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{
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"results": [
{
"id": "mp-1204845",
"created_at": "2022-09-04T14:39:48.417888Z",
"structure_string": "H14 C4 S2 N8 Cl2 O8\n1.0\n6.111594 0.203410 0.149092\n-2.193047 7.796022 -2.754052\n0.475397 0.530314 10.454493\nH C S N Cl O\n14 4 2 8 2 8\ndirect\n0.964690 0.536751 0.309927 H\n0.035310 0.463249 0.690073 H\n0.166631 0.364005 0.211903 H\n0.833369 0.635995 0.788097 H\n0.378361 0.409341 0.097339 H\n0.621639 0.590659 0.902661 H\n0.687324 0.852382 0.419040 H\n0.312676 0.147618 0.580960 H\n0.714332 0.653360 0.420433 H\n0.285668 0.346640 0.579567 H\n0.930474 0.990561 0.272096 H\n0.069526 0.009439 0.727904 H\n0.135825 0.883527 0.180393 H\n0.864175 0.116473 0.819607 H\n0.204762 0.591890 0.170511 C\n0.795238 0.408110 0.829489 C\n0.935834 0.762550 0.298639 C\n0.064166 0.237450 0.701361 C\n0.339526 0.717320 0.078634 S\n0.660474 0.282680 0.921366 S\n0.032287 0.625884 0.261597 N\n0.967713 0.374116 0.738403 N\n0.256466 0.446012 0.163029 N\n0.743534 0.553988 0.836971 N\n0.770680 0.757966 0.388799 N\n0.229320 0.242034 0.611201 N\n0.004835 0.890592 0.248621 N\n0.995165 0.109408 0.751379 N\n0.672858 0.234966 0.342450 Cl\n0.327142 0.765034 0.657550 Cl\n0.730281 0.411664 0.422832 O\n0.269719 0.588336 0.577168 O\n0.865710 0.200797 0.254972 O\n0.134290 0.799203 0.745028 O\n0.474440 0.205376 0.264049 O\n0.525560 0.794624 0.735951 O\n0.634978 0.126990 0.431233 O\n0.365022 0.873010 0.568767 O\n",
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"volume_molar": 8.093653253680232,
"formula_full": "H14 C4 S2 N8 Cl2 O8",
"formula_reduced": "H7C2SN4ClO4",
"formula_anonymous": "ABC2D4E4F7",
"energy": -220.47957879,
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"updated_at": "2021-11-28T01:34:44.411000Z",
"spacegroup": 2
},
{
"id": "mp-1234188",
"created_at": "2022-09-04T14:45:13.729208Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n9.319915 -0.239640 5.993528\n4.114413 5.022501 0.404785\n-1.681585 0.296859 8.386018\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.997570 0.504065 0.486852 Rb\n0.522071 0.361292 0.505040 Rb\n0.382817 0.947223 0.558157 Mg\n0.240009 0.998317 0.002033 Cu\n0.245925 0.492656 0.006581 Cu\n0.783062 0.979877 0.967446 Cu\n0.763065 0.490889 0.023589 Cu\n0.053938 0.439551 0.972961 H\n0.306190 0.702088 0.177083 H\n0.537488 0.458841 0.979386 H\n0.709783 0.326020 0.804372 H\n0.825799 0.730724 0.163045 H\n0.432703 0.079046 0.257513 S\n0.090639 0.940816 0.735000 S\n0.927382 0.067678 0.272257 S\n0.563174 0.904063 0.721187 S\n0.037001 0.148516 0.224234 O\n0.027356 0.776160 0.218033 O\n0.330614 0.136200 0.170730 O\n0.324818 0.231299 0.452772 O\n0.173267 0.315449 0.935522 O\n0.348017 0.648217 0.049378 O\n0.230859 0.862671 0.557987 O\n0.542672 0.149857 0.184017 O\n0.163998 0.825044 0.851359 O\n0.479711 0.179560 0.809412 O\n0.524201 0.798477 0.258714 O\n0.821623 0.172899 0.182384 O\n0.439903 0.842280 0.762185 O\n0.828110 0.167660 0.464666 O\n0.664176 0.342327 0.930223 O\n0.853760 0.670518 0.040225 O\n0.621009 0.861870 0.526661 O\n0.688813 0.731896 0.770110 O\n0.982197 0.228745 0.796751 O\n0.999081 0.846581 0.717288 O\n",
"nsites": 36,
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"elements": [
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"Mg",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-Rb-S",
"density": 3.27436368599096,
"density_atomic": 0.07863772819293997,
"volume": 457.7955242002025,
"volume_molar": 7.658080794532239,
"formula_full": "Rb2 Mg1 Cu4 H5 S4 O20",
"formula_reduced": "Rb2MgCu4H5(SO5)4",
"formula_anonymous": "AB2C4D4E5F20",
"energy": -211.31819546,
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"updated_at": "2021-11-28T01:36:55.619000Z",
"spacegroup": 1
},
{
"id": "mp-1202779",
"created_at": "2022-09-04T14:39:48.549256Z",
"structure_string": "Rb2 H24 Au2 C8 S8 O24\n1.0\n9.792668 0.000000 0.000000\n0.000000 9.792668 0.000000\n0.000000 0.000000 9.496489\nRb H Au C S O\n2 24 2 8 8 24\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.581863 0.151247 0.766743 H\n0.081863 0.348753 0.733257 H\n0.418137 0.848753 0.766743 H\n0.918137 0.651247 0.733257 H\n0.848753 0.581863 0.233257 H\n0.651247 0.081863 0.266743 H\n0.151247 0.418137 0.233257 H\n0.348753 0.918137 0.266743 H\n0.578753 0.134606 0.954748 H\n0.078753 0.365394 0.545252 H\n0.421247 0.865394 0.954748 H\n0.921247 0.634606 0.545252 H\n0.865394 0.578753 0.045252 H\n0.634606 0.078753 0.454748 H\n0.134606 0.421247 0.045252 H\n0.365394 0.921247 0.454748 H\n0.659792 0.004032 0.849029 H\n0.159792 0.495968 0.650971 H\n0.340208 0.995968 0.849029 H\n0.840208 0.504032 0.650971 H\n0.995968 0.659792 0.150971 H\n0.504032 0.159792 0.349029 H\n0.004032 0.340208 0.150971 H\n0.495968 0.840208 0.349029 H\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.637327 0.113154 0.858949 C\n0.137327 0.386846 0.641051 C\n0.362673 0.886846 0.858949 C\n0.862673 0.613154 0.641051 C\n0.886846 0.637327 0.141051 C\n0.613154 0.137327 0.358949 C\n0.113154 0.362673 0.141051 C\n0.386846 0.862673 0.358949 C\n0.793625 0.204534 0.867294 S\n0.293625 0.295466 0.632706 S\n0.206375 0.795466 0.867294 S\n0.706375 0.704534 0.632706 S\n0.795466 0.793625 0.132706 S\n0.704534 0.293625 0.367294 S\n0.204534 0.206375 0.132706 S\n0.295466 0.706375 0.367294 S\n0.861713 0.156628 0.008068 O\n0.361713 0.343372 0.491932 O\n0.138287 0.843372 0.008068 O\n0.638287 0.656628 0.491932 O\n0.843372 0.861713 0.991932 O\n0.656628 0.361713 0.508068 O\n0.156628 0.138287 0.991932 O\n0.343372 0.638287 0.508068 O\n0.878023 0.166363 0.748092 O\n0.378023 0.333637 0.751908 O\n0.121977 0.833637 0.748092 O\n0.621977 0.666363 0.751908 O\n0.833637 0.878023 0.251908 O\n0.666363 0.378023 0.248092 O\n0.166363 0.121977 0.251908 O\n0.333637 0.621977 0.248092 O\n0.762203 0.348371 0.886561 O\n0.262203 0.151629 0.613439 O\n0.237797 0.651629 0.886561 O\n0.737797 0.848371 0.613439 O\n0.651629 0.762203 0.113439 O\n0.848371 0.262203 0.386561 O\n0.348371 0.237797 0.113439 O\n0.151629 0.737797 0.386561 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
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"Au",
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],
"chemical_system": "Au-C-H-O-Rb-S",
"density": 2.417202336839707,
"density_atomic": 0.07466959252451846,
"volume": 910.6786002303622,
"volume_molar": 8.065051055451486,
"formula_full": "Rb2 H24 Au2 C8 S8 O24",
"formula_reduced": "RbH12AuC4(SO3)4",
"formula_anonymous": "ABC4D4E12F12",
"energy": -382.23523602,
"energy_per_atom": -5.621106412058824,
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"updated_at": "2021-11-28T01:34:24.212000Z",
"spacegroup": 114
},
{
"id": "mp-720999",
"created_at": "2022-09-04T14:45:14.538366Z",
"structure_string": "Ca2 Mg2 U2 H48 C6 O46\n1.0\n14.790463 0.000000 0.000000\n0.000000 6.490482 0.000000\n0.000000 1.888019 11.060418\nCa Mg U H C O\n2 2 2 48 6 46\ndirect\n0.250000 0.220416 0.586439 Ca\n0.750000 0.779584 0.413561 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.250000 0.449113 0.220303 U\n0.750000 0.550887 0.779697 U\n0.250000 0.901468 0.404826 H\n0.750000 0.098532 0.595174 H\n0.250000 0.761370 0.533318 H\n0.750000 0.238630 0.466682 H\n0.250000 0.895269 0.808247 H\n0.750000 0.104731 0.191753 H\n0.250000 0.091093 0.866959 H\n0.750000 0.908907 0.133041 H\n0.449398 0.166575 0.557255 H\n0.949398 0.833425 0.442745 H\n0.550602 0.833425 0.442745 H\n0.050602 0.166575 0.557255 H\n0.441056 0.935918 0.621084 H\n0.941056 0.064082 0.378916 H\n0.558944 0.064082 0.378916 H\n0.058944 0.935918 0.621084 H\n0.330610 0.528315 0.730916 H\n0.830610 0.471685 0.269084 H\n0.669390 0.471685 0.269084 H\n0.169390 0.528315 0.730916 H\n0.405419 0.553300 0.627856 H\n0.905419 0.446700 0.372144 H\n0.594581 0.446700 0.372144 H\n0.094581 0.553300 0.627856 H\n0.416353 0.653628 0.946620 H\n0.916353 0.346372 0.053380 H\n0.583647 0.346372 0.053380 H\n0.083647 0.653628 0.946620 H\n0.506757 0.676526 0.863105 H\n0.006757 0.323474 0.136895 H\n0.493243 0.323474 0.136895 H\n0.993243 0.676526 0.863105 H\n0.478509 0.676067 0.195559 H\n0.978509 0.323933 0.804441 H\n0.521491 0.323933 0.804441 H\n0.021491 0.676067 0.195559 H\n0.534503 0.862491 0.240348 H\n0.034503 0.137509 0.759652 H\n0.465497 0.137509 0.759652 H\n0.965497 0.862491 0.240348 H\n0.334987 0.000445 0.100025 H\n0.834987 0.999555 0.899975 H\n0.665013 0.999555 0.899975 H\n0.165013 0.000445 0.100025 H\n0.350744 0.202557 0.007566 H\n0.850744 0.797443 0.992434 H\n0.649256 0.797443 0.992434 H\n0.149256 0.202557 0.007566 H\n0.250000 0.547143 0.955085 C\n0.750000 0.452857 0.044915 C\n0.418870 0.364216 0.354488 C\n0.918870 0.635784 0.645512 C\n0.581130 0.635784 0.645512 C\n0.081130 0.364216 0.354488 C\n0.250000 0.726944 0.228457 O\n0.750000 0.273056 0.771543 O\n0.250000 0.171113 0.209664 O\n0.750000 0.828887 0.790336 O\n0.324640 0.509920 0.018335 O\n0.824640 0.490080 0.981665 O\n0.675360 0.490080 0.981665 O\n0.175360 0.509920 0.018335 O\n0.250000 0.612379 0.841869 O\n0.750000 0.387621 0.158131 O\n0.418619 0.432969 0.237067 O\n0.918619 0.567031 0.762933 O\n0.581381 0.567031 0.762933 O\n0.081381 0.432969 0.237067 O\n0.338829 0.360793 0.404074 O\n0.838829 0.639207 0.595926 O\n0.661171 0.639207 0.595926 O\n0.161171 0.360793 0.404074 O\n0.489914 0.304946 0.414182 O\n0.989914 0.695054 0.585818 O\n0.510086 0.695054 0.585818 O\n0.010086 0.304946 0.414182 O\n0.250000 0.906355 0.491330 O\n0.750000 0.093645 0.508670 O\n0.250000 0.049525 0.788151 O\n0.750000 0.950475 0.211849 O\n0.420577 0.077065 0.628027 O\n0.920577 0.922935 0.371973 O\n0.579423 0.922935 0.371973 O\n0.079423 0.077065 0.628027 O\n0.345364 0.492555 0.651519 O\n0.845364 0.507445 0.348481 O\n0.654636 0.507445 0.348481 O\n0.154636 0.492555 0.651519 O\n0.467825 0.745847 0.916214 O\n0.967825 0.254153 0.083786 O\n0.532175 0.254153 0.083786 O\n0.032175 0.745847 0.916214 O\n0.504252 0.816976 0.169512 O\n0.004252 0.183024 0.830488 O\n0.495748 0.183024 0.830488 O\n0.995748 0.816976 0.169512 O\n0.359730 0.050502 0.019284 O\n0.859730 0.949498 0.980716 O\n0.640270 0.949498 0.980716 O\n0.140270 0.050502 0.019284 O\n",
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],
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"density": 2.28528751899079,
"density_atomic": 0.09983334109473138,
"volume": 1061.769533480975,
"volume_molar": 6.03219394839808,
"formula_full": "Ca2 Mg2 U2 H48 C6 O46",
"formula_reduced": "CaMgUH24C3O23",
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"energy": -656.75060175,
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"updated_at": "2021-11-28T01:36:58.574000Z",
"spacegroup": 11
},
{
"id": "mp-1234553",
"created_at": "2022-09-04T14:45:14.503601Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n5.537653 0.228213 0.356158\n0.198347 6.766381 -0.530462\n0.693032 -0.079452 10.707014\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.874973 0.752127 0.682357 Mg\n0.024367 0.027084 0.012853 Zn\n0.457496 0.733936 0.526743 Zn\n0.404821 0.232120 0.460899 Zn\n0.981559 0.018877 0.488471 Cu\n0.981558 0.390069 0.414089 Cu\n0.760165 0.358594 0.057089 H\n0.249647 0.665772 0.940991 H\n0.662742 0.253389 0.934234 H\n0.351538 0.752650 0.068669 H\n0.849199 0.655846 0.903687 H\n0.141306 0.345778 0.135238 H\n0.597033 0.790200 0.913062 H\n0.395251 0.215396 0.092334 H\n0.776925 0.120787 0.301258 H\n0.235984 0.904812 0.726435 H\n0.342904 0.902914 0.332899 H\n0.651197 0.087607 0.667668 H\n0.351774 0.531448 0.336371 H\n0.644044 0.458005 0.641938 H\n0.272710 0.299058 0.790354 S\n0.751267 0.713539 0.205118 S\n0.246076 0.298220 0.654011 O\n0.790245 0.700974 0.337654 O\n0.538990 0.294064 0.802466 O\n0.483489 0.706473 0.195050 O\n0.138588 0.474337 0.864986 O\n0.890227 0.548545 0.119357 O\n0.169419 0.114983 0.838355 O\n0.833021 0.908780 0.163661 O\n0.317699 0.952077 0.423026 O\n0.704609 0.971750 0.606987 O\n0.286783 0.509082 0.423189 O\n0.718490 0.550963 0.586598 O\n0.735186 0.227011 0.370030 O\n0.217347 0.778545 0.678432 O\n0.303806 0.788839 0.985161 O\n0.708410 0.229080 0.019756 O\n0.773424 0.777102 0.875523 O\n0.219069 0.209165 0.122996 O\n",
"nsites": 40,
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],
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"volume": 398.71272652230033,
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"formula_full": "Mg1 Zn3 Cu2 H14 S2 O18",
"formula_reduced": "MgZn3Cu2H14(SO9)2",
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"energy": -217.3546779,
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},
{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.258000Z",
"spacegroup": 4
},
{
"id": "mp-764708",
"created_at": "2022-09-04T14:45:26.573835Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.099199 0.000000 0.000000\n0.000000 10.444572 0.000000\n0.000000 0.024626 14.309442\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750333 0.003409 0.667528 Li\n0.248547 0.001361 0.999310 Li\n0.751453 0.001361 0.999310 Li\n0.249668 0.000450 0.333116 Li\n0.750332 0.000450 0.333116 Li\n0.249667 0.003409 0.667528 Li\n0.249522 0.498378 0.500570 Li\n0.750478 0.498378 0.500570 Li\n0.249518 0.499032 0.166791 Li\n0.750482 0.499032 0.166791 Li\n0.250718 0.496909 0.833044 Li\n0.749282 0.496909 0.833044 Li\n0.500000 0.781807 0.492916 Mn\n0.500000 0.781683 0.825759 Mn\n0.000000 0.718480 0.659822 Mn\n0.500000 0.280838 0.007305 Mn\n0.500000 0.781971 0.158572 Fe\n0.000000 0.718173 0.992759 Fe\n0.000000 0.718102 0.325039 Fe\n0.500000 0.280926 0.341287 Fe\n0.500000 0.276480 0.670891 Co\n0.000000 0.222300 0.840346 Co\n0.000000 0.221737 0.504688 Co\n0.000000 0.218367 0.173207 Co\n0.000000 0.908700 0.806243 P\n0.000000 0.905907 0.139740 P\n0.000000 0.908472 0.471312 P\n0.500000 0.593450 0.305737 P\n0.500000 0.589297 0.639384 P\n0.500000 0.594675 0.973602 P\n0.000000 0.404659 0.360213 P\n0.000000 0.405570 0.027932 P\n0.000000 0.402206 0.694609 P\n0.500000 0.095663 0.859109 P\n0.500000 0.094699 0.194312 P\n0.500000 0.097337 0.528226 P\n0.500000 0.956961 0.236350 O\n0.500000 0.959371 0.569423 O\n0.500000 0.958626 0.902216 O\n0.000000 0.903780 0.578538 O\n0.000000 0.902923 0.913908 O\n0.000000 0.902488 0.247125 O\n0.202490 0.835323 0.094980 O\n0.797510 0.835323 0.094980 O\n0.201226 0.838112 0.426071 O\n0.798774 0.838112 0.426071 O\n0.201362 0.838595 0.760797 O\n0.798638 0.838595 0.760797 O\n0.701325 0.659809 0.594379 O\n0.298675 0.659809 0.594379 O\n0.702748 0.664810 0.261744 O\n0.297252 0.664810 0.261744 O\n0.702871 0.665414 0.929644 O\n0.297129 0.665414 0.929644 O\n0.500000 0.595572 0.413009 O\n0.500000 0.596312 0.081273 O\n0.500000 0.594350 0.746693 O\n0.000000 0.542290 0.401786 O\n0.000000 0.544194 0.067696 O\n0.000000 0.540326 0.735920 O\n0.500000 0.456053 0.263978 O\n0.500000 0.457839 0.931411 O\n0.500000 0.450824 0.598984 O\n0.000000 0.401146 0.252885 O\n0.000000 0.400696 0.920496 O\n0.000000 0.399993 0.586678 O\n0.200234 0.335459 0.074088 O\n0.201711 0.333257 0.405302 O\n0.202612 0.332339 0.739611 O\n0.797388 0.332339 0.739611 O\n0.799766 0.335459 0.074088 O\n0.798289 0.333257 0.405302 O\n0.704100 0.165336 0.902589 O\n0.295900 0.165336 0.902589 O\n0.703945 0.165400 0.238224 O\n0.702921 0.168145 0.573237 O\n0.296055 0.165400 0.238224 O\n0.297079 0.168145 0.573237 O\n0.500000 0.098018 0.751585 O\n0.500000 0.098471 0.420559 O\n0.500000 0.095991 0.086955 O\n0.000000 0.046996 0.766383 O\n0.000000 0.044448 0.099260 O\n0.000000 0.047762 0.431830 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4644223241376464,
"density_atomic": 0.0921495324233605,
"volume": 911.5618689640302,
"volume_molar": 6.535183198035791,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -633.8329257800001,
"energy_per_atom": -7.545630068809525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -578.60892578,
"band_gap": 2.2194,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.9999993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.630000Z",
"spacegroup": 6
}
]
}