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{
"id": "mp-1042429",
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"structure_string": "Mg4 Bi6 O16\n1.0\n3.383573 -5.860521 0.000000\n3.383573 5.860521 0.000000\n0.000000 0.000000 9.680061\nMg Bi O\n4 6 16\ndirect\n0.666667 0.333333 0.030565 Mg\n0.333333 0.666667 0.530565 Mg\n0.666667 0.333333 0.401055 Mg\n0.333333 0.666667 0.901055 Mg\n0.667884 0.833942 0.241501 Bi\n0.833942 0.166058 0.741501 Bi\n0.166058 0.332116 0.241501 Bi\n0.833942 0.667884 0.741501 Bi\n0.332116 0.166058 0.741501 Bi\n0.166058 0.833942 0.241501 Bi\n0.823670 0.176330 0.142700 O\n0.647340 0.823670 0.642700 O\n0.176330 0.352660 0.642700 O\n0.823670 0.647340 0.142700 O\n0.352660 0.176330 0.142700 O\n0.176330 0.823670 0.642700 O\n0.516480 0.483520 0.882336 O\n0.032961 0.516480 0.382336 O\n0.483520 0.967039 0.382336 O\n0.516480 0.032961 0.882336 O\n0.000000 0.000000 0.352161 O\n0.000000 0.000000 0.852161 O\n0.333333 0.666667 0.110110 O\n0.967039 0.483520 0.882336 O\n0.483520 0.516480 0.382336 O\n0.666667 0.333333 0.610110 O\n",
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{
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"structure_string": "Fe16 P12 H16 N4 O48\n1.0\n0.000000 0.000000 6.331834\n9.945231 0.000000 0.000000\n0.000000 16.961449 0.000000\nFe P H N O\n16 12 16 4 48\ndirect\n0.500000 0.034587 0.405744 Fe\n0.500000 0.965413 0.594256 Fe\n0.000000 0.534587 0.094256 Fe\n0.000000 0.465413 0.905744 Fe\n0.500000 0.486243 0.362052 Fe\n0.500000 0.513757 0.637948 Fe\n0.000000 0.986243 0.137948 Fe\n0.000000 0.013757 0.862052 Fe\n0.749033 0.747990 0.295943 Fe\n0.749033 0.252010 0.704057 Fe\n0.750967 0.247990 0.204057 Fe\n0.750967 0.752010 0.795943 Fe\n0.250967 0.252010 0.704057 Fe\n0.250967 0.747990 0.295943 Fe\n0.249033 0.752010 0.795943 Fe\n0.249033 0.247990 0.204057 Fe\n0.500000 0.538998 0.167597 P\n0.500000 0.461002 0.832403 P\n0.000000 0.038998 0.332403 P\n0.000000 0.961002 0.667597 P\n0.500000 0.959162 0.215169 P\n0.500000 0.040838 0.784831 P\n0.000000 0.459162 0.284831 P\n0.000000 0.540838 0.715169 P\n0.500000 0.711708 0.462201 P\n0.500000 0.288292 0.537799 P\n0.000000 0.211708 0.037799 P\n0.000000 0.788292 0.962201 P\n0.500000 0.692810 0.034990 H\n0.500000 0.307190 0.965010 H\n0.000000 0.192810 0.465010 H\n0.000000 0.807190 0.534990 H\n0.500000 0.827382 0.974152 H\n0.500000 0.172618 0.025848 H\n0.000000 0.327382 0.525848 H\n0.000000 0.672618 0.474152 H\n0.633002 0.829973 0.061323 H\n0.633002 0.170027 0.938677 H\n0.866998 0.329973 0.438677 H\n0.866998 0.670027 0.561323 H\n0.366998 0.170027 0.938677 H\n0.366998 0.829973 0.061323 H\n0.133002 0.670027 0.561323 H\n0.133002 0.329973 0.438677 H\n0.500000 0.796312 0.032023 N\n0.500000 0.203688 0.967977 N\n0.000000 0.296312 0.467977 N\n0.000000 0.703688 0.532023 N\n0.500000 0.615701 0.815884 O\n0.500000 0.384299 0.184116 O\n0.000000 0.115701 0.684116 O\n0.000000 0.884299 0.315884 O\n0.500000 0.114822 0.223860 O\n0.500000 0.885178 0.776140 O\n0.000000 0.614822 0.276140 O\n0.000000 0.385178 0.723860 O\n0.699033 0.580628 0.122527 O\n0.699033 0.419372 0.877473 O\n0.800967 0.080628 0.377473 O\n0.800967 0.919372 0.622527 O\n0.300967 0.419372 0.877473 O\n0.300967 0.580628 0.122527 O\n0.199033 0.919372 0.622527 O\n0.199033 0.080628 0.377473 O\n0.500000 0.894930 0.300679 O\n0.500000 0.105070 0.699321 O\n0.000000 0.394930 0.199321 O\n0.000000 0.605070 0.800679 O\n0.500000 0.614728 0.251052 O\n0.500000 0.385272 0.748948 O\n0.000000 0.114728 0.248948 O\n0.000000 0.885272 0.751052 O\n0.500000 0.360510 0.458328 O\n0.500000 0.639490 0.541672 O\n0.000000 0.860510 0.041672 O\n0.000000 0.139490 0.958328 O\n0.695244 0.669002 0.409939 O\n0.695244 0.330998 0.590061 O\n0.804756 0.169002 0.090061 O\n0.804756 0.830998 0.909939 O\n0.304756 0.330998 0.590061 O\n0.304756 0.669002 0.409939 O\n0.195244 0.830998 0.909939 O\n0.195244 0.169002 0.090061 O\n0.703768 0.906813 0.175622 O\n0.703768 0.093187 0.824378 O\n0.796232 0.406813 0.324378 O\n0.796232 0.593187 0.675622 O\n0.296232 0.093187 0.824378 O\n0.296232 0.906813 0.175622 O\n0.203768 0.593187 0.675622 O\n0.203768 0.406813 0.324378 O\n0.500000 0.865743 0.478884 O\n0.500000 0.134257 0.521116 O\n0.000000 0.365743 0.021116 O\n0.000000 0.634257 0.978884 O\n",
"nsites": 96,
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"elements": [
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"H",
"N",
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"density_atomic": 0.08988017029394192,
"volume": 1068.0887640293063,
"volume_molar": 6.7001884178738615,
"formula_full": "Fe16 P12 H16 N4 O48",
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"spacegroup": 58
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{
"id": "mp-1227622",
"created_at": "2022-09-04T14:45:25.555688Z",
"structure_string": "Be46 Ru7\n1.0\n2.090100 -3.620159 0.000000\n2.090100 3.620159 0.000000\n0.000000 0.000000 32.844042\nBe Ru\n46 7\ndirect\n0.333333 0.666667 0.875674 Be\n0.333333 0.666667 0.541315 Be\n0.333333 0.666667 0.207255 Be\n0.333333 0.666667 0.791001 Be\n0.333333 0.666667 0.459292 Be\n0.333333 0.666667 0.125311 Be\n0.000000 0.000000 0.885552 Be\n0.000000 0.000000 0.552152 Be\n0.000000 0.000000 0.218863 Be\n0.000000 0.000000 0.781330 Be\n0.000000 0.000000 0.447888 Be\n0.000000 0.000000 0.114255 Be\n0.169916 0.830084 0.938244 Be\n0.166687 0.833313 0.605610 Be\n0.170836 0.829164 0.270094 Be\n0.169916 0.339832 0.938244 Be\n0.166687 0.333375 0.605610 Be\n0.170836 0.341673 0.270094 Be\n0.660168 0.830084 0.938244 Be\n0.666625 0.833313 0.605610 Be\n0.658327 0.829164 0.270094 Be\n0.166860 0.833140 0.727547 Be\n0.170998 0.829002 0.396656 Be\n0.169690 0.830310 0.061819 Be\n0.166860 0.333720 0.727547 Be\n0.170998 0.341996 0.396656 Be\n0.169690 0.339379 0.061819 Be\n0.666280 0.833140 0.727547 Be\n0.658004 0.829002 0.396656 Be\n0.660621 0.830310 0.061819 Be\n0.666667 0.333333 0.967515 Be\n0.666667 0.333333 0.634431 Be\n0.666667 0.333333 0.302372 Be\n0.666667 0.333333 0.699259 Be\n0.666667 0.333333 0.364033 Be\n0.666667 0.333333 0.032386 Be\n0.829517 0.170483 0.833806 Be\n0.829781 0.170219 0.499808 Be\n0.829813 0.170187 0.166445 Be\n0.829517 0.659033 0.833806 Be\n0.829781 0.659561 0.499808 Be\n0.829813 0.659627 0.166445 Be\n0.340967 0.170483 0.833806 Be\n0.340439 0.170219 0.499808 Be\n0.340373 0.170187 0.166445 Be\n0.000000 0.000000 0.666719 Be\n0.666667 0.333333 0.899090 Ru\n0.666667 0.333333 0.564554 Ru\n0.666667 0.333333 0.231146 Ru\n0.666667 0.333333 0.769529 Ru\n0.666667 0.333333 0.434893 Ru\n0.666667 0.333333 0.100883 Ru\n0.333333 0.666667 0.333215 Ru\n",
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{
"id": "mp-1201424",
"created_at": "2022-09-04T14:45:25.604370Z",
"structure_string": "Fe4 Te12 Br4 O28\n1.0\n7.502206 0.000000 0.000000\n0.000000 11.098492 0.000000\n0.000000 3.860522 10.590693\nFe Te Br O\n4 12 4 28\ndirect\n0.869989 0.412212 0.113259 Fe\n0.369989 0.087788 0.886741 Fe\n0.130011 0.587788 0.886741 Fe\n0.630011 0.912212 0.113259 Fe\n0.510443 0.232251 0.097757 Te\n0.010443 0.267749 0.902243 Te\n0.489557 0.767749 0.902243 Te\n0.989557 0.732251 0.097757 Te\n0.974127 0.067143 0.233043 Te\n0.474127 0.432857 0.766957 Te\n0.025873 0.932857 0.766957 Te\n0.525873 0.567143 0.233043 Te\n0.101505 0.427179 0.367447 Te\n0.601505 0.072821 0.632553 Te\n0.898495 0.572821 0.632553 Te\n0.398495 0.927179 0.367447 Te\n0.712189 0.378397 0.493994 Br\n0.212189 0.121603 0.506006 Br\n0.287811 0.621603 0.506006 Br\n0.787811 0.878397 0.493994 Br\n0.509806 0.088204 0.039539 O\n0.009806 0.411796 0.960461 O\n0.490194 0.911796 0.960461 O\n0.990194 0.588204 0.039539 O\n0.760978 0.239061 0.130130 O\n0.260978 0.260939 0.869870 O\n0.239022 0.760939 0.869870 O\n0.739022 0.739061 0.130130 O\n0.108138 0.166773 0.087557 O\n0.608138 0.333227 0.912443 O\n0.891862 0.833227 0.912443 O\n0.391862 0.666773 0.087557 O\n0.641952 0.470640 0.145827 O\n0.141952 0.029360 0.854173 O\n0.358048 0.529360 0.854173 O\n0.858048 0.970640 0.145827 O\n0.001522 0.341510 0.263589 O\n0.501522 0.158490 0.736411 O\n0.998478 0.658490 0.736411 O\n0.498478 0.841510 0.263589 O\n0.328497 0.440712 0.277754 O\n0.828497 0.059288 0.722246 O\n0.671503 0.559288 0.722246 O\n0.171503 0.940712 0.277754 O\n0.994451 0.405303 0.721697 O\n0.494451 0.094697 0.278303 O\n0.005549 0.594697 0.278303 O\n0.505549 0.905303 0.721697 O\n",
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"formula_full": "Fe4 Te12 Br4 O28",
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{
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"structure_string": "Bi2 Br2 O2\n1.0\n3.952910 0.000000 0.000000\n0.000000 3.952910 0.000000\n0.000000 0.000000 8.883747\nBi Br O\n2 2 2\ndirect\n0.000000 0.500000 0.857624 Bi\n0.500000 0.000000 0.142376 Bi\n0.500000 0.000000 0.677419 Br\n0.000000 0.500000 0.322581 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Mg16 Ta1 Al12\n1.0\n5.226923 -7.372753 0.000000\n5.226923 7.372753 0.000000\n-5.172599 0.000000 7.410967\nMg Ta Al\n16 1 12\ndirect\n0.000879 0.000879 0.000879 Mg\n0.000283 0.000283 0.654896 Mg\n0.596684 0.596684 0.284179 Mg\n0.318109 0.318109 0.716724 Mg\n0.685608 0.397658 0.000464 Mg\n0.596684 0.284179 0.596684 Mg\n0.000464 0.685608 0.397658 Mg\n0.000283 0.654896 0.000283 Mg\n0.397658 0.000464 0.685608 Mg\n0.716724 0.318109 0.318109 Mg\n0.318109 0.716724 0.318109 Mg\n0.000464 0.397658 0.685608 Mg\n0.654896 0.000283 0.000283 Mg\n0.685608 0.000464 0.397658 Mg\n0.284179 0.596684 0.596684 Mg\n0.397658 0.685608 0.000464 Mg\n0.332272 0.332272 0.332272 Ta\n0.813781 0.813781 0.181423 Al\n0.629834 0.629834 0.814671 Al\n0.367644 0.189233 0.008179 Al\n0.189233 0.008179 0.367644 Al\n0.814671 0.629834 0.629834 Al\n0.367644 0.008179 0.189233 Al\n0.181423 0.813781 0.813781 Al\n0.813781 0.181423 0.813781 Al\n0.008179 0.367644 0.189233 Al\n0.629834 0.814671 0.629834 Al\n0.008179 0.189233 0.367644 Al\n0.189233 0.367644 0.008179 Al\n",
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{
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"structure_string": "K6 Re3\n1.0\n10.619440 -0.003433 0.000000\n-5.312693 9.194988 0.000000\n0.000000 0.000000 2.750627\nK Re\n6 3\ndirect\n0.357828 0.357828 0.000000 K\n0.642536 0.999699 0.000000 K\n0.999699 0.642536 0.000000 K\n0.689843 0.689843 0.500000 K\n0.310201 0.000417 0.500000 K\n0.000417 0.310201 0.500000 K\n0.999972 0.999972 0.000000 Re\n0.666715 0.332890 0.500000 Re\n0.332890 0.666715 0.500000 Re\n",
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{
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