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{
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{
"id": "mp-1225245",
"created_at": "2022-09-04T14:43:54.479456Z",
"structure_string": "Fe2 Mo12 Rh6 N4\n1.0\n6.795894 0.000000 0.000000\n0.000000 6.796074 0.000000\n0.000000 0.008899 6.811238\nFe Mo Rh N\n2 12 6 4\ndirect\n0.686056 0.183238 0.937964 Fe\n0.186056 0.816762 0.062036 Fe\n0.624968 0.050336 0.548748 Mo\n0.124968 0.949664 0.451252 Mo\n0.872031 0.540623 0.949840 Mo\n0.372031 0.459377 0.050160 Mo\n0.202393 0.628831 0.708068 Mo\n0.302041 0.123079 0.798214 Mo\n0.802041 0.876921 0.201786 Mo\n0.702393 0.371169 0.291932 Mo\n0.045416 0.198647 0.122696 Mo\n0.952948 0.296581 0.626445 Mo\n0.545416 0.801353 0.877304 Mo\n0.452948 0.703419 0.373555 Mo\n0.812057 0.687861 0.563771 Rh\n0.312057 0.312139 0.436229 Rh\n0.062325 0.568716 0.301043 Rh\n0.437687 0.058818 0.178890 Rh\n0.562325 0.431284 0.698957 Rh\n0.937687 0.941182 0.821110 Rh\n0.376121 0.875573 0.623436 N\n0.876121 0.124427 0.376564 N\n0.125958 0.373798 0.873788 N\n0.625958 0.626202 0.126212 N\n",
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},
{
"id": "mp-1220063",
"created_at": "2022-09-04T14:43:54.491648Z",
"structure_string": "Pr7 In6 Ni5 Ge3\n1.0\n5.734580 -9.932583 0.000000\n5.734580 9.932583 0.000000\n0.000000 0.000000 4.197823\nPr In Ni Ge\n7 6 5 3\ndirect\n0.333333 0.666667 0.000000 Pr\n0.712230 0.749959 0.000000 Pr\n0.037729 0.287770 0.000000 Pr\n0.250041 0.962271 0.000000 Pr\n0.954156 0.591376 0.000000 Pr\n0.637221 0.045844 0.000000 Pr\n0.408624 0.362779 0.000000 Pr\n0.847462 0.014777 0.500000 In\n0.167315 0.152538 0.500000 In\n0.985223 0.832685 0.500000 In\n0.813531 0.310788 0.500000 In\n0.497257 0.186469 0.500000 In\n0.689212 0.502743 0.500000 In\n0.000000 0.000000 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.169885 0.749797 0.500000 Ni\n0.579912 0.830115 0.500000 Ni\n0.250203 0.420088 0.500000 Ni\n0.486823 0.588306 0.500000 Ge\n0.101483 0.513177 0.500000 Ge\n0.411694 0.898517 0.500000 Ge\n",
"nsites": 21,
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"elements": [
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"volume": 478.20921096799105,
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"formula_full": "Pr7 In6 Ni5 Ge3",
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"formula_anonymous": "A3B5C6D7",
"energy": -105.06220516,
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"updated_at": "2021-11-28T01:36:25.542000Z",
"spacegroup": 174
},
{
"id": "mp-973930",
"created_at": "2022-09-04T14:43:54.493997Z",
"structure_string": "Np1 Be1 O3\n1.0\n3.569773 0.000000 0.000000\n0.000000 3.569773 0.000000\n0.000000 0.000000 3.569773\nNp Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 10.732229781422904,
"density_atomic": 0.1099127826627698,
"volume": 45.490614274963896,
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"formula_full": "Np1 Be1 O3",
"formula_reduced": "NpBeO3",
"formula_anonymous": "ABC3",
"energy": -46.37831095,
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"updated_at": "2021-11-28T01:36:27.175000Z",
"spacegroup": 221
},
{
"id": "mp-1075286",
"created_at": "2022-09-04T14:43:54.501684Z",
"structure_string": "Mg6 Si8\n1.0\n4.138835 0.000000 0.000000\n0.000000 6.004382 0.000000\n0.000000 1.300148 9.967136\nMg Si\n6 8\ndirect\n0.500000 0.080190 0.200105 Mg\n0.500000 0.278078 0.635076 Mg\n0.500000 0.651888 0.042941 Mg\n0.000000 0.459481 0.839233 Mg\n0.500000 0.851954 0.478363 Mg\n0.500000 0.466377 0.338786 Mg\n0.000000 0.909029 0.649188 Si\n0.500000 0.801300 0.774418 Si\n0.000000 0.153382 0.404099 Si\n0.000000 0.387537 0.147529 Si\n0.000000 0.024308 0.029989 Si\n0.000000 0.779451 0.275402 Si\n0.000000 0.544235 0.529758 Si\n0.500000 0.112663 0.901866 Si\n",
"nsites": 14,
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"elements": [
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"density": 2.4839160201232775,
"density_atomic": 0.05652118052251463,
"volume": 247.69475567523298,
"volume_molar": 10.654662029929014,
"formula_full": "Mg6 Si8",
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"spacegroup": 6
},
{
"id": "mp-979933",
"created_at": "2022-09-04T14:43:54.520412Z",
"structure_string": "Tm6 Si2\n1.0\n3.259091 -5.644911 0.000000\n3.259091 5.644911 0.000000\n0.000000 0.000000 5.161771\nTm Si\n6 2\ndirect\n0.174442 0.348885 0.250000 Tm\n0.651115 0.825558 0.250000 Tm\n0.174442 0.825558 0.250000 Tm\n0.825558 0.651115 0.750000 Tm\n0.348885 0.174442 0.750000 Tm\n0.825558 0.174442 0.750000 Tm\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n",
"nsites": 8,
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"density": 9.353189608057024,
"density_atomic": 0.04212187276928636,
"volume": 189.92507868342668,
"volume_molar": 14.296944471070885,
"formula_full": "Tm6 Si2",
"formula_reduced": "Tm3Si",
"formula_anonymous": "AB3",
"energy": -39.4693884,
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"spacegroup": 194
},
{
"id": "mp-778282",
"created_at": "2022-09-04T14:43:54.521965Z",
"structure_string": "Li8 Mn8 B24 H24 O72\n1.0\n9.117657 0.000000 0.000000\n0.000000 11.642314 0.000000\n0.000000 0.000000 14.237622\nLi Mn B H O\n8 8 24 24 72\ndirect\n0.163278 0.000000 0.250000 Li\n0.505217 0.000000 0.250000 Li\n0.494783 0.000000 0.750000 Li\n0.836722 0.000000 0.750000 Li\n0.663278 0.500000 0.250000 Li\n0.994783 0.500000 0.750000 Li\n0.336722 0.500000 0.750000 Li\n0.005217 0.500000 0.250000 Li\n0.342132 0.234093 0.326918 Mn\n0.657868 0.234093 0.826918 Mn\n0.157868 0.265907 0.826918 Mn\n0.842132 0.265907 0.326918 Mn\n0.157868 0.734093 0.673082 Mn\n0.842132 0.734093 0.173082 Mn\n0.342132 0.765907 0.173082 Mn\n0.657868 0.765907 0.673082 Mn\n0.031600 0.147393 0.082544 B\n0.968400 0.147393 0.582544 B\n0.531103 0.145779 0.075058 B\n0.468897 0.145779 0.575058 B\n0.089716 0.243436 0.446046 B\n0.910284 0.243436 0.946046 B\n0.410284 0.256564 0.946046 B\n0.589716 0.256564 0.446046 B\n0.031103 0.354221 0.075058 B\n0.968897 0.354221 0.575058 B\n0.531600 0.352607 0.082544 B\n0.468400 0.352607 0.582544 B\n0.468400 0.647393 0.917456 B\n0.531600 0.647393 0.417456 B\n0.031103 0.645779 0.424942 B\n0.968897 0.645779 0.924942 B\n0.410284 0.743436 0.553954 B\n0.589716 0.743436 0.053954 B\n0.089716 0.756564 0.053954 B\n0.910284 0.756564 0.553954 B\n0.468897 0.854221 0.924942 B\n0.531103 0.854221 0.424942 B\n0.031600 0.852607 0.417456 B\n0.968400 0.852607 0.917456 B\n0.062639 0.981260 0.084863 H\n0.937361 0.981260 0.584863 H\n0.560442 0.024048 0.423122 H\n0.439558 0.024048 0.923122 H\n0.286883 0.200286 0.700812 H\n0.713117 0.200286 0.200812 H\n0.213117 0.299714 0.200812 H\n0.786883 0.299714 0.700812 H\n0.060442 0.475952 0.423122 H\n0.939558 0.475952 0.923122 H\n0.562639 0.518740 0.084863 H\n0.437361 0.518740 0.584863 H\n0.437361 0.481260 0.915137 H\n0.562639 0.481260 0.415137 H\n0.060442 0.524048 0.076878 H\n0.939558 0.524048 0.576878 H\n0.786883 0.700286 0.799188 H\n0.213117 0.700286 0.299188 H\n0.286883 0.799714 0.799188 H\n0.713117 0.799714 0.299188 H\n0.439558 0.975952 0.576878 H\n0.560442 0.975952 0.076878 H\n0.062639 0.018740 0.415137 H\n0.937361 0.018740 0.915137 H\n0.569489 0.044502 0.118430 O\n0.430511 0.044502 0.618430 O\n0.082401 0.048764 0.125148 O\n0.917599 0.048764 0.625148 O\n0.334298 0.103533 0.283914 O\n0.665702 0.103533 0.783914 O\n0.948851 0.141902 0.002874 O\n0.051149 0.141902 0.502874 O\n0.542082 0.147837 0.491346 O\n0.457918 0.147837 0.991346 O\n0.791217 0.165198 0.240577 O\n0.208783 0.165198 0.740577 O\n0.025415 0.229289 0.351283 O\n0.974585 0.229289 0.851283 O\n0.250069 0.248497 0.433642 O\n0.749931 0.248497 0.933642 O\n0.430558 0.246598 0.622155 O\n0.569442 0.246598 0.122155 O\n0.069442 0.253402 0.122155 O\n0.930558 0.253402 0.622155 O\n0.750069 0.251503 0.433642 O\n0.249931 0.251503 0.933642 O\n0.474585 0.270711 0.851283 O\n0.525415 0.270711 0.351283 O\n0.291217 0.334802 0.240577 O\n0.708783 0.334802 0.740577 O\n0.042082 0.352163 0.491346 O\n0.957918 0.352163 0.991346 O\n0.551149 0.358098 0.502874 O\n0.448851 0.358098 0.002874 O\n0.834298 0.396467 0.283914 O\n0.165702 0.396467 0.783914 O\n0.582401 0.451236 0.125148 O\n0.417599 0.451236 0.625148 O\n0.069489 0.455498 0.118430 O\n0.930511 0.455498 0.618430 O\n0.069489 0.544502 0.381570 O\n0.930511 0.544502 0.881570 O\n0.582401 0.548764 0.374852 O\n0.417599 0.548764 0.874852 O\n0.834298 0.603533 0.216086 O\n0.165702 0.603533 0.716086 O\n0.448851 0.641902 0.497126 O\n0.551149 0.641902 0.997126 O\n0.042082 0.647837 0.008654 O\n0.957918 0.647837 0.508654 O\n0.291217 0.665198 0.259423 O\n0.708783 0.665198 0.759423 O\n0.474585 0.729289 0.648717 O\n0.525415 0.729289 0.148717 O\n0.249931 0.748497 0.566358 O\n0.750069 0.748497 0.066358 O\n0.930558 0.746598 0.877845 O\n0.069442 0.746598 0.377845 O\n0.430558 0.753402 0.877845 O\n0.569442 0.753402 0.377845 O\n0.250069 0.751503 0.066358 O\n0.749931 0.751503 0.566358 O\n0.025415 0.770711 0.148717 O\n0.974585 0.770711 0.648717 O\n0.208783 0.834802 0.759423 O\n0.791217 0.834802 0.259423 O\n0.457918 0.852163 0.508654 O\n0.542082 0.852163 0.008654 O\n0.051149 0.858098 0.997126 O\n0.948851 0.858098 0.497126 O\n0.334298 0.896467 0.216086 O\n0.665702 0.896467 0.716086 O\n0.082401 0.951236 0.374852 O\n0.917599 0.951236 0.874852 O\n0.430511 0.955498 0.881570 O\n0.569489 0.955498 0.381570 O\n",
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],
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"formula_full": "Li8 Mn8 B24 H24 O72",
"formula_reduced": "LiMnB3(HO3)3",
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"energy": -964.60064182,
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"spacegroup": 60
},
{
"id": "mp-1214688",
"created_at": "2022-09-04T14:43:54.528834Z",
"structure_string": "Ba2 H1 Br2\n1.0\n6.288942 0.000000 0.000000\n0.000000 6.288942 0.000000\n0.000000 0.000000 15.096980\nBa H Br\n2 1 2\ndirect\n0.500000 0.500000 0.165858 Ba\n0.500000 0.500000 0.834142 Ba\n0.500000 0.500000 0.000000 H\n0.500000 0.500000 0.643926 Br\n0.500000 0.500000 0.356074 Br\n",
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"formula_full": "Ba2 H1 Br2",
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{
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"structure_string": "Eu4 In4 Pd4\n1.0\n4.509457 0.000000 0.000000\n0.000000 7.513665 0.000000\n0.000000 0.000000 8.647433\nEu In Pd\n4 4 4\ndirect\n0.250000 0.534688 0.178943 Eu\n0.750000 0.465312 0.821057 Eu\n0.250000 0.034688 0.321057 Eu\n0.750000 0.965312 0.678943 Eu\n0.250000 0.146293 0.937848 In\n0.750000 0.353707 0.437848 In\n0.250000 0.646293 0.562152 In\n0.750000 0.853707 0.062152 In\n0.750000 0.231638 0.125295 Pd\n0.250000 0.268362 0.625295 Pd\n0.750000 0.731638 0.374705 Pd\n0.250000 0.768362 0.874705 Pd\n",
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{
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"structure_string": "Cr3 Ni1\n1.0\n3.569271 0.000000 0.000000\n0.000000 3.569271 0.000000\n0.000000 0.000000 3.569271\nCr Ni\n3 1\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Ni\n",
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{
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}