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{
"id": "mp-1177356",
"created_at": "2022-09-04T14:47:46.466587Z",
"structure_string": "Li4 Nb3 V3 Fe2 O16\n1.0\n3.070071 5.253334 0.000000\n-3.070071 5.253334 0.000000\n0.000000 0.125851 9.894073\nLi Nb V Fe O\n4 3 3 2 16\ndirect\n0.331865 0.331865 0.098982 Li\n0.992723 0.992723 0.000965 Li\n0.987568 0.987568 0.505911 Li\n0.665540 0.665540 0.614418 Li\n0.169528 0.169528 0.785739 Nb\n0.836460 0.342661 0.286600 Nb\n0.342661 0.836460 0.286600 Nb\n0.663835 0.166939 0.784708 V\n0.166939 0.663835 0.784708 V\n0.826936 0.826936 0.290277 V\n0.348339 0.348339 0.520229 Fe\n0.673621 0.673621 0.996914 Fe\n0.673697 0.174685 0.402698 O\n0.481402 0.481402 0.662878 O\n0.327893 0.327893 0.898045 O\n0.004405 0.004405 0.683926 O\n0.002735 0.002735 0.188035 O\n0.174685 0.673697 0.402698 O\n0.476284 0.041831 0.656982 O\n0.041831 0.476284 0.656982 O\n0.841181 0.841181 0.889773 O\n0.161680 0.161680 0.400216 O\n0.969303 0.501588 0.164265 O\n0.501588 0.969303 0.164265 O\n0.658347 0.658347 0.404333 O\n0.846928 0.316479 0.894166 O\n0.515850 0.515850 0.172687 O\n0.316479 0.846928 0.894166 O\n",
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},
{
"id": "mp-1209251",
"created_at": "2022-09-04T14:47:46.469676Z",
"structure_string": "Rb1 Al1 Se2 O8\n1.0\n-2.546753 -4.411105 0.000000\n-2.546753 4.411105 0.000000\n0.000000 0.000000 -8.914435\nRb Al Se O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.802105 Se\n0.333333 0.666667 0.197895 Se\n0.925050 0.244600 0.860825 O\n0.319549 0.074950 0.860825 O\n0.680451 0.755400 0.139175 O\n0.755400 0.680451 0.860825 O\n0.244600 0.925050 0.139175 O\n0.074950 0.319549 0.139175 O\n0.666667 0.333333 0.617477 O\n0.333333 0.666667 0.382523 O\n",
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"volume": 200.28943451129086,
"volume_molar": 10.05142639473163,
"formula_full": "Rb1 Al1 Se2 O8",
"formula_reduced": "RbAl(SeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -72.41704804999999,
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"spacegroup": 150
},
{
"id": "mp-1218821",
"created_at": "2022-09-04T14:47:46.486500Z",
"structure_string": "Sr2 Fe1 Sn1 O6\n1.0\n5.690435 0.000000 0.000000\n0.000000 5.690435 0.000000\n0.000000 0.000000 4.036291\nSr Fe Sn O\n2 1 1 6\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Sn\n0.244793 0.244793 0.500000 O\n0.755207 0.755207 0.500000 O\n0.755207 0.244793 0.500000 O\n0.244793 0.755207 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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"density_atomic": 0.0765114789138478,
"volume": 130.69934266020445,
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"formula_full": "Sr2 Fe1 Sn1 O6",
"formula_reduced": "Sr2FeSnO6",
"formula_anonymous": "ABC2D6",
"energy": -69.30371507000001,
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"updated_at": "2021-11-28T01:38:18.601000Z",
"spacegroup": 123
},
{
"id": "mp-1016622",
"created_at": "2022-09-04T14:47:46.519954Z",
"structure_string": "Mg12 Nb2 Mo2\n1.0\n4.980077 0.000000 0.000000\n0.000000 5.759181 0.000000\n0.000000 0.000000 11.066088\nMg Nb Mo\n12 2 2\ndirect\n0.500000 0.249676 0.423148 Mg\n0.500000 0.750324 0.423148 Mg\n0.000000 0.746599 0.086252 Mg\n0.000000 0.253401 0.086252 Mg\n0.000000 0.000000 0.319812 Mg\n0.000000 0.500000 0.315710 Mg\n0.500000 0.749676 0.923148 Mg\n0.500000 0.250324 0.923148 Mg\n0.000000 0.246599 0.586252 Mg\n0.000000 0.753401 0.586252 Mg\n0.000000 0.500000 0.819812 Mg\n0.000000 0.000000 0.815710 Mg\n0.500000 0.000000 0.172342 Nb\n0.500000 0.500000 0.672342 Nb\n0.500000 0.500000 0.173332 Mo\n0.500000 0.000000 0.673332 Mo\n",
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"elements": [
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"density_atomic": 0.0504114370348704,
"volume": 317.3882940280505,
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"formula_full": "Mg12 Nb2 Mo2",
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"spacegroup": 38
},
{
"id": "mp-863428",
"created_at": "2022-09-04T14:47:46.472416Z",
"structure_string": "Li12 Fe6 Si12 O36\n1.0\n0.000000 10.698947 11.990945\n3.163784 0.000000 11.990945\n3.163784 10.698947 0.000000\nLi Fe Si O\n12 6 12 36\ndirect\n0.988492 0.988492 0.511508 Li\n0.650529 0.650529 0.849471 Li\n0.087308 0.454348 0.543393 Li\n0.795080 0.070492 0.924464 Li\n0.325536 0.040036 0.454920 Li\n0.706607 0.335050 0.162692 Li\n0.738492 0.738492 0.261508 Li\n0.400529 0.400529 0.599471 Li\n0.335050 0.706607 0.795652 Li\n0.040036 0.325536 0.179508 Li\n0.070492 0.795080 0.209964 Li\n0.454348 0.087308 0.914950 Li\n0.868720 0.868720 0.631280 Fe\n0.921730 0.225418 0.744910 Fe\n0.505090 0.142058 0.328270 Fe\n0.618720 0.618720 0.381280 Fe\n0.142058 0.505090 0.024582 Fe\n0.225418 0.921730 0.107942 Fe\n0.163750 0.163750 0.336250 Si\n0.486046 0.486046 0.013954 Si\n0.562198 0.955000 0.053598 Si\n0.285795 0.579718 0.430968 Si\n0.819032 0.546481 0.964205 Si\n0.196402 0.820797 0.687802 Si\n0.913750 0.913750 0.086250 Si\n0.236046 0.236046 0.763954 Si\n0.820797 0.196402 0.295000 Si\n0.546481 0.819032 0.670282 Si\n0.579718 0.285795 0.703519 Si\n0.955000 0.562198 0.429203 Si\n0.427357 0.983417 0.086162 O\n0.748047 0.291877 0.776503 O\n0.604947 0.019351 0.923806 O\n0.026187 0.829781 0.606985 O\n0.467109 0.422105 0.159927 O\n0.179202 0.083048 0.451616 O\n0.805448 0.678511 0.890883 O\n0.762819 0.500532 0.925937 O\n0.398499 0.123567 0.304543 O\n0.945457 0.076609 0.851501 O\n0.324063 0.439287 0.487181 O\n0.359117 0.624842 0.444552 O\n0.798384 0.963866 0.070798 O\n0.090073 0.299140 0.782891 O\n0.643015 0.712953 0.223813 O\n0.326194 0.798104 0.645053 O\n0.473497 0.066426 0.501953 O\n0.163838 0.746937 0.822643 O\n0.746937 0.163838 0.266583 O\n0.066426 0.473497 0.958123 O\n0.798104 0.326194 0.230649 O\n0.712953 0.643015 0.420219 O\n0.299140 0.090073 0.827895 O\n0.963866 0.798384 0.166952 O\n0.624842 0.359117 0.571489 O\n0.439287 0.324063 0.749468 O\n0.076609 0.945457 0.126433 O\n0.123567 0.398499 0.173391 O\n0.500532 0.762819 0.810713 O\n0.678511 0.805448 0.625158 O\n0.083048 0.179202 0.286134 O\n0.422105 0.467109 0.950860 O\n0.829781 0.026187 0.537047 O\n0.019351 0.604947 0.451896 O\n0.291877 0.748047 0.183574 O\n0.983417 0.427357 0.503063 O\n",
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],
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"density": 2.7234250117420675,
"density_atomic": 0.08130414130889056,
"volume": 811.7667678114071,
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"formula_full": "Li12 Fe6 Si12 O36",
"formula_reduced": "Li2Fe(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -495.01384449,
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"spacegroup": 43
},
{
"id": "mp-16183",
"created_at": "2022-09-04T14:47:46.473830Z",
"structure_string": "Tl4 B4 Se14\n1.0\n3.714391 7.826026 0.000000\n-3.714391 7.826026 0.000000\n0.000000 6.353146 10.627649\nTl B Se\n4 4 14\ndirect\n0.107631 0.679431 0.536163 Tl\n0.320569 0.892369 0.963837 Tl\n0.892369 0.320569 0.463837 Tl\n0.679431 0.107631 0.036163 Tl\n0.605180 0.162168 0.349494 B\n0.837832 0.394820 0.150506 B\n0.394820 0.837832 0.650506 B\n0.162168 0.605180 0.849494 B\n0.182838 0.559669 0.021345 Se\n0.440331 0.817162 0.478655 Se\n0.817162 0.440331 0.978655 Se\n0.559669 0.182838 0.521345 Se\n0.142804 0.393260 0.831623 Se\n0.606740 0.857196 0.668377 Se\n0.857196 0.606740 0.168377 Se\n0.393260 0.142804 0.331623 Se\n0.939860 0.891820 0.773443 Se\n0.108180 0.060140 0.726557 Se\n0.060140 0.108180 0.226557 Se\n0.891820 0.939860 0.273443 Se\n0.458355 0.541645 0.750000 Se\n0.541645 0.458355 0.250000 Se\n",
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{
"id": "mp-1111360",
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"structure_string": "Li2 Cu1 As1 F6\n1.0\n0.000000 4.193867 4.193867\n4.193867 0.000000 4.193867\n4.193867 4.193867 0.000000\nLi Cu As F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 As\n0.246203 0.246203 0.753797 F\n0.246203 0.753797 0.753797 F\n0.753797 0.753797 0.246203 F\n0.246203 0.753797 0.246203 F\n0.753797 0.246203 0.753797 F\n0.753797 0.246203 0.246203 F\n",
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{
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"created_at": "2022-09-04T14:47:46.477076Z",
"structure_string": "Ti4 Ni2 P4 O20\n1.0\n7.360966 0.000000 0.000000\n0.000000 6.503081 0.000000\n0.000000 0.098384 7.360421\nTi Ni P O\n4 2 4 20\ndirect\n0.223988 0.763697 0.659133 Ti\n0.276012 0.763697 0.159133 Ti\n0.723988 0.236303 0.840867 Ti\n0.776012 0.236303 0.340867 Ti\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.625890 0.744391 0.872505 P\n0.874110 0.744391 0.372505 P\n0.125890 0.255609 0.627495 P\n0.374110 0.255609 0.127495 P\n0.738991 0.942620 0.857257 O\n0.761009 0.942620 0.357257 O\n0.160055 0.727089 0.886179 O\n0.989445 0.749992 0.547395 O\n0.339945 0.727089 0.386179 O\n0.510555 0.749992 0.047395 O\n0.498748 0.721317 0.705207 O\n0.001252 0.721317 0.205207 O\n0.756144 0.559603 0.877411 O\n0.743856 0.559603 0.377411 O\n0.256144 0.440397 0.622589 O\n0.243856 0.440397 0.122589 O\n0.998748 0.278683 0.794793 O\n0.501252 0.278683 0.294793 O\n0.489445 0.250008 0.952605 O\n0.660055 0.272911 0.613821 O\n0.010555 0.250008 0.452605 O\n0.839945 0.272911 0.113821 O\n0.238991 0.057380 0.642743 O\n0.261009 0.057380 0.142743 O\n",
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{
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"structure_string": "Te6 As4 O22\n1.0\n-6.682768 0.000000 0.000000\n1.694878 7.653843 0.000000\n-0.039011 -4.003136 -9.883189\nTe As O\n6 4 22\ndirect\n0.312610 0.249331 0.521638 Te\n0.687390 0.750669 0.478362 Te\n0.206926 0.537338 0.800022 Te\n0.793074 0.462662 0.199978 Te\n0.232521 0.109581 0.840679 Te\n0.767479 0.890419 0.159321 Te\n0.684755 0.404910 0.887903 As\n0.315245 0.595090 0.112097 As\n0.811237 0.113969 0.605949 As\n0.188763 0.886031 0.394051 As\n0.797993 0.353939 0.054000 O\n0.202007 0.646061 0.946000 O\n0.257777 0.348732 0.688835 O\n0.742223 0.651268 0.311165 O\n0.525431 0.567781 0.847429 O\n0.474569 0.432219 0.152571 O\n0.297213 0.034058 0.683409 O\n0.702787 0.965942 0.316591 O\n0.913920 0.067960 0.770359 O\n0.086080 0.932040 0.229641 O\n0.994072 0.205650 0.487435 O\n0.005928 0.794350 0.512565 O\n0.170882 0.289120 0.928297 O\n0.829118 0.710880 0.071703 O\n0.555903 0.190441 0.885226 O\n0.444097 0.809559 0.114774 O\n0.649361 0.274596 0.554783 O\n0.350639 0.725404 0.445217 O\n0.871191 0.504193 0.775229 O\n0.128809 0.495807 0.224771 O\n0.676686 0.902859 0.594543 O\n0.323314 0.097141 0.405457 O\n",
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"formula_full": "Te6 As4 O22",
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