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{
"id": "mp-1201835",
"created_at": "2022-09-04T14:48:24.367891Z",
"structure_string": "Zn4 H32 C12 N8 O24\n1.0\n0.000000 -7.829853 0.000000\n-8.788186 0.000000 0.000000\n0.000000 0.000000 -11.675175\nZn H C N O\n4 32 12 8 24\ndirect\n0.999526 0.971136 0.888530 Zn\n0.000474 0.028864 0.388530 Zn\n0.499526 0.528864 0.388530 Zn\n0.500474 0.471136 0.888530 Zn\n0.684387 0.168402 0.895302 H\n0.315613 0.831598 0.395302 H\n0.184387 0.331598 0.395302 H\n0.815613 0.668402 0.895302 H\n0.232605 0.236553 0.839335 H\n0.767395 0.763447 0.339335 H\n0.732605 0.263447 0.339335 H\n0.267395 0.736553 0.839335 H\n0.923115 0.971900 0.641245 H\n0.076885 0.028100 0.141245 H\n0.423115 0.528100 0.141245 H\n0.576885 0.471900 0.641245 H\n0.128924 0.425645 0.689973 H\n0.871076 0.574355 0.189973 H\n0.628924 0.074355 0.189973 H\n0.371076 0.925645 0.689973 H\n0.915240 0.422313 0.721560 H\n0.084760 0.577687 0.221560 H\n0.415240 0.077687 0.221560 H\n0.584760 0.922313 0.721560 H\n0.982898 0.356423 0.592192 H\n0.017102 0.643577 0.092192 H\n0.482898 0.143577 0.092192 H\n0.517102 0.856423 0.592192 H\n0.102282 0.603825 0.563242 H\n0.897718 0.396175 0.063242 H\n0.602282 0.896175 0.063242 H\n0.397718 0.103825 0.563242 H\n0.892201 0.588268 0.555544 H\n0.107799 0.411732 0.055544 H\n0.392201 0.911732 0.055544 H\n0.607799 0.088268 0.555544 H\n0.776645 0.240220 0.848500 C\n0.223355 0.759780 0.348500 C\n0.276645 0.259780 0.348500 C\n0.723355 0.740220 0.848500 C\n0.289750 0.187970 0.917652 C\n0.710250 0.812030 0.417652 C\n0.789750 0.312030 0.417652 C\n0.210250 0.687970 0.917652 C\n0.063971 0.970382 0.638479 C\n0.936029 0.029618 0.138479 C\n0.563971 0.529618 0.138479 C\n0.436029 0.470382 0.638479 C\n0.005269 0.437818 0.656296 N\n0.994731 0.562182 0.156296 N\n0.505269 0.062182 0.156296 N\n0.494731 0.937818 0.656296 N\n0.993405 0.591451 0.611565 N\n0.006595 0.408549 0.111565 N\n0.493405 0.908549 0.111565 N\n0.506595 0.091451 0.611565 N\n0.921978 0.185328 0.824300 O\n0.078022 0.814672 0.324300 O\n0.421978 0.314672 0.324300 O\n0.578022 0.685328 0.824300 O\n0.732387 0.375350 0.821437 O\n0.267613 0.624650 0.321437 O\n0.232387 0.124650 0.321437 O\n0.767613 0.875350 0.821437 O\n0.225938 0.067556 0.959657 O\n0.774062 0.932444 0.459657 O\n0.725938 0.432444 0.459657 O\n0.274062 0.567556 0.959657 O\n0.417635 0.256888 0.961352 O\n0.582365 0.743112 0.461352 O\n0.917635 0.243112 0.461352 O\n0.082365 0.756888 0.961352 O\n0.144715 0.948916 0.731983 O\n0.855285 0.051084 0.231983 O\n0.644715 0.551084 0.231983 O\n0.355285 0.448916 0.731983 O\n0.137889 0.989727 0.542766 O\n0.862111 0.010273 0.042766 O\n0.637889 0.510273 0.042766 O\n0.362111 0.489727 0.542766 O\n",
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],
"chemical_system": "C-H-N-O-Zn",
"density": 1.9306633193249234,
"density_atomic": 0.0995803708667025,
"volume": 803.3711795177724,
"volume_molar": 6.047517906979068,
"formula_full": "Zn4 H32 C12 N8 O24",
"formula_reduced": "ZnH8C3(NO3)2",
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"updated_at": "2021-11-28T01:39:17.726000Z",
"spacegroup": 33
},
{
"id": "mp-1247339",
"created_at": "2022-09-04T14:48:24.374224Z",
"structure_string": "Ba12 Mo8 N16\n1.0\n6.276729 0.000000 -0.000000\n0.000000 10.850269 0.000000\n-0.000000 0.000000 10.360817\nBa Mo N\n12 8 16\ndirect\n0.624985 0.158599 0.419278 Ba\n0.875015 0.841401 0.419278 Ba\n0.624985 0.341401 0.080722 Ba\n0.875015 0.658599 0.080722 Ba\n0.375015 0.841401 0.580722 Ba\n0.124985 0.158599 0.580722 Ba\n0.375015 0.658599 0.919278 Ba\n0.124985 0.341401 0.919278 Ba\n0.750000 0.500000 0.401989 Ba\n0.750000 0.000000 0.098011 Ba\n0.250000 0.500000 0.598011 Ba\n0.250000 0.000000 0.901989 Ba\n0.750000 0.500000 0.736620 Mo\n0.750000 0.000000 0.763380 Mo\n0.250000 0.500000 0.263380 Mo\n0.250000 0.000000 0.236620 Mo\n0.650877 0.250000 0.750000 Mo\n0.849123 0.750000 0.750000 Mo\n0.349123 0.750000 0.250000 Mo\n0.150877 0.250000 0.250000 Mo\n0.844304 0.351253 0.636128 N\n0.655696 0.648747 0.636128 N\n0.844304 0.148747 0.863872 N\n0.655696 0.851253 0.863872 N\n0.155696 0.648747 0.363872 N\n0.344304 0.351253 0.363872 N\n0.155696 0.851253 0.136128 N\n0.344304 0.148747 0.136128 N\n0.526868 0.411590 0.832200 N\n0.973132 0.588410 0.832200 N\n0.526868 0.088410 0.667800 N\n0.973132 0.911590 0.667800 N\n0.473132 0.588410 0.167800 N\n0.026868 0.411590 0.167800 N\n0.473132 0.911590 0.332200 N\n0.026868 0.088410 0.332200 N\n",
"nsites": 36,
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"elements": [
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"density_atomic": 0.051019313927449156,
"volume": 705.615133343286,
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"formula_full": "Ba12 Mo8 N16",
"formula_reduced": "Ba3(MoN2)2",
"formula_anonymous": "A2B3C4",
"energy": -269.11880945,
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"updated_at": "2021-11-28T01:39:03.233000Z",
"spacegroup": 52
},
{
"id": "mp-1186405",
"created_at": "2022-09-04T14:48:24.375758Z",
"structure_string": "Pa1 Ni1\n1.0\n3.741313 -1.800058 0.000000\n3.741313 1.800058 0.000000\n2.875252 0.000000 2.995090\nPa Ni\n1 1\ndirect\n0.500000 0.500000 0.500000 Pa\n0.000000 0.000000 0.000000 Ni\n",
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"density": 11.925897435746986,
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"volume": 40.34134879743376,
"volume_molar": 12.147064045320143,
"formula_full": "Pa1 Ni1",
"formula_reduced": "PaNi",
"formula_anonymous": "AB",
"energy": -15.47903426,
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"updated_at": "2021-11-28T01:39:19.290000Z",
"spacegroup": 166
},
{
"id": "mp-1774",
"created_at": "2022-09-04T14:48:24.380528Z",
"structure_string": "Er1 B2\n1.0\n1.638137 -2.837336 0.000000\n1.638137 2.837336 0.000000\n0.000000 0.000000 3.799124\nEr B\n1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.333333 0.666667 0.500000 B\n0.666667 0.333333 0.500000 B\n",
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"density": 8.881021436299187,
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"formula_full": "Er1 B2",
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"formula_anonymous": "AB2",
"energy": -19.79283819,
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"updated_at": "2021-11-28T01:39:30.901000Z",
"spacegroup": 191
},
{
"id": "mp-1211850",
"created_at": "2022-09-04T14:48:23.676190Z",
"structure_string": "K2 Li2 Gd4 Mo8 O32\n1.0\n6.435798 2.656021 0.000000\n-6.435798 2.656021 0.000000\n0.000000 1.043776 19.624021\nK Li Gd Mo O\n2 2 4 8 32\ndirect\n0.531152 0.468848 0.750000 K\n0.468848 0.531152 0.250000 K\n0.813567 0.186433 0.750000 Li\n0.186433 0.813567 0.250000 Li\n0.647193 0.354346 0.532822 Gd\n0.352807 0.645654 0.467178 Gd\n0.645654 0.352807 0.967178 Gd\n0.354346 0.647193 0.032822 Gd\n0.918595 0.043432 0.591973 Mo\n0.081405 0.956568 0.408027 Mo\n0.956568 0.081405 0.908027 Mo\n0.043432 0.918595 0.091973 Mo\n0.232683 0.747187 0.648589 Mo\n0.767317 0.252813 0.351411 Mo\n0.252813 0.767317 0.851411 Mo\n0.747187 0.232683 0.148589 Mo\n0.669546 0.008424 0.542874 O\n0.330454 0.991576 0.457126 O\n0.991576 0.330454 0.957126 O\n0.008424 0.669546 0.042874 O\n0.488646 0.767670 0.673666 O\n0.511354 0.232330 0.326334 O\n0.232330 0.511354 0.826334 O\n0.767670 0.488646 0.173666 O\n0.724277 0.763191 0.962399 O\n0.275723 0.236809 0.037601 O\n0.236809 0.275723 0.537601 O\n0.763191 0.724277 0.462399 O\n0.433666 0.914162 0.932838 O\n0.566334 0.085838 0.067162 O\n0.085838 0.566334 0.567162 O\n0.914162 0.433666 0.432838 O\n0.801254 0.984903 0.829331 O\n0.198746 0.015097 0.170669 O\n0.015097 0.198746 0.670669 O\n0.984903 0.801254 0.329331 O\n0.722662 0.811842 0.101803 O\n0.277338 0.188158 0.898197 O\n0.188158 0.277338 0.398197 O\n0.811842 0.722662 0.601803 O\n0.397601 0.095435 0.633148 O\n0.602399 0.904565 0.366852 O\n0.904565 0.602399 0.866852 O\n0.095435 0.397601 0.133148 O\n0.436022 0.028526 0.786141 O\n0.563978 0.971474 0.213859 O\n0.971474 0.563978 0.713859 O\n0.028526 0.436022 0.286141 O\n",
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"density": 4.951684727318114,
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"volume": 670.8909053130369,
"volume_molar": 8.417082221664458,
"formula_full": "K2 Li2 Gd4 Mo8 O32",
"formula_reduced": "KLiGd2(MoO4)4",
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"energy": -428.14116318,
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"spacegroup": 15
},
{
"id": "mp-1093963",
"created_at": "2022-09-04T14:48:24.083077Z",
"structure_string": "Na2 Hg1 Sb1\n1.0\n-6.068814 6.096222 8.622665\n6.068814 -6.096222 8.622665\n6.068814 6.096222 -8.622665\nNa Hg Sb\n2 1 1\ndirect\n0.240799 0.000000 0.240799 Na\n0.759201 0.000000 0.759201 Na\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n",
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"formula_full": "Na2 Hg1 Sb1",
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{
"id": "mp-760087",
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"structure_string": "Na5 W13 O39\n1.0\n8.719467 0.000000 0.000000\n0.000351 9.549104 0.000000\n-1.743002 -1.589714 9.254187\nNa W O\n5 13 39\ndirect\n0.653553 0.961910 0.269351 Na\n0.346447 0.038090 0.730649 Na\n0.807094 0.422792 0.038694 Na\n0.500000 0.500000 0.500000 Na\n0.192906 0.577208 0.961306 Na\n0.618192 0.847358 0.578879 W\n0.847288 0.539778 0.729472 W\n0.694045 0.075672 0.961500 W\n0.000000 0.000000 0.500000 W\n0.771317 0.306982 0.348468 W\n0.924680 0.771604 0.116639 W\n0.228683 0.693018 0.651532 W\n0.461361 0.384268 0.806904 W\n0.075320 0.228396 0.883361 W\n0.381808 0.152642 0.421121 W\n0.152712 0.460222 0.270528 W\n0.305955 0.924328 0.038500 W\n0.538639 0.615732 0.193096 W\n0.651094 0.962440 0.769267 O\n0.653723 0.461549 0.769080 O\n0.806104 0.923429 0.535926 O\n0.806430 0.923417 0.040822 O\n0.805057 0.424106 0.538367 O\n0.653862 0.461630 0.269373 O\n0.728660 0.690412 0.652337 O\n0.117635 0.847959 0.578374 O\n0.268973 0.807678 0.846044 O\n0.041277 0.114619 0.692903 O\n0.962186 0.387004 0.811350 O\n0.882365 0.152041 0.421626 O\n0.731027 0.192322 0.153956 O\n0.958723 0.885381 0.307097 O\n0.269425 0.307623 0.845947 O\n0.423285 0.769381 0.615337 O\n0.040137 0.615184 0.694747 O\n0.193896 0.076571 0.464074 O\n0.730575 0.692377 0.154053 O\n0.959863 0.384816 0.305253 O\n0.883613 0.156210 0.924052 O\n0.116387 0.843790 0.075948 O\n0.037814 0.612996 0.188650 O\n0.194943 0.575894 0.461633 O\n0.271340 0.309588 0.347663 O\n0.423103 0.769075 0.115518 O\n0.500000 0.000000 0.500000 O\n0.422976 0.269291 0.615373 O\n0.346138 0.538370 0.730627 O\n0.193570 0.076583 0.959178 O\n0.577024 0.730709 0.384627 O\n0.348906 0.037560 0.230733 O\n0.112820 0.348926 0.075286 O\n0.887180 0.651074 0.924714 O\n0.576715 0.230619 0.384663 O\n0.500000 0.000000 0.000000 O\n0.346277 0.538451 0.230920 O\n0.576897 0.230925 0.884482 O\n0.500000 0.500000 0.000000 O\n",
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{
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