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{
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"results": [
{
"id": "mp-559346",
"created_at": "2022-09-04T14:41:47.825271Z",
"structure_string": "K6 Nb6 Si4 O26\n1.0\n4.623291 -8.007775 0.000000\n4.623291 8.007775 0.000000\n0.000000 0.000000 7.966456\nK Nb Si O\n6 6 4 26\ndirect\n0.383831 0.967716 0.250000 K\n0.616169 0.583885 0.750000 K\n0.032284 0.416115 0.250000 K\n0.583885 0.616169 0.250000 K\n0.416115 0.032284 0.750000 K\n0.967716 0.383831 0.750000 K\n0.761800 0.000000 0.500000 Nb\n0.761800 0.000000 0.000000 Nb\n0.238200 0.238200 0.000000 Nb\n0.238200 0.238200 0.500000 Nb\n0.000000 0.761800 0.500000 Nb\n0.000000 0.761800 0.000000 Nb\n0.333333 0.666667 0.955315 Si\n0.666667 0.333333 0.044685 Si\n0.666667 0.333333 0.455315 Si\n0.333333 0.666667 0.544685 Si\n0.488354 0.307437 0.980284 O\n0.988798 0.743080 0.250000 O\n0.011202 0.754281 0.750000 O\n0.743080 0.988798 0.750000 O\n0.754281 0.011202 0.250000 O\n0.511646 0.819083 0.480284 O\n0.180917 0.692563 0.019716 O\n0.245719 0.256920 0.750000 O\n0.819083 0.511646 0.980284 O\n0.692563 0.180917 0.519716 O\n0.824761 0.824761 0.500000 O\n0.824761 0.824761 0.000000 O\n0.692563 0.180917 0.980284 O\n0.256920 0.245719 0.250000 O\n0.819083 0.511646 0.519716 O\n0.307437 0.488354 0.019716 O\n0.511646 0.819083 0.019716 O\n0.307437 0.488354 0.480284 O\n0.175239 0.000000 0.500000 O\n0.180917 0.692563 0.480284 O\n0.666667 0.333333 0.250000 O\n0.000000 0.175239 0.500000 O\n0.488354 0.307437 0.519716 O\n0.000000 0.175239 0.000000 O\n0.175239 0.000000 0.000000 O\n0.333333 0.666667 0.750000 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"K",
"Nb",
"Si",
"O"
],
"chemical_system": "K-Nb-O-Si",
"density": 3.7169044051624742,
"density_atomic": 0.07120181120888754,
"volume": 589.8726350764163,
"volume_molar": 8.457847711672125,
"formula_full": "K6 Nb6 Si4 O26",
"formula_reduced": "K3Nb3Si2O13",
"formula_anonymous": "A2B3C3D13",
"energy": -343.22382706,
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"updated_at": "2021-11-28T01:35:28Z",
"spacegroup": 190
},
{
"id": "mp-1204632",
"created_at": "2022-09-04T14:41:47.872755Z",
"structure_string": "Cd2 H16 C8 Br4 N16\n1.0\n4.097490 0.000000 -0.476113\n0.000000 8.843562 0.000000\n-0.772989 0.000000 17.911046\nCd H C Br N\n2 16 8 4 16\ndirect\n0.000000 0.500000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.725153 0.695028 0.850226 H\n0.225153 0.804972 0.350226 H\n0.274847 0.304972 0.149774 H\n0.774847 0.195028 0.649774 H\n0.459466 0.717031 0.765007 H\n0.959466 0.782969 0.265007 H\n0.540534 0.282969 0.234993 H\n0.040534 0.217031 0.734993 H\n0.767992 0.461633 0.910137 H\n0.267992 0.038367 0.410137 H\n0.232008 0.538367 0.089863 H\n0.732008 0.961633 0.589863 H\n0.558636 0.304430 0.867261 H\n0.058636 0.195570 0.367261 H\n0.441364 0.695570 0.132739 H\n0.941364 0.804430 0.632739 H\n0.190580 0.506962 0.686872 C\n0.690580 0.993038 0.186872 C\n0.809420 0.493038 0.313128 C\n0.309420 0.006962 0.813128 C\n0.499827 0.501317 0.805676 C\n0.999827 0.998683 0.305676 C\n0.500173 0.498683 0.194324 C\n0.000173 0.001317 0.694324 C\n0.473548 0.719384 0.473133 Br\n0.973548 0.780616 0.973133 Br\n0.526452 0.280616 0.526867 Br\n0.026452 0.219384 0.026867 Br\n0.076165 0.560752 0.628056 N\n0.576165 0.939248 0.128056 N\n0.923835 0.439248 0.371944 N\n0.423835 0.060752 0.871944 N\n0.292290 0.435689 0.749069 N\n0.792290 0.064311 0.249069 N\n0.707710 0.564311 0.250931 N\n0.207710 0.935689 0.750931 N\n0.593124 0.646123 0.803026 N\n0.093124 0.853877 0.303026 N\n0.406876 0.353877 0.196974 N\n0.906876 0.146123 0.696974 N\n0.615894 0.416473 0.865697 N\n0.115894 0.083527 0.365697 N\n0.384106 0.583527 0.134303 N\n0.884106 0.916473 0.634303 N\n",
"nsites": 46,
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"elements": [
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"H",
"C",
"Br",
"N"
],
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"density": 2.2647635770544516,
"density_atomic": 0.07123199181257225,
"volume": 645.7772530218806,
"volume_molar": 8.454264168051957,
"formula_full": "Cd2 H16 C8 Br4 N16",
"formula_reduced": "CdH8C4(BrN4)2",
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"energy": -287.74319202,
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"updated_at": "2021-11-28T01:35:28.033000Z",
"spacegroup": 14
},
{
"id": "mp-5114",
"created_at": "2022-09-04T14:41:48.282848Z",
"structure_string": "K12 Hg2 S8\n1.0\n5.051424 -8.749323 0.000000\n5.051424 8.749323 0.000000\n0.000000 0.000000 7.792807\nK Hg S\n12 2 8\ndirect\n0.851372 0.702745 0.291603 K\n0.530297 0.060593 0.623931 K\n0.060593 0.530297 0.123931 K\n0.939407 0.469703 0.623931 K\n0.530297 0.469703 0.623931 K\n0.469703 0.939407 0.123931 K\n0.702745 0.851372 0.791603 K\n0.297255 0.148628 0.291603 K\n0.851372 0.148628 0.291603 K\n0.148628 0.297255 0.791603 K\n0.469703 0.530297 0.123931 K\n0.148628 0.851372 0.791603 K\n0.666667 0.333333 0.002627 Hg\n0.333333 0.666667 0.502627 Hg\n0.189509 0.379018 0.398073 S\n0.810491 0.189509 0.898073 S\n0.189509 0.810491 0.398073 S\n0.810491 0.620982 0.898073 S\n0.666667 0.333333 0.344551 S\n0.333333 0.666667 0.844551 S\n0.379018 0.189509 0.898073 S\n0.620982 0.810491 0.398073 S\n",
"nsites": 22,
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"elements": [
"K",
"Hg",
"S"
],
"chemical_system": "Hg-K-S",
"density": 2.716529497573888,
"density_atomic": 0.0319382040825107,
"volume": 688.8302154737361,
"volume_molar": 18.855602351472587,
"formula_full": "K12 Hg2 S8",
"formula_reduced": "K6HgS4",
"formula_anonymous": "AB4C6",
"energy": -72.32245249,
"energy_per_atom": -3.2873842040909094,
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"band_gap": 1.7161,
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"total_magnetization": 0.001642,
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"updated_at": "2021-11-28T01:35:24.576000Z",
"spacegroup": 186
},
{
"id": "mp-1201492",
"created_at": "2022-09-04T14:41:48.293438Z",
"structure_string": "Si232\n1.0\n17.645510 0.000000 0.000000\n0.000000 17.645510 -0.000000\n0.000000 -0.000000 17.645510\nSi\n232\ndirect\n0.262521 0.845906 0.418133 Si\n0.737479 0.345906 0.081867 Si\n0.237479 0.154094 0.918133 Si\n0.762521 0.654094 0.581867 Si\n0.418133 0.262521 0.845906 Si\n0.081867 0.737479 0.345906 Si\n0.918133 0.237479 0.154094 Si\n0.581867 0.762521 0.654094 Si\n0.845906 0.418133 0.262521 Si\n0.345906 0.081867 0.737479 Si\n0.154094 0.918133 0.237479 Si\n0.654094 0.581867 0.762521 Si\n0.737479 0.154094 0.581867 Si\n0.262521 0.654094 0.918133 Si\n0.762521 0.845906 0.081867 Si\n0.237479 0.345906 0.418133 Si\n0.581867 0.737479 0.154094 Si\n0.918133 0.262521 0.654094 Si\n0.081867 0.762521 0.845906 Si\n0.418133 0.237479 0.345906 Si\n0.154094 0.581867 0.737479 Si\n0.654094 0.918133 0.262521 Si\n0.845906 0.081867 0.762521 Si\n0.345906 0.418133 0.237479 Si\n0.894093 0.815674 0.404241 Si\n0.105907 0.315674 0.095759 Si\n0.605907 0.184326 0.904241 Si\n0.394093 0.684326 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"nsites": 232,
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"elements": [
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"energy": -1230.56625322,
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"updated_at": "2021-11-28T01:35:27.608000Z",
"spacegroup": 205
},
{
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"spacegroup": 99
}
]
}