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{
"id": "mp-9517",
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{
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"structure_string": "Ba12 P24 N48\n1.0\n10.341605 0.000000 0.000000\n0.000000 10.341605 0.000000\n0.000000 0.000000 10.341605\nBa P N\n12 24 48\ndirect\n0.367700 0.132300 0.867700 Ba\n0.132300 0.867700 0.367700 Ba\n0.867700 0.367700 0.132300 Ba\n0.632300 0.632300 0.632300 Ba\n0.632300 0.867700 0.132300 Ba\n0.867700 0.132300 0.632300 Ba\n0.132300 0.632300 0.867700 Ba\n0.367700 0.367700 0.367700 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.684398 0.333339 0.392552 P\n0.184398 0.166661 0.607448 P\n0.315602 0.833339 0.107448 P\n0.166661 0.607448 0.184398 P\n0.107448 0.315602 0.833339 P\n0.607448 0.184398 0.166661 P\n0.333339 0.392552 0.684398 P\n0.392552 0.684398 0.333339 P\n0.833339 0.107448 0.315602 P\n0.666661 0.892552 0.815602 P\n0.892552 0.815602 0.666661 P\n0.815602 0.666661 0.892552 P\n0.315602 0.666661 0.607448 P\n0.815602 0.833339 0.392552 P\n0.684398 0.166661 0.892552 P\n0.833339 0.392552 0.815602 P\n0.892552 0.684398 0.166661 P\n0.392552 0.815602 0.833339 P\n0.666661 0.607448 0.315602 P\n0.607448 0.315602 0.666661 P\n0.166661 0.892552 0.684398 P\n0.333339 0.107448 0.184398 P\n0.107448 0.184398 0.333339 P\n0.184398 0.333339 0.107448 P\n0.719636 0.488603 0.408663 N\n0.219636 0.011397 0.591337 N\n0.280364 0.988603 0.091337 N\n0.011397 0.591337 0.219636 N\n0.091337 0.280364 0.988603 N\n0.591337 0.219636 0.011397 N\n0.488603 0.408663 0.719636 N\n0.408663 0.719636 0.488603 N\n0.988603 0.091337 0.280364 N\n0.511397 0.908663 0.780364 N\n0.908663 0.780364 0.511397 N\n0.780364 0.511397 0.908663 N\n0.280364 0.511397 0.591337 N\n0.780364 0.988603 0.408663 N\n0.719636 0.011397 0.908663 N\n0.988603 0.408663 0.780364 N\n0.908663 0.719636 0.011397 N\n0.408663 0.780364 0.988603 N\n0.511397 0.591337 0.280364 N\n0.591337 0.280364 0.511397 N\n0.180660 0.750916 0.610669 N\n0.011397 0.908663 0.719636 N\n0.091337 0.219636 0.488603 N\n0.219636 0.488603 0.091337 N\n0.819340 0.249084 0.389331 N\n0.319340 0.250916 0.610669 N\n0.180660 0.749084 0.110669 N\n0.250916 0.610669 0.319340 N\n0.110669 0.180660 0.749084 N\n0.610669 0.319340 0.250916 N\n0.249084 0.389331 0.819340 N\n0.389331 0.819340 0.249084 N\n0.749084 0.110669 0.180660 N\n0.750916 0.889331 0.680660 N\n0.889331 0.680660 0.750916 N\n0.680660 0.750916 0.889331 N\n0.319340 0.249084 0.110669 N\n0.110669 0.319340 0.249084 N\n0.249084 0.110669 0.319340 N\n0.250916 0.889331 0.819340 N\n0.610669 0.180660 0.750916 N\n0.750916 0.610669 0.180660 N\n0.389331 0.680660 0.749084 N\n0.889331 0.819340 0.250916 N\n0.749084 0.389331 0.680660 N\n0.819340 0.250916 0.889331 N\n0.680660 0.749084 0.389331 N\n0.488603 0.091337 0.219636 N\n",
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"spacegroup": 205
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{
"id": "mp-1173456",
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"structure_string": "Ni1 Br2\n1.0\n9.666508 -7.855262 0.000000\n9.666508 7.855262 0.000000\n3.283111 0.000000 12.015311\nNi Br\n1 2\ndirect\n0.500000 0.500000 0.500000 Ni\n0.584843 0.584843 0.584843 Br\n0.415157 0.415157 0.415157 Br\n",
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{
"id": "mp-557154",
"created_at": "2022-09-04T14:39:49.335860Z",
"structure_string": "Na16 Ga16 O32\n1.0\n5.398047 0.000000 0.000000\n0.000000 10.782527 0.000000\n0.000000 0.000000 14.909757\nNa Ga O\n16 16 32\ndirect\n0.280149 0.484222 0.436939 Na\n0.185376 0.726842 0.810456 Na\n0.219851 0.515778 0.936939 Na\n0.185376 0.773158 0.310456 Na\n0.280149 0.015778 0.936939 Na\n0.814624 0.273158 0.189544 Na\n0.780149 0.015778 0.563061 Na\n0.719851 0.515778 0.563061 Na\n0.780149 0.484222 0.063061 Na\n0.314624 0.273158 0.310456 Na\n0.719851 0.984222 0.063061 Na\n0.814624 0.226842 0.689544 Na\n0.685376 0.726842 0.689544 Na\n0.219851 0.984222 0.436939 Na\n0.685376 0.773158 0.189544 Na\n0.314624 0.226842 0.810456 Na\n0.195758 0.722603 0.562091 Ga\n0.195758 0.777397 0.062091 Ga\n0.803309 0.524590 0.312897 Ga\n0.695758 0.777397 0.437909 Ga\n0.696691 0.024590 0.312897 Ga\n0.196691 0.024590 0.187103 Ga\n0.695758 0.722603 0.937909 Ga\n0.804242 0.277397 0.437909 Ga\n0.696691 0.475410 0.812897 Ga\n0.803309 0.975410 0.812897 Ga\n0.196691 0.475410 0.687103 Ga\n0.303309 0.524590 0.187103 Ga\n0.304242 0.277397 0.062091 Ga\n0.303309 0.975410 0.687103 Ga\n0.304242 0.222603 0.562091 Ga\n0.804242 0.222603 0.937909 Ga\n0.276880 0.804680 0.668319 O\n0.133428 0.020533 0.791074 O\n0.366572 0.520533 0.791074 O\n0.866572 0.520533 0.708926 O\n0.792990 0.942836 0.417649 O\n0.633428 0.479467 0.208926 O\n0.207010 0.442836 0.082351 O\n0.352100 0.727729 0.956423 O\n0.792990 0.557164 0.917649 O\n0.366572 0.979467 0.291074 O\n0.852100 0.772271 0.043577 O\n0.647900 0.272271 0.043577 O\n0.647900 0.227729 0.543577 O\n0.223120 0.195320 0.168319 O\n0.707010 0.057164 0.917649 O\n0.707010 0.442836 0.417649 O\n0.852100 0.727729 0.543577 O\n0.633428 0.020533 0.708926 O\n0.276880 0.695320 0.168319 O\n0.776880 0.804680 0.831681 O\n0.723120 0.195320 0.331681 O\n0.207010 0.057164 0.582351 O\n0.352100 0.772271 0.456423 O\n0.147900 0.272271 0.456423 O\n0.292990 0.942836 0.082351 O\n0.147900 0.227729 0.956423 O\n0.133428 0.479467 0.291074 O\n0.776880 0.695320 0.331681 O\n0.866572 0.979467 0.208926 O\n0.723120 0.304680 0.831681 O\n0.223120 0.304680 0.668319 O\n0.292990 0.557164 0.582351 O\n",
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"density": 3.8181065422167144,
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"volume": 867.8162562795374,
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"formula_full": "Na16 Ga16 O32",
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"spacegroup": 61
},
{
"id": "mp-1517628",
"created_at": "2022-09-04T14:39:49.344371Z",
"structure_string": "Ba1 Ca1 Ce1 Zr1 O6\n1.0\n0.000000 -4.326130 -4.326130\n4.326130 -0.000000 -4.326130\n4.326130 -4.326130 0.000000\nBa Ca Ce Zr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n-0.000000 -0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Zr\n0.743289 0.256711 0.256711 O\n0.256711 0.743289 0.743289 O\n0.743289 0.256711 0.743289 O\n0.256711 0.743289 0.256711 O\n0.743289 0.743289 0.256711 O\n0.256711 0.256711 0.743289 O\n",
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"formula_full": "Ba1 Ca1 Ce1 Zr1 O6",
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{
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"created_at": "2022-09-04T14:39:48.882230Z",
"structure_string": "K8 Mn8 P8 O28 F8\n1.0\n6.993335 0.000000 0.000000\n0.000000 10.811347 0.000000\n0.000000 0.000000 11.465701\nK Mn P O F\n8 8 8 28 8\ndirect\n0.500063 0.563813 0.173258 K\n0.000063 0.436187 0.326742 K\n0.500063 0.063813 0.826742 K\n0.499937 0.436187 0.826742 K\n0.000063 0.936187 0.673258 K\n0.999937 0.563813 0.673258 K\n0.999937 0.063813 0.326742 K\n0.499937 0.936187 0.173258 K\n0.500000 0.250000 0.334495 Mn\n0.500000 0.750000 0.665505 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.250000 0.834495 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.750000 0.165505 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.784237 0.748618 0.421742 P\n0.215763 0.251382 0.578258 P\n0.284237 0.251382 0.078258 P\n0.715763 0.248618 0.078258 P\n0.715763 0.748618 0.921742 P\n0.784237 0.248618 0.578258 P\n0.284237 0.751382 0.921742 P\n0.215763 0.751382 0.421742 P\n0.000000 0.750000 0.480349 O\n0.775934 0.112891 0.084019 O\n0.202472 0.689669 0.301723 O\n0.674746 0.326672 0.487105 O\n0.702472 0.310331 0.198277 O\n0.825254 0.826672 0.012895 O\n0.724066 0.112891 0.584019 O\n0.674746 0.826672 0.512895 O\n0.724066 0.612891 0.415981 O\n0.500000 0.750000 0.980349 O\n0.325254 0.673328 0.512895 O\n0.275934 0.887109 0.415981 O\n0.224066 0.387109 0.084019 O\n0.174746 0.673328 0.012895 O\n0.325254 0.173328 0.487105 O\n0.702472 0.810331 0.801723 O\n0.797528 0.310331 0.698277 O\n0.000000 0.250000 0.519651 O\n0.297528 0.189669 0.198277 O\n0.297528 0.689669 0.801723 O\n0.275934 0.387109 0.584019 O\n0.202472 0.189669 0.698277 O\n0.825254 0.326672 0.987105 O\n0.500000 0.250000 0.019651 O\n0.797528 0.810331 0.301723 O\n0.775934 0.612891 0.915981 O\n0.224066 0.887109 0.915981 O\n0.174746 0.173328 0.987105 O\n0.116600 0.928919 0.156427 F\n0.383400 0.928919 0.656427 F\n0.383400 0.428919 0.343573 F\n0.883400 0.071081 0.843573 F\n0.116600 0.428919 0.843573 F\n0.616600 0.071081 0.343573 F\n0.616600 0.571081 0.656427 F\n0.883400 0.571081 0.156427 F\n",
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{
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"structure_string": "K3 Al1 Br6\n1.0\n0.000000 5.632286 5.632286\n5.632286 0.000000 5.632286\n5.632286 5.632286 0.000000\nK Al Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Al\n0.776278 0.223722 0.223722 Br\n0.223722 0.223722 0.776278 Br\n0.223722 0.776278 0.776278 Br\n0.223722 0.776278 0.223722 Br\n0.776278 0.223722 0.776278 Br\n0.776278 0.776278 0.223722 Br\n",
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{
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"structure_string": "La4 Cu4 S8\n1.0\n7.317864 0.000000 0.000000\n0.000000 6.605574 0.000000\n0.000000 0.953730 6.880167\nLa Cu S\n4 4 8\ndirect\n0.947658 0.810228 0.799462 La\n0.447658 0.189772 0.700538 La\n0.052342 0.189772 0.200538 La\n0.552342 0.810228 0.299462 La\n0.666132 0.427971 0.043505 Cu\n0.333868 0.572029 0.956495 Cu\n0.166132 0.572029 0.456495 Cu\n0.833868 0.427971 0.543505 Cu\n0.726876 0.090264 0.000732 S\n0.226876 0.909736 0.499268 S\n0.273124 0.909736 0.999268 S\n0.773124 0.090264 0.500732 S\n0.116963 0.413279 0.778365 S\n0.383037 0.413279 0.278365 S\n0.883037 0.586721 0.221635 S\n0.616963 0.586721 0.721635 S\n",
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{
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