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{
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"results": [
{
"id": "mp-1198632",
"created_at": "2022-09-04T14:46:59.780088Z",
"structure_string": "Gd4 Zn34\n1.0\n0.000000 0.000000 -8.697675\n-4.541241 -7.864972 0.000000\n-4.541241 7.864972 0.000000\nGd Zn\n4 34\ndirect\n0.250000 0.000158 0.999842 Gd\n0.750000 0.999842 0.000158 Gd\n0.750000 0.666791 0.333209 Gd\n0.250000 0.333209 0.666791 Gd\n0.098143 0.666663 0.333337 Zn\n0.901857 0.333337 0.666663 Zn\n0.598143 0.333337 0.666663 Zn\n0.401857 0.666663 0.333337 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.250000 0.670770 0.034975 Zn\n0.250000 0.364710 0.330004 Zn\n0.250000 0.965329 0.635730 Zn\n0.250000 0.364270 0.034671 Zn\n0.250000 0.965025 0.329230 Zn\n0.250000 0.669996 0.635290 Zn\n0.750000 0.329230 0.965025 Zn\n0.750000 0.635290 0.669996 Zn\n0.750000 0.034671 0.364270 Zn\n0.750000 0.635730 0.965329 Zn\n0.750000 0.034975 0.670770 Zn\n0.750000 0.330004 0.364710 Zn\n0.982479 0.838048 0.675972 Zn\n0.982616 0.838119 0.161881 Zn\n0.982479 0.324028 0.161952 Zn\n0.017521 0.161952 0.324028 Zn\n0.017384 0.161881 0.838119 Zn\n0.017521 0.675972 0.838048 Zn\n0.482479 0.161952 0.324028 Zn\n0.482616 0.161881 0.838119 Zn\n0.482479 0.675972 0.838048 Zn\n0.517521 0.838048 0.675972 Zn\n0.517384 0.838119 0.161881 Zn\n0.517521 0.324028 0.161952 Zn\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Gd",
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],
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"density": 7.6248561991877235,
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"formula_full": "Gd4 Zn34",
"formula_reduced": "Gd2Zn17",
"formula_anonymous": "A2B17",
"energy": -108.47362898,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:47.150000Z",
"spacegroup": 194
},
{
"id": "mp-561412",
"created_at": "2022-09-04T14:46:59.782958Z",
"structure_string": "Ca3 C3 O9\n1.0\n2.505038 4.374337 0.000000\n-2.505038 4.374337 0.000000\n0.000000 0.113520 8.743841\nCa C O\n3 3 9\ndirect\n0.346799 0.323097 0.334487 Ca\n0.016797 0.983203 0.000000 Ca\n0.676903 0.653201 0.665513 Ca\n0.689362 0.650621 0.169164 C\n0.349379 0.310638 0.830836 C\n0.008698 0.991302 0.500000 C\n0.609142 0.051318 0.834051 O\n0.092197 0.309849 0.826331 O\n0.347706 0.569202 0.832542 O\n0.430798 0.652294 0.167458 O\n0.009424 0.733259 0.499902 O\n0.266741 0.990576 0.500098 O\n0.690151 0.907803 0.173669 O\n0.948682 0.390858 0.165949 O\n0.749220 0.250780 0.500000 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ca",
"C",
"O"
],
"chemical_system": "C-Ca-O",
"density": 2.601889128148362,
"density_atomic": 0.07827669044119644,
"volume": 191.62792800071696,
"volume_molar": 7.69340237311642,
"formula_full": "Ca3 C3 O9",
"formula_reduced": "CaCO3",
"formula_anonymous": "ABC3",
"energy": -118.4466022,
"energy_per_atom": -7.8964401466666665,
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"band_gap": 4.9726,
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"updated_at": "2021-11-28T01:37:50.415000Z",
"spacegroup": 5
},
{
"id": "mp-1176910",
"created_at": "2022-09-04T14:46:59.830426Z",
"structure_string": "Li14 Mn8 P16 O56\n1.0\n-9.891790 0.000000 0.000000\n0.096279 9.913171 0.000000\n-0.024552 -2.543214 -11.077312\nLi Mn P O\n14 8 16 56\ndirect\n0.279476 0.112115 0.446138 Li\n0.586727 0.179257 0.550143 Li\n0.890009 0.086934 0.027414 Li\n0.095324 0.342118 0.958576 Li\n0.392745 0.413558 0.972817 Li\n0.067644 0.338162 0.460153 Li\n0.220608 0.611730 0.448889 Li\n0.919526 0.663280 0.543515 Li\n0.607508 0.586586 0.031237 Li\n0.413310 0.852791 0.958416 Li\n0.909319 0.653941 0.042418 Li\n0.106216 0.914534 0.971617 Li\n0.423365 0.829540 0.455945 Li\n0.720091 0.887894 0.551942 Li\n0.076523 0.201616 0.671193 Mn\n0.784211 0.259723 0.824224 Mn\n0.288897 0.241861 0.175537 Mn\n0.581836 0.296434 0.324513 Mn\n0.422126 0.702825 0.677557 Mn\n0.715646 0.757052 0.825807 Mn\n0.215765 0.747314 0.178103 Mn\n0.919025 0.796996 0.324192 Mn\n0.548352 0.028458 0.757523 P\n0.293850 0.120357 0.890773 P\n0.067174 0.060331 0.243745 P\n0.848400 0.123084 0.425483 P\n0.351307 0.376740 0.572474 P\n0.568167 0.440275 0.758052 P\n0.951494 0.524533 0.758978 P\n0.792915 0.380470 0.110250 P\n0.204689 0.618167 0.893204 P\n0.049344 0.473646 0.237956 P\n0.432572 0.559740 0.244326 P\n0.646947 0.619275 0.422414 P\n0.149758 0.876469 0.573040 P\n0.931796 0.941263 0.755565 P\n0.705833 0.881865 0.108742 P\n0.457052 0.978007 0.243372 P\n0.578882 0.020564 0.625144 O\n0.162297 0.023329 0.553503 O\n0.912633 0.087909 0.732637 O\n0.650956 0.116811 0.845032 O\n0.403294 0.101289 0.780230 O\n0.169433 0.178803 0.840329 O\n0.353196 0.228569 0.997684 O\n0.730930 0.017606 0.076655 O\n0.919784 0.112769 0.294581 O\n0.064439 0.063928 0.111071 O\n0.469080 0.132438 0.228720 O\n0.707126 0.182089 0.411624 O\n0.173364 0.164921 0.311899 O\n0.939905 0.216576 0.516774 O\n0.437549 0.275018 0.481220 O\n0.671593 0.328513 0.697634 O\n0.210712 0.311991 0.579991 O\n0.957083 0.373409 0.786140 O\n0.421117 0.385417 0.703054 O\n0.560661 0.442488 0.891304 O\n0.224226 0.480219 0.926058 O\n0.860238 0.276648 0.000034 O\n0.671209 0.322220 0.162792 O\n0.902330 0.401441 0.220003 O\n0.418175 0.413935 0.271865 O\n0.141496 0.384222 0.143415 O\n0.921333 0.523301 0.629813 O\n0.647956 0.467704 0.432671 O\n0.341411 0.523778 0.553589 O\n0.086532 0.476838 0.368131 O\n0.862879 0.613240 0.857117 O\n0.590702 0.582746 0.728025 O\n0.102954 0.589495 0.778443 O\n0.329894 0.683531 0.848571 O\n0.134060 0.723139 0.997733 O\n0.776343 0.518380 0.075863 O\n0.432338 0.563199 0.112076 O\n0.579495 0.620639 0.292987 O\n0.036516 0.621210 0.212424 O\n0.789172 0.680401 0.418425 O\n0.327382 0.662307 0.314078 O\n0.563571 0.719202 0.517448 O\n0.062451 0.774931 0.481719 O\n0.826796 0.836806 0.685731 O\n0.288701 0.811083 0.581470 O\n0.535699 0.882959 0.788122 O\n0.935019 0.935258 0.887456 O\n0.079376 0.887970 0.703873 O\n0.275263 0.980311 0.921142 O\n0.632082 0.776521 0.004579 O\n0.826334 0.811823 0.154877 O\n0.602491 0.907942 0.225129 O\n0.364057 0.896318 0.143825 O\n0.087098 0.915078 0.269090 O\n0.834322 0.975040 0.444285 O\n0.413905 0.973098 0.370561 O\n",
"nsites": 94,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.947711137301786,
"density_atomic": 0.08653782585787456,
"volume": 1086.230201280778,
"volume_molar": 6.958969329655295,
"formula_full": "Li14 Mn8 P16 O56",
"formula_reduced": "Li7Mn4(P2O7)4",
"formula_anonymous": "A4B7C8D28",
"energy": -711.75227668,
"energy_per_atom": -7.571832730638298,
"energy_above_hull": null,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.287000Z",
"spacegroup": 1
},
{
"id": "mp-1236276",
"created_at": "2022-09-04T14:46:59.754419Z",
"structure_string": "Li1 Co5 Sb1 O8\n1.0\n5.508697 0.118522 3.057609\n1.944152 5.122720 3.057648\n0.000022 0.000057 6.115168\nLi Co Sb O\n1 5 1 8\ndirect\n0.144077 0.039288 0.658367 Li\n0.113611 0.139895 0.123257 Co\n0.492949 0.506835 0.506895 Co\n0.492950 0.506837 0.993315 Co\n0.564471 0.046916 0.444291 Co\n0.868427 0.809823 0.910858 Co\n0.994046 0.518158 0.493893 Sb\n0.244797 0.258021 0.280914 O\n0.224007 0.730694 0.272645 O\n0.244788 0.258034 0.716278 O\n0.728122 0.306121 0.232879 O\n0.250940 0.693481 0.777785 O\n0.778326 0.280015 0.720830 O\n0.736542 0.749814 0.288148 O\n0.736529 0.749819 0.725479 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb",
"density": 5.349231140024564,
"density_atomic": 0.08763882713064858,
"volume": 171.15701443195468,
"volume_molar": 6.871544219803884,
"formula_full": "Li1 Co5 Sb1 O8",
"formula_reduced": "LiCo5SbO8",
"formula_anonymous": "ABC5D8",
"energy": -102.04991165,
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"updated_at": "2021-11-28T01:37:44.769000Z",
"spacegroup": 8
},
{
"id": "mp-1184985",
"created_at": "2022-09-04T14:46:59.760654Z",
"structure_string": "Li2 In1 Pb1\n1.0\n0.000000 3.468790 3.468790\n3.468790 0.000000 3.468790\n3.468790 3.468790 0.000000\nLi In Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"In",
"Pb"
],
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"density": 6.681824738507648,
"density_atomic": 0.04791770065239529,
"volume": 83.47645954501887,
"volume_molar": 12.56767473816373,
"formula_full": "Li2 In1 Pb1",
"formula_reduced": "Li2InPb",
"formula_anonymous": "ABC2",
"energy": -11.32750288,
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"updated_at": "2021-11-28T01:37:47.214000Z",
"spacegroup": 225
},
{
"id": "mp-1215190",
"created_at": "2022-09-04T14:46:59.765319Z",
"structure_string": "Zr1 Ti1 S6\n1.0\n0.000000 -3.545112 0.000000\n-5.126411 0.000000 0.060001\n-1.123659 0.000000 -9.100281\nZr Ti S\n1 1 6\ndirect\n0.250000 0.722776 0.647607 Zr\n0.750000 0.278933 0.347923 Ti\n0.750000 0.481208 0.822902 S\n0.250000 0.509842 0.187349 S\n0.750000 0.884067 0.827175 S\n0.250000 0.115112 0.184402 S\n0.750000 0.764844 0.440142 S\n0.250000 0.243218 0.542500 S\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.323398106193182,
"density_atomic": 0.04830194479666508,
"volume": 165.6248011064007,
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"formula_full": "Zr1 Ti1 S6",
"formula_reduced": "ZrTiS6",
"formula_anonymous": "ABC6",
"energy": -52.78114495,
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"spacegroup": 6
},
{
"id": "mp-1194660",
"created_at": "2022-09-04T14:46:59.077419Z",
"structure_string": "K22 Cd4 Sb10\n1.0\n10.050016 0.000000 0.000000\n-3.675074 11.572811 0.000000\n-1.625428 -3.713329 12.345209\nK Cd Sb\n22 4 10\ndirect\n0.857832 0.574041 0.962889 K\n0.142168 0.425959 0.037111 K\n0.304885 0.893853 0.776314 K\n0.695115 0.106147 0.223686 K\n0.633374 0.166255 0.530774 K\n0.366626 0.833745 0.469226 K\n0.634786 0.673945 0.560567 K\n0.365214 0.326055 0.439433 K\n0.203370 0.557715 0.571293 K\n0.796630 0.442285 0.428707 K\n0.049766 0.705845 0.269193 K\n0.950234 0.294155 0.730807 K\n0.202594 0.078906 0.570566 K\n0.797406 0.921094 0.429434 K\n0.876245 0.094735 0.983044 K\n0.123755 0.905265 0.016956 K\n0.586751 0.227086 0.863952 K\n0.413249 0.772914 0.136048 K\n0.392441 0.247497 0.140640 K\n0.607559 0.752503 0.859360 K\n0.349544 0.411879 0.790194 K\n0.650456 0.588121 0.209806 K\n0.946210 0.958735 0.718629 Cd\n0.053790 0.041265 0.281371 Cd\n0.946140 0.624168 0.715224 Cd\n0.053860 0.375832 0.284776 Cd\n0.000960 0.765210 0.555348 Sb\n0.999040 0.234790 0.444652 Sb\n0.660850 0.456281 0.692329 Sb\n0.339150 0.543719 0.307671 Sb\n0.662936 0.973041 0.699761 Sb\n0.337064 0.026959 0.300239 Sb\n0.191961 0.147855 0.865563 Sb\n0.808039 0.852145 0.134437 Sb\n0.189711 0.631353 0.865030 Sb\n0.810289 0.368647 0.134970 Sb\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Cd",
"Sb"
],
"chemical_system": "Cd-K-Sb",
"density": 2.922941693727835,
"density_atomic": 0.025072546201448314,
"volume": 1435.833429550943,
"volume_molar": 24.018863946303675,
"formula_full": "K22 Cd4 Sb10",
"formula_reduced": "K11Cd2Sb5",
"formula_anonymous": "A2B5C11",
"energy": -86.89304468,
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"total_magnetization": 4.49e-05,
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"updated_at": "2021-11-28T01:37:42.427000Z",
"spacegroup": 2
},
{
"id": "mp-1983740",
"created_at": "2022-09-04T14:46:59.779429Z",
"structure_string": "Co4 Sb4 P8 O32\n1.0\n0.240960 0.015076 4.932619\n10.028094 6.420796 0.516979\n-10.060436 6.479134 -0.477255\nCo Sb P O\n4 4 8 32\ndirect\n0.426949 0.016124 0.798775 Co\n0.573060 0.984001 0.201283 Co\n0.398194 0.475672 0.255991 Co\n0.601744 0.524816 0.744339 Co\n0.916939 0.282246 0.983358 Sb\n0.965303 0.771520 0.478973 Sb\n0.083450 0.717838 0.016746 Sb\n0.034429 0.228429 0.520995 Sb\n0.387445 0.179586 0.082737 P\n0.422266 0.673787 0.565598 P\n0.613055 0.820577 0.917358 P\n0.577528 0.326038 0.434332 P\n0.850593 0.598022 0.186866 P\n0.880468 0.061275 0.659827 P\n0.149291 0.401973 0.813043 P\n0.119409 0.938664 0.340158 P\n0.591614 0.404650 0.364969 O\n0.640168 0.890540 0.838646 O\n0.408126 0.595186 0.634971 O\n0.360007 0.109613 0.161421 O\n0.687269 0.190021 0.065189 O\n0.724077 0.693044 0.552879 O\n0.313303 0.809961 0.934897 O\n0.275692 0.306828 0.447066 O\n0.159923 0.577791 0.186229 O\n0.186138 0.051331 0.677791 O\n0.839930 0.422239 0.813665 O\n0.813734 0.948515 0.322150 O\n0.252000 0.336970 0.896553 O\n0.201045 0.849955 0.406713 O\n0.747887 0.663086 0.103414 O\n0.798821 0.149920 0.593225 O\n0.221555 0.122116 0.953493 O\n0.254156 0.621414 0.434943 O\n0.222413 0.311074 0.135173 O\n0.243883 0.800716 0.622597 O\n0.778236 0.689126 0.864852 O\n0.755816 0.199071 0.377329 O\n0.778894 0.878039 0.046596 O\n0.745697 0.378405 0.564961 O\n0.752751 0.684827 0.324614 O\n0.729394 0.109278 0.779815 O\n0.713426 0.474990 0.154542 O\n0.760301 0.930875 0.572916 O\n0.247054 0.315062 0.675340 O\n0.270567 0.890740 0.220185 O\n0.286531 0.525001 0.845385 O\n0.239474 0.069046 0.427101 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Sb",
"P",
"O"
],
"chemical_system": "Co-O-P-Sb",
"density": 3.8612898855605913,
"density_atomic": 0.07528649012794464,
"volume": 637.5645871978761,
"volume_molar": 7.998966016035216,
"formula_full": "Co4 Sb4 P8 O32",
"formula_reduced": "CoSb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -353.97412404,
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"structure_string": "Er12 Mn5 C15\n1.0\n0.000000 0.000000 -4.976397\n-5.188665 -8.987032 0.000000\n-5.188665 8.987032 0.000000\nEr Mn C\n12 5 15\ndirect\n0.500000 0.206906 0.206906 Er\n0.500000 0.000000 0.793094 Er\n0.500000 0.793094 0.000000 Er\n0.000000 0.730190 0.185252 Er\n0.000000 0.455062 0.269810 Er\n0.000000 0.544938 0.814748 Er\n0.000000 0.814748 0.544938 Er\n0.000000 0.185252 0.730190 Er\n0.000000 0.269810 0.455062 Er\n0.500000 0.571809 0.571809 Er\n0.500000 0.000000 0.428191 Er\n0.500000 0.428191 0.000000 Er\n0.000000 0.847194 0.847194 Mn\n0.000000 0.000000 0.152806 Mn\n0.000000 0.152806 0.000000 Mn\n0.500000 0.666667 0.333333 Mn\n0.500000 0.333333 0.666667 Mn\n0.000000 0.675498 0.675498 C\n0.000000 0.000000 0.324502 C\n0.000000 0.324502 0.000000 C\n0.000000 0.202974 0.202974 C\n0.000000 0.000000 0.797026 C\n0.000000 0.797026 0.000000 C\n0.000000 0.544781 0.544781 C\n0.000000 0.000000 0.455219 C\n0.000000 0.455219 0.000000 C\n0.500000 0.715643 0.191417 C\n0.500000 0.475774 0.284357 C\n0.500000 0.524226 0.808583 C\n0.500000 0.808583 0.524226 C\n0.500000 0.191417 0.715643 C\n0.500000 0.284357 0.475774 C\n",
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}