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{
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{
"id": "mp-1213023",
"created_at": "2022-09-04T14:47:33.850259Z",
"structure_string": "Er6 Mn6 Ga6\n1.0\n-3.549119 4.086250 6.084981\n3.549119 -4.086250 6.084981\n3.549119 4.086250 -6.084981\nEr Mn Ga\n6 6 6\ndirect\n0.530862 0.260449 0.229587 Er\n0.469138 0.698725 0.729587 Er\n0.251130 0.837252 0.086123 Er\n0.748870 0.834993 0.586123 Er\n0.948514 0.649718 0.201204 Er\n0.051486 0.252691 0.701204 Er\n0.500000 0.487441 0.987441 Mn\n0.000000 0.487441 0.487441 Mn\n0.900411 0.016538 0.150704 Mn\n0.099589 0.250293 0.116126 Mn\n0.634167 0.250293 0.650704 Mn\n0.365833 0.016538 0.616126 Mn\n0.730589 0.230080 0.999491 Ga\n0.269411 0.268902 0.499491 Ga\n0.672163 0.922177 0.259110 Ga\n0.327837 0.586947 0.250014 Ga\n0.836933 0.586947 0.759110 Ga\n0.163067 0.922177 0.750014 Ga\n",
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{
"id": "mp-685526",
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"structure_string": "Ca28 Yb15 S48\n1.0\n-8.035231 0.000000 0.000000\n-4.007419 -6.968962 0.000000\n-0.049049 -0.046195 39.462675\nYb Ca S\n15 28 48\ndirect\n0.495003 0.005287 0.125098 Yb\n0.166950 0.666229 0.291637 Yb\n0.833660 0.833591 0.208182 Yb\n0.001810 0.001806 0.122624 Yb\n0.500076 0.500084 0.374885 Yb\n0.833429 0.333126 0.458355 Yb\n0.666655 0.666657 0.291650 Yb\n0.500053 0.999904 0.625024 Yb\n0.166429 0.166444 0.541715 Yb\n0.333328 0.333330 0.458286 Yb\n0.832410 0.832718 0.708363 Yb\n0.000008 0.999978 0.625000 Yb\n0.499747 0.499740 0.875114 Yb\n0.666672 0.666682 0.792966 Yb\n0.331732 0.331757 0.959668 Yb\n0.667013 0.667280 0.041700 Ca\n0.665543 0.166888 0.041751 Ca\n0.006094 0.494272 0.125030 Ca\n0.166986 0.665656 0.041873 Ca\n0.497912 0.497965 0.127604 Ca\n0.332684 0.834411 0.208190 Ca\n0.666285 0.166915 0.291664 Ca\n0.166871 0.166853 0.291678 Ca\n0.834443 0.332667 0.208189 Ca\n0.999850 0.500095 0.374917 Ca\n0.333121 0.833436 0.458351 Ca\n0.500096 0.999843 0.374922 Ca\n0.833418 0.833427 0.458350 Ca\n0.667103 0.166440 0.541693 Ca\n0.999895 0.500081 0.625039 Ca\n0.168850 0.662339 0.790281 Ca\n0.500022 0.500078 0.625037 Ca\n0.166436 0.667101 0.541692 Ca\n0.334868 0.832637 0.708371 Ca\n0.662304 0.168882 0.790286 Ca\n0.000120 0.000135 0.875046 Ca\n0.837353 0.331790 0.959729 Ca\n0.832526 0.334808 0.708251 Ca\n0.168927 0.168965 0.790195 Ca\n0.000653 0.499585 0.875072 Ca\n0.331797 0.837320 0.959706 Ca\n0.499592 0.000650 0.875072 Ca\n0.833536 0.833512 0.957234 Ca\n0.994905 0.994623 0.999075 S\n0.667781 0.669579 0.166833 S\n0.339530 0.337312 0.084532 S\n0.333306 0.334899 0.333371 S\n0.831366 0.833439 0.083663 S\n0.156922 0.681269 0.165621 S\n0.341531 0.821717 0.084837 S\n0.999980 0.998529 0.250061 S\n0.000001 0.001582 0.500008 S\n0.680471 0.156244 0.165446 S\n0.820846 0.340649 0.084595 S\n0.162066 0.160223 0.165313 S\n0.503407 0.505681 0.251442 S\n0.827339 0.343145 0.332364 S\n0.990480 0.507186 0.251260 S\n0.666662 0.665155 0.416652 S\n0.666571 0.668491 0.666474 S\n0.342271 0.826682 0.332184 S\n0.506544 0.989592 0.251098 S\n0.830266 0.827980 0.331987 S\n0.169842 0.172159 0.418086 S\n0.493728 0.010205 0.498964 S\n0.333313 0.331898 0.583265 S\n0.657389 0.173573 0.417876 S\n0.333830 0.333864 0.833535 S\n0.009315 0.493070 0.498792 S\n0.172898 0.656510 0.417700 S\n0.496755 0.494470 0.498576 S\n0.836442 0.838705 0.584668 S\n0.160293 0.677130 0.665522 S\n0.324288 0.840089 0.584463 S\n0.999344 0.999681 0.749797 S\n0.676070 0.159603 0.665279 S\n0.839435 0.323440 0.584289 S\n0.163508 0.160966 0.665081 S\n0.505981 0.505738 0.751106 S\n0.832869 0.332708 0.833620 S\n0.987720 0.507029 0.750903 S\n0.665162 0.665116 0.916408 S\n0.332680 0.832869 0.833620 S\n0.507067 0.987859 0.750971 S\n0.833979 0.833941 0.833519 S\n0.167349 0.167395 0.916892 S\n0.510393 0.995887 0.998895 S\n0.664139 0.170553 0.916566 S\n0.995969 0.510542 0.998972 S\n0.499599 0.499939 0.999869 S\n0.170535 0.664120 0.916560 S\n",
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"formula_full": "Ca28 Yb15 S48",
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{
"id": "mp-865143",
"created_at": "2022-09-04T14:47:34.008190Z",
"structure_string": "Ba2 Yb2 Cd2 Sb4\n1.0\n2.388695 -9.441808 0.000000\n2.388695 9.441808 0.000000\n0.000000 0.000000 7.464598\nBa Yb Cd Sb\n2 2 2 4\ndirect\n0.697560 0.302440 0.524675 Ba\n0.302440 0.697560 0.024675 Ba\n0.519767 0.480233 0.223501 Yb\n0.480233 0.519767 0.723501 Yb\n0.093224 0.906776 0.893639 Cd\n0.906776 0.093224 0.393639 Cd\n0.058984 0.941016 0.503300 Sb\n0.666039 0.333961 0.010746 Sb\n0.333961 0.666039 0.510746 Sb\n0.941016 0.058984 0.003300 Sb\n",
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"density": 6.571966148474702,
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"formula_full": "Ba2 Yb2 Cd2 Sb4",
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{
"id": "mp-1021683",
"created_at": "2022-09-04T14:47:34.032709Z",
"structure_string": "Na2 Mg12 V2\n1.0\n5.151092 0.000000 0.000000\n0.000000 6.579105 0.000000\n0.000000 0.000000 10.825311\nNa Mg V\n2 12 2\ndirect\n0.500000 0.500000 0.835570 Na\n0.500000 0.000000 0.335570 Na\n0.500000 0.251744 0.084131 Mg\n0.500000 0.748256 0.084131 Mg\n0.000000 0.235829 0.912918 Mg\n0.000000 0.764171 0.912918 Mg\n0.000000 0.500000 0.171107 Mg\n0.000000 0.500000 0.662888 Mg\n0.500000 0.751744 0.584131 Mg\n0.500000 0.248256 0.584131 Mg\n0.000000 0.735829 0.412918 Mg\n0.000000 0.264171 0.412918 Mg\n0.000000 0.000000 0.671107 Mg\n0.000000 0.000000 0.162888 Mg\n0.500000 0.500000 0.336341 V\n0.500000 0.000000 0.836341 V\n",
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{
"id": "mp-1047504",
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"structure_string": "Zn2 Te1 W1 O6\n1.0\n5.451876 0.000000 0.000000\n-1.903310 5.402502 0.000000\n-0.214757 -2.615980 6.650524\nZn Te W O\n2 1 1 6\ndirect\n0.435206 0.639839 0.997666 Zn\n0.748089 0.492754 0.320852 Zn\n0.499794 0.101082 0.611863 Te\n0.010196 0.010659 0.950239 W\n0.770737 0.939947 0.118376 O\n0.160995 0.964519 0.683471 O\n0.200681 0.828214 0.003330 O\n0.210720 0.355545 0.088226 O\n0.581033 0.461319 0.764835 O\n0.723884 0.029744 0.777858 O\n",
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{
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{
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{
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{
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"structure_string": "Y4 Sb4 O12\n1.0\n5.737096 0.000000 0.000000\n0.000000 6.044614 0.000000\n0.000000 0.000000 8.559337\nY Sb O\n4 4 12\ndirect\n0.518896 0.441974 0.250000 Y\n0.018896 0.058026 0.750000 Y\n0.981104 0.941974 0.250000 Y\n0.481104 0.558026 0.750000 Y\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.178975 0.816112 0.919044 O\n0.678975 0.683888 0.080956 O\n0.321025 0.316112 0.580956 O\n0.821025 0.183888 0.419044 O\n0.821025 0.183888 0.080956 O\n0.321025 0.316112 0.919044 O\n0.678975 0.683888 0.419044 O\n0.178975 0.816112 0.580956 O\n0.663301 0.905754 0.750000 O\n0.163301 0.594246 0.250000 O\n0.836699 0.405754 0.750000 O\n0.336699 0.094246 0.250000 O\n",
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{
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"structure_string": "Mg15 Ni1\n1.0\n3.156654 -5.467486 0.000000\n3.156654 5.467486 0.000000\n0.000000 0.000000 10.054229\nMg Ni\n15 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.995344 0.497672 0.500000 Mg\n0.003214 0.501607 0.000000 Mg\n0.502328 0.497672 0.500000 Mg\n0.498393 0.501607 0.000000 Mg\n0.502328 0.004656 0.500000 Mg\n0.498393 0.996786 0.000000 Mg\n0.160429 0.320857 0.262103 Mg\n0.160429 0.320857 0.737897 Mg\n0.160429 0.839571 0.262103 Mg\n0.160429 0.839571 0.737897 Mg\n0.679143 0.839571 0.262103 Mg\n0.679143 0.839571 0.737897 Mg\n0.666667 0.333333 0.245985 Mg\n0.666667 0.333333 0.754015 Mg\n0.000000 0.000000 0.500000 Ni\n",
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},
{
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"structure_string": "Zr2 Zn4\n1.0\n0.000000 3.708368 3.708368\n3.708368 0.000000 3.708368\n3.708368 3.708368 0.000000\nZr Zn\n2 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Zr\n0.625000 0.625000 0.625000 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n",
"nsites": 6,
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"elements": [
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"Zn"
],
"chemical_system": "Zn-Zr",
"density": 7.229957651117005,
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"volume": 101.99490321192484,
"volume_molar": 10.237127732413123,
"formula_full": "Zr2 Zn4",
"formula_reduced": "ZrZn2",
"formula_anonymous": "AB2",
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"spacegroup": 227
},
{
"id": "mp-1397700",
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"structure_string": "Ca2 Ni4 O8\n1.0\n3.040243 5.310727 0.000000\n-3.040243 5.310727 0.000000\n0.000000 3.452094 4.989668\nCa Ni O\n2 4 8\ndirect\n0.875963 0.875963 0.875685 Ca\n0.124037 0.124037 0.124315 Ca\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.271379 0.686428 0.260534 O\n0.281022 0.281022 0.691972 O\n0.256175 0.256175 0.293348 O\n0.313572 0.728621 0.739466 O\n0.743825 0.743825 0.706652 O\n0.718978 0.718978 0.308028 O\n0.686428 0.271379 0.260534 O\n0.728621 0.313572 0.739466 O\n",
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"O"
],
"chemical_system": "Ca-Ni-O",
"density": 4.564730853779809,
"density_atomic": 0.0868888633905066,
"volume": 161.12536697688725,
"volume_molar": 6.930854571010505,
"formula_full": "Ca2 Ni4 O8",
"formula_reduced": "Ca(NiO2)2",
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]
}