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{
"id": "mp-1043033",
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"structure_string": "Ge8 Bi4 O24\n1.0\n9.635337 0.000000 0.000000\n0.000000 5.705976 0.000000\n0.000000 2.476035 10.413376\nGe Bi O\n8 4 24\ndirect\n0.677728 0.769460 0.047751 Ge\n0.177728 0.730540 0.952249 Ge\n0.322272 0.230540 0.952249 Ge\n0.822272 0.269460 0.047751 Ge\n0.667750 0.656345 0.474947 Ge\n0.167750 0.843655 0.525053 Ge\n0.332250 0.343655 0.525053 Ge\n0.832250 0.156345 0.474947 Ge\n0.376151 0.762950 0.239589 Bi\n0.876151 0.737050 0.760411 Bi\n0.623849 0.237050 0.760411 Bi\n0.123849 0.262950 0.239589 Bi\n0.749132 0.937149 0.409132 O\n0.249132 0.562851 0.590868 O\n0.250868 0.062851 0.590868 O\n0.750868 0.437149 0.409132 O\n0.694053 0.043497 0.100285 O\n0.194053 0.456503 0.899715 O\n0.305947 0.956503 0.899715 O\n0.805947 0.543497 0.100285 O\n0.006256 0.205049 0.420729 O\n0.506256 0.294951 0.579271 O\n0.993744 0.794951 0.579271 O\n0.493744 0.705049 0.420729 O\n0.982216 0.148295 0.107795 O\n0.482216 0.351705 0.892205 O\n0.017784 0.851705 0.892205 O\n0.517784 0.648295 0.107795 O\n0.694760 0.856221 0.874592 O\n0.194760 0.643779 0.125408 O\n0.305240 0.143779 0.125408 O\n0.805240 0.356221 0.874592 O\n0.694999 0.596613 0.648375 O\n0.194999 0.903387 0.351625 O\n0.305001 0.403387 0.351625 O\n0.805001 0.096613 0.648375 O\n",
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{
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},
{
"id": "mp-1224891",
"created_at": "2022-09-04T14:41:36.563843Z",
"structure_string": "Ga3 Cu3 Si1 Se8\n1.0\n5.679018 0.000000 0.000000\n0.000000 5.679018 0.000000\n0.000000 0.000000 10.769999\nGa Cu Si Se\n3 3 1 8\ndirect\n0.500000 0.000000 0.258858 Ga\n0.000000 0.500000 0.741142 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.257217 Cu\n0.500000 0.000000 0.742783 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Si\n0.754995 0.249669 0.389353 Se\n0.250851 0.753770 0.870975 Se\n0.245005 0.750331 0.389353 Se\n0.749149 0.246230 0.870975 Se\n0.246230 0.250851 0.129025 Se\n0.750331 0.754995 0.610647 Se\n0.753770 0.749149 0.129025 Se\n0.249669 0.245005 0.610647 Se\n",
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{
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"structure_string": "La2 B24 H66 Cl4 O22\n1.0\n-3.957644 -6.850902 0.002878\n-7.909322 -0.003443 0.004151\n0.009829 0.001729 -22.198229\nLa B H Cl O\n2 24 66 4 22\ndirect\n0.666355 0.666758 0.249968 La\n0.666824 0.666504 0.749946 La\n0.000613 0.789792 0.014227 B\n0.789706 0.209842 0.014279 B\n0.209629 0.000501 0.014313 B\n0.000558 0.789768 0.485577 B\n0.789751 0.209870 0.485620 B\n0.209704 0.000397 0.485654 B\n0.209754 0.789736 0.514257 B\n0.000395 0.209804 0.514301 B\n0.789835 0.000619 0.514225 B\n0.209816 0.789723 0.985619 B\n0.000311 0.209822 0.985673 B\n0.789851 0.000514 0.985590 B\n0.998548 0.130315 0.060805 B\n0.130178 0.871206 0.060774 B\n0.871185 0.998774 0.060760 B\n0.998636 0.130160 0.439116 B\n0.130220 0.871018 0.439092 B\n0.871169 0.998686 0.439072 B\n0.871107 0.130360 0.560770 B\n0.998702 0.871253 0.560748 B\n0.130135 0.998718 0.560794 B\n0.871120 0.130178 0.939113 B\n0.998779 0.871053 0.939077 B\n0.130157 0.998623 0.939129 B\n0.260577 0.478632 0.000193 H\n0.478867 0.260555 0.000108 H\n0.261024 0.260335 0.000224 H\n0.260620 0.478678 0.500029 H\n0.478731 0.260320 0.500136 H\n0.260632 0.260606 0.500076 H\n0.998667 0.641406 0.024523 H\n0.641331 0.360341 0.024606 H\n0.360010 0.998366 0.024700 H\n0.998611 0.641378 0.475234 H\n0.641355 0.360334 0.475342 H\n0.360143 0.998186 0.475411 H\n0.360196 0.641336 0.524581 H\n0.998220 0.360264 0.524682 H\n0.641507 0.998640 0.524521 H\n0.360247 0.641289 0.975343 H\n0.998090 0.360292 0.975437 H\n0.641566 0.998485 0.975248 H\n0.325639 0.581778 0.215326 H\n0.584167 0.091034 0.215396 H\n0.091936 0.325286 0.215284 H\n0.322407 0.587205 0.284266 H\n0.584010 0.091626 0.284318 H\n0.090198 0.322032 0.284240 H\n0.091628 0.582957 0.715398 H\n0.325471 0.091835 0.715368 H\n0.582856 0.324967 0.715340 H\n0.090930 0.585539 0.784332 H\n0.322724 0.090606 0.784295 H\n0.587765 0.321884 0.784298 H\n0.569037 0.400325 0.160539 H\n0.400399 0.030611 0.160621 H\n0.030306 0.569159 0.160729 H\n0.568980 0.400467 0.339193 H\n0.400251 0.030524 0.339455 H\n0.030686 0.568826 0.339179 H\n0.030516 0.400411 0.660605 H\n0.569119 0.030391 0.660671 H\n0.400393 0.568928 0.660589 H\n0.030655 0.400382 0.839372 H\n0.568903 0.030747 0.839240 H\n0.400708 0.568730 0.839114 H\n0.761637 0.383641 0.134252 H\n0.383892 0.854683 0.134150 H\n0.854163 0.761687 0.134374 H\n0.761039 0.384742 0.365731 H\n0.384401 0.854214 0.365886 H\n0.854179 0.761063 0.365684 H\n0.854863 0.383310 0.634268 H\n0.761696 0.854277 0.634320 H\n0.384050 0.761417 0.634292 H\n0.854408 0.384539 0.865857 H\n0.761105 0.854301 0.865745 H\n0.384789 0.761072 0.865595 H\n0.000711 0.221991 0.103874 H\n0.221788 0.777365 0.103825 H\n0.777359 0.001049 0.103812 H\n0.000721 0.221789 0.396059 H\n0.221913 0.777002 0.396027 H\n0.777345 0.000891 0.395987 H\n0.777200 0.222135 0.603811 H\n0.001032 0.777422 0.603796 H\n0.221751 0.000914 0.603862 H\n0.777231 0.221846 0.896049 H\n0.001034 0.777133 0.895994 H\n0.221760 0.000743 0.896062 H\n0.332958 0.333714 0.163727 Cl\n0.333224 0.333328 0.335994 Cl\n0.333726 0.333304 0.663785 Cl\n0.333486 0.333397 0.835997 Cl\n0.333536 0.333160 0.999465 O\n0.333281 0.333203 0.499677 O\n0.347271 0.648878 0.249436 O\n0.648792 0.003675 0.249945 O\n0.003567 0.346523 0.249416 O\n0.003553 0.648613 0.749732 O\n0.346822 0.003677 0.749507 O\n0.649785 0.346512 0.749445 O\n0.657213 0.453922 0.164047 O\n0.454131 0.888727 0.164001 O\n0.888464 0.657410 0.164219 O\n0.656703 0.454632 0.335869 O\n0.454467 0.888530 0.336095 O\n0.888683 0.656288 0.335921 O\n0.888667 0.454242 0.663947 O\n0.657292 0.888556 0.664141 O\n0.453845 0.657177 0.664192 O\n0.888718 0.454292 0.835970 O\n0.656545 0.888607 0.835992 O\n0.454987 0.656420 0.835834 O\n0.004091 0.002025 0.231283 O\n0.996506 0.005479 0.731786 O\n",
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"formula_full": "La2 B24 H66 Cl4 O22",
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{
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"structure_string": "Sr2 La2 Cl10\n1.0\n4.391123 0.000000 0.000000\n0.000000 7.673079 0.000000\n0.000000 0.538276 12.850594\nSr La Cl\n2 2 10\ndirect\n0.250000 0.943799 0.850951 Sr\n0.750000 0.056201 0.149049 Sr\n0.750000 0.568488 0.657886 La\n0.250000 0.431512 0.342114 La\n0.750000 0.931341 0.670547 Cl\n0.250000 0.852892 0.074776 Cl\n0.250000 0.676665 0.519606 Cl\n0.750000 0.647075 0.866585 Cl\n0.750000 0.645165 0.280465 Cl\n0.250000 0.354835 0.719535 Cl\n0.250000 0.352925 0.133415 Cl\n0.750000 0.323335 0.480394 Cl\n0.750000 0.147108 0.925224 Cl\n0.250000 0.068659 0.329453 Cl\n",
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{
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{
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"structure_string": "Rb4 Te2\n1.0\n3.071117 -5.319331 0.000000\n3.071117 5.319331 0.000000\n0.000000 0.000000 8.148471\nRb Te\n4 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.333333 0.666667 0.250000 Rb\n0.666667 0.333333 0.750000 Rb\n0.666667 0.333333 0.250000 Te\n0.333333 0.666667 0.750000 Te\n",
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{
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"formula_full": "Ca1 Zn3 Se4",
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{
"id": "mp-628768",
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"structure_string": "In32 Sn8 Se32\n1.0\n13.012797 0.000000 0.000000\n0.000000 13.012797 0.000000\n0.000000 0.000000 13.012797\nIn Sn Se\n32 8 32\ndirect\n0.226835 0.531872 0.068210 In\n0.431790 0.773165 0.031872 In\n0.773165 0.468128 0.931790 In\n0.931790 0.726835 0.968128 In\n0.773684 0.226316 0.726316 In\n0.726316 0.773684 0.226316 In\n0.726835 0.531872 0.431790 In\n0.031872 0.431790 0.773165 In\n0.568210 0.273165 0.468128 In\n0.468128 0.931790 0.773165 In\n0.273684 0.273684 0.273684 In\n0.068210 0.273165 0.031872 In\n0.068210 0.226835 0.531872 In\n0.273684 0.226316 0.773684 In\n0.273165 0.031872 0.068210 In\n0.273165 0.468128 0.568210 In\n0.468128 0.568210 0.273165 In\n0.726835 0.968128 0.931790 In\n0.226835 0.968128 0.568210 In\n0.226316 0.726316 0.773684 In\n0.773165 0.031872 0.431790 In\n0.226316 0.773684 0.273684 In\n0.773684 0.273684 0.226316 In\n0.726316 0.726316 0.726316 In\n0.568210 0.226835 0.968128 In\n0.931790 0.773165 0.468128 In\n0.968128 0.931790 0.726835 In\n0.531872 0.431790 0.726835 In\n0.031872 0.068210 0.273165 In\n0.968128 0.568210 0.226835 In\n0.531872 0.068210 0.226835 In\n0.431790 0.726835 0.531872 In\n0.598893 0.901107 0.098893 Sn\n0.901107 0.401107 0.098893 Sn\n0.098893 0.598893 0.901107 Sn\n0.401107 0.401107 0.401107 Sn\n0.098893 0.901107 0.401107 Sn\n0.901107 0.098893 0.598893 Sn\n0.401107 0.098893 0.901107 Sn\n0.598893 0.598893 0.598893 Sn\n0.763372 0.173866 0.928341 Se\n0.173866 0.928341 0.763372 Se\n0.236628 0.826134 0.071659 Se\n0.263372 0.173866 0.571659 Se\n0.573964 0.426036 0.926036 Se\n0.428341 0.763372 0.326134 Se\n0.763372 0.326134 0.428341 Se\n0.571659 0.236628 0.673866 Se\n0.736628 0.673866 0.928341 Se\n0.928341 0.763372 0.173866 Se\n0.673866 0.571659 0.236628 Se\n0.071659 0.236628 0.826134 Se\n0.426036 0.573964 0.073964 Se\n0.573964 0.073964 0.426036 Se\n0.571659 0.263372 0.173866 Se\n0.326134 0.071659 0.263372 Se\n0.673866 0.928341 0.736628 Se\n0.173866 0.571659 0.263372 Se\n0.073964 0.426036 0.573964 Se\n0.263372 0.326134 0.071659 Se\n0.071659 0.263372 0.326134 Se\n0.428341 0.736628 0.826134 Se\n0.926036 0.573964 0.426036 Se\n0.826134 0.428341 0.736628 Se\n0.073964 0.073964 0.073964 Se\n0.928341 0.736628 0.673866 Se\n0.236628 0.673866 0.571659 Se\n0.826134 0.071659 0.236628 Se\n0.426036 0.926036 0.573964 Se\n0.926036 0.926036 0.926036 Se\n0.326134 0.428341 0.763372 Se\n0.736628 0.826134 0.428341 Se\n",
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"elements": [
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"volume": 2203.494467860829,
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"formula_full": "In32 Sn8 Se32",
"formula_reduced": "In4SnSe4",
"formula_anonymous": "AB4C4",
"energy": -279.62771783,
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"updated_at": "2021-11-28T01:35:22.165000Z",
"spacegroup": 205
},
{
"id": "mp-1197414",
"created_at": "2022-09-04T14:41:36.572676Z",
"structure_string": "Ca4 H16 Se8 O36\n1.0\n15.454397 0.000000 0.000000\n0.000000 5.910796 0.000000\n0.000000 0.306491 8.328828\nCa H Se O\n4 16 8 36\ndirect\n0.396668 0.226620 0.424678 Ca\n0.896668 0.773380 0.075322 Ca\n0.603332 0.773380 0.575322 Ca\n0.103332 0.226620 0.924678 Ca\n0.291882 0.534674 0.899938 H\n0.791882 0.465326 0.600062 H\n0.708118 0.465326 0.100062 H\n0.208118 0.534674 0.399938 H\n0.491864 0.746490 0.977805 H\n0.991864 0.253510 0.522195 H\n0.508136 0.253510 0.022195 H\n0.008136 0.746490 0.477805 H\n0.207291 0.172522 0.312432 H\n0.707291 0.827478 0.187568 H\n0.792709 0.827478 0.687568 H\n0.292709 0.172522 0.812432 H\n0.205259 0.158836 0.499589 H\n0.705259 0.841164 0.000411 H\n0.794741 0.841164 0.500411 H\n0.294741 0.158836 0.999589 H\n0.369540 0.726000 0.705219 Se\n0.869540 0.274000 0.794781 Se\n0.630460 0.274000 0.294781 Se\n0.130460 0.726000 0.205219 Se\n0.424933 0.763138 0.227355 Se\n0.924933 0.236862 0.272645 Se\n0.575067 0.236862 0.772645 Se\n0.075067 0.763138 0.727355 Se\n0.473557 0.729067 0.758546 O\n0.973557 0.270933 0.741454 O\n0.526443 0.270933 0.241454 O\n0.026443 0.729067 0.258546 O\n0.342466 0.507716 0.598690 O\n0.842466 0.492284 0.901310 O\n0.657534 0.492284 0.401310 O\n0.157534 0.507716 0.098690 O\n0.336999 0.977126 0.633573 O\n0.836999 0.022874 0.866427 O\n0.663001 0.022874 0.366427 O\n0.163001 0.977126 0.133573 O\n0.311951 0.697421 0.886006 O\n0.811951 0.302579 0.613994 O\n0.688049 0.302579 0.113994 O\n0.188049 0.697421 0.386006 O\n0.366836 0.995258 0.191102 O\n0.866836 0.004742 0.308898 O\n0.633164 0.004742 0.808898 O\n0.133164 0.995258 0.691102 O\n0.369551 0.525450 0.221856 O\n0.869551 0.474550 0.278144 O\n0.630449 0.474550 0.778144 O\n0.130449 0.525450 0.721856 O\n0.474398 0.794724 0.402503 O\n0.974398 0.205276 0.097497 O\n0.525602 0.205276 0.597497 O\n0.025602 0.794724 0.902503 O\n0.512583 0.757391 0.091490 O\n0.012583 0.242609 0.408510 O\n0.487417 0.242609 0.908510 O\n0.987417 0.757391 0.591490 O\n0.231700 0.242801 0.408282 O\n0.731700 0.757199 0.091718 O\n0.768300 0.757199 0.591718 O\n0.268300 0.242801 0.908282 O\n",
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},
{
"id": "mp-733790",
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"structure_string": "Si24 O48\n1.0\n-8.735479 0.000000 0.000000\n4.367195 7.633457 0.000000\n-0.001410 -0.450029 -16.715471\nSi O\n24 48\ndirect\n0.687230 0.612595 0.835247 Si\n0.332033 0.935692 0.816732 Si\n0.004833 0.295508 0.849137 Si\n0.022012 0.631263 0.914224 Si\n0.660576 0.940894 0.888461 Si\n0.344828 0.273170 0.886465 Si\n0.637058 0.612727 0.648092 Si\n0.949353 0.599699 0.565281 Si\n0.282742 0.933380 0.629482 Si\n0.643035 0.956891 0.591926 Si\n0.955673 0.296521 0.661467 Si\n0.282853 0.283822 0.593709 Si\n0.996194 0.596120 0.378008 Si\n0.691299 0.954789 0.404395 Si\n0.332527 0.283232 0.406480 Si\n0.662256 0.612083 0.332098 Si\n0.347628 0.953459 0.350438 Si\n0.008498 0.266420 0.318273 Si\n0.614467 0.615396 0.145165 Si\n0.970073 0.627634 0.101940 Si\n0.300560 0.959309 0.162739 Si\n0.609667 0.940548 0.075559 Si\n0.959200 0.268378 0.130993 Si\n0.296185 0.272835 0.073293 Si\n0.491627 0.473494 0.866544 O\n0.171584 0.809554 0.874306 O\n0.818880 0.141987 0.882627 O\n0.830604 0.567311 0.872743 O\n0.068825 0.474157 0.903195 O\n0.498987 0.903193 0.827481 O\n0.734764 0.809530 0.863897 O\n0.152564 0.235348 0.855278 O\n0.394762 0.139489 0.839908 O\n0.695696 0.599518 0.738530 O\n0.263876 0.891576 0.724311 O\n0.980920 0.335140 0.757082 O\n0.754056 0.569687 0.585362 O\n0.429299 0.471442 0.633194 O\n0.995648 0.476130 0.618907 O\n0.435380 0.900783 0.590807 O\n0.096417 0.803908 0.583858 O\n0.670243 0.809128 0.635738 O\n0.090582 0.232241 0.629220 O\n0.754133 0.142193 0.641675 O\n0.332674 0.135166 0.616636 O\n0.950521 0.549335 0.471480 O\n0.714162 0.978714 0.500910 O\n0.275838 0.298261 0.497363 O\n0.820463 0.565048 0.329774 O\n0.063263 0.469611 0.337787 O\n0.489902 0.896453 0.378060 O\n0.737671 0.805296 0.374151 O\n0.166252 0.231340 0.346381 O\n0.387764 0.131777 0.399657 O\n0.498636 0.470899 0.383955 O\n0.150728 0.798422 0.370887 O\n0.827035 0.140207 0.364714 O\n0.593773 0.609655 0.241669 O\n0.366582 0.990759 0.255311 O\n0.977644 0.223229 0.222905 O\n0.764898 0.567830 0.118491 O\n0.426716 0.473930 0.104172 O\n0.006847 0.471161 0.126470 O\n0.419939 0.901384 0.109690 O\n0.095373 0.803016 0.156222 O\n0.668395 0.810046 0.115372 O\n0.093399 0.234280 0.075479 O\n0.758684 0.142182 0.097796 O\n0.321290 0.141553 0.131390 O\n0.015167 0.673616 0.008522 O\n0.587742 0.907058 0.979379 O\n0.342616 0.243199 0.982212 O\n",
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}
]
}