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{
"id": "mp-1223119",
"created_at": "2022-09-04T14:46:00.419928Z",
"structure_string": "La6 Si2 N6 O4\n1.0\n-6.826831 0.060307 0.000000\n-0.060307 6.826831 0.000000\n-3.443570 3.443570 -5.588779\nLa Si N O\n6 2 6 4\ndirect\n0.322695 0.177305 0.000000 La\n0.669019 0.830981 0.000000 La\n0.181174 0.677774 0.000000 La\n0.822226 0.318826 0.000000 La\n0.243850 0.256150 0.500000 La\n0.743850 0.756150 0.500000 La\n0.751449 0.244128 0.504423 Si\n0.255872 0.748551 0.495577 Si\n0.990448 0.207851 0.301700 N\n0.489696 0.989177 0.302772 N\n0.208051 0.707532 0.302772 N\n0.292149 0.509552 0.698300 N\n0.510823 0.010304 0.697228 N\n0.792468 0.291949 0.697228 N\n0.508487 0.507579 0.000000 O\n0.992421 0.991513 0.000000 O\n0.709476 0.484154 0.306370 O\n0.015846 0.790524 0.693630 O\n",
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{
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"elements": [
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],
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"density": 3.285307612627941,
"density_atomic": 0.05339298256840475,
"volume": 524.4134838155487,
"volume_molar": 11.278899342782918,
"formula_full": "Al8 Zn3 Cd1 S16",
"formula_reduced": "Al8Zn3CdS16",
"formula_anonymous": "AB3C8D16",
"energy": -136.66356508,
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"updated_at": "2021-11-28T01:37:14.511000Z",
"spacegroup": 160
},
{
"id": "mp-466",
"created_at": "2022-09-04T14:46:00.462229Z",
"structure_string": "Nb6 F15\n1.0\n-4.178779 4.178779 4.178779\n4.178779 -4.178779 4.178779\n4.178779 4.178779 -4.178779\nNb F\n6 15\ndirect\n0.239368 0.239368 0.000000 Nb\n0.000000 0.239368 0.239368 Nb\n0.000000 0.760632 0.760632 Nb\n0.760632 0.000000 0.760632 Nb\n0.239368 0.000000 0.239368 Nb\n0.760632 0.760632 0.000000 Nb\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n0.250073 0.000000 0.749927 F\n0.000000 0.250073 0.749927 F\n0.250073 0.749927 0.000000 F\n0.749927 0.000000 0.250073 F\n0.499854 0.749927 0.749927 F\n0.000000 0.749927 0.250073 F\n0.250073 0.250073 0.500146 F\n0.749927 0.250073 0.000000 F\n0.749927 0.499854 0.749927 F\n0.250073 0.500146 0.250073 F\n0.749927 0.749927 0.499854 F\n0.500146 0.250073 0.250073 F\n",
"nsites": 21,
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"formula_full": "Nb6 F15",
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"spacegroup": 229
},
{
"id": "mp-557147",
"created_at": "2022-09-04T14:46:00.472734Z",
"structure_string": "Ba1 Mo4 P2 O16\n1.0\n-3.800208 3.800208 5.722753\n3.800208 -3.800208 5.722753\n3.800208 3.800208 -5.722753\nBa Mo P O\n1 4 2 16\ndirect\n0.000000 0.000000 0.000000 Ba\n0.249494 0.249494 0.755382 Mo\n0.750506 0.505888 0.000000 Mo\n0.494112 0.494112 0.244618 Mo\n0.505888 0.750506 0.000000 Mo\n0.500000 0.000000 0.500000 P\n0.000000 0.500000 0.500000 P\n0.081688 0.081688 0.718843 O\n0.190336 0.702109 0.738649 O\n0.543890 0.284409 0.000000 O\n0.548312 0.809664 0.511773 O\n0.809664 0.548312 0.511773 O\n0.297891 0.036539 0.488227 O\n0.451688 0.963461 0.261351 O\n0.963461 0.451688 0.261351 O\n0.715591 0.715591 0.259482 O\n0.702109 0.190336 0.738649 O\n0.456110 0.456110 0.740518 O\n0.362845 0.362845 0.281157 O\n0.284409 0.543890 0.000000 O\n0.036539 0.297891 0.488227 O\n0.918312 0.637155 0.000000 O\n0.637155 0.918312 0.000000 O\n",
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"density": 4.21448226688,
"density_atomic": 0.06957418172719984,
"volume": 330.58240038212637,
"volume_molar": 8.655711947303665,
"formula_full": "Ba1 Mo4 P2 O16",
"formula_reduced": "BaMo4(PO8)2",
"formula_anonymous": "AB2C4D16",
"energy": -188.81261595,
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"updated_at": "2021-11-28T01:37:16.190000Z",
"spacegroup": 121
},
{
"id": "mp-1245865",
"created_at": "2022-09-04T14:46:00.447763Z",
"structure_string": "Cs10 Ir10 N20\n1.0\n10.279543 0.231424 0.573177\n-8.365004 9.868730 -0.004396\n3.829745 3.241428 8.011641\nCs Ir N\n10 10 20\ndirect\n0.601314 0.699157 0.964051 Cs\n0.398664 0.300840 0.565512 Cs\n0.796878 0.597746 0.116340 Cs\n0.202920 0.402104 0.913315 Cs\n0.587740 0.201839 0.730744 Cs\n0.412188 0.798149 0.318528 Cs\n0.816014 0.114121 0.366643 Cs\n0.184186 0.886047 0.182598 Cs\n0.000036 0.000087 0.513669 Cs\n0.999957 0.499942 0.763615 Cs\n0.000083 0.500254 0.264341 Ir\n0.999537 0.999554 0.014932 Ir\n0.195231 0.398049 0.424897 Ir\n0.805304 0.602208 0.619628 Ir\n0.601178 0.702737 0.472057 Ir\n0.399785 0.297440 0.072788 Ir\n0.395517 0.801401 0.814673 Ir\n0.604496 0.199039 0.210728 Ir\n0.206191 0.905037 0.659505 Ir\n0.792626 0.094262 0.866248 Ir\n0.147132 0.481221 0.310661 N\n0.852293 0.518129 0.458182 N\n0.815813 0.834096 0.226813 N\n0.184129 0.166050 0.042241 N\n0.158714 0.992765 0.813310 N\n0.842008 0.007900 0.971811 N\n0.826350 0.333604 0.230166 N\n0.174292 0.666153 0.055746 N\n0.310028 0.342959 0.264588 N\n0.689324 0.656663 0.575400 N\n0.375430 0.532515 0.482393 N\n0.623597 0.467413 0.857468 N\n0.235612 0.805466 0.765098 N\n0.764914 0.195030 0.000033 N\n0.375264 0.070142 0.444939 N\n0.624747 0.929914 0.820270 N\n0.530842 0.795385 0.592422 N\n0.469603 0.204494 0.122984 N\n0.059708 0.764555 0.578673 N\n0.940354 0.235533 0.637787 N\n",
"nsites": 40,
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"elements": [
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"Ir",
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],
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"density": 7.4115054148131225,
"density_atomic": 0.05055632683771813,
"volume": 791.1967206082214,
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"formula_full": "Cs10 Ir10 N20",
"formula_reduced": "CsIrN2",
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"energy": -255.73754033,
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"updated_at": "2021-11-28T01:37:21.362000Z",
"spacegroup": 80
},
{
"id": "mp-9954",
"created_at": "2022-09-04T14:46:00.455152Z",
"structure_string": "Hf4 As4\n1.0\n1.900345 -3.291495 0.000000\n1.900345 3.291495 0.000000\n0.000000 0.000000 12.805168\nHf As\n4 4\ndirect\n0.333333 0.666667 0.383313 Hf\n0.666667 0.333333 0.883313 Hf\n0.666667 0.333333 0.616687 Hf\n0.333333 0.666667 0.116687 Hf\n0.666667 0.333333 0.250000 As\n0.333333 0.666667 0.750000 As\n0.000000 0.000000 0.500000 As\n0.000000 0.000000 0.000000 As\n",
"nsites": 8,
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"elements": [
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"volume": 160.19203871645584,
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"formula_full": "Hf4 As4",
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"formula_anonymous": "AB",
"energy": -66.44556859,
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"spacegroup": 194
},
{
"id": "mp-669497",
"created_at": "2022-09-04T14:46:00.460295Z",
"structure_string": "Dy20 Cl44\n1.0\n33.415899 0.000000 0.000000\n0.000000 6.668276 0.000000\n0.000000 0.101601 6.819973\nDy Cl\n20 44\ndirect\n0.939826 0.444938 0.124794 Dy\n0.856350 0.047586 0.299033 Dy\n0.250000 0.009614 0.318132 Dy\n0.646042 0.457710 0.804916 Dy\n0.941365 0.045635 0.620810 Dy\n0.750000 0.990386 0.681868 Dy\n0.750000 0.510620 0.177507 Dy\n0.558635 0.045635 0.620810 Dy\n0.146042 0.542290 0.195084 Dy\n0.853958 0.457710 0.804916 Dy\n0.058635 0.954365 0.379190 Dy\n0.356350 0.952414 0.700967 Dy\n0.143650 0.952414 0.700967 Dy\n0.643650 0.047586 0.299033 Dy\n0.353958 0.542290 0.195084 Dy\n0.441365 0.954365 0.379190 Dy\n0.560174 0.444938 0.124794 Dy\n0.439826 0.555062 0.875206 Dy\n0.060174 0.555062 0.875206 Dy\n0.250000 0.489380 0.822493 Dy\n0.418242 0.313274 0.175250 Cl\n0.508387 0.279042 0.869735 Cl\n0.102754 0.864860 0.043821 Cl\n0.298693 0.805774 0.019706 Cl\n0.825704 0.674819 0.115002 Cl\n0.250000 0.396488 0.200176 Cl\n0.673119 0.829638 0.617919 Cl\n0.750000 0.603512 0.799824 Cl\n0.701307 0.194226 0.980294 Cl\n0.602831 0.361334 0.469641 Cl\n0.581758 0.686726 0.824750 Cl\n0.918242 0.686726 0.824750 Cl\n0.602754 0.135140 0.956179 Cl\n0.701247 0.301959 0.476906 Cl\n0.174296 0.325181 0.884998 Cl\n0.326881 0.170362 0.382081 Cl\n0.826881 0.829638 0.617919 Cl\n0.173119 0.170362 0.382081 Cl\n0.397246 0.864860 0.043821 Cl\n0.507904 0.224517 0.369532 Cl\n0.897246 0.135140 0.956179 Cl\n0.919184 0.806887 0.323385 Cl\n0.298753 0.698041 0.523094 Cl\n0.750000 0.888054 0.311253 Cl\n0.201247 0.698041 0.523094 Cl\n0.491613 0.720958 0.130265 Cl\n0.580816 0.806887 0.323385 Cl\n0.081758 0.313274 0.175250 Cl\n0.250000 0.111946 0.688747 Cl\n0.992096 0.224517 0.369532 Cl\n0.007904 0.775483 0.630468 Cl\n0.397169 0.638666 0.530359 Cl\n0.798753 0.301959 0.476906 Cl\n0.492096 0.775483 0.630468 Cl\n0.008387 0.720958 0.130265 Cl\n0.080816 0.193113 0.676615 Cl\n0.102831 0.638666 0.530359 Cl\n0.419184 0.193113 0.676615 Cl\n0.897169 0.361334 0.469641 Cl\n0.798693 0.194226 0.980294 Cl\n0.325704 0.325181 0.884998 Cl\n0.674296 0.674819 0.115002 Cl\n0.991613 0.279042 0.869735 Cl\n0.201307 0.805774 0.019706 Cl\n",
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"volume": 1519.670286209438,
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"formula_full": "Dy20 Cl44",
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"spacegroup": 11
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{
"id": "mp-3915",
"created_at": "2022-09-04T14:46:00.499438Z",
"structure_string": "Ba1 Hg1 O2\n1.0\n6.662206 -2.101194 0.000000\n6.662206 2.101194 0.000000\n5.999510 0.000000 3.578532\nBa Hg O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Hg\n0.898197 0.898197 0.898197 O\n0.101803 0.101803 0.101803 O\n",
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{
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