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{
"id": "mp-984554",
"created_at": "2022-09-04T14:40:58.444800Z",
"structure_string": "B1 Pb1 O3\n1.0\n3.565976 0.000000 0.000000\n0.000000 3.565976 0.000000\n0.000000 0.000000 3.565976\nB Pb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Sr4 Tb8 Fe8 O28\n1.0\n5.592176 0.000000 0.000000\n0.000000 5.592176 0.000000\n0.000000 0.000000 19.608338\nSr Tb Fe O\n4 8 8 28\ndirect\n0.259346 0.259346 0.000000 Sr\n0.240654 0.759346 0.500000 Sr\n0.759346 0.240654 0.500000 Sr\n0.740654 0.740654 0.000000 Sr\n0.277153 0.277153 0.183432 Tb\n0.222847 0.777153 0.683432 Tb\n0.777153 0.222847 0.683432 Tb\n0.777153 0.222847 0.316568 Tb\n0.222847 0.777153 0.316568 Tb\n0.722847 0.722847 0.183432 Tb\n0.277153 0.277153 0.816568 Tb\n0.722847 0.722847 0.816568 Tb\n0.258302 0.258302 0.399130 Fe\n0.241698 0.758302 0.899130 Fe\n0.758302 0.241698 0.899130 Fe\n0.758302 0.241698 0.100870 Fe\n0.241698 0.758302 0.100870 Fe\n0.741698 0.741698 0.399130 Fe\n0.258302 0.258302 0.600870 Fe\n0.741698 0.741698 0.600870 Fe\n0.704898 0.704898 0.500000 O\n0.795102 0.204898 0.000000 O\n0.204898 0.795102 0.000000 O\n0.295102 0.295102 0.500000 O\n0.185610 0.185610 0.289630 O\n0.314390 0.685610 0.789630 O\n0.685610 0.314390 0.789630 O\n0.685610 0.314390 0.210370 O\n0.314390 0.685610 0.210370 O\n0.814390 0.814390 0.289630 O\n0.185610 0.185610 0.710370 O\n0.814390 0.814390 0.710370 O\n0.000000 0.500000 0.112489 O\n0.000000 0.500000 0.612489 O\n0.500000 0.000000 0.387511 O\n0.500000 0.000000 0.887511 O\n0.000000 0.500000 0.887511 O\n0.000000 0.500000 0.387511 O\n0.500000 0.000000 0.612489 O\n0.500000 0.000000 0.112489 O\n0.000000 0.000000 0.131084 O\n0.500000 0.500000 0.631085 O\n0.500000 0.500000 0.368916 O\n0.000000 0.000000 0.868915 O\n0.000000 0.000000 0.409762 O\n0.500000 0.500000 0.909762 O\n0.500000 0.500000 0.090238 O\n0.000000 0.000000 0.590238 O\n",
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"volume": 613.2004248750058,
"volume_molar": 7.693290151435604,
"formula_full": "Sr4 Tb8 Fe8 O28",
"formula_reduced": "SrTb2Fe2O7",
"formula_anonymous": "AB2C2D7",
"energy": -389.2855049,
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},
{
"id": "mp-851029",
"created_at": "2022-09-04T14:40:58.452474Z",
"structure_string": "Li4 Ti3 Ni3 Sn2 O16\n1.0\n5.919346 0.000000 0.000000\n2.949556 5.172823 0.000000\n0.086129 0.028518 9.757209\nLi Ti Ni Sn O\n4 3 3 2 16\ndirect\n0.666593 0.667941 0.892527 Li\n0.012798 0.997392 0.992620 Li\n0.002614 0.000078 0.494373 Li\n0.334848 0.327705 0.398895 Li\n0.823860 0.340450 0.216463 Ti\n0.829607 0.829797 0.214317 Ti\n0.661131 0.162748 0.714856 Ti\n0.342621 0.829252 0.213084 Ni\n0.170574 0.168576 0.711263 Ni\n0.170814 0.659444 0.715493 Ni\n0.658508 0.669509 0.494166 Sn\n0.320241 0.340391 0.988499 Sn\n0.820427 0.325121 0.597878 O\n0.966591 0.517448 0.334854 O\n0.691054 0.654720 0.103492 O\n0.988092 0.005918 0.307292 O\n0.995985 0.025039 0.807338 O\n0.844813 0.832967 0.606015 O\n0.529058 0.503978 0.341604 O\n0.532880 0.961664 0.343435 O\n0.668370 0.167751 0.103118 O\n0.312696 0.843658 0.603600 O\n0.503634 0.033961 0.844183 O\n0.472347 0.492568 0.833620 O\n0.344068 0.307487 0.606541 O\n0.149882 0.172879 0.100559 O\n0.036118 0.481239 0.829223 O\n0.149774 0.680020 0.098530 O\n",
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"elements": [
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"formula_full": "Li4 Ti3 Ni3 Sn2 O16",
"formula_reduced": "Li4Ti3Ni3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -201.4148185,
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},
{
"id": "mp-1226496",
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"structure_string": "Cr2 Fe2 Rh2 S8\n1.0\n-3.487614 3.542907 4.950811\n3.487614 -3.542907 4.950811\n3.487614 3.542907 -4.950811\nCr Fe Rh S\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.374698 0.124698 0.250000 Fe\n0.625302 0.875302 0.750000 Fe\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.756748 0.738803 0.482055 S\n0.756748 0.274693 0.017945 S\n0.228051 0.743324 0.484728 S\n0.758596 0.743324 0.015272 S\n0.243252 0.261197 0.517945 S\n0.243252 0.725307 0.982055 S\n0.771949 0.256676 0.515272 S\n0.241404 0.256676 0.984728 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.601111346122976,
"density_atomic": 0.05721416082121347,
"volume": 244.69466647860327,
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"formula_full": "Cr2 Fe2 Rh2 S8",
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"formula_anonymous": "ABCD4",
"energy": -94.89237635,
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{
"id": "mp-1177839",
"created_at": "2022-09-04T14:40:58.455218Z",
"structure_string": "Li8 Ti4 Fe4 O16\n1.0\n0.008886 3.344115 -4.750917\n-5.810722 -1.987414 -4.939940\n-5.751036 5.381612 0.246076\nLi Ti Fe O\n8 4 4 16\ndirect\n0.123353 0.875206 0.375665 Li\n0.377188 0.124900 0.625402 Li\n0.626346 0.376160 0.873579 Li\n0.873146 0.625125 0.123856 Li\n0.499777 0.500685 0.501447 Li\n0.749556 0.749340 0.750226 Li\n0.002079 0.998267 0.999263 Li\n0.248824 0.250052 0.250803 Li\n0.499886 0.001057 0.000063 Ti\n0.751190 0.250465 0.249071 Ti\n0.000705 0.500603 0.498834 Ti\n0.250748 0.750691 0.749429 Ti\n0.127343 0.371967 0.877022 Fe\n0.371069 0.622221 0.128527 Fe\n0.623262 0.878476 0.370956 Fe\n0.878216 0.125562 0.625146 Fe\n0.255563 0.966382 0.531961 O\n0.505663 0.212828 0.782354 O\n0.750298 0.463520 0.035871 O\n0.987917 0.719983 0.286727 O\n0.496660 0.780184 0.212065 O\n0.748994 0.038412 0.466837 O\n0.003007 0.285248 0.717908 O\n0.250348 0.532682 0.966999 O\n0.126341 0.124501 0.125138 O\n0.371871 0.376505 0.374641 O\n0.624019 0.624230 0.626140 O\n0.877020 0.874911 0.874636 O\n0.373460 0.874916 0.874227 O\n0.623654 0.123914 0.125291 O\n0.876793 0.375264 0.375432 O\n0.125705 0.625748 0.624483 O\n",
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"formula_full": "Li8 Ti4 Fe4 O16",
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{
"id": "mp-675833",
"created_at": "2022-09-04T14:40:58.457603Z",
"structure_string": "Mg2 Mo12 Se16\n1.0\n6.837727 0.000000 0.000000\n-0.534657 6.834920 0.000000\n-1.033454 -0.270603 13.620573\nMg Mo Se\n2 12 16\ndirect\n0.116669 0.916753 0.748418 Mg\n0.883331 0.083247 0.251582 Mg\n0.230744 0.411233 0.521464 Mo\n0.236191 0.413260 0.023393 Mo\n0.412955 0.551600 0.368422 Mo\n0.456340 0.765885 0.540572 Mo\n0.417229 0.552074 0.867065 Mo\n0.457048 0.766465 0.039854 Mo\n0.543660 0.234115 0.459428 Mo\n0.587045 0.448400 0.631578 Mo\n0.542952 0.233535 0.960146 Mo\n0.582771 0.447926 0.132935 Mo\n0.769256 0.588767 0.478536 Mo\n0.763809 0.586740 0.976607 Mo\n0.131661 0.733999 0.435061 Se\n0.128614 0.738428 0.933575 Se\n0.268604 0.609136 0.681704 Se\n0.211352 0.215629 0.358894 Se\n0.271673 0.619425 0.182564 Se\n0.207921 0.226903 0.858198 Se\n0.370521 0.119853 0.618492 Se\n0.374938 0.118858 0.118267 Se\n0.629479 0.880147 0.381508 Se\n0.625062 0.881142 0.881733 Se\n0.788648 0.784371 0.641106 Se\n0.731396 0.390864 0.318296 Se\n0.792079 0.773097 0.141802 Se\n0.728327 0.380575 0.817436 Se\n0.868339 0.266001 0.564939 Se\n0.871386 0.261572 0.066425 Se\n",
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{
"id": "mp-1032629",
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"structure_string": "Cs1 Y1 Mg6 O8\n1.0\n9.081948 0.000000 0.000000\n0.000000 4.775915 0.000000\n0.000000 0.000000 4.775915\nCs Y Mg O\n1 1 6 8\ndirect\n-0.000000 0.500000 0.500000 Cs\n-0.000000 0.000000 -0.000000 Y\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.275191 0.000000 0.500000 Mg\n0.724809 0.000000 0.500000 Mg\n0.275191 0.500000 0.000000 Mg\n0.724809 0.500000 -0.000000 Mg\n0.260502 0.000000 0.000000 O\n0.739498 0.000000 -0.000000 O\n0.290558 0.500000 0.500000 O\n0.709442 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"formula_full": "Cs1 Y1 Mg6 O8",
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{
"id": "mp-1218726",
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"structure_string": "Sr2 Nd1 Cu3 Pb2 O8\n1.0\n3.872960 0.000000 0.000000\n0.026159 3.894206 0.000000\n0.078298 0.206754 16.047420\nSr Nd Cu Pb O\n2 1 3 2 8\ndirect\n0.000798 0.005191 0.776789 Sr\n0.999202 0.994809 0.223211 Sr\n0.000000 0.000000 0.000000 Nd\n0.500312 0.500797 0.890308 Cu\n0.499688 0.499203 0.109692 Cu\n0.000000 0.000000 0.500000 Cu\n0.502036 0.493804 0.610855 Pb\n0.497964 0.506196 0.389145 Pb\n0.504052 0.502441 0.747069 O\n0.495948 0.497559 0.252931 O\n0.000067 0.500995 0.902843 O\n0.500480 0.999758 0.902571 O\n0.999933 0.499005 0.097157 O\n0.499520 0.000242 0.097429 O\n0.031376 0.091331 0.613694 O\n0.968624 0.908669 0.386306 O\n",
"nsites": 16,
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"formula_full": "Sr2 Nd1 Cu3 Pb2 O8",
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{
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"structure_string": "Be1 Ni3\n1.0\n-1.730419 1.730419 3.351915\n1.730419 -1.730419 3.351915\n1.730419 1.730419 -3.351915\nBe Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Be\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
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{
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"formula_reduced": "NaMgAl5P4(H5O12)2",
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"updated_at": "2021-11-28T01:35:21.812000Z",
"spacegroup": 15
},
{
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{
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"structure_string": "La2 Zn6\n1.0\n3.313848 -5.739753 0.000000\n3.313848 5.739753 0.000000\n0.000000 0.000000 4.463609\nLa Zn\n2 6\ndirect\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n0.857184 0.714367 0.750000 Zn\n0.285633 0.142816 0.750000 Zn\n0.857184 0.142816 0.750000 Zn\n0.142816 0.285633 0.250000 Zn\n0.714367 0.857184 0.250000 Zn\n0.142816 0.857184 0.250000 Zn\n",
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}