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{
"id": "mp-650996",
"created_at": "2022-09-04T14:44:24.695322Z",
"structure_string": "Ru28 C80 S8 O80\n1.0\n11.407386 0.000000 0.000000\n0.000000 14.548652 0.000000\n0.000000 0.000000 21.507221\nRu C S O\n28 80 8 80\ndirect\n0.966880 0.643826 0.297661 Ru\n0.782710 0.393561 0.814547 Ru\n0.457146 0.969658 0.189630 Ru\n0.111452 0.882153 0.015045 Ru\n0.349627 0.769542 0.598538 Ru\n0.738134 0.437680 0.387437 Ru\n0.033120 0.143826 0.202339 Ru\n0.217290 0.893561 0.685453 Ru\n0.053883 0.043855 0.081346 Ru\n0.446117 0.956145 0.581346 Ru\n0.542854 0.469658 0.310370 Ru\n0.849627 0.730458 0.401462 Ru\n0.888548 0.382153 0.484955 Ru\n0.042854 0.030342 0.689630 Ru\n0.533120 0.356174 0.797661 Ru\n0.388548 0.117847 0.515045 Ru\n0.553883 0.456145 0.918654 Ru\n0.650373 0.269542 0.901462 Ru\n0.611452 0.617847 0.984955 Ru\n0.946117 0.543855 0.418654 Ru\n0.466880 0.856174 0.702339 Ru\n0.717290 0.606439 0.314547 Ru\n0.282710 0.106439 0.185453 Ru\n0.261866 0.937680 0.112563 Ru\n0.761866 0.562320 0.887437 Ru\n0.957146 0.530342 0.810370 Ru\n0.238134 0.062320 0.612563 Ru\n0.150373 0.230458 0.098538 Ru\n0.477688 0.180296 0.580599 C\n0.728657 0.169275 0.864570 C\n0.004964 0.100124 0.007422 C\n0.596119 0.693793 0.318048 C\n0.277747 0.116296 0.272261 C\n0.400785 0.498794 0.904187 C\n0.859312 0.581532 0.742742 C\n0.504423 0.207694 0.904544 C\n0.271343 0.669275 0.635430 C\n0.749153 0.679568 0.851295 C\n0.558991 0.031799 0.245346 C\n0.700267 0.230312 0.981884 C\n0.943249 0.134774 0.680469 C\n0.900785 0.001206 0.095813 C\n0.941009 0.968201 0.745346 C\n0.126344 0.103672 0.554453 C\n0.099215 0.501206 0.404187 C\n0.056751 0.634774 0.819531 C\n0.249153 0.820432 0.148705 C\n0.125367 0.665534 0.318139 C\n0.004423 0.292306 0.095456 C\n0.995036 0.600124 0.492578 C\n0.977688 0.319704 0.419401 C\n0.819280 0.271534 0.517418 C\n0.403881 0.193793 0.181952 C\n0.563998 0.236550 0.767145 C\n0.979747 0.965287 0.616948 C\n0.058991 0.468201 0.754654 C\n0.625367 0.834466 0.681861 C\n0.874633 0.165534 0.181861 C\n0.750847 0.320432 0.351295 C\n0.359312 0.918468 0.257258 C\n0.228657 0.330725 0.135430 C\n0.903881 0.306207 0.818048 C\n0.987155 0.093962 0.280705 C\n0.873656 0.603672 0.945547 C\n0.487155 0.406038 0.719295 C\n0.250847 0.179568 0.648705 C\n0.599215 0.998794 0.595813 C\n0.626344 0.396328 0.445547 C\n0.504964 0.399876 0.992578 C\n0.373656 0.896328 0.054453 C\n0.200267 0.269688 0.018116 C\n0.022312 0.819704 0.080599 C\n0.777747 0.383704 0.727739 C\n0.222253 0.883704 0.772261 C\n0.180720 0.771534 0.982582 C\n0.680720 0.728466 0.017418 C\n0.520253 0.034713 0.116948 C\n0.063998 0.263450 0.232855 C\n0.198217 0.967471 0.960535 C\n0.481435 0.618573 0.039610 C\n0.140688 0.081532 0.757258 C\n0.495036 0.899876 0.507422 C\n0.012845 0.593962 0.219295 C\n0.995577 0.792306 0.404544 C\n0.512845 0.906038 0.780705 C\n0.301783 0.032529 0.460535 C\n0.522312 0.680296 0.919401 C\n0.981435 0.881427 0.960390 C\n0.374633 0.334466 0.818139 C\n0.319280 0.228466 0.482582 C\n0.479747 0.534713 0.383052 C\n0.698217 0.532529 0.039465 C\n0.518565 0.118573 0.460390 C\n0.799733 0.769688 0.481884 C\n0.556751 0.865226 0.180469 C\n0.299733 0.730312 0.518116 C\n0.771343 0.830725 0.364570 C\n0.936002 0.763450 0.267145 C\n0.096119 0.806207 0.681952 C\n0.640688 0.418468 0.242742 C\n0.020252 0.465287 0.883052 C\n0.801783 0.467471 0.539465 C\n0.441009 0.531799 0.254654 C\n0.436002 0.736550 0.732855 C\n0.722253 0.616296 0.227739 C\n0.443249 0.365226 0.319531 C\n0.495577 0.707694 0.595456 C\n0.018565 0.381427 0.539610 C\n0.381207 0.008139 0.687315 S\n0.881207 0.491861 0.312685 S\n0.762723 0.406414 0.930208 S\n0.237277 0.906414 0.569792 S\n0.118793 0.991861 0.187315 S\n0.737277 0.593586 0.430208 S\n0.618793 0.508139 0.812685 S\n0.262723 0.093586 0.069792 S\n0.239379 0.747939 0.171207 O\n0.734273 0.207065 0.030098 O\n0.745835 0.487008 0.075304 O\n0.223949 0.678597 0.328319 O\n0.466775 0.721591 0.884211 O\n0.533225 0.221591 0.615789 O\n0.420477 0.664546 0.754807 O\n0.245835 0.012992 0.924696 O\n0.042633 0.565549 0.171504 O\n0.305370 0.524758 0.895736 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O\n0.307513 0.888510 0.298682 O\n0.277752 0.295292 0.463603 O\n0.615832 0.801120 0.174570 O\n0.900207 0.881382 0.928004 O\n0.519941 0.747338 0.318954 O\n0.079964 0.836174 0.409910 O\n0.115832 0.698880 0.825430 O\n0.579523 0.164546 0.745193 O\n0.063771 0.428742 0.924686 O\n0.192487 0.111490 0.798682 O\n0.260621 0.252061 0.671207 O\n0.381409 0.572222 0.220819 O\n0.557271 0.367460 0.480551 O\n0.274235 0.394474 0.157207 O\n0.966775 0.778409 0.115789 O\n0.254165 0.987008 0.424696 O\n0.942729 0.632540 0.980551 O\n0.980059 0.252662 0.818954 O\n0.265727 0.707065 0.469902 O\n0.723949 0.821403 0.671682 O\n0.936229 0.928742 0.575314 O\n0.920477 0.835454 0.245193 O\n0.099793 0.381382 0.571996 O\n0.765727 0.792935 0.530098 O\n0.694630 0.024758 0.604264 O\n0.026004 0.633206 0.539173 O\n0.457367 0.434451 0.671504 O\n0.920036 0.336174 0.090090 O\n0.224886 0.878413 0.826367 O\n0.692487 0.388510 0.201318 O\n0.599793 0.118618 0.428004 O\n0.033225 0.278409 0.384211 O\n0.957367 0.065549 0.328496 O\n0.526004 0.866794 0.460827 O\n0.480059 0.247338 0.181046 O\n0.725765 0.894474 0.342793 O\n0.222248 0.704708 0.963603 O\n",
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"elements": [
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"density": 2.4783468257855925,
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"formula_full": "Ru28 C80 S8 O80",
"formula_reduced": "Ru7C20(SO10)2",
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"energy": -1610.27424022,
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"updated_at": "2021-11-28T01:36:42.894000Z",
"spacegroup": 19
},
{
"id": "mp-1178005",
"created_at": "2022-09-04T14:44:43.072259Z",
"structure_string": "Li4 Cu8 S6\n1.0\n1.898769 7.420055 0.000000\n-1.898769 7.420055 0.000000\n0.000000 3.203059 9.506219\nLi Cu S\n4 8 6\ndirect\n0.835482 0.835482 0.849220 Li\n0.308414 0.308414 0.352248 Li\n0.691586 0.691586 0.647752 Li\n0.164518 0.164518 0.150780 Li\n0.484814 0.484814 0.881933 Cu\n0.469477 0.469477 0.635454 Cu\n0.898918 0.898918 0.513582 Cu\n0.898674 0.898674 0.099458 Cu\n0.101326 0.101326 0.900542 Cu\n0.101082 0.101082 0.486418 Cu\n0.530523 0.530523 0.364546 Cu\n0.515186 0.515186 0.118067 Cu\n0.970086 0.970086 0.274602 S\n0.318005 0.318005 0.622177 S\n0.338483 0.338483 0.043311 S\n0.661517 0.661517 0.956689 S\n0.681995 0.681995 0.377823 S\n0.029914 0.029914 0.725398 S\n",
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"formula_full": "Li4 Cu8 S6",
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"energy": -77.34390267,
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{
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"created_at": "2022-09-04T14:44:23.354827Z",
"structure_string": "Y4 Mg2 Se8\n1.0\n-4.303621 4.303621 4.469490\n4.303621 -4.303621 4.469490\n4.303621 4.303621 -4.469490\nY Mg Se\n4 2 8\ndirect\n0.875000 0.756421 0.381421 Y\n0.506421 0.125000 0.881421 Y\n0.375000 0.493579 0.618579 Y\n0.243579 0.625000 0.118579 Y\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.507929 0.378263 0.261964 Se\n0.754035 0.492071 0.870334 Se\n0.116299 0.245965 0.738036 Se\n0.621737 0.883701 0.129666 Se\n0.242071 0.004035 0.370334 Se\n0.995965 0.366299 0.238036 Se\n0.633701 0.871737 0.629666 Se\n0.128263 0.757929 0.761964 Se\n",
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"formula_full": "Y4 Mg2 Se8",
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{
"id": "mp-752482",
"created_at": "2022-09-04T14:44:23.946993Z",
"structure_string": "Li2 V6 F20\n1.0\n6.564161 0.000000 0.000000\n0.000000 7.458160 0.000000\n0.000000 0.000000 7.883650\nLi V F\n2 6 20\ndirect\n0.317185 0.000000 0.250000 Li\n0.682815 0.000000 0.750000 Li\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.234928 0.500000 V\n0.000000 0.234928 0.000000 V\n0.000000 0.765072 0.500000 V\n0.000000 0.765072 0.000000 V\n0.461310 0.500000 0.750000 F\n0.538690 0.500000 0.250000 F\n0.000000 0.500000 0.000000 F\n0.301402 0.301146 0.028931 F\n0.698598 0.301146 0.971069 F\n0.301402 0.301146 0.471069 F\n0.698598 0.301146 0.528931 F\n0.952175 0.231167 0.250000 F\n0.047825 0.231167 0.750000 F\n0.166110 0.000000 0.449599 F\n0.833890 0.000000 0.550401 F\n0.166110 0.000000 0.050401 F\n0.833890 0.000000 0.949599 F\n0.047825 0.768833 0.750000 F\n0.952175 0.768833 0.250000 F\n0.301402 0.698854 0.028931 F\n0.698598 0.698854 0.971069 F\n0.301402 0.698854 0.471069 F\n0.698598 0.698854 0.528931 F\n0.000000 0.500000 0.500000 F\n",
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{
"id": "mp-766789",
"created_at": "2022-09-04T14:44:26.490086Z",
"structure_string": "Mn6 F18\n1.0\n4.288287 -7.427530 0.000000\n4.288287 7.427530 0.000000\n0.000000 0.000000 4.695119\nMn F\n6 18\ndirect\n0.330117 0.000000 0.500000 Mn\n0.336948 0.336948 0.000000 Mn\n0.663052 0.000000 0.000000 Mn\n0.669883 0.669883 0.500000 Mn\n0.000000 0.330117 0.500000 Mn\n0.000000 0.663052 0.000000 Mn\n0.126133 0.240329 0.763056 F\n0.240329 0.126133 0.236944 F\n0.202204 0.428531 0.271314 F\n0.428531 0.202204 0.728686 F\n0.095893 0.554277 0.759316 F\n0.554277 0.095893 0.240684 F\n0.445723 0.541616 0.759316 F\n0.541616 0.445723 0.240684 F\n0.114196 0.873867 0.763056 F\n0.873867 0.114196 0.236944 F\n0.226328 0.797796 0.271314 F\n0.797796 0.226328 0.728686 F\n0.571469 0.773672 0.271314 F\n0.773672 0.571469 0.728686 F\n0.904107 0.458384 0.240684 F\n0.458384 0.904107 0.759316 F\n0.759671 0.885804 0.763056 F\n0.885804 0.759671 0.236944 F\n",
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{
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"structure_string": "Ca8 Si4 O16\n1.0\n6.815574 0.000000 0.000000\n0.000000 5.575699 0.000000\n0.000000 4.827750 9.350042\nCa Si O\n8 4 16\ndirect\n0.503316 0.481161 0.797485 Ca\n0.003316 0.518839 0.702515 Ca\n0.496684 0.518839 0.202515 Ca\n0.996684 0.481161 0.297485 Ca\n0.158916 0.204475 0.069026 Ca\n0.658916 0.795525 0.430974 Ca\n0.841084 0.795525 0.930974 Ca\n0.341084 0.204475 0.569026 Ca\n0.718992 0.150278 0.081537 Si\n0.218992 0.849722 0.418463 Si\n0.281008 0.849722 0.918463 Si\n0.781008 0.150278 0.581537 Si\n0.830697 0.221195 0.927691 O\n0.330697 0.778805 0.572309 O\n0.169303 0.778805 0.072309 O\n0.669303 0.221195 0.427691 O\n0.832093 0.350759 0.136218 O\n0.332093 0.649241 0.363782 O\n0.167907 0.649241 0.863782 O\n0.667907 0.350759 0.636218 O\n0.748721 0.828278 0.195598 O\n0.248721 0.171722 0.304402 O\n0.251279 0.171722 0.804402 O\n0.751279 0.828278 0.695598 O\n0.012632 0.225148 0.555945 O\n0.512632 0.774852 0.944055 O\n0.987368 0.774852 0.444055 O\n0.487368 0.225148 0.055945 O\n",
"nsites": 28,
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"elements": [
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"density": 3.219774944069816,
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"formula_full": "Ca8 Si4 O16",
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{
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"density_atomic": 0.042803707067733315,
"volume": 1495.1975981595544,
"volume_molar": 14.069203750204302,
"formula_full": "Ag2 S16 N18 Cl4 O24",
"formula_reduced": "AgS8N9(ClO6)2",
"formula_anonymous": "AB2C8D9E12",
"energy": -348.92961587,
"energy_per_atom": -5.45202524796875,
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"formation_energy_per_atom": null,
"energy_uncorrected": -323.48761587,
"band_gap": 0.0853000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9860902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.677000Z",
"spacegroup": 122
},
{
"id": "mp-554564",
"created_at": "2022-09-04T14:44:23.810237Z",
"structure_string": "Ta16 Bi32 Br56 O16\n1.0\n14.993703 0.000000 0.000000\n0.000000 14.993703 0.000000\n0.000000 0.000000 18.526910\nTa Bi Br O\n16 32 56 16\ndirect\n0.148892 0.380937 0.500000 Ta\n0.000000 0.500000 0.136975 Ta\n0.500000 0.000000 0.363025 Ta\n0.500000 0.000000 0.136975 Ta\n0.880937 0.648892 0.000000 Ta\n0.000000 0.500000 0.636975 Ta\n0.619063 0.148892 0.500000 Ta\n0.380937 0.851108 0.500000 Ta\n0.500000 0.000000 0.863025 Ta\n0.351108 0.880937 0.000000 Ta\n0.000000 0.500000 0.863025 Ta\n0.500000 0.000000 0.636975 Ta\n0.119063 0.351108 0.000000 Ta\n0.000000 0.500000 0.363025 Ta\n0.851108 0.619063 0.500000 Ta\n0.648892 0.119063 0.000000 Ta\n0.904063 0.888874 0.331608 Bi\n0.008613 0.853094 0.813714 Bi\n0.388874 0.404063 0.831608 Bi\n0.111126 0.904063 0.331608 Bi\n0.008613 0.853094 0.186286 Bi\n0.491387 0.353094 0.313714 Bi\n0.646906 0.491387 0.313714 Bi\n0.111126 0.904063 0.668392 Bi\n0.991387 0.146906 0.186286 Bi\n0.853094 0.991387 0.186286 Bi\n0.508613 0.646906 0.313714 Bi\n0.095937 0.111126 0.668392 Bi\n0.904063 0.888874 0.668392 Bi\n0.853094 0.991387 0.813714 Bi\n0.388874 0.404063 0.168392 Bi\n0.404063 0.611126 0.168392 Bi\n0.146906 0.008613 0.813714 Bi\n0.888874 0.095937 0.331608 Bi\n0.646906 0.491387 0.686286 Bi\n0.146906 0.008613 0.186286 Bi\n0.404063 0.611126 0.831608 Bi\n0.611126 0.595937 0.168392 Bi\n0.595937 0.388874 0.831608 Bi\n0.611126 0.595937 0.831608 Bi\n0.595937 0.388874 0.168392 Bi\n0.508613 0.646906 0.686286 Bi\n0.353094 0.508613 0.313714 Bi\n0.095937 0.111126 0.331608 Bi\n0.491387 0.353094 0.686286 Bi\n0.991387 0.146906 0.813714 Bi\n0.888874 0.095937 0.668392 Bi\n0.353094 0.508613 0.686286 Bi\n0.611660 0.875667 0.852697 Br\n0.875667 0.388340 0.147303 Br\n0.244337 0.954226 0.500000 Br\n0.584339 0.084339 0.750000 Br\n0.375667 0.111660 0.352697 Br\n0.014274 0.752534 0.000000 Br\n0.454226 0.744337 0.000000 Br\n0.624333 0.888340 0.647303 Br\n0.415661 0.915661 0.750000 Br\n0.258098 0.809539 0.100631 Br\n0.741902 0.190461 0.100631 Br\n0.252534 0.514274 0.500000 Br\n0.545774 0.255663 0.000000 Br\n0.045774 0.244337 0.500000 Br\n0.611660 0.875667 0.147303 Br\n0.690461 0.241902 0.600631 Br\n0.758098 0.690461 0.399369 Br\n0.241902 0.309539 0.600631 Br\n0.747466 0.485726 0.500000 Br\n0.111660 0.624333 0.647303 Br\n0.888340 0.375667 0.352697 Br\n0.309539 0.758098 0.399369 Br\n0.111660 0.624333 0.352697 Br\n0.255663 0.454226 0.000000 Br\n0.741902 0.190461 0.899369 Br\n0.915661 0.584339 0.750000 Br\n0.888340 0.375667 0.647303 Br\n0.809539 0.741902 0.899369 Br\n0.985726 0.247466 0.000000 Br\n0.190461 0.258098 0.899369 Br\n0.415661 0.915661 0.250000 Br\n0.752534 0.985726 0.000000 Br\n0.584339 0.084339 0.250000 Br\n0.915661 0.584339 0.250000 Br\n0.247466 0.014274 0.000000 Br\n0.258098 0.809539 0.899369 Br\n0.375667 0.111660 0.647303 Br\n0.084339 0.415661 0.250000 Br\n0.624333 0.888340 0.352697 Br\n0.744337 0.545774 0.000000 Br\n0.190461 0.258098 0.100631 Br\n0.758098 0.690461 0.600631 Br\n0.875667 0.388340 0.852697 Br\n0.485726 0.252534 0.500000 Br\n0.124333 0.611660 0.147303 Br\n0.690461 0.241902 0.399369 Br\n0.954226 0.755663 0.500000 Br\n0.809539 0.741902 0.100631 Br\n0.388340 0.124333 0.147303 Br\n0.309539 0.758098 0.600631 Br\n0.084339 0.415661 0.750000 Br\n0.241902 0.309539 0.399369 Br\n0.388340 0.124333 0.852697 Br\n0.124333 0.611660 0.852697 Br\n0.514274 0.747466 0.500000 Br\n0.755663 0.045774 0.500000 Br\n0.063208 0.426080 0.926468 O\n0.936792 0.573920 0.926468 O\n0.436792 0.926080 0.426468 O\n0.936792 0.573920 0.073532 O\n0.926080 0.563208 0.573532 O\n0.073920 0.436792 0.426468 O\n0.563208 0.073920 0.573532 O\n0.436792 0.926080 0.573532 O\n0.926080 0.563208 0.426468 O\n0.563208 0.073920 0.426468 O\n0.426080 0.936792 0.926468 O\n0.426080 0.936792 0.073532 O\n0.073920 0.436792 0.573532 O\n0.573920 0.063208 0.073532 O\n0.573920 0.063208 0.926468 O\n0.063208 0.426080 0.073532 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Ta",
"Bi",
"Br",
"O"
],
"chemical_system": "Bi-Br-O-Ta",
"density": 5.706418512473721,
"density_atomic": 0.02881114023488944,
"volume": 4165.055566064808,
"volume_molar": 20.90212574338646,
"formula_full": "Ta16 Bi32 Br56 O16",
"formula_reduced": "Ta2Bi4Br7O2",
"formula_anonymous": "A2B2C4D7",
"energy": -652.90981383,
"energy_per_atom": -5.440915115249999,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -612.01381383,
"band_gap": 0.4864999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001975,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.815000Z",
"spacegroup": 128
}
]
}