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{
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{
"id": "mp-1246399",
"created_at": "2022-09-04T14:45:04.986668Z",
"structure_string": "Mg1 V2 Cr2 S8\n1.0\n6.026015 0.001508 3.481842\n2.015897 5.769695 3.472674\n-0.037801 -0.038526 7.030054\nMg V Cr S\n1 2 2 8\ndirect\n0.131285 0.119091 0.118887 Mg\n0.519872 0.513908 0.513794 V\n0.952263 0.513819 0.513908 V\n0.505767 0.503053 0.985437 Cr\n0.505783 0.985225 0.503026 Cr\n0.747765 0.743586 0.743564 S\n0.264744 0.265924 0.704464 S\n0.264671 0.704584 0.265976 S\n0.708709 0.264898 0.264999 S\n0.748921 0.255888 0.746369 S\n0.264739 0.743771 0.743827 S\n0.261466 0.264894 0.264922 S\n0.749031 0.746356 0.255810 S\n",
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{
"id": "mp-695655",
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"structure_string": "K2 Ga2 B2 P4 H6 O20\n1.0\n7.189547 0.000000 0.000000\n2.476380 7.950529 0.000000\n2.161041 1.635309 8.099180\nK Ga B P H O\n2 2 2 4 6 20\ndirect\n0.229791 0.343642 0.621467 K\n0.735339 0.698554 0.385640 K\n0.684192 0.488030 0.972594 Ga\n0.937888 0.968359 0.524444 Ga\n0.757145 0.995573 0.999521 B\n0.243650 0.012153 0.997891 B\n0.978145 0.011113 0.801743 P\n0.546808 0.185890 0.906950 P\n0.454518 0.820008 0.092396 P\n0.021873 0.979810 0.200843 P\n0.080476 0.797217 0.213591 H\n0.581040 0.179661 0.736814 H\n0.989514 0.481452 0.000923 H\n0.402371 0.832378 0.262293 H\n0.512513 0.967086 0.527966 H\n0.915397 0.195361 0.759877 H\n0.877929 0.239590 0.473368 O\n0.365583 0.966121 0.507935 O\n0.738271 0.634282 0.753073 O\n0.129436 0.475353 0.291057 O\n0.605085 0.255305 0.368495 O\n0.677335 0.841954 0.036941 O\n0.809778 0.024575 0.139835 O\n0.474292 0.629493 0.093869 O\n0.682048 0.327632 0.447622 O\n0.055140 0.675413 0.943225 O\n0.918000 0.386101 0.031917 O\n0.322654 0.692407 0.548445 O\n0.537138 0.370424 0.915824 O\n0.185573 0.005612 0.851574 O\n0.327331 0.161917 0.975014 O\n0.340105 0.810913 0.631873 O\n0.854335 0.523660 0.659121 O\n0.219068 0.337769 0.248171 O\n0.687498 0.946667 0.567838 O\n0.122742 0.738525 0.509850 O\n",
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"formula_full": "K2 Ga2 B2 P4 H6 O20",
"formula_reduced": "KGaBP2H3O10",
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"spacegroup": 1
},
{
"id": "mp-29290",
"created_at": "2022-09-04T14:45:04.892722Z",
"structure_string": "W4 N12 F20\n1.0\n10.026070 0.000000 0.000000\n0.000000 5.479515 0.000000\n0.000000 2.486914 11.037307\nW N F\n4 12 20\ndirect\n0.536197 0.849533 0.787371 W\n0.036197 0.150467 0.712629 W\n0.463803 0.150467 0.212629 W\n0.963803 0.849533 0.287371 W\n0.836795 0.402987 0.993217 N\n0.336795 0.597013 0.506783 N\n0.163205 0.597013 0.006783 N\n0.663205 0.402987 0.493217 N\n0.250477 0.477561 0.052146 N\n0.750477 0.522439 0.447854 N\n0.655653 0.647752 0.901993 N\n0.155653 0.352248 0.598007 N\n0.344347 0.352248 0.098007 N\n0.844347 0.647752 0.401993 N\n0.749523 0.522439 0.947854 N\n0.249523 0.477561 0.552146 N\n0.631535 0.146370 0.791547 F\n0.573958 0.428519 0.220432 F\n0.926042 0.428519 0.720432 F\n0.073958 0.571481 0.279568 F\n0.079019 0.914187 0.409932 F\n0.579019 0.085813 0.090068 F\n0.920981 0.085813 0.590068 F\n0.420981 0.914187 0.909932 F\n0.859425 0.794198 0.156288 F\n0.359425 0.205802 0.343712 F\n0.140575 0.205802 0.843712 F\n0.640575 0.794198 0.656288 F\n0.368465 0.853630 0.208453 F\n0.868465 0.146370 0.291547 F\n0.423783 0.047668 0.668752 F\n0.923783 0.952332 0.831248 F\n0.576217 0.952332 0.331248 F\n0.076217 0.047668 0.168752 F\n0.426042 0.571481 0.779568 F\n0.131535 0.853630 0.708453 F\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.5146171304648726,
"density_atomic": 0.05936992846895543,
"volume": 606.3675825182174,
"volume_molar": 10.143419261737835,
"formula_full": "W4 N12 F20",
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"spacegroup": 14
},
{
"id": "mp-1204219",
"created_at": "2022-09-04T14:45:04.898875Z",
"structure_string": "Dy42 Ir28\n1.0\n-5.630647 5.630647 12.627791\n5.630647 -5.630647 12.627791\n5.630647 5.630647 -12.627791\nDy Ir\n42 28\ndirect\n0.632125 0.503731 0.279176 Dy\n0.224555 0.352949 0.720824 Dy\n0.132125 0.852949 0.128394 Dy\n0.724555 0.003731 0.871606 Dy\n0.352949 0.632125 0.128394 Dy\n0.503731 0.224555 0.871606 Dy\n0.003731 0.132125 0.279176 Dy\n0.852949 0.724555 0.720824 Dy\n0.367875 0.496269 0.720824 Dy\n0.775445 0.647051 0.279176 Dy\n0.867875 0.147051 0.871606 Dy\n0.275445 0.996269 0.128394 Dy\n0.647051 0.367875 0.871606 Dy\n0.496269 0.775445 0.128394 Dy\n0.996269 0.867875 0.720824 Dy\n0.147051 0.275445 0.279176 Dy\n0.385869 0.516733 0.290083 Dy\n0.226650 0.095786 0.709917 Dy\n0.885869 0.595786 0.869136 Dy\n0.726650 0.016733 0.130864 Dy\n0.095786 0.385869 0.869136 Dy\n0.516733 0.226650 0.130864 Dy\n0.016733 0.885869 0.290083 Dy\n0.595786 0.726650 0.709917 Dy\n0.614131 0.483267 0.709917 Dy\n0.773350 0.904214 0.290083 Dy\n0.114131 0.404214 0.130864 Dy\n0.273350 0.983267 0.869136 Dy\n0.904214 0.614131 0.130864 Dy\n0.483267 0.773350 0.869136 Dy\n0.983267 0.114131 0.709917 Dy\n0.404214 0.273350 0.290083 Dy\n0.850531 0.350531 0.201062 Dy\n0.149469 0.649469 0.798938 Dy\n0.350531 0.149469 0.500000 Dy\n0.649469 0.850531 0.500000 Dy\n0.387756 0.887756 0.500000 Dy\n0.887756 0.387756 0.500000 Dy\n0.612244 0.112244 0.500000 Dy\n0.112244 0.612244 0.500000 Dy\n0.250000 0.750000 0.500000 Dy\n0.750000 0.250000 0.500000 Dy\n0.714927 0.214927 0.141783 Ir\n0.073145 0.573145 0.858217 Ir\n0.214927 0.073145 0.500000 Ir\n0.573145 0.714927 0.500000 Ir\n0.285073 0.785073 0.858217 Ir\n0.926855 0.426855 0.141783 Ir\n0.785073 0.926855 0.500000 Ir\n0.426855 0.285073 0.500000 Ir\n0.465408 0.965408 0.807794 Ir\n0.157614 0.657614 0.192206 Ir\n0.965408 0.157614 0.500000 Ir\n0.657614 0.465408 0.500000 Ir\n0.534592 0.034592 0.192206 Ir\n0.842386 0.342386 0.807794 Ir\n0.034592 0.842386 0.500000 Ir\n0.342386 0.534592 0.500000 Ir\n0.596783 0.096783 0.693566 Ir\n0.403217 0.903217 0.306434 Ir\n0.096783 0.403217 0.500000 Ir\n0.903217 0.596783 0.500000 Ir\n0.366069 0.366069 0.000000 Ir\n0.866069 0.866069 0.000000 Ir\n0.633931 0.633931 0.000000 Ir\n0.133931 0.133931 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n0.250000 0.250000 0.000000 Ir\n0.750000 0.750000 0.000000 Ir\n",
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"elements": [
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],
"chemical_system": "Dy-Ir",
"density": 12.657757378912532,
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"volume": 1601.4153202782238,
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"formula_full": "Dy42 Ir28",
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"energy": -497.42099201,
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"spacegroup": 140
},
{
"id": "mp-559489",
"created_at": "2022-09-04T14:45:04.919360Z",
"structure_string": "K8 Zr4 Si8 O28\n1.0\n5.645163 0.000000 0.000000\n0.000000 9.707978 0.000000\n0.000000 6.487527 12.806148\nK Zr Si O\n8 4 8 28\ndirect\n0.753633 0.036974 0.571380 K\n0.243135 0.516658 0.598470 K\n0.253633 0.963026 0.928620 K\n0.746367 0.036974 0.071380 K\n0.246367 0.963026 0.428620 K\n0.756865 0.483342 0.401530 K\n0.743135 0.483342 0.901530 K\n0.256865 0.516658 0.098470 K\n0.243425 0.765156 0.229633 Zr\n0.743425 0.234844 0.270367 Zr\n0.756575 0.234844 0.770367 Zr\n0.256575 0.765156 0.729633 Zr\n0.736435 0.825386 0.370667 Si\n0.763565 0.825386 0.870667 Si\n0.236435 0.174614 0.129333 Si\n0.263565 0.174614 0.629333 Si\n0.748365 0.664403 0.613730 Si\n0.751635 0.664403 0.113730 Si\n0.251635 0.335597 0.386270 Si\n0.248365 0.335597 0.886270 Si\n0.782480 0.685579 0.492157 O\n0.003569 0.742656 0.119717 O\n0.474786 0.251741 0.862479 O\n0.250680 0.008012 0.127732 O\n0.525214 0.748259 0.137521 O\n0.496431 0.742656 0.619717 O\n0.025214 0.251741 0.362479 O\n0.249320 0.008012 0.627732 O\n0.745761 0.476975 0.185053 O\n0.282480 0.314421 0.007843 O\n0.503569 0.257344 0.380283 O\n0.974786 0.748259 0.637521 O\n0.948080 0.797748 0.303733 O\n0.254239 0.523025 0.814947 O\n0.217520 0.314421 0.507843 O\n0.754239 0.476975 0.685053 O\n0.976095 0.209027 0.164532 O\n0.051920 0.202252 0.696267 O\n0.476095 0.790973 0.335468 O\n0.749320 0.991988 0.872268 O\n0.245761 0.523025 0.314947 O\n0.750680 0.991988 0.372268 O\n0.717520 0.685579 0.992157 O\n0.023905 0.790973 0.835468 O\n0.523905 0.209027 0.664532 O\n0.551920 0.797748 0.803733 O\n0.996431 0.257344 0.880283 O\n0.448080 0.202252 0.196267 O\n",
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{
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"structure_string": "Sr2 La1 Ta3 O11\n1.0\n-1.990419 2.879002 10.912471\n1.990419 -2.879002 10.912471\n1.990419 2.879002 -10.912471\nSr La Ta O\n2 1 3 11\ndirect\n0.204840 0.204840 0.000000 Sr\n0.795160 0.795160 0.000000 Sr\n0.500000 0.000000 0.500000 La\n0.635045 0.635045 0.000000 Ta\n0.364955 0.364955 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.323057 0.559462 0.763594 O\n0.795868 0.559462 0.236406 O\n0.067888 0.305394 0.762494 O\n0.457100 0.694606 0.762494 O\n0.676943 0.440538 0.236406 O\n0.204132 0.440538 0.763594 O\n0.000000 0.000000 0.000000 O\n0.620143 0.120143 0.500000 O\n0.379857 0.879857 0.500000 O\n0.932112 0.694606 0.237506 O\n0.542900 0.305394 0.237506 O\n",
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{
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{
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"created_at": "2022-09-04T14:45:05.003130Z",
"structure_string": "Li4 Cu3 Te1 O8\n1.0\n5.125166 -3.064287 0.000000\n5.125166 3.064287 0.000000\n3.293059 0.000000 4.981260\nLi Cu Te O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Te\n0.730021 0.730021 0.730021 O\n0.230166 0.230166 0.783833 O\n0.230166 0.783833 0.230166 O\n0.269979 0.269979 0.269979 O\n0.783833 0.230166 0.230166 O\n0.769834 0.769834 0.216167 O\n0.769834 0.216167 0.769834 O\n0.216167 0.769834 0.769834 O\n",
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"formula_full": "Li4 Cu3 Te1 O8",
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{
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}