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{
"id": "mp-1224789",
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"structure_string": "Ga2 As1 P1\n1.0\n6.585316 -1.987866 0.000000\n6.585316 1.987866 0.000000\n5.985252 0.000000 3.390392\nGa As P\n2 1 1\ndirect\n0.997592 0.997592 0.997592 Ga\n0.502452 0.502452 0.502452 Ga\n0.125022 0.125022 0.125022 As\n0.624934 0.624934 0.624934 P\n",
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{
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{
"id": "mp-11490",
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"structure_string": "Li2 Zn1 Sn1\n1.0\n0.000000 3.253194 3.253194\n3.253194 0.000000 3.253194\n3.253194 3.253194 0.000000\nLi Zn Sn\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Li2 Zn1 Sn1",
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"spacegroup": 225
},
{
"id": "mp-999124",
"created_at": "2022-09-04T14:41:28.036314Z",
"structure_string": "Tb2 Pd2\n1.0\n1.861000 -5.296447 0.000000\n1.861000 5.296447 0.000000\n0.000000 0.000000 4.630288\nTb Pd\n2 2\ndirect\n0.862978 0.137022 0.750000 Tb\n0.137022 0.862978 0.250000 Tb\n0.585572 0.414428 0.750000 Pd\n0.414428 0.585572 0.250000 Pd\n",
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},
{
"id": "mp-771566",
"created_at": "2022-09-04T14:41:07.132914Z",
"structure_string": "Lu8 Te4 O24\n1.0\n5.477635 8.019884 0.000000\n-5.477635 8.019884 0.000000\n0.000000 1.539156 5.079026\nLu Te O\n8 4 24\ndirect\n0.939058 0.717168 0.385337 Lu\n0.717168 0.939058 0.885337 Lu\n0.375424 0.624576 0.250000 Lu\n0.897463 0.102537 0.250000 Lu\n0.102537 0.897463 0.750000 Lu\n0.624576 0.375424 0.750000 Lu\n0.282832 0.060942 0.114663 Lu\n0.060942 0.282832 0.614663 Lu\n0.804980 0.501683 0.066899 Te\n0.501683 0.804980 0.566899 Te\n0.498317 0.195020 0.433101 Te\n0.195020 0.498317 0.933101 Te\n0.893876 0.924846 0.077329 O\n0.924846 0.893876 0.577329 O\n0.529478 0.944926 0.255248 O\n0.785179 0.688459 0.150168 O\n0.944926 0.529478 0.755248 O\n0.688459 0.785179 0.650168 O\n0.820768 0.376783 0.400555 O\n0.376783 0.820768 0.900555 O\n0.609607 0.541635 0.010602 O\n0.312242 0.844938 0.426512 O\n0.541635 0.609607 0.510602 O\n0.844938 0.312242 0.926512 O\n0.155062 0.687758 0.073488 O\n0.458365 0.390393 0.489398 O\n0.687758 0.155062 0.573488 O\n0.390393 0.458365 0.989398 O\n0.623217 0.179232 0.099445 O\n0.179232 0.623217 0.599445 O\n0.311541 0.214821 0.349832 O\n0.055074 0.470522 0.244752 O\n0.214821 0.311541 0.849832 O\n0.470522 0.055074 0.744752 O\n0.075154 0.106124 0.422671 O\n0.106124 0.075154 0.922671 O\n",
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"density": 8.536776732960401,
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"volume": 446.24319687576497,
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"formula_full": "Lu8 Te4 O24",
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"spacegroup": 15
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{
"id": "mp-1026636",
"created_at": "2022-09-04T14:41:07.140883Z",
"structure_string": "Na1 Hf1 Mg14\n1.0\n6.470015 0.000000 -0.000000\n-3.235008 5.603197 -0.000000\n0.000000 0.000000 10.214987\nNa Hf Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Na\n0.166667 0.333333 0.625000 Hf\n0.169705 0.834852 0.125000 Mg\n0.172185 0.836092 0.625000 Mg\n0.665148 0.330295 0.125000 Mg\n0.663908 0.327815 0.625000 Mg\n0.665148 0.834852 0.125000 Mg\n0.663908 0.836092 0.625000 Mg\n0.332255 0.167745 0.378987 Mg\n0.332255 0.167745 0.871013 Mg\n0.332255 0.664511 0.378987 Mg\n0.332255 0.664511 0.871013 Mg\n0.835489 0.167745 0.378987 Mg\n0.835489 0.167745 0.871013 Mg\n0.833333 0.666667 0.375735 Mg\n0.833333 0.666667 0.874265 Mg\n",
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"density": 2.429231112979221,
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"volume": 370.3215603507181,
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"formula_full": "Na1 Hf1 Mg14",
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{
"id": "mp-1223362",
"created_at": "2022-09-04T14:41:07.156785Z",
"structure_string": "La7 Ta3 W4 O30\n1.0\n6.951176 0.000000 0.000000\n-2.253642 9.986443 0.000000\n-2.350231 -4.982879 8.636988\nLa Ta W O\n7 3 4 30\ndirect\n0.636463 0.759882 0.191756 La\n0.877093 0.434904 0.234257 La\n0.449355 0.813625 0.567123 La\n0.363537 0.240118 0.808244 La\n0.122907 0.565096 0.765743 La\n0.550645 0.186375 0.432877 La\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.000000 Ta\n0.852297 0.213906 0.829601 Ta\n0.147703 0.786094 0.170399 Ta\n0.640769 0.621092 0.787966 W\n0.017658 0.165931 0.377170 W\n0.359231 0.378908 0.212034 W\n0.982343 0.834069 0.622830 W\n0.068491 0.280588 0.057445 O\n0.784159 0.772790 0.718516 O\n0.009122 0.949096 0.224951 O\n0.931509 0.719412 0.942555 O\n0.215841 0.227210 0.281484 O\n0.990878 0.050904 0.775049 O\n0.736048 0.344248 0.957327 O\n0.396805 0.611698 0.655944 O\n0.788375 0.045595 0.391798 O\n0.263952 0.655752 0.042673 O\n0.603195 0.388302 0.344056 O\n0.211625 0.954405 0.608202 O\n0.056285 0.335492 0.792295 O\n0.712848 0.461035 0.663915 O\n0.250906 0.202904 0.537022 O\n0.943715 0.664508 0.207705 O\n0.287152 0.538965 0.336085 O\n0.749094 0.797096 0.462978 O\n0.614532 0.134796 0.649382 O\n0.492232 0.518188 0.865561 O\n0.970678 0.346640 0.480317 O\n0.385468 0.865204 0.350618 O\n0.507768 0.481812 0.134439 O\n0.029322 0.653360 0.519683 O\n0.784509 0.138004 0.174882 O\n0.638321 0.032113 0.859121 O\n0.607361 0.823174 0.962928 O\n0.215491 0.861996 0.825118 O\n0.361679 0.967887 0.140879 O\n0.392639 0.176826 0.037072 O\n",
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{
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"structure_string": "Tb1 N1\n1.0\n0.000000 2.473606 2.473606\n2.473606 0.000000 2.473606\n2.473606 2.473606 0.000000\nTb N\n1 1\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 N\n",
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{
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"structure_string": "Rb12 Na4 Ti4 O16\n1.0\n6.500552 0.000000 0.000000\n0.000000 10.885388 0.000000\n0.000000 4.240500 10.165184\nRb Na Ti O\n12 4 4 16\ndirect\n0.654515 0.038084 0.330494 Rb\n0.123241 0.320228 0.605541 Rb\n0.384508 0.544234 0.310972 Rb\n0.115492 0.544234 0.810972 Rb\n0.845485 0.038084 0.830494 Rb\n0.615492 0.455766 0.689028 Rb\n0.876759 0.679772 0.394459 Rb\n0.154515 0.961916 0.169506 Rb\n0.623241 0.679772 0.894459 Rb\n0.376759 0.320228 0.105541 Rb\n0.345485 0.961916 0.669506 Rb\n0.884508 0.455766 0.189028 Rb\n0.611931 0.872070 0.108561 Na\n0.388069 0.127930 0.891439 Na\n0.888069 0.872070 0.608561 Na\n0.111931 0.127930 0.391439 Na\n0.364194 0.758676 0.485440 Ti\n0.635806 0.241324 0.514560 Ti\n0.864194 0.241324 0.014560 Ti\n0.135806 0.758676 0.985440 Ti\n0.978910 0.208207 0.177361 O\n0.478910 0.791793 0.322639 O\n0.250509 0.590884 0.045681 O\n0.161655 0.886959 0.461768 O\n0.749491 0.409116 0.954319 O\n0.427897 0.234223 0.401701 O\n0.661655 0.113041 0.038232 O\n0.021090 0.791793 0.822639 O\n0.750509 0.409116 0.454319 O\n0.072103 0.234223 0.901701 O\n0.338345 0.886959 0.961768 O\n0.838345 0.113041 0.538232 O\n0.572103 0.765777 0.598299 O\n0.249491 0.590884 0.545681 O\n0.521090 0.208207 0.677361 O\n0.927897 0.765777 0.098299 O\n",
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{
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"structure_string": "Li1 Ga1 As2 O7\n1.0\n4.171965 3.374932 0.000000\n-4.171965 3.374932 0.000000\n0.000000 1.159753 4.632473\nLi Ga As O\n1 1 2 7\ndirect\n0.249310 0.750690 0.500000 Li\n0.624694 0.375306 0.500000 Ga\n0.179621 0.252948 0.093895 As\n0.747052 0.820379 0.906105 As\n0.358657 0.142115 0.332442 O\n0.857885 0.641343 0.667558 O\n0.611370 0.054029 0.761403 O\n0.945971 0.388630 0.238597 O\n0.548444 0.662208 0.228103 O\n0.337792 0.451556 0.771897 O\n0.049884 0.950116 0.000000 O\n",
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{
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"id": "mp-776408",
"created_at": "2022-09-04T14:41:07.190405Z",
"structure_string": "Y4 Nb8 N4 O20\n1.0\n5.283431 0.000000 0.000000\n0.020223 5.924128 0.000000\n0.057764 0.046537 14.996503\nY Nb N O\n4 8 4 20\ndirect\n0.252613 0.699589 0.002008 Y\n0.754171 0.295326 0.000274 Y\n0.754969 0.795640 0.498375 Y\n0.249970 0.209939 0.501431 Y\n0.725710 0.828098 0.168570 Nb\n0.219519 0.180651 0.172290 Nb\n0.217775 0.672093 0.338813 Nb\n0.742384 0.313231 0.331533 Nb\n0.269156 0.678070 0.665710 Nb\n0.770138 0.306982 0.672960 Nb\n0.764062 0.824907 0.831593 Nb\n0.285014 0.189801 0.835712 Nb\n0.905673 0.121296 0.244691 N\n0.031956 0.426350 0.400417 N\n0.604152 0.120899 0.756422 N\n0.398662 0.389654 0.918169 N\n0.101749 0.389730 0.085886 O\n0.609760 0.615865 0.083176 O\n0.028667 0.918941 0.095929 O\n0.529893 0.083751 0.097443 O\n0.398082 0.868393 0.239997 O\n0.405603 0.372079 0.254492 O\n0.899891 0.631860 0.253248 O\n0.531006 0.596014 0.399438 O\n0.104369 0.897754 0.418376 O\n0.599616 0.114130 0.418497 O\n0.399103 0.885773 0.581973 O\n0.898973 0.109289 0.582726 O\n0.977235 0.586977 0.596003 O\n0.470457 0.416193 0.599699 O\n0.598652 0.625533 0.742578 O\n0.095366 0.372876 0.741796 O\n0.088292 0.854017 0.752620 O\n0.460172 0.907025 0.901149 O\n0.962206 0.080883 0.898592 O\n0.894982 0.620391 0.917412 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Y",
"Nb",
"N",
"O"
],
"chemical_system": "N-Nb-O-Y",
"density": 5.217687113107369,
"density_atomic": 0.07669587886576851,
"volume": 469.3863677213535,
"volume_molar": 7.851974381230864,
"formula_full": "Y4 Nb8 N4 O20",
"formula_reduced": "YNb2NO5",
"formula_anonymous": "ABC2D5",
"energy": -345.33230043000003,
"energy_per_atom": -9.592563900833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.14830043000006,
"band_gap": 2.177,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.377000Z",
"spacegroup": 1
}
]
}