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{
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"results": [
{
"id": "mp-1215002",
"created_at": "2022-09-04T14:41:31.744183Z",
"structure_string": "Ag4 H16 C4 S4 N10 Cl2 O6\n1.0\n6.534733 0.000000 0.000000\n1.720797 7.699589 0.000000\n1.522594 1.281215 11.926373\nAg H C S N Cl O\n4 16 4 4 10 2 6\ndirect\n0.575046 0.667328 0.064846 Ag\n0.424954 0.332672 0.935154 Ag\n0.011761 0.627591 0.845067 Ag\n0.988239 0.372409 0.154933 Ag\n0.267277 0.583870 0.260617 H\n0.732723 0.416130 0.739383 H\n0.512228 0.025899 0.645244 H\n0.487772 0.974101 0.354756 H\n0.230533 0.007312 0.314498 H\n0.769467 0.992688 0.685502 H\n0.754356 0.299430 0.428942 H\n0.245644 0.700570 0.571058 H\n0.762474 0.023929 0.226078 H\n0.237526 0.976071 0.773922 H\n0.714401 0.116653 0.088883 H\n0.285599 0.883347 0.911117 H\n0.498332 0.254478 0.459826 H\n0.501668 0.745522 0.540174 H\n0.221107 0.424915 0.372026 H\n0.778893 0.575085 0.627974 H\n0.453110 0.074884 0.192250 C\n0.546890 0.925116 0.807750 C\n0.528994 0.450197 0.333960 C\n0.471006 0.549803 0.666040 C\n0.298642 0.428732 0.745765 S\n0.701358 0.571268 0.254235 S\n0.277526 0.138639 0.089732 S\n0.722474 0.861361 0.910268 S\n0.120411 0.167967 0.559183 N\n0.879589 0.832033 0.440817 N\n0.658232 0.072915 0.167462 N\n0.341768 0.927085 0.832538 N\n0.382963 0.019899 0.295652 N\n0.617037 0.980101 0.704348 N\n0.600792 0.323853 0.412160 N\n0.399208 0.676147 0.587840 N\n0.324322 0.488997 0.321032 N\n0.675678 0.511003 0.678968 N\n0.183316 0.659995 0.057492 Cl\n0.816684 0.340005 0.942508 Cl\n0.319709 0.114892 0.541577 O\n0.680291 0.885108 0.458423 O\n0.026183 0.281219 0.488223 O\n0.973817 0.718781 0.511777 O\n0.021791 0.106711 0.646613 O\n0.978209 0.893289 0.353387 O\n",
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"elements": [
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"H",
"C",
"S",
"N",
"Cl",
"O"
],
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"density_atomic": 0.07665739429229394,
"volume": 600.0725751856686,
"volume_molar": 7.855916334747347,
"formula_full": "Ag4 H16 C4 S4 N10 Cl2 O6",
"formula_reduced": "Ag2H8C2S2N5ClO3",
"formula_anonymous": "AB2C2D2E3F5G8",
"energy": -261.41536536,
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"updated_at": "2021-11-28T01:35:23.693000Z",
"spacegroup": 2
},
{
"id": "mp-1221911",
"created_at": "2022-09-04T14:46:59.519957Z",
"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2\n1.0\n10.461503 0.000000 0.000000\n0.000000 7.431617 0.000000\n0.000000 3.812119 10.401903\nNa Ca Zr Nb Si O F\n4 8 2 2 8 34 2\ndirect\n0.421779 0.957499 0.361835 Na\n0.921779 0.042501 0.638165 Na\n0.568638 0.300573 0.125964 Na\n0.068638 0.699427 0.874036 Na\n0.221383 0.299528 0.158547 Ca\n0.721383 0.700472 0.841453 Ca\n0.190487 0.802354 0.149899 Ca\n0.690487 0.197646 0.850101 Ca\n0.426968 0.433273 0.367312 Ca\n0.926968 0.566727 0.632688 Ca\n0.805775 0.955677 0.349365 Ca\n0.305775 0.044323 0.650635 Ca\n0.809173 0.458648 0.349604 Zr\n0.309173 0.541352 0.650396 Zr\n0.557638 0.794529 0.116813 Nb\n0.057638 0.205471 0.883187 Nb\n0.124848 0.372016 0.430577 Si\n0.624848 0.627984 0.569423 Si\n0.878415 0.804388 0.076627 Si\n0.378415 0.195612 0.923373 Si\n0.125030 0.935472 0.434271 Si\n0.625030 0.064528 0.565729 Si\n0.874013 0.382531 0.070534 Si\n0.374013 0.617469 0.929466 Si\n0.002865 0.937683 0.015902 O\n0.502865 0.062317 0.984098 O\n0.007896 0.312185 0.017928 O\n0.507896 0.687815 0.982072 O\n0.980732 0.859863 0.470542 O\n0.480732 0.140137 0.529458 O\n0.976828 0.408278 0.466151 O\n0.476828 0.591722 0.533849 O\n0.900991 0.614291 0.034742 O\n0.400991 0.385709 0.965258 O\n0.739916 0.891884 0.014716 O\n0.239916 0.108116 0.985284 O\n0.168752 0.975819 0.287362 O\n0.668752 0.024181 0.712638 O\n0.142760 0.136054 0.471554 O\n0.642760 0.863946 0.528446 O\n0.400830 0.267938 0.249865 O\n0.900830 0.732062 0.750135 O\n0.880065 0.738380 0.233670 O\n0.380065 0.261620 0.766330 O\n0.734869 0.589172 0.473284 O\n0.234869 0.410828 0.526716 O\n0.747943 0.355811 0.995851 O\n0.247943 0.644189 0.004149 O\n0.641262 0.567473 0.230047 O\n0.141262 0.432527 0.769953 O\n0.163468 0.487236 0.283702 O\n0.663468 0.512764 0.716298 O\n0.863322 0.291565 0.228947 O\n0.363322 0.708435 0.771053 O\n0.731057 0.198950 0.460240 O\n0.231057 0.801050 0.539760 O\n0.410086 0.762982 0.212160 O\n0.910086 0.237018 0.787840 O\n0.626211 0.962125 0.227295 F\n0.126211 0.037875 0.772705 F\n",
"nsites": 60,
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"elements": [
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"Ca",
"Zr",
"Nb",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-Nb-O-Si-Zr",
"density": 3.2596711543697348,
"density_atomic": 0.07419267800954146,
"volume": 808.7051392360278,
"volume_molar": 8.11689363635793,
"formula_full": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2",
"formula_reduced": "Na2Ca4ZrNbSi4O17F",
"formula_anonymous": "ABCD2E4F4G17",
"energy": -471.56202743,
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"band_gap": 1.8513999999999995,
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"total_magnetization": 9.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.909000Z",
"spacegroup": 4
},
{
"id": "mp-1236476",
"created_at": "2022-09-04T14:47:15.579295Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.891150 0.000000 0.000000\n0.000000 3.907205 0.015722\n0.000000 0.053419 14.924579\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.505297 0.786964 Ba\n0.500000 0.535886 0.125346 Sr\n0.500000 0.518586 0.361128 Li\n0.500000 0.512781 0.537339 Nd\n0.000000 0.062726 0.969825 Tl\n0.000000 0.009677 0.640739 Cu\n0.000000 0.016559 0.409384 Cu\n0.500000 0.010496 0.631741 O\n0.000000 0.509916 0.632451 O\n0.500000 0.016463 0.416020 O\n0.000000 0.516263 0.416339 O\n0.000000 0.990985 0.825341 O\n0.000000 0.976342 0.122678 O\n0.500000 0.415691 0.973664 O\n",
"nsites": 14,
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"elements": [
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"Tl",
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"O"
],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 5.998071314732212,
"density_atomic": 0.06170040726110021,
"volume": 226.9028783028224,
"volume_molar": 9.76029337134819,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
"energy": -84.42679772,
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"updated_at": "2021-11-28T01:38:01.937000Z",
"spacegroup": 6
},
{
"id": "mp-1181575",
"created_at": "2022-09-04T14:42:23.610951Z",
"structure_string": "K3 Na8 Fe1 H12 S6 N2 O36\n1.0\n8.972496 -5.531882 0.000000\n8.972496 5.531882 0.000000\n5.561883 0.000000 8.953930\nK Na Fe H S N O\n3 8 1 12 6 2 36\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.872833 0.872833 0.872833 Na\n0.127167 0.127167 0.127167 Na\n0.726811 0.736759 0.265691 Na\n0.265691 0.726811 0.736759 Na\n0.736759 0.265691 0.726811 Na\n0.273189 0.263241 0.734309 Na\n0.734309 0.273189 0.263241 Na\n0.263241 0.734309 0.273189 Na\n0.000000 0.000000 0.000000 Fe\n0.611498 0.769903 0.037048 H\n0.037048 0.611498 0.769903 H\n0.769903 0.037048 0.611498 H\n0.388502 0.230097 0.962952 H\n0.962952 0.388502 0.230097 H\n0.230097 0.962952 0.388502 H\n0.751720 0.630070 0.036096 H\n0.036096 0.751720 0.630070 H\n0.630070 0.036096 0.751720 H\n0.248280 0.369930 0.963904 H\n0.963904 0.248280 0.369930 H\n0.369930 0.963904 0.248280 H\n0.900050 0.890554 0.377034 S\n0.377034 0.900050 0.890554 S\n0.890554 0.377034 0.900050 S\n0.099950 0.109446 0.622966 S\n0.622966 0.099950 0.109446 S\n0.109446 0.622966 0.099950 S\n0.572928 0.572928 0.572928 N\n0.427072 0.427072 0.427072 N\n0.991256 0.948425 0.213561 O\n0.213561 0.991256 0.948425 O\n0.948425 0.213561 0.991256 O\n0.008744 0.051575 0.786439 O\n0.786439 0.008744 0.051575 O\n0.051575 0.786439 0.008744 O\n0.808430 0.812474 0.386664 O\n0.386664 0.808430 0.812474 O\n0.812474 0.386664 0.808430 O\n0.191571 0.187526 0.613336 O\n0.613336 0.191571 0.187526 O\n0.187526 0.613336 0.191571 O\n0.011715 0.786261 0.457161 O\n0.457161 0.011715 0.786261 O\n0.786261 0.457161 0.011715 O\n0.988285 0.213739 0.542839 O\n0.542839 0.988285 0.213739 O\n0.213739 0.542839 0.988285 O\n0.804674 0.021288 0.432474 O\n0.432474 0.804674 0.021288 O\n0.021288 0.432474 0.804674 O\n0.195326 0.978712 0.567526 O\n0.567526 0.195326 0.978712 O\n0.978712 0.567526 0.195326 O\n0.729905 0.048349 0.711818 O\n0.711818 0.729905 0.048349 O\n0.048349 0.711818 0.729905 O\n0.270095 0.951651 0.288182 O\n0.288182 0.270095 0.951651 O\n0.951651 0.288182 0.270095 O\n0.705259 0.508655 0.504407 O\n0.504407 0.705259 0.508655 O\n0.508655 0.504407 0.705259 O\n0.294741 0.491345 0.495593 O\n0.495593 0.294741 0.491345 O\n0.491345 0.495593 0.294741 O\n",
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],
"chemical_system": "Fe-H-K-N-Na-O-S",
"density": 2.177431971766487,
"density_atomic": 0.07650310132281948,
"volume": 888.8528546452121,
"volume_molar": 7.871760302354834,
"formula_full": "K3 Na8 Fe1 H12 S6 N2 O36",
"formula_reduced": "K3Na8FeH12S6(NO18)2",
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"updated_at": "2021-11-28T01:35:45.026000Z",
"spacegroup": 148
},
{
"id": "mp-1212630",
"created_at": "2022-09-04T14:41:59.928457Z",
"structure_string": "K2 Ba1 Na2 Ti4 Si8 W4 O28\n1.0\n7.162723 7.153710 0.000000\n-7.162723 7.153710 0.000000\n0.000000 3.846437 7.080434\nK Ba Na Ti Si W O\n2 1 2 4 8 4 28\ndirect\n0.208690 0.208690 0.966737 K\n0.018293 0.018293 0.619804 K\n0.559712 0.559712 0.576846 Ba\n0.755645 0.254747 0.253303 Na\n0.254747 0.755645 0.253303 Na\n0.858728 0.395283 0.770872 Ti\n0.395283 0.858728 0.770872 Ti\n0.139598 0.626649 0.768864 Ti\n0.626649 0.139598 0.768864 Ti\n0.945398 0.727729 0.488786 Si\n0.727729 0.945398 0.488786 Si\n0.202042 0.409521 0.535929 Si\n0.409521 0.202042 0.535929 Si\n0.048366 0.827286 0.039037 Si\n0.827286 0.048366 0.039037 Si\n0.315891 0.529456 0.089491 Si\n0.529456 0.315891 0.089491 Si\n0.947911 0.437242 0.326421 W\n0.437242 0.947911 0.326421 W\n0.805365 0.588680 0.024725 W\n0.588680 0.805365 0.024725 W\n0.291674 0.501705 0.311898 O\n0.501705 0.291674 0.311898 O\n0.875982 0.875982 0.485911 O\n0.245948 0.245948 0.582796 O\n0.244607 0.480851 0.665514 O\n0.480851 0.244607 0.665514 O\n0.084387 0.733781 0.544258 O\n0.733781 0.084387 0.544258 O\n0.965769 0.498433 0.861943 O\n0.498433 0.965769 0.861943 O\n0.682744 0.416856 0.983282 O\n0.416856 0.682744 0.983282 O\n0.036575 0.394674 0.557470 O\n0.394674 0.036575 0.557470 O\n0.406629 0.406629 0.022741 O\n0.973872 0.973872 0.015610 O\n0.165455 0.523489 0.058118 O\n0.523489 0.165455 0.058118 O\n0.877968 0.216848 0.950879 O\n0.216848 0.877968 0.950879 O\n0.756537 0.317800 0.651239 O\n0.317800 0.756537 0.651239 O\n0.008061 0.734857 0.264838 O\n0.734857 0.008061 0.264838 O\n0.998335 0.739268 0.929574 O\n0.739268 0.998335 0.929574 O\n0.827039 0.589026 0.601587 O\n0.589026 0.827039 0.601587 O\n",
"nsites": 49,
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"elements": [
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],
"chemical_system": "Ba-K-Na-O-Si-Ti-W",
"density": 4.25888311969573,
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"volume": 725.6034873944491,
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"formula_full": "K2 Ba1 Na2 Ti4 Si8 W4 O28",
"formula_reduced": "K2BaNa2Ti4Si8(WO7)4",
"formula_anonymous": "AB2C2D4E4F8G28",
"energy": -397.0297137600001,
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"updated_at": "2021-11-28T01:35:35.532000Z",
"spacegroup": 8
},
{
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"structure_string": "Cu6 As4 H32 C32 Br6 N4 O4\n1.0\n10.285088 0.000000 0.000000\n4.399267 11.003448 0.000000\n1.960855 3.955237 11.021727\nCu As H C Br N O\n6 4 32 32 6 4 4\ndirect\n0.085590 0.661756 0.760084 Cu\n0.848754 0.138511 0.451540 Cu\n0.808582 0.815809 0.636590 Cu\n0.151246 0.861489 0.548460 Cu\n0.914410 0.338244 0.239916 Cu\n0.191418 0.184191 0.363410 Cu\n0.615053 0.165798 0.421562 As\n0.425478 0.051118 0.331336 As\n0.574522 0.948882 0.668664 As\n0.384947 0.834202 0.578438 As\n0.372159 0.329773 0.370339 H\n0.512323 0.918165 0.889744 H\n0.427742 0.083318 0.797923 H\n0.479267 0.346994 0.076005 H\n0.572258 0.916682 0.202077 H\n0.611373 0.026085 0.826816 H\n0.653615 0.654746 0.076289 H\n0.135011 0.160362 0.079937 H\n0.108576 0.369815 0.914910 H\n0.496172 0.613637 0.730559 H\n0.849774 0.031422 0.968343 H\n0.521990 0.605808 0.581151 H\n0.627841 0.670227 0.629661 H\n0.150226 0.968578 0.031657 H\n0.117881 0.386159 0.700886 H\n0.152829 0.981816 0.819547 H\n0.539506 0.674312 0.272839 H\n0.864989 0.839638 0.920063 H\n0.849225 0.305549 0.837268 H\n0.713579 0.298720 0.687211 H\n0.286421 0.701280 0.312789 H\n0.150775 0.694451 0.162732 H\n0.520733 0.653006 0.923995 H\n0.503828 0.386363 0.269441 H\n0.891424 0.630185 0.085090 H\n0.460494 0.325688 0.727161 H\n0.882119 0.613841 0.299114 H\n0.478010 0.394192 0.418849 H\n0.388627 0.973915 0.173184 H\n0.487677 0.081835 0.110256 H\n0.346385 0.345254 0.923711 H\n0.847171 0.018184 0.180453 H\n0.125263 0.294236 0.772408 C\n0.524961 0.000394 0.812417 C\n0.260329 0.686864 0.143632 C\n0.475886 0.338405 0.363770 C\n0.145145 0.066605 0.839418 C\n0.337355 0.689466 0.228054 C\n0.543954 0.663221 0.095541 C\n0.134387 0.167155 0.986208 C\n0.874737 0.705764 0.227592 C\n0.739671 0.313136 0.856368 C\n0.249837 0.669485 0.946186 C\n0.877491 0.715578 0.106814 C\n0.531216 0.337965 0.990758 C\n0.456046 0.336779 0.904459 C\n0.524114 0.661595 0.636230 C\n0.144067 0.059346 0.959081 C\n0.854157 0.808807 0.377874 C\n0.137858 0.184204 0.745059 C\n0.750163 0.330515 0.053814 C\n0.855933 0.940654 0.040919 C\n0.862142 0.815796 0.254941 C\n0.478931 0.675991 0.205054 C\n0.865613 0.832845 0.013792 C\n0.521069 0.324009 0.794946 C\n0.673548 0.327291 0.966753 C\n0.122509 0.284422 0.893186 C\n0.468784 0.662035 0.009242 C\n0.475039 0.999606 0.187583 C\n0.662645 0.310534 0.771946 C\n0.145843 0.191193 0.622126 C\n0.854855 0.933395 0.160582 C\n0.326452 0.672709 0.033247 C\n0.806873 0.366599 0.428353 Br\n0.932334 0.968118 0.657904 Br\n0.067666 0.031882 0.342096 Br\n0.861025 0.625538 0.820182 Br\n0.193127 0.633401 0.571647 Br\n0.138975 0.374462 0.179818 Br\n0.187326 0.667086 0.873539 N\n0.812674 0.332914 0.126461 N\n0.154036 0.195804 0.521616 N\n0.845964 0.804196 0.478384 N\n0.510436 0.111942 0.557312 O\n0.418585 0.906649 0.678182 O\n0.581415 0.093351 0.321818 O\n0.489564 0.888058 0.442688 O\n",
"nsites": 88,
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"elements": [
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],
"chemical_system": "As-Br-C-Cu-H-N-O",
"density": 2.2591566496312168,
"density_atomic": 0.07054986956773857,
"volume": 1247.344616498641,
"volume_molar": 8.536005519071631,
"formula_full": "Cu6 As4 H32 C32 Br6 N4 O4",
"formula_reduced": "Cu3As2H16C16Br3(NO)2",
"formula_anonymous": "A2B2C2D3E3F16G16",
"energy": -528.79740707,
"energy_per_atom": -6.009061443977273,
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"energy_uncorrected": -521.40140707,
"band_gap": 2.635,
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"total_magnetization": 0.0002654,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.085000Z",
"spacegroup": 2
},
{
"id": "mp-1225303",
"created_at": "2022-09-04T14:42:13.235582Z",
"structure_string": "K1 Fe8 P8 H16 N7 O32 F8\n1.0\n-0.043291 6.364449 0.007588\n-0.072242 0.013519 10.941484\n13.202947 -0.082035 -0.091547\nK Fe P H N O F\n1 8 8 16 7 32 8\ndirect\n0.738754 0.118944 0.615950 K\n0.028469 0.407986 0.620164 Fe\n0.983740 0.923630 0.381032 Fe\n0.527257 0.909768 0.874262 Fe\n0.474171 0.412764 0.126973 Fe\n0.270895 0.161920 0.744284 Fe\n0.732139 0.667694 0.254105 Fe\n0.777885 0.658992 0.752350 Fe\n0.229841 0.164061 0.249310 Fe\n0.524725 0.412131 0.688665 P\n0.484001 0.917405 0.311756 P\n0.022690 0.914073 0.808968 P\n0.978653 0.416971 0.189620 P\n0.323692 0.181938 0.999577 P\n0.679340 0.681139 0.998663 P\n0.822712 0.681713 0.498877 P\n0.176247 0.168255 0.495495 P\n0.892359 0.436632 0.878241 H\n0.109405 0.936836 0.125560 H\n0.353027 0.926629 0.626985 H\n0.608239 0.443541 0.369069 H\n0.965441 0.290667 0.897610 H\n0.036975 0.790367 0.106683 H\n0.457043 0.785583 0.608430 H\n0.530402 0.298629 0.391583 H\n0.708763 0.327984 0.883193 H\n0.293409 0.827564 0.122306 H\n0.194135 0.809307 0.607365 H\n0.789115 0.332207 0.375017 H\n0.838557 0.370798 0.991426 H\n0.164294 0.866485 0.013594 H\n0.336674 0.860659 0.509038 H\n0.664549 0.379187 0.482095 H\n0.852313 0.356223 0.912389 N\n0.150400 0.855006 0.091698 N\n0.338038 0.845053 0.588035 N\n0.648186 0.363262 0.404238 N\n0.177268 0.569293 0.446295 N\n0.321906 0.571911 0.947122 N\n0.677759 0.070981 0.053373 N\n0.327898 0.437524 0.622655 O\n0.677145 0.946007 0.380497 O\n0.828416 0.941759 0.874879 O\n0.172433 0.441788 0.122915 O\n0.210529 0.171793 0.897644 O\n0.795788 0.674043 0.098995 O\n0.710918 0.669630 0.599241 O\n0.309623 0.187007 0.400351 O\n0.067422 0.021135 0.735799 O\n0.926733 0.525420 0.260991 O\n0.579696 0.519742 0.760376 O\n0.426696 0.024656 0.241329 O\n0.456218 0.296993 0.010084 O\n0.545459 0.795996 0.987098 O\n0.956445 0.795765 0.491186 O\n0.035127 0.283124 0.514710 O\n0.488562 0.294735 0.752625 O\n0.526506 0.802888 0.243236 O\n0.983267 0.796195 0.744938 O\n0.018577 0.300860 0.253536 O\n0.317761 0.147562 0.591469 O\n0.688501 0.648808 0.407207 O\n0.808554 0.646674 0.906807 O\n0.194961 0.148265 0.090356 O\n0.512390 0.066512 0.987967 O\n0.492083 0.567067 0.009342 O\n0.008519 0.563332 0.507681 O\n0.025810 0.058115 0.481514 O\n0.713347 0.388106 0.615297 O\n0.295752 0.892071 0.383456 O\n0.217027 0.898001 0.881301 O\n0.785433 0.397454 0.115445 O\n0.497947 0.037508 0.765632 F\n0.504369 0.544350 0.229520 F\n0.000676 0.536844 0.727828 F\n0.007670 0.040969 0.265938 F\n0.036282 0.279303 0.726446 F\n0.959561 0.787197 0.276115 F\n0.545137 0.781876 0.769712 F\n0.461296 0.284295 0.226487 F\n",
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"elements": [
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"O",
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],
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"volume_molar": 6.920380972927806,
"formula_full": "K1 Fe8 P8 H16 N7 O32 F8",
"formula_reduced": "KFe8P8H16N7(O4F)8",
"formula_anonymous": "AB7C8D8E8F16G32",
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"updated_at": "2021-11-28T01:35:36.559000Z",
"spacegroup": 1
},
{
"id": "mp-18401",
"created_at": "2022-09-04T14:39:32.299626Z",
"structure_string": "Na1 Al6 Fe3 Si6 B3 O30 F1\n1.0\n5.229289 -8.011433 0.000000\n5.229289 8.011433 0.000000\n-7.044476 0.000000 6.473320\nNa Al Fe Si B O F\n1 6 3 6 3 30 1\ndirect\n0.781643 0.781643 0.781643 Na\n0.436270 0.095486 0.654254 Al\n0.654254 0.436270 0.095486 Al\n0.436270 0.654254 0.095486 Al\n0.654254 0.095486 0.436270 Al\n0.095486 0.654254 0.436270 Al\n0.095486 0.436270 0.654254 Al\n0.450933 0.245218 0.450933 Fe\n0.245218 0.450933 0.450933 Fe\n0.450933 0.450933 0.245218 Fe\n0.193995 0.003435 0.810731 Si\n0.810731 0.193995 0.003435 Si\n0.003435 0.193995 0.810731 Si\n0.193995 0.810731 0.003435 Si\n0.810731 0.003435 0.193995 Si\n0.003435 0.810731 0.193995 Si\n0.435091 0.435091 0.767659 B\n0.435091 0.767659 0.435091 B\n0.767659 0.435091 0.435091 B\n0.349175 0.829102 0.498822 O\n0.829102 0.498822 0.349175 O\n0.498822 0.349175 0.829102 O\n0.498822 0.829102 0.349175 O\n0.829102 0.349175 0.498822 O\n0.349175 0.498822 0.829102 O\n0.638748 0.211506 0.924735 O\n0.211506 0.924735 0.638748 O\n0.924735 0.638748 0.211506 O\n0.924735 0.211506 0.638748 O\n0.211506 0.638748 0.924735 O\n0.638748 0.924735 0.211506 O\n0.030976 0.414785 0.229923 O\n0.414785 0.229923 0.030976 O\n0.229923 0.030976 0.414785 O\n0.229923 0.414785 0.030976 O\n0.414785 0.030976 0.229923 O\n0.454326 0.454326 0.637620 O\n0.637620 0.454326 0.454326 O\n0.454326 0.637620 0.454326 O\n0.208111 0.608054 0.608054 O\n0.608054 0.208111 0.608054 O\n0.608054 0.608054 0.208111 O\n0.833565 0.833565 0.113294 O\n0.113294 0.833565 0.833565 O\n0.833565 0.113294 0.833565 O\n0.738535 0.012371 0.012371 O\n0.012371 0.738535 0.012371 O\n0.012371 0.012371 0.738535 O\n0.030976 0.229923 0.414785 O\n0.230282 0.230282 0.230282 F\n",
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],
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"density": 3.2217765908750575,
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"volume": 542.3878109008947,
"volume_molar": 6.5326714875069,
"formula_full": "Na1 Al6 Fe3 Si6 B3 O30 F1",
"formula_reduced": "NaAl6Fe3Si6B3O30F",
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"energy": -402.31558381,
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"updated_at": "2021-11-28T01:34:39.113000Z",
"spacegroup": 160
}
]
}