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{
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{
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"structure_string": "V6 O7 F5\n1.0\n4.657244 0.000000 0.000000\n0.097119 5.619748 0.000000\n0.157758 0.498672 7.793776\nV O F\n6 7 5\ndirect\n0.522452 0.828417 0.644707 V\n0.494390 0.497914 0.995997 V\n0.502201 0.182583 0.358124 V\n0.002885 0.338017 0.672850 V\n0.974807 0.643896 0.316479 V\n0.005180 0.003570 0.003099 V\n0.806832 0.374027 0.436997 O\n0.806773 0.704527 0.098426 O\n0.687873 0.539979 0.768867 O\n0.717721 0.863465 0.425668 O\n0.305879 0.128324 0.576565 O\n0.292247 0.471079 0.235397 O\n0.186187 0.291861 0.907409 O\n0.798326 0.034822 0.772523 F\n0.692696 0.195373 0.110167 F\n0.296535 0.802894 0.887276 F\n0.210709 0.963731 0.233387 F\n0.196307 0.635515 0.556059 F\n",
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{
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"structure_string": "Na4 Co8 O16\n1.0\n4.876955 0.000000 0.000000\n0.000000 5.644954 0.000000\n0.000000 0.000000 11.384519\nNa Co O\n4 8 16\ndirect\n0.639678 0.000000 0.000000 Na\n0.360322 0.500000 0.500000 Na\n0.037159 0.500000 0.000000 Na\n0.962841 0.000000 0.500000 Na\n0.500000 0.750000 0.250000 Co\n0.500000 0.250000 0.750000 Co\n0.500000 0.250000 0.250000 Co\n0.500000 0.750000 0.750000 Co\n0.997074 0.500000 0.252916 Co\n0.997074 0.500000 0.747084 Co\n0.002926 0.000000 0.247084 Co\n0.002926 0.000000 0.752916 Co\n0.836943 0.748662 0.160794 O\n0.836943 0.251338 0.839206 O\n0.163057 0.248662 0.339206 O\n0.163057 0.751338 0.660794 O\n0.163057 0.751338 0.339206 O\n0.163057 0.248662 0.660794 O\n0.836943 0.251338 0.160794 O\n0.836943 0.748662 0.839206 O\n0.676641 0.000000 0.334836 O\n0.676641 0.000000 0.665164 O\n0.323359 0.500000 0.165164 O\n0.323359 0.500000 0.834836 O\n0.331226 0.000000 0.838111 O\n0.331226 0.000000 0.161889 O\n0.668774 0.500000 0.661889 O\n0.668774 0.500000 0.338111 O\n",
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{
"id": "mp-1095753",
"created_at": "2022-09-04T14:41:55.143500Z",
"structure_string": "La2 Tl1 Ag1\n1.0\n-5.761899 6.313345 9.031060\n5.761899 -6.313345 9.031060\n5.761899 6.313345 -9.031060\nLa Tl Ag\n2 1 1\ndirect\n0.000000 0.245800 0.245800 La\n0.000000 0.754200 0.754200 La\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ag\n",
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{
"id": "mp-567685",
"created_at": "2022-09-04T14:41:49.612261Z",
"structure_string": "Er16 In4 Ir4\n1.0\n0.000000 6.778776 6.778776\n6.778776 0.000000 6.778776\n6.778776 6.778776 0.000000\nEr In Ir\n16 4 4\ndirect\n0.060432 0.060432 0.439568 Er\n0.650670 0.047991 0.650670 Er\n0.191170 0.808830 0.191170 Er\n0.439568 0.060432 0.439568 Er\n0.191170 0.191170 0.808830 Er\n0.650670 0.650670 0.650670 Er\n0.047991 0.650670 0.650670 Er\n0.439568 0.060432 0.060432 Er\n0.650670 0.650670 0.047991 Er\n0.191170 0.808830 0.808830 Er\n0.808830 0.191170 0.808830 Er\n0.808830 0.191170 0.191170 Er\n0.808830 0.808830 0.191170 Er\n0.060432 0.439568 0.439568 Er\n0.439568 0.439568 0.060432 Er\n0.060432 0.439568 0.060432 Er\n0.749222 0.416926 0.416926 In\n0.416926 0.416926 0.749222 In\n0.416926 0.749222 0.416926 In\n0.416926 0.416926 0.416926 In\n0.858619 0.858619 0.858619 Ir\n0.424144 0.858619 0.858619 Ir\n0.858619 0.858619 0.424144 Ir\n0.858619 0.424144 0.858619 Ir\n",
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{
"id": "mp-1021760",
"created_at": "2022-09-04T14:41:49.613269Z",
"structure_string": "Mg12 Cd2 Ni2\n1.0\n4.906335 0.000000 0.000000\n0.000000 6.141094 0.000000\n0.000000 0.000000 10.655152\nMg Cd Ni\n12 2 2\ndirect\n0.000000 0.750169 0.084012 Mg\n0.000000 0.249831 0.084012 Mg\n0.000000 0.000000 0.333146 Mg\n0.500000 0.263027 0.409814 Mg\n0.500000 0.736973 0.409814 Mg\n0.500000 0.000000 0.167267 Mg\n0.000000 0.250169 0.584012 Mg\n0.000000 0.749831 0.584012 Mg\n0.000000 0.500000 0.833146 Mg\n0.500000 0.763027 0.909814 Mg\n0.500000 0.236973 0.909814 Mg\n0.500000 0.500000 0.667267 Mg\n0.500000 0.500000 0.169572 Cd\n0.500000 0.000000 0.669572 Cd\n0.000000 0.500000 0.342362 Ni\n0.000000 0.000000 0.842362 Ni\n",
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{
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"structure_string": "K8 Ti8 As8 O40\n1.0\n6.680827 0.000000 0.000000\n0.000000 10.926278 0.000000\n0.000000 0.000000 13.349936\nK Ti As O\n8 8 8 40\ndirect\n0.779066 0.309441 0.624738 K\n0.220934 0.809441 0.375262 K\n0.720934 0.309441 0.124738 K\n0.279066 0.809441 0.875262 K\n0.702150 0.066069 0.891912 K\n0.297850 0.566069 0.108088 K\n0.797850 0.066069 0.391912 K\n0.202150 0.566069 0.608088 K\n0.506751 0.002704 0.627460 Ti\n0.493249 0.502704 0.372540 Ti\n0.993249 0.002704 0.127460 Ti\n0.006751 0.502704 0.872540 Ti\n0.267436 0.250948 0.754321 Ti\n0.732564 0.750948 0.245679 Ti\n0.232564 0.250948 0.254321 Ti\n0.767436 0.750948 0.745679 Ti\n0.331822 0.259820 0.502104 As\n0.668178 0.759820 0.497896 As\n0.168178 0.259820 0.002104 As\n0.831822 0.759820 0.997896 As\n0.509047 0.510348 0.819385 As\n0.490953 0.010348 0.180615 As\n0.990953 0.510348 0.319385 As\n0.009047 0.010348 0.680615 As\n0.968411 0.887393 0.758689 O\n0.031589 0.387393 0.241311 O\n0.531589 0.887393 0.258689 O\n0.468411 0.387393 0.741311 O\n0.040425 0.133611 0.760947 O\n0.959575 0.633611 0.239053 O\n0.459575 0.133611 0.260947 O\n0.540425 0.633611 0.739053 O\n0.209967 0.980139 0.605154 O\n0.790033 0.480139 0.394846 O\n0.290033 0.980139 0.105154 O\n0.709967 0.480139 0.894846 O\n0.806457 0.047058 0.607550 O\n0.193543 0.547058 0.392450 O\n0.693543 0.047058 0.107550 O\n0.675408 0.736027 0.099582 O\n0.306457 0.547058 0.892450 O\n0.547939 0.636993 0.280833 O\n0.047939 0.136993 0.219167 O\n0.952061 0.636993 0.780833 O\n0.562808 0.888163 0.717018 O\n0.437192 0.388163 0.282982 O\n0.937192 0.888163 0.217018 O\n0.062808 0.388163 0.782982 O\n0.502540 0.145397 0.513591 O\n0.497460 0.645397 0.486409 O\n0.997460 0.145397 0.013591 O\n0.002540 0.645397 0.986409 O\n0.464776 0.394988 0.493146 O\n0.535224 0.894988 0.506854 O\n0.035224 0.394988 0.993146 O\n0.964776 0.894988 0.006854 O\n0.182323 0.279802 0.606511 O\n0.817677 0.779802 0.393489 O\n0.317677 0.279802 0.106511 O\n0.682323 0.779802 0.893489 O\n0.175408 0.236027 0.400418 O\n0.824592 0.736027 0.599582 O\n0.324592 0.236027 0.900418 O\n0.452061 0.136993 0.719167 O\n",
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{
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},
{
"id": "mp-707239",
"created_at": "2022-09-04T14:41:49.624802Z",
"structure_string": "H32 C8 Se4 S8 Br8 N16\n1.0\n16.757462 0.000000 0.000000\n0.000000 8.736649 0.000000\n0.000000 4.303511 8.247245\nH C Se S Br N\n32 8 4 8 8 16\ndirect\n0.613348 0.233106 0.450984 H\n0.113348 0.766894 0.049016 H\n0.386652 0.766894 0.549016 H\n0.886652 0.233106 0.950984 H\n0.515766 0.278837 0.488605 H\n0.015766 0.721163 0.011395 H\n0.484234 0.721163 0.511395 H\n0.984234 0.278837 0.988605 H\n0.635845 0.217507 0.193103 H\n0.135845 0.782493 0.306897 H\n0.364155 0.782493 0.806897 H\n0.864155 0.217507 0.693103 H\n0.554042 0.254078 0.066070 H\n0.054042 0.745922 0.433930 H\n0.445958 0.745922 0.933930 H\n0.945958 0.254078 0.566070 H\n0.113425 0.042026 0.559485 H\n0.613425 0.957974 0.940515 H\n0.886575 0.957974 0.440515 H\n0.386575 0.042026 0.059485 H\n0.193480 0.935757 0.535902 H\n0.693480 0.064243 0.964098 H\n0.806520 0.064243 0.464098 H\n0.306520 0.935757 0.035902 H\n0.131913 0.300254 0.326014 H\n0.631913 0.699746 0.173986 H\n0.868087 0.699746 0.673986 H\n0.368087 0.300254 0.826014 H\n0.189368 0.970135 0.699371 H\n0.689368 0.029865 0.800629 H\n0.810632 0.029865 0.300629 H\n0.310632 0.970135 0.199371 H\n0.529141 0.266678 0.276717 C\n0.029141 0.733322 0.223283 C\n0.470859 0.733322 0.723283 C\n0.970859 0.266678 0.776717 C\n0.218810 0.192349 0.473968 C\n0.718810 0.807651 0.026032 C\n0.781190 0.807651 0.526032 C\n0.281190 0.192349 0.973968 C\n0.377724 0.417412 0.371976 Se\n0.877724 0.582588 0.128024 Se\n0.622276 0.582588 0.628024 Se\n0.122276 0.417412 0.871976 Se\n0.429353 0.322235 0.209078 S\n0.929353 0.677765 0.290922 S\n0.570647 0.677765 0.790922 S\n0.070647 0.322235 0.709078 S\n0.316686 0.175374 0.553421 S\n0.816686 0.824626 0.946579 S\n0.683314 0.824626 0.446579 S\n0.183314 0.175374 0.053421 S\n0.486942 0.755159 0.180211 Br\n0.986942 0.244841 0.319789 Br\n0.513058 0.244841 0.819789 Br\n0.013058 0.755159 0.680211 Br\n0.260924 0.789189 0.439046 Br\n0.760924 0.210811 0.060954 Br\n0.739076 0.210811 0.560954 Br\n0.239076 0.789189 0.939046 Br\n0.553906 0.252540 0.417140 N\n0.053906 0.747460 0.082860 N\n0.446094 0.747460 0.582860 N\n0.946094 0.252540 0.917140 N\n0.575565 0.240534 0.175217 N\n0.075565 0.759466 0.324783 N\n0.424435 0.759466 0.824783 N\n0.924435 0.240534 0.675217 N\n0.174778 0.027932 0.574043 N\n0.674778 0.972068 0.925957 N\n0.825222 0.972068 0.425957 N\n0.325222 0.027932 0.074043 N\n0.190451 0.317942 0.351046 N\n0.690451 0.682058 0.148954 N\n0.809549 0.682058 0.648954 N\n0.309549 0.317942 0.851046 N\n",
"nsites": 76,
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"elements": [
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"Se",
"S",
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"N"
],
"chemical_system": "Br-C-H-N-S-Se",
"density": 2.1509712952876088,
"density_atomic": 0.06294359802435114,
"volume": 1207.4301817096268,
"volume_molar": 9.567519094904934,
"formula_full": "H32 C8 Se4 S8 Br8 N16",
"formula_reduced": "H8C2SeS2(BrN2)2",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -405.64641102,
"energy_per_atom": -5.337452776578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -391.57441102,
"band_gap": 2.5463,
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"updated_at": "2021-11-28T01:35:27.080000Z",
"spacegroup": 14
},
{
"id": "mp-1017247",
"created_at": "2022-09-04T14:41:49.625847Z",
"structure_string": "Hf2 Mg12 B2\n1.0\n4.697418 0.000000 0.000000\n0.000000 6.297851 0.000000\n0.000000 0.000000 10.993418\nHf Mg B\n2 12 2\ndirect\n0.500000 0.500000 0.189880 Hf\n0.500000 0.000000 0.689880 Hf\n0.000000 0.744690 0.091248 Mg\n0.000000 0.255310 0.091248 Mg\n0.000000 0.000000 0.331624 Mg\n0.500000 0.255252 0.423189 Mg\n0.500000 0.744748 0.423189 Mg\n0.500000 0.000000 0.170097 Mg\n0.000000 0.244690 0.591248 Mg\n0.000000 0.755310 0.591248 Mg\n0.000000 0.500000 0.831624 Mg\n0.500000 0.755252 0.923189 Mg\n0.500000 0.244748 0.923189 Mg\n0.500000 0.500000 0.670097 Mg\n0.000000 0.500000 0.279524 B\n0.000000 0.000000 0.779524 B\n",
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"elements": [
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],
"chemical_system": "B-Hf-Mg",
"density": 3.42223134732417,
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"volume": 325.2253056263121,
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"formula_full": "Hf2 Mg12 B2",
"formula_reduced": "HfMg6B",
"formula_anonymous": "ABC6",
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},
{
"id": "mp-1206537",
"created_at": "2022-09-04T14:41:49.634330Z",
"structure_string": "La1 Mg2 Ti1 O6\n1.0\n0.000000 4.217910 4.217910\n4.217910 0.000000 4.217910\n4.217910 4.217910 0.000000\nLa Mg Ti O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Ti\n0.770265 0.229735 0.229735 O\n0.229735 0.770265 0.770265 O\n0.229735 0.770265 0.229735 O\n0.770265 0.229735 0.770265 O\n0.229735 0.229735 0.770265 O\n0.770265 0.770265 0.229735 O\n",
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],
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"density": 3.6665025243934304,
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"volume": 150.07968924603333,
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"formula_full": "La1 Mg2 Ti1 O6",
"formula_reduced": "LaMg2TiO6",
"formula_anonymous": "ABC2D6",
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}
]
}