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{
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{
"id": "mp-1221057",
"created_at": "2022-09-04T14:40:19.581874Z",
"structure_string": "Na2 Eu2 Ti2 Nb2 O12 F2\n1.0\n-3.607038 3.778396 5.179973\n3.607038 -3.778396 5.179973\n3.607038 3.778396 -5.179973\nNa Eu Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.424104 0.174104 0.250000 O\n0.816787 0.566787 0.250000 O\n0.436172 0.580868 0.264453 O\n0.816415 0.171719 0.235547 O\n0.436172 0.171719 0.855304 O\n0.816415 0.580868 0.644696 O\n0.575896 0.825896 0.750000 O\n0.183213 0.433213 0.750000 O\n0.563828 0.419132 0.735547 O\n0.183585 0.828281 0.764453 O\n0.563828 0.828281 0.144696 O\n0.183585 0.419132 0.355304 O\n0.123243 0.873243 0.250000 F\n0.876757 0.126757 0.750000 F\n",
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"formula_full": "Na2 Eu2 Ti2 Nb2 O12 F2",
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{
"id": "mp-1101716",
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"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.573557 0.000000 0.000000\n0.117808 8.681964 0.000000\n0.053452 0.481735 10.208945\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.754122 0.913812 0.120595 Na\n0.766167 0.914380 0.621261 Na\n0.496468 0.745218 0.878238 Na\n0.497477 0.256244 0.624534 Na\n0.971207 0.719862 0.381813 Li\n0.532472 0.720551 0.381384 Li\n0.970720 0.717874 0.889519 Li\n0.477237 0.272320 0.118597 Li\n0.016828 0.270697 0.119579 Li\n0.025872 0.276607 0.619728 Li\n0.239912 0.090891 0.372882 Li\n0.219413 0.097469 0.877488 Li\n0.241088 0.650790 0.117291 Fe\n0.253437 0.654443 0.602265 Fe\n0.760360 0.342783 0.388884 Fe\n0.750418 0.348413 0.894779 Fe\n0.745806 0.581328 0.148744 P\n0.763472 0.581190 0.639446 P\n0.253601 0.410808 0.349365 P\n0.240783 0.416918 0.858713 P\n0.247644 0.963477 0.136771 C\n0.239129 0.957889 0.641260 C\n0.753939 0.043034 0.360926 C\n0.761864 0.050846 0.862187 C\n0.744627 0.893445 0.355457 O\n0.778608 0.901947 0.854581 O\n0.251293 0.928659 0.014481 O\n0.247900 0.925984 0.518466 O\n0.235377 0.853373 0.227738 O\n0.248901 0.845488 0.730671 O\n0.927507 0.675116 0.091728 O\n0.554895 0.676758 0.106826 O\n0.941945 0.681009 0.582954 O\n0.567401 0.669960 0.590978 O\n0.757966 0.571007 0.302455 O\n0.253050 0.577442 0.398642 O\n0.769892 0.572673 0.792288 O\n0.227176 0.577700 0.916812 O\n0.743225 0.415538 0.098679 O\n0.237901 0.421894 0.196174 O\n0.773881 0.417149 0.588672 O\n0.231621 0.433366 0.706219 O\n0.447547 0.317901 0.389632 O\n0.076904 0.310881 0.407785 O\n0.437030 0.326543 0.902423 O\n0.065185 0.310313 0.910921 O\n0.769382 0.131484 0.255191 O\n0.755838 0.141059 0.756998 O\n0.748950 0.107694 0.473010 O\n0.750941 0.112593 0.975427 O\n0.255135 0.106094 0.170674 O\n0.220491 0.099088 0.677867 O\n",
"nsites": 52,
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"elements": [
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"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.823778403519215,
"density_atomic": 0.08924914529961762,
"volume": 582.6386328455158,
"volume_molar": 6.747561267710876,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -371.6875942,
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"band_gap": 1.3709,
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"updated_at": "2021-11-28T01:35:00.740000Z",
"spacegroup": 1
},
{
"id": "mp-1233654",
"created_at": "2022-09-04T14:40:37.038463Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.199200 -0.101296 0.414802\n-3.187365 5.307641 -0.415365\n1.010111 -0.579773 16.220807\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.301963 0.698062 0.373458 Ba\n0.294670 0.706533 0.765167 Ba\n0.669839 0.330428 0.624838 Ba\n0.580700 0.419555 0.874490 Ba\n0.348805 0.648131 0.134627 Ba\n0.660579 0.343019 0.231701 Ba\n0.852927 0.150235 0.988221 Ca\n0.962036 0.038313 0.790328 Nb\n0.007405 0.994537 0.201013 Nb\n0.121338 0.874618 0.008467 Ir\n0.674387 0.324301 0.426656 Cl\n0.325311 0.675725 0.567904 Cl\n0.114053 0.337150 0.876544 O\n0.315853 0.155845 0.744106 O\n0.200205 0.323997 0.259006 O\n0.845159 0.684261 0.744212 O\n0.838582 0.160627 0.720861 O\n0.909598 0.678449 0.107612 O\n0.151649 0.832284 0.259314 O\n0.321518 0.079162 0.107991 O\n0.879973 0.141309 0.126366 O\n0.663902 0.887532 0.876650 O\n0.674980 0.812519 0.257842 O\n0.117900 0.880493 0.896916 O\n",
"nsites": 24,
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"elements": [
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"Ca",
"Nb",
"Ir",
"Cl",
"O"
],
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"density": 4.7549464242675095,
"density_atomic": 0.04566467225031186,
"volume": 525.5703986758845,
"volume_molar": 13.187745500481224,
"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -173.96945545,
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"updated_at": "2021-11-28T01:35:06.485000Z",
"spacegroup": 1
},
{
"id": "mp-640564",
"created_at": "2022-09-04T14:40:40.936209Z",
"structure_string": "Ag2 Sb2 C12 N8 O4 F12\n1.0\n5.171390 5.983753 0.000000\n-5.171390 5.983753 0.000000\n0.000000 0.048039 10.688679\nAg Sb C N O F\n2 2 12 8 4 12\ndirect\n0.303065 0.696935 0.750000 Ag\n0.696935 0.303065 0.250000 Ag\n0.702373 0.297627 0.750000 Sb\n0.297627 0.702373 0.250000 Sb\n0.226014 0.052632 0.941680 C\n0.184437 0.215889 0.007955 C\n0.792527 0.635067 0.069530 C\n0.815563 0.784111 0.992045 C\n0.215889 0.184437 0.507955 C\n0.052632 0.226014 0.441680 C\n0.364933 0.207473 0.430470 C\n0.784111 0.815563 0.492045 C\n0.635067 0.792527 0.569530 C\n0.947368 0.773986 0.558320 C\n0.207473 0.364933 0.930470 C\n0.773986 0.947368 0.058320 C\n0.256430 0.923797 0.888689 N\n0.772233 0.520518 0.133189 N\n0.520518 0.772233 0.633189 N\n0.076203 0.743570 0.611311 N\n0.923797 0.256430 0.388689 N\n0.743570 0.076203 0.111311 N\n0.227767 0.479482 0.866811 N\n0.479482 0.227767 0.366811 N\n0.225972 0.135687 0.616032 O\n0.135687 0.225972 0.116032 O\n0.774028 0.864313 0.383968 O\n0.864313 0.774028 0.883968 O\n0.895266 0.228425 0.857477 F\n0.104734 0.771575 0.142523 F\n0.630919 0.491359 0.855300 F\n0.228425 0.895266 0.357477 F\n0.491359 0.630919 0.355300 F\n0.508641 0.369081 0.644700 F\n0.838018 0.431508 0.652177 F\n0.161982 0.568492 0.347823 F\n0.369081 0.508641 0.144700 F\n0.568492 0.161982 0.847823 F\n0.771575 0.104734 0.642523 F\n0.431508 0.838018 0.152177 F\n",
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],
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"formula_full": "Ag2 Sb2 C12 N8 O4 F12",
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},
{
"id": "mp-1228356",
"created_at": "2022-09-04T14:40:40.890002Z",
"structure_string": "K10 Te4 Mo12 H36 N2 O72\n1.0\n5.105276 9.645317 0.000000\n-5.105276 9.645317 0.000000\n0.000000 8.990781 19.077943\nK Te Mo H N O\n10 4 12 36 2 72\ndirect\n0.371161 0.901993 0.874813 K\n0.125849 0.629995 0.603561 K\n0.629995 0.125849 0.103561 K\n0.901993 0.371161 0.374813 K\n0.995469 0.796912 0.221109 K\n0.205921 0.008129 0.277929 K\n0.008129 0.205921 0.777929 K\n0.796912 0.995469 0.721109 K\n0.516283 0.606650 0.037371 K\n0.606650 0.516283 0.537371 K\n0.502034 0.997629 0.998195 Te\n0.997629 0.502034 0.498195 Te\n0.998733 0.499652 0.000787 Te\n0.499652 0.998733 0.500787 Te\n0.027432 0.531732 0.829145 Mo\n0.466123 0.976265 0.669824 Mo\n0.976265 0.466123 0.169824 Mo\n0.531732 0.027432 0.329145 Mo\n0.051476 0.732879 0.041885 Mo\n0.265319 0.954040 0.457880 Mo\n0.954040 0.265319 0.957880 Mo\n0.732879 0.051476 0.541885 Mo\n0.064390 0.775644 0.874208 Mo\n0.222872 0.941237 0.625672 Mo\n0.941237 0.222872 0.125672 Mo\n0.775644 0.064390 0.374208 Mo\n0.196816 0.387760 0.281603 H\n0.605422 0.807263 0.218833 H\n0.807263 0.605422 0.718833 H\n0.387760 0.196816 0.781603 H\n0.591997 0.977697 0.875185 H\n0.008690 0.422219 0.621642 H\n0.422219 0.008690 0.121642 H\n0.977697 0.591997 0.375185 H\n0.701577 0.553690 0.874826 H\n0.453112 0.304877 0.622791 H\n0.304877 0.453112 0.122791 H\n0.553690 0.701577 0.374826 H\n0.767000 0.959969 0.974218 H\n0.028662 0.238814 0.523559 H\n0.238814 0.028662 0.023559 H\n0.959969 0.767000 0.474218 H\n0.332880 0.697752 0.203669 H\n0.339089 0.594121 0.331167 H\n0.594121 0.339089 0.831167 H\n0.697752 0.332880 0.703669 H\n0.270782 0.839532 0.144878 H\n0.176940 0.716405 0.355681 H\n0.716405 0.176940 0.855681 H\n0.839532 0.270782 0.644878 H\n0.577735 0.575440 0.845341 H\n0.404970 0.397950 0.676591 H\n0.397950 0.404970 0.176591 H\n0.575440 0.577735 0.345341 H\n0.294624 0.248573 0.943984 H\n0.748803 0.709110 0.555631 H\n0.709110 0.748803 0.055631 H\n0.248573 0.294624 0.443984 H\n0.200333 0.441715 0.338813 H\n0.561495 0.786623 0.163433 H\n0.786623 0.561495 0.663433 H\n0.441715 0.200333 0.838813 H\n0.542713 0.436604 0.245261 N\n0.436604 0.542713 0.745261 N\n0.590544 0.609629 0.877707 O\n0.407494 0.410007 0.628000 O\n0.410007 0.407494 0.128000 O\n0.609629 0.590544 0.377707 O\n0.608613 0.897539 0.918195 O\n0.091207 0.395277 0.579785 O\n0.395277 0.091207 0.079785 O\n0.897539 0.608613 0.418195 O\n0.153610 0.479483 0.298656 O\n0.517859 0.843807 0.200066 O\n0.843807 0.517859 0.700066 O\n0.479483 0.153610 0.798656 O\n0.222032 0.799905 0.848888 O\n0.201286 0.782769 0.648027 O\n0.782769 0.201286 0.148027 O\n0.799905 0.222032 0.348888 O\n0.217319 0.744225 0.013654 O\n0.256908 0.786667 0.487366 O\n0.786667 0.256908 0.987366 O\n0.744225 0.217319 0.513654 O\n0.915277 0.678029 0.770101 O\n0.321735 0.086559 0.730386 O\n0.086559 0.321735 0.230386 O\n0.678029 0.915277 0.270101 O\n0.113526 0.363208 0.935609 O\n0.638395 0.884994 0.564527 O\n0.884994 0.638395 0.064527 O\n0.363208 0.113526 0.435609 O\n0.168272 0.390222 0.782415 O\n0.609782 0.836911 0.715180 O\n0.836911 0.609782 0.215180 O\n0.390222 0.168272 0.282415 O\n0.957633 0.856893 0.959863 O\n0.143520 0.048744 0.539255 O\n0.048744 0.143520 0.039255 O\n0.856893 0.957633 0.459863 O\n0.142680 0.574559 0.969625 O\n0.430696 0.851753 0.529675 O\n0.851753 0.430696 0.029675 O\n0.574559 0.142680 0.469625 O\n0.888886 0.449263 0.882420 O\n0.547643 0.116219 0.615547 O\n0.116219 0.547643 0.115547 O\n0.449263 0.888886 0.382420 O\n0.916203 0.656365 0.919756 O\n0.343875 0.085543 0.579435 O\n0.085543 0.343875 0.079435 O\n0.656365 0.916203 0.419756 O\n0.921156 0.863939 0.095731 O\n0.133833 0.080653 0.403877 O\n0.080653 0.133833 0.903877 O\n0.863939 0.921156 0.595731 O\n0.307525 0.730176 0.158262 O\n0.265336 0.699508 0.316546 O\n0.699508 0.265336 0.816546 O\n0.730176 0.307525 0.658262 O\n0.659848 0.044964 0.983126 O\n0.948343 0.346705 0.510006 O\n0.346705 0.948343 0.010006 O\n0.044964 0.659848 0.483126 O\n0.148606 0.614250 0.826246 O\n0.381836 0.854403 0.675400 O\n0.854403 0.381836 0.175400 O\n0.614250 0.148606 0.326246 O\n0.934635 0.931277 0.824423 O\n0.063785 0.069159 0.675786 O\n0.069159 0.063785 0.175786 O\n0.931277 0.934635 0.324423 O\n0.409019 0.194834 0.935767 O\n0.797627 0.595847 0.559608 O\n0.595847 0.797627 0.059608 O\n0.194834 0.409019 0.435767 O\n",
"nsites": 136,
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"elements": [
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],
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"density": 2.88905618751776,
"density_atomic": 0.07238384258632179,
"volume": 1878.8723441673103,
"volume_molar": 8.319730681357873,
"formula_full": "K10 Te4 Mo12 H36 N2 O72",
"formula_reduced": "K5Te2Mo6H18NO36",
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"energy": -858.35792289,
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"updated_at": "2021-11-28T01:35:04.656000Z",
"spacegroup": 9
},
{
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"structure_string": "H32 Pd2 C8 S8 N16 Cl4\n1.0\n5.686014 8.569181 0.000000\n-5.686014 8.569181 0.000000\n0.000000 0.367144 8.960510\nH Pd C S N Cl\n32 2 8 8 16 4\ndirect\n0.938607 0.670591 0.634883 H\n0.670591 0.938607 0.134883 H\n0.613696 0.868649 0.829941 H\n0.793242 0.658270 0.731166 H\n0.868649 0.613696 0.329941 H\n0.658270 0.793242 0.231166 H\n0.976471 0.351966 0.679652 H\n0.351966 0.976471 0.179652 H\n0.600657 0.591817 0.550831 H\n0.518809 0.668945 0.720453 H\n0.591817 0.600657 0.050831 H\n0.668945 0.518809 0.220453 H\n0.296894 0.844032 0.724814 H\n0.211564 0.913495 0.555083 H\n0.844032 0.296894 0.224814 H\n0.913495 0.211564 0.055083 H\n0.086505 0.788436 0.944917 H\n0.155968 0.703106 0.775186 H\n0.788436 0.086505 0.444917 H\n0.703106 0.155968 0.275186 H\n0.331055 0.481191 0.779547 H\n0.408183 0.399343 0.949169 H\n0.481191 0.331055 0.279547 H\n0.399343 0.408183 0.449169 H\n0.648034 0.023529 0.820348 H\n0.023529 0.648034 0.320348 H\n0.341730 0.206758 0.768834 H\n0.131351 0.386304 0.670059 H\n0.206758 0.341730 0.268834 H\n0.386304 0.131351 0.170059 H\n0.329409 0.061393 0.865117 H\n0.061393 0.329409 0.365117 H\n0.823086 0.176914 0.750000 Pd\n0.176914 0.823086 0.250000 Pd\n0.797790 0.857472 0.717452 C\n0.857472 0.797790 0.217452 C\n0.405039 0.754096 0.533613 C\n0.754096 0.405039 0.033613 C\n0.245904 0.594961 0.966387 C\n0.594961 0.245904 0.466387 C\n0.142528 0.202210 0.782548 C\n0.202210 0.142528 0.282548 C\n0.904322 0.945908 0.655819 S\n0.945908 0.904322 0.155819 S\n0.746042 0.410428 0.840337 S\n0.410428 0.746042 0.340337 S\n0.589572 0.253958 0.659663 S\n0.253958 0.589572 0.159663 S\n0.054093 0.095678 0.844181 S\n0.095678 0.054092 0.344181 S\n0.677747 0.920401 0.793406 N\n0.920401 0.677747 0.293406 N\n0.842479 0.720311 0.687102 N\n0.720311 0.842479 0.187102 N\n0.517296 0.665629 0.606546 N\n0.665629 0.517296 0.106546 N\n0.295698 0.843119 0.610717 N\n0.843119 0.295698 0.110717 N\n0.156881 0.704302 0.889283 N\n0.704302 0.156881 0.389283 N\n0.334371 0.482704 0.893454 N\n0.482704 0.334371 0.393454 N\n0.279689 0.157521 0.812898 N\n0.157521 0.279689 0.312898 N\n0.079599 0.322253 0.706594 N\n0.322253 0.079599 0.206594 N\n0.449189 0.815895 0.942073 Cl\n0.815895 0.449189 0.442073 Cl\n0.184105 0.550811 0.557927 Cl\n0.550811 0.184105 0.057927 Cl\n",
"nsites": 70,
"nelements": 6,
"elements": [
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"C",
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"Cl"
],
"chemical_system": "C-Cl-H-N-Pd-S",
"density": 1.832501895596589,
"density_atomic": 0.08016560503094546,
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"volume_molar": 7.512125378053766,
"formula_full": "H32 Pd2 C8 S8 N16 Cl4",
"formula_reduced": "H16PdC4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -399.83235693,
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"energy_uncorrected": -387.57635693,
"band_gap": 2.0412,
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"updated_at": "2021-11-28T01:35:03.130000Z",
"spacegroup": 15
},
{
"id": "mp-1233578",
"created_at": "2022-09-04T14:40:37.261931Z",
"structure_string": "K2 Mg1 Zn4 P4 H2 O16\n1.0\n-5.325244 0.034063 -0.749186\n3.229522 -8.441135 -1.686514\n-0.742201 0.324190 10.262490\nK Mg Zn P H O\n2 1 4 4 2 16\ndirect\n0.540241 0.687406 0.743033 K\n0.436626 0.298373 0.269554 K\n0.028263 0.551712 0.484050 Mg\n0.193002 0.631566 0.206844 Zn\n0.789999 0.369285 0.785645 Zn\n0.692138 0.912223 0.124770 Zn\n0.295551 0.091543 0.877320 Zn\n0.102926 0.759352 0.959684 P\n0.880915 0.242762 0.044585 P\n0.787685 0.774189 0.369527 P\n0.189080 0.223918 0.636024 P\n0.928081 0.919944 0.586025 H\n0.063545 0.086087 0.420814 H\n0.951974 0.412577 0.139684 O\n0.035095 0.587473 0.871309 O\n0.292472 0.783489 0.095264 O\n0.693199 0.224840 0.911948 O\n0.715883 0.125609 0.120075 O\n0.267169 0.876020 0.884490 O\n0.847715 0.791581 0.993762 O\n0.134862 0.208724 0.010623 O\n0.529468 0.634242 0.299986 O\n0.440963 0.366610 0.710277 O\n0.833108 0.920473 0.311993 O\n0.165289 0.072707 0.686763 O\n0.029352 0.716307 0.363456 O\n0.934323 0.261983 0.642387 O\n0.767077 0.827182 0.526465 O\n0.221499 0.177542 0.479203 O\n",
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"elements": [
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"H",
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],
"chemical_system": "H-K-Mg-O-P-Zn",
"density": 2.6859684728245266,
"density_atomic": 0.0628764946364809,
"volume": 461.2216404184565,
"volume_molar": 9.577729793648452,
"formula_full": "K2 Mg1 Zn4 P4 H2 O16",
"formula_reduced": "K2MgZn4P4(HO8)2",
"formula_anonymous": "AB2C2D4E4F16",
"energy": -180.74111163,
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"updated_at": "2021-11-28T01:35:07.135000Z",
"spacegroup": 1
},
{
"id": "mp-744721",
"created_at": "2022-09-04T14:40:41.010017Z",
"structure_string": "Cr2 Co6 H48 C12 N60 O66\n1.0\n12.587962 7.267663 4.463320\n-12.587962 7.267663 4.463320\n-0.000000 -14.535326 4.463320\nCr Co H C N O\n2 6 48 12 60 66\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.817617 0.728161 0.271924 Co\n0.728161 0.271924 0.817617 Co\n0.271924 0.817617 0.728161 Co\n0.182383 0.271839 0.728076 Co\n0.271839 0.728076 0.182383 Co\n0.728076 0.182383 0.271839 Co\n0.987442 0.868535 0.781630 H\n0.868535 0.781630 0.987442 H\n0.781630 0.987442 0.868535 H\n0.012558 0.131465 0.218370 H\n0.131465 0.218370 0.012558 H\n0.218370 0.012558 0.131465 H\n0.956216 0.877703 0.662756 H\n0.877703 0.662756 0.956216 H\n0.662756 0.956216 0.877703 H\n0.043784 0.122297 0.337244 H\n0.122297 0.337244 0.043784 H\n0.337244 0.043784 0.122297 H\n0.864955 0.963558 0.623925 H\n0.963558 0.623925 0.864955 H\n0.623925 0.864955 0.963558 H\n0.135045 0.036442 0.376075 H\n0.036442 0.376075 0.135045 H\n0.376075 0.135045 0.036442 H\n0.841554 0.036087 0.723270 H\n0.036087 0.723270 0.841554 H\n0.723270 0.841554 0.036087 H\n0.158446 0.963913 0.276730 H\n0.963913 0.276730 0.158446 H\n0.276730 0.158446 0.963913 H\n0.628311 0.716942 0.402803 H\n0.716942 0.402803 0.628311 H\n0.402803 0.628311 0.716942 H\n0.371689 0.283058 0.597197 H\n0.283058 0.597197 0.371689 H\n0.597197 0.371689 0.283058 H\n0.618809 0.832722 0.462356 H\n0.832722 0.462356 0.618809 H\n0.462356 0.618809 0.832722 H\n0.381191 0.167278 0.537644 H\n0.167278 0.537644 0.381191 H\n0.537644 0.381191 0.167278 H\n0.541468 0.831552 0.575393 H\n0.831552 0.575393 0.541468 H\n0.575393 0.541468 0.831552 H\n0.458532 0.168448 0.424607 H\n0.168448 0.424607 0.458532 H\n0.424607 0.458532 0.168448 H\n0.537393 0.745363 0.626168 H\n0.745363 0.626168 0.537393 H\n0.626168 0.537393 0.745363 H\n0.462607 0.254637 0.373832 H\n0.254637 0.373832 0.462607 H\n0.373832 0.462607 0.254637 H\n0.915208 0.957047 0.765278 C\n0.957047 0.765278 0.915208 C\n0.765278 0.915208 0.957047 C\n0.084792 0.042953 0.234722 C\n0.042953 0.234722 0.084792 C\n0.234722 0.084792 0.042953 C\n0.587878 0.723449 0.516376 C\n0.723449 0.516376 0.587878 C\n0.516376 0.587878 0.723449 C\n0.412122 0.276552 0.483624 C\n0.276552 0.483624 0.412122 C\n0.483624 0.412122 0.276552 C\n0.841305 0.762221 0.422744 N\n0.762221 0.422744 0.841305 N\n0.422744 0.841305 0.762221 N\n0.158695 0.237779 0.577256 N\n0.237779 0.577256 0.158695 N\n0.577256 0.158695 0.237779 N\n0.642614 0.653697 0.200632 N\n0.653697 0.200632 0.642614 N\n0.200632 0.642614 0.653697 N\n0.357386 0.346303 0.799368 N\n0.346303 0.799368 0.357386 N\n0.799368 0.357386 0.346303 N\n0.691633 0.116739 0.784883 N\n0.116739 0.784883 0.691633 N\n0.784883 0.691633 0.116739 N\n0.308367 0.883261 0.215117 N\n0.883261 0.215117 0.308367 N\n0.215117 0.308367 0.883261 N\n0.007148 0.199698 0.655901 N\n0.199698 0.655901 0.007148 N\n0.655901 0.007148 0.199698 N\n0.992852 0.800302 0.344099 N\n0.800302 0.344099 0.992852 N\n0.344099 0.992852 0.800302 N\n0.788108 0.592012 0.225985 N\n0.592012 0.225985 0.788108 N\n0.225985 0.788108 0.592012 N\n0.211892 0.407988 0.774015 N\n0.407988 0.774015 0.211892 N\n0.774015 0.211892 0.407988 N\n0.157091 0.139393 0.691387 N\n0.139393 0.691387 0.157091 N\n0.691387 0.157091 0.139393 N\n0.842909 0.860607 0.308613 N\n0.860607 0.308613 0.842909 N\n0.308613 0.842909 0.860607 N\n0.957102 0.896909 0.734969 N\n0.896909 0.734969 0.957102 N\n0.734969 0.957102 0.896909 N\n0.042898 0.103091 0.265031 N\n0.103091 0.265031 0.042898 N\n0.265031 0.042898 0.103091 N\n0.873827 0.991074 0.700409 N\n0.991074 0.700409 0.873827 N\n0.700409 0.873827 0.991074 N\n0.126173 0.008926 0.299591 N\n0.008926 0.299591 0.126173 N\n0.299591 0.126173 0.008926 N\n0.612402 0.760888 0.455954 N\n0.760888 0.455954 0.612402 N\n0.455954 0.612402 0.760888 N\n0.387598 0.239112 0.544046 N\n0.239112 0.544046 0.387598 N\n0.544046 0.387598 0.239112 N\n0.556274 0.772904 0.579847 N\n0.772904 0.579847 0.556274 N\n0.579847 0.556274 0.772904 N\n0.443726 0.227096 0.420153 N\n0.227096 0.420153 0.443726 N\n0.420153 0.443726 0.227096 N\n0.911716 0.984431 0.854093 O\n0.984431 0.854093 0.911716 O\n0.854093 0.911716 0.984431 O\n0.088284 0.015569 0.145907 O\n0.015569 0.145907 0.088284 O\n0.145907 0.088284 0.015569 O\n0.598452 0.642342 0.513170 O\n0.642342 0.513170 0.598452 O\n0.513170 0.598452 0.642342 O\n0.401548 0.357658 0.486830 O\n0.357658 0.486830 0.401548 O\n0.486830 0.401548 0.357658 O\n0.689624 0.989104 0.482275 O\n0.989104 0.482275 0.689624 O\n0.482275 0.689624 0.989104 O\n0.310376 0.010896 0.517725 O\n0.010896 0.517725 0.310376 O\n0.517725 0.310376 0.010896 O\n0.789354 0.677761 0.423392 O\n0.677761 0.423392 0.789354 O\n0.423392 0.789354 0.677761 O\n0.210646 0.322239 0.576608 O\n0.322239 0.576608 0.210646 O\n0.576608 0.210646 0.322239 O\n0.902053 0.865793 0.507994 O\n0.865793 0.507994 0.902053 O\n0.507994 0.902053 0.865793 O\n0.097947 0.134207 0.492006 O\n0.134207 0.492006 0.097947 O\n0.492006 0.097947 0.134207 O\n0.454437 0.865769 0.426855 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O\n0.903660 0.429906 0.064158 O\n0.429906 0.064158 0.903660 O\n",
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"elements": [
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"density_atomic": 0.07918487772876472,
"volume": 2449.962739912491,
"volume_molar": 7.605165194076439,
"formula_full": "Cr2 Co6 H48 C12 N60 O66",
"formula_reduced": "CrCo3H24C6(N10O11)3",
"formula_anonymous": "AB3C6D24E30F33",
"energy": -1213.80364503,
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"updated_at": "2021-11-28T01:35:05.480000Z",
"spacegroup": 148
}
]
}