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{
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{
"id": "mp-760220",
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"structure_string": "Ti1 V15 O24\n1.0\n5.559247 0.000000 0.000000\n0.821562 9.112047 0.000000\n0.814470 3.317205 8.499832\nTi V O\n1 15 24\ndirect\n0.293665 0.072213 0.071003 Ti\n0.798898 0.577891 0.072921 V\n0.698525 0.178619 0.173250 V\n0.700768 0.424990 0.426642 V\n0.196606 0.672265 0.178134 V\n0.799388 0.823937 0.323870 V\n0.800925 0.074097 0.574111 V\n0.298501 0.324780 0.324890 V\n0.796850 0.324309 0.825042 V\n0.203155 0.172162 0.673421 V\n0.297831 0.573458 0.576294 V\n0.701279 0.675300 0.675567 V\n0.203881 0.925332 0.424516 V\n0.202614 0.427074 0.926769 V\n0.303324 0.827337 0.823251 V\n0.698699 0.924596 0.925005 V\n0.847831 0.376673 0.026339 O\n0.010162 0.031292 0.214467 O\n0.344949 0.274191 0.127345 O\n0.997155 0.471350 0.277967 O\n0.850626 0.776450 0.128700 O\n0.338871 0.881729 0.032058 O\n0.496263 0.527075 0.224673 O\n0.653932 0.222347 0.374297 O\n0.850036 0.277118 0.626948 O\n0.501675 0.974042 0.273210 O\n0.153432 0.123920 0.470038 O\n0.650987 0.624047 0.474804 O\n0.849453 0.875248 0.523085 O\n0.346706 0.373247 0.528552 O\n0.500615 0.029568 0.719731 O\n0.998103 0.524970 0.724475 O\n0.152627 0.723405 0.376444 O\n0.349175 0.776311 0.624671 O\n0.496185 0.471446 0.778583 O\n0.004738 0.974924 0.773526 O\n0.647100 0.129188 0.974062 O\n0.157924 0.216260 0.883671 O\n0.650431 0.720066 0.874718 O\n0.156111 0.626770 0.972948 O\n",
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{
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"structure_string": "Na4 Fe4 C8 S2 O32\n1.0\n0.000000 7.012411 7.024925\n6.941472 0.000000 7.024925\n6.941472 7.012411 0.000000\nNa Fe C S O\n4 4 8 2 32\ndirect\n0.960832 0.539168 0.960832 Na\n0.539167 0.960833 0.539167 Na\n0.710832 0.289167 0.710833 Na\n0.289167 0.710832 0.289168 Na\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.125000 0.125000 Fe\n0.336357 0.334144 0.987704 C\n0.334144 0.336357 0.341795 C\n0.341795 0.987704 0.334144 C\n0.987704 0.341795 0.336357 C\n0.262296 0.908205 0.913643 C\n0.908205 0.262296 0.915856 C\n0.915856 0.913643 0.908205 C\n0.913643 0.915856 0.262296 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.218701 0.475658 0.991236 O\n0.309299 0.218176 0.989962 O\n0.475658 0.218701 0.314405 O\n0.218176 0.309299 0.482562 O\n0.939911 0.768564 0.018997 O\n0.482562 0.989962 0.218176 O\n0.768564 0.939911 0.272528 O\n0.231003 0.977472 0.310089 O\n0.314405 0.991236 0.475658 O\n0.689158 0.934246 0.689477 O\n0.272528 0.018997 0.768564 O\n0.562881 0.560523 0.315754 O\n0.989962 0.482562 0.309299 O\n0.991236 0.314405 0.218701 O\n0.934246 0.689158 0.687119 O\n0.689477 0.687119 0.689158 O\n0.560523 0.562881 0.560842 O\n0.315754 0.560842 0.562881 O\n0.258764 0.935595 0.031299 O\n0.260038 0.767438 0.940701 O\n0.687119 0.689477 0.934246 O\n0.977472 0.231003 0.481436 O\n0.560842 0.315754 0.560523 O\n0.935595 0.258764 0.774342 O\n0.018997 0.272528 0.939911 O\n0.481436 0.310089 0.977472 O\n0.767438 0.260038 0.031824 O\n0.310089 0.481436 0.231003 O\n0.031824 0.940701 0.767438 O\n0.774342 0.031299 0.935595 O\n0.940701 0.031824 0.260038 O\n0.031299 0.774342 0.258764 O\n",
"nsites": 50,
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"C",
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],
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"density": 2.3977901837079156,
"density_atomic": 0.07311043673254673,
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"formula_full": "Na4 Fe4 C8 S2 O32",
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{
"id": "mp-1203838",
"created_at": "2022-09-04T14:45:14.663965Z",
"structure_string": "Rb4 Ti8 H6 F42\n1.0\n10.554414 0.000000 0.000000\n-4.598792 -9.528856 0.000000\n-4.411270 2.010757 -9.795805\nRb Ti H F\n4 8 6 42\ndirect\n0.314768 0.926732 0.109622 Rb\n0.685232 0.073268 0.890378 Rb\n0.905670 0.158842 0.356388 Rb\n0.094330 0.841158 0.643612 Rb\n0.795326 0.401080 0.605899 Ti\n0.204674 0.598920 0.394101 Ti\n0.777296 0.688095 0.825356 Ti\n0.222704 0.311905 0.174644 Ti\n0.327713 0.426674 0.718689 Ti\n0.672287 0.573326 0.281311 Ti\n0.346594 0.143569 0.497012 Ti\n0.653406 0.856431 0.502988 Ti\n0.346735 0.186425 0.876211 H\n0.653265 0.813575 0.123789 H\n0.198342 0.550723 0.001420 H\n0.801658 0.449277 0.998580 H\n0.642118 0.266495 0.157265 H\n0.357882 0.733505 0.842735 H\n0.315401 0.085512 0.874298 F\n0.684599 0.914488 0.125702 F\n0.562677 0.293743 0.549812 F\n0.437323 0.706257 0.450188 F\n0.783698 0.540972 0.719128 F\n0.216302 0.459028 0.280872 F\n0.204227 0.642644 0.988178 F\n0.795773 0.357356 0.011822 F\n0.625610 0.169390 0.147038 F\n0.374390 0.830610 0.852962 F\n0.722070 0.502375 0.451902 F\n0.277930 0.497625 0.548098 F\n0.772940 0.274943 0.479644 F\n0.227060 0.725057 0.520356 F\n0.992792 0.534702 0.647365 F\n0.007208 0.465298 0.352635 F\n0.831220 0.309296 0.744261 F\n0.168780 0.690704 0.255739 F\n0.982349 0.806500 0.868102 F\n0.017651 0.193500 0.131898 F\n0.813308 0.601029 0.972210 F\n0.186692 0.398971 0.027790 F\n0.745098 0.819598 0.893324 F\n0.254902 0.180402 0.106676 F\n0.550703 0.549302 0.753870 F\n0.449297 0.450698 0.246130 F\n0.393113 0.346985 0.867585 F\n0.606887 0.653015 0.132415 F\n0.340705 0.578106 0.811449 F\n0.659295 0.421894 0.188551 F\n0.122377 0.307994 0.661379 F\n0.877623 0.692006 0.338621 F\n0.342002 0.285950 0.614177 F\n0.657998 0.714050 0.385823 F\n0.412800 0.068860 0.644798 F\n0.587200 0.931140 0.355202 F\n0.285712 0.253803 0.353783 F\n0.714288 0.746197 0.646217 F\n0.138029 0.034819 0.450619 F\n0.861971 0.965181 0.549381 F\n0.356409 0.037551 0.377169 F\n0.643591 0.962449 0.622831 F\n",
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"elements": [
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"density": 2.5768033581492533,
"density_atomic": 0.06090265555034966,
"volume": 985.1787160643033,
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"formula_full": "Rb4 Ti8 H6 F42",
"formula_reduced": "Rb2Ti4H3F21",
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"energy": -365.91676947,
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"updated_at": "2021-11-28T01:37:03.693000Z",
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},
{
"id": "mp-1212398",
"created_at": "2022-09-04T14:41:47.398165Z",
"structure_string": "Li8 Eu20 Sn28\n1.0\n6.377428 0.000000 0.000000\n0.000000 13.946920 0.000000\n0.000000 0.000000 17.819569\nLi Eu Sn\n8 20 28\ndirect\n0.416977 0.231367 0.020303 Li\n0.083023 0.768633 0.520303 Li\n0.583023 0.731367 0.479697 Li\n0.916977 0.268633 0.979697 Li\n0.121152 0.767605 0.228842 Li\n0.378848 0.232395 0.728842 Li\n0.878848 0.267605 0.271158 Li\n0.621152 0.732395 0.771158 Li\n0.360518 0.180468 0.541166 Eu\n0.139482 0.819532 0.041166 Eu\n0.639482 0.680468 0.958834 Eu\n0.860518 0.319532 0.458834 Eu\n0.635936 0.000907 0.017413 Eu\n0.864064 0.999093 0.517413 Eu\n0.364064 0.500907 0.482587 Eu\n0.135936 0.499093 0.982587 Eu\n0.144978 0.497424 0.262402 Eu\n0.355022 0.502576 0.762402 Eu\n0.855022 0.997424 0.237598 Eu\n0.644978 0.002576 0.737598 Eu\n0.641700 0.423526 0.123717 Eu\n0.858300 0.576474 0.623717 Eu\n0.358300 0.923526 0.376283 Eu\n0.141700 0.076474 0.876283 Eu\n0.360971 0.176039 0.217160 Eu\n0.139029 0.823961 0.717160 Eu\n0.639029 0.676039 0.282840 Eu\n0.860971 0.323961 0.782840 Eu\n0.139240 0.061881 0.065381 Sn\n0.360760 0.938118 0.565381 Sn\n0.860760 0.561882 0.434619 Sn\n0.639240 0.438119 0.934619 Sn\n0.092950 0.123129 0.375766 Sn\n0.407050 0.876871 0.875766 Sn\n0.907050 0.623129 0.124234 Sn\n0.592950 0.376871 0.624234 Sn\n0.147249 0.056602 0.689270 Sn\n0.352751 0.943398 0.189270 Sn\n0.852751 0.556602 0.810730 Sn\n0.647249 0.443398 0.310730 Sn\n0.189732 0.690171 0.374329 Sn\n0.310268 0.309829 0.874329 Sn\n0.810268 0.190171 0.125671 Sn\n0.689732 0.809829 0.625671 Sn\n0.132908 0.344717 0.120181 Sn\n0.367092 0.655283 0.620181 Sn\n0.867092 0.844717 0.379819 Sn\n0.632908 0.155283 0.879819 Sn\n0.339998 0.306987 0.378131 Sn\n0.160002 0.693013 0.878131 Sn\n0.660002 0.806987 0.121869 Sn\n0.839998 0.193013 0.621869 Sn\n0.612169 0.130671 0.378574 Sn\n0.887831 0.869329 0.878574 Sn\n0.387831 0.630671 0.121426 Sn\n0.112169 0.369329 0.621426 Sn\n",
"nsites": 56,
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"elements": [
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],
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"volume": 1584.970084628693,
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"formula_full": "Li8 Eu20 Sn28",
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"energy": -365.91433861,
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"spacegroup": 19
},
{
"id": "mp-1190639",
"created_at": "2022-09-04T14:45:26.904602Z",
"structure_string": "Cs2 K4 Fe6 P8 Cl2 O28\n1.0\n-5.545894 7.624846 0.090731\n-0.027547 -0.058320 9.835750\n4.930007 7.612641 2.665280\nCs K Fe P Cl O\n2 4 6 8 2 28\ndirect\n0.250006 0.999997 0.250001 Cs\n0.749993 0.000003 0.749999 Cs\n0.971592 0.671048 0.116766 K\n0.471597 0.671042 0.616841 K\n0.028394 0.328979 0.883140 K\n0.528412 0.328963 0.383230 K\n0.749995 0.999950 0.249974 Fe\n0.280360 0.411475 0.110263 Fe\n0.219560 0.588501 0.389723 Fe\n0.249951 0.999959 0.750016 Fe\n0.780433 0.411541 0.610203 Fe\n0.719567 0.588499 0.889795 Fe\n0.075911 0.705455 0.707103 P\n0.575811 0.705540 0.207118 P\n0.924092 0.294417 0.292963 P\n0.424098 0.294520 0.792891 P\n0.909711 0.745759 0.493321 P\n0.409795 0.745743 0.993289 P\n0.090201 0.254289 0.506745 P\n0.590287 0.254271 0.006689 P\n0.999988 0.000009 0.999980 Cl\n0.500009 0.999996 0.500020 Cl\n0.995859 0.806606 0.591493 O\n0.495828 0.806715 0.091434 O\n0.004157 0.193293 0.408560 O\n0.504149 0.193395 0.908493 O\n0.943423 0.619646 0.854912 O\n0.443430 0.619827 0.354894 O\n0.056662 0.380111 0.145102 O\n0.556571 0.380361 0.645095 O\n0.168190 0.807309 0.743849 O\n0.668268 0.807431 0.243707 O\n0.831735 0.192574 0.256298 O\n0.331794 0.192692 0.756154 O\n0.171344 0.608515 0.617560 O\n0.671229 0.608543 0.117567 O\n0.828784 0.391465 0.382402 O\n0.328601 0.391537 0.882410 O\n0.792783 0.621866 0.618733 O\n0.293005 0.621753 0.118727 O\n0.207045 0.378237 0.381287 O\n0.707248 0.378165 0.881242 O\n0.034904 0.690740 0.373046 O\n0.535016 0.690834 0.872975 O\n0.964994 0.309172 0.627020 O\n0.465219 0.309267 0.126977 O\n0.841520 0.872976 0.421896 O\n0.341439 0.872854 0.921852 O\n0.158537 0.127139 0.578161 O\n0.658501 0.127021 0.078084 O\n",
"nsites": 50,
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"P",
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],
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"density": 3.2178750653842965,
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"formula_full": "Cs2 K4 Fe6 P8 Cl2 O28",
"formula_reduced": "CsK2Fe3P4ClO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -365.88390262,
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{
"id": "mp-1195014",
"created_at": "2022-09-04T14:43:35.230819Z",
"structure_string": "Ge4 C16 Br8 F40\n1.0\n9.001515 0.000000 0.000000\n0.000000 9.001515 0.000000\n0.000000 0.000000 15.466327\nGe C Br F\n4 16 8 40\ndirect\n0.109942 0.890058 0.750000 Ge\n0.890058 0.109942 0.250000 Ge\n0.390058 0.390058 0.000000 Ge\n0.609942 0.609942 0.500000 Ge\n0.091433 0.038473 0.648477 C\n0.908567 0.961527 0.148477 C\n0.538473 0.408567 0.898477 C\n0.461527 0.591433 0.398477 C\n0.961527 0.908567 0.851523 C\n0.038473 0.091433 0.351523 C\n0.408567 0.538473 0.101523 C\n0.591433 0.461527 0.601523 C\n0.097085 0.206467 0.670972 C\n0.902915 0.793533 0.170972 C\n0.706467 0.402915 0.920972 C\n0.293533 0.597085 0.420972 C\n0.793533 0.902915 0.829028 C\n0.206467 0.097085 0.329028 C\n0.402915 0.706467 0.079028 C\n0.597085 0.293533 0.579028 C\n0.086635 0.660023 0.687278 Br\n0.913365 0.339977 0.187278 Br\n0.160023 0.413365 0.937278 Br\n0.839977 0.586635 0.437278 Br\n0.339977 0.913365 0.812722 Br\n0.660023 0.086635 0.312722 Br\n0.413365 0.160023 0.062722 Br\n0.586635 0.839977 0.562722 Br\n0.204129 0.009774 0.591313 F\n0.795871 0.990226 0.091313 F\n0.509774 0.295871 0.841313 F\n0.490226 0.704129 0.341313 F\n0.990226 0.795871 0.908687 F\n0.009774 0.204129 0.408687 F\n0.295871 0.509774 0.158687 F\n0.704129 0.490226 0.658687 F\n0.959007 0.010782 0.607707 F\n0.040993 0.989218 0.107707 F\n0.510782 0.540993 0.857707 F\n0.489218 0.459007 0.357707 F\n0.989218 0.040993 0.892293 F\n0.010782 0.959007 0.392293 F\n0.540993 0.510782 0.142293 F\n0.459007 0.489218 0.642293 F\n0.079395 0.290910 0.599401 F\n0.920605 0.709090 0.099401 F\n0.790910 0.420605 0.849401 F\n0.209090 0.579395 0.349401 F\n0.709090 0.920605 0.900599 F\n0.290910 0.079395 0.400599 F\n0.420605 0.790910 0.150599 F\n0.579395 0.209090 0.650599 F\n0.986851 0.240073 0.727443 F\n0.013149 0.759927 0.227443 F\n0.740073 0.513149 0.977443 F\n0.259927 0.486851 0.477443 F\n0.759927 0.013149 0.772557 F\n0.240073 0.986851 0.272557 F\n0.513149 0.740073 0.022557 F\n0.486851 0.259927 0.522557 F\n0.229057 0.241027 0.707614 F\n0.770943 0.758973 0.207614 F\n0.741027 0.270943 0.957614 F\n0.258973 0.729057 0.457614 F\n0.758973 0.770943 0.792386 F\n0.241027 0.229057 0.292386 F\n0.270943 0.741027 0.042386 F\n0.729057 0.258973 0.542386 F\n",
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"structure_string": "Li12 Fe1 Ni3 P4 C4 O28\n1.0\n6.446846 0.000000 0.000000\n0.000000 8.377666 0.000000\n0.000000 0.794319 9.909994\nLi Fe Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.901653 0.618550 Li\n0.000000 0.904889 0.117795 Li\n0.229443 0.723573 0.876464 Li\n0.770557 0.723573 0.876464 Li\n0.230020 0.724679 0.377067 Li\n0.769980 0.724679 0.377067 Li\n0.728724 0.276595 0.623353 Li\n0.271276 0.276595 0.623353 Li\n0.727567 0.276458 0.122166 Li\n0.272433 0.276458 0.122166 Li\n0.500000 0.096871 0.882222 Li\n0.500000 0.097149 0.382832 Li\n0.000000 0.337277 0.390424 Fe\n0.500000 0.667272 0.604402 Ni\n0.500000 0.667784 0.103316 Ni\n0.000000 0.332676 0.896895 Ni\n0.000000 0.585759 0.641337 P\n0.000000 0.588379 0.138330 P\n0.500000 0.415005 0.860585 P\n0.500000 0.414214 0.360489 P\n0.500000 0.960757 0.648431 C\n0.500000 0.961032 0.148452 C\n0.000000 0.039361 0.851488 C\n0.000000 0.033468 0.352253 C\n0.500000 0.923428 0.524392 O\n0.000000 0.891942 0.821047 O\n0.500000 0.924164 0.024445 O\n0.500000 0.844287 0.743505 O\n0.000000 0.886573 0.320897 O\n0.500000 0.844388 0.243555 O\n0.187108 0.690531 0.589297 O\n0.812892 0.690531 0.589297 O\n0.187372 0.691973 0.085754 O\n0.812628 0.691973 0.085754 O\n0.500000 0.582336 0.914793 O\n0.000000 0.563095 0.798864 O\n0.500000 0.581591 0.415484 O\n0.000000 0.569880 0.295770 O\n0.500000 0.437572 0.702915 O\n0.000000 0.418176 0.586458 O\n0.500000 0.437399 0.202920 O\n0.000000 0.417761 0.088243 O\n0.312854 0.309345 0.912104 O\n0.687146 0.309345 0.912104 O\n0.685721 0.308689 0.412155 O\n0.314279 0.308689 0.412155 O\n0.000000 0.156074 0.756289 O\n0.500000 0.108419 0.679094 O\n0.000000 0.149458 0.255993 O\n0.000000 0.077251 0.975419 O\n0.500000 0.108694 0.179481 O\n0.000000 0.070282 0.475911 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Fe",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Ni-O-P",
"density": 2.901223511340845,
"density_atomic": 0.0971537602120194,
"volume": 535.2340443284954,
"volume_molar": 6.198566835558229,
"formula_full": "Li12 Fe1 Ni3 P4 C4 O28",
"formula_reduced": "Li12FeNi3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -365.81394999,
"energy_per_atom": -7.034883653653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.69894999,
"band_gap": 3.0772000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.789000Z",
"spacegroup": 6
}
]
}