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{
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"results": [
{
"id": "mp-28518",
"created_at": "2022-09-04T14:39:21.126116Z",
"structure_string": "Tl12 S2 Br8\n1.0\n9.008798 0.000000 0.000000\n0.000000 9.008798 0.000000\n0.000000 0.000000 9.567341\nTl S Br\n12 2 8\ndirect\n0.686818 0.894184 0.500000 Tl\n0.313182 0.105816 0.500000 Tl\n0.605816 0.813182 0.000000 Tl\n0.105816 0.686818 0.500000 Tl\n0.894184 0.313182 0.500000 Tl\n0.186818 0.605816 0.000000 Tl\n0.813182 0.394184 0.000000 Tl\n0.394184 0.186818 0.000000 Tl\n0.000000 0.000000 0.800402 Tl\n0.500000 0.500000 0.699598 Tl\n0.000000 0.000000 0.199598 Tl\n0.500000 0.500000 0.300402 Tl\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.169931 0.330069 0.750000 Br\n0.669931 0.169931 0.750000 Br\n0.330069 0.830069 0.750000 Br\n0.830069 0.669931 0.750000 Br\n0.830069 0.669931 0.250000 Br\n0.330069 0.830069 0.250000 Br\n0.669931 0.169931 0.250000 Br\n0.169931 0.330069 0.250000 Br\n",
"nsites": 22,
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"elements": [
"Tl",
"S",
"Br"
],
"chemical_system": "Br-S-Tl",
"density": 6.749255300525397,
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"volume": 776.470483948279,
"volume_molar": 21.254611592372076,
"formula_full": "Tl12 S2 Br8",
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"formula_anonymous": "AB4C6",
"energy": -71.17885868,
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"updated_at": "2021-11-28T01:34:36.466000Z",
"spacegroup": 128
},
{
"id": "mp-1219153",
"created_at": "2022-09-04T14:39:21.622433Z",
"structure_string": "Rb2 Tl2 P4 H8 O16\n1.0\n4.606808 0.000000 0.000000\n0.000000 6.568665 0.000000\n0.000000 0.460371 14.495829\nRb Tl P H O\n2 2 4 8 16\ndirect\n0.509672 0.261321 0.121792 Rb\n0.009672 0.738679 0.878208 Rb\n0.497180 0.738393 0.383157 Tl\n0.997180 0.261607 0.616843 Tl\n0.022425 0.241915 0.371892 P\n0.522425 0.758085 0.628108 P\n0.976906 0.757953 0.128487 P\n0.476906 0.242047 0.871513 P\n0.484701 0.242200 0.431350 H\n0.984701 0.757800 0.568650 H\n0.513031 0.757870 0.070354 H\n0.013031 0.242130 0.929646 H\n0.000352 0.996768 0.248686 H\n0.500352 0.003232 0.751314 H\n0.998287 0.502803 0.249152 H\n0.498287 0.497197 0.750848 H\n0.155590 0.394719 0.299483 O\n0.655590 0.605281 0.700517 O\n0.845412 0.601900 0.200043 O\n0.345412 0.398100 0.799957 O\n0.908054 0.048076 0.324901 O\n0.408054 0.951924 0.675099 O\n0.086728 0.952945 0.176108 O\n0.586728 0.047055 0.823892 O\n0.280703 0.173334 0.439225 O\n0.780703 0.826666 0.560775 O\n0.718445 0.826265 0.062282 O\n0.218445 0.173735 0.937718 O\n0.780884 0.334013 0.430345 O\n0.280884 0.665987 0.569655 O\n0.221629 0.668685 0.071210 O\n0.721629 0.331315 0.928790 O\n",
"nsites": 32,
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"elements": [
"Rb",
"Tl",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Rb-Tl",
"density": 3.663090424888718,
"density_atomic": 0.0729507389188792,
"volume": 438.6521709613362,
"volume_molar": 8.255078494402348,
"formula_full": "Rb2 Tl2 P4 H8 O16",
"formula_reduced": "RbTlP2(HO2)4",
"formula_anonymous": "ABC2D4E8",
"energy": -200.3394209,
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"band_gap": 4.6684,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.302000Z",
"spacegroup": 4
},
{
"id": "mp-1200383",
"created_at": "2022-09-04T14:39:24.643461Z",
"structure_string": "In6 Sn12 P6 H144 C48\n1.0\n13.375701 0.000000 0.000000\n-6.613283 11.873313 0.000000\n-0.622550 -7.453562 19.427964\nIn Sn P H C\n6 12 6 144 48\ndirect\n0.587508 0.903792 0.808492 In\n0.412492 0.096208 0.191508 In\n0.432537 0.472784 0.735152 In\n0.567463 0.527216 0.264848 In\n0.204628 0.644656 0.706061 In\n0.795372 0.355344 0.293939 In\n0.601842 0.736316 0.941635 Sn\n0.398158 0.263684 0.058365 Sn\n0.788660 0.727623 0.801096 Sn\n0.211340 0.272377 0.198904 Sn\n0.068137 0.317350 0.739417 Sn\n0.931863 0.682650 0.260583 Sn\n0.147531 0.318240 0.560250 Sn\n0.852469 0.681760 0.439750 Sn\n0.487127 0.814921 0.591677 Sn\n0.512873 0.185079 0.408323 Sn\n0.397010 0.016116 0.726197 Sn\n0.602990 0.983884 0.273803 Sn\n0.588652 0.706483 0.813182 P\n0.411348 0.293517 0.186818 P\n0.229372 0.452602 0.688187 P\n0.770628 0.547398 0.311813 P\n0.414116 0.829177 0.704095 P\n0.585884 0.170823 0.295905 P\n0.777911 0.975938 0.745225 H\n0.222089 0.024062 0.254775 H\n0.765023 0.103544 0.787016 H\n0.234977 0.896456 0.212984 H\n0.828860 0.053218 0.836147 H\n0.171140 0.946782 0.163853 H\n0.437306 0.900344 0.898506 H\n0.562694 0.099656 0.101494 H\n0.584031 0.000818 0.946464 H\n0.415969 0.999182 0.053536 H\n0.520531 0.048354 0.896045 H\n0.479469 0.951646 0.103955 H\n0.695384 0.980194 0.990732 H\n0.304616 0.019806 0.009268 H\n0.728695 0.937091 0.057544 H\n0.271305 0.062909 0.942456 H\n0.811940 0.950809 0.991678 H\n0.188060 0.049191 0.008322 H\n0.399930 0.738435 0.955542 H\n0.600070 0.261565 0.044458 H\n0.370778 0.588774 0.940220 H\n0.629222 0.411226 0.059780 H\n0.442891 0.703027 0.023596 H\n0.557109 0.296973 0.976405 H\n0.602426 0.535154 0.942217 H\n0.397574 0.464846 0.057783 H\n0.750864 0.657336 0.960101 H\n0.249136 0.342664 0.039899 H\n0.668371 0.649219 0.026197 H\n0.331629 0.350781 0.973803 H\n0.774049 0.693885 0.663762 H\n0.225951 0.306115 0.336238 H\n0.854183 0.852814 0.713034 H\n0.145817 0.147186 0.286966 H\n0.923537 0.767142 0.706182 H\n0.076463 0.232858 0.293818 H\n0.754734 0.536786 0.837835 H\n0.245266 0.463214 0.162165 H\n0.716070 0.488564 0.746242 H\n0.283930 0.511436 0.253758 H\n0.866331 0.571486 0.788431 H\n0.133669 0.428514 0.211569 H\n0.910787 0.859540 0.935680 H\n0.089213 0.140460 0.064320 H\n0.010900 0.872995 0.879427 H\n0.989100 0.127005 0.120573 H\n0.941292 0.958819 0.888813 H\n0.058708 0.041181 0.111187 H\n0.360183 0.400658 0.846039 H\n0.639817 0.599342 0.153961 H\n0.332432 0.272008 0.774821 H\n0.667568 0.727992 0.225179 H\n0.476808 0.377025 0.825237 H\n0.523192 0.622975 0.174763 H\n0.519015 0.481067 0.614977 H\n0.480985 0.518933 0.385023 H\n0.588697 0.433709 0.662496 H\n0.411303 0.566291 0.337504 H\n0.444689 0.329182 0.612830 H\n0.555311 0.670818 0.387170 H\n0.104006 0.128466 0.701166 H\n0.895994 0.871534 0.298834 H\n0.955841 0.073700 0.711089 H\n0.044159 0.926300 0.288911 H\n0.996408 0.102579 0.634652 H\n0.003592 0.897421 0.365348 H\n0.884202 0.305842 0.667664 H\n0.115798 0.694158 0.332336 H\n0.846138 0.272930 0.743593 H\n0.153862 0.727070 0.256407 H\n0.940699 0.425275 0.749945 H\n0.059301 0.574725 0.250055 H\n0.192414 0.358630 0.861582 H\n0.807586 0.641370 0.138418 H\n0.140389 0.461112 0.875601 H\n0.859611 0.538888 0.124399 H\n0.042849 0.307090 0.866271 H\n0.957151 0.692910 0.133729 H\n0.203324 0.501888 0.514311 H\n0.796676 0.498112 0.485689 H\n0.318250 0.469387 0.508337 H\n0.681750 0.530613 0.491663 H\n0.185137 0.375672 0.444855 H\n0.814863 0.624328 0.555145 H\n0.934878 0.302372 0.544637 H\n0.065122 0.697628 0.455363 H\n0.930807 0.182929 0.476373 H\n0.069193 0.817071 0.523627 H\n0.914765 0.170586 0.558849 H\n0.085235 0.829414 0.441151 H\n0.277961 0.210248 0.541331 H\n0.722039 0.789752 0.458669 H\n0.140065 0.111526 0.557240 H\n0.859935 0.888474 0.442760 H\n0.149667 0.124208 0.474181 H\n0.850333 0.875792 0.525819 H\n0.096127 0.581568 0.571467 H\n0.903873 0.418432 0.428533 H\n0.986620 0.528180 0.620088 H\n0.013380 0.471820 0.379912 H\n0.062879 0.682857 0.628978 H\n0.937121 0.317143 0.371022 H\n0.253447 0.712541 0.848654 H\n0.746553 0.287459 0.151346 H\n0.174636 0.776610 0.826489 H\n0.825364 0.223390 0.173511 H\n0.098933 0.621880 0.817658 H\n0.901067 0.378120 0.182342 H\n0.329235 0.823430 0.510127 H\n0.670765 0.176570 0.489873 H\n0.393347 0.749167 0.456947 H\n0.606653 0.250833 0.543053 H\n0.279666 0.668948 0.496592 H\n0.720334 0.331052 0.503408 H\n0.616856 0.726170 0.624457 H\n0.383144 0.273830 0.375543 H\n0.476112 0.603109 0.575330 H\n0.523888 0.396891 0.424670 H\n0.584882 0.683160 0.532718 H\n0.415118 0.316840 0.467282 H\n0.704152 0.019153 0.643551 H\n0.295848 0.980847 0.356449 H\n0.668242 0.981002 0.552618 H\n0.331758 0.018998 0.447382 H\n0.607735 0.055321 0.608746 H\n0.392265 0.944679 0.391254 H\n0.630125 0.186147 0.757940 H\n0.369875 0.813853 0.242060 H\n0.552424 0.256763 0.795946 H\n0.447576 0.743237 0.204054 H\n0.582670 0.171605 0.835833 H\n0.417330 0.828395 0.164167 H\n0.426489 0.052955 0.603238 H\n0.573511 0.947045 0.396762 H\n0.273519 0.960970 0.599976 H\n0.726481 0.039030 0.400024 H\n0.348990 0.120279 0.645447 H\n0.651010 0.879721 0.354553 H\n0.272867 0.987304 0.828060 H\n0.727133 0.012696 0.171940 H\n0.250119 0.078886 0.790069 H\n0.749881 0.921114 0.209931 H\n0.173578 0.918576 0.746957 H\n0.826422 0.081424 0.253043 H\n0.760756 0.023429 0.792027 C\n0.239244 0.976571 0.207973 C\n0.524894 0.970713 0.898125 C\n0.475106 0.029287 0.101875 C\n0.724739 0.924076 0.002870 C\n0.275261 0.075924 0.997130 C\n0.432845 0.685200 0.968176 C\n0.567155 0.314800 0.031824 C\n0.663539 0.631624 0.970945 C\n0.336461 0.368376 0.029055 C\n0.840989 0.765021 0.709601 C\n0.159011 0.234979 0.290399 C\n0.780286 0.560735 0.792641 C\n0.219714 0.439265 0.207359 C\n0.929763 0.872269 0.886952 C\n0.070237 0.127731 0.113048 C\n0.395796 0.368046 0.803507 C\n0.604204 0.631954 0.196493 C\n0.504881 0.423876 0.645543 C\n0.495119 0.576124 0.354457 C\n0.025760 0.132716 0.690340 C\n0.974240 0.867284 0.309660 C\n0.915861 0.331558 0.722677 C\n0.084139 0.668442 0.277323 C\n0.117910 0.367768 0.849301 C\n0.882090 0.632232 0.150699 C\n0.223181 0.429969 0.499508 C\n0.776819 0.570031 0.500492 C\n0.958927 0.233314 0.532000 C\n0.041073 0.766686 0.468000 C\n0.183404 0.173330 0.529784 C\n0.816596 0.826670 0.470216 C\n0.071893 0.604222 0.621383 C\n0.928107 0.395778 0.378617 C\n0.180486 0.695333 0.812562 C\n0.819514 0.304667 0.187438 C\n0.356011 0.757108 0.503099 C\n0.643989 0.242892 0.496901 C\n0.548963 0.691665 0.579339 C\n0.451037 0.308335 0.420661 C\n0.634804 0.988922 0.600241 C\n0.365196 0.011078 0.399759 C\n0.560653 0.177344 0.786494 C\n0.439347 0.822656 0.213506 C\n0.356665 0.040078 0.632078 C\n0.643335 0.959922 0.367922 C\n0.256099 0.998033 0.779521 C\n0.743901 0.001967 0.220479 C\n",
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"elements": [
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],
"chemical_system": "C-H-In-P-Sn",
"density": 1.625824433474115,
"density_atomic": 0.0700064398647539,
"volume": 3085.430432075855,
"volume_molar": 8.602266836642787,
"formula_full": "In6 Sn12 P6 H144 C48",
"formula_reduced": "InSn2P(H3C)8",
"formula_anonymous": "ABC2D8E24",
"energy": -1048.32177941,
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"updated_at": "2021-11-28T01:34:30.053000Z",
"spacegroup": 2
},
{
"id": "mp-541566",
"created_at": "2022-09-04T14:39:21.634497Z",
"structure_string": "K2 Mg1 B12 H20 O30\n1.0\n7.616530 0.000000 0.000000\n-0.251524 7.872888 0.000000\n-0.870262 -3.510242 10.324638\nK Mg B H O\n2 1 12 20 30\ndirect\n0.736860 0.366615 0.402125 K\n0.263140 0.633385 0.597875 K\n0.000000 0.000000 0.000000 Mg\n0.357554 0.153918 0.443771 B\n0.642446 0.846082 0.556229 B\n0.459499 0.758942 0.044104 B\n0.540501 0.241058 0.955896 B\n0.332555 0.015326 0.205209 B\n0.667445 0.984674 0.794791 B\n0.166792 0.699542 0.115599 B\n0.833208 0.300458 0.884401 B\n0.114949 0.567833 0.292164 B\n0.885051 0.432167 0.707836 B\n0.129876 0.895199 0.353257 B\n0.870124 0.104801 0.646743 B\n0.396472 0.307623 0.632308 H\n0.603528 0.692377 0.367692 H\n0.302486 0.970111 0.870741 H\n0.697514 0.029889 0.129259 H\n0.121147 0.051509 0.598097 H\n0.878853 0.948491 0.401903 H\n0.283947 0.465765 0.859299 H\n0.716053 0.534235 0.140701 H\n0.020718 0.358027 0.039151 H\n0.979282 0.641973 0.960849 H\n0.130579 0.976768 0.782006 H\n0.869421 0.023232 0.217994 H\n0.192978 0.284872 0.761637 H\n0.807022 0.715128 0.238363 H\n0.284912 0.187635 0.103340 H\n0.715088 0.812365 0.896660 H\n0.124938 0.304855 0.263534 H\n0.875062 0.695145 0.736466 H\n0.386989 0.429833 0.056874 H\n0.613011 0.570167 0.943126 H\n0.210048 0.114354 0.141949 O\n0.789952 0.885646 0.858051 O\n0.419353 0.133820 0.325797 O\n0.580647 0.866180 0.674203 O\n0.224561 0.041502 0.458725 O\n0.775439 0.958498 0.541275 O\n0.101242 0.417655 0.331311 O\n0.898758 0.582345 0.668689 O\n0.110857 0.553071 0.162398 O\n0.889143 0.446929 0.837602 O\n0.133665 0.730588 0.387461 O\n0.866335 0.269412 0.612539 O\n0.029404 0.747875 0.033722 O\n0.970596 0.252125 0.966278 O\n0.562647 0.705987 0.453673 O\n0.437353 0.294013 0.546327 O\n0.822600 0.075435 0.149527 O\n0.177400 0.924565 0.850473 O\n0.466648 0.935110 0.118024 O\n0.533352 0.064890 0.881976 O\n0.406415 0.299953 0.034880 O\n0.593585 0.700047 0.965120 O\n0.221586 0.866838 0.229103 O\n0.778414 0.133162 0.770897 O\n0.721819 0.614026 0.230660 O\n0.278181 0.385974 0.769340 O\n0.324356 0.638097 0.043864 O\n0.675644 0.361903 0.956136 O\n0.054584 0.065601 0.675025 O\n0.945416 0.934399 0.324975 O\n",
"nsites": 65,
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"formula_full": "K2 Mg1 B12 H20 O30",
"formula_reduced": "K2MgB12(H2O3)10",
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"energy": -438.99685287,
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"updated_at": "2021-11-28T01:34:23.750000Z",
"spacegroup": 2
},
{
"id": "mp-1112834",
"created_at": "2022-09-04T14:39:19.885071Z",
"structure_string": "Cs2 Li1 Nd1 I6\n1.0\n0.000000 6.127805 6.127805\n6.127805 0.000000 6.127805\n6.127805 6.127805 0.000000\nCs Li Nd I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.745926 0.254074 0.254074 I\n0.254074 0.254074 0.745926 I\n0.254074 0.745926 0.745926 I\n0.254074 0.745926 0.254074 I\n0.745926 0.254074 0.745926 I\n0.745926 0.745926 0.254074 I\n",
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],
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"id": "mp-23979",
"created_at": "2022-09-04T14:39:18.091407Z",
"structure_string": "K6 H2 Se4 O16\n1.0\n3.013063 7.682425 0.000000\n-3.013063 7.682425 0.000000\n0.000000 2.418318 10.058906\nK H Se O\n6 2 4 16\ndirect\n0.757195 0.242805 0.250000 K\n0.242805 0.757195 0.750000 K\n0.538966 0.071692 0.652036 K\n0.928308 0.461034 0.847964 K\n0.071692 0.538966 0.152036 K\n0.461034 0.928308 0.347964 K\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.112368 0.655088 0.461339 Se\n0.344912 0.887632 0.038661 Se\n0.887632 0.344912 0.538661 Se\n0.655088 0.112368 0.961339 Se\n0.411205 0.334427 0.881392 O\n0.665573 0.588795 0.618608 O\n0.588795 0.665573 0.118608 O\n0.334427 0.411205 0.381392 O\n0.594426 0.095591 0.125275 O\n0.904409 0.405574 0.374725 O\n0.405574 0.904409 0.874725 O\n0.095591 0.594426 0.625275 O\n0.850565 0.832208 0.399673 O\n0.167793 0.149435 0.100327 O\n0.149435 0.167793 0.600327 O\n0.832207 0.850565 0.899673 O\n0.169623 0.824896 0.438475 O\n0.175104 0.830377 0.061525 O\n0.830377 0.175104 0.561525 O\n0.824896 0.169623 0.938475 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"H",
"Se",
"O"
],
"chemical_system": "H-K-O-Se",
"density": 2.882753433789032,
"density_atomic": 0.06012716736964623,
"volume": 465.6796790020601,
"volume_molar": 10.015673485792936,
"formula_full": "K6 H2 Se4 O16",
"formula_reduced": "K3H(SeO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -153.02187515,
"energy_per_atom": -5.465066969642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.02987515,
"band_gap": 3.5728,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.424000Z",
"spacegroup": 15
}
]
}