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{
"id": "mp-777863",
"created_at": "2022-09-04T14:42:25.680548Z",
"structure_string": "Li24 Mn4 V12 P24 O96\n1.0\n10.241685 0.091026 -0.001309\n-3.328160 9.650697 0.043792\n-0.002091 0.075128 16.679396\nLi Mn V P O\n24 4 12 24 96\ndirect\n0.060029 0.938755 0.813362 Li\n0.062726 0.437736 0.687727 Li\n0.189386 0.812699 0.438435 Li\n0.249414 0.500043 0.875945 Li\n0.249365 0.499633 0.376078 Li\n0.311005 0.688945 0.061016 Li\n0.184306 0.310699 0.062222 Li\n0.439647 0.561362 0.686475 Li\n0.250332 0.001955 0.624284 Li\n0.562077 0.939102 0.187319 Li\n0.313252 0.188154 0.437742 Li\n0.250469 0.999747 0.123809 Li\n0.688327 0.811693 0.562142 Li\n0.437767 0.063248 0.812607 Li\n0.562211 0.436604 0.313513 Li\n0.814116 0.689434 0.937870 Li\n0.687880 0.309828 0.938721 Li\n0.749166 0.499646 0.625249 Li\n0.749560 0.498883 0.124489 Li\n0.751044 0.000973 0.874803 Li\n0.811699 0.188546 0.561922 Li\n0.937411 0.559986 0.312347 Li\n0.750590 0.998952 0.375352 Li\n0.937960 0.063033 0.186525 Li\n0.000013 0.500091 0.499987 Mn\n0.000617 0.000316 0.500217 Mn\n0.749509 0.750496 0.750362 Mn\n0.500173 0.999914 0.000030 Mn\n0.999424 0.500310 0.000028 V\n0.249765 0.750769 0.749811 V\n0.250078 0.749999 0.249944 V\n0.000034 0.000106 0.000108 V\n0.249980 0.250688 0.749769 V\n0.250488 0.249379 0.249653 V\n0.499910 0.499888 0.499858 V\n0.499364 0.499484 0.999705 V\n0.500540 0.999680 0.500015 V\n0.749977 0.749229 0.250227 V\n0.749953 0.250026 0.750052 V\n0.750275 0.249294 0.250249 V\n0.998977 0.751938 0.623931 P\n0.061889 0.937963 0.312899 P\n0.999598 0.749761 0.125562 P\n0.183217 0.808868 0.937281 P\n0.000317 0.251178 0.874978 P\n0.001400 0.248360 0.376396 P\n0.062303 0.437242 0.188562 P\n0.315804 0.691476 0.562701 P\n0.191006 0.318076 0.561898 P\n0.499609 0.751332 0.876469 P\n0.565567 0.937714 0.689037 P\n0.310840 0.184807 0.938584 P\n0.500374 0.750384 0.374370 P\n0.437967 0.561358 0.187305 P\n0.559712 0.434538 0.812071 P\n0.499706 0.248722 0.625112 P\n0.437928 0.062569 0.311472 P\n0.688326 0.813846 0.061754 P\n0.500077 0.248431 0.123176 P\n0.809841 0.683213 0.437823 P\n0.684787 0.309036 0.437561 P\n0.934194 0.562476 0.810980 P\n0.816168 0.190622 0.062541 P\n0.940425 0.066100 0.687626 P\n0.011945 0.902294 0.104055 O\n0.047944 0.847719 0.938773 O\n0.060830 0.856816 0.553236 O\n0.104950 0.987586 0.400349 O\n0.102600 0.813432 0.692766 O\n0.102795 0.803298 0.309062 O\n0.010479 0.399647 0.397197 O\n0.089896 0.590263 0.795165 O\n0.150893 0.761976 0.147145 O\n0.054373 0.357759 0.556331 O\n0.158734 0.651051 0.953784 O\n0.060571 0.352728 0.944504 O\n0.106742 0.489385 0.101771 O\n0.237112 0.853048 0.850022 O\n0.134832 0.543417 0.253747 O\n0.211928 0.621068 0.497000 O\n0.102507 0.311589 0.804836 O\n0.101090 0.301177 0.192669 O\n0.286312 0.879010 0.003260 O\n0.262439 0.647909 0.650140 O\n0.365385 0.956639 0.246112 O\n0.339862 0.849058 0.545991 O\n0.096892 0.092103 0.704764 O\n0.152445 0.260442 0.355777 O\n0.409934 0.910616 0.704648 O\n0.349011 0.737901 0.352670 O\n0.168135 0.163864 0.546846 O\n0.238762 0.362921 0.648893 O\n0.136519 0.046711 0.247935 O\n0.398123 0.691057 0.806656 O\n0.397415 0.696269 0.190952 O\n0.203267 0.111585 0.004040 O\n0.297472 0.392535 0.495743 O\n0.509868 0.903668 0.897631 O\n0.261177 0.141737 0.851930 O\n0.363506 0.452380 0.252109 O\n0.436855 0.647609 0.946348 O\n0.337177 0.340663 0.954628 O\n0.395177 0.511408 0.100145 O\n0.451043 0.652605 0.560960 O\n0.403096 0.408837 0.795081 O\n0.553417 0.855442 0.057320 O\n0.348895 0.236623 0.143872 O\n0.608906 0.987006 0.601789 O\n0.560160 0.852414 0.443716 O\n0.489198 0.598443 0.395667 O\n0.396970 0.188318 0.695118 O\n0.399075 0.198617 0.307430 O\n0.607263 0.801699 0.693897 O\n0.604104 0.810829 0.304507 O\n0.510813 0.400587 0.603505 O\n0.440198 0.146528 0.555673 O\n0.393213 0.010367 0.398126 O\n0.651094 0.763159 0.856430 O\n0.446277 0.144000 0.943326 O\n0.592804 0.586328 0.205094 O\n0.549563 0.347834 0.439587 O\n0.601907 0.486688 0.898865 O\n0.661807 0.658309 0.045170 O\n0.562187 0.352052 0.053192 O\n0.631216 0.540449 0.746295 O\n0.737429 0.856104 0.148999 O\n0.488940 0.095709 0.102054 O\n0.702538 0.608118 0.503211 O\n0.796623 0.887833 0.997020 O\n0.600502 0.299237 0.810129 O\n0.601184 0.308002 0.192859 O\n0.868986 0.960533 0.753698 O\n0.762583 0.639340 0.350214 O\n0.832732 0.837236 0.453223 O\n0.651028 0.261140 0.646888 O\n0.593985 0.087625 0.294781 O\n0.847702 0.740067 0.643842 O\n0.907283 0.912824 0.294914 O\n0.660550 0.151293 0.453897 O\n0.637473 0.043641 0.754127 O\n0.737898 0.353081 0.350226 O\n0.892689 0.698598 0.806031 O\n0.713184 0.120755 0.996438 O\n0.896506 0.689186 0.195590 O\n0.788628 0.379192 0.503334 O\n0.862360 0.456378 0.746001 O\n0.762460 0.146019 0.149647 O\n0.891030 0.513159 0.898333 O\n0.939034 0.648341 0.056144 O\n0.840815 0.348597 0.046373 O\n0.945879 0.642729 0.443095 O\n0.849076 0.239008 0.853287 O\n0.906185 0.411566 0.205490 O\n0.990725 0.601002 0.603154 O\n0.899268 0.201214 0.689841 O\n0.898115 0.187631 0.307723 O\n0.897931 0.014217 0.600602 O\n0.940251 0.143344 0.447041 O\n0.951413 0.151804 0.060729 O\n0.987972 0.098670 0.896763 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.290695906299747,
"density_atomic": 0.09675852432742559,
"volume": 1653.6010766200682,
"volume_molar": 6.223886527683497,
"formula_full": "Li24 Mn4 V12 P24 O96",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -1217.9270722,
"energy_per_atom": -7.612044201250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.9030722,
"band_gap": 0.4703000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.030000Z",
"spacegroup": 1
},
{
"id": "mp-736386",
"created_at": "2022-09-04T14:41:58.357498Z",
"structure_string": "V4 H96 C16 N16 Cl28\n1.0\n7.389582 0.000000 0.000000\n0.000000 16.153216 0.000000\n0.000000 12.349283 15.793615\nV H C N Cl\n4 96 16 16 28\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.433053 0.968238 0.155216 H\n0.566947 0.031762 0.844784 H\n0.433053 0.031762 0.344784 H\n0.566947 0.968238 0.655216 H\n0.434129 0.942907 0.085484 H\n0.565871 0.057093 0.914516 H\n0.434129 0.057093 0.414516 H\n0.565871 0.942907 0.585484 H\n0.626786 0.959418 0.119811 H\n0.373214 0.040582 0.880189 H\n0.626786 0.040582 0.380189 H\n0.373214 0.959418 0.619811 H\n0.133275 0.789698 0.882216 H\n0.866725 0.210302 0.117784 H\n0.133275 0.210302 0.617784 H\n0.866725 0.789698 0.382216 H\n0.056291 0.803672 0.953101 H\n0.943709 0.196328 0.046899 H\n0.056291 0.196328 0.546899 H\n0.943709 0.803672 0.453101 H\n0.137975 0.908008 0.859756 H\n0.862025 0.091992 0.140244 H\n0.137975 0.091992 0.640244 H\n0.862025 0.908008 0.359756 H\n0.442288 0.527566 0.118613 H\n0.557712 0.472434 0.881387 H\n0.442288 0.472434 0.381387 H\n0.557712 0.527566 0.618613 H\n0.476208 0.558182 0.023426 H\n0.523792 0.441818 0.976574 H\n0.476208 0.441818 0.476574 H\n0.523792 0.558182 0.523426 H\n0.649999 0.554377 0.079302 H\n0.350001 0.445623 0.920698 H\n0.649999 0.445623 0.420698 H\n0.350001 0.554377 0.579302 H\n0.866917 0.401977 0.219616 H\n0.133083 0.598023 0.780384 H\n0.866917 0.598023 0.280384 H\n0.133083 0.401977 0.719616 H\n0.842203 0.316213 0.323890 H\n0.157797 0.683787 0.676110 H\n0.842203 0.683787 0.176110 H\n0.157797 0.316213 0.823890 H\n0.927615 0.275582 0.271693 H\n0.072385 0.724418 0.728307 H\n0.927615 0.724418 0.228307 H\n0.072385 0.275582 0.771693 H\n0.402391 0.774002 0.197480 H\n0.597609 0.225998 0.802520 H\n0.402391 0.225998 0.302520 H\n0.597609 0.774002 0.697480 H\n0.470851 0.800058 0.268874 H\n0.529149 0.199942 0.731126 H\n0.470851 0.199942 0.231126 H\n0.529149 0.800058 0.768874 H\n0.637310 0.783219 0.213619 H\n0.362690 0.216781 0.786381 H\n0.637310 0.216781 0.286381 H\n0.362690 0.783219 0.713619 H\n0.785866 0.801870 0.901452 H\n0.214134 0.198130 0.098548 H\n0.785866 0.198130 0.598548 H\n0.214134 0.801870 0.401452 H\n0.837457 0.939229 0.828429 H\n0.162543 0.060771 0.171571 H\n0.837457 0.060771 0.671571 H\n0.162543 0.939229 0.328429 H\n0.882225 0.853693 0.800830 H\n0.117775 0.146307 0.199170 H\n0.882225 0.146307 0.699170 H\n0.117775 0.853693 0.300830 H\n0.481620 0.697401 0.072582 H\n0.518380 0.302599 0.927418 H\n0.481620 0.302599 0.427418 H\n0.518380 0.697401 0.572582 H\n0.600843 0.732278 0.980972 H\n0.399157 0.267722 0.019028 H\n0.600843 0.267722 0.519028 H\n0.399157 0.732278 0.480972 H\n0.361053 0.713130 0.987251 H\n0.638947 0.286870 0.012749 H\n0.361053 0.286870 0.512749 H\n0.638947 0.713130 0.487251 H\n0.164340 0.428218 0.224381 H\n0.835660 0.571782 0.775619 H\n0.164340 0.571782 0.275619 H\n0.835660 0.428218 0.724381 H\n0.196065 0.292095 0.312970 H\n0.803935 0.707905 0.687030 H\n0.196065 0.707905 0.187030 H\n0.803935 0.292095 0.812970 H\n0.106753 0.379977 0.330455 H\n0.893247 0.620023 0.669545 H\n0.106753 0.620023 0.169545 H\n0.893247 0.379977 0.830455 H\n0.502052 0.812687 0.209997 C\n0.497948 0.187313 0.790003 C\n0.502052 0.187313 0.290003 C\n0.497948 0.812687 0.709997 C\n0.877743 0.860580 0.851864 C\n0.122257 0.139420 0.148136 C\n0.877743 0.139420 0.648136 C\n0.122257 0.860580 0.351864 C\n0.487117 0.687976 0.023179 C\n0.512883 0.312024 0.976821 C\n0.487117 0.312024 0.476821 C\n0.512883 0.687976 0.523179 C\n0.112942 0.361831 0.286211 C\n0.887058 0.638169 0.713789 C\n0.112942 0.638169 0.213789 C\n0.887058 0.361831 0.786211 C\n0.498779 0.927536 0.138116 N\n0.501221 0.072464 0.861884 N\n0.498779 0.072464 0.361884 N\n0.501221 0.927536 0.638116 N\n0.062937 0.839289 0.889055 N\n0.937063 0.160711 0.110945 N\n0.062937 0.160711 0.610945 N\n0.937063 0.839289 0.389055 N\n0.515051 0.575126 0.063270 N\n0.484949 0.424874 0.936730 N\n0.515051 0.424874 0.436730 N\n0.484949 0.575126 0.563270 N\n0.925729 0.337644 0.274274 N\n0.074271 0.662356 0.725726 N\n0.925729 0.662356 0.225726 N\n0.074271 0.337644 0.774274 N\n0.780277 0.873432 0.026060 Cl\n0.219723 0.126568 0.973940 Cl\n0.780277 0.126568 0.473940 Cl\n0.219723 0.873432 0.526060 Cl\n0.989422 0.087251 0.849191 Cl\n0.010578 0.912749 0.150809 Cl\n0.989422 0.912749 0.650809 Cl\n0.010578 0.087251 0.349191 Cl\n0.241336 0.888979 0.015725 Cl\n0.758664 0.111021 0.984275 Cl\n0.241336 0.111021 0.484275 Cl\n0.758664 0.888979 0.515725 Cl\n0.019662 0.412405 0.936459 Cl\n0.980338 0.587595 0.063541 Cl\n0.019662 0.587595 0.563541 Cl\n0.980338 0.412405 0.436459 Cl\n0.781102 0.369559 0.101479 Cl\n0.218898 0.630441 0.898521 Cl\n0.781102 0.630441 0.398521 Cl\n0.218898 0.369559 0.601479 Cl\n0.759217 0.606700 0.906150 Cl\n0.240783 0.393300 0.093850 Cl\n0.759217 0.393300 0.593850 Cl\n0.240783 0.606700 0.406150 Cl\n0.613435 0.500000 0.250000 Cl\n0.386565 0.500000 0.750000 Cl\n0.619833 0.000000 0.250000 Cl\n0.380167 0.000000 0.750000 Cl\n",
"nsites": 160,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-V",
"density": 1.5057587809027695,
"density_atomic": 0.08487104750534251,
"volume": 1885.21297548411,
"volume_molar": 7.095636188089838,
"formula_full": "V4 H96 C16 N16 Cl28",
"formula_reduced": "VH24C4N4Cl7",
"formula_anonymous": "AB4C4D7E24",
"energy": -794.88759898,
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"energy_uncorrected": -771.91959898,
"band_gap": 0.1459,
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"is_magnetic": true,
"total_magnetization": 8.2710081,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.704000Z",
"spacegroup": 13
},
{
"id": "mp-653631",
"created_at": "2022-09-04T14:41:58.608729Z",
"structure_string": "Ba8 Na32 Cu24 F96\n1.0\n-8.127937 8.127937 8.127937\n8.127937 -8.127937 8.127937\n8.127937 8.127937 -8.127937\nBa Na Cu F\n8 32 24 96\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.251896 0.251896 0.251896 Na\n0.250000 0.774462 0.524462 Na\n0.751896 0.500000 0.000000 Na\n0.748104 0.748104 0.748104 Na\n0.750000 0.225538 0.475538 Na\n0.504460 0.254460 0.250000 Na\n0.248104 0.500000 0.000000 Na\n0.000000 0.751896 0.500000 Na\n0.004460 0.754460 0.250000 Na\n0.754460 0.250000 0.004460 Na\n0.250000 0.274462 0.024462 Na\n0.995540 0.245540 0.750000 Na\n0.475538 0.750000 0.225538 Na\n0.750000 0.495540 0.745540 Na\n0.975538 0.750000 0.725538 Na\n0.274462 0.024462 0.250000 Na\n0.024462 0.250000 0.274462 Na\n0.000000 0.248104 0.500000 Na\n0.750000 0.995540 0.245540 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},
{
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"id": "mp-1204398",
"created_at": "2022-09-04T14:42:07.522873Z",
"structure_string": "Co4 Mo4 H96 N24 Cl4 O28\n1.0\n8.537980 0.000000 0.000000\n0.000000 8.846672 0.000000\n0.000000 0.000000 18.699070\nCo Mo H N Cl O\n4 4 96 24 4 28\ndirect\n0.178535 0.750000 0.332416 Co\n0.321465 0.750000 0.832416 Co\n0.821465 0.250000 0.667584 Co\n0.678535 0.250000 0.167584 Co\n0.392172 0.750000 0.098821 Mo\n0.107828 0.750000 0.598821 Mo\n0.607828 0.250000 0.901179 Mo\n0.892172 0.250000 0.401179 Mo\n0.138476 0.501444 0.396719 H\n0.361524 0.998556 0.896719 H\n0.861524 0.001444 0.603281 H\n0.638476 0.498556 0.103281 H\n0.861524 0.498556 0.603281 H\n0.638476 0.001444 0.103281 H\n0.138476 0.998556 0.396719 H\n0.361524 0.501444 0.896719 H\n0.189458 0.632017 0.455710 H\n0.310542 0.867983 0.955710 H\n0.810542 0.132017 0.544290 H\n0.689458 0.367983 0.044290 H\n0.810542 0.367983 0.544290 H\n0.689458 0.132017 0.044290 H\n0.189458 0.867983 0.455710 H\n0.310542 0.632017 0.955710 H\n0.326612 0.551593 0.406102 H\n0.173388 0.948407 0.906102 H\n0.673388 0.051593 0.593898 H\n0.826612 0.448407 0.093898 H\n0.673388 0.448407 0.593898 H\n0.826612 0.051593 0.093898 H\n0.326612 0.948407 0.406102 H\n0.173388 0.551593 0.906102 H\n0.424923 0.750000 0.252836 H\n0.075077 0.750000 0.752836 H\n0.575077 0.250000 0.747164 H\n0.924923 0.250000 0.247164 H\n0.462053 0.657495 0.328446 H\n0.037947 0.842505 0.828446 H\n0.537947 0.157495 0.671554 H\n0.962053 0.342505 0.171554 H\n0.537947 0.342505 0.671554 H\n0.962053 0.157495 0.171554 H\n0.462053 0.842505 0.328446 H\n0.037947 0.657495 0.828446 H\n0.885633 0.750000 0.310251 H\n0.614367 0.750000 0.810251 H\n0.114367 0.250000 0.689749 H\n0.385633 0.250000 0.189749 H\n0.918969 0.844657 0.384806 H\n0.581031 0.655343 0.884806 H\n0.081031 0.344657 0.615194 H\n0.418969 0.155343 0.115194 H\n0.081031 0.155343 0.615194 H\n0.418969 0.344657 0.115194 H\n0.918969 0.655343 0.384806 H\n0.581031 0.844657 0.884806 H\n0.043291 0.626780 0.228778 H\n0.456709 0.873220 0.728778 H\n0.956709 0.126780 0.771222 H\n0.543291 0.373220 0.271222 H\n0.956709 0.373220 0.771222 H\n0.543291 0.126780 0.271222 H\n0.043291 0.873220 0.228778 H\n0.456709 0.626780 0.728778 H\n0.108021 0.492815 0.283384 H\n0.391979 0.007185 0.783384 H\n0.891979 0.992815 0.716616 H\n0.608021 0.507185 0.216616 H\n0.891979 0.507185 0.716616 H\n0.608021 0.992815 0.216616 H\n0.108021 0.007185 0.283384 H\n0.391979 0.492815 0.783384 H\n0.231502 0.573936 0.225441 H\n0.268498 0.926064 0.725441 H\n0.768498 0.073936 0.774559 H\n0.731502 0.426064 0.274559 H\n0.768498 0.426064 0.774559 H\n0.731502 0.073936 0.274559 H\n0.231502 0.926064 0.225441 H\n0.268498 0.573936 0.725441 H\n0.711642 0.750000 0.012538 H\n0.788358 0.750000 0.512538 H\n0.288358 0.250000 0.987462 H\n0.211642 0.250000 0.487462 H\n0.869089 0.750000 0.055280 H\n0.630911 0.750000 0.555280 H\n0.130911 0.250000 0.944720 H\n0.369089 0.250000 0.444720 H\n0.589415 0.437618 0.418542 H\n0.910585 0.062382 0.918542 H\n0.410585 0.937618 0.581458 H\n0.089415 0.562382 0.081458 H\n0.410585 0.562382 0.581458 H\n0.089415 0.937618 0.081458 H\n0.589415 0.062382 0.418542 H\n0.910585 0.437618 0.918542 H\n0.589534 0.605667 0.447787 H\n0.910466 0.894333 0.947787 H\n0.410466 0.105667 0.552213 H\n0.089534 0.394333 0.052213 H\n0.410466 0.394333 0.552213 H\n0.089534 0.105667 0.052213 H\n0.589534 0.894333 0.447787 H\n0.910466 0.605667 0.947787 H\n0.212193 0.591257 0.405440 N\n0.287807 0.908743 0.905440 N\n0.787807 0.091257 0.594560 N\n0.712193 0.408743 0.094560 N\n0.787807 0.408743 0.594560 N\n0.712193 0.091257 0.094560 N\n0.212193 0.908743 0.405440 N\n0.287807 0.591257 0.905440 N\n0.405588 0.750000 0.307042 N\n0.094412 0.750000 0.807042 N\n0.594412 0.250000 0.692958 N\n0.905588 0.250000 0.192958 N\n0.950748 0.750000 0.356762 N\n0.549252 0.750000 0.856762 N\n0.049252 0.250000 0.643238 N\n0.450748 0.250000 0.143238 N\n0.138349 0.593029 0.259337 N\n0.361651 0.906971 0.759337 N\n0.861651 0.093029 0.740663 N\n0.638349 0.406971 0.240663 N\n0.861651 0.406971 0.740663 N\n0.638349 0.093029 0.240663 N\n0.138349 0.906971 0.259337 N\n0.361651 0.593029 0.759337 N\n0.831244 0.750000 0.186352 Cl\n0.668756 0.750000 0.686352 Cl\n0.168756 0.250000 0.813648 Cl\n0.331244 0.250000 0.313648 Cl\n0.417167 0.914860 0.153826 O\n0.082833 0.585140 0.653826 O\n0.582833 0.414860 0.846174 O\n0.917167 0.085140 0.346174 O\n0.582833 0.085140 0.846174 O\n0.917167 0.414860 0.346174 O\n0.417167 0.585140 0.153826 O\n0.082833 0.914860 0.653826 O\n0.526615 0.750000 0.024595 O\n0.973385 0.750000 0.524595 O\n0.473385 0.250000 0.975405 O\n0.026615 0.250000 0.475405 O\n0.197326 0.750000 0.061887 O\n0.302674 0.750000 0.561887 O\n0.802674 0.250000 0.938113 O\n0.697326 0.250000 0.438113 O\n0.829427 0.750000 0.006016 O\n0.670573 0.750000 0.506016 O\n0.170573 0.250000 0.993984 O\n0.329427 0.250000 0.493984 O\n0.543900 0.538629 0.410715 O\n0.956100 0.961371 0.910715 O\n0.456100 0.038629 0.589285 O\n0.043900 0.461371 0.089285 O\n0.456100 0.461371 0.589285 O\n0.043900 0.038629 0.089285 O\n0.543900 0.961371 0.410715 O\n0.956100 0.538629 0.910715 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"Co",
"Mo",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-Mo-N-O",
"density": 1.9307364401898082,
"density_atomic": 0.1132830456081333,
"volume": 1412.3914054488714,
"volume_molar": 5.316012407392084,
"formula_full": "Co4 Mo4 H96 N24 Cl4 O28",
"formula_reduced": "CoMoH24N6ClO7",
"formula_anonymous": "ABCD6E7F24",
"energy": -885.7648146400002,
"energy_per_atom": -5.536030091500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -836.04881464,
"band_gap": 3.4214,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0823182,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.232000Z",
"spacegroup": 62
}
]
}