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{
"id": "mp-22597",
"created_at": "2022-09-04T14:45:08.589272Z",
"structure_string": "Rb1 Cd1 N3 O6\n1.0\n6.002582 0.000000 0.000000\n0.000000 6.002582 0.000000\n0.000000 0.000000 6.002582\nRb Cd N O\n1 1 3 6\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.707513 O\n0.000000 0.707513 0.500000 O\n0.000000 0.292487 0.500000 O\n0.500000 0.000000 0.292487 O\n0.292487 0.500000 0.000000 O\n0.707513 0.500000 0.000000 O\n",
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{
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"structure_string": "Li3 Co5 O1 F11\n1.0\n5.234099 0.001298 -0.026431\n-2.641220 1.521625 4.725078\n2.589174 -7.548609 4.678360\nLi Co O F\n3 5 1 11\ndirect\n0.154209 0.364030 0.058346 Li\n0.145089 0.867035 0.577004 Li\n0.861839 0.649932 0.927119 Li\n0.352338 0.873513 0.173757 Co\n0.334780 0.366196 0.665000 Co\n0.622700 0.600117 0.331185 Co\n0.652946 0.134632 0.827962 Co\n0.883049 0.139195 0.426542 Co\n0.253067 0.281473 0.475685 O\n0.046929 0.018457 0.220983 F\n0.049620 0.529675 0.728592 F\n0.459869 0.889369 0.371050 F\n0.551068 0.626512 0.123455 F\n0.253278 0.788034 0.973267 F\n0.744098 0.220831 0.032523 F\n0.760636 0.718938 0.529329 F\n0.431734 0.362451 0.866479 F\n0.563682 0.117685 0.625227 F\n0.950281 0.481134 0.278351 F\n0.928788 0.970789 0.788145 F\n",
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"spacegroup": 1
},
{
"id": "mp-1066136",
"created_at": "2022-09-04T14:45:08.118300Z",
"structure_string": "Y2 Pd2\n1.0\n1.851848 -5.302873 0.000000\n1.851848 5.302873 0.000000\n0.000000 0.000000 4.624314\nY Pd\n2 2\ndirect\n0.863176 0.136824 0.750000 Y\n0.136824 0.863176 0.250000 Y\n0.585452 0.414548 0.750000 Pd\n0.414548 0.585452 0.250000 Pd\n",
"nsites": 4,
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"formula_full": "Y2 Pd2",
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"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:36:48.905000Z",
"spacegroup": 63
},
{
"id": "mp-697853",
"created_at": "2022-09-04T14:45:08.120980Z",
"structure_string": "Ba6 W2 O12\n1.0\n6.615870 0.000000 0.000000\n-0.685830 6.885303 0.000000\n-0.012771 -0.032796 8.065770\nBa W O\n6 2 12\ndirect\n0.035884 0.020238 0.021844 Ba\n0.028426 0.027700 0.547584 Ba\n0.929994 0.538863 0.287398 Ba\n0.445631 0.413948 0.018513 Ba\n0.445067 0.412534 0.565934 Ba\n0.551403 0.911066 0.790529 Ba\n0.949577 0.518261 0.792450 W\n0.475924 0.958815 0.290284 W\n0.041791 0.401124 0.579126 O\n0.816121 0.679359 0.955033 O\n0.732813 0.309522 0.789791 O\n0.821390 0.689353 0.636215 O\n0.610772 0.051451 0.102145 O\n0.573152 0.709707 0.290695 O\n0.612607 0.053822 0.477809 O\n0.274391 0.133253 0.783930 O\n0.316555 0.190696 0.290279 O\n0.204466 0.824393 0.290194 O\n0.229985 0.650601 0.797775 O\n0.042052 0.392294 0.002472 O\n",
"nsites": 20,
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"volume": 367.4141292377499,
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"formula_full": "Ba6 W2 O12",
"formula_reduced": "Ba3WO6",
"formula_anonymous": "AB3C6",
"energy": -152.03537463,
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{
"id": "mp-20699",
"created_at": "2022-09-04T14:45:08.127856Z",
"structure_string": "Y4 Mn4 O12\n1.0\n0.000000 0.000000 5.336231\n5.889455 0.000000 0.000000\n0.000000 7.495510 0.000000\nY Mn O\n4 4 12\ndirect\n0.518156 0.582931 0.250000 Y\n0.981844 0.082931 0.250000 Y\n0.481844 0.417069 0.750000 Y\n0.018156 0.917069 0.750000 Y\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.383135 0.958370 0.250000 O\n0.116865 0.458370 0.250000 O\n0.616865 0.041630 0.750000 O\n0.883135 0.541630 0.750000 O\n0.800082 0.827167 0.055666 O\n0.699918 0.327167 0.444334 O\n0.199918 0.172833 0.555666 O\n0.300082 0.672833 0.944334 O\n0.199918 0.172833 0.944334 O\n0.300082 0.672833 0.555666 O\n0.800082 0.827167 0.444334 O\n0.699918 0.327167 0.055666 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Y",
"density": 5.409312604726616,
"density_atomic": 0.08490222631212238,
"volume": 235.56508314016247,
"volume_molar": 7.093030444055806,
"formula_full": "Y4 Mn4 O12",
"formula_reduced": "YMnO3",
"formula_anonymous": "ABC3",
"energy": -182.14771913,
"energy_per_atom": -9.1073859565,
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"updated_at": "2021-11-28T01:36:48.181000Z",
"spacegroup": 62
},
{
"id": "mp-651870",
"created_at": "2022-09-04T14:45:08.146327Z",
"structure_string": "Pb24 O40\n1.0\n4.008175 -11.495423 0.000000\n4.008175 11.495423 0.000000\n0.000000 0.000000 11.076815\nPb O\n24 40\ndirect\n0.509871 0.990129 0.750000 Pb\n0.490129 0.009871 0.250000 Pb\n0.669626 0.830374 0.250000 Pb\n0.336244 0.663756 0.499632 Pb\n0.836244 0.163756 0.000368 Pb\n0.500000 0.500000 0.500000 Pb\n0.831215 0.668785 0.250000 Pb\n0.163756 0.836244 0.999632 Pb\n0.169626 0.330374 0.250000 Pb\n0.668785 0.831215 0.750000 Pb\n0.663756 0.336244 0.500368 Pb\n0.326472 0.673528 0.993291 Pb\n0.330374 0.169626 0.750000 Pb\n0.173528 0.826472 0.493291 Pb\n0.826472 0.173528 0.506709 Pb\n0.830374 0.669626 0.750000 Pb\n0.990129 0.509871 0.250000 Pb\n0.500000 0.500000 0.000000 Pb\n0.168785 0.331215 0.750000 Pb\n0.000000 0.000000 0.500000 Pb\n0.331215 0.168785 0.250000 Pb\n0.000000 0.000000 0.000000 Pb\n0.009871 0.490129 0.750000 Pb\n0.673528 0.326472 0.006709 Pb\n0.615872 0.930658 0.625212 O\n0.899456 0.507477 0.887551 O\n0.007477 0.399456 0.387551 O\n0.912303 0.087697 0.423968 O\n0.792991 0.772846 0.377182 O\n0.384128 0.069342 0.374788 O\n0.115872 0.430658 0.874788 O\n0.075355 0.924645 0.892900 O\n0.078470 0.921530 0.163651 O\n0.227154 0.207009 0.377182 O\n0.424645 0.575355 0.392900 O\n0.069342 0.384128 0.625212 O\n0.421530 0.578470 0.663651 O\n0.254610 0.745390 0.834519 O\n0.992523 0.600544 0.612449 O\n0.399456 0.007477 0.612449 O\n0.707009 0.727154 0.877182 O\n0.754610 0.245390 0.665481 O\n0.924645 0.075355 0.107100 O\n0.587697 0.412303 0.923968 O\n0.100544 0.492523 0.112449 O\n0.272846 0.292991 0.877182 O\n0.292991 0.272846 0.122818 O\n0.575355 0.424645 0.607100 O\n0.569342 0.884128 0.874788 O\n0.772846 0.792991 0.622818 O\n0.578470 0.421530 0.336349 O\n0.600544 0.992523 0.387551 O\n0.412303 0.587697 0.076032 O\n0.930658 0.615872 0.374788 O\n0.492523 0.100544 0.887551 O\n0.507477 0.899456 0.112449 O\n0.727154 0.707009 0.122818 O\n0.884128 0.569342 0.125212 O\n0.745390 0.254610 0.165481 O\n0.087697 0.912303 0.576032 O\n0.921530 0.078470 0.836349 O\n0.245390 0.754610 0.334519 O\n0.430658 0.115872 0.125212 O\n0.207009 0.227154 0.622818 O\n",
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"volume": 1020.743280560515,
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"formula_full": "Pb24 O40",
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{
"id": "mp-1206927",
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"structure_string": "Hf4 Se2\n1.0\n1.724925 -2.987657 0.000000\n1.724925 2.987657 0.000000\n0.000000 0.000000 12.271010\nHf Se\n4 2\ndirect\n0.333333 0.666667 0.093812 Hf\n0.666667 0.333333 0.906188 Hf\n0.666667 0.333333 0.593812 Hf\n0.333333 0.666667 0.406188 Hf\n0.000000 0.000000 0.250000 Se\n0.000000 0.000000 0.750000 Se\n",
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"volume": 126.47691355097798,
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"formula_full": "Hf4 Se2",
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{
"id": "mp-705336",
"created_at": "2022-09-04T14:45:08.149179Z",
"structure_string": "Li4 Co6 P8 O28\n1.0\n5.303040 0.000000 0.000000\n1.940407 6.110000 0.000000\n2.308975 1.864856 15.842138\nLi Co P O\n4 6 8 28\ndirect\n0.928078 0.771586 0.007217 Li\n0.352795 0.689889 0.119131 Li\n0.071922 0.228414 0.992783 Li\n0.647205 0.310111 0.880869 Li\n0.802329 0.720792 0.409063 Co\n0.043457 0.628359 0.810781 Co\n0.956543 0.371641 0.189219 Co\n0.234550 0.966683 0.335896 Co\n0.765450 0.033317 0.664104 Co\n0.197671 0.279208 0.590937 Co\n0.175991 0.098065 0.789622 P\n0.363768 0.430718 0.319643 P\n0.636232 0.569282 0.680357 P\n0.294112 0.781125 0.541316 P\n0.438839 0.752843 0.925622 P\n0.824009 0.901935 0.210378 P\n0.561161 0.247157 0.074378 P\n0.705888 0.218875 0.458684 P\n0.257541 0.327533 0.073848 O\n0.115199 0.986139 0.581835 O\n0.282267 0.853714 0.005145 O\n0.606668 0.452721 0.263178 O\n0.440738 0.300869 0.410392 O\n0.345543 0.142787 0.707395 O\n0.975350 0.699903 0.163617 O\n0.742459 0.672467 0.926152 O\n0.838642 0.400024 0.451611 O\n0.654457 0.857213 0.292605 O\n0.399132 0.954858 0.850182 O\n0.175756 0.657969 0.338943 O\n0.322895 0.577124 0.904168 O\n0.824244 0.342031 0.661057 O\n0.586506 0.156533 0.548899 O\n0.161358 0.599976 0.548389 O\n0.024650 0.300097 0.836383 O\n0.884801 0.013861 0.418165 O\n0.015845 0.034953 0.217865 O\n0.600868 0.045142 0.149818 O\n0.393332 0.547279 0.736822 O\n0.209891 0.292357 0.288848 O\n0.984155 0.965047 0.782135 O\n0.559262 0.699131 0.589608 O\n0.413494 0.843467 0.451101 O\n0.790109 0.707643 0.711152 O\n0.717733 0.146286 0.994855 O\n0.677105 0.422876 0.095832 O\n",
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{
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"structure_string": "Ca8 Os4 N12\n1.0\n6.077231 -0.059265 0.000000\n9.650773 4.856633 0.000000\n0.000000 0.000000 12.046705\nCa Os N\n8 4 12\ndirect\n0.000000 0.451479 0.640520 Ca\n0.000000 0.548521 0.359480 Ca\n0.000000 0.048521 0.140520 Ca\n0.000000 0.951479 0.859480 Ca\n0.000000 0.137470 0.576271 Ca\n0.000000 0.862530 0.423729 Ca\n0.000000 0.362530 0.076271 Ca\n0.000000 0.637470 0.923729 Ca\n0.000000 0.255368 0.844696 Os\n0.000000 0.744633 0.155304 Os\n0.000000 0.244633 0.344696 Os\n0.000000 0.755367 0.655304 Os\n0.000000 0.154149 0.972604 N\n0.000000 0.845851 0.027396 N\n0.000000 0.345851 0.472604 N\n0.000000 0.654149 0.527396 N\n0.000000 0.430211 0.865088 N\n0.000000 0.569789 0.134912 N\n0.000000 0.069789 0.365088 N\n0.000000 0.930211 0.634912 N\n0.500000 0.455476 0.750000 N\n0.500000 0.044524 0.250000 N\n0.500000 0.544524 0.250000 N\n0.500000 0.955476 0.750000 N\n",
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{
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{
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}