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{
"count": 146323,
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"results": [
{
"id": "mp-1212169",
"created_at": "2022-09-04T14:41:47.303791Z",
"structure_string": "K4 Cd2 H4 C16 N12 O16\n1.0\n8.341100 0.040615 -0.822778\n-1.791377 9.122833 -0.838175\n0.071665 0.010658 10.093866\nK Cd H C N O\n4 2 4 16 12 16\ndirect\n0.064626 0.927408 0.190856 K\n0.935374 0.072592 0.809144 K\n0.329121 0.372768 0.599226 K\n0.670879 0.627232 0.400774 K\n0.464031 0.246109 0.031047 Cd\n0.535969 0.753891 0.968953 Cd\n0.067673 0.664217 0.762677 H\n0.932327 0.335783 0.237323 H\n0.678264 0.210926 0.545136 H\n0.321736 0.789074 0.454864 H\n0.569479 0.272936 0.346965 C\n0.430521 0.727064 0.653035 C\n0.113141 0.250738 0.113963 C\n0.886859 0.749262 0.886037 C\n0.173304 0.408696 0.107939 C\n0.826696 0.591304 0.892061 C\n0.597239 0.125050 0.299636 C\n0.402761 0.874950 0.700364 C\n0.114667 0.533723 0.155026 C\n0.885333 0.466277 0.844974 C\n0.022154 0.448978 0.765857 C\n0.977846 0.551022 0.234143 C\n0.658753 0.016315 0.365030 C\n0.341247 0.983685 0.634970 C\n0.724068 0.011353 0.505175 C\n0.275932 0.988647 0.494825 C\n0.351421 0.101197 0.726970 N\n0.648579 0.898803 0.273030 N\n0.304780 0.454305 0.044324 N\n0.695220 0.545695 0.955676 N\n0.212017 0.651805 0.117179 N\n0.787983 0.348195 0.882821 N\n0.325263 0.600851 0.052076 N\n0.674737 0.399149 0.947924 N\n0.414761 0.066189 0.842371 N\n0.585239 0.933811 0.157629 N\n0.553722 0.070087 0.170416 N\n0.446278 0.929913 0.829584 N\n0.988249 0.211385 0.174499 O\n0.011751 0.788615 0.825501 O\n0.225873 0.097036 0.456657 O\n0.774127 0.902964 0.543343 O\n0.103228 0.567332 0.722022 O\n0.896772 0.432668 0.277978 O\n0.605341 0.318573 0.471793 O\n0.394659 0.681427 0.528207 O\n0.187769 0.159205 0.055329 O\n0.812231 0.840795 0.944671 O\n0.059994 0.327969 0.738796 O\n0.940006 0.672031 0.261204 O\n0.726654 0.128613 0.590861 O\n0.273346 0.871387 0.409139 O\n0.509976 0.347130 0.262205 O\n0.490024 0.652870 0.737795 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"K",
"Cd",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cd-H-K-N-O",
"density": 2.1613063159038335,
"density_atomic": 0.07018023510461704,
"volume": 769.44740808438,
"volume_molar": 8.580964072039441,
"formula_full": "K4 Cd2 H4 C16 N12 O16",
"formula_reduced": "K2CdH2C8(N3O4)2",
"formula_anonymous": "AB2C2D6E8F8",
"energy": -400.76300347,
"energy_per_atom": -7.4215371012962965,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -384.72300347,
"band_gap": 3.6893,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.444000Z",
"spacegroup": 2
},
{
"id": "mp-1218536",
"created_at": "2022-09-04T14:41:56.288187Z",
"structure_string": "Sr4 Ca1 La1 Tl2 Cu4 O14\n1.0\n-2.712767 2.712767 12.316882\n2.712767 -2.712767 12.316882\n2.712767 2.712767 -12.316882\nSr Ca La Tl Cu O\n4 1 1 2 4 14\ndirect\n0.148342 0.148342 0.000000 Sr\n0.646320 0.646320 0.000000 Sr\n0.851658 0.851658 0.000000 Sr\n0.353680 0.353680 0.000000 Sr\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 Tl\n0.750000 0.250000 0.500000 Tl\n0.571540 0.071540 0.500000 Cu\n0.071540 0.571540 0.500000 Cu\n0.428460 0.928460 0.500000 Cu\n0.928460 0.428460 0.500000 Cu\n0.663947 0.163947 0.500000 O\n0.163947 0.663947 0.500000 O\n0.336053 0.836053 0.500000 O\n0.836053 0.336053 0.500000 O\n0.812992 0.812992 0.497079 O\n0.315913 0.315913 0.502921 O\n0.812992 0.315913 0.000000 O\n0.315913 0.812992 0.000000 O\n0.684087 0.684087 0.497079 O\n0.187008 0.187008 0.502921 O\n0.684087 0.187008 0.000000 O\n0.187008 0.684087 0.000000 O\n0.749783 0.749783 0.000000 O\n0.250217 0.250217 0.000000 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"La",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-La-O-Sr-Tl",
"density": 6.487106001628371,
"density_atomic": 0.07171129881801658,
"volume": 362.5649016061026,
"volume_molar": 8.39775720041346,
"formula_full": "Sr4 Ca1 La1 Tl2 Cu4 O14",
"formula_reduced": "Sr4CaLaTl2(Cu2O7)2",
"formula_anonymous": "ABC2D4E4F14",
"energy": -159.81549538,
"energy_per_atom": -6.146749822307692,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -150.19749538,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.911000Z",
"spacegroup": 139
},
{
"id": "mp-573066",
"created_at": "2022-09-04T14:41:36.072789Z",
"structure_string": "Cs4 C8 S8 N4 O16 F24\n1.0\n3.570137 11.509721 0.000000\n-3.570137 11.509721 0.000000\n0.000000 0.576739 13.788080\nCs C S N O F\n4 8 8 4 16 24\ndirect\n0.145108 0.388640 0.349696 Cs\n0.388640 0.145108 0.849696 Cs\n0.854892 0.611360 0.650304 Cs\n0.611360 0.854892 0.150304 Cs\n0.499178 0.652717 0.380191 C\n0.872731 0.963160 0.388093 C\n0.036840 0.127269 0.111907 C\n0.652717 0.499178 0.880191 C\n0.347283 0.500822 0.119809 C\n0.127269 0.036840 0.611907 C\n0.500822 0.347283 0.619809 C\n0.963160 0.872731 0.888093 C\n0.295371 0.019039 0.582769 S\n0.213282 0.481176 0.087984 S\n0.518824 0.786718 0.412016 S\n0.786718 0.518824 0.912016 S\n0.481176 0.213282 0.587984 S\n0.704629 0.980961 0.417231 S\n0.019039 0.295371 0.082769 S\n0.980961 0.704629 0.917231 S\n0.523154 0.180656 0.474203 N\n0.476846 0.819344 0.525797 N\n0.819344 0.476846 0.025797 N\n0.180656 0.523154 0.974203 N\n0.961516 0.378022 0.850849 O\n0.275172 0.358752 0.604796 O\n0.993188 0.365750 0.176294 O\n0.634250 0.006812 0.323706 O\n0.038484 0.621978 0.149151 O\n0.621978 0.038484 0.649151 O\n0.358752 0.275172 0.104796 O\n0.378022 0.961516 0.350849 O\n0.827159 0.801825 0.471517 O\n0.641248 0.724828 0.895204 O\n0.198175 0.172841 0.028483 O\n0.801825 0.827159 0.971517 O\n0.006812 0.634250 0.823706 O\n0.365751 0.993188 0.676294 O\n0.724828 0.641248 0.395204 O\n0.172841 0.198175 0.528483 O\n0.873282 0.223202 0.157261 F\n0.485687 0.625542 0.932880 F\n0.514313 0.374458 0.067120 F\n0.234959 0.684360 0.104569 F\n0.933060 0.952258 0.970216 F\n0.454398 0.392399 0.715152 F\n0.545602 0.607601 0.284848 F\n0.807730 0.018839 0.829187 F\n0.684360 0.234959 0.604569 F\n0.981161 0.192270 0.670813 F\n0.018839 0.807730 0.329187 F\n0.952258 0.933061 0.470216 F\n0.047742 0.066940 0.529784 F\n0.392399 0.454398 0.215152 F\n0.374458 0.514313 0.567120 F\n0.126718 0.776798 0.842739 F\n0.765041 0.315640 0.895431 F\n0.315640 0.765041 0.395431 F\n0.223202 0.873282 0.657261 F\n0.776798 0.126718 0.342739 F\n0.192270 0.981161 0.170813 F\n0.625542 0.485687 0.432880 F\n0.607601 0.545602 0.784848 F\n0.066939 0.047742 0.029784 F\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Cs",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-Cs-F-N-O-S",
"density": 2.4211957263701307,
"density_atomic": 0.05648023635564932,
"volume": 1133.139733994731,
"volume_molar": 10.662385904476917,
"formula_full": "Cs4 C8 S8 N4 O16 F24",
"formula_reduced": "CsC2S2N(O2F3)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -376.62359542,
"energy_per_atom": -5.8847436784375,
"energy_above_hull": null,
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"energy_uncorrected": -353.09959542,
"band_gap": 5.937399999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.193000Z",
"spacegroup": 15
},
{
"id": "mp-1204279",
"created_at": "2022-09-04T14:41:35.251203Z",
"structure_string": "Si16 Te8 H176 Pd8 C64 Cl16\n1.0\n13.097466 -0.031149 0.460921\n-0.049164 13.319476 1.498432\n-0.050004 0.079834 23.265264\nSi Te H Pd C Cl\n16 8 176 8 64 16\ndirect\n0.242571 0.355132 0.346160 Si\n0.757429 0.644868 0.653840 Si\n0.185063 0.419414 0.629166 Si\n0.814936 0.580586 0.370834 Si\n0.301514 0.913499 0.630720 Si\n0.698486 0.086501 0.369280 Si\n0.078792 0.828914 0.852093 Si\n0.921208 0.171086 0.147907 Si\n0.582868 0.725438 0.876325 Si\n0.417132 0.274562 0.123675 Si\n0.248973 0.887719 0.346266 Si\n0.751027 0.112281 0.653734 Si\n0.115593 0.708607 0.139446 Si\n0.884407 0.291393 0.860554 Si\n0.631520 0.703532 0.164355 Si\n0.368480 0.296468 0.835645 Si\n0.266448 0.846072 0.494085 Te\n0.733552 0.153928 0.505915 Te\n0.236692 0.339877 0.495604 Te\n0.763308 0.660123 0.504396 Te\n0.653469 0.736660 0.016282 Te\n0.346531 0.263340 0.983718 Te\n0.153727 0.762299 0.991695 Te\n0.846273 0.237701 0.008305 Te\n0.325817 0.018215 0.534044 H\n0.674183 0.981785 0.465956 H\n0.421514 0.923354 0.543592 H\n0.578486 0.076646 0.456408 H\n0.392194 0.927151 0.409851 H\n0.607806 0.072849 0.590149 H\n0.286950 0.010978 0.416804 H\n0.713050 0.989022 0.583196 H\n0.075747 0.422399 0.541978 H\n0.924253 0.577601 0.458022 H\n0.173894 0.516248 0.530098 H\n0.826106 0.483752 0.469902 H\n0.235449 0.493663 0.410896 H\n0.764551 0.506337 0.589104 H\n0.117092 0.425563 0.414578 H\n0.882908 0.574437 0.585422 H\n0.556613 0.602453 0.091706 H\n0.443387 0.397547 0.908294 H\n0.491742 0.720080 0.091039 H\n0.508258 0.279920 0.908961 H\n0.475084 0.696209 0.968738 H\n0.524916 0.303791 0.031262 H\n0.564717 0.596846 0.963656 H\n0.435283 0.403154 0.036344 H\n0.992614 0.781798 0.064220 H\n0.007386 0.218202 0.935780 H\n0.091965 0.869387 0.074712 H\n0.908035 0.130613 0.925288 H\n0.053903 0.917604 0.940897 H\n0.946097 0.082396 0.059103 H\n0.971837 0.810199 0.945261 H\n0.028163 0.189801 0.054739 H\n0.388193 0.956155 0.275651 H\n0.611807 0.043845 0.724349 H\n0.269556 0.949002 0.241316 H\n0.730444 0.050998 0.758684 H\n0.292117 0.047486 0.284224 H\n0.707883 0.952514 0.715776 H\n0.361823 0.737940 0.339625 H\n0.638177 0.262060 0.660375 H\n0.247898 0.703401 0.380418 H\n0.752102 0.296599 0.619582 H\n0.245181 0.726339 0.303864 H\n0.754819 0.273661 0.696136 H\n0.088800 0.986485 0.351311 H\n0.911200 0.013515 0.648689 H\n0.071499 0.881763 0.311980 H\n0.928501 0.118237 0.688020 H\n0.071696 0.864743 0.388991 H\n0.928304 0.135257 0.611009 H\n0.241993 0.734918 0.632477 H\n0.758007 0.265082 0.367523 H\n0.374743 0.740207 0.646401 H\n0.625257 0.259793 0.353599 H\n0.282366 0.760412 0.701271 H\n0.717634 0.239588 0.298729 H\n0.171162 0.049075 0.630336 H\n0.828838 0.950925 0.369664 H\n0.113044 0.932427 0.621512 H\n0.886956 0.067573 0.378488 H\n0.151869 0.957048 0.691111 H\n0.848131 0.042952 0.308889 H\n0.405574 0.056572 0.657752 H\n0.594426 0.943428 0.342248 H\n0.382230 0.964455 0.718293 H\n0.617770 0.035545 0.281707 H\n0.476775 0.942967 0.664654 H\n0.523225 0.057033 0.335346 H\n0.318344 0.553608 0.625004 H\n0.681656 0.446392 0.374996 H\n0.330029 0.465140 0.687552 H\n0.669971 0.534860 0.312448 H\n0.374269 0.434715 0.618616 H\n0.625731 0.565285 0.381384 H\n0.006483 0.454474 0.662485 H\n0.993517 0.545526 0.337515 H\n0.095816 0.480360 0.714737 H\n0.904184 0.519640 0.285263 H\n0.080737 0.566889 0.651665 H\n0.919263 0.433111 0.348335 H\n0.106876 0.247392 0.651819 H\n0.893124 0.752608 0.348181 H\n0.239182 0.239893 0.632549 H\n0.760818 0.760107 0.367451 H\n0.200730 0.269860 0.702136 H\n0.799270 0.730140 0.297864 H\n0.175704 0.493317 0.276450 H\n0.824296 0.506683 0.723550 H\n0.306545 0.514605 0.289814 H\n0.693455 0.485395 0.710186 H\n0.272209 0.424828 0.243037 H\n0.727791 0.575172 0.756963 H\n0.070447 0.293087 0.324125 H\n0.929553 0.706913 0.675875 H\n0.168527 0.224092 0.292420 H\n0.831473 0.775908 0.707580 H\n0.135915 0.198137 0.367603 H\n0.864085 0.801863 0.632397 H\n0.371618 0.234824 0.392054 H\n0.628382 0.765176 0.607946 H\n0.397853 0.265098 0.316690 H\n0.602147 0.734902 0.683310 H\n0.428908 0.352025 0.365834 H\n0.571092 0.647975 0.634166 H\n0.720239 0.537162 0.176882 H\n0.279761 0.462838 0.823118 H\n0.799102 0.629893 0.136959 H\n0.200898 0.370107 0.863041 H\n0.783383 0.628152 0.213195 H\n0.216617 0.371848 0.786805 H\n0.509744 0.595089 0.229618 H\n0.490256 0.404911 0.770382 H\n0.567403 0.687540 0.267057 H\n0.432597 0.312460 0.732943 H\n0.466893 0.721566 0.219436 H\n0.533107 0.278434 0.780564 H\n0.729011 0.859372 0.125096 H\n0.270989 0.140628 0.874904 H\n0.614172 0.890451 0.161343 H\n0.385828 0.109549 0.838657 H\n0.720291 0.844537 0.201980 H\n0.279709 0.155463 0.798020 H\n0.741202 0.745478 0.814289 H\n0.258798 0.254522 0.185711 H\n0.768809 0.763951 0.886365 H\n0.231191 0.236049 0.113635 H\n0.751771 0.640172 0.867713 H\n0.248229 0.359828 0.132287 H\n0.525450 0.663373 0.785594 H\n0.474550 0.336627 0.214406 H\n0.542436 0.561712 0.840475 H\n0.457564 0.438288 0.159525 H\n0.431245 0.637458 0.842246 H\n0.568755 0.362542 0.157754 H\n0.555841 0.886069 0.813776 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H\n0.233521 0.860374 0.787748 H\n0.766479 0.139626 0.212252 H\n0.973110 0.676539 0.844174 H\n0.026890 0.323461 0.155826 H\n0.069570 0.692823 0.788286 H\n0.930430 0.307177 0.211714 H\n0.101012 0.642577 0.859600 H\n0.898988 0.357423 0.140400 H\n0.079286 0.892568 0.505591 Pd\n0.920714 0.107432 0.494409 Pd\n0.421419 0.391244 0.507386 Pd\n0.578581 0.608756 0.492614 Pd\n0.608894 0.922211 0.003245 Pd\n0.391106 0.077789 0.996755 Pd\n0.107920 0.579032 0.988666 Pd\n0.892080 0.420968 0.011334 Pd\n0.339870 0.939484 0.550587 C\n0.660130 0.060516 0.449413 C\n0.308384 0.932930 0.412436 C\n0.691616 0.067070 0.587564 C\n0.156647 0.438769 0.548821 C\n0.843353 0.561231 0.451179 C\n0.200848 0.418707 0.412292 C\n0.799152 0.581293 0.587708 C\n0.566438 0.683413 0.094534 C\n0.433562 0.316587 0.905466 C\n0.553719 0.678706 0.955625 C\n0.446281 0.321294 0.044375 C\n0.074389 0.789741 0.071522 C\n0.925611 0.210259 0.928478 C\n0.048617 0.838747 0.931967 C\n0.951383 0.161253 0.068033 C\n0.305543 0.967377 0.280898 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{
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