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{
"id": "mp-27845",
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"structure_string": "Ca8 Se16 O40\n1.0\n6.622488 0.000000 0.000000\n0.000000 10.366214 0.000000\n0.000000 0.000000 14.882146\nCa Se O\n8 16 40\ndirect\n0.555598 0.359664 0.593261 Ca\n0.055598 0.640336 0.906739 Ca\n0.944402 0.859664 0.406739 Ca\n0.444402 0.140336 0.093261 Ca\n0.444402 0.640336 0.406739 Ca\n0.944402 0.359664 0.093261 Ca\n0.055598 0.140336 0.593261 Ca\n0.555598 0.859664 0.906739 Ca\n0.889409 0.135942 0.270756 Se\n0.389409 0.864058 0.229244 Se\n0.610591 0.635942 0.729244 Se\n0.110591 0.364058 0.770756 Se\n0.110591 0.864058 0.729244 Se\n0.610591 0.135942 0.770756 Se\n0.389409 0.364058 0.270756 Se\n0.889409 0.635942 0.229244 Se\n0.853302 0.375226 0.417323 Se\n0.353302 0.624774 0.082677 Se\n0.646698 0.875226 0.582677 Se\n0.146698 0.124774 0.917323 Se\n0.146698 0.624774 0.582677 Se\n0.646698 0.375226 0.917323 Se\n0.353302 0.124774 0.417323 Se\n0.853302 0.875226 0.082677 Se\n0.756237 0.191774 0.180590 O\n0.256237 0.808226 0.319410 O\n0.743763 0.691774 0.819410 O\n0.243763 0.308226 0.680590 O\n0.243763 0.808226 0.819410 O\n0.743763 0.191774 0.680590 O\n0.256237 0.308226 0.180590 O\n0.756237 0.691774 0.319410 O\n0.788899 0.990376 0.293557 O\n0.288899 0.009624 0.206443 O\n0.711101 0.490376 0.706443 O\n0.211101 0.509624 0.793557 O\n0.211101 0.009624 0.706443 O\n0.711101 0.990376 0.793557 O\n0.288899 0.509624 0.293557 O\n0.898760 0.319391 0.522976 O\n0.788899 0.490376 0.206443 O\n0.252899 0.773119 0.135105 O\n0.747101 0.726881 0.635105 O\n0.247101 0.273119 0.864895 O\n0.247101 0.773119 0.635105 O\n0.747101 0.226881 0.864895 O\n0.252899 0.273119 0.364895 O\n0.752899 0.726881 0.135105 O\n0.625415 0.945398 0.062417 O\n0.125415 0.054602 0.437583 O\n0.874585 0.445398 0.937583 O\n0.374585 0.554602 0.562417 O\n0.374585 0.054602 0.937583 O\n0.874585 0.945398 0.562417 O\n0.125415 0.554602 0.062417 O\n0.625415 0.445398 0.437583 O\n0.898760 0.819391 0.977024 O\n0.398760 0.180609 0.522976 O\n0.601240 0.319391 0.022976 O\n0.101240 0.680609 0.477024 O\n0.101240 0.180609 0.022976 O\n0.601240 0.819391 0.477024 O\n0.398760 0.680609 0.977024 O\n0.752899 0.226881 0.364895 O\n",
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"volume": 1021.6612251423307,
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"formula_full": "Ca8 Se16 O40",
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"spacegroup": 61
},
{
"id": "mp-7108",
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"structure_string": "Tm1 Si2 Pt2\n1.0\n-2.089987 2.089987 4.897576\n2.089987 -2.089987 4.897576\n2.089987 2.089987 -4.897576\nTm Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.617264 0.617264 0.000000 Si\n0.382736 0.382736 0.000000 Si\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n",
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"formula_full": "Tm1 Si2 Pt2",
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{
"id": "mp-1079842",
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"structure_string": "Hf3 Ga3 Rh3\n1.0\n3.633331 -6.293114 0.000000\n3.633331 6.293114 0.000000\n0.000000 0.000000 3.313770\nHf Ga Rh\n3 3 3\ndirect\n0.395661 0.000000 0.500000 Hf\n0.000000 0.395661 0.500000 Hf\n0.604339 0.604339 0.500000 Hf\n0.729370 0.000000 0.000000 Ga\n0.000000 0.729370 0.000000 Ga\n0.270630 0.270630 0.000000 Ga\n0.333333 0.666667 0.000000 Rh\n0.666667 0.333333 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
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"formula_full": "Hf3 Ga3 Rh3",
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{
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"structure_string": "Mn1 Ga2 Co1\n1.0\n0.000000 2.912519 2.912519\n2.912519 0.000000 2.912519\n2.912519 2.912519 0.000000\nMn Ga Co\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Ga\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Co\n",
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"density": 8.512900312991903,
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{
"id": "mp-616565",
"created_at": "2022-09-04T14:39:28.804775Z",
"structure_string": "Rb8 Cr16 O52\n1.0\n7.796201 0.000000 0.000000\n0.000000 9.612127 0.000000\n0.000000 0.608560 17.845622\nRb Cr O\n8 16 52\ndirect\n0.665254 0.821847 0.930848 Rb\n0.334746 0.178153 0.069152 Rb\n0.358923 0.184004 0.575235 Rb\n0.641077 0.815996 0.424765 Rb\n0.165254 0.678153 0.069152 Rb\n0.858923 0.315996 0.424765 Rb\n0.834746 0.321847 0.930848 Rb\n0.141077 0.684004 0.575235 Rb\n0.138261 0.319237 0.751221 Cr\n0.861739 0.680763 0.248779 Cr\n0.315414 0.440430 0.911766 Cr\n0.361739 0.819237 0.751221 Cr\n0.638261 0.180763 0.248779 Cr\n0.313755 0.460346 0.417353 Cr\n0.813755 0.039654 0.582647 Cr\n0.688657 0.592397 0.754010 Cr\n0.188657 0.907603 0.245990 Cr\n0.811343 0.092397 0.754010 Cr\n0.815414 0.059570 0.088234 Cr\n0.186245 0.960346 0.417353 Cr\n0.311343 0.407603 0.245990 Cr\n0.684586 0.559570 0.088234 Cr\n0.184586 0.940430 0.911766 Cr\n0.686245 0.539654 0.582647 Cr\n0.185852 0.424554 0.983561 O\n0.574556 0.751710 0.762301 O\n0.595500 0.406043 0.089615 O\n0.823181 0.579363 0.822232 O\n0.925444 0.251710 0.762301 O\n0.904500 0.906043 0.089615 O\n0.851162 0.873309 0.587096 O\n0.992035 0.127332 0.576853 O\n0.057251 0.035688 0.240928 O\n0.310478 0.921934 0.488734 O\n0.960577 0.180575 0.080841 O\n0.460577 0.319425 0.919159 O\n0.074556 0.748290 0.237699 O\n0.676819 0.079363 0.822232 O\n0.148838 0.126691 0.412904 O\n0.314148 0.924554 0.983561 O\n0.176819 0.420637 0.177768 O\n0.557251 0.464312 0.759072 O\n0.728647 0.806819 0.255050 O\n0.404500 0.593957 0.910385 O\n0.228647 0.693181 0.744950 O\n0.771353 0.306819 0.255050 O\n0.317191 0.918222 0.827630 O\n0.189522 0.421934 0.488734 O\n0.685852 0.075446 0.016439 O\n0.425444 0.248290 0.237699 O\n0.810478 0.578066 0.511266 O\n0.271353 0.193181 0.744950 O\n0.798752 0.587833 0.669552 O\n0.007965 0.872668 0.423147 O\n0.682809 0.081778 0.172370 O\n0.492035 0.372668 0.423147 O\n0.852462 0.588614 0.325570 O\n0.942749 0.964312 0.759072 O\n0.147538 0.411386 0.674430 O\n0.182809 0.418222 0.827630 O\n0.817191 0.581778 0.172370 O\n0.352462 0.911386 0.674430 O\n0.323181 0.920637 0.177768 O\n0.647538 0.088614 0.325570 O\n0.442749 0.535688 0.240928 O\n0.648838 0.373309 0.587096 O\n0.351162 0.626691 0.412904 O\n0.507965 0.627332 0.576853 O\n0.039423 0.819425 0.919159 O\n0.539423 0.680575 0.080841 O\n0.095500 0.093957 0.910385 O\n0.298752 0.912167 0.330448 O\n0.701248 0.087833 0.669552 O\n0.689522 0.078066 0.511266 O\n0.814148 0.575446 0.016439 O\n0.201248 0.412167 0.330448 O\n",
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],
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"volume": 1337.3165443235177,
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"formula_full": "Rb8 Cr16 O52",
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{
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"structure_string": "Ce6 Cu2 Sn2 Se14\n1.0\n5.309394 -9.196140 0.000000\n5.309394 9.196140 0.000000\n0.000000 0.000000 6.368374\nCe Cu Sn Se\n6 2 2 14\ndirect\n0.137031 0.357692 0.754122 Ce\n0.779340 0.137031 0.254122 Ce\n0.357692 0.220660 0.254122 Ce\n0.642308 0.779340 0.754122 Ce\n0.220660 0.862969 0.754122 Ce\n0.862969 0.642308 0.254122 Ce\n0.000000 0.000000 0.713839 Cu\n0.000000 0.000000 0.213839 Cu\n0.333333 0.666667 0.330952 Sn\n0.666667 0.333333 0.830952 Sn\n0.333333 0.666667 0.928089 Se\n0.666667 0.333333 0.428089 Se\n0.843916 0.099988 0.728530 Se\n0.743928 0.843916 0.228530 Se\n0.099988 0.256072 0.228530 Se\n0.900012 0.743928 0.728530 Se\n0.256072 0.156084 0.728530 Se\n0.156084 0.900012 0.228530 Se\n0.488812 0.919524 0.506621 Se\n0.569288 0.488812 0.006621 Se\n0.919524 0.430712 0.006621 Se\n0.080476 0.569288 0.506621 Se\n0.430712 0.511188 0.506621 Se\n0.511188 0.080476 0.006621 Se\n",
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{
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{
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"created_at": "2022-09-04T14:39:25.269731Z",
"structure_string": "In32 Sn8 S32\n1.0\n12.641479 0.000000 0.000000\n0.000000 12.641479 0.000000\n0.000000 0.000000 12.641479\nIn Sn S\n32 8 32\ndirect\n0.768793 0.025897 0.432668 In\n0.525897 0.432668 0.731207 In\n0.231207 0.974103 0.567332 In\n0.229839 0.729839 0.770161 In\n0.567332 0.268793 0.474103 In\n0.768793 0.474103 0.932668 In\n0.229839 0.770161 0.270161 In\n0.432668 0.768793 0.025897 In\n0.932668 0.768793 0.474103 In\n0.474103 0.567332 0.268793 In\n0.268793 0.025897 0.067332 In\n0.932668 0.731207 0.974103 In\n0.770161 0.270161 0.229839 In\n0.025897 0.432668 0.768793 In\n0.567332 0.231207 0.974103 In\n0.268793 0.474103 0.567332 In\n0.731207 0.525897 0.432668 In\n0.729839 0.729839 0.729839 In\n0.231207 0.525897 0.067332 In\n0.025897 0.067332 0.268793 In\n0.525897 0.067332 0.231207 In\n0.974103 0.932668 0.731207 In\n0.270161 0.229839 0.770161 In\n0.432668 0.731207 0.525897 In\n0.729839 0.770161 0.229839 In\n0.474103 0.932668 0.768793 In\n0.731207 0.974103 0.932668 In\n0.770161 0.229839 0.729839 In\n0.067332 0.231207 0.525897 In\n0.974103 0.567332 0.231207 In\n0.067332 0.268793 0.025897 In\n0.270161 0.270161 0.270161 In\n0.600400 0.899600 0.100400 Sn\n0.600400 0.600400 0.600400 Sn\n0.399600 0.100400 0.899600 Sn\n0.899600 0.100400 0.600400 Sn\n0.899600 0.399600 0.100400 Sn\n0.100400 0.899600 0.399600 Sn\n0.100400 0.600400 0.899600 Sn\n0.399600 0.399600 0.399600 Sn\n0.074214 0.256000 0.324356 S\n0.425786 0.756000 0.324356 S\n0.756000 0.175644 0.925786 S\n0.256000 0.324356 0.074214 S\n0.925786 0.756000 0.175644 S\n0.575091 0.424909 0.924909 S\n0.744000 0.824356 0.425786 S\n0.925786 0.744000 0.675644 S\n0.675644 0.925786 0.744000 S\n0.425786 0.744000 0.824356 S\n0.175644 0.925786 0.756000 S\n0.574214 0.256000 0.175644 S\n0.074214 0.244000 0.824356 S\n0.756000 0.324356 0.425786 S\n0.824356 0.074214 0.244000 S\n0.075091 0.424909 0.575091 S\n0.175644 0.574214 0.256000 S\n0.824356 0.425786 0.744000 S\n0.575091 0.075091 0.424909 S\n0.075091 0.075091 0.075091 S\n0.256000 0.175644 0.574214 S\n0.675644 0.574214 0.244000 S\n0.424909 0.575091 0.075091 S\n0.244000 0.675644 0.574214 S\n0.744000 0.675644 0.925786 S\n0.324356 0.425786 0.756000 S\n0.324356 0.074214 0.256000 S\n0.244000 0.824356 0.074214 S\n0.424909 0.924909 0.575091 S\n0.924909 0.924909 0.924909 S\n0.574214 0.244000 0.675644 S\n0.924909 0.575091 0.424909 S\n",
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{
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}