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{
"id": "mp-725584",
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"structure_string": "Pd4 C4 N4 Cl8 O4\n1.0\n9.019569 0.000000 0.000000\n0.000000 4.243832 0.000000\n0.000000 1.728859 14.724509\nPd C N Cl O\n4 4 4 8 4\ndirect\n0.602772 0.193776 0.959228 Pd\n0.102772 0.806224 0.540772 Pd\n0.397228 0.806224 0.040772 Pd\n0.897228 0.193776 0.459228 Pd\n0.414608 0.999080 0.905518 C\n0.914608 0.000920 0.594482 C\n0.585392 0.000920 0.094482 C\n0.085392 0.999080 0.405518 C\n0.486489 0.977242 0.651486 N\n0.986489 0.022758 0.848514 N\n0.513511 0.022758 0.348514 N\n0.013511 0.977242 0.151486 N\n0.801341 0.493847 0.996465 Cl\n0.301341 0.506153 0.503535 Cl\n0.198659 0.506153 0.003535 Cl\n0.698659 0.493847 0.496465 Cl\n0.660305 0.420658 0.815691 Cl\n0.160305 0.579342 0.684309 Cl\n0.339695 0.579342 0.184309 Cl\n0.839695 0.420658 0.315691 Cl\n0.351778 0.997986 0.837800 O\n0.851778 0.002014 0.662200 O\n0.648222 0.002014 0.162200 O\n0.148222 0.997986 0.337800 O\n",
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{
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"structure_string": "Rb4 Sn2 Te10\n1.0\n-4.465011 4.465011 7.849294\n4.465011 -4.465011 7.849294\n4.465011 4.465011 -7.849294\nRb Sn Te\n4 2 10\ndirect\n0.246033 0.246033 0.000000 Rb\n0.746033 0.746033 0.000000 Rb\n0.995674 0.995674 0.000000 Rb\n0.495674 0.495674 0.000000 Rb\n0.250000 0.750000 0.500000 Sn\n0.750000 0.250000 0.500000 Sn\n0.960536 0.460536 0.153740 Te\n0.460536 0.306796 0.500000 Te\n0.806796 0.960536 0.500000 Te\n0.306796 0.806796 0.846260 Te\n0.693204 0.193204 0.153740 Te\n0.193204 0.039464 0.500000 Te\n0.539464 0.693204 0.500000 Te\n0.039464 0.539464 0.846260 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n",
"nsites": 16,
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"volume": 625.9442492489975,
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"formula_full": "Rb4 Sn2 Te10",
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"energy": -56.10494623,
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{
"id": "mp-631471",
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"structure_string": "Y1 Sc1 Be1\n1.0\n0.000000 3.252937 3.252937\n3.252937 0.000000 3.252937\n3.252937 3.252937 0.000000\nY Sc Be\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Sc\n0.500000 0.500000 0.500000 Be\n",
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{
"id": "mp-1224603",
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"structure_string": "Hf3 Ti2 Pb5 O15\n1.0\n2.898166 8.723143 0.000000\n-2.898166 8.723143 0.000000\n0.000000 1.799565 6.873670\nHf Ti Pb O\n3 2 5 15\ndirect\n0.000478 0.000478 0.996425 Hf\n0.602299 0.602299 0.599372 Hf\n0.204060 0.204060 0.195063 Hf\n0.806011 0.806011 0.787417 Ti\n0.405379 0.405379 0.384365 Ti\n0.814812 0.814812 0.276074 Pb\n0.017352 0.017352 0.471915 Pb\n0.624906 0.624906 0.067988 Pb\n0.224169 0.224169 0.676261 Pb\n0.412301 0.412301 0.860794 Pb\n0.696455 0.696455 0.716669 O\n0.296293 0.296293 0.327158 O\n0.889062 0.889062 0.920312 O\n0.487407 0.487407 0.516548 O\n0.092991 0.092991 0.118493 O\n0.505851 0.982666 0.003836 O\n0.093212 0.590666 0.617658 O\n0.691449 0.186620 0.220225 O\n0.297343 0.779958 0.807392 O\n0.898660 0.384398 0.404862 O\n0.982666 0.505851 0.003836 O\n0.590666 0.093212 0.617658 O\n0.186620 0.691449 0.220225 O\n0.779958 0.297343 0.807392 O\n0.384398 0.898660 0.404862 O\n",
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"formula_full": "Hf3 Ti2 Pb5 O15",
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{
"id": "mp-569082",
"created_at": "2022-09-04T14:48:25.810601Z",
"structure_string": "Sm1 Sb12 Os4\n1.0\n-4.710103 4.710103 4.710103\n4.710103 -4.710103 4.710103\n4.710103 4.710103 -4.710103\nSm Sb Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.338318 0.181751 0.843433 Sb\n0.661682 0.818249 0.156567 Sb\n0.661682 0.505114 0.843433 Sb\n0.338318 0.494886 0.156567 Sb\n0.181751 0.843433 0.338318 Sb\n0.818249 0.156567 0.661682 Sb\n0.505114 0.843433 0.661682 Sb\n0.494886 0.156567 0.338318 Sb\n0.843433 0.338318 0.181751 Sb\n0.156567 0.661682 0.818249 Sb\n0.843433 0.661682 0.505114 Sb\n0.156567 0.338318 0.494886 Sb\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n",
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"elements": [
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"formula_full": "Sm1 Sb12 Os4",
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"energy": -101.68776074,
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{
"id": "mp-1224014",
"created_at": "2022-09-04T14:48:25.809629Z",
"structure_string": "K4 Mg4 P8 H20 O36\n1.0\n0.000000 0.000000 -6.679299\n0.000000 -7.798609 0.000000\n-15.688359 0.000000 0.000000\nK Mg P H O\n4 4 8 20 36\ndirect\n0.124912 0.245506 0.964534 K\n0.375088 0.245506 0.464534 K\n0.875088 0.745506 0.035466 K\n0.624912 0.745506 0.535466 K\n0.063579 0.250621 0.197159 Mg\n0.436421 0.250621 0.697159 Mg\n0.936421 0.750621 0.802841 Mg\n0.563579 0.750621 0.302841 Mg\n0.859538 0.437987 0.362373 P\n0.631953 0.056325 0.864736 P\n0.140462 0.937987 0.637627 P\n0.368047 0.556325 0.135264 P\n0.131953 0.556325 0.635264 P\n0.359538 0.937987 0.137627 P\n0.868047 0.056325 0.364736 P\n0.640462 0.437987 0.862373 P\n0.395245 0.146669 0.268876 H\n0.105334 0.356771 0.767680 H\n0.604755 0.646669 0.731124 H\n0.894666 0.856771 0.232320 H\n0.605334 0.856771 0.732320 H\n0.895245 0.646669 0.231124 H\n0.394666 0.356771 0.267680 H\n0.104755 0.146669 0.768876 H\n0.730092 0.151004 0.109098 H\n0.771998 0.352520 0.606381 H\n0.269908 0.651004 0.890902 H\n0.228002 0.852520 0.393619 H\n0.271998 0.852520 0.893619 H\n0.230092 0.651004 0.390902 H\n0.728002 0.352520 0.106381 H\n0.769908 0.151004 0.609098 H\n0.004448 0.496447 0.488970 H\n0.995552 0.996447 0.511030 H\n0.504448 0.996447 0.011030 H\n0.495552 0.496447 0.988970 H\n0.933477 0.437680 0.271363 O\n0.563744 0.060856 0.772107 O\n0.066523 0.937680 0.728637 O\n0.436256 0.560856 0.227893 O\n0.063744 0.560856 0.727893 O\n0.433477 0.937680 0.228637 O\n0.936256 0.060856 0.272107 O\n0.566523 0.437680 0.771363 O\n0.778548 0.248816 0.387660 O\n0.721452 0.248816 0.887660 O\n0.221452 0.748816 0.612340 O\n0.278548 0.748816 0.112340 O\n0.045345 0.473895 0.422867 O\n0.454576 0.025422 0.926368 O\n0.954655 0.973895 0.577133 O\n0.545424 0.525422 0.073632 O\n0.954576 0.525422 0.573632 O\n0.545345 0.973895 0.077133 O\n0.045424 0.025422 0.426368 O\n0.454655 0.473895 0.922867 O\n0.686909 0.557470 0.382690 O\n0.809506 0.939228 0.882304 O\n0.313091 0.057470 0.617310 O\n0.190494 0.439228 0.117696 O\n0.309506 0.439228 0.617696 O\n0.186909 0.057470 0.117310 O\n0.690494 0.939228 0.382304 O\n0.813091 0.557470 0.882690 O\n0.818555 0.252193 0.110251 O\n0.681445 0.252193 0.610251 O\n0.181445 0.752193 0.889749 O\n0.318555 0.752193 0.389749 O\n0.317129 0.251591 0.282388 O\n0.182871 0.251591 0.782388 O\n0.682871 0.751591 0.717612 O\n0.817129 0.751591 0.217612 O\n",
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{
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{
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{
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{
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},
{
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"created_at": "2022-09-04T14:48:25.807424Z",
"structure_string": "Sr2 Cr1 Mo1 O6\n1.0\n-3.989313 -3.989313 0.000000\n-3.989313 0.000000 -3.989313\n0.000000 -3.989313 -3.989313\nSr Cr Mo O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Mo\n0.750286 0.750286 0.249714 O\n0.249714 0.249714 0.750286 O\n0.750286 0.249714 0.750286 O\n0.249714 0.750286 0.249714 O\n0.249714 0.750286 0.750286 O\n0.750286 0.249714 0.249714 O\n",
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Cr-Mo-O-Sr",
"density": 5.481728828391527,
"density_atomic": 0.07875455241966448,
"volume": 126.9767866460894,
"volume_molar": 7.6467208243523865,
"formula_full": "Sr2 Cr1 Mo1 O6",
"formula_reduced": "Sr2CrMoO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:39:28.275000Z",
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},
{
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"created_at": "2022-09-04T14:48:25.802394Z",
"structure_string": "Mg8 Si16\n1.0\n5.982399 0.000000 0.000000\n0.000000 7.226549 0.000000\n0.000000 1.464614 9.760748\nMg Si\n8 16\ndirect\n0.500000 0.956234 0.874723 Mg\n0.000000 0.126166 0.384230 Mg\n0.500000 0.562664 0.601460 Mg\n0.000000 0.502737 0.144640 Mg\n0.000000 0.482708 0.612386 Mg\n0.500000 0.438207 0.108472 Mg\n0.000000 0.868639 0.927636 Mg\n0.500000 0.059791 0.332601 Mg\n0.292109 0.588752 0.852583 Si\n0.800844 0.755838 0.402338 Si\n0.301153 0.178405 0.610350 Si\n0.802382 0.139412 0.100194 Si\n0.202270 0.843659 0.653494 Si\n0.705089 0.807171 0.152612 Si\n0.201659 0.260056 0.841869 Si\n0.706453 0.425234 0.380008 Si\n0.698847 0.178405 0.610350 Si\n0.197618 0.139412 0.100194 Si\n0.707891 0.588752 0.852583 Si\n0.199156 0.755838 0.402338 Si\n0.798341 0.260056 0.841869 Si\n0.293547 0.425234 0.380008 Si\n0.797730 0.843659 0.653494 Si\n0.294911 0.807171 0.152612 Si\n",
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"elements": [
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"chemical_system": "Mg-Si",
"density": 2.5334715926357676,
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"volume": 421.97762883829205,
"volume_molar": 10.588369493480124,
"formula_full": "Mg8 Si16",
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"total_magnetization": 3.73e-05,
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"updated_at": "2021-11-28T01:39:48.347000Z",
"spacegroup": 6
}
]
}