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{
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{
"id": "mp-756110",
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{
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{
"id": "mp-1411449",
"created_at": "2022-09-04T14:48:11.514682Z",
"structure_string": "Li3 Ti2 Cu3 O10\n1.0\n5.132383 0.000000 0.000000\n-1.309862 5.152502 0.000000\n-1.095609 -2.793635 7.122846\nLi Ti Cu O\n3 2 3 10\ndirect\n0.207526 0.525322 0.385016 Li\n0.500000 0.000000 0.500000 Li\n0.792474 0.474678 0.614984 Li\n0.123380 0.008805 0.689631 Ti\n0.876620 0.991195 0.310369 Ti\n0.000000 0.500000 0.000000 Cu\n0.703532 0.967074 0.908436 Cu\n0.296468 0.032926 0.091564 Cu\n0.047253 0.207715 0.843703 O\n0.315237 0.783255 0.952011 O\n0.100258 0.783360 0.531801 O\n0.202073 0.266167 0.212137 O\n0.470725 0.188433 0.663861 O\n0.529275 0.811567 0.336139 O\n0.797927 0.733833 0.787863 O\n0.899742 0.216640 0.468199 O\n0.684763 0.216745 0.047989 O\n0.952747 0.792285 0.156297 O\n",
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"formula_full": "Li3 Ti2 Cu3 O10",
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{
"id": "mp-1221378",
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"structure_string": "Na8 Nb8 O28\n1.0\n0.000000 -5.032457 0.000000\n7.800528 2.516228 -3.375381\n8.130655 -2.516228 13.449987\nNa Nb O\n8 8 28\ndirect\n0.701323 0.428424 0.238794 Na\n0.010260 0.070716 0.264434 Na\n0.296023 0.570716 0.764434 Na\n0.988306 0.928424 0.738794 Na\n0.380964 0.748791 0.249488 Na\n0.618339 0.248791 0.749488 Na\n0.054050 0.999391 0.510192 Na\n0.935149 0.499391 0.010192 Na\n0.665079 0.661261 0.415688 Nb\n0.923901 0.842907 0.084099 Nb\n0.334907 0.342907 0.584099 Nb\n0.080494 0.161261 0.915688 Nb\n0.034219 0.400413 0.406186 Nb\n0.542046 0.100609 0.093917 Nb\n0.964646 0.600609 0.593917 Nb\n0.460008 0.900413 0.906186 Nb\n0.972623 0.608306 0.349582 O\n0.216638 0.894338 0.151038 O\n0.026662 0.394338 0.651038 O\n0.786101 0.108306 0.849582 O\n0.710494 0.424503 0.496050 O\n0.280756 0.077254 0.004927 O\n0.291571 0.577254 0.504927 O\n0.717959 0.924503 0.996050 O\n0.129063 0.259700 0.492337 O\n0.862878 0.242279 0.007438 O\n0.871963 0.742279 0.507438 O\n0.138299 0.759699 0.992337 O\n0.361308 0.010353 0.368637 O\n0.219457 0.489496 0.133636 O\n0.636403 0.989496 0.633636 O\n0.780409 0.510353 0.868637 O\n0.663224 0.847447 0.356219 O\n0.683165 0.651019 0.140284 O\n0.327570 0.151019 0.640284 O\n0.328004 0.347447 0.856219 O\n0.878963 0.265174 0.335605 O\n0.456721 0.239853 0.162625 O\n0.120507 0.739853 0.662625 O\n0.550606 0.765174 0.835605 O\n0.420554 0.502372 0.348455 O\n0.767740 0.998896 0.152469 O\n0.578688 0.498896 0.652469 O\n0.233363 0.002372 0.848455 O\n",
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"formula_full": "Na8 Nb8 O28",
"formula_reduced": "Na2Nb2O7",
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"energy": -334.95774539,
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"spacegroup": 9
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{
"id": "mp-1522533",
"created_at": "2022-09-04T14:48:11.874953Z",
"structure_string": "Sr2 Zr1 W1 O6\n1.0\n0.000000 -4.144107 -4.144107\n4.144107 -0.000000 -4.144107\n4.144107 -4.144107 0.000000\nSr Zr W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 W\n0.747293 0.252707 0.252707 O\n0.252707 0.747293 0.747293 O\n0.747293 0.252707 0.747293 O\n0.252707 0.747293 0.252707 O\n0.747293 0.747293 0.252707 O\n0.252707 0.252707 0.747293 O\n",
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"density": 6.373202817669031,
"density_atomic": 0.07025498145945883,
"volume": 142.33866114918237,
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"formula_full": "Sr2 Zr1 W1 O6",
"formula_reduced": "Sr2ZrWO6",
"formula_anonymous": "ABC2D6",
"energy": -84.94113466,
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{
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"created_at": "2022-09-04T14:48:11.462844Z",
"structure_string": "Fe6 O4 F8\n1.0\n4.785186 0.000000 0.000000\n0.100654 5.722036 0.000000\n0.072330 0.649608 7.845484\nFe O F\n6 4 8\ndirect\n0.505209 0.827745 0.661460 Fe\n0.527732 0.507441 0.000722 Fe\n0.462325 0.188277 0.352073 Fe\n0.000531 0.338088 0.673823 Fe\n0.008083 0.649451 0.306193 Fe\n0.989808 0.991358 0.003737 Fe\n0.797789 0.694099 0.105924 O\n0.678776 0.544180 0.766163 O\n0.311927 0.122256 0.571105 O\n0.307102 0.460422 0.227451 O\n0.798465 0.376992 0.424350 F\n0.793530 0.023682 0.765509 F\n0.693082 0.198087 0.112133 F\n0.707153 0.874948 0.429795 F\n0.302957 0.799460 0.895530 F\n0.209356 0.959122 0.242888 F\n0.195155 0.647646 0.548421 F\n0.211019 0.296743 0.912725 F\n",
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{
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"structure_string": "Mg14 Zr1 Nb1\n1.0\n6.428872 0.163311 0.000000\n-3.073004 5.322599 0.000000\n0.000000 0.000000 10.177074\nMg Zr Nb\n14 1 1\ndirect\n0.165533 0.332766 0.625000 Mg\n0.163755 0.831877 0.625000 Mg\n0.657057 0.326533 0.125000 Mg\n0.664158 0.333209 0.625000 Mg\n0.657057 0.830523 0.125000 Mg\n0.664158 0.830948 0.625000 Mg\n0.334467 0.163556 0.370670 Mg\n0.334467 0.163556 0.879330 Mg\n0.334467 0.670911 0.370670 Mg\n0.334467 0.670911 0.879330 Mg\n0.839970 0.169986 0.374929 Mg\n0.839970 0.169986 0.875071 Mg\n0.846001 0.673001 0.367542 Mg\n0.846001 0.673001 0.882458 Mg\n0.158390 0.329194 0.125000 Zr\n0.160083 0.830041 0.125000 Nb\n",
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{
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{
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{
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"structure_string": "Er4 Mg1 Zr4 O14\n1.0\n2.837520 0.000000 2.006431\n-0.845012 7.760469 13.233606\n-0.845012 0.000000 13.233606\nEr Mg Zr O\n4 1 4 14\ndirect\n0.991291 0.228043 0.026312 Er\n0.942305 0.000000 0.528847 Er\n0.991291 0.771957 0.482397 Er\n0.978275 0.500000 0.510863 Er\n0.630966 0.500000 0.184517 Mg\n0.969132 0.000000 0.015434 Zr\n0.133725 0.500000 0.933137 Zr\n0.944649 0.214172 0.563503 Zr\n0.944649 0.785828 0.991848 Zr\n0.249792 0.000000 0.125104 O\n0.212177 0.230859 0.163053 O\n0.194587 0.000000 0.652706 O\n0.416078 0.500000 0.041961 O\n0.191399 0.244081 0.660219 O\n0.191399 0.755919 0.148382 O\n0.663755 0.251755 0.416368 O\n0.713919 0.000000 0.893041 O\n0.919208 0.500000 0.290397 O\n0.729684 0.276171 0.858986 O\n0.729684 0.723829 0.411330 O\n0.212177 0.769141 0.624770 O\n0.886104 0.500000 0.806948 O\n0.663755 0.748245 0.919877 O\n",
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},
{
"id": "mp-1234499",
"created_at": "2022-09-04T14:48:11.485411Z",
"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.489300 0.013698 0.110255\n0.018643 12.686633 -0.103502\n0.166407 -0.097530 12.872988\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.674997 0.786148 0.639788 Mg\n0.639060 0.736069 0.856424 Tl\n0.334620 0.247266 0.252586 Tl\n0.814263 0.332133 0.976144 Pb\n0.354289 0.194532 0.614203 Pb\n0.175680 0.655793 0.033800 Pb\n0.642546 0.386557 0.694137 Pb\n0.640188 0.117200 0.799601 Pb\n0.650948 0.810703 0.367107 Pb\n0.185414 0.843365 0.465965 Pb\n0.822017 0.982629 0.160318 Pb\n0.362697 0.615449 0.302829 Pb\n0.181781 0.482606 0.663243 Pb\n0.815839 0.171108 0.510541 Pb\n0.364009 0.877391 0.181327 Pb\n0.346479 0.308781 0.882194 Pb\n0.162754 0.031826 0.833271 Pb\n0.667418 0.686648 0.092976 Pb\n0.817277 0.524234 0.329355 Pb\n0.910382 0.874240 0.964815 Br\n0.114036 0.145347 0.030884 Br\n0.111111 0.455165 0.134996 Br\n0.600914 0.432959 0.133741 Br\n0.367945 0.560240 0.862861 Br\n0.401389 0.634027 0.566342 Br\n0.110715 0.362402 0.465975 Br\n0.120617 0.042997 0.359404 Br\n0.602501 0.075539 0.360618 Br\n0.010902 0.755936 0.255225 Br\n0.871639 0.954617 0.618044 Br\n0.427771 0.926055 0.615870 Br\n0.888879 0.531517 0.871042 Br\n0.617219 0.366217 0.434977 Br\n0.365143 0.883673 0.929131 Br\n0.881465 0.655660 0.540350 Br\n0.607602 0.129435 0.060635 Br\n0.991022 0.250225 0.744701 Br\n0.626278 0.205688 0.639452 O\n0.369356 0.144141 0.792042 O\n0.387161 0.695289 0.136807 O\n0.624347 0.640136 0.313702 O\n0.634514 0.854625 0.188654 O\n0.369937 0.358189 0.699986 O\n0.619554 0.298446 0.855027 O\n0.379388 0.799712 0.347033 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"Mg",
"Tl",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Pb-Tl",
"density": 6.366752857905909,
"density_atomic": 0.03246503131835494,
"volume": 1386.106779282794,
"volume_molar": 18.54962251829164,
"formula_full": "Mg1 Tl2 Pb16 Br18 O8",
"formula_reduced": "MgTl2Pb16(Br9O4)2",
"formula_anonymous": "AB2C8D16E18",
"energy": -185.66884032,
"energy_per_atom": -4.125974229333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.17284032,
"band_gap": 0.7287000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.857000Z",
"spacegroup": 1
}
]
}