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{
"id": "mp-1087242",
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"structure_string": "Ce16 Se32\n1.0\n12.019971 -12.019971 0.000000\n12.019969 12.019969 0.000242\n-12.019795 0.000176 17.338130\nCe Se\n16 32\ndirect\n0.519147 0.325913 0.356074 Ce\n0.836928 0.030161 0.356075 Ce\n0.413072 0.719839 0.143925 Ce\n0.730853 0.424087 0.143926 Ce\n0.836927 0.325913 0.356074 Ce\n0.519146 0.030161 0.356075 Ce\n0.730854 0.719839 0.143925 Ce\n0.413073 0.424087 0.143926 Ce\n0.969838 0.163067 0.643921 Ce\n0.674082 0.480856 0.643921 Ce\n0.575918 0.269144 0.856079 Ce\n0.280162 0.586933 0.856079 Ce\n0.674082 0.163067 0.643921 Ce\n0.969839 0.480856 0.643921 Ce\n0.280161 0.269144 0.856079 Ce\n0.575918 0.586933 0.856079 Ce\n0.552515 0.447513 0.500017 Se\n0.947487 0.052488 0.499986 Se\n0.302513 0.697512 0.000014 Se\n0.697485 0.302487 -0.000017 Se\n0.947502 0.447513 0.500017 Se\n0.552499 0.052488 0.499986 Se\n0.697501 0.697512 0.000014 Se\n0.302498 0.302487 -0.000017 Se\n0.576682 0.433059 0.153363 Se\n0.576682 0.720281 0.153364 Se\n0.673318 0.029719 0.346636 Se\n0.673318 0.316941 0.346637 Se\n0.279707 0.423318 0.846636 Se\n0.566928 0.423318 0.846636 Se\n0.683072 0.326682 0.653364 Se\n0.970293 0.326682 0.653364 Se\n0.799126 0.584874 0.169765 Se\n0.370639 0.584874 0.169765 Se\n0.879361 0.165126 0.330235 Se\n0.450874 0.165126 0.330235 Se\n0.415122 0.629351 0.830245 Se\n0.415111 0.200847 0.830222 Se\n0.834889 0.549153 0.669778 Se\n0.834878 0.120649 0.669755 Se\n0.407175 0.375000 0.250000 Se\n0.842827 0.875000 0.250000 Se\n0.407173 0.875000 0.250000 Se\n0.842825 0.375000 0.250000 Se\n0.125006 0.157177 0.750010 Se\n0.624996 0.592823 0.749990 Se\n0.625004 0.157177 0.750010 Se\n0.124994 0.592823 0.749990 Se\n",
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"elements": [
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],
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"volume": 5010.0498698806405,
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"formula_full": "Ce16 Se32",
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"spacegroup": 141
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{
"id": "mp-1209678",
"created_at": "2022-09-04T14:48:10.193861Z",
"structure_string": "Sn2 Pt2 N8 Cl12\n1.0\n4.858217 -5.838297 0.000000\n4.858217 5.838297 0.000000\n0.000000 0.000000 12.264521\nSn Pt N Cl\n2 2 8 12\ndirect\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.147260 0.102563 0.122396 N\n0.852740 0.897437 0.877604 N\n0.352740 0.397437 0.622396 N\n0.397437 0.352740 0.377604 N\n0.647260 0.602563 0.377604 N\n0.602563 0.647260 0.622396 N\n0.102563 0.147260 0.877604 N\n0.897437 0.852740 0.122396 N\n0.825903 0.174097 0.386381 Cl\n0.174097 0.825903 0.613619 Cl\n0.674097 0.325903 0.886381 Cl\n0.325903 0.674097 0.113619 Cl\n0.823247 0.631135 0.107209 Cl\n0.176753 0.368865 0.892791 Cl\n0.676753 0.868865 0.607209 Cl\n0.868865 0.676753 0.392791 Cl\n0.323247 0.131135 0.392791 Cl\n0.131135 0.323247 0.607209 Cl\n0.631135 0.823247 0.892791 Cl\n0.368865 0.176753 0.107209 Cl\n",
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"elements": [
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"N",
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"volume": 695.7347255173344,
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"formula_full": "Sn2 Pt2 N8 Cl12",
"formula_reduced": "SnPt(N2Cl3)2",
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"spacegroup": 64
},
{
"id": "mp-1220710",
"created_at": "2022-09-04T14:48:10.334184Z",
"structure_string": "Nb12 Ge4\n1.0\n3.982433 -6.679299 0.000000\n3.982433 6.679299 0.000000\n0.000000 0.000000 5.402121\nNb Ge\n12 4\ndirect\n0.658498 0.333529 0.245669 Nb\n0.333529 0.658498 0.245669 Nb\n0.333529 0.658498 0.754331 Nb\n0.658498 0.333529 0.754331 Nb\n0.244257 0.000414 0.500000 Nb\n0.000414 0.244257 0.500000 Nb\n0.746827 0.746827 0.500000 Nb\n0.762418 0.005440 0.000000 Nb\n0.005440 0.762418 0.000000 Nb\n0.249981 0.249981 0.000000 Nb\n0.608218 0.999071 0.500000 Nb\n0.999071 0.608218 0.500000 Nb\n0.386652 0.386652 0.500000 Ge\n0.400397 0.996955 0.000000 Ge\n0.996955 0.400397 0.000000 Ge\n0.615327 0.615327 0.000000 Ge\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ge-Nb",
"density": 8.120573056657324,
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"volume": 287.3913327575641,
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"formula_full": "Nb12 Ge4",
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"formula_anonymous": "AB3",
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{
"id": "mp-1228293",
"created_at": "2022-09-04T14:48:09.063641Z",
"structure_string": "Ba4 Mn2 Ag2 As4 O17\n1.0\n5.993229 0.000000 0.000000\n0.040209 8.887232 0.000000\n0.056182 4.104830 8.710159\nBa Mn Ag As O\n4 2 2 4 17\ndirect\n0.239551 0.220488 0.893864 Ba\n0.767512 0.783321 0.096350 Ba\n0.248066 0.763908 0.766334 Ba\n0.764227 0.244614 0.231004 Ba\n0.495021 0.501359 0.499296 Mn\n0.998800 0.503111 0.498550 Mn\n0.253442 0.165929 0.498574 Ag\n0.748877 0.834084 0.496523 Ag\n0.252820 0.507742 0.179324 As\n0.746638 0.489518 0.822530 As\n0.279410 0.905038 0.294767 As\n0.759398 0.096976 0.693122 As\n0.492387 0.462772 0.291948 O\n0.989593 0.533167 0.712478 O\n0.507329 0.535458 0.709517 O\n0.008355 0.463551 0.288860 O\n0.253339 0.384069 0.082975 O\n0.748498 0.612898 0.919294 O\n0.246528 0.356455 0.581445 O\n0.744712 0.643398 0.414607 O\n0.249918 0.716466 0.060140 O\n0.744149 0.281011 0.943671 O\n0.242324 0.680358 0.405259 O\n0.752444 0.315398 0.603152 O\n0.799731 0.049038 0.537989 O\n0.302127 0.952371 0.457578 O\n0.981506 0.017484 0.815421 O\n0.522282 0.015582 0.798161 O\n0.017117 0.981434 0.210668 O\n",
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],
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"density": 5.1777740162707095,
"density_atomic": 0.0625092841078339,
"volume": 463.9310850204667,
"volume_molar": 9.633994127354406,
"formula_full": "Ba4 Mn2 Ag2 As4 O17",
"formula_reduced": "Ba4Mn2Ag2As4O17",
"formula_anonymous": "A2B2C4D4E17",
"energy": -197.81719882,
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"updated_at": "2021-11-28T01:38:34.389000Z",
"spacegroup": 1
},
{
"id": "mp-1207265",
"created_at": "2022-09-04T14:48:09.104203Z",
"structure_string": "La1 Cu2 Se1 O2\n1.0\n4.018100 0.000000 0.000000\n0.000000 4.018100 0.000000\n0.000000 0.000000 12.058340\nLa Cu Se O\n1 2 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.500000 0.500000 0.180523 Cu\n0.500000 0.500000 0.819477 Cu\n0.500000 0.500000 0.000000 Se\n0.500000 0.500000 0.671478 O\n0.500000 0.500000 0.328522 O\n",
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],
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"density_atomic": 0.030819262591838543,
"volume": 194.68343806476733,
"volume_molar": 19.540184461112847,
"formula_full": "La1 Cu2 Se1 O2",
"formula_reduced": "LaCu2SeO2",
"formula_anonymous": "ABC2D2",
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"spacegroup": 123
},
{
"id": "mp-1177673",
"created_at": "2022-09-04T14:48:09.105586Z",
"structure_string": "Li6 Fe4 P4 C4 O28\n1.0\n6.462443 0.000000 0.000000\n0.071494 9.416983 0.000000\n0.062205 4.635956 9.018815\nLi Fe P C O\n6 4 4 4 28\ndirect\n0.261617 0.330706 0.563686 Li\n0.253129 0.831045 0.067206 Li\n0.033719 0.484427 0.234206 Li\n0.966281 0.515573 0.765794 Li\n0.746871 0.168955 0.932794 Li\n0.738383 0.669294 0.436314 Li\n0.747587 0.740030 0.930827 Fe\n0.744173 0.229590 0.436691 Fe\n0.255827 0.770410 0.563309 Fe\n0.252413 0.259970 0.069173 Fe\n0.243759 0.648421 0.931147 P\n0.247917 0.153127 0.425895 P\n0.752083 0.846873 0.574105 P\n0.756241 0.351579 0.068853 P\n0.762316 0.335937 0.625395 C\n0.752150 0.830855 0.129669 C\n0.247850 0.169145 0.870331 C\n0.237684 0.664063 0.374605 C\n0.742950 0.936402 0.990387 O\n0.755549 0.440394 0.485392 O\n0.247846 0.139368 0.762162 O\n0.748121 0.187528 0.651652 O\n0.218799 0.629096 0.268221 O\n0.759344 0.681866 0.152017 O\n0.062506 0.745362 0.952890 O\n0.437511 0.733263 0.948924 O\n0.063925 0.257300 0.434507 O\n0.437168 0.242578 0.445157 O\n0.749256 0.856448 0.721341 O\n0.238662 0.980282 0.551926 O\n0.770104 0.360664 0.216740 O\n0.228879 0.474173 0.060589 O\n0.771121 0.525827 0.939411 O\n0.229896 0.639336 0.783260 O\n0.761338 0.019718 0.448074 O\n0.250744 0.143552 0.278659 O\n0.562832 0.757422 0.554843 O\n0.936075 0.742700 0.565493 O\n0.937494 0.254638 0.047110 O\n0.562489 0.266737 0.051076 O\n0.240656 0.318134 0.847983 O\n0.781201 0.370904 0.731779 O\n0.251879 0.812472 0.348348 O\n0.752154 0.860632 0.237838 O\n0.244451 0.559606 0.514608 O\n0.257050 0.063598 0.009613 O\n",
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"volume": 548.8554619343051,
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"formula_full": "Li6 Fe4 P4 C4 O28",
"formula_reduced": "Li3Fe2P2(CO7)2",
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{
"id": "mp-1184398",
"created_at": "2022-09-04T14:48:09.236004Z",
"structure_string": "Cs6 Mo4 Br2 O14\n1.0\n3.328183 -5.764581 0.000000\n3.328183 5.764581 0.000000\n0.000000 0.000000 16.944717\nCs Mo Br O\n6 4 2 14\ndirect\n0.333333 0.666667 0.954375 Cs\n0.666667 0.333333 0.454375 Cs\n0.666667 0.333333 0.045625 Cs\n0.333333 0.666667 0.545625 Cs\n0.666667 0.333333 0.750000 Cs\n0.333333 0.666667 0.250000 Cs\n0.000000 0.000000 0.863196 Mo\n0.000000 0.000000 0.363196 Mo\n0.000000 0.000000 0.136804 Mo\n0.000000 0.000000 0.636804 Mo\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n0.854804 0.709607 0.899721 O\n0.145196 0.290393 0.399721 O\n0.290393 0.145196 0.899721 O\n0.854804 0.145196 0.899721 O\n0.145196 0.854804 0.399721 O\n0.709607 0.854804 0.399721 O\n0.145196 0.290393 0.100279 O\n0.145196 0.854804 0.100279 O\n0.709607 0.854804 0.100279 O\n0.290393 0.145196 0.600279 O\n0.854804 0.145196 0.600279 O\n0.854804 0.709607 0.600279 O\n",
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{
"id": "mp-1214223",
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"structure_string": "C8 S8 N4 Cl12\n1.0\n6.089907 0.000000 0.000000\n0.000000 10.431634 0.000000\n0.000000 0.000000 11.763936\nC S N Cl\n8 8 4 12\ndirect\n0.296981 0.493471 0.174652 C\n0.203019 0.506529 0.674652 C\n0.703019 0.993471 0.325348 C\n0.796981 0.006529 0.825348 C\n0.162509 0.577871 0.110287 C\n0.337491 0.422129 0.610287 C\n0.837491 0.077871 0.389713 C\n0.662509 0.922129 0.889713 C\n0.040729 0.875495 0.435233 S\n0.459271 0.124505 0.935233 S\n0.959271 0.375495 0.064767 S\n0.540729 0.624505 0.564767 S\n0.220854 0.336831 0.169592 S\n0.279146 0.663169 0.669592 S\n0.779146 0.836831 0.330408 S\n0.720854 0.163169 0.830408 S\n0.006268 0.028633 0.444353 N\n0.493732 0.971367 0.944353 N\n0.993732 0.528633 0.055647 N\n0.506268 0.471367 0.555647 N\n0.283339 0.261367 0.601201 Cl\n0.216661 0.738633 0.101201 Cl\n0.716661 0.761367 0.898799 Cl\n0.783339 0.238633 0.398799 Cl\n0.038257 0.101903 0.098742 Cl\n0.461743 0.898097 0.598742 Cl\n0.961743 0.601903 0.401258 Cl\n0.538257 0.398097 0.901258 Cl\n0.477103 0.037870 0.252543 Cl\n0.022897 0.962130 0.752543 Cl\n0.522897 0.537870 0.247457 Cl\n0.977103 0.462130 0.747457 Cl\n",
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{
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{
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{
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{
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}