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"results": [
{
"id": "mp-686109",
"created_at": "2022-09-04T14:39:42.178936Z",
"structure_string": "Cu69 Sb24 S78\n1.0\n8.476234 0.004389 -3.006104\n-4.230976 7.347652 -2.996654\n-0.111651 -0.124022 53.793980\nCu Sb S\n69 24 78\ndirect\n0.999911 0.781047 0.963506 Cu\n0.219039 0.000051 0.869854 Cu\n0.250026 0.749981 0.916655 Cu\n0.249986 0.500015 0.958326 Cu\n0.219066 0.219093 0.833356 Cu\n0.218966 -0.000016 0.703159 Cu\n0.500006 0.750108 0.875017 Cu\n0.250057 0.749965 0.749992 Cu\n0.500080 0.250044 0.958334 Cu\n0.250125 0.500149 0.791673 Cu\n0.219036 0.218995 0.666677 Cu\n0.999098 0.778723 0.463472 Cu\n0.218686 0.999831 0.536441 Cu\n0.749975 0.249940 0.916653 Cu\n0.499961 0.749977 0.708329 Cu\n0.250077 0.750100 0.583320 Cu\n0.750095 0.500025 0.875015 Cu\n0.250094 0.500107 0.625002 Cu\n0.500065 0.250050 0.791666 Cu\n0.781097 0.781110 0.833338 Cu\n0.781096 0.000002 0.796844 Cu\n0.781019 0.000007 0.963526 Cu\n0.218856 0.999882 0.369818 Cu\n0.000018 0.781140 0.796848 Cu\n0.999151 0.778813 0.296820 Cu\n0.218899 0.218056 0.499644 Cu\n0.750001 0.250013 0.749999 Cu\n0.500135 0.750033 0.541369 Cu\n0.249693 0.748126 0.416634 Cu\n0.499982 0.250003 0.624997 Cu\n0.750030 0.500082 0.708336 Cu\n0.000066 0.219039 0.869853 Cu\n0.781035 0.781073 0.666660 Cu\n0.999982 0.781037 0.630175 Cu\n0.219009 0.218142 0.332989 Cu\n0.218790 0.999810 0.203135 Cu\n0.999013 0.778897 0.130127 Cu\n0.750048 0.249898 0.583302 Cu\n0.500297 0.750021 0.374732 Cu\n0.749763 0.499773 0.541618 Cu\n0.249682 0.748089 0.249957 Cu\n0.498439 0.249945 0.458374 Cu\n0.781036 0.000039 0.630159 Cu\n-0.000028 0.218934 0.703162 Cu\n0.779722 0.781782 0.500133 Cu\n0.218895 0.218047 0.166291 Cu\n0.219151 0.000253 0.036550 Cu\n0.500166 0.749961 0.208042 Cu\n0.751579 0.251775 0.416914 Cu\n0.498420 0.250084 0.291704 Cu\n0.249685 0.748047 0.083339 Cu\n0.749962 0.499912 0.375002 Cu\n0.780952 0.999848 0.463487 Cu\n0.779770 0.781804 0.333473 Cu\n0.781054 0.999980 0.296846 Cu\n0.000058 0.218949 0.536464 Cu\n0.219137 0.219050 0.000003 Cu\n0.500066 0.749946 0.041702 Cu\n0.751560 0.251847 0.250259 Cu\n0.749953 0.499892 0.208319 Cu\n0.498285 0.250005 0.125049 Cu\n0.002087 0.221164 0.370061 Cu\n0.781045 0.999791 0.130158 Cu\n0.779701 0.781851 0.166805 Cu\n0.751783 0.252198 0.083686 Cu\n0.750353 0.500223 0.041735 Cu\n0.002031 0.221083 0.203375 Cu\n0.781191 0.781228 0.000023 Cu\n0.002108 0.221066 0.036756 Cu\n0.999856 0.999871 0.743300 Sb\n0.999842 0.999860 0.909913 Sb\n0.459629 0.999899 0.833324 Sb\n0.540401 0.540372 0.923415 Sb\n0.999873 0.459833 0.666673 Sb\n0.459886 0.999897 0.666670 Sb\n0.999677 0.999859 0.576562 Sb\n0.540162 0.540144 0.756706 Sb\n0.999821 0.460204 0.499148 Sb\n0.459995 0.994537 0.499987 Sb\n0.005044 0.005105 0.244114 Sb\n0.999963 0.459709 0.833332 Sb\n0.005046 0.005055 0.410803 Sb\n0.000003 0.459798 0.332502 Sb\n0.540188 0.540200 0.590024 Sb\n0.459701 0.994712 0.333315 Sb\n0.005116 0.005147 0.077488 Sb\n0.000006 0.459738 0.165832 Sb\n0.534870 0.539980 0.423370 Sb\n0.459651 0.994670 0.166670 Sb\n0.000070 0.459207 0.000027 Sb\n0.535056 0.540168 0.256743 Sb\n0.535194 0.540348 0.090089 Sb\n0.459361 0.000085 0.000009 Sb\n0.000171 0.749659 0.920144 S\n0.000159 0.520882 0.958263 S\n0.250584 0.250471 0.961901 S\n0.000139 0.521167 0.791664 S\n0.000180 0.750028 0.753535 S\n0.250437 0.771236 0.875056 S\n0.228719 0.479339 0.913209 S\n0.479269 0.228792 0.913207 S\n0.250238 0.250295 0.795235 S\n0.479038 0.479057 0.871421 S\n0.000054 0.521132 0.625004 S\n0.250293 0.771317 0.708395 S\n0.228841 0.479231 0.746532 S\n0.521036 0.000051 0.791649 S\n0.520892 0.749603 0.833341 S\n0.520796 0.000079 0.958255 S\n0.999913 0.000176 0.500071 S\n0.478945 0.478938 0.704803 S\n0.479101 0.228830 0.746516 S\n0.250162 0.250202 0.628591 S\n0.250406 0.771491 0.541814 S\n0.228812 0.479050 0.579833 S\n0.749591 0.000073 0.920132 S\n0.749619 0.520905 0.833331 S\n0.521078 0.749838 0.666683 S\n0.771327 0.250528 0.875082 S\n0.999897 0.999854 0.833333 S\n0.479088 0.228925 0.579831 S\n0.478837 0.479060 0.538168 S\n0.248521 0.248024 0.461579 S\n0.999214 0.748209 0.253337 S\n0.999542 0.520907 0.291912 S\n0.250642 0.771847 0.375117 S\n0.749995 0.000086 0.753535 S\n0.230739 0.479112 0.413100 S\n0.749910 0.521140 0.666677 S\n0.521310 0.000293 0.458243 S\n0.771379 0.250242 0.708370 S\n0.521208 0.000077 0.625011 S\n0.521420 0.752119 0.500039 S\n0.999913 -0.000065 0.666676 S\n0.248663 0.248142 0.294920 S\n0.479117 0.228356 0.413109 S\n0.000153 0.750151 0.586885 S\n0.479952 0.479132 0.371348 S\n0.999274 0.747447 0.086605 S\n0.999317 0.520587 0.125147 S\n0.250756 0.771865 0.208482 S\n0.750082 0.000265 0.586960 S\n0.230601 0.479267 0.246467 S\n0.749133 0.520878 0.500094 S\n0.772045 0.251797 0.541775 S\n0.521449 0.752039 0.333411 S\n0.479800 0.478978 0.204622 S\n0.999196 0.748427 0.420018 S\n0.249200 0.248363 0.128255 S\n0.999336 0.520752 0.458571 S\n0.479162 0.228232 0.246484 S\n0.250469 0.771462 0.041687 S\n0.749224 0.999848 0.420146 S\n0.230607 0.479425 0.079777 S\n0.749114 0.520995 0.333465 S\n0.521176 0.000318 0.291579 S\n0.771811 0.251814 0.375140 S\n0.521265 0.751714 0.166721 S\n0.999973 -0.000004 0.333346 S\n0.999817 0.999550 0.999905 S\n0.479850 0.478927 0.037933 S\n0.479259 0.227992 0.079821 S\n0.749130 0.999759 0.253484 S\n0.748734 0.520836 0.166786 S\n0.520894 0.000293 0.124820 S\n0.520644 0.749435 0.000019 S\n0.771908 0.251974 0.208473 S\n0.999810 0.999785 0.166677 S\n0.748614 0.999611 0.086676 S\n0.749596 0.520793 0.000007 S\n0.770877 0.250262 0.041736 S\n",
"nsites": 171,
"nelements": 3,
"elements": [
"Cu",
"Sb",
"S"
],
"chemical_system": "Cu-S-Sb",
"density": 4.870204794395506,
"density_atomic": 0.051134555856270435,
"volume": 3344.118221749078,
"volume_molar": 11.777047163423298,
"formula_full": "Cu69 Sb24 S78",
"formula_reduced": "Cu23(Sb4S13)2",
"formula_anonymous": "A8B23C26",
"energy": -779.1071137800001,
"energy_per_atom": -4.556181951929825,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -739.8731137799999,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.911284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.657000Z",
"spacegroup": 1
},
{
"id": "mp-778284",
"created_at": "2022-09-04T14:39:42.191713Z",
"structure_string": "Li4 V3 Co2 Sn3 O16\n1.0\n6.090651 0.000000 0.000000\n-3.019853 5.340140 0.000000\n-0.042888 -0.034695 9.836725\nLi V Co Sn O\n4 3 2 3 16\ndirect\n0.633202 0.319640 0.892232 Li\n0.038292 0.016699 0.992584 Li\n0.007646 0.998129 0.500597 Li\n0.326078 0.657590 0.396322 Li\n0.342692 0.166565 0.217900 V\n0.127110 0.775206 0.734498 V\n0.189361 0.322824 0.699466 V\n0.679916 0.350765 0.495140 Co\n0.342201 0.669935 0.996046 Co\n0.836874 0.170229 0.212679 Sn\n0.834062 0.663222 0.213175 Sn\n0.654365 0.842842 0.714934 Sn\n0.854014 0.172795 0.601639 O\n0.968773 0.478287 0.338364 O\n0.658434 0.329256 0.098797 O\n0.012748 0.004255 0.318010 O\n0.012009 0.005102 0.809109 O\n0.848261 0.690111 0.603842 O\n0.500207 0.033341 0.329150 O\n0.514731 0.479240 0.333929 O\n0.699364 0.853442 0.091724 O\n0.329503 0.191720 0.598086 O\n0.461741 0.513424 0.833093 O\n0.453728 0.963055 0.832549 O\n0.306944 0.658781 0.608070 O\n0.185763 0.317683 0.107532 O\n0.008062 0.507847 0.834110 O\n0.173920 0.847716 0.104268 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"V",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-O-Sn-V",
"density": 4.726047371305954,
"density_atomic": 0.08751674235652737,
"volume": 319.9387825238406,
"volume_molar": 6.8811299390771286,
"formula_full": "Li4 V3 Co2 Sn3 O16",
"formula_reduced": "Li4V3Co2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -200.1462849,
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"energy_uncorrected": -180.7782849,
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"updated_at": "2021-11-28T01:34:27.756000Z",
"spacegroup": 1
},
{
"id": "mp-1176192",
"created_at": "2022-09-04T14:39:42.250249Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.988400 0.000000 0.000000\n0.393363 9.895809 0.000000\n0.383763 2.037627 9.791851\nLi Mn Co O\n9 2 5 16\ndirect\n0.006361 0.249685 0.128349 Li\n0.511264 0.752594 0.128755 Li\n0.499946 0.251668 0.375759 Li\n0.003769 0.748356 0.376174 Li\n0.007481 0.252504 0.622213 Li\n0.500815 0.738343 0.630994 Li\n0.490461 0.256020 0.867260 Li\n0.986179 0.745267 0.867349 Li\n0.015324 0.510502 0.749791 Li\n0.009710 0.000992 0.998591 Mn\n0.489623 0.500500 0.994426 Mn\n0.509184 0.998851 0.253096 Co\n0.986868 0.496017 0.252089 Co\n0.992268 0.999901 0.501551 Co\n0.510284 0.499253 0.509307 Co\n0.484359 0.000923 0.747741 Co\n0.547614 0.117321 0.071079 O\n0.973781 0.603867 0.065177 O\n0.993023 0.115065 0.320022 O\n0.528998 0.606741 0.320962 O\n0.478527 0.112568 0.567577 O\n0.043187 0.614461 0.554330 O\n0.026886 0.118501 0.813997 O\n0.502268 0.618535 0.827232 O\n0.460226 0.386995 0.185568 O\n0.023529 0.882328 0.182618 O\n0.972699 0.388818 0.432444 O\n0.510164 0.884391 0.431455 O\n0.502397 0.384543 0.666553 O\n0.952979 0.886336 0.682825 O\n0.010896 0.391571 0.946149 O\n0.468930 0.886580 0.928569 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.146039605034774,
"density_atomic": 0.11050836410322411,
"volume": 289.5708416252485,
"volume_molar": 5.449488650809105,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.84931539,
"energy_per_atom": -6.4952911059375,
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"updated_at": "2021-11-28T01:34:39.166000Z",
"spacegroup": 1
},
{
"id": "mp-778861",
"created_at": "2022-09-04T14:39:43.644607Z",
"structure_string": "Li4 V8 O4 F20\n1.0\n5.224399 0.000000 0.000000\n2.585847 4.881728 0.000000\n2.182007 0.697914 17.173011\nLi V O F\n4 8 4 20\ndirect\n0.503692 0.666470 0.312831 Li\n0.622907 0.794082 0.919598 Li\n0.746089 0.922744 0.562037 Li\n0.274814 0.409222 0.056810 Li\n0.655712 0.603074 0.128211 V\n0.730897 0.769362 0.743444 V\n0.136217 0.121680 0.629385 V\n0.240464 0.255661 0.244004 V\n0.896893 0.861867 0.377704 V\n0.018692 0.978485 0.997730 V\n0.366766 0.404587 0.874532 V\n0.480046 0.511649 0.496045 V\n0.508636 0.918199 0.659944 O\n0.033217 0.407431 0.156086 O\n0.267310 0.661321 0.409433 O\n0.302509 0.685112 0.941176 O\n0.237309 0.799238 0.091426 F\n0.162542 0.814070 0.565254 F\n0.688732 0.297060 0.064388 F\n0.553952 0.937728 0.181050 F\n0.525121 0.539781 0.784658 F\n0.741041 0.318888 0.583543 F\n0.079071 0.000202 0.281523 F\n0.787909 0.758216 0.025002 F\n0.707012 0.731195 0.475080 F\n0.922527 0.556383 0.314025 F\n0.040149 0.453135 0.683643 F\n0.950722 0.600106 0.844506 F\n0.317139 0.259455 0.533781 F\n0.497979 0.057498 0.332859 F\n0.243098 0.207058 0.972822 F\n0.943741 0.980973 0.720258 F\n0.475310 0.468074 0.226512 F\n0.453159 0.054256 0.826533 F\n0.790553 0.195400 0.432038 F\n0.773252 0.162691 0.913104 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.3335799256484875,
"density_atomic": 0.0821951395734356,
"volume": 437.9821019445623,
"volume_molar": 7.326638522974511,
"formula_full": "Li4 V8 O4 F20",
"formula_reduced": "LiV2OF5",
"formula_anonymous": "ABC2D5",
"energy": -247.85364624,
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"updated_at": "2021-11-28T01:34:28.248000Z",
"spacegroup": 1
},
{
"id": "mp-1233878",
"created_at": "2022-09-04T14:39:43.813142Z",
"structure_string": "Mg1 Sc4 Fe4 O12\n1.0\n5.344454 -0.273776 -0.004662\n-0.284692 5.592080 0.002037\n-0.006041 0.002884 7.835585\nMg Sc Fe O\n1 4 4 12\ndirect\n0.055690 0.729413 0.254134 Mg\n0.987521 0.934697 0.749984 Sc\n0.456299 0.420738 0.749770 Sc\n0.524029 0.555324 0.250682 Sc\n0.866944 0.136798 0.249271 Sc\n0.992925 0.460972 0.962718 Fe\n0.991591 0.456874 0.540564 Fe\n0.483043 0.980748 0.990456 Fe\n0.484722 0.980231 0.509711 Fe\n0.151669 0.409192 0.247762 O\n0.201009 0.160145 0.583469 O\n0.200784 0.162060 0.915220 O\n0.320053 0.662140 0.567590 O\n0.319791 0.665764 0.926269 O\n0.380874 0.908358 0.249243 O\n0.648421 0.072902 0.750023 O\n0.666358 0.312236 0.076786 O\n0.667698 0.312059 0.423082 O\n0.810130 0.830021 0.082023 O\n0.808690 0.832354 0.420972 O\n0.819260 0.579473 0.750274 O\n",
"nsites": 21,
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"elements": [
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"Fe",
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],
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"volume": 233.56820532066857,
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"formula_full": "Mg1 Sc4 Fe4 O12",
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"updated_at": "2021-11-28T01:34:37.776000Z",
"spacegroup": 1
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{
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{
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"id": "mp-764856",
"created_at": "2022-09-04T14:39:42.459103Z",
"structure_string": "Li6 Mn1 V3 P6 O24\n1.0\n6.375945 0.000000 0.000000\n-2.363014 8.263951 0.000000\n-2.390917 -1.367100 8.219323\nLi Mn V P O\n6 1 3 6 24\ndirect\n0.251569 0.995047 0.004337 Li\n0.751453 0.715280 0.290175 Li\n0.500850 0.499373 0.500434 Li\n0.998237 0.497479 0.499834 Li\n0.247336 0.287741 0.709892 Li\n0.747558 0.008234 0.997231 Li\n0.634073 0.059790 0.373812 Mn\n0.358805 0.941873 0.621423 V\n0.862822 0.621220 0.943262 V\n0.139179 0.381025 0.056549 V\n0.250616 0.714190 0.287355 P\n0.863293 0.859591 0.663990 P\n0.364692 0.661233 0.861707 P\n0.634094 0.339460 0.132407 P\n0.135989 0.138362 0.339653 P\n0.748842 0.285003 0.714091 P\n0.088372 0.986234 0.658257 O\n0.672098 0.945153 0.615161 O\n0.034522 0.742517 0.172091 O\n0.472944 0.827794 0.262595 O\n0.393401 0.844945 0.841598 O\n0.231291 0.735561 0.461805 O\n0.906185 0.838918 0.848384 O\n0.794557 0.702042 0.544886 O\n0.177525 0.602493 0.951249 O\n0.594319 0.661211 0.986013 O\n0.266779 0.536953 0.262256 O\n0.294579 0.543044 0.704302 O\n0.703226 0.452101 0.293517 O\n0.732311 0.462230 0.737764 O\n0.406527 0.346481 0.010591 O\n0.825071 0.402547 0.047499 O\n0.204010 0.296999 0.457455 O\n0.112473 0.160537 0.158246 O\n0.771104 0.262481 0.539228 O\n0.602378 0.153795 0.142019 O\n0.530764 0.172128 0.740957 O\n0.965451 0.257706 0.830501 O\n0.325528 0.048777 0.401162 O\n0.905176 0.012453 0.336312 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.141160755622716,
"density_atomic": 0.09236164265662473,
"volume": 433.08021435596413,
"volume_molar": 6.520175028056472,
"formula_full": "Li6 Mn1 V3 P6 O24",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -305.02934636,
"energy_per_atom": -7.625733659,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.77334636,
"band_gap": 0.2793999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.852000Z",
"spacegroup": 1
}
]
}