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{
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"results": [
{
"id": "mp-570061",
"created_at": "2022-09-04T14:39:23.227646Z",
"structure_string": "Nd24 N8 Cl48\n1.0\n10.579504 0.000000 0.000000\n0.000000 11.360329 0.000000\n0.000000 0.000000 16.512510\nNd N Cl\n24 8 48\ndirect\n0.987754 0.712642 0.548147 Nd\n0.655648 0.462431 0.676911 Nd\n0.487754 0.712642 0.951853 Nd\n0.844352 0.962431 0.676911 Nd\n0.512246 0.212642 0.548147 Nd\n0.640243 0.020698 0.938801 Nd\n0.512246 0.287358 0.048147 Nd\n0.344352 0.962431 0.823089 Nd\n0.859757 0.520698 0.938801 Nd\n0.359757 0.979302 0.061199 Nd\n0.344352 0.537569 0.323089 Nd\n0.640243 0.479302 0.438801 Nd\n0.012246 0.212642 0.951853 Nd\n0.859757 0.979302 0.438801 Nd\n0.140243 0.479302 0.061199 Nd\n0.012246 0.287358 0.451853 Nd\n0.487754 0.787358 0.451853 Nd\n0.655648 0.037569 0.176911 Nd\n0.155648 0.037569 0.323089 Nd\n0.987754 0.787358 0.048147 Nd\n0.844352 0.537569 0.176911 Nd\n0.359757 0.520698 0.561199 Nd\n0.155648 0.462431 0.823089 Nd\n0.140243 0.020698 0.561199 Nd\n0.951495 0.592576 0.060487 N\n0.451495 0.592576 0.439513 N\n0.048505 0.407424 0.939513 N\n0.048505 0.092576 0.439513 N\n0.548505 0.407424 0.560487 N\n0.951495 0.907424 0.560487 N\n0.548505 0.092576 0.060487 N\n0.451495 0.907424 0.939513 N\n0.471378 0.316082 0.374903 Cl\n0.631181 0.933721 0.339850 Cl\n0.251523 0.785558 0.544251 Cl\n0.896003 0.423420 0.772305 Cl\n0.028622 0.683918 0.874903 Cl\n0.834035 0.783597 0.185581 Cl\n0.471378 0.183918 0.874903 Cl\n0.334035 0.716403 0.814419 Cl\n0.528622 0.683918 0.625097 Cl\n0.528622 0.816082 0.125097 Cl\n0.971378 0.183918 0.625097 Cl\n0.356020 0.470817 0.945738 Cl\n0.396003 0.423420 0.727695 Cl\n0.368819 0.433721 0.160150 Cl\n0.131181 0.566279 0.660150 Cl\n0.368819 0.066279 0.660150 Cl\n0.971378 0.316082 0.125097 Cl\n0.251523 0.714442 0.044251 Cl\n0.643980 0.529183 0.054262 Cl\n0.165965 0.216403 0.814419 Cl\n0.603997 0.576580 0.272305 Cl\n0.896003 0.076580 0.272305 Cl\n0.103997 0.576580 0.227695 Cl\n0.165965 0.283597 0.314419 Cl\n0.748477 0.214442 0.455749 Cl\n0.748477 0.285558 0.955749 Cl\n0.868819 0.433721 0.339850 Cl\n0.834035 0.716403 0.685581 Cl\n0.356020 0.029183 0.445738 Cl\n0.028622 0.816082 0.374903 Cl\n0.751523 0.714442 0.455749 Cl\n0.603997 0.923420 0.772305 Cl\n0.643980 0.970817 0.554262 Cl\n0.856020 0.029183 0.054262 Cl\n0.665965 0.283597 0.185581 Cl\n0.631181 0.566279 0.839850 Cl\n0.131181 0.933721 0.160150 Cl\n0.868819 0.066279 0.839850 Cl\n0.751523 0.785558 0.955749 Cl\n0.248477 0.285558 0.544251 Cl\n0.143980 0.529183 0.445738 Cl\n0.143980 0.970817 0.945738 Cl\n0.334035 0.783597 0.314419 Cl\n0.103997 0.923420 0.727695 Cl\n0.665965 0.216403 0.685581 Cl\n0.396003 0.076580 0.227695 Cl\n0.856020 0.470817 0.554262 Cl\n0.248477 0.214442 0.044251 Cl\n",
"nsites": 80,
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"elements": [
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],
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"density_atomic": 0.04031073133128428,
"volume": 1984.5831955401352,
"volume_molar": 14.939299191841624,
"formula_full": "Nd24 N8 Cl48",
"formula_reduced": "Nd3NCl6",
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"updated_at": "2021-11-28T01:34:35.631000Z",
"spacegroup": 61
},
{
"id": "mp-1228843",
"created_at": "2022-09-04T14:39:23.247430Z",
"structure_string": "Al1 Sb3 Pb4 O13\n1.0\n6.389333 -3.753919 0.000000\n6.389333 3.753919 0.000000\n4.183796 0.000000 6.116481\nAl Sb Pb O\n1 3 4 13\ndirect\n0.499197 0.499197 0.499197 Al\n0.001075 0.499844 0.499844 Sb\n0.499844 0.499844 0.001075 Sb\n0.499844 0.001075 0.499844 Sb\n0.997647 0.997647 0.997647 Pb\n0.506595 0.997728 0.997728 Pb\n0.997728 0.997728 0.506595 Pb\n0.997728 0.506595 0.997728 Pb\n0.817377 0.430744 0.430744 O\n0.425861 0.824421 0.824421 O\n0.430744 0.430744 0.817377 O\n0.824421 0.824421 0.425861 O\n0.824421 0.425861 0.824421 O\n0.430744 0.817377 0.430744 O\n0.185345 0.567007 0.567007 O\n0.571723 0.177944 0.177944 O\n0.567007 0.567007 0.185345 O\n0.177944 0.177944 0.571723 O\n0.177944 0.571723 0.177944 O\n0.567007 0.185345 0.567007 O\n0.124804 0.124804 0.124804 O\n",
"nsites": 21,
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"elements": [
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"density": 8.087710746432489,
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"formula_full": "Al1 Sb3 Pb4 O13",
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"updated_at": "2021-11-28T01:34:32.390000Z",
"spacegroup": 160
},
{
"id": "mp-6939",
"created_at": "2022-09-04T14:39:23.256015Z",
"structure_string": "Sr2 B4 Ir4\n1.0\n0.000000 4.734301 5.394584\n3.051539 0.000000 5.394584\n3.051539 4.734301 0.000000\nSr B Ir\n2 4 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sr\n0.826017 0.173983 0.826017 B\n0.076017 0.423983 0.076017 B\n0.173983 0.826017 0.173983 B\n0.423983 0.076017 0.423983 B\n0.130853 0.130853 0.869147 Ir\n0.380853 0.380853 0.119147 Ir\n0.119147 0.119147 0.380853 Ir\n0.869147 0.869147 0.130853 Ir\n",
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"volume": 155.870075838145,
"volume_molar": 9.386715369691842,
"formula_full": "Sr2 B4 Ir4",
"formula_reduced": "Sr(BIr)2",
"formula_anonymous": "AB2C2",
"energy": -71.7199425,
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"updated_at": "2021-11-28T01:34:30.195000Z",
"spacegroup": 70
},
{
"id": "mp-1520522",
"created_at": "2022-09-04T14:39:23.263644Z",
"structure_string": "K1 Ca1 Hf1 Bi1 O6\n1.0\n0.000000 -4.163269 -4.163269\n4.163269 0.000000 -4.163269\n4.163269 -4.163269 0.000000\nK Ca Hf Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Bi\n0.747382 0.252618 0.252618 O\n0.252618 0.747382 0.747382 O\n0.747382 0.252618 0.747382 O\n0.252618 0.747382 0.252618 O\n0.747382 0.747382 0.252618 O\n0.252618 0.252618 0.747382 O\n",
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],
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"density": 6.473642031775688,
"density_atomic": 0.06928936577855133,
"volume": 144.32229083983796,
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"formula_full": "K1 Ca1 Hf1 Bi1 O6",
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{
"id": "mp-3564",
"created_at": "2022-09-04T14:39:23.215299Z",
"structure_string": "Ba6 Sc12 O24\n1.0\n2.938670 4.963328 0.000000\n-2.938670 4.963328 0.000000\n0.000000 0.013130 20.740125\nBa Sc O\n6 12 24\ndirect\n0.942266 0.726576 0.137617 Ba\n0.273424 0.057734 0.362383 Ba\n0.057734 0.273424 0.862383 Ba\n0.726576 0.942266 0.637617 Ba\n0.607382 0.392618 0.250000 Ba\n0.392618 0.607382 0.750000 Ba\n0.958176 0.715845 0.447304 Sc\n0.284155 0.041824 0.052696 Sc\n0.041824 0.284155 0.552696 Sc\n0.715845 0.958176 0.947304 Sc\n0.616597 0.386965 0.070596 Sc\n0.613035 0.383403 0.429404 Sc\n0.383403 0.613035 0.929404 Sc\n0.386965 0.616597 0.570596 Sc\n0.939720 0.723311 0.304696 Sc\n0.276689 0.060280 0.195304 Sc\n0.060280 0.276689 0.695304 Sc\n0.723311 0.939720 0.804696 Sc\n0.817411 0.522222 0.375371 O\n0.477778 0.182589 0.124629 O\n0.182589 0.477778 0.624629 O\n0.522222 0.817411 0.875371 O\n0.073151 0.926849 0.250000 O\n0.926849 0.073151 0.750000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.130298 0.396888 0.248537 O\n0.603112 0.869702 0.251463 O\n0.869702 0.603112 0.751463 O\n0.396888 0.130298 0.748537 O\n0.270438 0.594261 0.376396 O\n0.405739 0.729562 0.123604 O\n0.729562 0.405739 0.623604 O\n0.594261 0.270438 0.876396 O\n0.292638 0.402544 0.496653 O\n0.597456 0.707362 0.003347 O\n0.250142 0.964117 0.618939 O\n0.035883 0.749858 0.881061 O\n0.749858 0.035883 0.381061 O\n0.964117 0.250142 0.118939 O\n0.402544 0.292638 0.996653 O\n0.707362 0.597456 0.503347 O\n",
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"formula_full": "Ba6 Sc12 O24",
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{
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"structure_string": "Li2 Ag4 F8\n1.0\n10.891345 0.000000 0.000000\n0.000000 3.309108 0.000000\n0.000000 0.300494 5.572996\nLi Ag F\n2 4 8\ndirect\n0.250000 0.871000 0.298775 Li\n0.750000 0.129000 0.701225 Li\n0.080448 0.368856 0.770790 Ag\n0.419552 0.368856 0.770790 Ag\n0.580448 0.631144 0.229210 Ag\n0.919552 0.631144 0.229210 Ag\n0.000000 0.000000 0.500000 F\n0.879782 0.220979 0.934081 F\n0.620218 0.220979 0.934081 F\n0.250000 0.378535 0.512829 F\n0.750000 0.621465 0.487171 F\n0.120218 0.779021 0.065919 F\n0.379782 0.779021 0.065919 F\n0.500000 0.000000 0.500000 F\n",
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},
{
"id": "mp-18003",
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"structure_string": "Cs4 Cu4 S16\n1.0\n5.279762 0.000000 0.000000\n0.000000 9.079407 0.000000\n0.000000 0.000000 13.956443\nCs Cu S\n4 4 16\ndirect\n0.322305 0.581073 0.161882 Cs\n0.822305 0.918927 0.838118 Cs\n0.677695 0.081073 0.338118 Cs\n0.177695 0.418927 0.661882 Cs\n0.464996 0.644638 0.438442 Cu\n0.964996 0.855362 0.561558 Cu\n0.535004 0.144638 0.061558 Cu\n0.035004 0.355362 0.938442 Cu\n0.060183 0.938521 0.075494 S\n0.560183 0.561479 0.924506 S\n0.939817 0.438521 0.424506 S\n0.439817 0.061479 0.575494 S\n0.115865 0.790548 0.410751 S\n0.615865 0.709452 0.589249 S\n0.884135 0.290548 0.089249 S\n0.384135 0.209452 0.910751 S\n0.350200 0.858790 0.645868 S\n0.850200 0.641210 0.354132 S\n0.649800 0.358790 0.854132 S\n0.149800 0.141210 0.145868 S\n0.178865 0.587869 0.900966 S\n0.678865 0.912131 0.099034 S\n0.821135 0.087869 0.599034 S\n0.321135 0.412131 0.400966 S\n",
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}
]
}