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{
"id": "mp-755472",
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"structure_string": "Ba4 Cu4 O8\n1.0\n5.754476 0.000000 0.041063\n0.000000 11.750189 0.000000\n-0.028445 0.000000 3.769382\nBa Cu O\n4 4 8\ndirect\n0.223709 0.112550 0.505878 Ba\n0.276047 0.388103 0.505014 Ba\n0.723953 0.888103 0.494986 Ba\n0.776291 0.612550 0.494122 Ba\n0.235959 0.873831 0.985928 Cu\n0.264212 0.626426 0.985465 Cu\n0.735788 0.126426 0.014535 Cu\n0.764041 0.373831 0.014072 Cu\n0.021177 0.747887 0.972177 O\n0.978823 0.247887 0.027823 O\n0.023163 0.498751 0.000283 O\n0.476052 0.001383 0.000908 O\n0.478776 0.753069 0.970170 O\n0.521224 0.253069 0.029830 O\n0.523948 0.501383 0.999092 O\n0.976837 0.998751 0.999717 O\n",
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"formula_full": "Ba4 Cu4 O8",
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{
"id": "mp-16096",
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"structure_string": "Tl2 Te6 Mo6\n1.0\n4.869359 -8.433978 0.000000\n4.869359 8.433978 0.000000\n0.000000 0.000000 4.620138\nTl Te Mo\n2 6 6\ndirect\n0.666667 0.333333 0.250000 Tl\n0.333333 0.666667 0.750000 Tl\n0.056797 0.361281 0.250000 Te\n0.695516 0.056797 0.750000 Te\n0.361281 0.304484 0.750000 Te\n0.638719 0.695516 0.250000 Te\n0.304484 0.943203 0.250000 Te\n0.943203 0.638719 0.750000 Te\n0.169678 0.143032 0.250000 Mo\n0.026646 0.169678 0.750000 Mo\n0.143032 0.973354 0.750000 Mo\n0.856968 0.026646 0.250000 Mo\n0.973354 0.830322 0.250000 Mo\n0.830322 0.856968 0.750000 Mo\n",
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"formula_full": "Tl2 Te6 Mo6",
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"updated_at": "2021-11-28T01:38:19.308000Z",
"spacegroup": 176
},
{
"id": "mp-1179560",
"created_at": "2022-09-04T14:48:01.455249Z",
"structure_string": "Sr2 I4 O30\n1.0\n6.446153 0.000000 0.000000\n0.344303 10.536093 0.000000\n0.451087 2.256567 10.646750\nSr I O\n2 4 30\ndirect\n0.221556 0.853217 0.211445 Sr\n0.778444 0.146783 0.788555 Sr\n0.249207 0.766607 0.535160 I\n0.750793 0.233393 0.464840 I\n0.274296 0.255209 0.988512 I\n0.725704 0.744791 0.011488 I\n0.138233 0.613973 0.624506 O\n0.861767 0.386027 0.375494 O\n0.022535 0.819723 0.430189 O\n0.977465 0.180277 0.569811 O\n0.145463 0.840725 0.666818 O\n0.854537 0.159275 0.333182 O\n0.383386 0.692603 0.406918 O\n0.616614 0.307397 0.593082 O\n0.510499 0.749843 0.624064 O\n0.489501 0.250157 0.375936 O\n0.348888 0.919688 0.423178 O\n0.651112 0.080312 0.576822 O\n0.445871 0.173508 0.888943 O\n0.554129 0.826492 0.111057 O\n0.232100 0.104695 0.115650 O\n0.767900 0.895305 0.884350 O\n0.499605 0.300841 0.080848 O\n0.500395 0.699159 0.919152 O\n0.158707 0.368778 0.092515 O\n0.841293 0.631222 0.907485 O\n0.350919 0.428489 0.908349 O\n0.649081 0.571511 0.091651 O\n0.037162 0.252928 0.900872 O\n0.962838 0.747072 0.099128 O\n0.291943 0.368996 0.395674 O\n0.708057 0.631004 0.604326 O\n0.689625 0.564366 0.527890 O\n0.310375 0.435634 0.472110 O\n0.973437 0.030371 0.040651 O\n0.026563 0.969629 0.959349 O\n",
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],
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"volume": 723.098167758063,
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"formula_full": "Sr2 I4 O30",
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},
{
"id": "mp-554149",
"created_at": "2022-09-04T14:48:01.137553Z",
"structure_string": "Ba4 Na4 Fe8 F36\n1.0\n17.767035 0.000000 0.000000\n0.000000 5.582822 0.000000\n0.000000 5.284745 7.439114\nBa Na Fe F\n4 4 8 36\ndirect\n0.713790 0.347118 0.936060 Ba\n0.213790 0.652882 0.563940 Ba\n0.286210 0.652882 0.063940 Ba\n0.786210 0.347118 0.436060 Ba\n0.962811 0.533784 0.702991 Na\n0.462811 0.466216 0.797009 Na\n0.537189 0.533784 0.202991 Na\n0.037189 0.466216 0.297009 Na\n0.581325 0.013031 0.729876 Fe\n0.123294 0.188006 0.089727 Fe\n0.876706 0.811994 0.910273 Fe\n0.376706 0.188006 0.589727 Fe\n0.918675 0.013031 0.229876 Fe\n0.418675 0.986969 0.270124 Fe\n0.623294 0.811994 0.410273 Fe\n0.081325 0.986969 0.770124 Fe\n0.931671 0.825498 0.095846 F\n0.431671 0.174502 0.404154 F\n0.068329 0.174502 0.904154 F\n0.568329 0.825498 0.595846 F\n0.793129 0.609989 0.068790 F\n0.293129 0.390011 0.431210 F\n0.206871 0.390011 0.931210 F\n0.706871 0.609989 0.568790 F\n0.531120 0.995845 0.260157 F\n0.031120 0.004155 0.239843 F\n0.468880 0.004155 0.739843 F\n0.968880 0.995845 0.760157 F\n0.665763 0.194471 0.302565 F\n0.165763 0.805529 0.197435 F\n0.334237 0.805529 0.697435 F\n0.834237 0.194471 0.802565 F\n0.580870 0.186507 0.858465 F\n0.080870 0.813493 0.641535 F\n0.419130 0.813493 0.141535 F\n0.919130 0.186507 0.358465 F\n0.076350 0.584760 0.002611 F\n0.576350 0.415240 0.497389 F\n0.923650 0.415240 0.997389 F\n0.423650 0.584760 0.502611 F\n0.688063 0.992390 0.714468 F\n0.188063 0.007610 0.785532 F\n0.311937 0.007610 0.285532 F\n0.811937 0.992390 0.214468 F\n0.082879 0.381379 0.554881 F\n0.582879 0.618621 0.945119 F\n0.917121 0.618621 0.445119 F\n0.417121 0.381379 0.054881 F\n0.835484 0.790172 0.723536 F\n0.335484 0.209828 0.776464 F\n0.164516 0.209828 0.276464 F\n0.664516 0.790172 0.223536 F\n",
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],
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"density": 3.987635092155376,
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"volume": 737.8871599016375,
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"formula_full": "Ba4 Na4 Fe8 F36",
"formula_reduced": "BaNaFe2F9",
"formula_anonymous": "ABC2D9",
"energy": -310.17607516,
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"updated_at": "2021-11-28T01:38:30.406000Z",
"spacegroup": 14
},
{
"id": "mp-8122",
"created_at": "2022-09-04T14:48:01.170784Z",
"structure_string": "Er2 Cu2 Si2\n1.0\n2.065754 -3.577991 0.000000\n2.065754 3.577991 0.000000\n0.000000 0.000000 7.357150\nEr Cu Si\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.750000 Si\n",
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"density": 7.905653123433039,
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"volume": 108.75705840099486,
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"formula_full": "Er2 Cu2 Si2",
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{
"id": "mp-1192808",
"created_at": "2022-09-04T14:48:01.190033Z",
"structure_string": "Gd4 W4 Br4 O16\n1.0\n7.018475 0.000000 0.000000\n-0.371211 7.392841 0.000000\n-3.403255 -3.197474 10.228676\nGd W Br O\n4 4 4 16\ndirect\n0.649334 0.121740 0.730253 Gd\n0.350666 0.878260 0.269747 Gd\n0.387911 0.651707 0.768591 Gd\n0.612089 0.348293 0.231409 Gd\n0.732136 0.814145 0.133512 W\n0.267864 0.185855 0.866488 W\n0.771247 0.590771 0.628475 W\n0.228753 0.409229 0.371525 W\n0.261112 0.991763 0.517548 Br\n0.738888 0.008237 0.482452 Br\n0.195214 0.717419 0.981092 Br\n0.804786 0.282581 0.018908 Br\n0.665606 0.728630 0.958449 O\n0.334394 0.271370 0.041551 O\n0.002824 0.867249 0.206851 O\n0.997176 0.132751 0.793149 O\n0.625813 0.648603 0.200058 O\n0.374187 0.351397 0.799942 O\n0.392741 0.979197 0.817078 O\n0.607259 0.020803 0.182922 O\n0.040515 0.645102 0.674428 O\n0.959485 0.354898 0.325572 O\n0.709809 0.414813 0.701239 O\n0.290191 0.585187 0.298761 O\n0.670758 0.503606 0.451446 O\n0.329242 0.496394 0.548554 O\n0.656436 0.794663 0.700514 O\n0.343564 0.205337 0.299486 O\n",
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{
"id": "mp-726124",
"created_at": "2022-09-04T14:48:01.258337Z",
"structure_string": "Ni1 I2 O6\n1.0\n2.953698 -5.115955 0.000000\n2.953698 5.115955 0.000000\n0.000000 0.000000 5.171764\nNi I O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.666667 0.333333 0.051808 I\n0.333333 0.666667 0.948192 I\n0.348560 0.174280 0.220806 O\n0.825720 0.651440 0.220806 O\n0.825720 0.174280 0.220806 O\n0.651440 0.825720 0.779194 O\n0.174280 0.348560 0.779194 O\n0.174280 0.825720 0.779194 O\n",
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"formula_full": "Ni1 I2 O6",
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{
"id": "mp-1197431",
"created_at": "2022-09-04T14:48:01.273583Z",
"structure_string": "Zn16 As8 O48\n1.0\n8.012569 0.000000 0.000000\n0.000000 10.485872 0.000000\n0.000000 3.907807 13.167639\nZn As O\n16 8 48\ndirect\n0.540422 0.123068 0.407500 Zn\n0.040422 0.376932 0.592500 Zn\n0.459578 0.876932 0.592500 Zn\n0.959578 0.623068 0.407500 Zn\n0.832963 0.040431 0.283579 Zn\n0.332963 0.459569 0.716421 Zn\n0.167037 0.959569 0.716421 Zn\n0.667037 0.540431 0.283579 Zn\n0.289576 0.393173 0.369501 Zn\n0.789576 0.106827 0.630499 Zn\n0.710424 0.606827 0.630499 Zn\n0.210424 0.893173 0.369501 Zn\n0.835728 0.096320 0.050209 Zn\n0.335728 0.403680 0.949791 Zn\n0.164272 0.903680 0.949791 Zn\n0.664272 0.596320 0.050209 Zn\n0.563011 0.274713 0.156485 As\n0.063011 0.225287 0.843515 As\n0.436989 0.725287 0.843515 As\n0.936989 0.774713 0.156485 As\n0.929067 0.280475 0.398133 As\n0.429067 0.219525 0.601867 As\n0.070933 0.719525 0.601867 As\n0.570933 0.780475 0.398133 As\n0.457861 0.228823 0.268086 O\n0.957861 0.271177 0.731914 O\n0.542139 0.771177 0.731914 O\n0.042139 0.728823 0.268086 O\n0.666300 0.423680 0.141668 O\n0.166300 0.076320 0.858332 O\n0.333700 0.576320 0.858332 O\n0.833700 0.923680 0.141668 O\n0.715701 0.156753 0.153831 O\n0.215701 0.343247 0.846169 O\n0.284299 0.843247 0.846169 O\n0.784299 0.656753 0.153831 O\n0.433464 0.277289 0.056142 O\n0.933464 0.222711 0.943858 O\n0.566536 0.722711 0.943858 O\n0.066536 0.777289 0.056142 O\n0.446678 0.269673 0.470247 O\n0.946678 0.230327 0.529753 O\n0.553322 0.730327 0.529753 O\n0.053322 0.769673 0.470247 O\n0.852678 0.442214 0.363904 O\n0.352678 0.057786 0.636096 O\n0.147322 0.557786 0.636096 O\n0.647322 0.942214 0.363904 O\n0.789622 0.178121 0.361127 O\n0.289622 0.321879 0.638873 O\n0.210378 0.821879 0.638873 O\n0.710378 0.678121 0.361127 O\n0.116665 0.273400 0.341026 O\n0.616665 0.226600 0.658974 O\n0.883335 0.726600 0.658974 O\n0.383335 0.773400 0.341026 O\n0.052889 0.437842 0.119397 O\n0.552889 0.062158 0.880603 O\n0.947111 0.562158 0.880603 O\n0.447111 0.937842 0.119397 O\n0.138961 0.477758 0.446735 O\n0.638961 0.022242 0.553265 O\n0.861039 0.522242 0.553265 O\n0.361039 0.977758 0.446735 O\n0.063390 0.004100 0.271930 O\n0.563390 0.495900 0.728070 O\n0.936610 0.995900 0.728070 O\n0.436610 0.504100 0.271930 O\n0.311876 0.996274 0.099100 O\n0.811876 0.503726 0.900900 O\n0.688124 0.003726 0.900900 O\n0.188124 0.496274 0.099100 O\n",
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{
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{
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"structure_string": "Ba2 Mg12 Si2\n1.0\n4.950480 0.000000 0.000000\n0.000000 6.087459 0.000000\n0.000000 0.000000 14.270596\nBa Mg Si\n2 12 2\ndirect\n0.500000 0.500000 0.202178 Ba\n0.500000 0.000000 0.702178 Ba\n0.500000 0.242406 0.438377 Mg\n0.500000 0.757594 0.438377 Mg\n0.000000 0.755290 0.072970 Mg\n0.000000 0.244710 0.072970 Mg\n0.000000 0.000000 0.303129 Mg\n0.000000 0.500000 0.370960 Mg\n0.500000 0.742406 0.938377 Mg\n0.500000 0.257594 0.938377 Mg\n0.000000 0.255290 0.572970 Mg\n0.000000 0.744710 0.572970 Mg\n0.000000 0.500000 0.803129 Mg\n0.000000 0.000000 0.870960 Mg\n0.500000 0.000000 0.101035 Si\n0.500000 0.500000 0.601035 Si\n",
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"elements": [
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],
"chemical_system": "Ba-Mg-Si",
"density": 2.403546437199328,
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"volume": 430.0564552757084,
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"formula_full": "Ba2 Mg12 Si2",
"formula_reduced": "BaMg6Si",
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{
"id": "mp-1061855",
"created_at": "2022-09-04T14:48:01.433439Z",
"structure_string": "Dy1 Hg2\n1.0\n2.677834 -4.638144 0.000000\n2.677834 4.638144 0.000000\n0.000000 0.000000 3.447084\nDy Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.333333 0.666667 0.920512 Hg\n0.666667 0.333333 0.079488 Hg\n",
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"volume": 85.62680544265142,
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"formula_full": "Dy1 Hg2",
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"spacegroup": 164
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{
"id": "mp-23618",
"created_at": "2022-09-04T14:48:01.171424Z",
"structure_string": "Mn2 Ni2 Bi4 O12\n1.0\n2.742131 4.781116 0.000000\n-2.742131 4.781116 0.000000\n0.000000 2.969055 9.262264\nMn Ni Bi O\n2 2 4 12\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.763488 0.236512 0.750000 Ni\n0.236512 0.763488 0.250000 Ni\n0.905851 0.364611 0.377521 Bi\n0.635389 0.094149 0.122479 Bi\n0.094149 0.635389 0.622479 Bi\n0.364611 0.905851 0.877521 Bi\n0.896596 0.280302 0.920220 O\n0.719698 0.103404 0.579780 O\n0.103404 0.719698 0.079780 O\n0.280302 0.896596 0.420220 O\n0.620881 0.696566 0.112436 O\n0.303434 0.379119 0.387564 O\n0.808319 0.881655 0.339955 O\n0.118345 0.191681 0.160045 O\n0.881655 0.808319 0.839955 O\n0.191681 0.118345 0.660045 O\n0.696566 0.620881 0.612436 O\n0.379119 0.303434 0.887564 O\n",
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}