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"results": [
{
"id": "mp-531078",
"created_at": "2022-09-04T14:47:07.419464Z",
"structure_string": "Li26 Co22 O48\n1.0\n9.412502 -0.001010 6.483135\n3.969326 5.557455 19.439569\n0.005110 -0.004405 15.119887\nLi Co O\n26 22 48\ndirect\n0.999311 0.000526 0.000195 Li\n0.253134 0.993633 0.009699 Li\n0.499070 0.993891 0.009395 Li\n0.085236 0.332835 0.999671 Li\n0.416788 0.166550 0.000131 Li\n0.334375 0.339294 0.990744 Li\n0.747999 0.000689 0.000183 Li\n0.248009 0.501597 0.999375 Li\n0.499417 0.999150 0.501504 Li\n0.162154 0.676155 0.990234 Li\n0.580325 0.339471 0.990538 Li\n0.916676 0.166575 0.000104 Li\n0.080217 0.840089 0.989759 Li\n0.334070 0.334089 0.498508 Li\n0.833890 0.332865 0.999831 Li\n0.416692 0.666623 0.000024 Li\n0.171092 0.666262 0.500680 Li\n0.998907 0.001706 0.501798 Li\n0.753076 0.493319 0.010149 Li\n0.916623 0.166753 0.499881 Li\n0.671208 0.657244 0.009656 Li\n0.416742 0.666538 0.500118 Li\n0.585317 0.831720 0.000629 Li\n0.834250 0.331758 0.498132 Li\n0.916557 0.666819 0.999802 Li\n0.662301 0.667031 0.499387 Li\n0.169689 0.161179 0.005048 Co\n0.246604 0.000796 0.500915 Co\n0.998980 0.496833 0.004704 Co\n0.163773 0.166376 0.500712 Co\n0.663639 0.172159 0.994976 Co\n0.082869 0.334218 0.498947 Co\n0.416641 0.166697 0.499958 Co\n0.000086 0.500013 0.499976 Co\n0.500111 0.499815 0.000147 Co\n0.750431 0.999172 0.500987 Co\n0.669534 0.167005 0.499215 Co\n0.250417 0.499639 0.500539 Co\n0.333194 0.833532 0.999827 Co\n0.586696 0.332625 0.499003 Co\n0.086912 0.830637 0.500890 Co\n0.498854 0.502268 0.499376 Co\n0.334457 0.831082 0.500608 Co\n0.746435 0.502716 0.499105 Co\n0.834394 0.836506 0.995283 Co\n0.582923 0.833648 0.499527 Co\n0.916663 0.666650 0.500035 Co\n0.833264 0.833297 0.500060 Co\n0.098589 0.063854 0.261653 O\n0.015290 0.251139 0.245880 O\n0.340910 0.055981 0.285499 O\n0.234805 0.245377 0.262415 O\n0.097180 0.087456 0.738947 O\n0.597145 0.065431 0.261029 O\n0.174968 0.390080 0.283835 O\n0.325316 0.087970 0.737855 O\n0.068664 0.580496 0.259909 O\n0.508001 0.245400 0.262087 O\n0.840230 0.056715 0.284924 O\n0.236207 0.267777 0.739164 O\n0.431434 0.397563 0.261487 O\n0.007981 0.723513 0.284056 O\n0.158299 0.421062 0.738411 O\n0.736127 0.245931 0.260980 O\n0.598533 0.088001 0.737514 O\n0.340042 0.579750 0.261940 O\n0.069160 0.602103 0.737835 O\n0.264554 0.732055 0.260962 O\n0.492415 0.277280 0.714601 O\n0.658198 0.402659 0.272900 O\n0.817987 0.082260 0.754054 O\n0.568972 0.579735 0.260374 O\n0.435066 0.403677 0.753630 O\n0.158187 0.929857 0.245709 O\n0.318025 0.609096 0.727214 O\n0.734741 0.269475 0.738386 O\n0.935010 0.411649 0.245630 O\n0.515380 0.724147 0.272856 O\n0.675200 0.403423 0.754343 O\n0.398295 0.929612 0.246413 O\n0.264350 0.753665 0.739524 O\n0.840856 0.579038 0.262541 O\n0.568725 0.601292 0.739008 O\n0.764209 0.731266 0.262109 O\n0.175131 0.930715 0.727044 O\n0.993178 0.276579 0.715107 O\n0.493264 0.753575 0.738089 O\n0.931549 0.421260 0.737877 O\n0.675022 0.912203 0.261695 O\n0.401878 0.935828 0.738424 O\n0.825339 0.609790 0.716029 O\n0.901826 0.911996 0.262237 O\n0.764692 0.752825 0.740103 O\n0.658303 0.943316 0.716074 O\n0.992468 0.754352 0.737376 O\n0.898300 0.921730 0.754306 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.709959966339286,
"density_atomic": 0.12129120063569195,
"volume": 791.4836319276274,
"volume_molar": 4.96502691740021,
"formula_full": "Li26 Co22 O48",
"formula_reduced": "Li13Co11O24",
"formula_anonymous": "A11B13C24",
"energy": -611.01215312,
"energy_per_atom": -6.364709928333333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -542.00015312,
"band_gap": 0.2045999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0030658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.811000Z",
"spacegroup": 14
},
{
"id": "mp-558443",
"created_at": "2022-09-04T14:47:02.138741Z",
"structure_string": "Na8 U2 Mo8 O32\n1.0\n-5.727722 5.727722 6.031446\n5.727722 -5.727722 6.031446\n5.727722 5.727722 -6.031446\nNa U Mo O\n8 2 8 32\ndirect\n0.057404 0.164668 0.661141 Na\n0.503528 0.396264 0.338859 Na\n0.246472 0.853736 0.161141 Na\n0.835332 0.496472 0.892736 Na\n0.146264 0.307404 0.392736 Na\n0.603736 0.942596 0.107264 Na\n0.914668 0.753528 0.607264 Na\n0.692596 0.085332 0.838859 Na\n0.500000 0.500000 0.000000 U\n0.250000 0.750000 0.500000 U\n0.155078 0.424723 0.089887 Mo\n0.815191 0.405078 0.230355 Mo\n0.174723 0.584836 0.769645 Mo\n0.415164 0.184809 0.589887 Mo\n0.575277 0.665164 0.730355 Mo\n0.934809 0.844922 0.269645 Mo\n0.334836 0.065191 0.910113 Mo\n0.594922 0.825277 0.410113 Mo\n0.727621 0.192226 0.120094 O\n0.455894 0.283244 0.051637 O\n0.231607 0.404258 0.948363 O\n0.677868 0.642473 0.620094 O\n0.226643 0.638137 0.240052 O\n0.736592 0.476643 0.088506 O\n0.672381 0.868039 0.888636 O\n0.398085 0.986592 0.759948 O\n0.072132 0.607527 0.879906 O\n0.022379 0.057774 0.379906 O\n0.807774 0.927868 0.535395 O\n0.077619 0.381961 0.611364 O\n0.392473 0.272379 0.464605 O\n0.523357 0.611863 0.259948 O\n0.131961 0.020597 0.804342 O\n0.618039 0.229403 0.695658 O\n0.357527 0.977621 0.035395 O\n0.154258 0.705894 0.672650 O\n0.979403 0.783745 0.111364 O\n0.533745 0.922381 0.304342 O\n0.013408 0.773357 0.411494 O\n0.388137 0.648085 0.911494 O\n0.361863 0.601915 0.588506 O\n0.518393 0.845742 0.551637 O\n0.595742 0.544106 0.827350 O\n0.216255 0.327619 0.195658 O\n0.351915 0.263408 0.740052 O\n0.770597 0.466255 0.388636 O\n0.033244 0.481607 0.327350 O\n0.942226 0.322132 0.964605 O\n0.294106 0.966756 0.448363 O\n0.716756 0.768393 0.172650 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Na",
"U",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-U",
"density": 4.069006499014638,
"density_atomic": 0.06317201171045526,
"volume": 791.4897538671349,
"volume_molar": 9.532925415771281,
"formula_full": "Na8 U2 Mo8 O32",
"formula_reduced": "Na4U(MoO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -393.34184125,
"energy_per_atom": -7.866836825,
"energy_above_hull": null,
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"energy_uncorrected": -345.74184125,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.266000Z",
"spacegroup": 88
},
{
"id": "mp-28924",
"created_at": "2022-09-04T14:42:59.981128Z",
"structure_string": "Ga32 B4 Ir16\n1.0\n-4.312346 4.312346 10.641519\n4.312346 -4.312346 10.641519\n4.312346 4.312346 -10.641519\nGa B Ir\n32 4 16\ndirect\n0.151283 0.875387 0.152768 Ga\n0.501484 0.777381 0.152768 Ga\n0.624613 0.348717 0.847232 Ga\n0.098717 0.751484 0.224104 Ga\n0.527381 0.874613 0.775896 Ga\n0.625387 0.972619 0.224104 Ga\n0.748516 0.401283 0.775896 Ga\n0.722619 0.998516 0.847232 Ga\n0.598717 0.374613 0.347232 Ga\n0.248516 0.472619 0.347232 Ga\n0.125387 0.901283 0.652768 Ga\n0.651283 0.498516 0.275896 Ga\n0.251181 0.031824 0.651245 Ga\n0.781824 0.630579 0.280644 Ga\n0.349936 0.501181 0.719356 Ga\n0.998819 0.150064 0.280644 Ga\n0.869421 0.718176 0.719356 Ga\n0.900064 0.119421 0.651245 Ga\n0.468176 0.248819 0.348755 Ga\n0.380579 0.599936 0.348755 Ga\n0.498819 0.218176 0.848755 Ga\n0.968176 0.619421 0.219356 Ga\n0.400064 0.748819 0.780644 Ga\n0.751181 0.099936 0.219356 Ga\n0.880579 0.531824 0.780644 Ga\n0.849936 0.130579 0.848755 Ga\n0.281824 0.001181 0.151245 Ga\n0.369421 0.650064 0.151245 Ga\n0.027381 0.251484 0.652768 Ga\n0.001484 0.848717 0.724104 Ga\n0.124613 0.277381 0.275896 Ga\n0.222619 0.375387 0.724104 Ga\n0.500000 0.000000 0.500000 B\n0.750000 0.750000 0.000000 B\n0.250000 0.250000 0.000000 B\n0.000000 0.500000 0.500000 B\n0.647988 0.647988 0.000000 Ir\n0.397988 0.897988 0.500000 Ir\n0.602012 0.102012 0.500000 Ir\n0.852012 0.852012 0.000000 Ir\n0.102012 0.602012 0.500000 Ir\n0.352012 0.352012 0.000000 Ir\n0.147988 0.147988 0.000000 Ir\n0.897988 0.397988 0.500000 Ir\n0.074280 0.425720 0.000000 Ir\n0.175720 0.675720 0.851441 Ir\n0.824280 0.324280 0.148559 Ir\n0.425720 0.074280 0.000000 Ir\n0.675720 0.824280 0.500000 Ir\n0.574280 0.574280 0.648559 Ir\n0.925720 0.925720 0.351441 Ir\n0.324280 0.175720 0.500000 Ir\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ga",
"B",
"Ir"
],
"chemical_system": "B-Ga-Ir",
"density": 11.222769698976528,
"density_atomic": 0.06569200682781659,
"volume": 791.5727119784251,
"volume_molar": 9.16723517944041,
"formula_full": "Ga32 B4 Ir16",
"formula_reduced": "Ga8BIr4",
"formula_anonymous": "AB4C8",
"energy": -287.99223896,
"energy_per_atom": -5.538312287692308,
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"band_gap": 0.0,
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"total_magnetization": 0.0074566,
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"updated_at": "2021-11-28T01:36:05.110000Z",
"spacegroup": 142
},
{
"id": "mp-1222130",
"created_at": "2022-09-04T14:44:24.801880Z",
"structure_string": "Mn1 Co4 Cu10 Sn5 S20\n1.0\n5.404676 0.000000 0.000000\n0.000000 5.404676 0.000000\n2.702339 2.702339 27.100483\nMn Co Cu Sn S\n1 4 10 5 20\ndirect\n0.450000 0.950000 0.100000 Mn\n0.849999 0.349999 0.300001 Co\n0.250000 0.750000 0.500000 Co\n0.650000 0.150000 0.700000 Co\n0.050001 0.550001 0.899999 Co\n0.950000 0.450000 0.100000 Cu\n0.349957 0.849957 0.300085 Cu\n0.749998 0.249998 0.500004 Cu\n0.150002 0.650002 0.699996 Cu\n0.550043 0.050043 0.899915 Cu\n0.000281 0.000281 0.999438 Cu\n0.399719 0.399719 0.200562 Cu\n0.800002 0.800002 0.399995 Cu\n0.200000 0.200000 0.600000 Cu\n0.599998 0.599998 0.800005 Cu\n0.500488 0.500488 0.999024 Sn\n0.899512 0.899512 0.200976 Sn\n0.299989 0.299989 0.400022 Sn\n0.700000 0.700000 0.600000 Sn\n0.100011 0.100011 0.799978 Sn\n0.183026 0.195210 0.148715 S\n0.594388 0.586648 0.346530 S\n0.994471 0.986781 0.546518 S\n0.394484 0.386793 0.746509 S\n0.793561 0.787031 0.946306 S\n0.668258 0.656074 0.148715 S\n0.059082 0.066823 0.346530 S\n0.459011 0.466701 0.546518 S\n0.859007 0.866697 0.746509 S\n0.260132 0.266663 0.946306 S\n0.204790 0.731742 0.051285 S\n0.612969 0.139868 0.253694 S\n0.013207 0.540993 0.453491 S\n0.413219 0.940989 0.653482 S\n0.813352 0.340918 0.853470 S\n0.743926 0.216974 0.051285 S\n0.133337 0.606439 0.253694 S\n0.533303 0.005516 0.453491 S\n0.933299 0.405529 0.653482 S\n0.333177 0.805612 0.853470 S\n",
"nsites": 40,
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"elements": [
"Mn",
"Co",
"Cu",
"Sn",
"S"
],
"chemical_system": "Co-Cu-Mn-S-Sn",
"density": 4.532978421464418,
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"volume": 791.6192729032969,
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"formula_full": "Mn1 Co4 Cu10 Sn5 S20",
"formula_reduced": "MnCo4Cu10(SnS4)5",
"formula_anonymous": "AB4C5D10E20",
"energy": -204.72139294,
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"updated_at": "2021-11-28T01:36:43.135000Z",
"spacegroup": 82
},
{
"id": "mp-669525",
"created_at": "2022-09-04T14:47:09.748314Z",
"structure_string": "Sb12 Pd32\n1.0\n15.182400 -3.901475 0.000000\n15.182400 3.901475 0.000000\n14.179824 0.000000 6.682766\nSb Pd\n12 32\ndirect\n0.068658 0.068658 0.068658 Sb\n0.568658 0.568658 0.568658 Sb\n0.422903 0.422903 0.422903 Sb\n0.922903 0.922903 0.922903 Sb\n0.792304 0.792304 0.792304 Sb\n0.292304 0.292304 0.292304 Sb\n0.411133 0.822846 0.203366 Sb\n0.822846 0.203366 0.411133 Sb\n0.203366 0.411133 0.822846 Sb\n0.322846 0.911133 0.703366 Sb\n0.911133 0.703366 0.322846 Sb\n0.703366 0.322846 0.911133 Sb\n0.326114 0.611259 0.054351 Pd\n0.611259 0.054351 0.326114 Pd\n0.054351 0.326114 0.611259 Pd\n0.111259 0.826114 0.554351 Pd\n0.826114 0.554351 0.111259 Pd\n0.554351 0.111259 0.826114 Pd\n0.008560 0.008560 0.008560 Pd\n0.508560 0.508560 0.508560 Pd\n0.676625 0.676625 0.676625 Pd\n0.176625 0.176625 0.176625 Pd\n0.726179 0.374997 0.015113 Pd\n0.374997 0.015113 0.726179 Pd\n0.015113 0.726179 0.374997 Pd\n0.874997 0.226179 0.515113 Pd\n0.226179 0.515113 0.874997 Pd\n0.515113 0.874997 0.226179 Pd\n0.394909 0.712967 0.086057 Pd\n0.712967 0.086057 0.394909 Pd\n0.086057 0.394909 0.712967 Pd\n0.212967 0.894909 0.586057 Pd\n0.894909 0.586057 0.212967 Pd\n0.586057 0.212967 0.894909 Pd\n0.365740 0.365740 0.365740 Pd\n0.865740 0.865740 0.865740 Pd\n0.736624 0.736624 0.736624 Pd\n0.236624 0.236624 0.236624 Pd\n0.797994 0.412808 0.095196 Pd\n0.412808 0.095196 0.797994 Pd\n0.095196 0.797994 0.412808 Pd\n0.912808 0.297994 0.595196 Pd\n0.297994 0.595196 0.912808 Pd\n0.595196 0.912808 0.297994 Pd\n",
"nsites": 44,
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"elements": [
"Sb",
"Pd"
],
"chemical_system": "Pd-Sb",
"density": 10.207412645362792,
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"volume": 791.6906351017493,
"volume_molar": 10.83561918853757,
"formula_full": "Sb12 Pd32",
"formula_reduced": "Sb3Pd8",
"formula_anonymous": "A3B8",
"energy": -228.38131138,
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"updated_at": "2021-11-28T01:37:51.014000Z",
"spacegroup": 161
},
{
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"formula_full": "Rb4 Al4 Cl16",
"formula_reduced": "RbAlCl4",
"formula_anonymous": "ABC4",
"energy": -100.917998,
"energy_per_atom": -4.2049165833333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.093998,
"band_gap": 5.2186,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.428000Z",
"spacegroup": 62
},
{
"id": "mp-1078640",
"created_at": "2022-09-04T14:41:24.925300Z",
"structure_string": "K8\n1.0\n-7.238521 7.238521 3.777963\n7.238521 -7.238521 3.777963\n7.238521 7.238521 -3.777963\nK\n8\ndirect\n0.582776 0.298641 0.881416 K\n0.417224 0.701359 0.118584 K\n0.917224 0.798641 0.715865 K\n0.082776 0.201359 0.284135 K\n0.298641 0.417224 0.715865 K\n0.701359 0.582776 0.284135 K\n0.798641 0.082776 0.881416 K\n0.201359 0.917224 0.118584 K\n",
"nsites": 8,
"nelements": 1,
"elements": [
"K"
],
"chemical_system": "K",
"density": 0.655963372566339,
"density_atomic": 0.010103517964627506,
"volume": 791.8034122380009,
"volume_molar": 59.60439503431935,
"formula_full": "K8",
"formula_reduced": "K",
"formula_anonymous": "A",
"energy": -7.55238953,
"energy_per_atom": -0.94404869125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.55238953,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.690000Z",
"spacegroup": 140
}
]
}