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{
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"results": [
{
"id": "mp-707891",
"created_at": "2022-09-04T14:46:58.724874Z",
"structure_string": "Zn4 P4 H2 N2 O16\n1.0\n5.321113 0.000000 0.000000\n-2.642357 8.588849 0.000000\n-2.014306 -1.943002 9.404697\nZn P H N O\n4 4 2 2 16\ndirect\n0.734935 0.612809 0.232281 Zn\n0.265065 0.387191 0.767719 Zn\n0.192789 0.889912 0.112002 Zn\n0.807211 0.110088 0.887998 Zn\n0.361602 0.754943 0.388238 P\n0.638398 0.245057 0.611762 P\n0.590499 0.756405 0.950565 P\n0.409501 0.243595 0.049435 P\n0.477191 0.918843 0.598502 H\n0.522809 0.081157 0.401498 H\n0.090364 0.305107 0.329975 N\n0.909636 0.694893 0.670025 N\n0.616217 0.709592 0.383676 O\n0.383783 0.290408 0.616324 O\n0.483135 0.406002 0.145502 O\n0.516865 0.593998 0.854498 O\n0.100630 0.614609 0.315651 O\n0.899370 0.385391 0.684349 O\n0.798555 0.763234 0.095457 O\n0.201445 0.236766 0.904543 O\n0.364828 0.898557 0.313816 O\n0.635172 0.101443 0.686184 O\n0.249231 0.113606 0.117016 O\n0.750769 0.886394 0.882984 O\n0.330729 0.782629 0.977489 O\n0.669271 0.217371 0.022511 O\n0.363583 0.806162 0.548006 O\n0.636417 0.193838 0.451994 O\n",
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"H",
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"density_atomic": 0.06514420283676725,
"volume": 429.81568245082366,
"volume_molar": 9.244323359194006,
"formula_full": "Zn4 P4 H2 N2 O16",
"formula_reduced": "Zn2P2HNO8",
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"energy": -174.7324605,
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"updated_at": "2021-11-28T01:37:47.240000Z",
"spacegroup": 2
},
{
"id": "mp-1213938",
"created_at": "2022-09-04T14:46:58.738342Z",
"structure_string": "Cd2 Co2 F10\n1.0\n3.343200 4.537798 0.000000\n-3.343200 4.537798 0.000000\n0.000000 3.470856 7.118145\nCd Co F\n2 2 10\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.515186 0.484814 0.750000 Co\n0.484814 0.515186 0.250000 Co\n0.665027 0.772986 0.150027 F\n0.334973 0.227014 0.849973 F\n0.227014 0.334973 0.349973 F\n0.772986 0.665027 0.650027 F\n0.849758 0.150242 0.750000 F\n0.150242 0.849758 0.250000 F\n0.333414 0.692469 0.568691 F\n0.666586 0.307531 0.431309 F\n0.307531 0.666586 0.931309 F\n0.692469 0.333414 0.068691 F\n",
"nsites": 14,
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"elements": [
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"Co",
"F"
],
"chemical_system": "Cd-Co-F",
"density": 4.095481480607319,
"density_atomic": 0.06482218888102895,
"volume": 215.97542819318898,
"volume_molar": 9.290245923433261,
"formula_full": "Cd2 Co2 F10",
"formula_reduced": "CdCoF5",
"formula_anonymous": "ABC5",
"energy": -65.1499321,
"energy_per_atom": -4.653566578571429,
"energy_above_hull": null,
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"band_gap": 0.4256999999999999,
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"updated_at": "2021-11-28T01:37:43.492000Z",
"spacegroup": 15
},
{
"id": "mp-1209508",
"created_at": "2022-09-04T14:46:58.738349Z",
"structure_string": "Rb4 Mo12 Cl28\n1.0\n7.573356 9.928609 0.000000\n-7.573356 9.928609 0.000000\n0.000000 4.140112 8.573012\nRb Mo Cl\n4 12 28\ndirect\n0.931632 0.068368 0.750000 Rb\n0.068368 0.931632 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.569278 0.013058 0.637080 Mo\n0.430722 0.986942 0.362920 Mo\n0.986942 0.430722 0.862920 Mo\n0.013058 0.569278 0.137080 Mo\n0.362681 0.982087 0.659091 Mo\n0.637319 0.017913 0.340909 Mo\n0.017913 0.637319 0.840909 Mo\n0.982086 0.362681 0.159091 Mo\n0.547823 0.841410 0.554550 Mo\n0.452177 0.158590 0.445450 Mo\n0.158590 0.452177 0.945450 Mo\n0.841410 0.547823 0.054550 Mo\n0.390745 0.145589 0.727856 Cl\n0.609255 0.854411 0.272144 Cl\n0.854411 0.609255 0.772144 Cl\n0.145589 0.390745 0.227856 Cl\n0.614241 0.627903 0.632654 Cl\n0.385759 0.372097 0.367346 Cl\n0.372097 0.385759 0.867346 Cl\n0.627903 0.614241 0.132654 Cl\n0.479905 0.844352 0.832783 Cl\n0.520095 0.155648 0.167217 Cl\n0.155648 0.520095 0.667217 Cl\n0.844352 0.479905 0.332783 Cl\n0.350812 0.818854 0.571515 Cl\n0.649188 0.181146 0.428485 Cl\n0.181146 0.649188 0.928485 Cl\n0.818854 0.350812 0.071515 Cl\n0.740948 0.878698 0.530019 Cl\n0.259052 0.121302 0.469981 Cl\n0.121302 0.259052 0.969981 Cl\n0.878698 0.740948 0.030019 Cl\n0.660660 0.030065 0.815889 Cl\n0.339340 0.969935 0.184111 Cl\n0.969935 0.339340 0.684111 Cl\n0.030065 0.660660 0.315889 Cl\n0.822073 0.039169 0.132650 Cl\n0.177927 0.960831 0.867350 Cl\n0.960831 0.177927 0.367350 Cl\n0.039169 0.822073 0.632650 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Rb",
"Mo",
"Cl"
],
"chemical_system": "Cl-Mo-Rb",
"density": 3.2017043307820554,
"density_atomic": 0.03412812816294131,
"volume": 1289.2591058591445,
"volume_molar": 17.645681389989793,
"formula_full": "Rb4 Mo12 Cl28",
"formula_reduced": "RbMo3Cl7",
"formula_anonymous": "AB3C7",
"energy": -252.91704426,
"energy_per_atom": -5.748114642272728,
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"updated_at": "2021-11-28T01:37:44.282000Z",
"spacegroup": 15
},
{
"id": "mp-1095767",
"created_at": "2022-09-04T14:46:58.738599Z",
"structure_string": "Mg2 Hg1 Pb1\n1.0\n-5.579237 6.044697 9.049839\n5.579237 -6.044697 9.049839\n5.579237 6.044697 -9.049839\nMg Hg Pb\n2 1 1\ndirect\n0.000000 0.249307 0.249307 Mg\n0.000000 0.750693 0.750693 Mg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"Hg",
"Pb"
],
"chemical_system": "Hg-Mg-Pb",
"density": 0.6207897572676656,
"density_atomic": 0.0032764971971288833,
"volume": 1220.8159382846734,
"volume_molar": 183.79813556004441,
"formula_full": "Mg2 Hg1 Pb1",
"formula_reduced": "Mg2HgPb",
"formula_anonymous": "ABC2",
"energy": -3.2177466,
"energy_per_atom": -0.80443665,
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"energy_uncorrected": -3.2177466,
"band_gap": 0.3986999999999998,
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"updated_at": "2021-11-28T01:37:46.336000Z",
"spacegroup": 71
},
{
"id": "mp-1222239",
"created_at": "2022-09-04T14:46:58.739233Z",
"structure_string": "Pr31 Ni64\n1.0\n-7.338695 -7.338695 -0.000000\n-0.000000 7.338695 -7.338695\n7.367846 -7.367846 -14.706541\nPr Ni\n31 64\ndirect\n0.499740 0.999479 0.000159 Pr\n0.993019 0.986037 0.492797 Pr\n0.750188 0.991046 0.258766 Pr\n0.257635 0.993456 0.748909 Pr\n0.000362 0.500101 0.000159 Pr\n0.521165 0.514184 0.492797 Pr\n0.750188 0.500376 0.258766 Pr\n0.257635 0.515271 0.748909 Pr\n0.499740 0.500101 0.000159 Pr\n0.993019 0.514184 0.492797 Pr\n0.240858 0.991046 0.258766 Pr\n0.735821 0.993456 0.748909 Pr\n0.438348 0.373686 0.187967 Pr\n0.940175 0.373581 0.686244 Pr\n0.438348 0.876695 0.187967 Pr\n0.940175 0.880349 0.686244 Pr\n0.185978 0.371956 0.442066 Pr\n0.687832 0.375665 0.936503 Pr\n0.935338 0.373686 0.187967 Pr\n0.433406 0.373581 0.686244 Pr\n0.646159 0.901992 0.451848 Pr\n0.187494 0.876163 0.936343 Pr\n0.646159 0.292319 0.451848 Pr\n0.187494 0.374988 0.936343 Pr\n0.937342 0.874684 0.187974 Pr\n0.451768 0.903535 0.644697 Pr\n0.255833 0.901992 0.451848 Pr\n0.688669 0.876163 0.936343 Pr\n0.249272 0.498544 0.252184 Pr\n0.750622 0.501245 0.748133 Pr\n0.999767 0.999534 0.000698 Pr\n0.968829 0.187496 0.343746 Ni\n0.468671 0.187486 0.843765 Ni\n0.468758 0.687425 0.343746 Ni\n0.968749 0.687565 0.843765 Ni\n0.218662 0.687423 0.093915 Ni\n0.718968 0.687438 0.593594 Ni\n0.968829 0.437587 0.343746 Ni\n0.468671 0.437420 0.843765 Ni\n0.218662 0.437324 0.093915 Ni\n0.718968 0.437935 0.593594 Ni\n0.468758 0.437587 0.343746 Ni\n0.968749 0.437420 0.843765 Ni\n0.594164 0.687790 0.218585 Ni\n0.094068 0.687728 0.718612 Ni\n0.093625 0.187250 0.218585 Ni\n0.593660 0.187320 0.718612 Ni\n0.093625 0.687790 0.218585 Ni\n0.593660 0.687728 0.718612 Ni\n0.468761 0.687423 0.093915 Ni\n0.968470 0.687438 0.593594 Ni\n0.218667 0.687425 0.343746 Ni\n0.718816 0.687565 0.843765 Ni\n0.218667 0.187496 0.343746 Ni\n0.718816 0.187486 0.843765 Ni\n0.967480 0.687701 0.344818 Ni\n0.468097 0.689268 0.842636 Ni\n0.967480 0.934961 0.344818 Ni\n0.468097 0.936193 0.842636 Ni\n0.844340 0.688680 0.466980 Ni\n0.343758 0.687517 0.968725 Ni\n0.720221 0.687701 0.344818 Ni\n0.221171 0.689268 0.842636 Ni\n0.719290 0.186872 0.093839 Ni\n0.216540 0.188747 0.594713 Ni\n0.719290 0.438579 0.093839 Ni\n0.216540 0.433080 0.594713 Ni\n0.594741 0.189482 0.215777 Ni\n0.093152 0.186303 0.720545 Ni\n0.467582 0.186872 0.093839 Ni\n0.972208 0.188747 0.594713 Ni\n0.719471 0.687329 0.094192 Ni\n0.209864 0.673646 0.595491 Ni\n0.218479 0.186337 0.094192 Ni\n0.730863 0.194644 0.595491 Ni\n0.470392 0.192275 0.337333 Ni\n0.969012 0.187449 0.843539 Ni\n0.719471 0.937951 0.094192 Ni\n0.209864 0.940728 0.595491 Ni\n0.470392 0.940785 0.337333 Ni\n0.969012 0.938023 0.843539 Ni\n0.218479 0.937951 0.094192 Ni\n0.730863 0.940728 0.595491 Ni\n0.856353 0.192795 0.470762 Ni\n0.343313 0.187254 0.968806 Ni\n0.336443 0.672885 0.470762 Ni\n0.843940 0.687881 0.968806 Ni\n0.336443 0.192795 0.470762 Ni\n0.843940 0.187254 0.968806 Ni\n0.721883 0.192275 0.337333 Ni\n0.218437 0.187449 0.843539 Ni\n0.967858 0.186337 0.094192 Ni\n0.463781 0.194644 0.595491 Ni\n0.967858 0.687329 0.094192 Ni\n0.463781 0.673646 0.595491 Ni\n",
"nsites": 95,
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],
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"volume": 1585.6539817211847,
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"formula_full": "Pr31 Ni64",
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"updated_at": "2021-11-28T01:37:45.137000Z",
"spacegroup": 160
},
{
"id": "mp-756540",
"created_at": "2022-09-04T14:46:58.740260Z",
"structure_string": "Li3 Ti4 Mn1 O12\n1.0\n5.033171 0.000000 0.000000\n-0.012144 5.456739 0.000000\n-0.006970 -0.773477 7.413584\nLi Ti Mn O\n3 4 1 12\ndirect\n0.499720 0.063671 0.209055 Li\n0.997391 0.578066 0.220743 Li\n0.498325 0.056446 0.719212 Li\n0.006689 0.008156 0.013299 Ti\n0.491753 0.480569 0.490071 Ti\n0.986928 0.012290 0.491887 Ti\n0.520217 0.492643 0.009836 Ti\n0.000610 0.609575 0.700550 Mn\n0.291490 0.768769 0.591172 O\n0.121824 0.960219 0.263307 O\n0.321130 0.152396 0.955862 O\n0.174275 0.304823 0.595454 O\n0.808373 0.281743 0.080551 O\n0.375461 0.468914 0.260355 O\n0.667495 0.467515 0.764024 O\n0.177905 0.639339 0.929171 O\n0.824628 0.651877 0.471284 O\n0.694655 0.774812 0.082047 O\n0.877729 0.936694 0.762898 O\n0.663402 0.150683 0.459619 O\n",
"nsites": 20,
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"elements": [
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"Ti",
"Mn",
"O"
],
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"density": 3.745144307682676,
"density_atomic": 0.09822610331253702,
"volume": 203.6118641127782,
"volume_molar": 6.130896530465715,
"formula_full": "Li3 Ti4 Mn1 O12",
"formula_reduced": "Li3Ti4MnO12",
"formula_anonymous": "AB3C4D12",
"energy": -162.23798161000002,
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"spacegroup": 1
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{
"id": "mp-1193109",
"created_at": "2022-09-04T14:46:58.742314Z",
"structure_string": "Na4 Ca4 As4 O16\n1.0\n5.317559 0.000000 0.000000\n0.000000 6.747549 0.000000\n0.000000 0.000000 11.633203\nNa Ca As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.505673 0.750000 0.280598 Ca\n0.994327 0.750000 0.780598 Ca\n0.494327 0.250000 0.719402 Ca\n0.005673 0.250000 0.219402 Ca\n0.432220 0.750000 0.598044 As\n0.067780 0.750000 0.098044 As\n0.567780 0.250000 0.401956 As\n0.932220 0.250000 0.901956 As\n0.314823 0.750000 0.460115 O\n0.185177 0.750000 0.960115 O\n0.685177 0.250000 0.539885 O\n0.814823 0.250000 0.039885 O\n0.754128 0.750000 0.604396 O\n0.745872 0.750000 0.104396 O\n0.245872 0.250000 0.395604 O\n0.254128 0.250000 0.895604 O\n0.294933 0.550197 0.668465 O\n0.205067 0.949803 0.168465 O\n0.705067 0.050197 0.331535 O\n0.794933 0.449803 0.831535 O\n0.705067 0.449803 0.331535 O\n0.794933 0.050197 0.831535 O\n0.294933 0.949803 0.668465 O\n0.205067 0.550197 0.168465 O\n",
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"volume": 417.40502289611334,
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"formula_full": "Na4 Ca4 As4 O16",
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{
"id": "mp-1025361",
"created_at": "2022-09-04T14:46:58.743049Z",
"structure_string": "Gd2 Re2 Si2 C1\n1.0\n2.023084 5.488252 0.000000\n-2.023084 5.488252 0.000000\n0.000000 4.286764 5.562366\nGd Re Si C\n2 2 2 1\ndirect\n0.427979 0.427979 0.300607 Gd\n0.572021 0.572021 0.699393 Gd\n0.793121 0.793121 0.090474 Re\n0.206879 0.206879 0.909526 Re\n0.856469 0.856469 0.685828 Si\n0.143531 0.143531 0.314172 Si\n0.000000 0.000000 0.000000 C\n",
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"formula_full": "Gd2 Re2 Si2 C1",
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{
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