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{
"id": "jvasp-97389",
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"structure_string": "Al4 Fe4 P4 O20\n1.0\n5.480674 0.006217 0.000007\n-1.055706 7.100451 -0.000014\n0.000017 -0.000018 10.477460\nAl Fe P O\n4 4 4 20\ndirect\n0.546324 0.360085 0.174596 Al\n0.953676 0.639916 0.674597 Al\n0.046323 0.360084 0.325403 Al\n0.453677 0.639915 0.825405 Al\n0.102320 0.016837 0.142019 Fe\n0.897679 0.983164 0.857982 Fe\n0.602318 0.016837 0.357981 Fe\n0.397681 0.983163 0.642019 Fe\n0.441624 0.221794 0.901852 P\n0.558374 0.778206 0.098149 P\n0.941626 0.221793 0.598148 P\n0.058373 0.778207 0.401852 P\n0.603607 0.607711 0.179230 O\n0.396391 0.392289 0.820771 O\n0.896392 0.392288 0.679229 O\n0.103606 0.607712 0.320771 O\n0.691425 0.117756 0.548116 O\n0.259824 0.727616 0.715013 O\n0.240176 0.272385 0.215014 O\n0.108281 0.288187 0.482791 O\n0.391718 0.711812 0.982792 O\n0.891718 0.711813 0.517209 O\n0.608281 0.288188 0.017209 O\n0.429436 0.913971 0.180864 O\n0.070565 0.086029 0.680862 O\n0.570564 0.086029 0.819137 O\n0.929435 0.913971 0.319139 O\n0.191423 0.117756 0.951884 O\n0.308574 0.882244 0.451885 O\n0.808575 0.882244 0.048117 O\n0.759825 0.727615 0.784986 O\n0.740175 0.272384 0.284987 O\n",
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"structure_string": "Y4 B28 Mo12\n1.0\n3.102607 0.000000 0.000000\n0.000000 11.030774 0.000019\n0.000000 0.000022 12.932641\nY B Mo\n4 28 12\ndirect\n0.750001 0.949845 0.308238 Y\n0.250000 0.050155 0.691762 Y\n0.750001 0.449845 0.191762 Y\n0.250000 0.550154 0.808238 Y\n0.250000 0.314554 0.067053 B\n0.750001 0.185446 0.567053 B\n0.250000 0.814554 0.432947 B\n0.750001 0.568032 0.384178 B\n0.250000 0.431967 0.615822 B\n0.750001 0.068033 0.115822 B\n0.250000 0.931967 0.884178 B\n0.750001 0.537435 0.981735 B\n0.750001 0.037435 0.518265 B\n0.750001 0.685445 0.932947 B\n0.250000 0.962564 0.481735 B\n0.750001 0.750688 0.173455 B\n0.250000 0.249311 0.826545 B\n0.750001 0.250688 0.326544 B\n0.250000 0.749311 0.673456 B\n0.750001 0.731001 0.418272 B\n0.250000 0.268998 0.581728 B\n0.250000 0.462564 0.018265 B\n0.250000 0.834945 0.167244 B\n0.250000 0.334945 0.332756 B\n0.750001 0.231002 0.081728 B\n0.750001 0.165054 0.832756 B\n0.750001 0.510038 0.637711 B\n0.250000 0.489961 0.362289 B\n0.250000 0.768998 0.918272 B\n0.250000 0.989961 0.137710 B\n0.750001 0.665055 0.667244 B\n0.750001 0.010039 0.862290 B\n0.250000 0.617636 0.526826 Mo\n0.750001 0.382363 0.473174 Mo\n0.250000 0.117637 0.973174 Mo\n0.250000 0.660244 0.064607 Mo\n0.750001 0.339756 0.935393 Mo\n0.250000 0.160244 0.435393 Mo\n0.750001 0.839756 0.564607 Mo\n0.250000 0.685128 0.297651 Mo\n0.750001 0.314871 0.702349 Mo\n0.250000 0.185128 0.202349 Mo\n0.750001 0.814871 0.797651 Mo\n0.750001 0.882363 0.026826 Mo\n",
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{
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"created_at": "2022-09-04T14:35:55.253892Z",
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"structure_string": "Ba6 Ir6 O18\n1.0\n5.773806 0.010566 -0.079714\n-2.868772 5.010698 -0.079714\n-0.028128 -0.048618 14.601136\nBa Ir O\n6 6 18\ndirect\n0.655668 0.324239 0.404100 Ba\n0.675763 0.344333 0.095901 Ba\n0.344333 0.675762 0.595901 Ba\n0.324239 0.655667 0.904100 Ba\n0.002552 0.997449 0.250000 Ba\n0.997449 0.002552 0.750001 Ba\n0.675759 0.345168 0.653475 Ir\n0.324242 0.654833 0.346526 Ir\n0.345168 0.675759 0.153475 Ir\n-0.000000 -0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.654833 0.324242 0.846526 Ir\n0.040159 0.512351 0.241948 O\n0.487651 0.959842 0.258053 O\n0.959843 0.487650 0.758053 O\n0.110158 0.291776 0.407483 O\n0.513247 0.486754 0.750000 O\n0.814958 0.620797 0.946478 O\n0.379204 0.185043 0.553523 O\n0.185044 0.379204 0.053523 O\n0.620797 0.814958 0.446477 O\n0.899460 0.199936 0.592858 O\n0.800065 0.100542 0.907143 O\n0.100542 0.800065 0.407143 O\n0.199936 0.899459 0.092858 O\n0.291776 0.110158 0.907483 O\n0.889843 0.708224 0.592518 O\n0.708225 0.889843 0.092518 O\n0.486754 0.513247 0.250000 O\n0.512351 0.040159 0.741948 O\n",
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{
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{
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"created_at": "2022-09-04T14:35:45.648813Z",
"updated_at": "2022-09-04T14:35:45.648832Z",
"structure_string": "K4 Ga4 Cl16\n1.0\n7.280057 0.197054 0.000000\n-0.285398 9.551631 0.000000\n0.000000 0.000000 9.693759\nK Ga Cl\n4 4 16\ndirect\n0.319417 0.250676 0.750778 K\n0.180583 0.249324 0.250778 K\n0.680583 0.749323 0.249222 K\n0.819418 0.750676 0.749222 K\n0.749976 0.183406 0.000791 Ga\n0.250024 0.816593 0.999209 Ga\n0.249976 0.683406 0.499209 Ga\n0.750025 0.316593 0.500791 Ga\n0.833027 0.053593 0.178505 Cl\n0.666973 0.446406 0.678505 Cl\n0.166973 0.946406 0.821495 Cl\n0.333027 0.553593 0.321495 Cl\n0.333921 0.946286 0.176991 Cl\n0.989019 0.181623 0.545315 Cl\n0.510981 0.318376 0.045315 Cl\n0.009748 0.681849 0.043595 Cl\n0.490251 0.818150 0.543595 Cl\n-0.009749 0.318151 -0.043595 Cl\n0.509749 0.181849 0.456405 Cl\n0.833921 0.446286 0.323009 Cl\n0.666079 0.053714 0.823009 Cl\n0.166079 0.553714 0.676991 Cl\n0.489019 0.681623 0.954685 Cl\n0.010981 0.818376 0.454685 Cl\n",
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{
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"structure_string": "Rb8 Pd4 I24\n1.0\n7.843872 0.000000 0.000000\n0.000000 12.306037 0.000000\n0.000000 0.000000 14.515626\nRb Pd I\n8 4 24\ndirect\n0.287652 0.007057 0.860461 Rb\n0.787652 0.492943 0.639540 Rb\n0.712348 0.507057 0.139539 Rb\n0.212348 0.992944 0.360461 Rb\n0.712348 0.992944 0.139539 Rb\n0.212348 0.507057 0.360461 Rb\n0.287652 0.492943 0.860461 Rb\n0.787652 0.007057 0.639540 Rb\n0.732724 0.750000 0.398702 Pd\n0.232724 0.750000 0.101298 Pd\n0.267276 0.250000 0.601299 Pd\n0.767276 0.250000 0.898702 Pd\n0.040616 0.250000 0.789568 I\n0.227940 0.531261 0.106261 I\n0.727940 0.968739 0.393739 I\n0.227940 0.968739 0.106261 I\n0.727940 0.531261 0.393739 I\n0.772059 0.468739 0.893739 I\n0.272060 0.031261 0.606261 I\n0.459383 0.750000 0.289568 I\n0.959383 0.750000 0.210432 I\n0.540616 0.250000 0.710432 I\n0.034815 0.750000 0.491618 I\n0.985436 0.250000 0.282738 I\n0.965185 0.250000 0.508382 I\n0.465185 0.250000 0.991618 I\n0.014563 0.750000 0.717263 I\n0.514563 0.750000 0.782738 I\n0.272060 0.468739 0.606261 I\n0.485437 0.250000 0.217262 I\n0.044700 0.750000 0.919285 I\n0.544699 0.750000 0.580715 I\n0.955300 0.250000 0.080715 I\n0.455300 0.250000 0.419285 I\n0.534815 0.750000 0.008382 I\n0.772059 0.031261 0.893739 I\n",
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"created_at": "2022-09-04T14:36:11.920413Z",
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"structure_string": "Rh9 S12\n1.0\n6.157623 -0.017370 -1.345632\n-1.702027 7.367673 -0.277537\n-0.008588 -0.003029 7.566799\nRh S\n9 12\ndirect\n0.548500 0.490706 0.782786 Rh\n0.451498 0.509293 0.217213 Rh\n0.548500 0.782786 0.490706 Rh\n0.945158 0.649643 0.649643 Rh\n0.054840 0.350356 0.350356 Rh\n0.500000 -0.000000 0.000000 Rh\n-0.000001 0.839241 0.160759 Rh\n-0.000000 0.160759 0.839241 Rh\n0.451498 0.217213 0.509293 Rh\n0.613201 0.715702 0.031496 S\n0.898492 0.857304 0.439421 S\n0.386797 0.968503 0.284297 S\n0.386797 0.284298 0.968504 S\n0.613201 0.031496 0.715702 S\n0.110380 0.882084 0.882084 S\n0.889619 0.117915 0.117915 S\n0.898492 0.439421 0.857304 S\n0.101507 0.142696 0.560579 S\n0.101507 0.560579 0.142696 S\n0.271803 0.584751 0.584751 S\n0.728195 0.415249 0.415249 S\n",
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"structure_string": "S4 I4 Cl28\n1.0\n8.134573 -0.073508 0.000000\n-3.348148 9.836709 0.000000\n0.000000 0.000000 12.449695\nS I Cl\n4 4 28\ndirect\n0.243114 0.138918 0.084070 S\n0.743114 0.138918 0.415930 S\n0.756885 0.861082 0.915930 S\n0.256885 0.861082 0.584070 S\n0.845389 0.271948 0.903078 I\n0.654610 0.728052 0.403078 I\n0.345390 0.271948 0.596923 I\n0.154610 0.728052 0.096923 I\n0.471079 0.098741 0.107163 Cl\n0.575119 0.894612 0.275261 Cl\n0.075119 0.894612 0.224739 Cl\n0.735835 0.577432 0.535118 Cl\n0.764164 0.422568 0.035118 Cl\n0.264164 0.422568 0.464883 Cl\n0.235835 0.577432 0.964883 Cl\n0.661720 0.573672 0.251233 Cl\n0.838279 0.426327 0.751234 Cl\n0.338279 0.426327 0.748767 Cl\n0.161720 0.573673 0.248767 Cl\n0.636685 0.892968 0.561313 Cl\n0.863314 0.107032 0.061312 Cl\n0.363314 0.107032 0.438688 Cl\n0.136686 0.892968 0.938688 Cl\n0.802053 0.256726 0.551449 Cl\n0.697946 0.743274 0.051449 Cl\n0.424881 0.105388 0.724739 Cl\n0.302053 0.256726 0.948552 Cl\n0.767777 0.284517 0.300972 Cl\n0.732222 0.715483 0.800972 Cl\n0.232222 0.715483 0.699029 Cl\n0.267777 0.284517 0.199028 Cl\n0.971079 0.098741 0.392837 Cl\n0.528920 0.901259 0.892838 Cl\n0.028920 0.901259 0.607163 Cl\n0.924880 0.105388 0.775261 Cl\n0.197946 0.743274 0.448551 Cl\n",
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{
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"created_at": "2022-09-04T14:36:06.519849Z",
"updated_at": "2022-09-04T14:36:06.519871Z",
"structure_string": "Pr6 Ru2 I6\n1.0\n4.287496 0.000000 0.000000\n0.000000 9.265606 -0.546535\n0.000000 0.025352 12.518608\nPr Ru I\n6 2 6\ndirect\n0.750001 0.311568 0.119560 Pr\n0.250000 0.688432 0.880440 Pr\n0.250000 0.116532 0.336061 Pr\n0.750001 0.883468 0.663939 Pr\n0.250000 0.099055 0.889044 Pr\n0.750001 0.900946 0.110956 Pr\n0.250000 0.109882 0.120788 Ru\n0.750001 0.890118 0.879213 Ru\n0.250000 0.142437 0.616830 I\n0.750001 0.857563 0.383170 I\n0.750001 0.375821 0.379817 I\n0.250000 0.624179 0.620183 I\n0.250000 0.605487 0.137227 I\n0.750001 0.394513 0.862773 I\n",
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"created_at": "2022-09-04T14:36:05.057726Z",
"updated_at": "2022-09-04T14:36:05.057744Z",
"structure_string": "Na4 Li12 Si24\n1.0\n3.805379 0.000000 0.000000\n0.000000 10.338113 0.000000\n0.000000 0.000000 17.930670\nNa Li Si\n4 12 24\ndirect\n0.250000 0.748447 0.575796 Na\n0.750000 0.248448 0.924204 Na\n0.250000 0.751552 0.075796 Na\n0.750000 0.251552 0.424204 Na\n0.750000 0.563773 0.313156 Li\n0.250000 0.436226 0.686844 Li\n0.250000 0.063774 0.186844 Li\n0.750000 0.936226 0.813156 Li\n0.250000 0.014947 0.932062 Li\n0.750000 0.907379 0.473060 Li\n0.750000 0.592621 0.973060 Li\n0.250000 0.407379 0.026940 Li\n0.250000 0.485053 0.432062 Li\n0.750000 0.514946 0.567938 Li\n0.750000 0.985053 0.067938 Li\n0.250000 0.092621 0.526940 Li\n0.250000 0.501732 0.883672 Si\n0.250000 0.998267 0.383672 Si\n0.750000 0.001733 0.616328 Si\n0.750000 0.259365 0.116545 Si\n0.250000 0.743472 0.248704 Si\n0.250000 0.759365 0.383455 Si\n0.750000 0.240635 0.616545 Si\n0.750000 0.256527 0.751296 Si\n0.750000 0.498267 0.116328 Si\n0.250000 0.740635 0.883455 Si\n0.250000 0.138172 0.795475 Si\n0.250000 0.974660 0.695692 Si\n0.750000 0.638171 0.704525 Si\n0.250000 0.361828 0.295475 Si\n0.250000 0.334500 0.553822 Si\n0.750000 0.665499 0.446178 Si\n0.750000 0.834500 0.946178 Si\n0.250000 0.165499 0.053822 Si\n0.750000 0.243472 0.251296 Si\n0.750000 0.025340 0.304308 Si\n0.750000 0.474660 0.804308 Si\n0.250000 0.525340 0.195692 Si\n0.750000 0.861828 0.204525 Si\n0.250000 0.756527 0.748704 Si\n",
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"formula_full": "Na4 Li12 Si24",
"formula_reduced": "Na(LiSi2)3",
"formula_anonymous": "AB3C6",
"energy_above_hull": 2.39936506,
"spacegroup": 62
},
{
"id": "jvasp-97372",
"created_at": "2022-09-04T14:36:01.706333Z",
"updated_at": "2022-09-04T14:36:01.706362Z",
"structure_string": "Na16 Be8 O16\n1.0\n5.300912 0.000000 0.000000\n0.000000 7.772911 -1.224938\n0.000000 0.059079 11.439631\nNa Be O\n16 8 16\ndirect\n0.443226 0.661159 0.485103 Na\n0.558596 0.838861 0.014877 Na\n0.058597 0.161139 0.985123 Na\n0.948624 0.697660 0.624443 Na\n0.448624 0.302340 0.375557 Na\n0.382257 0.497023 0.918164 Na\n0.882256 0.502977 0.081835 Na\n0.119605 0.996998 0.418196 Na\n0.619605 0.003002 0.581804 Na\n0.168291 0.070497 0.715463 Na\n0.668291 0.929503 0.284537 Na\n0.333573 0.570445 0.215457 Na\n0.833572 0.429555 0.784543 Na\n0.053273 0.802323 0.875528 Na\n0.553273 0.197678 0.124471 Na\n0.943225 0.338841 0.514897 Na\n0.618424 0.134574 0.872710 Be\n0.118424 0.865426 0.127289 Be\n0.883386 0.634499 0.372718 Be\n0.383386 0.365501 0.627282 Be\n0.543384 0.879339 0.788610 Be\n0.043385 0.120661 0.211390 Be\n0.458538 0.620738 0.711368 Be\n0.958538 0.379262 0.288632 Be\n0.193427 0.693470 0.055507 O\n0.227175 0.479576 0.728178 O\n0.727174 0.520424 0.271822 O\n0.693427 0.306530 0.944493 O\n0.274650 0.979464 0.228198 O\n0.884873 0.981444 0.108583 O\n0.384873 0.018556 0.891416 O\n0.616978 0.481490 0.608575 O\n0.635337 0.696051 0.826898 O\n0.135337 0.303949 0.173101 O\n0.366565 0.804021 0.673075 O\n0.866565 0.195979 0.326925 O\n0.116978 0.518510 0.391425 O\n0.308414 0.193525 0.555520 O\n0.774650 0.020536 0.771801 O\n0.808414 0.806475 0.444480 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Na",
"Be",
"O"
],
"chemical_system": "Be-Na-O",
"density": 2.4496915036766733,
"density_atomic": 0.08479307264657604,
"volume": 471.7366496048921,
"volume_molar": 7.102161263928646,
"formula_full": "Na16 Be8 O16",
"formula_reduced": "Na2BeO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.6882402199999997,
"spacegroup": 14
},
{
"id": "jvasp-97370",
"created_at": "2022-09-04T14:36:00.528500Z",
"updated_at": "2022-09-04T14:36:00.528525Z",
"structure_string": "Li4 Ga4 Br16\n1.0\n6.754035 0.000000 0.000000\n0.000000 7.420347 -0.384536\n0.000000 0.036059 13.569679\nLi Ga Br\n4 4 16\ndirect\n0.510030 0.147892 0.872879 Li\n0.489971 0.852109 0.127121 Li\n0.010030 0.852109 0.627121 Li\n0.989971 0.147892 0.372879 Li\n0.678104 0.299767 0.099826 Ga\n0.821897 0.299767 0.599826 Ga\n0.178103 0.700234 0.400174 Ga\n0.321897 0.700234 0.900174 Ga\n0.671083 0.312946 0.443705 Br\n0.828918 0.312946 0.943705 Br\n0.188272 0.429204 0.303994 Br\n0.688272 0.570796 0.196006 Br\n0.811729 0.570797 0.696006 Br\n0.311728 0.429204 0.803994 Br\n0.328076 0.938276 0.313305 Br\n0.850553 0.811313 0.433263 Br\n0.671925 0.061724 0.686695 Br\n0.649448 0.811314 0.933263 Br\n0.171082 0.687055 0.056295 Br\n0.350553 0.188687 0.066737 Br\n0.149448 0.188687 0.566737 Br\n0.328918 0.687055 0.556295 Br\n0.828076 0.061724 0.186695 Br\n0.171924 0.938276 0.813305 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ga",
"Br"
],
"chemical_system": "Br-Ga-Li",
"density": 3.8698519089998684,
"density_atomic": 0.03528534307722655,
"volume": 680.1690987522181,
"volume_molar": 17.06697522203416,
"formula_full": "Li4 Ga4 Br16",
"formula_reduced": "LiGaBr4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 14
}
]
}