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{
"id": "mp-758349",
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"structure_string": "K4 Fe4 P16 H16 O56\n1.0\n0.996757 0.920609 7.882120\n7.295410 7.413879 0.113276\n-13.184937 7.192589 -0.046082\nK Fe P H O\n4 4 16 16 56\ndirect\n0.000003 0.249964 0.749990 K\n0.999997 0.499998 0.499991 K\n0.000023 0.999956 0.000006 K\n0.999991 0.750022 0.250010 K\n0.000124 0.625051 0.874987 Fe\n0.999876 0.875078 0.624976 Fe\n0.999896 0.375143 0.125007 Fe\n0.000013 0.124942 0.374899 Fe\n0.319026 0.502237 0.728733 P\n0.319035 0.752267 0.478736 P\n0.318984 0.252243 0.978737 P\n0.319053 0.002297 0.228716 P\n0.680953 0.997688 0.771248 P\n0.680981 0.247752 0.521258 P\n0.681029 0.747727 0.021285 P\n0.680968 0.497747 0.271288 P\n0.231859 0.802612 0.799573 P\n0.231832 0.052674 0.549570 P\n0.231849 0.552607 0.049584 P\n0.231833 0.302715 0.299543 P\n0.768234 0.697287 0.700422 P\n0.768189 0.947348 0.450427 P\n0.768172 0.447321 0.950405 P\n0.768112 0.197371 0.200421 P\n0.418016 0.858598 0.917623 H\n0.418079 0.108542 0.667636 H\n0.418045 0.608567 0.167634 H\n0.418025 0.358603 0.417600 H\n0.581984 0.641428 0.582394 H\n0.581984 0.891467 0.332390 H\n0.581891 0.391450 0.832349 H\n0.581961 0.141416 0.082385 H\n0.383284 0.421333 0.579393 H\n0.383295 0.671328 0.329377 H\n0.383273 0.171331 0.829394 H\n0.383314 0.921335 0.079382 H\n0.616706 0.078682 0.920606 H\n0.616719 0.328686 0.670607 H\n0.616713 0.828690 0.170614 H\n0.616715 0.578685 0.420618 H\n0.158289 0.493922 0.774821 O\n0.158321 0.743922 0.524854 O\n0.158207 0.243946 0.024813 O\n0.158267 0.993943 0.274790 O\n0.841713 0.006077 0.725203 O\n0.841723 0.256057 0.475160 O\n0.841748 0.756059 0.975196 O\n0.841733 0.506077 0.225201 O\n0.482518 0.413915 0.746705 O\n0.482559 0.663960 0.496682 O\n0.482520 0.163954 0.996700 O\n0.482536 0.913978 0.246697 O\n0.517370 0.085898 0.753244 O\n0.517472 0.336075 0.503293 O\n0.517607 0.836195 0.003415 O\n0.517552 0.586201 0.253374 O\n0.080932 0.783649 0.849870 O\n0.080908 0.033599 0.599816 O\n0.080894 0.533611 0.099830 O\n0.080975 0.283640 0.349859 O\n0.919092 0.716332 0.650134 O\n0.919112 0.966394 0.400181 O\n0.919085 0.466418 0.900191 O\n0.919041 0.216377 0.150135 O\n0.813938 0.633808 0.779758 O\n0.814045 0.883720 0.529696 O\n0.814029 0.383721 0.029704 O\n0.813815 0.133931 0.279766 O\n0.186093 0.866032 0.720233 O\n0.185935 0.116260 0.470283 O\n0.186008 0.616079 0.970271 O\n0.186041 0.366255 0.220244 O\n0.353093 0.657304 0.764066 O\n0.353094 0.907381 0.514023 O\n0.353072 0.407363 0.014038 O\n0.353077 0.157416 0.264017 O\n0.646997 0.842527 0.735974 O\n0.646918 0.092609 0.485981 O\n0.646895 0.592628 0.985985 O\n0.646877 0.342697 0.235956 O\n0.343662 0.894085 0.868325 O\n0.343710 0.144075 0.618314 O\n0.343648 0.644092 0.118335 O\n0.343686 0.394140 0.368297 O\n0.656330 0.605875 0.631686 O\n0.656357 0.855915 0.381681 O\n0.656252 0.355927 0.881683 O\n0.656293 0.105884 0.131691 O\n0.283260 0.474262 0.621484 O\n0.283248 0.724265 0.371481 O\n0.283265 0.224258 0.871480 O\n0.283250 0.974256 0.121476 O\n0.716695 0.025722 0.878512 O\n0.716716 0.275715 0.628516 O\n0.716755 0.775695 0.128537 O\n0.716731 0.525713 0.378531 O\n",
"nsites": 96,
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"elements": [
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"chemical_system": "Fe-H-K-O-P",
"density": 2.5113831929199435,
"density_atomic": 0.08122729421401377,
"volume": 1181.8687416456814,
"volume_molar": 7.4139374187858005,
"formula_full": "K4 Fe4 P16 H16 O56",
"formula_reduced": "KFeP4(H2O7)2",
"formula_anonymous": "ABC4D4E14",
"energy": -673.46098682,
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"energy_uncorrected": -625.96498682,
"band_gap": 2.6574,
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"updated_at": "2021-11-28T01:37:51.479000Z",
"spacegroup": 2
},
{
"id": "mp-1247612",
"created_at": "2022-09-04T14:47:08.074662Z",
"structure_string": "Ca4 Mn4 O11\n1.0\n-3.840893 -3.840893 0.000000\n-3.840893 3.840893 0.000000\n0.000000 0.000000 -7.634290\nCa Mn O\n4 4 11\ndirect\n0.500000 0.000000 0.750000 Ca\n0.500000 0.000000 0.250000 Ca\n0.000000 0.500000 0.750000 Ca\n0.000000 0.500000 0.250000 Ca\n0.000000 0.000000 0.005574 Mn\n0.000000 0.000000 0.494426 Mn\n0.500000 0.500000 0.992827 Mn\n0.500000 0.500000 0.507173 Mn\n0.000000 0.000000 0.250000 O\n0.500000 0.500000 0.750000 O\n0.500000 0.500000 0.250000 O\n0.754771 0.754771 0.977107 O\n0.754771 0.754771 0.522893 O\n0.245229 0.245229 0.977107 O\n0.245229 0.245229 0.522893 O\n0.754771 0.245229 0.977107 O\n0.754771 0.245229 0.522893 O\n0.245229 0.754771 0.977107 O\n0.245229 0.754771 0.522893 O\n",
"nsites": 19,
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"elements": [
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"Mn",
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],
"chemical_system": "Ca-Mn-O",
"density": 4.099263130146783,
"density_atomic": 0.08435105807217136,
"volume": 225.24910101001302,
"volume_molar": 7.139377854451349,
"formula_full": "Ca4 Mn4 O11",
"formula_reduced": "Ca4Mn4O11",
"formula_anonymous": "A4B4C11",
"energy": -145.85589935000002,
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"updated_at": "2021-11-28T01:37:55.673000Z",
"spacegroup": 123
},
{
"id": "mp-1186101",
"created_at": "2022-09-04T14:47:08.073259Z",
"structure_string": "Na1 Ag1 O3\n1.0\n4.112418 0.000000 0.000000\n0.000000 4.112418 0.000000\n0.000000 0.000000 4.112418\nNa Ag O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ag\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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"density": 4.270328335252566,
"density_atomic": 0.07189161670720791,
"volume": 69.5491383976443,
"volume_molar": 8.376694023346696,
"formula_full": "Na1 Ag1 O3",
"formula_reduced": "NaAgO3",
"formula_anonymous": "ABC3",
"energy": -21.06330078,
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"updated_at": "2021-11-28T01:37:53.097000Z",
"spacegroup": 221
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{
"id": "mp-530539",
"created_at": "2022-09-04T14:47:08.072830Z",
"structure_string": "Sr16 U8 O36\n1.0\n-8.701604 0.000000 0.000000\n4.183789 9.688021 0.000000\n-0.210887 -3.818375 -11.640155\nSr U O\n16 8 36\ndirect\n0.335872 0.669357 0.164661 Sr\n0.440887 0.355246 0.101373 Sr\n0.715849 0.984561 0.239772 Sr\n0.664128 0.330643 0.835339 Sr\n0.962081 0.348884 0.090155 Sr\n0.779338 0.018986 0.770512 Sr\n0.000000 0.000000 0.000000 Sr\n0.220662 0.981014 0.229488 Sr\n0.037919 0.651116 0.909845 Sr\n0.000000 0.000000 0.500000 Sr\n0.284151 0.015439 0.760228 Sr\n0.111485 0.688114 0.435163 Sr\n0.559113 0.644754 0.898627 Sr\n0.375098 0.318321 0.573074 Sr\n0.624902 0.681679 0.426926 Sr\n0.888515 0.311886 0.564837 Sr\n0.169711 0.337826 0.335356 U\n0.666034 0.331216 0.332586 U\n0.832703 0.666244 0.170448 U\n0.500000 0.000000 0.000000 U\n0.167297 0.333756 0.829552 U\n0.830289 0.662174 0.664644 U\n0.333966 0.668784 0.667414 U\n0.500000 0.000000 0.500000 U\n0.599435 0.660684 0.221528 O\n0.753011 0.438664 0.204286 O\n0.382690 0.886104 0.331350 O\n0.523489 0.133473 0.192753 O\n0.878630 0.266971 0.329071 O\n0.179512 0.509251 0.283139 O\n0.508984 0.831844 0.055981 O\n0.764258 0.082362 0.001037 O\n0.940310 0.340044 0.884007 O\n0.154833 0.222982 0.162153 O\n0.275474 0.444175 0.003777 O\n0.910507 0.878991 0.151377 O\n0.089493 0.121009 0.848623 O\n0.724526 0.555825 0.996223 O\n0.845167 0.777018 0.837847 O\n0.059690 0.659956 0.115993 O\n0.235742 0.917638 0.998963 O\n0.491016 0.168156 0.944019 O\n0.820488 0.490749 0.716861 O\n0.121370 0.733029 0.670929 O\n0.272720 0.003727 0.554725 O\n0.476511 0.866527 0.807247 O\n0.617310 0.113896 0.668650 O\n0.246989 0.561336 0.795714 O\n0.421487 0.777602 0.538729 O\n0.065654 0.230827 0.654701 O\n0.190690 0.467994 0.521120 O\n0.400565 0.339316 0.778472 O\n0.540943 0.596539 0.655446 O\n0.841556 0.834225 0.611723 O\n0.158444 0.165775 0.388277 O\n0.459057 0.403461 0.344554 O\n0.809310 0.532006 0.478880 O\n0.934346 0.769173 0.345299 O\n0.578513 0.222398 0.461271 O\n0.727280 0.996273 0.445275 O\n",
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],
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"formula_full": "Sr16 U8 O36",
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"energy": -509.73619547,
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"spacegroup": 2
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{
"id": "mp-972495",
"created_at": "2022-09-04T14:47:08.071623Z",
"structure_string": "U1 Sn1\n1.0\n1.555523 -2.694244 0.000000\n1.555523 2.694244 0.000000\n0.000000 0.000000 5.480864\nU Sn\n1 1\ndirect\n0.000000 0.000000 0.000000 U\n0.333333 0.666667 0.500000 Sn\n",
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"updated_at": "2021-11-28T01:37:59.108000Z",
"spacegroup": 187
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{
"id": "mp-23133",
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"structure_string": "Sr2 Cu3 Br2 O4\n1.0\n-2.759395 2.759395 6.849066\n2.759395 -2.759395 6.849066\n2.759395 2.759395 -6.849066\nSr Cu Br O\n2 3 2 4\ndirect\n0.369391 0.369391 0.000000 Sr\n0.630609 0.630609 0.000000 Sr\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.750000 0.250000 0.500000 Br\n0.250000 0.750000 0.500000 Br\n0.750172 0.750172 0.500343 O\n0.249828 0.249828 0.499657 O\n0.249828 0.750172 0.000000 O\n0.750172 0.249828 0.000000 O\n",
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"formula_full": "Sr2 Cu3 Br2 O4",
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{
"id": "mp-23803",
"created_at": "2022-09-04T14:47:08.070256Z",
"structure_string": "Ga2 H2 O4\n1.0\n3.003951 0.000000 0.000000\n0.000000 4.391044 0.000000\n0.000000 0.000000 4.988456\nGa H O\n2 2 4\ndirect\n0.500000 0.221997 0.501880 Ga\n0.000000 0.778003 0.001880 Ga\n0.500000 0.308808 0.018899 H\n0.000000 0.691192 0.518899 H\n0.000000 0.502394 0.641362 O\n0.500000 0.497606 0.141362 O\n0.000000 0.991136 0.351159 O\n0.500000 0.008864 0.851159 O\n",
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"formula_full": "Ga2 H2 O4",
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{
"id": "mp-1220010",
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"structure_string": "Pr1 Ga3 Ni1\n1.0\n4.184012 0.000000 0.000000\n0.000000 4.184012 0.000000\n2.092006 2.092006 5.259671\nPr Ga Ni\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.380123 0.380123 0.239754 Ga\n0.619877 0.619877 0.760246 Ga\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ni\n",
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{
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{
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"structure_string": "Ba1 Sn1 F6\n1.0\n3.337829 -3.803916 0.000000\n3.337829 3.803916 0.000000\n-0.997257 0.000000 4.961487\nBa Sn F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Sn\n0.817758 0.429636 0.747400 F\n0.747400 0.817758 0.429636 F\n0.570364 0.252600 0.182242 F\n0.252600 0.182242 0.570364 F\n0.182242 0.570364 0.252600 F\n0.429636 0.747400 0.817758 F\n",
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{
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"structure_string": "Li7 Mn14 O32\n1.0\n19.096301 -2.916416 0.000000\n19.096301 2.916416 0.000000\n18.650901 0.000000 5.031706\nLi Mn O\n7 14 32\ndirect\n0.403968 0.403968 0.403968 Li\n0.094349 0.094349 0.094349 Li\n0.845313 0.845313 0.845313 Li\n0.905889 0.905889 0.905889 Li\n0.154731 0.154731 0.154731 Li\n0.595473 0.595473 0.595473 Li\n0.655243 0.655243 0.655243 Li\n0.873235 0.873235 0.380264 Mn\n0.380264 0.873235 0.873235 Mn\n0.117666 0.627590 0.627590 Mn\n0.000554 0.000554 0.000554 Mn\n0.627590 0.117666 0.627590 Mn\n0.873235 0.380264 0.873235 Mn\n0.627590 0.627590 0.117666 Mn\n0.499976 0.499976 0.499976 Mn\n0.372326 0.882371 0.372326 Mn\n0.372326 0.372326 0.882371 Mn\n0.127765 0.617943 0.127765 Mn\n0.617943 0.127765 0.127765 Mn\n0.882371 0.372326 0.372326 Mn\n0.127765 0.127765 0.617943 Mn\n0.167446 0.731615 0.167446 O\n0.731615 0.167446 0.167446 O\n0.040459 0.567339 0.567339 O\n0.690677 0.690677 0.690677 O\n0.567339 0.040459 0.567339 O\n0.567339 0.567339 0.040459 O\n0.932719 0.932719 0.459738 O\n0.167446 0.167446 0.731615 O\n0.226961 0.668890 0.668890 O\n0.459738 0.932719 0.932719 O\n0.809527 0.809527 0.809527 O\n0.059837 0.059837 0.059837 O\n0.440497 0.440497 0.440497 O\n0.331024 0.331025 0.773029 O\n0.331025 0.773029 0.331024 O\n0.067138 0.540410 0.067138 O\n0.668890 0.226961 0.668890 O\n0.932719 0.459738 0.932719 O\n0.668890 0.668890 0.226961 O\n0.559446 0.559446 0.559446 O\n0.940449 0.940449 0.940449 O\n0.190438 0.190438 0.190438 O\n0.773029 0.331025 0.331025 O\n0.540410 0.067138 0.067138 O\n0.067138 0.067138 0.540410 O\n0.830920 0.830920 0.272645 O\n0.433136 0.433136 0.958633 O\n0.433136 0.958633 0.433136 O\n0.958633 0.433136 0.433136 O\n0.308895 0.308895 0.308895 O\n0.272645 0.830920 0.830920 O\n0.830920 0.272645 0.830920 O\n",
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{
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"structure_string": "K1 Cu4 Se3\n1.0\n4.007831 0.000000 0.000000\n0.000000 4.007831 0.000000\n0.000000 0.000000 9.867752\nK Cu Se\n1 4 3\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.161994 Cu\n0.000000 0.500000 0.838006 Cu\n0.500000 0.000000 0.838006 Cu\n0.000000 0.500000 0.161994 Cu\n0.000000 0.000000 0.301916 Se\n0.000000 0.000000 0.698084 Se\n0.500000 0.500000 0.000000 Se\n",
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]
}