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{
"id": "mp-1385949",
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{
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"formula_full": "Hf4 O12 F16",
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{
"id": "mp-758622",
"created_at": "2022-09-04T14:42:42.742014Z",
"structure_string": "Li6 Ti2 Fe6 O16\n1.0\n5.619396 0.000000 0.000000\n0.008106 6.608352 0.000000\n0.001190 0.012776 10.259946\nLi Ti Fe O\n6 2 6 16\ndirect\n0.915380 0.618337 0.505722 Li\n0.914774 0.616511 0.001425 Li\n0.581150 0.129569 0.754025 Li\n0.426173 0.877575 0.501114 Li\n0.427019 0.876330 0.005210 Li\n0.089733 0.373255 0.254598 Li\n0.081020 0.874347 0.750837 Ti\n0.083900 0.875376 0.250427 Ti\n0.912088 0.132115 0.502337 Fe\n0.912741 0.132243 0.001162 Fe\n0.583023 0.622383 0.750457 Fe\n0.581356 0.622659 0.250382 Fe\n0.414516 0.372979 0.500828 Fe\n0.415377 0.372170 0.001654 Fe\n0.927466 0.093179 0.815633 O\n0.958767 0.105692 0.317484 O\n0.903988 0.661611 0.807648 O\n0.910225 0.648892 0.302954 O\n0.572891 0.615111 0.563757 O\n0.572260 0.614499 0.063723 O\n0.587880 0.134013 0.556254 O\n0.587538 0.130952 0.039001 O\n0.455062 0.385099 0.817198 O\n0.421131 0.398530 0.315795 O\n0.397393 0.859062 0.803360 O\n0.387803 0.844766 0.307340 O\n0.083784 0.367207 0.539139 O\n0.086340 0.364598 0.056597 O\n0.067932 0.888054 0.569685 O\n0.072737 0.889370 0.069234 O\n",
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{
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"structure_string": "Zr2 Au1\n1.0\n-1.654665 1.654665 5.878272\n1.654665 -1.654665 5.878272\n1.654665 1.654665 -5.878272\nZr Au\n2 1\ndirect\n0.660575 0.660575 0.000000 Zr\n0.339425 0.339425 0.000000 Zr\n0.000000 0.000000 0.000000 Au\n",
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{
"id": "mp-1246523",
"created_at": "2022-09-04T14:42:42.814400Z",
"structure_string": "Ga6 Sn6 N10\n1.0\n5.986932 0.086055 0.325791\n-0.592447 6.898080 0.290166\n-1.730944 -2.454030 8.348561\nGa Sn N\n6 6 10\ndirect\n0.896243 0.304093 0.962395 Ga\n0.103757 0.695907 0.037605 Ga\n0.691169 0.993554 0.610895 Ga\n0.308831 0.006446 0.389105 Ga\n0.136539 0.915810 0.727478 Ga\n0.863461 0.084190 0.272522 Ga\n0.728460 0.498214 0.653723 Sn\n0.271540 0.501786 0.346277 Sn\n0.612121 0.830383 0.889581 Sn\n0.387879 0.169617 0.110419 Sn\n0.784416 0.674550 0.329032 Sn\n0.215584 0.325450 0.670968 Sn\n0.947304 0.152303 0.757790 N\n0.052696 0.847697 0.242210 N\n0.883350 0.751280 0.584955 N\n0.116650 0.248720 0.415045 N\n0.805263 0.566245 0.919597 N\n0.194737 0.433755 0.080403 N\n0.366230 0.031738 0.623554 N\n0.633770 0.968262 0.376446 N\n0.266943 0.877939 0.937106 N\n0.733057 0.122061 0.062894 N\n",
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"formula_full": "Ga6 Sn6 N10",
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{
"id": "mp-753211",
"created_at": "2022-09-04T14:42:42.827851Z",
"structure_string": "Fe1 Cu1 S2\n1.0\n1.902871 -3.295869 0.000000\n1.902871 3.295869 0.000000\n0.000000 0.000000 6.253141\nFe Cu S\n1 1 2\ndirect\n0.666667 0.333333 0.632019 Fe\n0.000000 0.000000 0.356434 Cu\n0.666667 0.333333 0.268641 S\n0.000000 0.000000 0.742906 S\n",
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"volume": 78.43456752499516,
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{
"id": "mp-1213597",
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"structure_string": "Dy6 Cu40 Sb22\n1.0\n0.000000 8.445786 8.445786\n8.445786 0.000000 8.445786\n8.445786 8.445786 0.000000\nDy Cu Sb\n6 40 22\ndirect\n0.491238 0.008762 0.008762 Dy\n0.008762 0.491238 0.491238 Dy\n0.008762 0.491238 0.008762 Dy\n0.491238 0.008762 0.491238 Dy\n0.008762 0.008762 0.491238 Dy\n0.491238 0.491238 0.008762 Dy\n0.250963 0.250963 0.866954 Cu\n0.250963 0.250963 0.631120 Cu\n0.866954 0.631120 0.250963 Cu\n0.866954 0.250963 0.250963 Cu\n0.631120 0.866954 0.250963 Cu\n0.631120 0.250963 0.250963 Cu\n0.250963 0.866954 0.631120 Cu\n0.250963 0.631120 0.866954 Cu\n0.250963 0.866954 0.250963 Cu\n0.631120 0.250963 0.866954 Cu\n0.866954 0.250963 0.631120 Cu\n0.250963 0.631120 0.250963 Cu\n0.698616 0.698616 0.698616 Cu\n0.698616 0.698616 0.904152 Cu\n0.698616 0.904152 0.698616 Cu\n0.904152 0.698616 0.698616 Cu\n0.503509 0.503509 0.725233 Cu\n0.503509 0.503509 0.267749 Cu\n0.725233 0.267749 0.503509 Cu\n0.725233 0.503509 0.503509 Cu\n0.267749 0.725233 0.503509 Cu\n0.267749 0.503509 0.503509 Cu\n0.503509 0.725233 0.267749 Cu\n0.503509 0.267749 0.725233 Cu\n0.503509 0.725233 0.503509 Cu\n0.267749 0.503509 0.725233 Cu\n0.725233 0.503509 0.267749 Cu\n0.503509 0.267749 0.503509 Cu\n0.996815 0.996815 0.232574 Cu\n0.996815 0.996815 0.773797 Cu\n0.232574 0.773797 0.996815 Cu\n0.232574 0.996815 0.996815 Cu\n0.773797 0.232574 0.996815 Cu\n0.773797 0.996815 0.996815 Cu\n0.996815 0.232574 0.773797 Cu\n0.996815 0.773797 0.232574 Cu\n0.996815 0.232574 0.996815 Cu\n0.773797 0.996815 0.232574 Cu\n0.232574 0.996815 0.773797 Cu\n0.996815 0.773797 0.996815 Cu\n0.750691 0.750691 0.436381 Sb\n0.750691 0.750691 0.062237 Sb\n0.436381 0.062237 0.750691 Sb\n0.436381 0.750691 0.750691 Sb\n0.062237 0.436381 0.750691 Sb\n0.062237 0.750691 0.750691 Sb\n0.750691 0.436381 0.062237 Sb\n0.750691 0.062237 0.436381 Sb\n0.750691 0.436381 0.750691 Sb\n0.062237 0.750691 0.436381 Sb\n0.436381 0.750691 0.062237 Sb\n0.750691 0.062237 0.750691 Sb\n0.148090 0.148090 0.148090 Sb\n0.148090 0.148090 0.555730 Sb\n0.148090 0.555730 0.148090 Sb\n0.555730 0.148090 0.148090 Sb\n0.000000 0.000000 0.000000 Sb\n0.352065 0.352065 0.352065 Sb\n0.352065 0.352065 0.943806 Sb\n0.352065 0.943806 0.352065 Sb\n0.943806 0.352065 0.352065 Sb\n0.500000 0.500000 0.500000 Sb\n",
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{
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"structure_string": "Pr2 Si2 Ni2\n1.0\n-2.082794 2.082794 7.007551\n2.082794 -2.082794 7.007551\n2.082794 2.082794 -7.007551\nPr Si Ni\n2 2 2\ndirect\n0.580058 0.580058 0.000000 Pr\n0.330058 0.830058 0.500000 Pr\n0.999026 0.999026 0.000000 Si\n0.749026 0.249026 0.500000 Si\n0.167916 0.167916 0.000000 Ni\n0.917916 0.417916 0.500000 Ni\n",
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{
"id": "mp-1223321",
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"structure_string": "K4 Ta4 Si8 O28\n1.0\n8.890843 0.000000 0.000000\n0.000000 8.890843 0.000000\n0.000000 0.000000 7.999794\nK Ta Si O\n4 4 8 28\ndirect\n0.677720 0.177720 0.000000 K\n0.322280 0.822280 0.000000 K\n0.177720 0.322280 0.000000 K\n0.822280 0.677720 0.000000 K\n0.000000 0.000000 0.751135 Ta\n0.500000 0.500000 0.751135 Ta\n0.000000 0.000000 0.248865 Ta\n0.500000 0.500000 0.248865 Ta\n0.376576 0.123424 0.299895 Si\n0.623424 0.876576 0.299895 Si\n0.876576 0.376576 0.299895 Si\n0.123424 0.623424 0.299895 Si\n0.623424 0.876576 0.700105 Si\n0.376576 0.123424 0.700105 Si\n0.123424 0.623424 0.700105 Si\n0.876576 0.376576 0.700105 Si\n0.211542 0.076337 0.766953 O\n0.788458 0.923663 0.766953 O\n0.711542 0.423663 0.766953 O\n0.288458 0.576337 0.766953 O\n0.923663 0.211542 0.766953 O\n0.076337 0.788458 0.766953 O\n0.576337 0.711542 0.766953 O\n0.423663 0.288458 0.766953 O\n0.788458 0.923663 0.233047 O\n0.211542 0.076337 0.233047 O\n0.288458 0.576337 0.233047 O\n0.711542 0.423663 0.233047 O\n0.076337 0.788458 0.233047 O\n0.923663 0.211542 0.233047 O\n0.423663 0.288458 0.233047 O\n0.576337 0.711542 0.233047 O\n0.382343 0.117657 0.500000 O\n0.617657 0.882343 0.500000 O\n0.882343 0.382343 0.500000 O\n0.117657 0.617657 0.500000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.773496 O\n0.000000 0.500000 0.773496 O\n0.500000 0.000000 0.226504 O\n0.000000 0.500000 0.226504 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Mg14 Ti1 Ni1 O16\n1.0\n8.582731 0.000000 0.000000\n0.000000 8.582731 0.000000\n0.000000 0.000000 4.225294\nMg Ti Ni O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.245194 0.500000 Mg\n0.000000 0.754806 0.500000 Mg\n0.500000 0.244359 0.500000 Mg\n0.500000 0.755641 0.500000 Mg\n0.245194 0.000000 0.500000 Mg\n0.244359 0.500000 0.500000 Mg\n0.754806 0.000000 0.500000 Mg\n0.755641 0.500000 0.500000 Mg\n0.242100 0.242100 0.000000 Mg\n0.242100 0.757900 0.000000 Mg\n0.757900 0.242100 0.000000 Mg\n0.757900 0.757900 0.000000 Mg\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ni\n0.267153 0.000000 0.000000 O\n0.258663 0.500000 0.000000 O\n0.732847 0.000000 0.000000 O\n0.741337 0.500000 0.000000 O\n0.251058 0.251058 0.500000 O\n0.251058 0.748942 0.500000 O\n0.748942 0.251058 0.500000 O\n0.748942 0.748942 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.267153 0.000000 O\n0.000000 0.732847 0.000000 O\n0.500000 0.258663 0.000000 O\n0.500000 0.741337 0.000000 O\n",
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"formula_full": "Mg14 Ti1 Ni1 O16",
"formula_reduced": "Mg14TiNiO16",
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{
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"structure_string": "Cs2 Fe2 S4\n1.0\n-2.711744 3.554114 5.998210\n2.711744 -3.554114 5.998210\n2.711744 3.554114 -5.998210\nCs Fe S\n2 2 4\ndirect\n0.327777 0.827777 0.500000 Cs\n0.672223 0.172223 0.500000 Cs\n0.000000 0.746648 0.746648 Fe\n0.000000 0.253352 0.253352 Fe\n0.242872 0.500000 0.742872 S\n0.757128 0.500000 0.257128 S\n0.141937 0.141937 0.000000 S\n0.858063 0.858063 0.000000 S\n",
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"density": 3.631889714940572,
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"formula_full": "Cs2 Fe2 S4",
"formula_reduced": "CsFeS2",
"formula_anonymous": "ABC2",
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},
{
"id": "mp-772702",
"created_at": "2022-09-04T14:42:40.221649Z",
"structure_string": "Li6 Fe3 Co3 O16\n1.0\n5.720942 0.000000 0.000000\n-2.838187 5.000782 0.000000\n-0.052688 -0.101471 9.837317\nLi Fe Co O\n6 3 3 16\ndirect\n0.334763 0.672024 0.498379 Li\n0.328758 0.661728 0.111085 Li\n0.015251 0.012288 0.999753 Li\n0.012661 0.007060 0.501306 Li\n0.666881 0.332545 0.000358 Li\n0.661530 0.327996 0.610266 Li\n0.662902 0.830039 0.785173 Fe\n0.829365 0.167713 0.285470 Fe\n0.829467 0.662401 0.284256 Fe\n0.166992 0.333858 0.786276 Co\n0.170154 0.830953 0.784094 Co\n0.335672 0.167777 0.285576 Co\n0.157348 0.311022 0.387319 O\n0.028295 0.511913 0.684483 O\n0.309335 0.658530 0.894159 O\n0.020953 0.006113 0.683675 O\n0.006398 0.020518 0.182985 O\n0.160574 0.850615 0.384298 O\n0.476063 0.513487 0.680182 O\n0.472438 0.962493 0.680202 O\n0.314683 0.157726 0.884830 O\n0.691650 0.850214 0.389315 O\n0.512469 0.030501 0.180167 O\n0.508458 0.476635 0.181933 O\n0.660374 0.312448 0.396118 O\n0.849503 0.158154 0.884870 O\n0.964583 0.477242 0.178583 O\n0.852479 0.695705 0.887047 O\n",
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"formula_full": "Li6 Fe3 Co3 O16",
"formula_reduced": "Li6Fe3Co3O16",
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"updated_at": "2021-11-28T01:35:50.124000Z",
"spacegroup": 1
}
]
}