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{
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{
"id": "mp-1223878",
"created_at": "2022-09-04T14:44:19.887964Z",
"structure_string": "K2 Al1 Fe1 B2 P4 H2 O18\n1.0\n5.098297 0.007154 0.851843\n0.412200 8.181446 0.487531\n-0.024664 0.042931 8.344316\nK Al Fe B P H O\n2 1 1 2 4 2 18\ndirect\n0.277392 0.172554 0.382453 K\n0.724537 0.826483 0.616830 K\n0.732785 0.303487 0.691946 Al\n0.268109 0.694236 0.310290 Fe\n0.878238 0.233324 0.052830 B\n0.124020 0.768993 0.943708 B\n0.779690 0.435502 0.316664 P\n0.215194 0.554733 0.689653 P\n0.202327 0.088637 0.800947 P\n0.800759 0.918619 0.196432 P\n0.551302 0.358060 0.984665 H\n0.452359 0.639708 0.007144 H\n0.131869 0.173663 0.966488 O\n0.872605 0.828343 0.034271 O\n0.752896 0.306013 0.461151 O\n0.251629 0.689480 0.549718 O\n0.504796 0.491124 0.276652 O\n0.488452 0.488439 0.723148 O\n0.970915 0.109506 0.704805 O\n0.031012 0.905961 0.293063 O\n0.457582 0.152610 0.706622 O\n0.551339 0.854748 0.297748 O\n0.940275 0.351918 0.163710 O\n0.061464 0.643609 0.841412 O\n0.264525 0.901968 0.839044 O\n0.728007 0.102042 0.151369 O\n0.715206 0.306435 0.932705 O\n0.295013 0.698586 0.058828 O\n0.039251 0.422617 0.658540 O\n0.936451 0.578603 0.347164 O\n",
"nsites": 30,
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"elements": [
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"Al",
"Fe",
"B",
"P",
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],
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"density": 2.8456221471645082,
"density_atomic": 0.08617989992741415,
"volume": 348.1090141119657,
"volume_molar": 6.9878716093569455,
"formula_full": "K2 Al1 Fe1 B2 P4 H2 O18",
"formula_reduced": "K2AlFeB2P4(HO9)2",
"formula_anonymous": "ABC2D2E2F4G18",
"energy": -223.58563364000003,
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"updated_at": "2021-11-28T01:36:37.463000Z",
"spacegroup": 1
},
{
"id": "mp-1210416",
"created_at": "2022-09-04T14:46:15.873774Z",
"structure_string": "Na8 Ca2 Zr4 Ti2 Si8 O32 F4\n1.0\n7.197009 0.000000 0.000000\n0.000000 5.723267 0.000000\n0.000000 4.222525 18.255334\nNa Ca Zr Ti Si O F\n8 2 4 2 8 32 4\ndirect\n0.654056 0.000000 0.750000 Na\n0.345944 0.000000 0.250000 Na\n0.887451 0.704047 0.930485 Na\n0.112549 0.295953 0.069515 Na\n0.887451 0.295953 0.569515 Na\n0.112549 0.704047 0.430485 Na\n0.888828 0.500000 0.750000 Na\n0.111172 0.500000 0.250000 Na\n0.149538 0.000000 0.750000 Ca\n0.850462 0.000000 0.250000 Ca\n0.382864 0.699229 0.925288 Zr\n0.617136 0.300771 0.074712 Zr\n0.382864 0.300771 0.574712 Zr\n0.617136 0.699229 0.425288 Zr\n0.396368 0.500000 0.750000 Ti\n0.603632 0.500000 0.250000 Ti\n0.882849 0.771391 0.103943 Si\n0.117151 0.228609 0.896057 Si\n0.882849 0.228609 0.396057 Si\n0.117151 0.771391 0.603943 Si\n0.660888 0.779055 0.604911 Si\n0.339112 0.220945 0.395089 Si\n0.660888 0.220945 0.895089 Si\n0.339112 0.779055 0.104911 Si\n0.822287 0.577312 0.056584 O\n0.177713 0.422688 0.943416 O\n0.822287 0.422688 0.443416 O\n0.177713 0.577312 0.556584 O\n0.381896 0.726237 0.815461 O\n0.618104 0.273763 0.184539 O\n0.381896 0.273763 0.684539 O\n0.618104 0.726237 0.315461 O\n0.888344 0.764090 0.609250 O\n0.111656 0.235910 0.390750 O\n0.888344 0.235910 0.890750 O\n0.111656 0.764090 0.109250 O\n0.598369 0.942129 0.922790 O\n0.401631 0.057871 0.077210 O\n0.598369 0.057871 0.577210 O\n0.401631 0.942129 0.422790 O\n0.178277 0.949068 0.930436 O\n0.821723 0.050932 0.069564 O\n0.178277 0.050932 0.569564 O\n0.821723 0.949068 0.430436 O\n0.589507 0.680763 0.689263 O\n0.410493 0.319237 0.310737 O\n0.589507 0.319237 0.810737 O\n0.410493 0.680763 0.189263 O\n0.592843 0.599762 0.551598 O\n0.407157 0.400238 0.448402 O\n0.592843 0.400238 0.948402 O\n0.407157 0.599762 0.051598 O\n0.806910 0.695129 0.188637 O\n0.193090 0.304871 0.811363 O\n0.806910 0.304871 0.311363 O\n0.193090 0.695129 0.688637 O\n0.909883 0.794193 0.809342 F\n0.090117 0.205807 0.190658 F\n0.909883 0.205807 0.690658 F\n0.090117 0.794193 0.309342 F\n",
"nsites": 60,
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"elements": [
"Na",
"Ca",
"Zr",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Ti-Zr",
"density": 3.3949983208898233,
"density_atomic": 0.07979311405295438,
"volume": 751.9445845938691,
"volume_molar": 7.5471935535733445,
"formula_full": "Na8 Ca2 Zr4 Ti2 Si8 O32 F4",
"formula_reduced": "Na4CaZr2TiSi4(O8F)2",
"formula_anonymous": "ABC2D2E4F4G16",
"energy": -471.80081504,
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"updated_at": "2021-11-28T01:37:29.325000Z",
"spacegroup": 13
},
{
"id": "mp-698312",
"created_at": "2022-09-04T14:44:22.100729Z",
"structure_string": "K4 H4 Pt1 C6 S2 N2 O12\n1.0\n6.723595 0.000000 0.000000\n-2.289208 6.778276 0.000000\n-0.034858 -2.289326 10.984819\nK H Pt C S N O\n4 4 1 6 2 2 12\ndirect\n0.593695 0.755907 0.449142 K\n0.406305 0.244093 0.550858 K\n0.549918 0.097654 0.192345 K\n0.450082 0.902346 0.807655 K\n0.854021 0.456503 0.401073 H\n0.145979 0.543497 0.598927 H\n0.847121 0.282590 0.465937 H\n0.152879 0.717410 0.534063 H\n0.000000 0.000000 0.000000 Pt\n0.198389 0.355680 0.227798 C\n0.801611 0.644320 0.772202 C\n0.988338 0.866944 0.232641 C\n0.011662 0.133056 0.767359 C\n0.109263 0.834593 0.343632 C\n0.890737 0.165407 0.656368 C\n0.056593 0.328693 0.100017 S\n0.943407 0.671307 0.899983 S\n0.302414 0.379396 0.317890 N\n0.697586 0.620604 0.682110 N\n0.112501 0.924169 0.147436 O\n0.887499 0.075831 0.852564 O\n0.798628 0.845852 0.233771 O\n0.201372 0.154148 0.766229 O\n0.306917 0.908171 0.354428 O\n0.693083 0.091829 0.645572 O\n0.993402 0.742792 0.417785 O\n0.006598 0.257208 0.582215 O\n0.763309 0.321272 0.407617 O\n0.236691 0.678728 0.592383 O\n0.532725 0.269332 0.983730 O\n0.467275 0.730668 0.016270 O\n",
"nsites": 31,
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"elements": [
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"H",
"Pt",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-Pt-S",
"density": 2.3606851900108206,
"density_atomic": 0.06192243049682063,
"volume": 500.6263441418321,
"volume_molar": 9.725297782536499,
"formula_full": "K4 H4 Pt1 C6 S2 N2 O12",
"formula_reduced": "K4H4PtC6S2(NO6)2",
"formula_anonymous": "AB2C2D4E4F6G12",
"energy": -197.85617485,
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"updated_at": "2021-11-28T01:36:23.541000Z",
"spacegroup": 2
},
{
"id": "mp-1221134",
"created_at": "2022-09-04T14:44:22.912392Z",
"structure_string": "Na1 Ca2 Mg5 Al1 Si7 O22 F2\n1.0\n5.332839 0.000000 0.000000\n2.551589 9.649477 0.000000\n1.285733 4.801133 9.100039\nNa Ca Mg Al Si O F\n1 2 5 1 7 22 2\ndirect\n0.003813 0.495872 0.992832 Na\n0.497820 0.276053 0.448658 Ca\n0.510340 0.708181 0.561845 Ca\n0.500955 0.092583 0.821380 Mg\n0.499954 0.912106 0.177337 Mg\n0.995632 0.002315 0.998358 Mg\n0.996752 0.179189 0.649341 Mg\n0.001175 0.822078 0.355512 Mg\n0.699026 0.364524 0.831444 Al\n0.189156 0.466212 0.653959 Si\n0.196347 0.113409 0.346106 Si\n0.804316 0.542095 0.340191 Si\n0.804536 0.882190 0.658151 Si\n0.703524 0.195416 0.170483 Si\n0.297497 0.638948 0.167240 Si\n0.300169 0.805390 0.832494 Si\n0.219159 0.612832 0.494697 O\n0.208398 0.116758 0.498426 O\n0.792989 0.386717 0.491074 O\n0.791651 0.878458 0.506892 O\n0.273411 0.293957 0.655605 O\n0.276021 0.946384 0.342505 O\n0.725708 0.711080 0.339905 O\n0.723004 0.051812 0.656452 O\n0.786831 0.186355 0.828895 O\n0.780875 0.025742 0.172668 O\n0.217447 0.805540 0.168205 O\n0.227389 0.972747 0.831047 O\n0.892542 0.497015 0.717780 O\n0.897634 0.207283 0.276320 O\n0.099226 0.521696 0.263387 O\n0.098977 0.787789 0.735306 O\n0.721886 0.341707 0.009596 O\n0.284832 0.660142 0.999728 O\n0.385142 0.470554 0.763835 O\n0.405084 0.224941 0.235989 O\n0.593491 0.541954 0.230150 O\n0.596108 0.770760 0.769393 O\n0.288081 0.100166 0.001707 F\n0.713103 0.891046 0.005107 F\n",
"nsites": 40,
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"elements": [
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"O",
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],
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"density": 2.97241252952764,
"density_atomic": 0.08541900141937972,
"volume": 468.27988310953106,
"volume_molar": 7.050118427904856,
"formula_full": "Na1 Ca2 Mg5 Al1 Si7 O22 F2",
"formula_reduced": "NaCa2Mg5AlSi7(O11F)2",
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"energy": -300.85081856,
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"updated_at": "2021-11-28T01:36:34.623000Z",
"spacegroup": 1
},
{
"id": "mp-1235341",
"created_at": "2022-09-04T14:46:41.814651Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.785878 0.000000 0.000000\n0.000000 3.935654 -0.075261\n0.000000 -0.171118 14.580811\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.509943 0.870068 Ba\n0.500000 0.496284 0.229806 Sr\n0.500000 0.994568 0.717437 Li\n0.500000 0.521947 0.482419 Nd\n0.000000 0.008519 0.052499 Tl\n0.000000 0.039372 0.598050 Cu\n0.000000 0.007748 0.354467 Cu\n0.500000 0.034457 0.588840 O\n0.000000 0.536223 0.580933 O\n0.500000 0.009822 0.378942 O\n0.000000 0.508556 0.365462 O\n0.000000 0.028756 0.804852 O\n0.000000 0.987271 0.204862 O\n0.500000 0.414203 0.042197 O\n",
"nsites": 14,
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"elements": [
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"Sr",
"Li",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 6.265906363359067,
"density_atomic": 0.0644555481575554,
"volume": 217.20395528680237,
"volume_molar": 9.34309137404193,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
"energy": -83.93268655,
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"updated_at": "2021-11-28T01:37:45.731000Z",
"spacegroup": 6
},
{
"id": "mp-1200564",
"created_at": "2022-09-04T14:46:56.095422Z",
"structure_string": "Zn2 Si6 Ge2 H70 C26 Br2 O2\n1.0\n10.114176 0.000000 0.000000\n-1.386504 10.934594 0.000000\n-3.729695 -1.026150 13.277225\nZn Si Ge H C Br O\n2 6 2 70 26 2 2\ndirect\n0.904200 0.868519 0.910908 Zn\n0.095800 0.131481 0.089092 Zn\n0.089628 0.725535 0.733489 Si\n0.910372 0.274465 0.266511 Si\n0.730387 0.552708 0.738862 Si\n0.269613 0.447292 0.261138 Si\n0.746519 0.872888 0.619091 Si\n0.253481 0.127112 0.380909 Si\n0.863295 0.752590 0.748873 Ge\n0.136705 0.247410 0.251127 Ge\n0.226405 0.907231 0.848113 H\n0.773595 0.092769 0.151887 H\n0.317508 0.852820 0.764906 H\n0.682492 0.147180 0.235094 H\n0.184149 0.944395 0.720077 H\n0.815851 0.055605 0.279923 H\n0.734416 0.469835 0.567063 H\n0.265584 0.530165 0.432937 H\n0.870089 0.422626 0.662580 H\n0.129911 0.577374 0.337420 H\n0.696659 0.351609 0.643567 H\n0.303341 0.648391 0.356433 H\n0.602353 0.917611 0.955739 H\n0.397647 0.082389 0.044261 H\n0.560696 0.761589 0.905655 H\n0.439304 0.238411 0.094345 H\n0.174084 0.635275 0.898929 H\n0.825916 0.364725 0.101071 H\n0.106070 0.516885 0.799833 H\n0.893930 0.483115 0.200167 H\n0.272134 0.602633 0.813956 H\n0.727866 0.397367 0.186044 H\n0.620395 0.625177 0.125280 H\n0.379605 0.374823 0.874720 H\n0.655482 0.754018 0.213093 H\n0.344518 0.245982 0.786907 H\n0.846995 0.687476 0.111082 H\n0.153005 0.312524 0.888918 H\n0.853206 0.838985 0.163482 H\n0.146794 0.161015 0.836518 H\n0.624163 0.704704 0.483650 H\n0.375837 0.295296 0.516350 H\n0.643262 0.850390 0.434013 H\n0.356738 0.149610 0.565987 H\n0.786838 0.767393 0.467254 H\n0.213162 0.232607 0.532746 H\n0.504541 0.596584 0.625749 H\n0.495459 0.403416 0.374251 H\n0.481698 0.466696 0.694773 H\n0.518302 0.533304 0.305227 H\n0.506450 0.617637 0.754212 H\n0.493550 0.382363 0.245788 H\n0.882848 0.471129 0.889734 H\n0.117152 0.528871 0.110266 H\n0.747663 0.537355 0.922386 H\n0.252337 0.462645 0.077614 H\n0.711753 0.390219 0.854371 H\n0.288247 0.609781 0.145629 H\n0.508006 0.835354 0.644701 H\n0.491994 0.164646 0.355299 H\n0.606195 0.971558 0.715902 H\n0.393805 0.028442 0.284098 H\n0.534074 0.971985 0.583836 H\n0.465926 0.028015 0.416164 H\n0.519262 0.872108 0.096071 H\n0.480738 0.127892 0.903929 H\n0.442168 0.729042 0.030724 H\n0.557832 0.270958 0.969276 H\n0.049237 0.738652 0.547182 H\n0.950763 0.261348 0.452818 H\n0.196464 0.666472 0.600563 H\n0.803536 0.333528 0.399437 H\n0.027270 0.582611 0.575867 H\n0.972730 0.417389 0.424133 H\n0.953774 0.004830 0.593724 H\n0.046226 0.995170 0.406276 H\n0.799107 0.072339 0.553028 H\n0.200893 0.927661 0.446972 H\n0.886554 0.078850 0.683687 H\n0.113446 0.921150 0.316313 H\n0.215449 0.872270 0.770405 C\n0.784551 0.127730 0.229595 C\n0.761659 0.439739 0.643763 C\n0.238341 0.560261 0.356237 C\n0.607845 0.822021 0.975199 C\n0.392155 0.177979 0.024801 C\n0.166653 0.608670 0.820071 C\n0.833347 0.391330 0.179929 C\n0.648668 0.725569 0.134618 C\n0.351332 0.274431 0.865382 C\n0.786488 0.764032 0.110933 C\n0.213512 0.235968 0.889067 C\n0.695637 0.790024 0.489133 C\n0.304363 0.209976 0.510867 C\n0.537787 0.560164 0.699881 C\n0.462213 0.439836 0.300119 C\n0.772598 0.482116 0.863559 C\n0.227402 0.517884 0.136441 C\n0.583156 0.916039 0.643954 C\n0.416844 0.083961 0.356046 C\n0.541438 0.789154 0.059774 C\n0.458562 0.210846 0.940226 C\n0.088989 0.673083 0.601650 C\n0.911011 0.326917 0.398350 C\n0.858424 0.020985 0.612523 C\n0.141576 0.979015 0.387477 C\n0.878732 0.097384 0.938568 Br\n0.121268 0.902616 0.061432 Br\n0.753057 0.805369 0.009547 O\n0.246943 0.194631 0.990453 O\n",
"nsites": 110,
"nelements": 7,
"elements": [
"Zn",
"Si",
"Ge",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Ge-H-O-Si-Zn",
"density": 1.1526304818312592,
"density_atomic": 0.07491213956235893,
"volume": 1468.3868414735769,
"volume_molar": 8.038938408623352,
"formula_full": "Zn2 Si6 Ge2 H70 C26 Br2 O2",
"formula_reduced": "ZnSi3GeH35C13BrO",
"formula_anonymous": "ABCDE3F13G35",
"energy": -560.74061595,
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"updated_at": "2021-11-28T01:37:48.912000Z",
"spacegroup": 2
},
{
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"structure_string": "B2 P6 H60 Ir2 C18 O3 F8\n1.0\n9.404670 0.013556 -1.226528\n-1.506774 9.867731 -0.945202\n0.096900 0.233084 11.502017\nB P H Ir C O F\n2 6 60 2 18 3 8\ndirect\n0.860367 0.826435 0.181923 B\n0.140639 0.173808 0.818381 B\n0.739963 0.792132 0.643551 P\n0.263064 0.199841 0.360764 P\n0.428754 0.694718 0.751488 P\n0.562732 0.310030 0.251530 P\n0.688920 0.455362 0.709007 P\n0.299359 0.534444 0.283240 P\n0.193448 0.629517 0.802735 H\n0.801179 0.381210 0.203609 H\n0.608959 0.976278 0.589787 H\n0.393697 0.016114 0.413704 H\n0.297186 0.880347 0.788924 H\n0.702778 0.128075 0.213458 H\n0.668904 0.894013 0.465214 H\n0.331398 0.098146 0.537739 H\n0.193028 0.611825 0.645225 H\n0.798809 0.390647 0.359833 H\n0.759603 0.317390 0.549747 H\n0.244228 0.673231 0.447104 H\n0.875023 0.722119 0.488608 H\n0.127986 0.275343 0.512913 H\n0.886329 0.969426 0.778529 H\n0.117757 0.030552 0.220333 H\n0.592708 0.748096 0.935052 H\n0.409711 0.252412 0.061832 H\n0.897505 0.455219 0.601683 H\n0.097815 0.544109 0.396926 H\n0.256965 0.487136 0.731882 H\n0.735775 0.519597 0.276630 H\n0.874707 0.312816 0.685327 H\n0.126744 0.687574 0.314343 H\n0.501598 0.578031 0.919084 H\n0.498476 0.422590 0.077402 H\n0.097108 0.804492 0.036148 H\n0.904213 0.194607 0.963746 H\n0.649354 0.246224 0.802967 H\n0.353253 0.746792 0.197512 H\n0.981799 0.844894 0.596234 H\n0.019741 0.152076 0.404944 H\n0.850652 0.436606 0.887349 H\n0.144442 0.562018 0.104512 H\n0.374343 0.892020 0.655026 H\n0.624636 0.113617 0.346930 H\n0.471150 0.726105 0.548758 H\n0.530745 0.299611 0.477255 H\n0.407486 0.715486 0.956999 H\n0.596305 0.286167 0.046041 H\n0.494529 0.331357 0.798568 H\n0.504594 0.657145 0.201833 H\n0.743050 0.566965 0.910444 H\n0.249495 0.429150 0.081280 H\n0.793709 0.009822 0.566949 H\n0.207867 0.982412 0.434516 H\n0.723059 0.909832 0.833021 H\n0.282386 0.090994 0.167755 H\n0.891849 0.595801 0.831308 H\n0.097063 0.401272 0.156768 H\n0.945682 0.672456 0.627671 H\n0.060837 0.323803 0.372659 H\n0.483448 0.940187 0.793576 H\n0.517703 0.064376 0.207776 H\n0.866456 0.812719 0.843299 H\n0.140681 0.190614 0.161643 H\n0.529563 0.243225 0.668657 H\n0.466785 0.741086 0.332930 H\n0.164225 0.908299 0.957229 H\n0.836271 0.092377 0.043551 H\n0.553995 0.616849 0.615585 Ir\n0.430050 0.381512 0.391530 Ir\n0.810853 0.879139 0.788086 C\n0.195135 0.120747 0.213635 C\n0.698701 0.932215 0.558235 C\n0.303571 0.059695 0.444712 C\n0.580596 0.304767 0.749478 C\n0.417402 0.683206 0.249647 C\n0.901403 0.753498 0.583228 C\n0.101833 0.242383 0.418674 C\n0.250011 0.595300 0.730438 C\n0.741907 0.411016 0.275541 C\n0.393166 0.868666 0.746608 C\n0.606140 0.137615 0.255340 C\n0.803733 0.519499 0.847629 C\n0.187477 0.476632 0.143092 C\n0.818061 0.377651 0.628772 C\n0.179490 0.618062 0.368225 C\n0.489936 0.683388 0.905743 C\n0.511275 0.318197 0.094050 C\n0.167345 0.816315 0.980194 O\n0.835557 0.184670 0.021052 O\n0.386165 0.499519 0.522163 O\n0.981464 0.767805 0.149013 F\n0.017963 0.230924 0.849442 F\n0.745124 0.722434 0.184557 F\n0.255514 0.278815 0.818344 F\n0.899921 0.899706 0.293754 F\n0.104497 0.101275 0.706010 F\n0.820472 0.915128 0.096356 F\n0.179249 0.084385 0.903908 F\n",
"nsites": 99,
"nelements": 7,
"elements": [
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"P",
"H",
"Ir",
"C",
"O",
"F"
],
"chemical_system": "B-C-F-H-Ir-O-P",
"density": 1.6562377825250278,
"density_atomic": 0.09240866960649097,
"volume": 1071.3280520277726,
"volume_molar": 6.516856898432172,
"formula_full": "B2 P6 H60 Ir2 C18 O3 F8",
"formula_reduced": "B2P6H60Ir2C18O3F8",
"formula_anonymous": "A2B2C3D6E8F18G60",
"energy": -523.2679068799999,
"energy_per_atom": -5.285534412929293,
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"formation_energy": null,
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"energy_uncorrected": -517.51090688,
"band_gap": 1.0734,
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"is_magnetic": false,
"total_magnetization": 0.0038777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.062000Z",
"spacegroup": 1
},
{
"id": "mp-1050641",
"created_at": "2022-09-04T14:44:04.196476Z",
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0.011692 H\n0.404375 0.698674 0.988308 H\n0.742734 0.223812 0.019328 H\n0.257266 0.776188 0.980672 H\n0.698085 0.304548 0.930465 H\n0.301915 0.695452 0.069535 H\n0.500792 0.206286 0.018943 H\n0.499208 0.793714 0.981057 H\n0.534208 0.144792 0.941303 H\n0.465793 0.855208 0.058697 H\n0.574113 0.056799 0.031054 H\n0.425887 0.943201 0.968946 H\n0.892153 0.044262 0.746969 H\n0.107847 0.955738 0.253031 H\n0.175402 0.929297 0.592619 H\n0.824598 0.070703 0.407381 H\n0.112847 0.079492 0.583815 H\n0.887153 0.920508 0.416185 H\n0.191923 0.988321 0.658547 H\n0.808077 0.011679 0.341453 H\n0.064515 0.843831 0.632703 H\n0.935485 0.156169 0.367297 H\n0.002326 0.837120 0.727580 H\n0.997674 0.162880 0.272420 H\n0.917771 0.927148 0.654878 H\n0.082229 0.072852 0.345122 H\n0.700739 0.446703 0.750197 H\n0.299261 0.553297 0.249803 H\n0.745005 0.600297 0.890158 H\n0.254995 0.399703 0.109842 H\n0.823655 0.450045 0.905932 H\n0.176345 0.549955 0.094068 H\n0.865385 0.540773 0.824605 H\n0.134615 0.459227 0.175395 H\n0.585072 0.662964 0.856101 H\n0.414928 0.337036 0.143899 H\n0.577462 0.648805 0.768069 H\n0.422538 0.351195 0.231931 H\n0.543904 0.556468 0.851992 H\n0.456096 0.443532 0.148008 H\n0.266912 0.194100 0.581541 H\n0.733088 0.805900 0.418459 H\n0.322594 0.273939 0.350434 H\n0.677406 0.726061 0.649566 H\n0.193339 0.258071 0.389588 H\n0.806661 0.741929 0.610412 H\n0.205911 0.383665 0.390069 H\n0.794089 0.616335 0.609931 H\n0.458695 0.167701 0.412170 H\n0.541305 0.832299 0.587830 H\n0.450060 0.195525 0.499801 H\n0.549940 0.804475 0.500199 H\n0.428007 0.076221 0.496740 H\n0.571993 0.923779 0.503260 H\n0.688113 0.501767 0.591488 H\n0.311887 0.498233 0.408512 H\n0.835532 0.242083 0.480376 H\n0.164468 0.757917 0.519624 H\n0.912007 0.329860 0.460859 H\n0.087993 0.670140 0.539141 H\n0.913185 0.229500 0.548575 H\n0.086815 0.770500 0.451425 H\n0.656112 0.326024 0.500498 H\n0.343888 0.673976 0.499502 H\n0.598763 0.374552 0.585047 H\n0.401237 0.625448 0.414953 H\n0.602847 0.473525 0.496329 H\n0.397153 0.526475 0.503671 H\n0.023836 0.256873 0.960774 C\n0.976164 0.743127 0.039226 C\n0.002905 0.203211 0.096268 C\n0.997095 0.796789 0.903732 C\n0.097200 0.338682 0.020796 C\n0.902800 0.661318 0.979204 C\n0.761605 0.076963 0.941238 C\n0.238395 0.923037 0.058762 C\n0.677502 0.251016 0.984276 C\n0.322498 0.748984 0.015724 C\n0.564017 0.138761 0.991809 C\n0.435984 0.861239 0.008191 C\n0.966998 0.060122 0.713655 C\n0.033002 0.939878 0.286345 C\n0.133698 0.996523 0.623629 C\n0.866302 0.003477 0.376371 C\n0.001442 0.894057 0.671587 C\n0.998558 0.105943 0.328413 C\n0.761429 0.445098 0.780746 C\n0.238571 0.554902 0.219254 C\n0.792503 0.528917 0.863081 C\n0.207497 0.471082 0.136919 C\n0.599502 0.601665 0.824417 C\n0.400498 0.398335 0.175583 C\n0.223942 0.245991 0.531777 C\n0.776058 0.754009 0.468223 C\n0.250964 0.291762 0.395230 C\n0.749036 0.708238 0.604770 C\n0.414124 0.164860 0.469576 C\n0.585876 0.835140 0.530424 C\n0.770049 0.439907 0.570418 C\n0.229951 0.560093 0.429582 C\n0.861351 0.288923 0.504568 C\n0.138649 0.711077 0.495432 C\n0.647531 0.388323 0.529311 C\n0.352469 0.611677 0.470689 C\n0.690553 0.044121 0.587894 I\n0.309447 0.955879 0.412106 I\n0.680585 0.894739 0.827812 I\n0.319415 0.105261 0.172188 I\n0.398015 0.969714 0.711644 I\n0.601985 0.030286 0.288356 I\n0.607698 0.266010 0.760159 I\n0.392302 0.733990 0.239841 I\n0.370503 0.329455 0.627254 I\n0.629497 0.670545 0.372746 I\n0.327091 0.194985 0.860477 I\n0.672909 0.805015 0.139523 I\n0.396492 0.630327 0.673167 I\n0.603508 0.369673 0.326833 I\n0.321176 0.486943 0.909887 I\n0.678824 0.513057 0.090113 I\n0.083155 0.532514 0.729033 I\n0.916845 0.467486 0.270967 I\n0.671074 0.152900 0.972062 N\n0.328926 0.847100 0.027938 N\n0.039440 0.267108 0.024363 N\n0.960560 0.732892 0.975637 N\n0.031466 0.986488 0.670354 N\n0.968534 0.013512 0.329646 N\n0.718660 0.523288 0.821246 N\n0.281340 0.476712 0.178754 N\n0.293756 0.235681 0.467192 N\n0.706244 0.764319 0.532808 N\n0.760103 0.373748 0.535966 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"elements": [
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],
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"volume_molar": 9.807985331333587,
"formula_full": "Na6 Bi4 H84 C36 I18 N12 O18",
"formula_reduced": "Na3Bi2H42C18I9(N2O3)3",
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"updated_at": "2021-11-28T01:36:22.590000Z",
"spacegroup": 2
}
]
}