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{
"id": "mp-1193126",
"created_at": "2022-09-04T14:46:30.510464Z",
"structure_string": "Bi2 Mo4 O20\n1.0\n0.263032 0.000000 5.684942\n5.541427 0.000000 -2.204446\n0.000000 11.550917 0.000000\nBi Mo O\n2 4 20\ndirect\n0.628534 0.263387 0.250000 Bi\n0.371466 0.736613 0.750000 Bi\n0.192648 0.651228 0.403880 Mo\n0.807352 0.348772 0.903880 Mo\n0.807352 0.348772 0.596120 Mo\n0.192648 0.651228 0.096120 Mo\n0.901333 0.058912 0.250000 O\n0.098667 0.941088 0.750000 O\n0.025264 0.590286 0.250000 O\n0.974736 0.409714 0.750000 O\n0.846023 0.374685 0.432143 O\n0.153977 0.625315 0.932143 O\n0.153977 0.625315 0.567857 O\n0.846023 0.374685 0.067857 O\n0.948729 0.887830 0.416418 O\n0.051271 0.112170 0.916418 O\n0.051271 0.112170 0.583582 O\n0.948729 0.887830 0.083582 O\n0.400042 0.497460 0.376353 O\n0.599958 0.502540 0.876353 O\n0.599958 0.502540 0.623647 O\n0.400042 0.497460 0.123647 O\n0.382156 0.953972 0.379456 O\n0.617844 0.046028 0.879456 O\n0.617844 0.046028 0.620544 O\n0.382156 0.953972 0.120544 O\n",
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{
"id": "mp-1190807",
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"structure_string": "Nd6 Mn2 Ga2 S14\n1.0\n5.040700 -8.730748 0.000000\n5.040700 8.730748 0.000000\n0.000000 0.000000 6.062967\nNd Mn Ga S\n6 2 2 14\ndirect\n0.765567 0.140203 0.248486 Nd\n0.374636 0.234433 0.248486 Nd\n0.859797 0.625364 0.248486 Nd\n0.234433 0.859797 0.748486 Nd\n0.625364 0.765567 0.748486 Nd\n0.140203 0.374636 0.748486 Nd\n0.000000 0.000000 0.023827 Mn\n0.000000 0.000000 0.523827 Mn\n0.666667 0.333333 0.670900 Ga\n0.333333 0.666667 0.170900 Ga\n0.852212 0.090266 0.785481 S\n0.238055 0.147788 0.785481 S\n0.909734 0.761945 0.785481 S\n0.147788 0.909734 0.285481 S\n0.761945 0.852212 0.285481 S\n0.090266 0.238055 0.285481 S\n0.903564 0.419860 0.516543 S\n0.516296 0.096436 0.516543 S\n0.580140 0.483704 0.516543 S\n0.096436 0.580140 0.016543 S\n0.483704 0.903564 0.016543 S\n0.419860 0.516296 0.016543 S\n0.666667 0.333333 0.041779 S\n0.333333 0.666667 0.541779 S\n",
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"elements": [
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"volume": 533.6512169857184,
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"formula_full": "Nd6 Mn2 Ga2 S14",
"formula_reduced": "Nd3MnGaS7",
"formula_anonymous": "ABC3D7",
"energy": -154.77183354,
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"spacegroup": 173
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{
"id": "mp-31979",
"created_at": "2022-09-04T14:48:26.488273Z",
"structure_string": "Li4 Mn2 P8 O24\n1.0\n9.542428 0.000000 0.000000\n0.000000 7.613111 0.000000\n0.000000 4.816354 7.306755\nLi Mn P O\n4 2 8 24\ndirect\n0.652923 0.782460 0.334874 Li\n0.152923 0.217540 0.165126 Li\n0.347077 0.217540 0.665126 Li\n0.847077 0.782460 0.834874 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.397968 0.546393 0.271417 P\n0.788289 0.214133 0.616737 P\n0.288289 0.785867 0.883263 P\n0.102032 0.546393 0.771417 P\n0.211711 0.785867 0.383263 P\n0.897968 0.453607 0.228583 P\n0.711711 0.214133 0.116737 P\n0.602032 0.453607 0.728583 P\n0.325083 0.896735 0.415914 O\n0.358953 0.600040 0.070413 O\n0.969113 0.652878 0.763838 O\n0.764308 0.354882 0.188843 O\n0.883946 0.689032 0.100043 O\n0.264308 0.645118 0.311157 O\n0.174917 0.896735 0.915914 O\n0.599879 0.071012 0.248776 O\n0.530887 0.652878 0.263838 O\n0.099879 0.928988 0.251224 O\n0.900121 0.071012 0.748776 O\n0.141047 0.600040 0.570413 O\n0.825083 0.103265 0.084086 O\n0.400121 0.928988 0.751224 O\n0.235692 0.645118 0.811157 O\n0.469113 0.347122 0.736162 O\n0.735692 0.354882 0.688843 O\n0.674917 0.103265 0.584086 O\n0.858953 0.399960 0.429587 O\n0.641047 0.399960 0.929587 O\n0.030887 0.347122 0.236162 O\n0.116054 0.310968 0.899957 O\n0.383946 0.310968 0.399957 O\n0.616054 0.689032 0.600043 O\n",
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"elements": [
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"formula_full": "Li4 Mn2 P8 O24",
"formula_reduced": "Li2Mn(PO3)4",
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"spacegroup": 14
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{
"id": "mp-1517736",
"created_at": "2022-09-04T14:46:52.092563Z",
"structure_string": "K1 Eu1 W2 O6\n1.0\n0.000000 -4.077159 -4.077159\n4.077159 -0.000000 -4.077159\n4.077159 -4.077159 0.000000\nK Eu W O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 -0.000000 0.000000 Eu\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.750000 W\n0.000000 -0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n",
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"elements": [
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],
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"density": 8.020735017358565,
"density_atomic": 0.07377293459190125,
"volume": 135.55106700469787,
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"formula_full": "K1 Eu1 W2 O6",
"formula_reduced": "KEu(WO3)2",
"formula_anonymous": "ABC2D6",
"energy": -89.78216796000001,
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"spacegroup": 225
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{
"id": "mp-676241",
"created_at": "2022-09-04T14:39:22.629766Z",
"structure_string": "Fe2 Cl6\n1.0\n3.755022 0.000000 0.000000\n-1.673611 7.404863 0.000000\n-0.632853 -0.941632 8.804545\nFe Cl\n2 6\ndirect\n0.417350 0.493254 0.140954 Fe\n0.614899 0.789541 0.660606 Fe\n0.178344 0.231520 0.204887 Cl\n0.675321 0.993388 0.509791 Cl\n0.011906 0.671880 0.214510 Cl\n0.426988 0.457870 0.899783 Cl\n0.163135 0.847312 0.814779 Cl\n0.530908 0.523986 0.536756 Cl\n",
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"elements": [
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],
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"density": 2.2004130998570646,
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"volume": 244.81410220315692,
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"formula_full": "Fe2 Cl6",
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"spacegroup": 1
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{
"id": "mp-1101261",
"created_at": "2022-09-04T14:47:33.506712Z",
"structure_string": "V2 Cr4 O12\n1.0\n4.553329 0.000000 0.000000\n0.000000 4.553329 0.000000\n0.000000 0.000000 8.856732\nV Cr O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.333955 Cr\n0.000000 0.000000 0.666045 Cr\n0.500000 0.500000 0.166045 Cr\n0.500000 0.500000 0.833955 Cr\n0.194628 0.805372 0.160440 O\n0.199779 0.800221 0.500000 O\n0.194628 0.805372 0.839560 O\n0.300221 0.300221 0.000000 O\n0.305372 0.305372 0.339560 O\n0.305372 0.305372 0.660440 O\n0.699779 0.699779 0.000000 O\n0.694628 0.694628 0.339560 O\n0.694628 0.694628 0.660440 O\n0.805372 0.194628 0.160440 O\n0.800221 0.199779 0.500000 O\n0.805372 0.194628 0.839560 O\n",
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"formula_full": "V2 Cr4 O12",
"formula_reduced": "VCr2O6",
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"spacegroup": 136
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{
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"structure_string": "Na4 Fe2 P2 C2 O14\n1.0\n6.576798 0.000000 0.000000\n0.000000 5.264143 0.000000\n0.000000 0.208630 9.050160\nNa Fe P C O\n4 2 2 2 14\ndirect\n0.504007 0.762573 0.773668 Na\n0.995993 0.762573 0.773668 Na\n0.495993 0.237427 0.226332 Na\n0.004007 0.237427 0.226332 Na\n0.250000 0.214334 0.642757 Fe\n0.750000 0.785666 0.357243 Fe\n0.750000 0.282798 0.572586 P\n0.250000 0.717202 0.427414 P\n0.250000 0.273241 0.918581 C\n0.750000 0.726759 0.081419 C\n0.750000 0.689919 0.945084 O\n0.250000 0.048391 0.859027 O\n0.250000 0.461114 0.818502 O\n0.940946 0.203650 0.661547 O\n0.559054 0.203650 0.661547 O\n0.250000 0.847471 0.580399 O\n0.750000 0.578849 0.545509 O\n0.250000 0.421151 0.454491 O\n0.750000 0.152529 0.419601 O\n0.440946 0.796350 0.338453 O\n0.059054 0.796350 0.338453 O\n0.750000 0.538886 0.181498 O\n0.750000 0.951609 0.140973 O\n0.250000 0.310081 0.054916 O\n",
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{
"id": "mp-1213740",
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"structure_string": "Cr2 Ni2 Ag4 F14\n1.0\n-3.724445 3.857860 5.277797\n3.724445 -3.857860 5.277797\n3.724445 3.857860 -5.277797\nCr Ni Ag F\n2 2 4 14\ndirect\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.866153 0.593624 0.272530 F\n0.178906 0.906376 0.272530 F\n0.200542 0.818207 0.775575 F\n0.457368 0.681793 0.382335 F\n0.457368 0.075033 0.775575 F\n0.200542 0.424967 0.382335 F\n0.799458 0.575033 0.617665 F\n0.542632 0.924967 0.224425 F\n0.542632 0.318207 0.617665 F\n0.799458 0.181793 0.224425 F\n0.415002 0.250000 0.165002 F\n0.133847 0.406376 0.727470 F\n0.821094 0.093624 0.727470 F\n0.584998 0.750000 0.834998 F\n",
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{
"id": "mp-766231",
"created_at": "2022-09-04T14:40:26.985550Z",
"structure_string": "Li12 V6 Si12 O36\n1.0\n7.176234 0.000000 0.000000\n0.000000 10.140038 0.000000\n0.000000 0.000000 10.146945\nLi V Si O\n12 6 12 36\ndirect\n0.502845 0.500378 0.000000 Li\n0.249569 0.246522 0.000000 Li\n0.698061 0.548973 0.782583 Li\n0.250169 0.493156 0.780116 Li\n0.749831 0.993156 0.719884 Li\n0.301939 0.048973 0.717417 Li\n0.750431 0.746522 0.500000 Li\n0.497155 0.000378 0.500000 Li\n0.301939 0.048973 0.282583 Li\n0.749831 0.993156 0.280116 Li\n0.250169 0.493156 0.219884 Li\n0.698061 0.548973 0.217417 Li\n0.020377 0.985166 0.000000 V\n0.752619 0.755010 0.000000 V\n0.272116 0.746134 0.000000 V\n0.979623 0.485166 0.500000 V\n0.727884 0.246134 0.500000 V\n0.247381 0.255010 0.500000 V\n0.012656 0.465523 0.000000 Si\n0.492659 0.042777 0.000000 Si\n0.978410 0.243210 0.774314 Si\n0.537404 0.259620 0.777856 Si\n0.462596 0.759620 0.722144 Si\n0.021590 0.743210 0.725686 Si\n0.507341 0.542777 0.500000 Si\n0.987344 0.965523 0.500000 Si\n0.021590 0.743210 0.274314 Si\n0.462596 0.759620 0.277856 Si\n0.537404 0.259620 0.222144 Si\n0.978410 0.243210 0.225686 Si\n0.698050 0.975685 0.000000 O\n0.811941 0.536927 0.000000 O\n0.314999 0.945295 0.000000 O\n0.205037 0.548637 0.000000 O\n0.441560 0.148060 0.877399 O\n0.053680 0.363748 0.872814 O\n0.992319 0.797995 0.874705 O\n0.523347 0.711578 0.868897 O\n0.489198 0.408489 0.821877 O\n0.072779 0.105285 0.818118 O\n0.756070 0.219860 0.796822 O\n0.243930 0.719860 0.703178 O\n0.927221 0.605285 0.681882 O\n0.510802 0.908489 0.678123 O\n0.476653 0.211578 0.631103 O\n0.007681 0.297995 0.625295 O\n0.946320 0.863748 0.627186 O\n0.558440 0.648060 0.622601 O\n0.301950 0.475685 0.500000 O\n0.685001 0.445295 0.500000 O\n0.188059 0.036927 0.500000 O\n0.794963 0.048637 0.500000 O\n0.558440 0.648060 0.377399 O\n0.946320 0.863748 0.372814 O\n0.007681 0.297995 0.374705 O\n0.476653 0.211578 0.368897 O\n0.510802 0.908489 0.321877 O\n0.927221 0.605285 0.318118 O\n0.243930 0.719860 0.296822 O\n0.756070 0.219860 0.203178 O\n0.072779 0.105285 0.181882 O\n0.489198 0.408489 0.178123 O\n0.523347 0.711578 0.131103 O\n0.992319 0.797995 0.125295 O\n0.053680 0.363748 0.127186 O\n0.441560 0.148060 0.122601 O\n",
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{
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{
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{
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"structure_string": "Na6 Fe2 Si2 C2 O14\n1.0\n6.612716 0.000000 0.000000\n0.000000 5.254212 0.000000\n0.000000 0.105317 9.011696\nNa Fe Si C O\n6 2 2 2 14\ndirect\n0.750000 0.237810 0.912163 Na\n0.992163 0.743857 0.734397 Na\n0.507837 0.743857 0.734397 Na\n0.492163 0.256143 0.265603 Na\n0.007837 0.256143 0.265603 Na\n0.250000 0.762190 0.087837 Na\n0.250000 0.209943 0.644498 Fe\n0.750000 0.790057 0.355502 Fe\n0.750000 0.293080 0.579929 Si\n0.250000 0.706920 0.420071 Si\n0.250000 0.266525 0.937614 C\n0.750000 0.733475 0.062386 C\n0.750000 0.708067 0.920042 O\n0.250000 0.041792 0.877909 O\n0.250000 0.464815 0.849183 O\n0.948890 0.225310 0.683444 O\n0.551110 0.225310 0.683444 O\n0.750000 0.603275 0.543045 O\n0.250000 0.859169 0.577701 O\n0.750000 0.140831 0.422299 O\n0.250000 0.396725 0.456955 O\n0.448890 0.774690 0.316556 O\n0.051110 0.774690 0.316556 O\n0.750000 0.535185 0.150817 O\n0.750000 0.958208 0.122091 O\n0.250000 0.291933 0.079958 O\n",
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}