710 W\n0.080336 0.300046 0.415796 W\n0.365750 0.085460 0.915796 W\n0.335460 0.919664 0.219710 W\n0.699954 0.115750 0.780290 W\n0.169664 0.449954 0.084204 W\n0.963865 0.640862 0.446332 O\n0.890862 0.944530 0.176997 O\n0.767533 0.713865 0.823003 O\n0.194530 0.517533 0.553668 O\n0.286135 0.109138 0.053668 O\n0.359138 0.805470 0.323003 O\n0.482467 0.036135 0.676997 O\n0.055470 0.232467 0.946332 O\n0.670181 0.572866 0.462671 O\n0.822866 0.860195 0.402685 O\n0.457510 0.420181 0.597315 O\n0.110195 0.207510 0.537329 O\n0.579819 0.177134 0.037329 O\n0.427134 0.889805 0.097315 O\n0.792490 0.329819 0.902685 O\n0.139805 0.542490 0.962671 O\n0.976696 0.878418 0.731338 O\n0.128418 0.897079 0.401721 O\n0.495358 0.726696 0.598279 O\n0.147079 0.245358 0.268662 O\n0.273304 0.871582 0.768662 O\n0.121582 0.852921 0.098279 O\n0.754642 0.023304 0.901721 O\n0.102921 0.504642 0.231338 O\n0.917723 0.543658 0.673729 O\n0.793658 0.619930 0.125935 O\n0.493995 0.667723 0.874065 O\n0.869930 0.243995 0.326271 O\n0.332277 0.206342 0.826271 O\n0.456342 0.130070 0.374065 O\n0.756005 0.082277 0.625935 O\n0.380070 0.506005 0.173729 O\n",
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"updated_at": "2021-11-28T01:40:07.358000Z",
"spacegroup": 88
},
{
"id": "mp-1220709",
"created_at": "2022-09-04T14:48:15.616172Z",
"structure_string": "Nb3 Sb3 O13\n1.0\n3.751791 6.568730 0.000000\n-3.751791 6.568730 0.000000\n0.000000 4.323294 6.222855\nNb Sb O\n3 3 13\ndirect\n0.496580 0.995026 0.986326 Nb\n0.995026 0.496580 0.986326 Nb\n0.498010 0.498010 0.514713 Nb\n0.496520 0.496520 0.013386 Sb\n0.011598 0.482028 0.431171 Sb\n0.482028 0.011598 0.431171 Sb\n0.425601 0.807558 0.954058 O\n0.824923 0.446157 0.334956 O\n0.807558 0.425601 0.954058 O\n0.446157 0.824923 0.334956 O\n0.797998 0.797998 0.963754 O\n0.439295 0.439295 0.324249 O\n0.551928 0.177460 0.103990 O\n0.191209 0.560918 0.697187 O\n0.177460 0.551928 0.103990 O\n0.560918 0.191209 0.697187 O\n0.196806 0.196806 0.060346 O\n0.556379 0.556379 0.708452 O\n0.169004 0.169004 0.524722 O\n",
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"elements": [
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],
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"density": 4.612586806018779,
"density_atomic": 0.06194608661633838,
"volume": 306.7183261741141,
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"formula_full": "Nb3 Sb3 O13",
"formula_reduced": "Nb3Sb3O13",
"formula_anonymous": "A3B3C13",
"energy": -154.03735332000002,
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"spacegroup": 8
},
{
"id": "mp-768483",
"created_at": "2022-09-04T14:48:16.452533Z",
"structure_string": "Lu6 Sb10 O24\n1.0\n-5.384393 5.384393 5.384393\n5.384393 -5.384393 5.384393\n5.384393 5.384393 -5.384393\nLu Sb O\n6 10 24\ndirect\n0.750000 0.250000 0.500000 Lu\n0.750000 0.500000 0.250000 Lu\n0.500000 0.250000 0.750000 Lu\n0.500000 0.750000 0.250000 Lu\n0.250000 0.750000 0.500000 Lu\n0.250000 0.500000 0.750000 Lu\n0.519766 0.000000 0.000000 Sb\n0.285118 0.000000 0.285118 Sb\n0.285118 0.285118 0.000000 Sb\n0.714882 0.000000 0.714882 Sb\n0.714882 0.714882 0.000000 Sb\n0.000000 0.519766 0.000000 Sb\n0.000000 0.000000 0.519766 Sb\n0.480234 0.480234 0.480234 Sb\n0.000000 0.285118 0.285118 Sb\n0.000000 0.714882 0.714882 Sb\n0.483933 0.000000 0.204221 O\n0.483933 0.204221 0.000000 O\n0.701462 0.497359 0.000000 O\n0.701462 0.000000 0.497359 O\n0.795897 0.298538 0.298538 O\n0.502641 0.502641 0.204103 O\n0.502641 0.204103 0.502641 O\n0.497359 0.701462 0.000000 O\n0.497359 0.000000 0.701462 O\n0.720288 0.516067 0.516067 O\n0.795779 0.279712 0.795779 O\n0.795779 0.795779 0.279712 O\n0.204221 0.483933 0.000000 O\n0.204221 0.000000 0.483933 O\n0.516067 0.720288 0.516067 O\n0.516067 0.516067 0.720288 O\n0.000000 0.483933 0.204221 O\n0.000000 0.204221 0.483933 O\n0.298538 0.795897 0.298538 O\n0.298538 0.298538 0.795897 O\n0.204103 0.502641 0.502641 O\n0.000000 0.701462 0.497359 O\n0.000000 0.497359 0.701462 O\n0.279712 0.795779 0.795779 O\n",
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"nelements": 3,
"elements": [
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"O"
],
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"density": 7.051022070267178,
"density_atomic": 0.06406041489171875,
"volume": 624.4105672373798,
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"formula_full": "Lu6 Sb10 O24",
"formula_reduced": "Lu3Sb5O12",
"formula_anonymous": "A3B5C12",
"energy": -294.51484463,
"energy_per_atom": -7.362871115750001,
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"band_gap": 3.1058000000000003,
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"updated_at": "2021-11-28T01:40:07.448000Z",
"spacegroup": 217
},
{
"id": "mp-1222070",
"created_at": "2022-09-04T14:48:14.314509Z",
"structure_string": "Mg1 Ti4 P6 O24\n1.0\n7.409308 -4.327620 0.000000\n7.409308 4.327620 0.000000\n4.881636 0.000000 7.056611\nMg Ti P O\n1 4 6 24\ndirect\n0.500000 0.500000 0.500000 Mg\n0.646810 0.646810 0.646810 Ti\n0.133331 0.133331 0.133331 Ti\n0.353190 0.353190 0.353190 Ti\n0.866669 0.866669 0.866669 Ti\n0.469467 0.047030 0.744777 P\n0.047030 0.744777 0.469467 P\n0.744777 0.469467 0.047030 P\n0.952970 0.255223 0.530533 P\n0.255223 0.530533 0.952970 P\n0.530533 0.952970 0.255223 P\n0.509214 0.884621 0.681884 O\n0.884621 0.681884 0.509214 O\n0.681884 0.509214 0.884621 O\n0.996480 0.202128 0.364999 O\n0.202128 0.364999 0.996480 O\n0.364999 0.996480 0.202128 O\n0.490786 0.115379 0.318116 O\n0.115379 0.318116 0.490786 O\n0.318116 0.490786 0.115379 O\n0.003520 0.797872 0.635001 O\n0.797872 0.635001 0.003520 O\n0.635001 0.003520 0.797872 O\n0.549339 0.759986 0.420415 O\n0.759986 0.420415 0.549339 O\n0.420415 0.549339 0.759986 O\n0.062032 0.908314 0.280869 O\n0.908314 0.280869 0.062032 O\n0.280869 0.062032 0.908314 O\n0.450661 0.240014 0.579585 O\n0.240014 0.579585 0.450661 O\n0.579585 0.450661 0.240014 O\n0.937968 0.091686 0.719131 O\n0.091686 0.719131 0.937968 O\n0.719131 0.937968 0.091686 O\n",
"nsites": 35,
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"elements": [
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"P",
"O"
],
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"density": 2.8826922428165016,
"density_atomic": 0.07734194751175992,
"volume": 452.5357988260926,
"volume_molar": 7.786383655627922,
"formula_full": "Mg1 Ti4 P6 O24",
"formula_reduced": "MgTi4(PO4)6",
"formula_anonymous": "AB4C6D24",
"energy": -291.11899207,
"energy_per_atom": -8.317685487714286,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:40:07.450000Z",
"spacegroup": 148
},
{
"id": "mp-1188488",
"created_at": "2022-09-04T14:48:14.399495Z",
"structure_string": "Cu11 Pd1 N4\n1.0\n7.468598 0.000000 0.000000\n0.000000 7.468598 0.000000\n0.000000 0.000000 3.806602\nCu Pd N\n11 1 4\ndirect\n0.000000 0.000000 0.500000 Cu\n0.242227 0.500000 0.000000 Cu\n0.757773 0.500000 0.000000 Cu\n0.500000 0.757773 0.000000 Cu\n0.500000 0.242227 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.240800 0.240800 0.500000 Cu\n0.759200 0.759200 0.500000 Cu\n0.240800 0.759200 0.500000 Cu\n0.759200 0.240800 0.500000 Cu\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n",
"nsites": 16,
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"elements": [
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"Pd",
"N"
],
"chemical_system": "Cu-N-Pd",
"density": 6.7369751425438915,
"density_atomic": 0.07535365859913087,
"volume": 212.33209239537234,
"volume_molar": 7.991835926689112,
"formula_full": "Cu11 Pd1 N4",
"formula_reduced": "Cu11PdN4",
"formula_anonymous": "AB4C11",
"energy": -75.04536634,
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"spacegroup": 123
},
{
"id": "mp-753317",
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"structure_string": "Li1 Ni3 O1 F5\n1.0\n5.133384 -0.021476 0.027440\n-2.548641 1.562262 4.678393\n2.585294 -4.490211 -0.042838\nLi Ni O F\n1 3 1 5\ndirect\n0.156835 0.439526 0.163774 Li\n0.364307 0.027568 0.330902 Ni\n0.655009 0.951050 0.627769 Ni\n0.835098 0.564375 0.873623 Ni\n0.546634 0.750621 0.256017 O\n0.060839 0.248056 0.451823 F\n0.251829 0.761302 0.933300 F\n0.752362 0.251800 0.053132 F\n0.442086 0.257027 0.748084 F\n0.935001 0.748677 0.561578 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"formula_full": "Li1 Ni3 O1 F5",
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},
{
"id": "mp-1227511",
"created_at": "2022-09-04T14:48:15.637827Z",
"structure_string": "Ca4 Ce4 Mn4 O16\n1.0\n-2.715678 2.715678 12.618295\n2.715678 -2.715678 12.618295\n2.715678 2.715678 -12.618295\nCa Ce Mn O\n4 4 4 16\ndirect\n0.323938 0.323938 0.000000 Ca\n0.073938 0.573938 0.500000 Ca\n0.426062 0.926062 0.500000 Ca\n0.676062 0.676062 0.000000 Ca\n0.821303 0.821303 0.000000 Ce\n0.571303 0.071303 0.500000 Ce\n0.928697 0.428697 0.500000 Ce\n0.178697 0.178697 0.000000 Ce\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.414032 0.414032 0.000000 O\n0.908684 0.908684 0.000000 O\n0.164032 0.664032 0.500000 O\n0.658684 0.158684 0.500000 O\n0.841316 0.341316 0.500000 O\n0.335968 0.835968 0.500000 O\n0.091316 0.091316 0.000000 O\n0.585968 0.585968 0.000000 O\n0.935659 0.557188 0.989841 O\n0.054182 0.064341 0.621530 O\n0.695818 0.817348 0.510159 O\n0.814341 0.304182 0.121530 O\n0.307188 0.185659 0.489841 O\n0.182652 0.692812 0.878470 O\n0.567348 0.945818 0.010159 O\n0.442812 0.432652 0.378470 O\n",
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],
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"density": 5.337665186638479,
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"volume": 372.2350084783105,
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"formula_full": "Ca4 Ce4 Mn4 O16",
"formula_reduced": "CaCeMnO4",
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},
{
"id": "mp-1245433",
"created_at": "2022-09-04T14:48:16.259551Z",
"structure_string": "Ga16 Fe16 N32\n1.0\n5.236909 0.000000 0.000000\n0.000000 10.804073 0.000000\n0.000000 0.000000 12.998960\nGa Fe N\n16 16 32\ndirect\n0.613074 0.047523 0.185207 Ga\n0.113074 0.452477 0.814793 Ga\n0.386926 0.547523 0.314793 Ga\n0.886926 0.952477 0.685207 Ga\n0.386926 0.952477 0.814793 Ga\n0.886926 0.547523 0.185207 Ga\n0.613074 0.452477 0.685207 Ga\n0.113074 0.047523 0.314793 Ga\n0.800544 0.295656 0.063835 Ga\n0.300544 0.204344 0.936165 Ga\n0.199456 0.795656 0.436165 Ga\n0.699456 0.704344 0.563835 Ga\n0.199456 0.704344 0.936165 Ga\n0.699456 0.795656 0.063835 Ga\n0.800544 0.204344 0.563835 Ga\n0.300544 0.295656 0.436165 Ga\n0.648997 0.954127 0.441301 Fe\n0.148997 0.545873 0.558699 Fe\n0.351003 0.454127 0.058699 Fe\n0.851003 0.045873 0.941301 Fe\n0.351003 0.045873 0.558699 Fe\n0.851003 0.454127 0.441301 Fe\n0.648997 0.545873 0.941301 Fe\n0.148997 0.954127 0.058699 Fe\n0.783570 0.300088 0.307418 Fe\n0.283570 0.199912 0.692582 Fe\n0.216430 0.800088 0.192582 Fe\n0.716430 0.699912 0.807418 Fe\n0.216430 0.699912 0.692582 Fe\n0.716430 0.800088 0.307418 Fe\n0.783570 0.199912 0.807418 Fe\n0.283570 0.300088 0.192582 Fe\n0.728180 0.476398 0.308084 N\n0.228180 0.023602 0.691916 N\n0.271820 0.976398 0.191916 N\n0.771820 0.523602 0.808084 N\n0.271820 0.523602 0.691916 N\n0.771820 0.976398 0.308084 N\n0.728180 0.023602 0.808084 N\n0.228180 0.476398 0.191916 N\n0.675982 0.299285 0.446530 N\n0.175982 0.200715 0.553470 N\n0.324018 0.799285 0.053470 N\n0.824018 0.700715 0.946530 N\n0.324018 0.700715 0.553470 N\n0.824018 0.799285 0.446530 N\n0.675982 0.200715 0.946530 N\n0.175982 0.299285 0.053470 N\n0.704199 0.473961 0.068817 N\n0.204199 0.026039 0.931183 N\n0.295801 0.973961 0.431183 N\n0.795801 0.526039 0.568817 N\n0.295801 0.526039 0.931183 N\n0.795801 0.973961 0.068817 N\n0.704199 0.026039 0.568817 N\n0.204199 0.473961 0.431183 N\n0.628593 0.226825 0.186904 N\n0.128593 0.273175 0.813096 N\n0.371407 0.726825 0.313096 N\n0.871407 0.773175 0.686904 N\n0.371407 0.773175 0.813096 N\n0.871407 0.726825 0.186904 N\n0.628593 0.273175 0.686904 N\n0.128593 0.226825 0.313096 N\n",
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"elements": [
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],
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"volume": 735.4804695496255,
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"formula_full": "Ga16 Fe16 N32",
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