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{
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{
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{
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"structure_string": "Mg14 Nb1 Co1\n1.0\n6.307802 -0.000000 -0.000000\n-3.153901 5.462716 0.000000\n-0.000000 -0.000000 9.870918\nMg Nb Co\n14 1 1\ndirect\n0.164263 0.832131 0.125000 Mg\n0.174373 0.837186 0.625000 Mg\n0.667869 0.335737 0.125000 Mg\n0.662814 0.325627 0.625000 Mg\n0.667869 0.832131 0.125000 Mg\n0.662814 0.837186 0.625000 Mg\n0.322583 0.177417 0.366824 Mg\n0.322583 0.177417 0.883176 Mg\n0.322583 0.645168 0.366824 Mg\n0.322583 0.645168 0.883176 Mg\n0.854832 0.177417 0.366824 Mg\n0.854832 0.177417 0.883176 Mg\n0.833333 0.666667 0.382139 Mg\n0.833333 0.666667 0.867861 Mg\n0.166667 0.333333 0.625000 Nb\n0.166667 0.333333 0.125000 Co\n",
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"density_atomic": 0.04704091529079867,
"volume": 340.1294362809654,
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"formula_full": "Mg14 Nb1 Co1",
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"formula_anonymous": "ABC14",
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{
"id": "mp-971975",
"created_at": "2022-09-04T14:40:24.121091Z",
"structure_string": "Sr1 Hg1 O3\n1.0\n4.236171 0.000000 0.000000\n0.000000 4.236171 0.000000\n0.000000 0.000000 4.236171\nSr Hg O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density_atomic": 0.0657732884844724,
"volume": 76.01870174364761,
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"formula_full": "Sr1 Hg1 O3",
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"updated_at": "2021-11-28T01:34:53.112000Z",
"spacegroup": 221
},
{
"id": "mp-1206002",
"created_at": "2022-09-04T14:40:30.197398Z",
"structure_string": "Er6 Fe1 Bi2\n1.0\n4.121769 -7.139113 0.000000\n4.121769 7.139113 0.000000\n0.000000 0.000000 4.134230\nEr Fe Bi\n6 1 2\ndirect\n0.228393 0.000000 0.500000 Er\n0.000000 0.228393 0.500000 Er\n0.771607 0.771607 0.500000 Er\n0.610134 0.000000 0.000000 Er\n0.000000 0.610134 0.000000 Er\n0.389866 0.389866 0.000000 Er\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.500000 Bi\n0.666667 0.333333 0.500000 Bi\n",
"nsites": 9,
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"elements": [
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"volume": 243.30584066995576,
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"formula_full": "Er6 Fe1 Bi2",
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"formula_anonymous": "AB2C6",
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},
{
"id": "mp-867918",
"created_at": "2022-09-04T14:40:20.151543Z",
"structure_string": "Er1 Pa1 Ru2\n1.0\n0.000000 3.414949 3.414949\n3.414949 0.000000 3.414949\n3.414949 3.414949 0.000000\nEr Pa Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Pa\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"updated_at": "2021-11-28T01:34:53.113000Z",
"spacegroup": 225
},
{
"id": "mp-1189340",
"created_at": "2022-09-04T14:40:22.413923Z",
"structure_string": "Fe12 P6\n1.0\n0.000000 0.000000 -6.051285\n6.516672 0.000000 0.000000\n-3.258336 -5.053934 3.025643\nFe P\n12 6\ndirect\n0.011074 0.588989 0.740573 Fe\n0.270502 0.411011 0.259427 Fe\n0.011074 0.151583 0.740573 Fe\n0.270502 0.848417 0.259427 Fe\n0.748081 0.217183 0.000000 Fe\n0.748081 0.782817 0.000000 Fe\n0.981179 0.700671 0.401341 Fe\n0.579838 0.299329 0.598659 Fe\n0.062517 0.208368 0.416737 Fe\n0.645780 0.791632 0.583263 Fe\n0.427912 0.500000 0.000000 Fe\n0.385148 0.000000 0.000000 Fe\n0.344326 0.603720 0.669036 P\n0.675291 0.396280 0.330964 P\n0.344326 0.065316 0.669036 P\n0.675291 0.934684 0.330964 P\n0.952953 0.500000 0.000000 P\n0.032125 0.000000 0.000000 P\n",
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"elements": [
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"density": 7.131994240267425,
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"volume": 199.29804389206151,
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"formula_full": "Fe12 P6",
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{
"id": "mp-1229279",
"created_at": "2022-09-04T14:40:10.937974Z",
"structure_string": "Ba4 Se4 S16 O31\n1.0\n10.734121 0.000000 0.000000\n0.000000 5.333838 0.000000\n0.000000 0.027042 22.147654\nBa Se S O\n4 4 16 31\ndirect\n0.500000 0.704168 0.544203 Ba\n0.500000 0.206782 0.953278 Ba\n0.000000 0.294077 0.454570 Ba\n0.000000 0.794409 0.045828 Ba\n0.500000 0.054345 0.330465 Se\n0.500000 0.555332 0.168483 Se\n0.000000 0.945857 0.669438 Se\n0.000000 0.445202 0.831050 Se\n0.258242 0.809986 0.409303 S\n0.742020 0.310008 0.090376 S\n0.756890 0.191376 0.590775 S\n0.241908 0.689862 0.909547 S\n0.243110 0.191376 0.590775 S\n0.758092 0.689862 0.909547 S\n0.741758 0.809986 0.409303 S\n0.257980 0.310008 0.090376 S\n0.335965 0.811976 0.318190 S\n0.663903 0.313113 0.181589 S\n0.836212 0.189549 0.681311 S\n0.163938 0.687776 0.818469 S\n0.163788 0.189549 0.681311 S\n0.836062 0.687776 0.818469 S\n0.664035 0.811976 0.318190 S\n0.336097 0.313113 0.181589 S\n0.349964 0.678606 0.446382 O\n0.650736 0.178226 0.053414 O\n0.848209 0.318154 0.552683 O\n0.150677 0.821554 0.946562 O\n0.151791 0.318154 0.552683 O\n0.849323 0.821554 0.946562 O\n0.650036 0.678606 0.446382 O\n0.349264 0.178226 0.053414 O\n0.237878 0.072164 0.425408 O\n0.762404 0.572471 0.074327 O\n0.733241 0.929210 0.575359 O\n0.262342 0.427490 0.925697 O\n0.266759 0.929210 0.575359 O\n0.737658 0.427490 0.925697 O\n0.762122 0.072164 0.425408 O\n0.237596 0.572471 0.074327 O\n0.500000 0.205035 0.494590 O\n0.500000 0.701421 0.009212 O\n0.000000 0.796380 0.507752 O\n0.000000 0.296657 0.992281 O\n0.143593 0.668253 0.397844 O\n0.857021 0.169231 0.102237 O\n0.643244 0.336986 0.602531 O\n0.356969 0.830811 0.897838 O\n0.356756 0.336986 0.602531 O\n0.643031 0.830811 0.897838 O\n0.856407 0.668253 0.397844 O\n0.142979 0.169231 0.102237 O\n0.500000 0.350886 0.826804 O\n0.000000 0.148490 0.325443 O\n0.000000 0.648355 0.174620 O\n",
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"formula_full": "Ba4 Se4 S16 O31",
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{
"id": "mp-1200524",
"created_at": "2022-09-04T14:40:18.582357Z",
"structure_string": "H18 C2 N12 Cl2\n1.0\n0.000000 0.000000 -6.857761\n-3.887424 -6.733391 0.000000\n-3.887300 6.733319 0.000000\nH C N Cl\n18 2 12 2\ndirect\n0.750000 0.159540 0.853177 H\n0.750000 0.146824 0.306432 H\n0.750000 0.693677 0.840504 H\n0.250000 0.840460 0.146823 H\n0.250000 0.853176 0.693568 H\n0.250000 0.306323 0.159496 H\n0.870920 0.850521 0.575098 H\n0.870914 0.424909 0.275423 H\n0.870917 0.724560 0.149504 H\n0.370920 0.149479 0.424902 H\n0.370914 0.575091 0.724577 H\n0.370917 0.275440 0.850496 H\n0.129080 0.149479 0.424902 H\n0.129086 0.575091 0.724577 H\n0.129083 0.275440 0.850496 H\n0.629080 0.850521 0.575098 H\n0.629086 0.424909 0.275423 H\n0.629083 0.724560 0.149504 H\n0.750000 0.000116 0.000233 C\n0.250000 0.999884 0.999767 C\n0.750000 0.020425 0.838563 N\n0.750000 0.161252 0.181622 N\n0.750000 0.818185 0.979544 N\n0.250000 0.979575 0.161437 N\n0.250000 0.838748 0.818378 N\n0.250000 0.181815 0.020456 N\n0.750000 0.848341 0.651200 N\n0.750000 0.348852 0.197189 N\n0.750000 0.802839 0.151708 N\n0.250000 0.151659 0.348800 N\n0.250000 0.651148 0.802811 N\n0.250000 0.197161 0.848292 N\n0.750000 0.333371 0.666681 Cl\n0.250000 0.666629 0.333319 Cl\n",
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"spacegroup": 176
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{
"id": "mp-753611",
"created_at": "2022-09-04T14:40:28.724921Z",
"structure_string": "P4 Cl12 O4\n1.0\n5.969239 0.000000 0.000000\n0.000000 9.504725 0.000000\n0.000000 0.000000 12.104269\nP Cl O\n4 12 4\ndirect\n0.868040 0.759309 0.179279 P\n0.368040 0.259309 0.320721 P\n0.868040 0.740691 0.679279 P\n0.368040 0.240691 0.820721 P\n0.095583 0.750230 0.057319 Cl\n0.672864 0.923313 0.137213 Cl\n0.674506 0.589492 0.153932 Cl\n0.174506 0.089492 0.346068 Cl\n0.172864 0.423313 0.362787 Cl\n0.595583 0.250230 0.442681 Cl\n0.095583 0.749770 0.557319 Cl\n0.672864 0.576687 0.637213 Cl\n0.674506 0.910508 0.653932 Cl\n0.174506 0.410508 0.846068 Cl\n0.172864 0.076687 0.862787 Cl\n0.595583 0.249770 0.942681 Cl\n0.462976 0.268792 0.208684 O\n0.962976 0.768792 0.291316 O\n0.462976 0.231208 0.708684 O\n0.962976 0.731208 0.791316 O\n",
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{
"id": "mp-1098064",
"created_at": "2022-09-04T14:40:15.777857Z",
"structure_string": "Cs1 Hf1 Mg14 O15\n1.0\n4.165239 0.000000 0.000000\n0.000000 8.396896 0.000000\n0.000000 0.000000 11.616232\nCs Hf Mg O\n1 1 14 15\ndirect\n0.000000 0.000000 0.933257 Cs\n0.000000 0.500000 0.468186 Hf\n0.000000 0.500000 0.046027 Mg\n0.000000 0.000000 0.475308 Mg\n0.500000 0.754962 0.085461 Mg\n0.500000 0.245038 0.085461 Mg\n0.500000 0.760238 0.471380 Mg\n0.500000 0.239762 0.471380 Mg\n0.500000 0.000000 0.661021 Mg\n0.500000 0.500000 0.730351 Mg\n0.500000 0.000000 0.265980 Mg\n0.500000 0.500000 0.257140 Mg\n0.000000 0.752039 0.673270 Mg\n0.000000 0.247961 0.673270 Mg\n0.000000 0.765635 0.255049 Mg\n0.000000 0.234365 0.255049 Mg\n0.000000 0.000000 0.663846 O\n0.000000 0.000000 0.302444 O\n0.000000 0.500000 0.295318 O\n0.500000 0.750330 0.672322 O\n0.500000 0.249670 0.672322 O\n0.500000 0.748604 0.283982 O\n0.500000 0.251396 0.283982 O\n0.500000 0.000000 0.092912 O\n0.500000 0.500000 0.084227 O\n0.500000 0.000000 0.481936 O\n0.500000 0.500000 0.467015 O\n0.000000 0.729841 0.084978 O\n0.000000 0.270159 0.084978 O\n0.000000 0.743853 0.486072 O\n0.000000 0.256147 0.486072 O\n",
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{
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],
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{
"id": "mp-1205089",
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"structure_string": "Ca8 Si4 O24\n1.0\n5.699389 0.000000 0.000000\n-0.970614 8.382705 0.000000\n-0.231802 -0.059395 10.864873\nCa Si O\n8 4 24\ndirect\n0.781412 0.818705 0.116747 Ca\n0.218588 0.181295 0.883253 Ca\n0.296057 0.814902 0.386745 Ca\n0.703943 0.185098 0.613255 Ca\n0.258591 0.479537 0.126857 Ca\n0.741409 0.520463 0.873143 Ca\n0.760802 0.478817 0.370087 Ca\n0.239198 0.521183 0.629913 Ca\n0.201190 0.243203 0.429627 Si\n0.798810 0.756797 0.570373 Si\n0.723038 0.244569 0.064186 Si\n0.276962 0.755431 0.935814 Si\n0.039315 0.657963 0.239301 O\n0.960685 0.342037 0.760699 O\n0.536192 0.654468 0.256949 O\n0.463808 0.345532 0.743051 O\n0.703067 0.053883 0.020974 O\n0.296933 0.946117 0.979026 O\n0.190650 0.052044 0.468709 O\n0.809350 0.947956 0.531291 O\n0.193215 0.282941 0.281113 O\n0.806785 0.717059 0.718887 O\n0.757665 0.286091 0.211908 O\n0.242335 0.713909 0.788092 O\n0.499555 0.329634 0.012022 O\n0.500445 0.670366 0.987978 O\n0.968573 0.328713 0.001479 O\n0.031427 0.671287 0.998521 O\n0.171125 0.919429 0.188430 O\n0.828875 0.080571 0.811570 O\n0.660390 0.913194 0.307434 O\n0.339610 0.086806 0.692566 O\n0.004825 0.671106 0.502147 O\n0.995175 0.328894 0.497853 O\n0.463635 0.324366 0.475547 O\n0.536365 0.675634 0.524453 O\n",
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],
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"density": 2.613414450470223,
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}
]
}