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{
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{
"id": "jvasp-28519",
"created_at": "2022-09-04T14:36:32.598533Z",
"updated_at": "2022-09-04T14:36:32.598554Z",
"structure_string": "Mo3 Se4 S2\n1.0\n3.279604 0.000000 -0.000000\n-1.639802 2.840189 -0.000000\n0.000000 -0.000000 19.971005\nMo Se S\n3 4 2\ndirect\n0.333331 0.666664 0.026725 Mo\n0.333331 0.666664 0.667240 Mo\n0.666640 0.333281 0.346982 Mo\n0.666670 0.333342 -0.057911 Se\n0.666669 0.333340 0.582609 Se\n0.666669 0.333340 0.111357 Se\n0.666670 0.333342 0.751875 Se\n0.333307 0.666615 0.424077 S\n0.333307 0.666615 0.269888 S\n",
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"volume_molar": 12.447351732741803,
"formula_full": "Mo3 Se4 S2",
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{
"id": "jvasp-18422",
"created_at": "2022-09-04T14:36:21.944615Z",
"updated_at": "2022-09-04T14:36:21.944644Z",
"structure_string": "Li3 Cu2 O4\n1.0\n2.728708 0.016324 -4.479346\n-0.329241 3.408865 -3.972644\n-0.052147 -0.023644 10.496863\nLi Cu O\n3 2 4\ndirect\n0.285271 0.785273 0.750001 Li\n0.283616 0.783617 0.250001 Li\n0.710658 0.210658 0.750000 Li\n0.005266 0.505268 0.750000 Cu\n0.998887 0.498886 0.250000 Cu\n0.342769 0.363008 0.986283 O\n0.635042 0.608403 0.983677 O\n0.641049 0.667692 0.516324 O\n0.390442 0.370206 0.513717 O\n",
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"elements": [
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"volume": 96.61205521180375,
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"formula_full": "Li3 Cu2 O4",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 5
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{
"id": "jvasp-88546",
"created_at": "2022-09-04T14:35:51.188216Z",
"updated_at": "2022-09-04T14:35:51.188244Z",
"structure_string": "Ba6 In4 P8\n1.0\n7.124779 -0.017872 0.003524\n-0.003731 8.664304 2.196133\n-0.028809 -0.003832 8.938251\nBa In P\n6 4 8\ndirect\n0.455382 0.251353 0.994159 Ba\n0.544618 0.748647 0.005840 Ba\n0.955382 0.994159 0.251352 Ba\n0.750000 0.401039 0.598960 Ba\n0.250000 0.598961 0.401039 Ba\n0.044618 0.005841 0.748647 Ba\n0.585059 0.826098 0.580985 In\n0.914941 0.419013 0.173901 In\n0.414941 0.173902 0.419013 In\n0.085059 0.580986 0.826098 In\n0.972802 0.288888 0.941405 P\n0.027198 0.711112 0.058594 P\n0.472802 0.941405 0.288887 P\n0.566205 0.429480 0.256094 P\n0.933795 0.743906 0.570519 P\n0.433795 0.570520 0.743905 P\n0.527198 0.058595 0.711112 P\n0.066205 0.256094 0.429480 P\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ba-In-P",
"density": 4.607074059135851,
"density_atomic": 0.03261869450930404,
"volume": 551.8307912312598,
"volume_molar": 18.46223722498234,
"formula_full": "Ba6 In4 P8",
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},
{
"id": "jvasp-87000",
"created_at": "2022-09-04T14:35:50.599921Z",
"updated_at": "2022-09-04T14:35:50.599948Z",
"structure_string": "K4 Ag8 S6\n1.0\n4.255311 0.000000 -0.000000\n-2.127656 8.345256 -2.732010\n-0.000000 -0.014262 11.576455\nK Ag S\n4 8 6\ndirect\n0.667523 0.335047 0.838711 K\n0.814300 0.628600 0.658613 K\n0.185699 0.371400 0.341388 K\n0.332476 0.664953 0.161290 K\n0.985144 0.970289 0.120802 Ag\n0.024110 0.048221 0.632602 Ag\n0.975889 0.951780 0.367399 Ag\n0.590959 0.181918 0.086098 Ag\n0.405842 0.811685 0.488521 Ag\n0.594158 0.188316 0.511480 Ag\n0.409040 0.818083 0.913903 Ag\n0.014855 0.029712 0.879199 Ag\n0.834467 0.668936 0.383404 S\n0.466576 0.933154 0.724528 S\n0.165532 0.331064 0.616597 S\n0.851195 0.702393 0.960006 S\n0.148804 0.297608 0.039995 S\n0.533423 0.066846 0.275473 S\n",
"nsites": 18,
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"elements": [
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"Ag",
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"density": 4.89647074487345,
"density_atomic": 0.043802726248210175,
"volume": 410.9333263414283,
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"formula_full": "K4 Ag8 S6",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 12
},
{
"id": "jvasp-48322",
"created_at": "2022-09-04T14:35:55.408013Z",
"updated_at": "2022-09-04T14:35:55.408032Z",
"structure_string": "Fe6 O4 F8\n1.0\n4.697244 0.046518 0.016670\n0.154632 5.586425 0.040824\n0.104208 0.690496 7.689585\nFe O F\n6 4 8\ndirect\n0.507583 0.821760 0.660747 Fe\n0.519643 0.505583 0.000535 Fe\n0.454261 0.202195 0.358612 Fe\n0.000842 0.338555 0.679827 Fe\n0.002782 0.662021 0.298037 Fe\n0.983776 0.976071 0.012503 Fe\n0.315756 0.475580 0.213923 O\n0.296511 0.125236 0.581899 O\n0.780908 0.690473 0.088664 O\n0.694176 0.528164 0.775033 O\n0.197481 0.632792 0.553674 F\n0.802373 0.371963 0.434255 F\n0.800555 0.024689 0.772046 F\n0.707843 0.213164 0.098183 F\n0.709406 0.877212 0.422779 F\n0.299317 0.785135 0.905497 F\n0.211824 0.977038 0.233131 F\n0.214953 0.292385 0.910646 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.539257108768467,
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"volume": 201.5854233018999,
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"formula_full": "Fe6 O4 F8",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 1
},
{
"id": "jvasp-42557",
"created_at": "2022-09-04T14:35:58.782076Z",
"updated_at": "2022-09-04T14:35:58.782095Z",
"structure_string": "Mn6 O8 F4\n1.0\n5.416772 -0.023044 -0.017419\n1.748756 5.129086 -0.025387\n2.280101 1.594918 6.665377\nMn O F\n6 8 4\ndirect\n0.306731 0.317773 0.161076 Mn\n0.658239 0.668097 0.327894 Mn\n0.344555 0.357844 0.689431 Mn\n0.671517 0.687843 0.827220 Mn\n0.998387 0.010624 0.503881 Mn\n0.021082 0.963862 0.998810 Mn\n0.314063 0.672009 -0.003398 O\n0.964187 0.362757 0.330394 O\n0.641237 0.046675 0.671316 O\n0.575114 0.579731 0.621946 O\n0.773618 0.761075 0.037767 O\n0.033759 0.654800 0.670338 O\n0.350594 0.969882 0.330204 O\n0.222510 0.210182 0.973114 O\n0.886516 0.904693 0.315598 F\n0.111685 0.127339 0.684767 F\n0.423607 0.422732 0.360707 F\n0.702593 0.282102 -0.001066 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 4.768315289036447,
"density_atomic": 0.09686316317347446,
"volume": 185.82915744516197,
"volume_molar": 6.217163019149819,
"formula_full": "Mn6 O8 F4",
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"formula_anonymous": "A2B3C4",
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},
{
"id": "jvasp-42726",
"created_at": "2022-09-04T14:35:58.043517Z",
"updated_at": "2022-09-04T14:35:58.043532Z",
"structure_string": "Mn6 O4 F8\n1.0\n5.635115 0.017362 -0.022964\n1.589077 5.488107 0.002178\n1.965535 1.460205 6.762554\nMn O F\n6 4 8\ndirect\n0.293304 0.332116 0.161103 Mn\n0.686392 0.639594 0.329586 Mn\n0.349787 0.354012 0.686028 Mn\n0.678476 0.663186 0.834452 Mn\n0.002707 0.023572 0.493807 Mn\n0.987445 -0.000847 0.999696 Mn\n0.967950 0.349481 0.327178 O\n0.591029 0.558609 0.626993 O\n0.775830 0.758889 0.038550 O\n0.209390 0.234326 0.966280 O\n0.306468 0.705631 0.989190 F\n0.386712 0.942794 0.337003 F\n0.041660 0.669207 0.662074 F\n0.098228 0.132681 0.694507 F\n0.409818 0.420660 0.369987 F\n0.917406 0.889053 0.301988 F\n0.633048 0.029555 0.668090 F\n0.664352 0.297491 0.013491 F\n",
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"density": 4.332300145249624,
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"volume": 209.12952245144058,
"volume_molar": 6.99670789596753,
"formula_full": "Mn6 O4 F8",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 1
},
{
"id": "jvasp-3159",
"created_at": "2022-09-04T14:35:51.317652Z",
"updated_at": "2022-09-04T14:35:51.317684Z",
"structure_string": "Rb2 Pd3 S4\n1.0\n6.056576 -0.013619 -1.330118\n-3.369496 5.032626 -1.330058\n-0.028639 -0.053421 7.292227\nRb Pd S\n2 3 4\ndirect\n0.842515 0.842515 0.685030 Rb\n0.157486 0.157486 0.314970 Rb\n0.500000 -0.000000 -0.000000 Pd\n0.500000 0.500000 -0.000000 Pd\n-0.000000 0.500000 -0.000000 Pd\n0.214481 0.550076 0.764552 S\n0.449929 0.785524 0.235448 S\n0.550071 0.214477 0.764552 S\n0.785519 0.449924 0.235448 S\n",
"nsites": 9,
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"elements": [
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],
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"density": 4.64536684229515,
"density_atomic": 0.04071035611000228,
"volume": 221.07396888598467,
"volume_molar": 14.792650655591778,
"formula_full": "Rb2 Pd3 S4",
"formula_reduced": "Rb2Pd3S4",
"formula_anonymous": "A2B3C4",
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"spacegroup": 69
},
{
"id": "jvasp-28566",
"created_at": "2022-09-04T14:35:49.626751Z",
"updated_at": "2022-09-04T14:35:49.626772Z",
"structure_string": "Te2 Mo3 S4\n1.0\n3.309643 0.000000 0.000000\n-1.654821 2.862895 0.138093\n0.000000 0.968669 19.765852\nTe Mo S\n2 3 4\ndirect\n0.588857 0.177714 0.581842 Te\n0.523510 0.047019 0.776772 Te\n0.440055 0.880110 0.024974 Mo\n0.222826 0.445653 0.679375 Mo\n0.670420 0.340839 0.336640 Mo\n0.311073 0.622145 0.414284 S\n0.799391 0.598782 0.947339 S\n0.747390 0.494780 0.102577 S\n0.363076 0.726152 0.259035 S\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.96593521310899,
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"spacegroup": 160
},
{
"id": "jvasp-91229",
"created_at": "2022-09-04T14:35:54.904921Z",
"updated_at": "2022-09-04T14:35:54.904948Z",
"structure_string": "K4 Pd6 Se8\n1.0\n6.230249 0.000000 1.488924\n3.115124 5.505599 0.744461\n0.101975 0.000000 13.352681\nK Pd Se\n4 6 8\ndirect\n0.302080 0.250000 0.395840 K\n0.447919 0.250000 0.104160 K\n0.697918 0.750000 0.604160 K\n0.552079 0.750000 0.895839 K\n0.124999 0.750000 0.750000 Pd\n0.626033 0.250000 0.747931 Pd\n0.123965 0.250000 0.752069 Pd\n0.373965 0.750000 0.252069 Pd\n0.876033 0.750000 0.247931 Pd\n0.875000 0.250000 0.250000 Pd\n0.886564 0.084791 0.879211 Se\n0.765776 0.584791 0.120789 Se\n0.971356 0.915210 0.379211 Se\n0.113434 0.915210 0.120789 Se\n0.234223 0.415210 0.879211 Se\n0.028643 0.084791 0.620789 Se\n0.350566 0.415210 0.620789 Se\n0.649433 0.584791 0.379211 Se\n",
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"formula_full": "K4 Pd6 Se8",
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{
"id": "jvasp-48425",
"created_at": "2022-09-04T14:35:55.818028Z",
"updated_at": "2022-09-04T14:35:55.818051Z",
"structure_string": "Mn6 O4 F8\n1.0\n4.712739 0.009248 -0.004433\n0.155331 5.654161 -0.012675\n0.320910 0.371333 7.855314\nMn O F\n6 4 8\ndirect\n0.492177 0.499455 0.007904 Mn\n0.565332 0.824695 0.658150 Mn\n0.489911 0.169482 0.336495 Mn\n0.964038 0.331852 0.679181 Mn\n0.013024 0.671052 0.335731 Mn\n0.986757 0.991028 0.980717 Mn\n0.307971 0.462338 0.233180 O\n0.698878 0.882217 0.429108 O\n0.805849 0.041384 0.765866 O\n0.692644 0.530367 0.782624 O\n0.195717 0.962367 0.212024 F\n0.797671 0.379691 0.431736 F\n0.800667 0.687650 0.099873 F\n0.700811 0.184766 0.103859 F\n0.279299 0.140037 0.569071 F\n0.313441 0.813229 0.885680 F\n0.192309 0.622433 0.579542 F\n0.203501 0.305952 0.909261 F\n",
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"elements": [
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"formula_full": "Mn6 O4 F8",
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"formula_anonymous": "A2B3C4",
"energy_above_hull": 1.9839088726819925,
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},
{
"id": "jvasp-33963",
"created_at": "2022-09-04T14:38:33.080123Z",
"updated_at": "2022-09-04T14:38:33.080158Z",
"structure_string": "Te8 Mo6 S4\n1.0\n3.437467 -0.202386 0.000561\n1.198174 -8.946311 0.026049\n1.549550 -3.016114 -14.051972\nTe Mo S\n8 6 4\ndirect\n0.299756 0.009395 0.391154 Te\n0.029619 0.323827 0.616862 Te\n0.940691 0.237397 0.881138 Te\n0.058315 0.762871 0.120592 Te\n0.353664 0.673563 0.619040 Te\n0.265654 0.589509 0.879102 Te\n0.980408 0.657502 0.381751 Te\n0.738341 0.412308 0.111110 Te\n0.869880 0.511001 0.749188 Mo\n0.796274 0.155260 0.252258 Mo\n0.195930 0.858931 0.749120 Mo\n0.136308 0.482151 0.245317 Mo\n0.543295 0.164346 0.748987 Mo\n0.458141 0.828760 0.255025 Mo\n0.385674 0.077930 0.150799 S\n0.651923 0.346100 0.350149 S\n0.611306 0.919313 0.857970 S\n0.684818 0.989837 0.640438 S\n",
"nsites": 18,
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"elements": [
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],
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"volume": 428.9954975766775,
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"formula_full": "Te8 Mo6 S4",
"formula_reduced": "Te4Mo3S2",
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"spacegroup": 8
}
]
}