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{
"id": "mp-1235230",
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"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n5.956810 0.000000 -0.000158\n-2.978406 5.158716 -0.000074\n-0.000229 -0.000372 15.558153\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.333370 0.666704 0.363288 Ba\n0.333330 0.666659 0.789015 Ba\n0.666636 0.333304 0.635565 Ba\n0.666690 0.333353 0.891122 Ba\n0.333334 0.666667 0.066473 Ba\n0.666680 0.333351 0.232757 Ba\n0.666653 0.333319 0.063181 Li\n0.000006 0.000001 0.817943 Nb\n0.999996 0.999999 0.183494 Nb\n0.000005 0.000002 0.000904 Ir\n0.666673 0.333335 0.428816 Cl\n0.333331 0.666667 0.580781 Cl\n0.152549 0.305092 0.913078 O\n0.328362 0.164177 0.757864 O\n0.161173 0.322365 0.245272 O\n0.835809 0.671623 0.757860 O\n0.835817 0.164183 0.757863 O\n0.841932 0.683864 0.088332 O\n0.161170 0.838809 0.245269 O\n0.316126 0.158063 0.088347 O\n0.841931 0.158063 0.088340 O\n0.694916 0.847459 0.913070 O\n0.677626 0.838815 0.245259 O\n0.152552 0.847457 0.913071 O\n",
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{
"id": "mp-1199057",
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"structure_string": "Ba8 Na2 B20 Cl2 O36 F4\n1.0\n11.577496 0.000000 0.000000\n0.000000 6.823594 0.000000\n0.000000 6.432648 11.578445\nBa Na B Cl O F\n8 2 20 2 36 4\ndirect\n0.295755 0.644331 0.031702 Ba\n0.204245 0.644331 0.531702 Ba\n0.704245 0.355669 0.968298 Ba\n0.795755 0.355669 0.468298 Ba\n0.030310 0.697714 0.803822 Ba\n0.469690 0.697714 0.303822 Ba\n0.969690 0.302286 0.196178 Ba\n0.530310 0.302286 0.696178 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.218197 0.163715 0.802498 B\n0.281803 0.163715 0.302498 B\n0.781803 0.836285 0.197502 B\n0.718197 0.836285 0.697502 B\n0.772813 0.781618 0.024114 B\n0.727187 0.781618 0.524114 B\n0.227187 0.218382 0.975886 B\n0.272813 0.218382 0.475886 B\n0.298666 0.948281 0.697305 B\n0.201334 0.948281 0.197305 B\n0.701334 0.051719 0.302695 B\n0.798666 0.051719 0.802695 B\n0.990716 0.256455 0.742823 B\n0.509284 0.256455 0.242823 B\n0.009284 0.743545 0.257177 B\n0.490716 0.743545 0.757177 B\n0.191790 0.519543 0.289549 B\n0.308210 0.519543 0.789549 B\n0.808210 0.480457 0.710451 B\n0.691790 0.480457 0.210451 B\n0.500000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.241161 0.737788 0.201765 O\n0.258839 0.737788 0.701765 O\n0.758839 0.262212 0.798235 O\n0.741161 0.262212 0.298235 O\n0.803292 0.652877 0.746364 O\n0.696708 0.652877 0.246364 O\n0.196708 0.347123 0.253636 O\n0.303292 0.347123 0.753636 O\n0.799874 0.920036 0.069033 O\n0.700126 0.920036 0.569033 O\n0.200126 0.079964 0.930967 O\n0.299874 0.079964 0.430967 O\n0.243831 0.446022 0.900327 O\n0.256169 0.446022 0.400327 O\n0.756169 0.553978 0.099673 O\n0.743831 0.553978 0.599673 O\n0.931743 0.056362 0.800322 O\n0.568257 0.056362 0.300322 O\n0.068257 0.943638 0.199678 O\n0.431743 0.943638 0.699678 O\n0.250709 0.963463 0.795874 O\n0.249291 0.963463 0.295874 O\n0.749291 0.036537 0.204126 O\n0.750709 0.036537 0.704126 O\n0.391847 0.272452 0.238681 O\n0.108153 0.272452 0.738681 O\n0.608153 0.727548 0.761319 O\n0.891847 0.727548 0.261319 O\n0.932018 0.456801 0.687879 O\n0.567982 0.456801 0.187879 O\n0.067982 0.543199 0.312121 O\n0.432018 0.543199 0.812121 O\n0.230805 0.154353 0.090450 O\n0.269195 0.154353 0.590450 O\n0.769195 0.845647 0.909550 O\n0.730805 0.845647 0.409550 O\n0.939868 0.338155 0.978237 F\n0.560132 0.338155 0.478237 F\n0.060132 0.661845 0.021763 F\n0.439868 0.661845 0.521763 F\n",
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"spacegroup": 14
},
{
"id": "mp-1236302",
"created_at": "2022-09-04T14:47:06.022870Z",
"structure_string": "Li1 Bi3 Pb1 W1 Cl1 O8\n1.0\n3.981708 0.000000 0.000000\n0.000000 3.981708 0.000000\n0.000000 0.000000 14.993459\nLi Bi Pb W Cl O\n1 3 1 1 1 8\ndirect\n0.500000 0.500000 0.325493 Li\n0.500000 0.500000 0.141562 Bi\n0.000000 0.000000 0.364421 Bi\n0.000000 0.000000 0.633919 Bi\n0.500000 0.500000 0.800185 Pb\n0.000000 0.000000 0.005140 W\n0.500000 0.500000 0.495399 Cl\n0.000000 0.000000 0.142933 O\n0.500000 0.000000 0.029759 O\n0.000000 0.500000 0.029759 O\n0.000000 0.000000 0.883356 O\n0.500000 0.000000 0.705273 O\n0.000000 0.500000 0.705273 O\n0.500000 0.000000 0.296898 O\n0.000000 0.500000 0.296898 O\n",
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],
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"density": 8.301570710605368,
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"volume": 237.7062779541353,
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"formula_full": "Li1 Bi3 Pb1 W1 Cl1 O8",
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"spacegroup": 99
},
{
"id": "mp-1200184",
"created_at": "2022-09-04T14:46:57.636277Z",
"structure_string": "Zn2 H28 C4 N20 Cl4 O28\n1.0\n6.641383 0.000000 -4.874217\n-6.549513 0.000000 -5.689014\n0.000000 12.931434 0.000000\nZn H C N Cl O\n2 28 4 20 4 28\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.477604 0.143189 0.813120 H\n0.022396 0.356811 0.313120 H\n0.522396 0.856811 0.186880 H\n0.977604 0.643189 0.686880 H\n0.304322 0.930774 0.903701 H\n0.195678 0.569226 0.403701 H\n0.695678 0.069226 0.096299 H\n0.804322 0.430774 0.596299 H\n0.630875 0.404809 0.829820 H\n0.869125 0.095191 0.329820 H\n0.369125 0.595191 0.170180 H\n0.130875 0.904809 0.670180 H\n0.203825 0.975618 0.017309 H\n0.296175 0.524382 0.517308 H\n0.796175 0.024382 0.982692 H\n0.703825 0.475618 0.482691 H\n0.441354 0.419128 0.795437 H\n0.058646 0.080872 0.295437 H\n0.558646 0.580872 0.204563 H\n0.941354 0.919128 0.704563 H\n0.750792 0.412221 0.114485 H\n0.749208 0.087779 0.614485 H\n0.249208 0.587779 0.885515 H\n0.250792 0.912221 0.385515 H\n0.791148 0.398616 0.997957 H\n0.708852 0.101384 0.497957 H\n0.208852 0.601384 0.002043 H\n0.291148 0.898616 0.502043 H\n0.349710 0.163480 0.948958 C\n0.150290 0.336520 0.448958 C\n0.650290 0.836520 0.051042 C\n0.849710 0.663480 0.551042 C\n0.508916 0.381709 0.853604 N\n0.991084 0.118291 0.353604 N\n0.491084 0.618291 0.146396 N\n0.008916 0.881709 0.646396 N\n0.454425 0.217821 0.869735 N\n0.045575 0.282179 0.369735 N\n0.545575 0.782179 0.130265 N\n0.954425 0.717821 0.630265 N\n0.288788 0.009598 0.959453 N\n0.211212 0.490402 0.459453 N\n0.711212 0.990402 0.040547 N\n0.788788 0.509598 0.540547 N\n0.322340 0.279620 0.013435 N\n0.177660 0.220380 0.513435 N\n0.677660 0.720380 0.986565 N\n0.822340 0.779620 0.486565 N\n0.201857 0.250031 0.086958 N\n0.298143 0.249969 0.586958 N\n0.798143 0.749969 0.913042 N\n0.701857 0.750031 0.413042 N\n0.518951 0.171340 0.297068 Cl\n0.981049 0.328660 0.797068 Cl\n0.481049 0.828660 0.702932 Cl\n0.018951 0.671340 0.202932 Cl\n0.179482 0.369220 0.134161 O\n0.320518 0.130780 0.634161 O\n0.820518 0.630780 0.865839 O\n0.679482 0.869220 0.365839 O\n0.118439 0.113975 0.105955 O\n0.381561 0.386025 0.605955 O\n0.881561 0.886025 0.894045 O\n0.618439 0.613975 0.394045 O\n0.699112 0.374504 0.047910 O\n0.800888 0.125496 0.547910 O\n0.300888 0.625496 0.952090 O\n0.199112 0.874504 0.452090 O\n0.389861 0.026751 0.279384 O\n0.110139 0.473249 0.779384 O\n0.610139 0.973249 0.720616 O\n0.889861 0.526751 0.220616 O\n0.460485 0.306802 0.259416 O\n0.039515 0.193198 0.759416 O\n0.539515 0.693198 0.740584 O\n0.960485 0.806802 0.240584 O\n0.556824 0.190031 0.407531 O\n0.943176 0.309969 0.907531 O\n0.443176 0.809969 0.592469 O\n0.056824 0.690031 0.092469 O\n0.670126 0.156669 0.240843 O\n0.829874 0.343331 0.740843 O\n0.329874 0.843331 0.759157 O\n0.170126 0.656669 0.259157 O\n",
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"formula_full": "Zn2 H28 C4 N20 Cl4 O28",
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{
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"structure_string": "Na4 Nd4 P8 H8 C4 O28\n1.0\n15.299755 0.000000 0.000000\n0.000000 6.751007 0.000000\n0.000000 0.178251 6.829484\nNa Nd P H C O\n4 4 8 8 4 28\ndirect\n0.029155 0.138808 0.800878 Na\n0.529155 0.361192 0.199122 Na\n0.970845 0.861192 0.199122 Na\n0.470845 0.638808 0.800878 Na\n0.101873 0.399350 0.325258 Nd\n0.601873 0.100650 0.674742 Nd\n0.898127 0.600650 0.674742 Nd\n0.398127 0.899350 0.325258 Nd\n0.904529 0.366768 0.178382 P\n0.404529 0.133232 0.821618 P\n0.095471 0.633232 0.821618 P\n0.595471 0.866768 0.178382 P\n0.158338 0.894608 0.470416 P\n0.658338 0.605392 0.529584 P\n0.841662 0.105392 0.529584 P\n0.341662 0.394608 0.470416 P\n0.760784 0.323722 0.313130 H\n0.260784 0.176278 0.686870 H\n0.239216 0.676278 0.686870 H\n0.739216 0.823722 0.313130 H\n0.795776 0.111685 0.186428 H\n0.295776 0.388315 0.813572 H\n0.204224 0.888315 0.813572 H\n0.704224 0.611685 0.186428 H\n0.816556 0.223947 0.291081 C\n0.316556 0.276053 0.708919 C\n0.183444 0.776053 0.708919 C\n0.683444 0.723947 0.291081 C\n0.099109 0.756232 0.355999 O\n0.599109 0.743768 0.644001 O\n0.900891 0.243768 0.644001 O\n0.400891 0.256232 0.355999 O\n0.981376 0.223657 0.134003 O\n0.481376 0.276343 0.865997 O\n0.018624 0.776343 0.865997 O\n0.518624 0.723657 0.134003 O\n0.111991 0.092298 0.510610 O\n0.611991 0.407702 0.489390 O\n0.888009 0.907702 0.489390 O\n0.388009 0.592298 0.510610 O\n0.866921 0.472209 0.995216 O\n0.366921 0.027791 0.004784 O\n0.133079 0.527791 0.004784 O\n0.633079 0.972209 0.995216 O\n0.939660 0.521283 0.324042 O\n0.439660 0.978717 0.675958 O\n0.060340 0.478717 0.675958 O\n0.560340 0.021283 0.324042 O\n0.247737 0.929328 0.371624 O\n0.747737 0.570672 0.628376 O\n0.752263 0.070672 0.628376 O\n0.252263 0.429328 0.371624 O\n0.161152 0.155515 0.081056 O\n0.661152 0.344485 0.918944 O\n0.838848 0.844485 0.918944 O\n0.338848 0.655515 0.081056 O\n",
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{
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"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.694484 0.000000 0.000000\n0.052287 8.657328 0.000000\n0.097865 0.401683 10.085146\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.748930 0.916975 0.124508 Na\n0.997631 0.744744 0.873870 Na\n0.500422 0.748178 0.875121 Na\n0.498335 0.255934 0.625801 Na\n0.764919 0.901627 0.615980 Li\n0.968444 0.720125 0.387381 Li\n0.536893 0.718061 0.389053 Li\n0.469771 0.277124 0.112110 Li\n0.032336 0.277577 0.117469 Li\n0.010920 0.269103 0.620991 Li\n0.243341 0.095173 0.373622 Li\n0.237003 0.105269 0.879473 Li\n0.247565 0.648317 0.120205 Fe\n0.248074 0.648884 0.604341 Fe\n0.757064 0.338245 0.384268 Fe\n0.753773 0.354538 0.893837 Fe\n0.748518 0.580925 0.152553 P\n0.753700 0.586396 0.637525 P\n0.251611 0.405767 0.353937 P\n0.246104 0.410254 0.861471 P\n0.248382 0.961981 0.134278 C\n0.239181 0.957275 0.636964 C\n0.751774 0.033128 0.373841 C\n0.757303 0.063873 0.846267 C\n0.749091 0.885622 0.355010 O\n0.750051 0.919723 0.816232 O\n0.246715 0.926743 0.010422 O\n0.245048 0.927465 0.512534 O\n0.243673 0.852069 0.226434 O\n0.250052 0.841238 0.724542 O\n0.932434 0.674188 0.101103 O\n0.563165 0.676243 0.106621 O\n0.930667 0.694645 0.593513 O\n0.564644 0.676915 0.588682 O\n0.752685 0.568956 0.308292 O\n0.246546 0.573332 0.406016 O\n0.747868 0.566527 0.792123 O\n0.252709 0.570802 0.922225 O\n0.745623 0.412939 0.102346 O\n0.243494 0.420378 0.198757 O\n0.772576 0.425827 0.578174 O\n0.227372 0.431610 0.707461 O\n0.440307 0.312871 0.396184 O\n0.074176 0.305148 0.407608 O\n0.433363 0.310136 0.898283 O\n0.069226 0.311030 0.918510 O\n0.761154 0.131827 0.272606 O\n0.775461 0.171414 0.753467 O\n0.746078 0.085185 0.492283 O\n0.746123 0.105949 0.968074 O\n0.254497 0.105299 0.168901 O\n0.223201 0.096448 0.678730 O\n",
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"total_magnetization": 20.0041866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.501000Z",
"spacegroup": 1
},
{
"id": "mp-534953",
"created_at": "2022-09-04T14:46:56.921435Z",
"structure_string": "Ca8 Ti6 Al2 Si8 O38 F2\n1.0\n5.476045 0.000000 0.000000\n-1.769868 -6.887262 0.000000\n-2.180971 0.292444 -19.869875\nCa Ti Al Si O F\n8 6 2 8 38 2\ndirect\n0.419564 0.334696 0.418234 Ca\n0.160815 0.081995 0.664771 Ca\n0.910920 0.830675 0.917248 Ca\n0.661883 0.581923 0.169351 Ca\n0.580436 0.665304 0.581766 Ca\n0.338117 0.418077 0.830649 Ca\n0.089080 0.169325 0.082752 Ca\n0.839185 0.918005 0.335229 Ca\n0.748291 0.249403 0.747387 Ti\n0.749883 0.750186 0.748395 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.251709 0.750597 0.252613 Ti\n0.250117 0.249814 0.251605 Ti\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.397322 0.831192 0.424656 Si\n0.144040 0.576524 0.666200 Si\n0.898602 0.329161 0.919189 Si\n0.602678 0.168808 0.575344 Si\n0.649528 0.080633 0.171476 Si\n0.350472 0.919367 0.828524 Si\n0.101398 0.670839 0.080811 Si\n0.855960 0.423476 0.333800 Si\n0.307705 0.038275 0.558110 O\n0.327689 0.638807 0.473778 O\n0.064288 0.775433 0.811234 O\n0.150056 0.499121 0.589386 O\n0.187761 0.964284 0.426618 O\n0.090988 0.392030 0.718380 O\n0.812239 0.035716 0.573382 O\n0.849944 0.500879 0.410614 O\n0.838285 0.014771 0.731114 O\n0.815118 0.527779 0.063052 O\n0.905998 0.246551 0.843024 O\n0.936763 0.709574 0.668523 O\n0.841860 0.144561 0.971296 O\n0.672311 0.361193 0.526222 O\n0.558623 0.786615 0.826986 O\n0.597345 0.247820 0.652664 O\n0.587929 0.767609 0.982764 O\n0.568744 0.281165 0.315261 O\n0.692295 0.961725 0.441890 O\n0.661749 0.480231 0.765052 O\n0.655918 0.997797 0.095255 O\n0.690108 0.461503 0.920883 O\n0.592917 0.896425 0.223544 O\n0.407083 0.103575 0.776456 O\n0.309892 0.538497 0.079117 O\n0.344082 0.002203 0.904745 O\n0.338251 0.519769 0.234948 O\n0.431256 0.718835 0.684739 O\n0.412071 0.232391 0.017236 O\n0.402655 0.752180 0.347336 O\n0.441377 0.213385 0.173014 O\n0.158140 0.855439 0.028704 O\n0.063237 0.290426 0.331477 O\n0.094002 0.753449 0.156976 O\n0.184882 0.472221 0.936948 O\n0.161715 0.985229 0.268886 O\n0.909012 0.607970 0.281620 O\n0.935712 0.224567 0.188766 O\n0.081164 0.266491 0.482091 F\n0.918836 0.733509 0.517909 F\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Ca",
"Ti",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O-Si-Ti",
"density": 3.395672806478206,
"density_atomic": 0.08540262628650153,
"volume": 749.3914740431775,
"volume_molar": 7.051470220362345,
"formula_full": "Ca8 Ti6 Al2 Si8 O38 F2",
"formula_reduced": "Ca4Ti3AlSi4O19F",
"formula_anonymous": "ABC3D4E4F19",
"energy": -529.66221071,
"energy_per_atom": -8.27597204234375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.63221071,
"band_gap": 2.9758,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.171000Z",
"spacegroup": 2
}
]
}