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{
"id": "mp-1111465",
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"structure_string": "Rb2 Nb1 Au1 F6\n1.0\n0.000000 5.114825 5.114825\n5.114825 0.000000 5.114825\n5.114825 5.114825 0.000000\nRb Nb Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Au\n0.810419 0.189581 0.189581 F\n0.189581 0.189581 0.810419 F\n0.189581 0.810419 0.810419 F\n0.189581 0.810419 0.189581 F\n0.810419 0.189581 0.810419 F\n0.810419 0.810419 0.189581 F\n",
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{
"id": "mp-556808",
"created_at": "2022-09-04T14:42:02.781710Z",
"structure_string": "Rb10 Nb10 B20 O60\n1.0\n20.224240 0.000000 0.000000\n0.000000 7.521840 0.000000\n0.000000 7.516286 9.629844\nRb Nb B O\n10 10 20 60\ndirect\n0.593094 0.382568 0.105686 Rb\n0.406906 0.382568 0.605686 Rb\n0.606676 0.402888 0.600245 Rb\n0.006912 0.396397 0.600605 Rb\n0.793293 0.389009 0.105096 Rb\n0.993088 0.396397 0.100605 Rb\n0.393324 0.402888 0.100245 Rb\n0.806864 0.389147 0.596979 Rb\n0.193136 0.389147 0.096979 Rb\n0.206707 0.389009 0.605096 Rb\n0.333902 0.010527 0.500405 Nb\n0.732308 0.998295 0.498940 Nb\n0.466662 0.983885 0.000094 Nb\n0.666098 0.010527 0.000405 Nb\n0.931999 0.002510 0.496986 Nb\n0.867062 0.979528 0.997708 Nb\n0.068001 0.002510 0.996986 Nb\n0.132938 0.979528 0.497708 Nb\n0.267692 0.998295 0.998940 Nb\n0.533338 0.983885 0.500094 Nb\n0.297802 0.557730 0.293842 B\n0.897354 0.839028 0.793750 B\n0.505948 0.860598 0.789849 B\n0.702198 0.557730 0.793842 B\n0.092496 0.551546 0.793637 B\n0.290388 0.860679 0.793076 B\n0.509937 0.534037 0.287651 B\n0.709612 0.860679 0.293076 B\n0.689903 0.899763 0.780239 B\n0.894022 0.528679 0.774796 B\n0.494052 0.860598 0.289849 B\n0.099615 0.899845 0.775681 B\n0.695670 0.540948 0.282858 B\n0.907504 0.551546 0.293637 B\n0.490063 0.534037 0.787651 B\n0.310097 0.899763 0.280239 B\n0.900385 0.899845 0.275681 B\n0.304330 0.540948 0.782858 B\n0.105978 0.528679 0.274796 B\n0.102646 0.839028 0.293750 B\n0.933312 0.338546 0.374147 O\n0.291343 0.318614 0.849465 O\n0.328185 0.671361 0.650599 O\n0.911333 0.990195 0.342473 O\n0.118586 0.646609 0.665839 O\n0.109966 0.610580 0.351516 O\n0.684188 0.337552 0.870295 O\n0.118031 0.035720 0.639524 O\n0.507981 0.631572 0.356042 O\n0.910194 0.666378 0.351171 O\n0.089334 0.663832 0.137487 O\n0.330508 0.975949 0.351507 O\n0.890034 0.610580 0.851516 O\n0.121103 0.306726 0.342775 O\n0.510001 0.647726 0.653473 O\n0.671815 0.671361 0.150599 O\n0.309946 0.664402 0.354325 O\n0.534615 0.319358 0.362664 O\n0.088667 0.990195 0.842473 O\n0.925879 0.993333 0.667521 O\n0.686615 0.021164 0.162356 O\n0.089806 0.666378 0.851171 O\n0.820606 0.044195 0.497294 O\n0.979215 0.971556 0.995863 O\n0.736119 0.915910 0.371811 O\n0.708937 0.628679 0.354636 O\n0.881414 0.646609 0.165839 O\n0.315812 0.337552 0.370295 O\n0.873750 0.896241 0.872654 O\n0.263881 0.915910 0.871811 O\n0.292324 0.045700 0.143806 O\n0.730105 0.666537 0.666038 O\n0.423210 0.034019 0.503312 O\n0.509174 0.941369 0.360289 O\n0.690054 0.664402 0.854325 O\n0.621899 0.943985 0.497871 O\n0.881969 0.035720 0.139524 O\n0.489999 0.647726 0.153473 O\n0.910666 0.663832 0.637487 O\n0.467274 0.998656 0.160294 O\n0.066688 0.338546 0.874147 O\n0.222550 0.978327 0.502131 O\n0.532726 0.998656 0.660294 O\n0.291063 0.628679 0.854636 O\n0.020785 0.971556 0.495863 O\n0.708657 0.318614 0.349465 O\n0.492019 0.631572 0.856042 O\n0.777450 0.978327 0.002131 O\n0.074121 0.993333 0.167521 O\n0.878897 0.306726 0.842775 O\n0.465385 0.319358 0.862664 O\n0.313385 0.021164 0.662356 O\n0.576790 0.034019 0.003312 O\n0.490826 0.941369 0.860289 O\n0.126250 0.896241 0.372654 O\n0.669492 0.975949 0.851507 O\n0.269895 0.666537 0.166038 O\n0.707676 0.045700 0.643806 O\n0.378101 0.943985 0.997871 O\n0.179394 0.044195 0.997294 O\n",
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"elements": [
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"B",
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],
"chemical_system": "B-Nb-O-Rb",
"density": 3.3551687520634346,
"density_atomic": 0.06826285478325862,
"volume": 1464.9255487118137,
"volume_molar": 8.821987857262778,
"formula_full": "Rb10 Nb10 B20 O60",
"formula_reduced": "RbNb(BO3)2",
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"energy": -830.5962262200002,
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"updated_at": "2021-11-28T01:35:36.754000Z",
"spacegroup": 7
},
{
"id": "mp-728976",
"created_at": "2022-09-04T14:47:10.556290Z",
"structure_string": "Rb4 Nb6 Cl14 O10\n1.0\n4.518366 8.641467 0.000000\n-4.518366 8.641467 0.000000\n0.000000 4.087149 10.560734\nRb Nb Cl O\n4 6 14 10\ndirect\n0.158375 0.245108 0.140839 Rb\n0.840726 0.752114 0.858833 Rb\n0.756275 0.843695 0.354675 Rb\n0.241882 0.157135 0.645285 Rb\n0.535199 0.462003 0.254420 Nb\n0.780839 0.208761 0.975736 Nb\n0.793572 0.217333 0.526070 Nb\n0.205212 0.788149 0.477617 Nb\n0.465246 0.539423 0.746495 Nb\n0.212754 0.796787 0.023913 Nb\n0.057428 0.638341 0.125603 Cl\n0.939838 0.364543 0.873410 Cl\n0.426539 0.276240 0.328427 Cl\n0.909467 0.089227 0.753887 Cl\n0.638415 0.054153 0.046649 Cl\n0.949237 0.357939 0.458574 Cl\n0.062838 0.634881 0.541885 Cl\n0.282746 0.417138 0.828702 Cl\n0.584258 0.717507 0.667860 Cl\n0.645076 0.058397 0.626917 Cl\n0.088157 0.908033 0.248469 Cl\n0.361263 0.933163 0.373807 Cl\n0.718894 0.580015 0.172883 Cl\n0.357273 0.947971 0.959932 Cl\n0.292131 0.705545 0.621407 O\n0.402999 0.603763 0.121488 O\n0.606081 0.390382 0.873964 O\n0.291467 0.715735 0.874932 O\n0.711655 0.285173 0.125356 O\n0.994912 0.005500 0.998638 O\n0.715232 0.287184 0.383327 O\n0.598046 0.401434 0.628258 O\n0.400240 0.596072 0.372002 O\n0.005236 0.994265 0.499684 O\n",
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"elements": [
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],
"chemical_system": "Cl-Nb-O-Rb",
"density": 3.132324493487547,
"density_atomic": 0.04122739882984649,
"volume": 824.6942801393953,
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"formula_full": "Rb4 Nb6 Cl14 O10",
"formula_reduced": "Rb2Nb3Cl7O5",
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"energy": -223.12890658,
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},
{
"id": "mp-558393",
"created_at": "2022-09-04T14:45:33.730528Z",
"structure_string": "Rb4 Nb6 Cl14 O10\n1.0\n4.518366 8.641467 0.000000\n-4.518366 8.641467 0.000000\n0.000000 4.087149 10.560734\nRb Nb Cl O\n4 6 14 10\ndirect\n0.837672 0.757727 0.856074 Rb\n0.162328 0.242273 0.143926 Rb\n0.242273 0.162328 0.643926 Rb\n0.757727 0.837672 0.356074 Rb\n0.465267 0.534733 0.750000 Nb\n0.213886 0.791102 0.026430 Nb\n0.208898 0.786114 0.473570 Nb\n0.791102 0.213886 0.526430 Nb\n0.534733 0.465267 0.250000 Nb\n0.786114 0.208898 0.973570 Nb\n0.938253 0.360130 0.875041 Cl\n0.061747 0.639870 0.124959 Cl\n0.578161 0.719194 0.669124 Cl\n0.092998 0.907002 0.250000 Cl\n0.362560 0.943371 0.957821 Cl\n0.056629 0.637440 0.542179 Cl\n0.943371 0.362560 0.457821 Cl\n0.719194 0.578161 0.169124 Cl\n0.421839 0.280806 0.330876 Cl\n0.360130 0.938253 0.375041 Cl\n0.907002 0.092998 0.750000 Cl\n0.639870 0.061747 0.624959 Cl\n0.280806 0.421839 0.830876 Cl\n0.637440 0.056629 0.042179 Cl\n0.713456 0.289084 0.379128 O\n0.600898 0.396132 0.874359 O\n0.399102 0.603868 0.125641 O\n0.710916 0.286544 0.120872 O\n0.289084 0.713456 0.879129 O\n0.000000 0.000000 0.000000 O\n0.286544 0.710916 0.620872 O\n0.396132 0.600898 0.374359 O\n0.603868 0.399102 0.625641 O\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Rb4 Nb6 Cl14 O10",
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},
{
"id": "mp-1397105",
"created_at": "2022-09-04T14:45:42.991744Z",
"structure_string": "Rb2 Nb6 Cu2 Cl18\n1.0\n9.455724 0.000000 0.000000\n-0.945584 9.423435 0.000000\n-2.544313 -4.974437 7.651757\nRb Nb Cu Cl\n2 6 2 18\ndirect\n0.665400 0.214026 0.524743 Rb\n0.334600 0.785974 0.475257 Rb\n0.866795 0.554566 0.102555 Nb\n0.137941 0.326215 0.250561 Nb\n0.140719 0.678300 0.018225 Nb\n0.133205 0.445434 0.897445 Nb\n0.862059 0.673785 0.749439 Nb\n0.859281 0.321700 0.981775 Nb\n0.368161 0.131873 0.813301 Cu\n0.631839 0.868127 0.186699 Cu\n0.323930 0.104116 0.572649 Cl\n0.330252 0.903186 0.049655 Cl\n0.671818 0.494777 0.680847 Cl\n0.328182 0.505223 0.319153 Cl\n0.696762 0.617345 0.235116 Cl\n0.321245 0.645756 0.901940 Cl\n0.676070 0.895884 0.427351 Cl\n0.005194 0.356486 0.415292 Cl\n0.320491 0.228901 0.176468 Cl\n0.303238 0.382655 0.764884 Cl\n0.998583 0.084395 0.272705 Cl\n0.990461 0.225854 0.857149 Cl\n0.001417 0.915605 0.727295 Cl\n0.679509 0.771099 0.823532 Cl\n0.669748 0.096814 0.950345 Cl\n0.994806 0.643514 0.584708 Cl\n0.009539 0.774146 0.142851 Cl\n0.678755 0.354244 0.098060 Cl\n",
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],
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"density": 3.6376757662108097,
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"volume": 681.8128719520054,
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"formula_full": "Rb2 Nb6 Cu2 Cl18",
"formula_reduced": "RbNb3CuCl9",
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"energy": -85.67879350999999,
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"spacegroup": 2
},
{
"id": "mp-569710",
"created_at": "2022-09-04T14:41:31.765405Z",
"structure_string": "Rb2 Nb6 Cu2 Cl18\n1.0\n9.410444 0.008778 -0.924224\n-3.024721 7.654012 -4.694156\n-0.019980 -0.009637 9.470732\nRb Nb Cu Cl\n2 6 2 18\ndirect\n0.334600 0.475257 0.261230 Rb\n0.665400 0.524743 0.738770 Rb\n0.133205 0.897445 0.342879 Nb\n0.862059 0.749439 0.423224 Nb\n0.859281 0.981775 0.303475 Nb\n0.866795 0.102555 0.657121 Nb\n0.137941 0.250561 0.576776 Nb\n0.140719 0.018225 0.696525 Nb\n0.631839 0.186699 0.054827 Cu\n0.368161 0.813301 0.945173 Cu\n0.676070 0.427351 0.323235 Cl\n0.669748 0.950345 0.047159 Cl\n0.328182 0.319153 0.824377 Cl\n0.671818 0.680847 0.175623 Cl\n0.303238 0.764884 0.147539 Cl\n0.678755 0.098060 0.452304 Cl\n0.323930 0.572649 0.676765 Cl\n0.994806 0.584708 0.228222 Cl\n0.679509 0.823532 0.594632 Cl\n0.696762 0.235116 0.852461 Cl\n0.001417 0.727295 0.642900 Cl\n0.009539 0.142851 0.916998 Cl\n0.998583 0.272705 0.357100 Cl\n0.320491 0.176468 0.405368 Cl\n0.330252 0.049655 0.952841 Cl\n0.005194 0.415292 0.771778 Cl\n0.990461 0.857149 0.083002 Cl\n0.321245 0.901940 0.547696 Cl\n",
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"formula_full": "Rb2 Nb6 Cu2 Cl18",
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},
{
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"structure_string": "Rb2 Nb1 Cu1 F6\n1.0\n0.000000 4.378492 4.378492\n4.378492 0.000000 4.378492\n4.378492 4.378492 0.000000\nRb Nb Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Cu\n0.242174 0.242174 0.757826 F\n0.242174 0.757826 0.757826 F\n0.757826 0.757826 0.242174 F\n0.242174 0.757826 0.242174 F\n0.757826 0.242174 0.757826 F\n0.757826 0.242174 0.242174 F\n",
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},
{
"id": "mp-15221",
"created_at": "2022-09-04T14:45:37.885971Z",
"structure_string": "Rb4 Nb2 Cu2 S8\n1.0\n0.000000 6.920543 12.158224\n2.803513 0.000000 12.158224\n2.803513 6.920543 0.000000\nRb Nb Cu S\n4 2 2 8\ndirect\n0.322511 0.322511 0.677489 Rb\n0.677489 0.677489 0.322511 Rb\n0.927489 0.927489 0.572511 Rb\n0.572511 0.572511 0.927489 Rb\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 Nb\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Cu\n0.893251 0.213743 0.298089 S\n0.594918 0.298089 0.213743 S\n0.298089 0.594918 0.893251 S\n0.213743 0.893251 0.594918 S\n0.036257 0.356749 0.655082 S\n0.655082 0.951911 0.036257 S\n0.951911 0.655082 0.356749 S\n0.356749 0.036257 0.951911 S\n",
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"elements": [
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