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{
"id": "mp-1201361",
"created_at": "2022-09-04T14:47:18.493541Z",
"structure_string": "Cs8 B48 H120 N24\n1.0\n8.149790 0.000000 0.000000\n0.000000 14.488592 0.000000\n0.000000 0.000000 18.982500\nCs B H N\n8 48 120 24\ndirect\n0.498733 0.329583 0.401270 Cs\n0.998733 0.170417 0.598730 Cs\n0.501267 0.829583 0.098730 Cs\n0.001267 0.670417 0.901270 Cs\n0.501267 0.670417 0.598730 Cs\n0.001267 0.829583 0.401270 Cs\n0.498733 0.170417 0.901270 Cs\n0.998733 0.329583 0.098730 Cs\n0.543169 0.060772 0.425781 B\n0.043169 0.439228 0.574219 B\n0.456831 0.560772 0.074219 B\n0.956831 0.939228 0.925781 B\n0.456831 0.939228 0.574219 B\n0.956831 0.560772 0.425781 B\n0.543169 0.439228 0.925781 B\n0.043169 0.060772 0.074219 B\n0.386327 0.095726 0.485978 B\n0.886327 0.404274 0.514022 B\n0.613673 0.595726 0.014022 B\n0.113673 0.904274 0.985978 B\n0.613673 0.904274 0.514022 B\n0.113673 0.595726 0.485978 B\n0.386327 0.404274 0.985978 B\n0.886327 0.095726 0.014022 B\n0.359620 0.994395 0.434003 B\n0.859620 0.505605 0.565997 B\n0.640380 0.494395 0.065997 B\n0.140380 0.005605 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N\n0.782214 0.235335 0.729792 N\n0.717786 0.764665 0.229792 N\n0.217786 0.735335 0.770208 N\n0.717786 0.735335 0.729792 N\n0.217786 0.764665 0.270208 N\n0.282214 0.235335 0.770208 N\n0.782214 0.264665 0.229792 N\n",
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"nelements": 4,
"elements": [
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],
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"density": 1.5107794141928697,
"density_atomic": 0.0892285809254164,
"volume": 2241.4342795294956,
"volume_molar": 6.749116367807905,
"formula_full": "Cs8 B48 H120 N24",
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"updated_at": "2021-11-28T01:38:06.718000Z",
"spacegroup": 61
},
{
"id": "mp-720269",
"created_at": "2022-09-04T14:47:40.769740Z",
"structure_string": "Sr40 Fe18 Co2 Mo20 O120\n1.0\n4.889416 -0.003139 -2.815181\n-16.258072 45.959118 -28.185199\n0.029953 0.033829 11.336025\nSr Fe Co Mo O\n40 18 2 20 120\ndirect\n0.250732 0.075073 0.750388 Sr\n0.250768 0.275009 0.750716 Sr\n0.249767 0.174835 0.749405 Sr\n0.249937 0.375019 0.749469 Sr\n0.251570 0.475109 0.750493 Sr\n0.251943 0.574800 0.751155 Sr\n0.249455 0.674634 0.748879 Sr\n0.257052 0.775441 0.756314 Sr\n0.256841 0.876040 0.756449 Sr\n0.250555 0.975017 0.750351 Sr\n0.250357 0.074806 0.248840 Sr\n0.250787 0.174745 0.250559 Sr\n0.250719 0.274961 0.249241 Sr\n0.250719 0.374971 0.248750 Sr\n0.250454 0.474971 0.250286 Sr\n0.250207 0.575102 0.249215 Sr\n0.244567 0.673560 0.245438 Sr\n0.244819 0.774396 0.243522 Sr\n0.246853 0.875585 0.247367 Sr\n0.248740 0.974778 0.248050 Sr\n0.749793 0.024898 0.750785 Sr\n0.749546 0.125029 0.749714 Sr\n0.749281 0.225029 0.751250 Sr\n0.749281 0.325039 0.750759 Sr\n0.749213 0.425255 0.749441 Sr\n0.749643 0.525194 0.751160 Sr\n0.751260 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O\n0.778755 0.029494 0.001471 O\n0.775025 0.129358 0.999012 O\n0.782227 0.229178 0.002332 O\n0.781704 0.329153 0.001748 O\n0.774844 0.429192 0.998647 O\n0.778616 0.529382 0.001993 O\n0.783785 0.628735 0.998973 O\n0.791362 0.729277 0.004259 O\n0.786889 0.828390 -0.000595 O\n0.783334 0.928250 0.996157 O\n",
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"elements": [
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"density": 5.498580649957593,
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"volume": 2556.8648067661775,
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"formula_full": "Sr40 Fe18 Co2 Mo20 O120",
"formula_reduced": "Sr20Fe9Co(MoO6)10",
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"updated_at": "2021-11-28T01:38:16.957000Z",
"spacegroup": 2
},
{
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{
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"structure_string": "Re20 H20 C80 O80\n1.0\n-9.367731 0.000000 0.000000\n-1.416130 -18.564458 0.000000\n-0.622999 -4.323712 19.047432\nRe H C O\n20 20 80 80\ndirect\n0.532690 0.131524 0.166265 Re\n0.467310 0.868476 0.833735 Re\n0.580790 0.109779 0.347846 Re\n0.419210 0.890221 0.652154 Re\n0.471045 0.277823 0.376667 Re\n0.528955 0.722177 0.623333 Re\n0.578629 0.391217 0.229816 Re\n0.421371 0.608783 0.770184 Re\n0.463337 0.321574 0.100348 Re\n0.536663 0.678426 0.899652 Re\n0.975294 0.636712 0.164478 Re\n0.024706 0.363288 0.835522 Re\n0.048435 0.603683 0.344945 Re\n0.951565 0.396317 0.655055 Re\n0.018553 0.774900 0.375900 Re\n0.981447 0.225100 0.624100 Re\n0.134420 0.879571 0.225018 Re\n0.865580 0.120429 0.774982 Re\n0.945749 0.828411 0.103154 Re\n0.054251 0.171589 0.896846 Re\n0.574129 0.151677 0.251922 H\n0.425871 0.848323 0.748078 H\n0.496810 0.204757 0.326386 H\n0.503190 0.795243 0.673614 H\n0.550122 0.301213 0.287978 H\n0.449878 0.698787 0.712022 H\n0.472337 0.330001 0.192559 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"elements": [
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"updated_at": "2021-11-28T01:34:31.437000Z",
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},
{
"id": "mp-704417",
"created_at": "2022-09-04T14:48:29.646770Z",
"structure_string": "Rb28 U32 V8 Cl4 O128\n1.0\n11.914070 0.000000 0.000000\n0.000000 14.446478 0.000000\n0.000000 0.000000 21.602993\nRb U V Cl O\n28 32 8 4 128\ndirect\n0.921674 0.523337 0.353399 Rb\n0.755905 0.980463 0.976065 Rb\n0.578326 0.023337 0.353399 Rb\n0.045432 0.971884 0.846540 Rb\n0.045432 0.971884 0.653460 Rb\n0.244095 0.019537 0.476065 Rb\n0.755905 0.980463 0.523935 Rb\n0.954568 0.028116 0.346540 Rb\n0.744095 0.480463 0.523935 Rb\n0.954568 0.028116 0.153460 Rb\n0.578326 0.023337 0.146601 Rb\n0.454568 0.471884 0.846540 Rb\n0.255905 0.519537 0.476065 Rb\n0.421674 0.976663 0.853399 Rb\n0.078326 0.476663 0.646601 Rb\n0.764475 0.368803 0.750000 Rb\n0.545432 0.528116 0.346540 Rb\n0.235525 0.631197 0.250000 Rb\n0.921674 0.523337 0.146601 Rb\n0.735525 0.868803 0.750000 Rb\n0.244095 0.019537 0.023935 Rb\n0.078326 0.476663 0.853399 Rb\n0.421674 0.976663 0.646601 Rb\n0.264475 0.131197 0.250000 Rb\n0.454568 0.471884 0.653460 Rb\n0.255905 0.519537 0.023935 Rb\n0.545432 0.528116 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O\n0.958627 0.596403 0.566142 O\n0.239423 0.622948 0.908473 O\n0.268578 0.379953 0.596676 O\n0.999749 0.352178 0.750000 O\n0.735233 0.667153 0.916604 O\n0.380588 0.762187 0.975017 O\n0.891019 0.843075 0.590317 O\n0.735233 0.667153 0.583396 O\n",
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"elements": [
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"V",
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],
"chemical_system": "Cl-O-Rb-U-V",
"density": 5.630342473323493,
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"formula_full": "Rb28 U32 V8 Cl4 O128",
"formula_reduced": "Rb7U8V2ClO32",
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"energy": -1740.9348748999998,
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"updated_at": "2021-11-28T01:39:48.356000Z",
"spacegroup": 62
},
{
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"created_at": "2022-09-04T14:42:53.986759Z",
"structure_string": "Ba40 Y20 Cu2 Ru18 O120\n1.0\n5.169951 0.000057 2.984840\n3.439307 9.783516 5.982559\n-0.065190 0.032774 59.809726\nBa Y Cu Ru O\n40 20 2 18 120\ndirect\n0.252310 0.125436 0.024452 Ba\n0.249957 0.124772 0.125055 Ba\n0.256082 0.629170 0.022948 Ba\n0.250101 0.125156 0.224948 Ba\n0.250399 0.625179 0.124884 Ba\n0.750389 0.376380 0.074645 Ba\n0.750152 0.374945 0.174981 Ba\n0.249993 0.125134 0.324975 Ba\n0.250048 0.625077 0.224974 Ba\n0.751772 0.874438 0.074757 Ba\n0.249966 0.125056 0.424996 Ba\n0.250069 0.625044 0.324978 Ba\n0.750072 0.374964 0.274993 Ba\n0.750019 0.874881 0.175020 Ba\n0.750049 0.374885 0.375014 Ba\n0.249877 0.125059 0.525014 Ba\n0.249975 0.625010 0.425003 Ba\n0.750067 0.875007 0.274986 Ba\n0.249470 0.123640 0.625378 Ba\n0.749975 0.874975 0.375011 Ba\n0.749921 0.374863 0.475042 Ba\n0.250007 0.625123 0.524975 Ba\n0.248230 0.625468 0.625261 Ba\n0.749975 0.874943 0.475016 Ba\n0.749970 0.375193 0.574967 Ba\n0.254029 0.115897 0.726015 Ba\n0.249333 0.125231 0.825088 Ba\n0.747749 0.374487 0.675552 Ba\n0.749574 0.874810 0.575123 Ba\n0.238908 0.629488 0.726320 Ba\n0.256089 0.117304 0.925321 Ba\n0.743677 0.870835 0.677096 Ba\n0.255487 0.627521 0.823399 Ba\n0.743765 0.382864 0.774674 Ba\n0.240693 0.630359 0.925790 Ba\n0.750658 0.374770 0.874914 Ba\n0.759537 0.869511 0.774190 Ba\n0.746116 0.383927 0.973992 Ba\n0.744641 0.872521 0.876569 Ba\n0.760797 0.870613 0.973719 Ba\n0.005406 0.998520 0.999215 Y\n0.000920 0.000568 0.099703 Y\n0.000645 0.504580 0.998956 Y\n0.000130 0.000158 0.199942 Y\n0.001590 0.500449 0.099592 Y\n0.000050 0.000011 0.299987 Y\n0.000389 0.500039 0.199914 Y\n0.000040 0.999994 0.399993 Y\n0.000024 0.500049 0.299986 Y\n0.000010 0.500031 0.399991 Y\n0.999665 -0.000005 0.500068 Y\n0.998344 0.999551 0.600421 Y\n0.999930 0.499879 0.500039 Y\n0.004147 0.997671 0.799636 Y\n0.994484 0.501479 0.700808 Y\n0.999303 0.995308 0.701078 Y\n0.999074 0.499363 0.600313 Y\n0.000086 0.995801 0.900823 Y\n0.999871 0.504329 0.799160 Y\n0.995945 0.502247 0.900361 Y\n0.499844 0.750036 0.750022 Cu\n0.500122 0.749951 0.949990 Cu\n0.501220 0.250599 0.049646 Ru\n0.500339 0.750307 0.049874 Ru\n0.500329 0.250014 0.149933 Ru\n0.499961 0.250021 0.250005 Ru\n0.500026 0.749965 0.150007 Ru\n0.500026 0.250025 0.349984 Ru\n0.500006 0.749976 0.250002 Ru\n0.500203 0.249993 0.449962 Ru\n0.500027 0.750025 0.349984 Ru\n0.500150 0.750036 0.449966 Ru\n0.499767 0.250034 0.550039 Ru\n0.500032 0.750121 0.549963 Ru\n0.498906 0.249477 0.650330 Ru\n0.500074 0.249762 0.750031 Ru\n0.499670 0.749749 0.650119 Ru\n0.499857 0.249943 0.850034 Ru\n0.499797 0.250117 0.950017 Ru\n0.499872 0.749927 0.850035 Ru\n0.265092 0.132453 0.073615 O\n0.263341 0.366179 0.026854 O\n0.733825 0.132112 0.026813 O\n0.265819 0.366078 0.073620 O\n0.733857 0.132454 0.073615 O\n0.735764 0.366181 0.026854 O\n0.264762 0.632533 0.073735 O\n0.262728 0.867549 0.027045 O\n0.264926 0.132596 0.173508 O\n0.264875 0.367181 0.126558 O\n0.732682 0.631745 0.027115 O\n0.734610 0.132460 0.126585 O\n0.264388 0.867116 0.073700 O\n0.265294 0.367080 0.173526 O\n0.734802 0.132590 0.173509 O\n0.735185 0.367176 0.126559 O\n0.732827 0.632534 0.073735 O\n0.731720 0.867549 0.027045 O\n0.264552 0.867302 0.126633 O\n0.264862 0.367331 0.226560 O\n0.264778 0.632612 0.173541 O\n0.264864 0.132591 0.273505 O\n0.734672 0.132531 0.226559 O\n0.734562 0.632366 0.126614 O\n0.264975 0.867302 0.173545 O\n0.265088 0.367350 0.273513 O\n0.734511 0.867298 0.126635 O\n0.734903 0.132587 0.273506 O\n0.734870 0.367326 0.226561 O\n0.734596 0.632606 0.173542 O\n0.264900 0.132592 0.373480 O\n0.264934 0.367399 0.326521 O\n0.264839 0.632605 0.273507 O\n0.264828 0.867326 0.226559 O\n0.734838 0.132577 0.326517 O\n0.734681 0.632549 0.226553 O\n0.265127 0.367452 0.373484 O\n0.265102 0.867338 0.273512 O\n0.735109 0.132590 0.373480 O\n0.734931 0.867322 0.226560 O\n0.735056 0.367394 0.326522 O\n0.734878 0.632602 0.273508 O\n0.265061 0.132638 0.473444 O\n0.264890 0.632608 0.373480 O\n0.264965 0.867382 0.326521 O\n0.265098 0.367411 0.426493 O\n0.734927 0.132651 0.426484 O\n0.265247 0.367515 0.473448 O\n0.734827 0.632592 0.326516 O\n0.265136 0.867437 0.373485 O\n0.735219 0.132639 0.473445 O\n0.735068 0.867377 0.326522 O\n0.735140 0.367411 0.426494 O\n0.735080 0.632607 0.373481 O\n0.264712 0.132767 0.573452 O\n0.265157 0.367422 0.526489 O\n0.264999 0.632642 0.473446 O\n0.265126 0.867395 0.426491 O\n0.265274 0.367595 0.573427 O\n0.734917 0.632659 0.426484 O\n0.265238 0.867498 0.473454 O\n0.734757 0.132891 0.526470 O\n0.735234 0.132767 0.573453 O\n0.735112 0.367422 0.526489 O\n0.735254 0.632644 0.473446 O\n0.735164 0.867397 0.426491 O\n0.263974 0.133680 0.673176 O\n0.265860 0.367682 0.626359 O\n0.265379 0.632645 0.573377 O\n0.265365 0.867406 0.526456 O\n0.734487 0.133762 0.626350 O\n0.265323 0.867686 0.573399 O\n0.265863 0.368034 0.673220 O\n0.735074 0.632670 0.526451 O\n0.736905 0.133680 0.673177 O\n0.735561 0.632646 0.573377 O\n0.735265 0.867406 0.526456 O\n0.735185 0.367681 0.626359 O\n0.268071 0.632354 0.672975 O\n0.266996 0.867552 0.626246 O\n0.265215 0.133898 0.773420 O\n0.268403 0.366192 0.726401 O\n0.267108 0.868363 0.672905 O\n0.735795 0.632798 0.626281 O\n0.266444 0.365878 0.773536 O\n0.734108 0.134353 0.726307 O\n0.737478 0.632349 0.672976 O\n0.735444 0.867550 0.626246 O\n0.732785 0.133894 0.773421 O\n0.735200 0.366188 0.726402 O\n0.264113 0.133410 0.873324 O\n0.264082 0.630925 0.773797 O\n0.264148 0.366606 0.826674 O\n0.264989 0.869141 0.726102 O\n0.266386 0.366776 0.873368 O\n0.733641 0.133213 0.826629 O\n0.739170 0.630790 0.726009 O\n0.260500 0.869913 0.773918 O\n0.735822 0.133407 0.873325 O\n0.735901 0.366604 0.826674 O\n0.736103 0.630922 0.773797 O\n0.735718 0.869137 0.726101 O\n0.265053 0.133944 0.973573 O\n0.267725 0.632709 0.873225 O\n0.267366 0.366028 0.926594 O\n0.265300 0.867340 0.826767 O\n0.266135 0.365523 0.973668 O\n0.733743 0.632176 0.826816 O\n0.266327 0.867783 0.873178 O\n0.733407 0.134197 0.926479 O\n0.731332 0.133942 0.973573 O\n0.734626 0.366029 0.926595 O\n0.734602 0.632707 0.873226 O\n0.732352 0.867336 0.826767 O\n0.265066 0.631248 0.973822 O\n0.264619 0.868706 0.926280 O\n0.261480 0.868890 0.973926 O\n0.738890 0.630382 0.926145 O\n0.734221 0.631246 0.973822 O\n0.735166 0.868706 0.926279 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
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"Y",
"Cu",
"Ru",
"O"
],
"chemical_system": "Ba-Cu-O-Ru-Y",
"density": 6.110944932240432,
"density_atomic": 0.0660849321103481,
"volume": 3026.4084960553723,
"volume_molar": 9.11272898025268,
"formula_full": "Ba40 Y20 Cu2 Ru18 O120",
"formula_reduced": "Ba20Y10Cu(Ru3O20)3",
"formula_anonymous": "AB9C10D20E60",
"energy": -1534.31128554,
"energy_per_atom": -7.6715564277,
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"band_gap": 0.0449999999999999,
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"is_magnetic": true,
"total_magnetization": 49.8845249,
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"updated_at": "2021-11-28T01:35:53.825000Z",
"spacegroup": 10
},
{
"id": "mp-1199816",
"created_at": "2022-09-04T14:44:14.674451Z",
"structure_string": "Cu8 H96 C8 N48 Cl32 O8\n1.0\n10.394633 0.000000 0.000000\n0.000000 11.640205 0.000000\n0.000000 0.000000 18.795715\nCu H C N Cl O\n8 96 8 48 32 8\ndirect\n0.014755 0.241365 0.485664 Cu\n0.514755 0.258635 0.514336 Cu\n0.985245 0.741365 0.014336 Cu\n0.485245 0.758635 0.985664 Cu\n0.985245 0.758635 0.514336 Cu\n0.485245 0.741365 0.485664 Cu\n0.014755 0.258635 0.985664 Cu\n0.514755 0.241365 0.014336 Cu\n0.254651 0.372932 0.881932 H\n0.754651 0.127068 0.118068 H\n0.745349 0.872932 0.618068 H\n0.245349 0.627068 0.381932 H\n0.745349 0.627068 0.118068 H\n0.245349 0.872932 0.881932 H\n0.254651 0.127068 0.381932 H\n0.754651 0.372932 0.618068 H\n0.250265 0.442018 0.808210 H\n0.750265 0.057982 0.191790 H\n0.749735 0.942018 0.691790 H\n0.249735 0.557982 0.308210 H\n0.749735 0.557982 0.191790 H\n0.249735 0.942018 0.808210 H\n0.250265 0.057982 0.308210 H\n0.750265 0.442018 0.691790 H\n0.933135 0.142208 0.674873 H\n0.433135 0.357792 0.325127 H\n0.066865 0.642208 0.825127 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N\n0.941208 0.362856 0.064147 N\n0.441208 0.137144 0.935853 N\n0.057521 0.332329 0.573539 N\n0.557521 0.167671 0.426461 N\n0.942479 0.832329 0.926461 N\n0.442479 0.667671 0.073539 N\n0.942479 0.667671 0.426461 N\n0.442479 0.832329 0.573539 N\n0.057521 0.167671 0.073539 N\n0.557521 0.332329 0.926461 N\n0.139134 0.430084 0.574011 N\n0.639134 0.069916 0.425989 N\n0.860866 0.930084 0.925989 N\n0.360866 0.569916 0.074011 N\n0.860866 0.569916 0.425989 N\n0.360866 0.930084 0.574011 N\n0.139134 0.069916 0.074011 N\n0.639134 0.430084 0.925989 N\n0.088013 0.314651 0.697801 N\n0.588013 0.185349 0.302199 N\n0.911987 0.814651 0.802199 N\n0.411987 0.685349 0.197801 N\n0.911987 0.685349 0.302199 N\n0.411987 0.814651 0.697801 N\n0.088013 0.185349 0.197801 N\n0.588013 0.314651 0.802199 N\n0.097278 0.241958 0.757767 N\n0.597278 0.258042 0.242233 N\n0.902722 0.741958 0.742233 N\n0.402722 0.758042 0.257767 N\n0.902722 0.758042 0.242233 N\n0.402722 0.741958 0.757767 N\n0.097278 0.258042 0.257767 N\n0.597278 0.241958 0.742233 N\n0.246810 0.134170 0.490155 Cl\n0.746810 0.365830 0.509845 Cl\n0.753190 0.634170 0.009845 Cl\n0.253190 0.865830 0.990155 Cl\n0.753190 0.865830 0.509845 Cl\n0.253190 0.634170 0.490155 Cl\n0.246810 0.365830 0.990155 Cl\n0.746810 0.134170 0.009845 Cl\n0.090071 0.381186 0.410768 Cl\n0.590071 0.118814 0.589232 Cl\n0.909929 0.881186 0.089232 Cl\n0.409929 0.618814 0.910768 Cl\n0.909929 0.618814 0.589232 Cl\n0.409929 0.881186 0.410768 Cl\n0.090071 0.118814 0.910768 Cl\n0.590071 0.381186 0.089232 Cl\n0.932760 0.125088 0.398038 Cl\n0.432760 0.374912 0.601962 Cl\n0.067240 0.625088 0.101962 Cl\n0.567240 0.874912 0.898038 Cl\n0.067240 0.874912 0.601962 Cl\n0.567240 0.625088 0.398038 Cl\n0.932760 0.374912 0.898038 Cl\n0.432760 0.125088 0.101962 Cl\n0.329342 0.074302 0.734141 Cl\n0.829342 0.425698 0.265859 Cl\n0.670658 0.574302 0.765859 Cl\n0.170658 0.925698 0.234141 Cl\n0.670658 0.925698 0.265859 Cl\n0.170658 0.574302 0.734141 Cl\n0.329342 0.425698 0.234141 Cl\n0.829342 0.074302 0.765859 Cl\n0.260181 0.364559 0.828761 O\n0.760181 0.135441 0.171239 O\n0.739819 0.864559 0.671239 O\n0.239819 0.635441 0.328761 O\n0.739819 0.635441 0.171239 O\n0.239819 0.864559 0.828761 O\n0.260181 0.135441 0.328761 O\n0.760181 0.364559 0.671239 O\n",
"nsites": 200,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.9247333942786786,
"density_atomic": 0.08794301589852521,
"volume": 2274.1999231726822,
"volume_molar": 6.847776026863539,
"formula_full": "Cu8 H96 C8 N48 Cl32 O8",
"formula_reduced": "CuH12CN6Cl4O",
"formula_anonymous": "ABCD4E6F12",
"energy": -1043.98961775,
"energy_per_atom": -5.21994808875,
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"band_gap": 0.6396,
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"is_magnetic": true,
"total_magnetization": 8.3318573,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.337000Z",
"spacegroup": 61
}
]
}