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{
"id": "mp-541433",
"created_at": "2022-09-04T14:47:14.908337Z",
"structure_string": "Cd8 Bi16 O32\n1.0\n-7.365429 7.365429 4.755466\n7.365429 -7.365429 4.755466\n7.365429 7.365429 -4.755466\nCd Bi O\n8 16 32\ndirect\n0.234333 0.875000 0.859333 Cd\n0.625000 0.984333 0.859333 Cd\n0.125000 0.765667 0.140667 Cd\n0.015667 0.375000 0.140667 Cd\n0.015667 0.875000 0.640667 Cd\n0.625000 0.765667 0.640667 Cd\n0.125000 0.984333 0.359333 Cd\n0.234333 0.375000 0.359333 Cd\n0.342030 0.342030 0.684059 Bi\n0.907970 0.092030 0.500000 Bi\n0.592030 0.407970 0.500000 Bi\n0.657970 0.657970 0.315941 Bi\n0.907970 0.407970 0.815941 Bi\n0.342030 0.657970 0.000000 Bi\n0.657970 0.342030 0.000000 Bi\n0.592030 0.092030 0.184059 Bi\n0.848727 0.989751 0.141025 Bi\n0.957702 0.598727 0.358975 Bi\n0.239751 0.598727 0.641025 Bi\n0.848727 0.707702 0.858975 Bi\n0.010249 0.151273 0.858975 Bi\n0.292298 0.151273 0.141025 Bi\n0.401273 0.042298 0.641025 Bi\n0.401273 0.760249 0.358975 Bi\n0.587562 0.938316 0.043003 O\n0.794559 0.337562 0.149247 O\n0.188316 0.645312 0.850753 O\n0.895312 0.544559 0.956997 O\n0.061684 0.412438 0.956997 O\n0.455441 0.104688 0.043003 O\n0.662438 0.205441 0.850753 O\n0.354688 0.811684 0.149247 O\n0.662438 0.811684 0.456997 O\n0.455441 0.412438 0.350753 O\n0.061684 0.104688 0.649247 O\n0.354688 0.205441 0.543003 O\n0.188316 0.337562 0.543003 O\n0.794559 0.645312 0.456997 O\n0.587562 0.544559 0.649247 O\n0.895312 0.938316 0.350753 O\n0.311661 0.540717 0.229056 O\n0.332606 0.061661 0.270944 O\n0.790717 0.061661 0.729056 O\n0.311661 0.082606 0.770944 O\n0.459283 0.688339 0.770944 O\n0.917394 0.688339 0.229056 O\n0.938339 0.667394 0.729056 O\n0.938339 0.209283 0.270944 O\n0.107023 0.107023 0.214046 O\n0.142977 0.857023 0.500000 O\n0.357023 0.642977 0.500000 O\n0.892977 0.892977 0.785954 O\n0.142977 0.642977 0.285954 O\n0.107023 0.892977 0.000000 O\n0.892977 0.107023 0.000000 O\n0.357023 0.857023 0.714046 O\n",
"nsites": 56,
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"elements": [
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"Bi",
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],
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"density": 7.65149607472598,
"density_atomic": 0.05426738065882551,
"volume": 1031.9274547645357,
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"formula_full": "Cd8 Bi16 O32",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:59.887000Z",
"spacegroup": 141
},
{
"id": "mp-685941",
"created_at": "2022-09-04T14:47:14.916347Z",
"structure_string": "In4 Sb1 Te3\n1.0\n7.218000 0.043100 5.100092\n3.634728 4.462594 10.201128\n0.008360 0.022117 7.638317\nIn Sb Te\n4 1 3\ndirect\n0.999433 0.001429 0.002987 In\n0.501974 0.991751 0.011125 In\n0.253950 0.497358 0.000463 In\n0.742380 0.508774 0.997211 In\n0.500659 0.496492 0.505539 Sb\n0.246839 0.005914 0.492846 Te\n0.746861 0.004525 0.498899 Te\n0.001865 0.501475 0.499704 Te\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.574540043401472,
"density_atomic": 0.03286282720416222,
"volume": 243.436145962109,
"volume_molar": 18.325084213196575,
"formula_full": "In4 Sb1 Te3",
"formula_reduced": "In4SbTe3",
"formula_anonymous": "AB3C4",
"energy": -27.80569402,
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"updated_at": "2021-11-28T01:38:02.063000Z",
"spacegroup": 8
},
{
"id": "mp-753728",
"created_at": "2022-09-04T14:47:14.919371Z",
"structure_string": "Li4 Cr6 Sn2 O16\n1.0\n2.977862 -5.157808 0.000000\n2.977862 5.157808 0.000000\n0.000000 0.000000 9.689895\nLi Cr Sn O\n4 6 2 16\ndirect\n0.333333 0.666667 0.891668 Li\n0.000000 0.000000 0.993727 Li\n0.000000 0.000000 0.493727 Li\n0.666667 0.333333 0.391668 Li\n0.170798 0.829202 0.216353 Cr\n0.170798 0.341596 0.216353 Cr\n0.658404 0.829202 0.216353 Cr\n0.341596 0.170798 0.716353 Cr\n0.829202 0.658404 0.716353 Cr\n0.829202 0.170798 0.716353 Cr\n0.333333 0.666667 0.494159 Sn\n0.666667 0.333333 0.994159 Sn\n0.159690 0.840310 0.600752 O\n0.033970 0.516985 0.337898 O\n0.333333 0.666667 0.107272 O\n0.000000 0.000000 0.302563 O\n0.000000 0.000000 0.802563 O\n0.159690 0.319380 0.600752 O\n0.483015 0.966030 0.337898 O\n0.483015 0.516985 0.337898 O\n0.319380 0.159690 0.100752 O\n0.680620 0.840310 0.600752 O\n0.516985 0.483015 0.837898 O\n0.516985 0.033970 0.837898 O\n0.666667 0.333333 0.607272 O\n0.840310 0.680620 0.100752 O\n0.966030 0.483015 0.837898 O\n0.840310 0.159690 0.100752 O\n",
"nsites": 28,
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"elements": [
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"density_atomic": 0.09406741840505743,
"volume": 297.6588544125987,
"volume_molar": 6.401941141903631,
"formula_full": "Li4 Cr6 Sn2 O16",
"formula_reduced": "Li2Cr3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -216.18588654,
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"updated_at": "2021-11-28T01:37:56.339000Z",
"spacegroup": 186
},
{
"id": "mp-775971",
"created_at": "2022-09-04T14:47:14.927906Z",
"structure_string": "Li5 Sn5 P6 O24\n1.0\n9.155192 0.000000 0.000000\n4.565636 7.936649 0.000000\n4.434503 2.532753 7.745090\nLi Sn P O\n5 5 6 24\ndirect\n0.865675 0.649428 0.221835 Li\n0.180347 0.317737 0.656508 Li\n0.861803 0.172559 0.648937 Li\n0.308003 0.850940 0.658932 Li\n0.197086 0.186774 0.443373 Li\n0.011615 0.033174 0.959834 Sn\n0.501500 0.501059 0.484350 Sn\n0.845745 0.844493 0.468890 Sn\n0.646511 0.653205 0.041564 Sn\n0.342720 0.331886 0.974564 Sn\n0.244033 0.562651 0.265276 P\n0.934713 0.239060 0.268082 P\n0.439058 0.029832 0.762467 P\n0.027132 0.761225 0.782562 P\n0.766975 0.445361 0.743707 P\n0.560125 0.929666 0.268969 P\n0.679112 0.481935 0.917414 O\n0.459212 0.910044 0.942113 O\n0.080734 0.733205 0.301811 O\n0.919807 0.685626 0.972163 O\n0.223777 0.395476 0.418417 O\n0.412574 0.586154 0.250360 O\n0.875762 0.084181 0.314999 O\n0.760965 0.414523 0.264688 O\n0.603334 0.972194 0.613642 O\n0.592383 0.742443 0.265148 O\n0.275987 0.022363 0.751146 O\n0.948350 0.777623 0.657296 O\n0.993632 0.213764 0.411042 O\n0.741966 0.883349 0.290270 O\n0.389877 0.227872 0.734717 O\n0.397437 0.971486 0.422812 O\n0.227620 0.649307 0.738133 O\n0.013077 0.950020 0.758137 O\n0.656718 0.377548 0.720454 O\n0.798118 0.607559 0.583642 O\n0.073229 0.261040 0.088502 O\n0.952733 0.289340 0.742524 O\n0.551981 0.072066 0.095421 O\n0.261574 0.558829 0.095303 O\n",
"nsites": 40,
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],
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"density": 3.5351265590378698,
"density_atomic": 0.07107696776930454,
"volume": 562.7702089068928,
"volume_molar": 8.472703533929785,
"formula_full": "Li5 Sn5 P6 O24",
"formula_reduced": "Li5Sn5(PO4)6",
"formula_anonymous": "A5B5C6D24",
"energy": -277.34179733,
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},
{
"id": "mp-38771",
"created_at": "2022-09-04T14:47:14.929209Z",
"structure_string": "Gd4 Mg2 S8\n1.0\n-4.111862 4.111862 4.301860\n4.111862 -4.111862 4.301860\n4.111862 4.111862 -4.301860\nGd Mg S\n4 2 8\ndirect\n0.507336 0.125000 0.882336 Gd\n0.375000 0.492664 0.617664 Gd\n0.242664 0.625000 0.117664 Gd\n0.875000 0.757336 0.382336 Gd\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.635717 0.872220 0.628304 S\n0.243916 0.007414 0.371696 S\n0.114283 0.242586 0.736503 S\n0.992586 0.364283 0.236503 S\n0.757414 0.493916 0.871696 S\n0.506084 0.377780 0.263497 S\n0.622220 0.885717 0.128304 S\n0.127780 0.756084 0.763497 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.331667923254413,
"density_atomic": 0.04812100737875363,
"volume": 290.9332277649132,
"volume_molar": 12.514577495438912,
"formula_full": "Gd4 Mg2 S8",
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"energy": -122.07855289,
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"spacegroup": 122
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{
"id": "mp-707440",
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"structure_string": "Sr4 Mg6 H20\n1.0\n2.850584 8.765830 0.000000\n-2.850584 8.765830 0.000000\n0.000000 2.708233 6.977863\nSr Mg H\n4 6 20\ndirect\n0.281019 0.281019 0.311183 Sr\n0.718981 0.718981 0.688817 Sr\n0.383266 0.383266 0.720749 Sr\n0.616734 0.616734 0.279251 Sr\n0.075446 0.075446 0.553586 Mg\n0.924554 0.924554 0.446414 Mg\n0.173979 0.173979 0.981890 Mg\n0.826021 0.826021 0.018110 Mg\n0.742255 0.257745 0.000000 Mg\n0.257745 0.742255 0.000000 Mg\n0.840387 0.385872 0.974243 H\n0.385872 0.840387 0.974243 H\n0.159613 0.614128 0.025757 H\n0.614128 0.159613 0.025757 H\n0.908795 0.399623 0.515944 H\n0.399623 0.908795 0.515944 H\n0.091205 0.600377 0.484056 H\n0.600377 0.091205 0.484056 H\n0.021654 0.021654 0.822838 H\n0.978346 0.978346 0.177162 H\n0.135740 0.135740 0.258071 H\n0.864260 0.864260 0.741929 H\n0.237115 0.237115 0.714599 H\n0.762885 0.762885 0.285401 H\n0.516394 0.516394 0.810885 H\n0.483606 0.483606 0.189115 H\n0.769006 0.230994 0.500000 H\n0.230994 0.769006 0.500000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.000000 H\n",
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"formula_full": "Sr4 Mg6 H20",
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{
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{
"id": "mp-1208693",
"created_at": "2022-09-04T14:47:14.933468Z",
"structure_string": "Sr4 U8 S20\n1.0\n0.000000 0.000000 -7.378604\n0.000000 -7.869097 0.000000\n-12.296934 0.000000 0.000000\nSr U S\n4 8 20\ndirect\n0.923571 0.750000 0.993759 Sr\n0.076429 0.250000 0.006241 Sr\n0.423571 0.250000 0.506241 Sr\n0.576429 0.750000 0.493759 Sr\n0.990166 0.001658 0.681642 U\n0.009834 0.998342 0.318358 U\n0.490166 0.998342 0.818358 U\n0.009834 0.501658 0.318358 U\n0.509834 0.001658 0.181642 U\n0.990166 0.498342 0.681642 U\n0.509834 0.498342 0.181642 U\n0.490166 0.501658 0.818358 U\n0.709108 0.750000 0.716903 S\n0.290892 0.250000 0.283097 S\n0.209108 0.250000 0.783097 S\n0.790892 0.750000 0.216903 S\n0.178561 0.750000 0.811574 S\n0.821439 0.250000 0.188426 S\n0.678561 0.250000 0.688426 S\n0.321439 0.750000 0.311574 S\n0.519771 0.750000 0.997226 S\n0.480229 0.250000 0.002774 S\n0.019771 0.250000 0.502774 S\n0.980229 0.750000 0.497226 S\n0.831738 0.454635 0.878776 S\n0.168262 0.545365 0.121224 S\n0.331738 0.545365 0.621224 S\n0.168262 0.954635 0.121224 S\n0.668262 0.454635 0.378776 S\n0.831738 0.045365 0.878776 S\n0.668262 0.045365 0.378776 S\n0.331738 0.954635 0.621224 S\n",
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"volume": 713.996271380691,
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"formula_full": "Sr4 U8 S20",
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{
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{
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{
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{
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}