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{
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"results": [
{
"id": "mp-1521220",
"created_at": "2022-09-04T14:43:19.736957Z",
"structure_string": "Ba4 Ca4 Ce4 Sn4 O24\n1.0\n8.494826 0.000000 0.000000\n0.000000 8.483527 0.000000\n0.000000 0.000000 8.478104\nBa Ca Ce Sn O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.000000 0.500000 -0.000000 Ba\n-0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n-0.000000 -0.000000 0.500000 Ca\n0.748778 0.749334 0.744747 Ce\n0.251222 0.250666 0.744747 Ce\n0.251222 0.749334 0.255253 Ce\n0.748778 0.250666 0.255253 Ce\n0.251387 0.250673 0.256086 Sn\n0.748613 0.749327 0.256086 Sn\n0.748613 0.250673 0.743914 Sn\n0.251387 0.749327 0.743914 Sn\n0.008823 0.206497 0.298874 O\n0.991177 0.793503 0.298874 O\n0.991177 0.206497 0.701126 O\n0.008823 0.793503 0.701126 O\n0.282420 0.006700 0.226810 O\n0.282420 0.993300 0.773190 O\n0.717580 0.993300 0.226810 O\n0.717580 0.006700 0.773190 O\n0.217956 0.272382 0.009656 O\n0.782044 0.272382 0.990344 O\n0.217956 0.727618 0.990344 O\n0.782044 0.727618 0.009656 O\n0.491259 0.304155 0.209706 O\n0.508741 0.695845 0.209706 O\n0.508741 0.304155 0.790294 O\n0.491259 0.695845 0.790294 O\n0.202846 0.490411 0.300380 O\n0.202846 0.509589 0.699620 O\n0.797154 0.509589 0.300380 O\n0.797154 0.490411 0.699620 O\n0.308584 0.210460 0.492903 O\n0.691416 0.210460 0.507097 O\n0.308584 0.789540 0.507097 O\n0.691416 0.789540 0.492903 O\n",
"nsites": 40,
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"elements": [
"Ba",
"Ca",
"Ce",
"Sn",
"O"
],
"chemical_system": "Ba-Ca-Ce-O-Sn",
"density": 5.785976216322121,
"density_atomic": 0.06546818750922134,
"volume": 610.9837697028944,
"volume_molar": 9.198575658065634,
"formula_full": "Ba4 Ca4 Ce4 Sn4 O24",
"formula_reduced": "BaCaCeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -297.93194403,
"energy_per_atom": -7.44829860075,
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"energy_uncorrected": -281.44394403,
"band_gap": 2.0629,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:36:15.839000Z",
"spacegroup": 16
},
{
"id": "mp-1225295",
"created_at": "2022-09-04T14:43:19.917611Z",
"structure_string": "Dy2 Zn1 Cu1 Si2\n1.0\n0.000000 0.000000 -4.014822\n-2.034863 -3.530098 0.000000\n-6.109103 3.532702 0.000000\nDy Zn Cu Si\n2 1 1 2\ndirect\n0.000000 0.999988 0.003393 Dy\n0.000000 0.499911 0.496550 Dy\n0.500000 0.500226 0.835138 Zn\n0.500000 0.000139 0.332289 Cu\n0.500000 0.499773 0.172795 Si\n0.500000 0.999763 0.659835 Si\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Dy",
"Zn",
"Cu",
"Si"
],
"chemical_system": "Cu-Dy-Si-Zn",
"density": 7.337658728597319,
"density_atomic": 0.051973528572618846,
"volume": 115.44338367591561,
"volume_molar": 11.586938438450836,
"formula_full": "Dy2 Zn1 Cu1 Si2",
"formula_reduced": "Dy2ZnCuSi2",
"formula_anonymous": "ABC2D2",
"energy": -29.111121170000004,
"energy_per_atom": -4.851853528333334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:09.919000Z",
"spacegroup": 25
},
{
"id": "mp-1219373",
"created_at": "2022-09-04T14:43:39.574534Z",
"structure_string": "Sc3 Te4\n1.0\n14.068121 -2.078448 0.000000\n14.068121 2.078448 0.000000\n13.761048 0.000000 3.586857\nSc Te\n3 4\ndirect\n0.996980 0.996980 0.996980 Sc\n0.503311 0.503311 0.503311 Sc\n0.416265 0.416265 0.416265 Sc\n0.293346 0.293346 0.293346 Te\n0.708125 0.708125 0.708125 Te\n0.124156 0.124156 0.124156 Te\n0.872818 0.872818 0.872818 Te\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Sc",
"Te"
],
"chemical_system": "Sc-Te",
"density": 5.108221623029875,
"density_atomic": 0.03337173015024988,
"volume": 209.75837837846072,
"volume_molar": 18.045635431206154,
"formula_full": "Sc3 Te4",
"formula_reduced": "Sc3Te4",
"formula_anonymous": "A3B4",
"energy": -41.50779846,
"energy_per_atom": -5.929685494285714,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.975000Z",
"spacegroup": 160
},
{
"id": "mp-1045978",
"created_at": "2022-09-04T14:43:19.671111Z",
"structure_string": "Zn2 W9 O13\n1.0\n3.170313 0.000000 0.000000\n-0.932803 5.510381 0.000000\n-0.489701 -0.484609 17.919662\nZn W O\n2 9 13\ndirect\n0.636259 0.526155 0.749547 Zn\n0.363741 0.473845 0.250453 Zn\n0.500000 0.000000 0.500000 W\n0.265879 0.697561 0.947415 W\n0.734121 0.302439 0.052585 W\n0.113220 0.380752 0.555473 W\n0.886780 0.619248 0.444527 W\n0.068131 0.221688 0.883496 W\n0.931869 0.778312 0.116504 W\n0.048453 0.044225 0.675732 W\n0.951547 0.955775 0.324268 W\n0.000000 0.000000 0.000000 O\n0.081207 0.298694 0.769708 O\n0.918793 0.701306 0.230292 O\n0.680922 0.513660 0.877992 O\n0.319078 0.486340 0.122008 O\n0.492294 0.985653 0.874229 O\n0.507706 0.014347 0.125771 O\n0.491691 0.820181 0.705547 O\n0.508309 0.179819 0.294453 O\n0.625205 0.330956 0.644117 O\n0.374795 0.669044 0.355883 O\n0.982759 0.788517 0.560392 O\n0.017241 0.211483 0.439608 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Zn",
"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 10.573614575384296,
"density_atomic": 0.07666509151621534,
"volume": 313.04991000922223,
"volume_molar": 7.855127595753622,
"formula_full": "Zn2 W9 O13",
"formula_reduced": "Zn2W9O13",
"formula_anonymous": "A2B9C13",
"energy": -201.41710949000003,
"energy_per_atom": -8.392379562083335,
"energy_above_hull": null,
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"energy_uncorrected": -152.54410949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.1693456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.458000Z",
"spacegroup": 2
},
{
"id": "mp-1247593",
"created_at": "2022-09-04T14:43:19.692332Z",
"structure_string": "Ca32 Mn24 Al8 O80\n1.0\n10.952917 0.010430 -0.048160\n0.017356 15.441931 0.010830\n-0.045705 0.008970 10.866223\nCa Mn Al O\n32 24 8 80\ndirect\n0.020384 0.128323 0.483782 Ca\n0.025080 0.123059 0.000348 Ca\n-0.000424 0.607818 0.517758 Ca\n0.018952 0.610602 0.977649 Ca\n0.507736 0.126365 0.512498 Ca\n0.522058 0.118007 0.975298 Ca\n0.531319 0.622321 0.494793 Ca\n0.544062 0.627963 0.002353 Ca\n0.490556 0.363191 0.012514 Ca\n0.472074 0.386209 0.507204 Ca\n0.500272 0.872364 0.986086 Ca\n0.489305 0.871401 0.498662 Ca\n0.971149 0.381539 0.001750 Ca\n0.987275 0.382013 0.507054 Ca\n0.985744 0.869633 0.005641 Ca\n0.961990 0.881331 0.521456 Ca\n0.255976 0.393108 0.262705 Ca\n0.243296 0.385353 0.750969 Ca\n0.230221 0.897994 0.255483 Ca\n0.245355 0.886973 0.784575 Ca\n0.737811 0.391029 0.249227 Ca\n0.713182 0.385146 0.753400 Ca\n0.736815 0.865779 0.240819 Ca\n0.721365 0.873920 0.745998 Ca\n0.263327 0.125837 0.270316 Ca\n0.279426 0.124123 0.748714 Ca\n0.277154 0.617789 0.262398 Ca\n0.250259 0.617349 0.732072 Ca\n0.734348 0.112948 0.238779 Ca\n0.711855 0.111407 0.731246 Ca\n0.764529 0.619273 0.256145 Ca\n0.776806 0.622495 0.757904 Ca\n0.999704 0.009315 0.251363 Mn\n0.998907 0.997034 0.749603 Mn\n0.997351 0.485836 0.248705 Mn\n0.004612 0.494510 0.753945 Mn\n0.499803 0.503373 0.243610 Mn\n0.500414 0.503755 0.742663 Mn\n0.252817 0.998948 0.007135 Mn\n0.246780 0.503077 0.500227 Mn\n0.745055 0.995754 0.002904 Mn\n0.725572 0.000133 0.503727 Mn\n0.747792 0.499515 0.001004 Mn\n0.752427 0.494130 0.501114 Mn\n0.262376 0.738729 0.987759 Mn\n0.245388 0.758925 0.462750 Mn\n0.746836 0.242598 0.987648 Mn\n0.752604 0.250496 0.496695 Mn\n0.763240 0.749980 0.005382 Mn\n0.758603 0.747095 0.505893 Mn\n0.989029 0.251062 0.762897 Mn\n0.000220 0.765600 0.272814 Mn\n0.003266 0.750713 0.761488 Mn\n0.491670 0.251813 0.748926 Mn\n0.511666 0.747753 0.256858 Mn\n0.509335 0.744663 0.757129 Mn\n0.499735 0.980857 0.233817 Al\n0.481703 0.991165 0.747729 Al\n0.229845 0.001765 0.522113 Al\n0.233071 0.494850 0.019778 Al\n0.237531 0.257433 0.972532 Al\n0.278068 0.244387 0.482174 Al\n0.046937 0.238442 0.242532 Al\n0.523458 0.262322 0.271727 Al\n0.549624 0.230984 0.118855 O\n0.599136 0.269262 0.607947 O\n0.612087 0.775121 0.107926 O\n0.600561 0.767943 0.607275 O\n0.403745 0.219845 0.366204 O\n0.381304 0.223495 0.910184 O\n0.410677 0.726738 0.396604 O\n0.418874 0.727986 0.913250 O\n0.955579 0.141737 0.253276 O\n0.910916 0.236453 0.932584 O\n0.923469 0.729808 0.417928 O\n0.916347 0.734308 0.922945 O\n0.138406 0.230562 0.377703 O\n0.142419 0.215414 0.853544 O\n0.169782 0.749401 0.281474 O\n0.167814 0.738413 0.829060 O\n0.669485 0.240483 0.336373 O\n0.638661 0.234864 0.845026 O\n0.666315 0.732247 0.358679 O\n0.665423 0.736445 0.858993 O\n0.345725 0.262631 0.640379 O\n0.917726 0.243366 0.590319 O\n0.874019 0.767277 0.154703 O\n0.863643 0.776698 0.650465 O\n0.358135 0.487165 0.129813 O\n0.355797 0.485260 0.646311 O\n0.357389 0.018118 0.170668 O\n0.335860 0.989405 0.654623 O\n0.853017 0.493647 0.149891 O\n0.858249 0.474142 0.641838 O\n0.848419 0.987022 0.159081 O\n0.841184 0.990869 0.651977 O\n0.141473 0.028308 0.357998 O\n0.139169 0.028011 0.866693 O\n0.141358 0.508866 0.345510 O\n0.183167 0.514516 0.864797 O\n0.581134 0.031019 0.357428 O\n0.638533 0.004175 0.856189 O\n0.641562 0.516197 0.348812 O\n0.638829 0.522145 0.853040 O\n0.390621 0.009475 0.897519 O\n0.386458 0.519083 0.395068 O\n0.897372 0.513074 0.389900 O\n0.895301 0.507143 0.894923 O\n0.093765 0.485921 0.103155 O\n0.108249 0.482808 0.607840 O\n0.107661 0.996488 0.102176 O\n0.082324 0.003875 0.589579 O\n0.605202 0.481615 0.097807 O\n0.612543 0.475158 0.599513 O\n0.597327 0.983104 0.109631 O\n0.581643 0.985539 0.613820 O\n0.979957 0.340715 0.229714 O\n0.026154 0.374896 0.783640 O\n0.008724 0.891584 0.301462 O\n0.028822 0.872783 0.786736 O\n0.491771 0.374362 0.276918 O\n0.491394 0.378581 0.796829 O\n0.473722 0.872446 0.277089 O\n0.475532 0.868295 0.772395 O\n0.495211 0.125035 0.726726 O\n0.489565 0.629121 0.205453 O\n0.471671 0.627637 0.710355 O\n0.995959 0.624286 0.731775 O\n0.162236 0.216181 0.115358 O\n0.267336 0.122423 0.516228 O\n0.226875 0.627624 0.047890 O\n0.205735 0.645919 0.530539 O\n0.748739 0.120643 0.024176 O\n0.742197 0.124982 0.512032 O\n0.751450 0.629279 0.039272 O\n0.751583 0.619292 0.541537 O\n0.258838 0.361464 0.467423 O\n0.255086 0.370044 0.990591 O\n0.266956 0.890246 0.468249 O\n0.265375 0.861731 0.011496 O\n0.778367 0.369388 0.458391 O\n0.750877 0.364605 0.991871 O\n0.759393 0.884469 0.454689 O\n0.782877 0.879111 0.961112 O\n",
"nsites": 144,
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"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.701638583225598,
"density_atomic": 0.07835400965454523,
"volume": 1837.8127760772065,
"volume_molar": 7.6858105750439565,
"formula_full": "Ca32 Mn24 Al8 O80",
"formula_reduced": "Ca4Mn3AlO10",
"formula_anonymous": "AB3C4D10",
"energy": -1101.03952443,
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"band_gap": 0.1493999999999999,
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"updated_at": "2021-11-28T01:36:09.696000Z",
"spacegroup": 1
},
{
"id": "mp-1219100",
"created_at": "2022-09-04T14:43:19.696203Z",
"structure_string": "Sm1 Er1 Fe17\n1.0\n4.250758 2.454177 4.134874\n-4.250758 2.454177 4.134874\n0.000000 -4.908353 4.134874\nSm Er Fe\n1 1 17\ndirect\n0.342064 0.342064 0.342064 Sm\n0.658401 0.658401 0.658401 Er\n0.344189 0.344189 0.844417 Fe\n0.344189 0.844417 0.344189 Fe\n0.844417 0.344189 0.344189 Fe\n0.656538 0.656538 0.155060 Fe\n0.656538 0.155060 0.656538 Fe\n0.155060 0.656538 0.656538 Fe\n0.999516 0.999516 0.500247 Fe\n0.999516 0.500247 0.999516 Fe\n0.500247 0.999516 0.999516 Fe\n0.293392 0.707309 0.999219 Fe\n0.707309 0.999219 0.293392 Fe\n0.999219 0.293392 0.707309 Fe\n0.293392 0.999219 0.707309 Fe\n0.999219 0.707309 0.293392 Fe\n0.707309 0.293392 0.999219 Fe\n0.903184 0.903184 0.903184 Fe\n0.096301 0.096301 0.096301 Fe\n",
"nsites": 19,
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"elements": [
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"Er",
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],
"chemical_system": "Er-Fe-Sm",
"density": 8.128950780314002,
"density_atomic": 0.07341213709837867,
"volume": 258.81278969631876,
"volume_molar": 8.203195000207943,
"formula_full": "Sm1 Er1 Fe17",
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"energy": -153.19859402,
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"spacegroup": 160
},
{
"id": "mp-1278534",
"created_at": "2022-09-04T14:43:19.719038Z",
"structure_string": "Ba4 Mn2 Nb2 O12\n1.0\n-4.339055 4.018598 -0.000028\n-4.339039 -4.018584 -0.000016\n0.000040 -0.000014 8.036139\nBa Mn Nb O\n4 2 2 12\ndirect\n0.000096 0.000081 0.999959 Ba\n0.499958 0.500106 0.499959 Ba\n0.000095 0.000080 0.499959 Ba\n0.499954 0.500100 0.999960 Ba\n0.000173 0.500211 0.249922 Mn\n0.500026 0.999987 0.750135 Mn\n0.499840 0.000002 0.250186 Nb\n0.000157 0.499973 0.749847 Nb\n0.269459 0.769228 0.249940 O\n0.769219 0.269278 0.750086 O\n0.730795 0.230577 0.249943 O\n0.230556 0.730592 0.750098 O\n0.499990 0.000023 0.504179 O\n0.999889 0.499940 0.004059 O\n0.499985 0.000034 0.995966 O\n0.999894 0.499956 0.495838 O\n0.754164 0.745725 0.249954 O\n0.254253 0.245723 0.750022 O\n0.245702 0.254177 0.249959 O\n0.745795 0.754206 0.750030 O\n",
"nsites": 20,
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],
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"volume": 280.2499845775222,
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"formula_full": "Ba4 Mn2 Nb2 O12",
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"updated_at": "2021-11-28T01:36:15.860000Z",
"spacegroup": 139
},
{
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