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{
"id": "mp-1227584",
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"elements": [
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"formula_full": "Ca8 Al9 Fe3 Si12 H4 O52",
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"energy": -686.3200717599999,
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"spacegroup": 6
},
{
"id": "mp-1217202",
"created_at": "2022-09-04T14:39:32.092157Z",
"structure_string": "Ti3 Cr9 Si4\n1.0\n4.637710 0.000000 0.000000\n0.000000 4.621463 0.000408\n0.000000 0.000788 9.205166\nTi Cr Si\n3 9 4\ndirect\n0.000000 0.499508 0.376551 Ti\n0.000000 0.503259 0.872173 Ti\n0.500000 0.248066 0.001084 Ti\n0.500000 0.243954 0.500482 Cr\n0.746591 0.998939 0.252297 Cr\n0.747142 0.999536 0.746738 Cr\n0.000000 0.501871 0.126881 Cr\n0.000000 0.498779 0.623138 Cr\n0.500000 0.751988 0.000610 Cr\n0.500000 0.755235 0.500147 Cr\n0.253409 0.998939 0.252297 Cr\n0.252858 0.999536 0.746738 Cr\n0.500000 0.502363 0.251527 Si\n0.500000 0.501238 0.744642 Si\n0.000000 0.996451 0.002370 Si\n0.000000 0.000337 0.502325 Si\n",
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"elements": [
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"density": 6.092811238427116,
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"volume": 197.29436897518053,
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"formula_full": "Ti3 Cr9 Si4",
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{
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"created_at": "2022-09-04T14:39:32.134492Z",
"structure_string": "Li6 Mn2 Fe4 B6 O18\n1.0\n6.287816 0.000000 0.000000\n0.000000 8.261999 0.000000\n0.000000 4.129879 7.161992\nLi Mn Fe B O\n6 2 4 6 18\ndirect\n0.749641 0.715564 0.301631 Li\n0.250359 0.715564 0.301631 Li\n0.749027 0.983176 0.715111 Li\n0.250973 0.983176 0.715111 Li\n0.248765 0.301436 0.984200 Li\n0.751235 0.301436 0.984200 Li\n0.500000 0.626636 0.012270 Mn\n0.000000 0.360386 0.627112 Mn\n0.000000 0.634169 0.006733 Fe\n0.500000 0.358852 0.634209 Fe\n0.000000 0.007959 0.360079 Fe\n0.500000 0.008130 0.359333 Fe\n0.000000 0.999451 0.003484 B\n0.500000 0.001677 0.998383 B\n0.749969 0.667761 0.665072 B\n0.250031 0.667761 0.665072 B\n0.749967 0.331890 0.333878 B\n0.250033 0.331890 0.333878 B\n0.500000 0.892469 0.192113 O\n0.000000 0.888398 0.196969 O\n0.749754 0.861922 0.557450 O\n0.250246 0.861922 0.557450 O\n0.000000 0.914928 0.892538 O\n0.500000 0.919361 0.887611 O\n0.745859 0.560057 0.579243 O\n0.254141 0.560057 0.579243 O\n0.754286 0.581633 0.858714 O\n0.245714 0.581633 0.858714 O\n0.752826 0.525780 0.220630 O\n0.247174 0.525780 0.220630 O\n0.000000 0.192490 0.920197 O\n0.500000 0.196644 0.915086 O\n0.750295 0.218082 0.253842 O\n0.249705 0.218082 0.253842 O\n0.253217 0.251925 0.527171 O\n0.746783 0.251925 0.527171 O\n",
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"density": 3.2480063365302367,
"density_atomic": 0.09675729236182501,
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"formula_full": "Li6 Mn2 Fe4 B6 O18",
"formula_reduced": "Li3MnFe2(BO3)3",
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"spacegroup": 6
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{
"id": "mp-1224559",
"created_at": "2022-09-04T14:39:33.485333Z",
"structure_string": "Hf20 Co5 P11\n1.0\n3.594152 0.000000 0.000000\n0.000000 10.224633 0.000000\n0.000000 0.076795 17.080650\nHf Co P\n20 5 11\ndirect\n0.000000 0.014545 0.228727 Hf\n0.000000 0.487336 0.727863 Hf\n0.500000 0.987842 0.772247 Hf\n0.500000 0.512161 0.267622 Hf\n0.000000 0.380199 0.027203 Hf\n0.000000 0.121507 0.523499 Hf\n0.500000 0.621077 0.978004 Hf\n0.500000 0.878538 0.476834 Hf\n0.000000 0.745675 0.332097 Hf\n0.000000 0.753670 0.831881 Hf\n0.500000 0.253002 0.668011 Hf\n0.500000 0.250312 0.168366 Hf\n0.000000 0.440778 0.423074 Hf\n0.000000 0.060597 0.923556 Hf\n0.500000 0.560818 0.576040 Hf\n0.500000 0.940193 0.076306 Hf\n0.000000 0.678464 0.132352 Hf\n0.000000 0.815349 0.631603 Hf\n0.500000 0.314997 0.867553 Hf\n0.500000 0.183600 0.368883 Hf\n0.000000 0.132945 0.087855 Co\n0.000000 0.366311 0.588187 Co\n0.500000 0.864914 0.911151 Co\n0.500000 0.632960 0.413641 Co\n0.500000 0.496669 0.113510 Co\n0.000000 0.689129 0.490559 P\n0.000000 0.812222 0.990885 P\n0.500000 0.311871 0.509163 P\n0.500000 0.187107 0.007785 P\n0.000000 0.312754 0.283312 P\n0.000000 0.185637 0.782169 P\n0.500000 0.685300 0.717718 P\n0.500000 0.818018 0.218220 P\n0.000000 0.993853 0.384376 P\n0.000000 0.504131 0.883830 P\n0.500000 0.005517 0.615920 P\n",
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{
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"structure_string": "Cd2 Ga1 Ag1 Se2 S2\n1.0\n-4.167966 0.000000 0.000000\n0.000000 -0.038399 -6.903600\n0.000000 -7.343452 -0.040526\nCd Ga Ag Se S\n2 1 1 2 2\ndirect\n0.500000 0.044523 0.172687 Cd\n0.500000 0.513905 0.842096 Cd\n0.000000 0.021916 0.666405 Ga\n0.000000 0.504890 0.317652 Ag\n0.000000 0.372369 0.659179 Se\n0.000000 0.888632 0.359618 Se\n0.500000 0.404310 0.162723 S\n0.500000 0.904456 0.819640 S\n",
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{
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{
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}