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{
"id": "mp-754491",
"created_at": "2022-09-04T14:40:52.380393Z",
"structure_string": "Fe4 Hg2 O8\n1.0\n4.472531 -0.001024 4.448000\n0.000378 4.454869 -4.449401\n-4.472512 4.453448 -0.001043\nFe Hg O\n4 2 8\ndirect\n0.000076 0.500214 0.999750 Fe\n0.500176 0.500198 0.499930 Fe\n0.999983 0.999815 0.499961 Fe\n0.999774 0.499834 0.500162 Fe\n0.374911 0.124923 0.125115 Hg\n0.624950 0.874966 0.875080 Hg\n0.809782 0.270491 0.268735 O\n0.231282 0.270501 0.690241 O\n0.229493 0.268860 0.270488 O\n0.229500 0.690169 0.270538 O\n0.770563 0.309845 0.729464 O\n0.770568 0.731318 0.729437 O\n0.190141 0.729448 0.731210 O\n0.768801 0.729417 0.309889 O\n",
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{
"id": "mp-1227746",
"created_at": "2022-09-04T14:40:52.388247Z",
"structure_string": "Ba1 Sr3 Zr2 Ti2 O12\n1.0\n9.606570 -2.888400 0.000000\n9.606570 2.888400 0.000000\n8.738117 0.000000 4.926901\nBa Sr Zr Ti O\n1 3 2 2 12\ndirect\n0.377760 0.377760 0.377760 Ba\n0.125098 0.125098 0.125098 Sr\n0.871215 0.871215 0.871215 Sr\n0.624372 0.624372 0.624372 Sr\n0.247349 0.247349 0.247349 Zr\n0.001782 0.001782 0.001782 Zr\n0.752529 0.752529 0.752529 Ti\n0.498690 0.498690 0.498690 Ti\n0.390010 0.872391 0.872391 O\n0.122470 0.627638 0.627638 O\n0.859045 0.377651 0.377651 O\n0.626438 0.122391 0.122391 O\n0.627638 0.627638 0.122470 O\n0.377651 0.377651 0.859045 O\n0.122391 0.122391 0.626438 O\n0.872391 0.872391 0.390010 O\n0.627638 0.122470 0.627638 O\n0.377651 0.859045 0.377651 O\n0.122391 0.626438 0.122391 O\n0.872391 0.390010 0.872391 O\n",
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"formula_full": "Ba1 Sr3 Zr2 Ti2 O12",
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"updated_at": "2021-11-28T01:35:12.256000Z",
"spacegroup": 160
},
{
"id": "mp-17689",
"created_at": "2022-09-04T14:40:52.390613Z",
"structure_string": "Ba8 Ir6 O20\n1.0\n2.919260 -6.703690 0.000000\n2.919260 6.703690 0.000000\n0.000000 0.000000 13.517523\nBa Ir O\n8 6 20\ndirect\n0.242698 0.757302 0.879184 Ba\n0.757302 0.242698 0.120816 Ba\n0.257302 0.742698 0.379184 Ba\n0.742698 0.257302 0.620816 Ba\n0.539327 0.460673 0.860330 Ba\n0.460673 0.539327 0.139670 Ba\n0.039327 0.960673 0.639670 Ba\n0.960673 0.039327 0.360330 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.879538 0.120462 0.850447 Ir\n0.120462 0.879538 0.149553 Ir\n0.620462 0.379538 0.350447 Ir\n0.379538 0.620462 0.649553 Ir\n0.147837 0.352163 0.750000 O\n0.352163 0.147837 0.250000 O\n0.852163 0.647837 0.250000 O\n0.647837 0.852163 0.750000 O\n0.231443 0.768557 0.664478 O\n0.768557 0.231443 0.335522 O\n0.268557 0.731443 0.164478 O\n0.731443 0.268557 0.835522 O\n0.384239 0.159014 0.466058 O\n0.159014 0.384239 0.533942 O\n0.115761 0.340986 0.966058 O\n0.340986 0.115761 0.033942 O\n0.615761 0.840986 0.533942 O\n0.840986 0.615761 0.466058 O\n0.040210 0.959790 0.853010 O\n0.959790 0.040210 0.146990 O\n0.459790 0.540210 0.353010 O\n0.540210 0.459790 0.646990 O\n0.659014 0.884239 0.966058 O\n0.884239 0.659014 0.033942 O\n",
"nsites": 34,
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"elements": [
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"density": 8.072171433955333,
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"formula_full": "Ba8 Ir6 O20",
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"spacegroup": 64
},
{
"id": "mp-760344",
"created_at": "2022-09-04T14:40:52.394395Z",
"structure_string": "Na4 Li8 Co4 P4 C4 O28\n1.0\n-0.344065 -5.072460 6.601822\n8.525338 0.170745 0.001653\n0.346794 5.070689 6.600667\nNa Li Co P C O\n4 8 4 4 4 28\ndirect\n0.105593 0.266048 0.378042 Na\n0.606366 0.263603 0.876260 Na\n0.128035 0.735474 0.856013 Na\n0.626214 0.735067 0.356247 Na\n0.722315 0.103991 0.507222 Li\n0.222171 0.103220 0.008288 Li\n0.257509 0.896991 0.472230 Li\n0.758066 0.895581 0.972444 Li\n0.369423 0.272504 0.636780 Li\n0.873690 0.273819 0.134718 Li\n0.884296 0.728434 0.622574 Li\n0.387536 0.725027 0.120299 Li\n0.481676 0.336569 0.269523 Co\n0.520585 0.659118 0.729953 Co\n0.979975 0.340831 0.770293 Co\n0.019595 0.663645 0.231766 Co\n0.759977 0.411240 0.487685 P\n0.259461 0.411055 0.989186 P\n0.238533 0.589685 0.509431 P\n0.738390 0.588133 0.009873 P\n0.024581 0.045943 0.715835 C\n0.525227 0.044741 0.215016 C\n0.964753 0.955202 0.275174 C\n0.465803 0.953970 0.774717 C\n0.913291 0.094063 0.302301 O\n0.411920 0.092043 0.802711 O\n0.052756 0.907753 0.662527 O\n0.552581 0.906206 0.162485 O\n0.900537 0.069803 0.840160 O\n0.401678 0.070238 0.339254 O\n0.088237 0.928933 0.151131 O\n0.590393 0.930384 0.650790 O\n0.123890 0.168021 0.642563 O\n0.624423 0.166422 0.141222 O\n0.890674 0.833890 0.374920 O\n0.392861 0.831847 0.874102 O\n0.611376 0.309745 0.454860 O\n0.110834 0.310230 0.955825 O\n0.204560 0.691608 0.361645 O\n0.706612 0.688649 0.860033 O\n0.818826 0.303440 0.616157 O\n0.318487 0.302810 0.117225 O\n0.366751 0.697528 0.568473 O\n0.866230 0.696160 0.069127 O\n0.304785 0.429466 0.457524 O\n0.804013 0.427098 0.959601 O\n0.708933 0.572002 0.553676 O\n0.208177 0.571542 0.054976 O\n0.901471 0.440310 0.323278 O\n0.401958 0.439266 0.825060 O\n0.074784 0.560658 0.652142 O\n0.573441 0.559991 0.150895 O\n",
"nsites": 52,
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],
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"density": 2.922090532905009,
"density_atomic": 0.09121913998142309,
"volume": 570.0558020015303,
"volume_molar": 6.601839001361356,
"formula_full": "Na4 Li8 Co4 P4 C4 O28",
"formula_reduced": "NaLi2CoPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -364.40163841,
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"spacegroup": 4
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{
"id": "mp-1103369",
"created_at": "2022-09-04T14:40:52.476280Z",
"structure_string": "Cu2 W2 O8\n1.0\n-4.663125 0.000000 0.058783\n0.057686 0.000000 -5.008906\n0.000000 -5.769511 0.000000\nCu W O\n2 2 8\ndirect\n0.500000 0.250000 0.664454 Cu\n0.500000 0.750000 0.335546 Cu\n0.000000 0.250000 0.175056 W\n0.000000 0.750000 0.824944 W\n0.739784 0.092715 0.376713 O\n0.260216 0.407285 0.376713 O\n0.260216 0.907285 0.623287 O\n0.739784 0.592715 0.623287 O\n0.780673 0.067792 0.893006 O\n0.219327 0.432208 0.893006 O\n0.219327 0.932208 0.106994 O\n0.780673 0.567792 0.106994 O\n",
"nsites": 12,
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"chemical_system": "Cu-O-W",
"density": 7.675009799831609,
"density_atomic": 0.08906054660220644,
"volume": 134.73979733808085,
"volume_molar": 6.761850212864967,
"formula_full": "Cu2 W2 O8",
"formula_reduced": "CuWO4",
"formula_anonymous": "ABC4",
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"spacegroup": 13
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{
"id": "mp-1177534",
"created_at": "2022-09-04T14:40:52.396358Z",
"structure_string": "Li3 V3 Co1 O8\n1.0\n10.378423 -0.035783 -0.046264\n8.694866 5.568627 0.000880\n13.878020 4.046992 2.467483\nLi V Co O\n3 3 1 8\ndirect\n0.000004 0.500001 0.499995 Li\n0.499993 0.000007 0.499999 Li\n0.500006 0.500005 0.499990 Li\n0.000007 0.500065 0.999958 V\n0.500087 0.000036 0.999926 V\n0.499905 0.499904 0.000132 V\n0.999983 0.999966 0.000027 Co\n0.014285 0.002618 0.245483 O\n0.997292 0.509286 0.256897 O\n0.518466 0.990565 0.256225 O\n0.985721 0.997377 0.754502 O\n0.470881 0.499049 0.281215 O\n0.002717 0.490729 0.743094 O\n0.481544 0.009447 0.743765 O\n0.529108 0.500947 0.718791 O\n",
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"formula_full": "Li3 V3 Co1 O8",
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{
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"created_at": "2022-09-04T14:40:52.407434Z",
"structure_string": "In6 Sb2 Te4\n1.0\n4.235560 0.000000 0.000000\n0.000000 4.585157 0.000000\n0.000000 0.000000 24.251585\nIn Sb Te\n6 2 4\ndirect\n0.500000 0.000000 0.691370 In\n0.000000 0.500000 0.807308 In\n0.500000 0.000000 0.192692 In\n0.000000 0.500000 0.308630 In\n0.500000 0.000000 0.435412 In\n0.000000 0.500000 0.564588 In\n0.500000 0.000000 0.315097 Sb\n0.000000 0.500000 0.684903 Sb\n0.000000 0.500000 0.182209 Te\n0.000000 0.500000 0.441734 Te\n0.500000 0.000000 0.558266 Te\n0.500000 0.000000 0.817791 Te\n",
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{
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"structure_string": "Na12 Mn2 S8\n1.0\n4.504729 -7.802419 0.000000\n4.504729 7.802419 0.000000\n0.000000 0.000000 6.984069\nNa Mn S\n12 2 8\ndirect\n0.532650 0.065299 0.367894 Na\n0.467350 0.532650 0.867894 Na\n0.146607 0.853393 0.536360 Na\n0.293214 0.146607 0.036360 Na\n0.853393 0.706786 0.036360 Na\n0.146607 0.293214 0.536360 Na\n0.706786 0.853393 0.536360 Na\n0.853393 0.146607 0.036360 Na\n0.532650 0.467350 0.367894 Na\n0.934701 0.467350 0.367894 Na\n0.467350 0.934701 0.867894 Na\n0.065299 0.532650 0.867894 Na\n0.666667 0.333333 0.750883 Mn\n0.333333 0.666667 0.250883 Mn\n0.186883 0.373766 0.142693 S\n0.626234 0.813117 0.142693 S\n0.333333 0.666667 0.595775 S\n0.666667 0.333333 0.095775 S\n0.186883 0.813117 0.142693 S\n0.813117 0.186883 0.642693 S\n0.813117 0.626234 0.642693 S\n0.373766 0.186883 0.642693 S\n",
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{
"id": "mp-1180833",
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"structure_string": "La4 S6 O42\n1.0\n5.271710 -9.130869 0.000000\n5.271710 9.130869 0.000000\n0.000000 0.000000 8.102304\nLa S O\n4 6 42\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n0.775447 0.732312 0.250000 S\n0.956865 0.224553 0.250000 S\n0.267688 0.043135 0.250000 S\n0.224553 0.267688 0.750000 S\n0.043135 0.775447 0.750000 S\n0.732312 0.956865 0.750000 S\n0.940834 0.824165 0.250000 O\n0.883331 0.059166 0.250000 O\n0.175835 0.116669 0.250000 O\n0.059166 0.175835 0.750000 O\n0.116669 0.940834 0.750000 O\n0.824165 0.883331 0.750000 O\n0.733924 0.570625 0.250000 O\n0.836701 0.266076 0.250000 O\n0.429375 0.163299 0.250000 O\n0.266076 0.429375 0.750000 O\n0.163299 0.733924 0.750000 O\n0.570625 0.836701 0.750000 O\n0.722612 0.762745 0.403927 O\n0.040133 0.277388 0.403927 O\n0.237255 0.959867 0.403927 O\n0.277388 0.237255 0.903927 O\n0.959867 0.722612 0.903927 O\n0.762745 0.040133 0.903927 O\n0.277388 0.237255 0.596073 O\n0.959867 0.722612 0.596073 O\n0.762745 0.040133 0.596073 O\n0.722612 0.762745 0.096073 O\n0.040133 0.277388 0.096073 O\n0.237255 0.959867 0.096073 O\n0.110848 0.605711 0.250000 O\n0.494863 0.889152 0.250000 O\n0.394289 0.505137 0.250000 O\n0.889152 0.394289 0.750000 O\n0.505137 0.110848 0.750000 O\n0.605711 0.494863 0.750000 O\n0.410035 0.577311 0.385868 O\n0.167277 0.589965 0.385868 O\n0.422689 0.832723 0.385868 O\n0.589965 0.422689 0.885868 O\n0.832723 0.410035 0.885868 O\n0.577311 0.167277 0.885868 O\n0.589965 0.422689 0.614132 O\n0.832723 0.410035 0.614132 O\n0.577311 0.167277 0.614132 O\n0.410035 0.577311 0.114132 O\n0.167277 0.589965 0.114132 O\n0.422689 0.832723 0.114132 O\n",
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{
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"structure_string": "Ba8 Ga16 Sb16\n1.0\n4.517796 0.000000 0.000000\n0.000000 10.408419 0.000000\n0.000000 0.000000 25.879147\nBa Ga Sb\n8 16 16\ndirect\n0.750000 0.721893 0.538118 Ba\n0.250000 0.278107 0.461882 Ba\n0.250000 0.221893 0.961882 Ba\n0.750000 0.778107 0.038118 Ba\n0.250000 0.950667 0.708145 Ba\n0.750000 0.049333 0.291855 Ba\n0.750000 0.450667 0.791855 Ba\n0.250000 0.549333 0.208145 Ba\n0.250000 0.602974 0.965825 Ga\n0.750000 0.397026 0.034175 Ga\n0.750000 0.102974 0.534175 Ga\n0.250000 0.897026 0.465825 Ga\n0.750000 0.797150 0.784911 Ga\n0.250000 0.202850 0.215089 Ga\n0.250000 0.297150 0.715089 Ga\n0.750000 0.702850 0.284911 Ga\n0.750000 0.323047 0.578730 Ga\n0.250000 0.676953 0.421270 Ga\n0.750000 0.032740 0.818329 Ga\n0.250000 0.967260 0.181671 Ga\n0.250000 0.532740 0.681671 Ga\n0.750000 0.467260 0.318329 Ga\n0.250000 0.823047 0.921270 Ga\n0.750000 0.176953 0.078730 Ga\n0.250000 0.025675 0.078265 Sb\n0.750000 0.974325 0.921735 Sb\n0.750000 0.525675 0.421735 Sb\n0.250000 0.474325 0.578265 Sb\n0.250000 0.517625 0.070585 Sb\n0.750000 0.482375 0.929415 Sb\n0.750000 0.017625 0.429415 Sb\n0.250000 0.982375 0.570585 Sb\n0.250000 0.186500 0.814541 Sb\n0.750000 0.813500 0.185459 Sb\n0.250000 0.699750 0.829279 Sb\n0.750000 0.300250 0.170721 Sb\n0.750000 0.199750 0.670721 Sb\n0.250000 0.800250 0.329279 Sb\n0.750000 0.686500 0.685459 Sb\n0.250000 0.313500 0.314541 Sb\n",
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}