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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume&page=64",
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"results": [
{
"id": "mp-1207343",
"created_at": "2022-09-04T14:47:30.406954Z",
"structure_string": "Pa2 P3\n1.0\n9.669870 0.000000 0.000000\n-0.000000 9.669870 0.000000\n-0.000000 0.000000 34.456489\nPa P\n2 3\ndirect\n0.500000 0.500000 0.287271 Pa\n0.500000 0.500000 0.712729 Pa\n0.500000 0.500000 0.645355 P\n0.500000 0.500000 0.354645 P\n0.500000 0.500000 -0.000000 P\n",
"nsites": 5,
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"elements": [
"Pa",
"P"
],
"chemical_system": "P-Pa",
"density": 0.286038403665118,
"density_atomic": 0.0015518784808632735,
"volume": 3221.9017543297705,
"volume_molar": 388.05491758929634,
"formula_full": "Pa2 P3",
"formula_reduced": "Pa2P3",
"formula_anonymous": "A2B3",
"energy": -19.74026735,
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"band_gap": 0.1497999999999999,
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"updated_at": "2021-11-28T01:38:13.135000Z",
"spacegroup": 123
},
{
"id": "mp-1198192",
"created_at": "2022-09-04T14:47:21.465810Z",
"structure_string": "Rb24 Zn12 Br48\n1.0\n29.588724 0.000000 0.000000\n0.000000 13.736017 0.000000\n0.000000 0.000000 7.925907\nRb Zn Br\n24 12 48\ndirect\n0.670998 0.823909 0.750045 Rb\n0.329002 0.176091 0.250045 Rb\n0.829002 0.323909 0.250045 Rb\n0.170998 0.676091 0.750045 Rb\n0.792511 0.098568 0.758893 Rb\n0.207489 0.901432 0.258893 Rb\n0.707489 0.598568 0.258893 Rb\n0.292511 0.401432 0.758893 Rb\n0.836780 0.677012 0.760947 Rb\n0.163220 0.322988 0.260947 Rb\n0.663220 0.177012 0.260947 Rb\n0.336780 0.822988 0.760947 Rb\n0.958793 0.408869 0.720419 Rb\n0.041207 0.591131 0.220419 Rb\n0.541207 0.908869 0.220419 Rb\n0.458793 0.091131 0.720419 Rb\n0.495748 0.323527 0.220140 Rb\n0.504252 0.676473 0.720140 Rb\n0.004252 0.823527 0.720140 Rb\n0.995748 0.176473 0.220140 Rb\n0.875729 0.900318 0.237449 Rb\n0.124271 0.099682 0.737449 Rb\n0.624271 0.400318 0.737449 Rb\n0.375729 0.599682 0.237449 Rb\n0.592584 0.079830 0.731431 Zn\n0.407416 0.920170 0.231431 Zn\n0.907416 0.579830 0.231431 Zn\n0.092584 0.420170 0.731431 Zn\n0.742018 0.921427 0.247853 Zn\n0.257982 0.078573 0.747853 Zn\n0.757982 0.421427 0.747853 Zn\n0.242018 0.578573 0.247853 Zn\n0.574259 0.578833 0.252918 Zn\n0.425741 0.421167 0.752918 Zn\n0.925741 0.078833 0.752918 Zn\n0.074259 0.921167 0.252918 Zn\n0.673799 0.080924 0.709741 Br\n0.326201 0.919076 0.209741 Br\n0.826201 0.580924 0.209741 Br\n0.173799 0.419076 0.709741 Br\n0.559603 0.917840 0.695296 Br\n0.440397 0.082160 0.195296 Br\n0.940397 0.417840 0.195296 Br\n0.059603 0.582160 0.695296 Br\n0.561700 0.183489 0.508700 Br\n0.438300 0.816511 0.008700 Br\n0.938300 0.683489 0.008700 Br\n0.061700 0.316511 0.508700 Br\n0.565258 0.141722 0.000285 Br\n0.434742 0.858278 0.500285 Br\n0.934742 0.641722 0.500285 Br\n0.065258 0.358278 0.000285 Br\n0.660692 0.920813 0.225579 Br\n0.339308 0.079187 0.725579 Br\n0.839308 0.420813 0.725579 Br\n0.160692 0.579187 0.225579 Br\n0.775023 0.081078 0.306715 Br\n0.224977 0.918922 0.806715 Br\n0.724977 0.581078 0.806715 Br\n0.275023 0.418922 0.306715 Br\n0.775072 0.868872 0.979391 Br\n0.224928 0.131128 0.479391 Br\n0.724928 0.368872 0.479391 Br\n0.275072 0.631128 0.979391 Br\n0.765461 0.808714 0.468424 Br\n0.234539 0.191286 0.968424 Br\n0.734539 0.308714 0.968424 Br\n0.265461 0.691286 0.468424 Br\n0.493440 0.575351 0.297128 Br\n0.506560 0.424649 0.797128 Br\n0.006560 0.075351 0.797128 Br\n0.993440 0.924649 0.297128 Br\n0.607935 0.419521 0.195683 Br\n0.392065 0.580479 0.695683 Br\n0.892065 0.919521 0.695683 Br\n0.107935 0.080479 0.195683 Br\n0.594360 0.688467 0.024833 Br\n0.405640 0.311533 0.524833 Br\n0.905640 0.188467 0.524833 Br\n0.094360 0.811533 0.024833 Br\n0.610206 0.634699 0.515228 Br\n0.389794 0.365301 0.015228 Br\n0.889794 0.134699 0.015228 Br\n0.110206 0.865301 0.515228 Br\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"Br"
],
"chemical_system": "Br-Rb-Zn",
"density": 3.4390487314839593,
"density_atomic": 0.02607613720119205,
"volume": 3221.3360189008367,
"volume_molar": 23.094451120331975,
"formula_full": "Rb24 Zn12 Br48",
"formula_reduced": "Rb2ZnBr4",
"formula_anonymous": "AB2C4",
"energy": -263.82526243,
"energy_per_atom": -3.1407769336904763,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -238.19326243,
"band_gap": 3.7094,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0179865,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.994000Z",
"spacegroup": 33
},
{
"id": "mp-720532",
"created_at": "2022-09-04T14:42:40.760042Z",
"structure_string": "H4 Os28 C80 O76\n1.0\n20.779344 0.000000 0.000000\n0.000000 9.958244 0.000000\n0.000000 0.289232 15.553646\nH Os C O\n4 28 80 76\ndirect\n0.434677 0.523996 0.397263 H\n0.065323 0.023996 0.897263 H\n0.565323 0.476004 0.602737 H\n0.934677 0.976004 0.102737 H\n0.360798 0.505800 0.344345 Os\n0.139202 0.005800 0.844345 Os\n0.639202 0.494200 0.655655 Os\n0.860798 0.994200 0.155655 Os\n0.300932 0.428109 0.104192 Os\n0.199068 0.928109 0.604192 Os\n0.699068 0.571891 0.895808 Os\n0.800932 0.071891 0.395808 Os\n0.388149 0.791542 0.279816 Os\n0.111851 0.291542 0.779816 Os\n0.611851 0.208458 0.720184 Os\n0.888149 0.708458 0.220184 Os\n0.229629 0.497558 0.262485 Os\n0.270371 0.997558 0.762485 Os\n0.770371 0.502442 0.737515 Os\n0.729629 0.002442 0.237515 Os\n0.291416 0.706202 0.150316 Os\n0.208584 0.206202 0.650316 Os\n0.708584 0.293798 0.849684 Os\n0.791416 0.793798 0.349684 Os\n0.491495 0.600442 0.314395 Os\n0.008505 0.100442 0.814395 Os\n0.508505 0.399558 0.685605 Os\n0.991495 0.899558 0.185605 Os\n0.409485 0.565694 0.176678 Os\n0.090515 0.065694 0.676678 Os\n0.590515 0.434306 0.823322 Os\n0.909485 0.934306 0.323322 Os\n0.328644 0.501864 0.458979 C\n0.171356 0.001864 0.958979 C\n0.671356 0.498136 0.541021 C\n0.828644 0.998136 0.041021 C\n0.377770 0.322853 0.343985 C\n0.122230 0.822853 0.843985 C\n0.622230 0.677147 0.656015 C\n0.877770 0.177147 0.156015 C\n0.323432 0.248035 0.128243 C\n0.176568 0.748035 0.628243 C\n0.676568 0.751965 0.871757 C\n0.823432 0.251965 0.371757 C\n0.221646 0.366258 0.056797 C\n0.278354 0.866258 0.556797 C\n0.778354 0.633742 0.943203 C\n0.721646 0.133742 0.443203 C\n0.348085 0.447358 0.997627 C\n0.151915 0.947358 0.497627 C\n0.651915 0.552642 0.002373 C\n0.848085 0.052642 0.502373 C\n0.432578 0.857043 0.378919 C\n0.067422 0.357043 0.878919 C\n0.567422 0.142957 0.621081 C\n0.932578 0.642957 0.121081 C\n0.434651 0.904451 0.203691 C\n0.065349 0.404451 0.703691 C\n0.565349 0.095549 0.796309 C\n0.934651 0.595549 0.296309 C\n0.321766 0.916063 0.309051 C\n0.178234 0.416063 0.809051 C\n0.678234 0.083937 0.690949 C\n0.821766 0.583937 0.190949 C\n0.204086 0.600632 0.358750 C\n0.295914 0.100632 0.858750 C\n0.795914 0.399368 0.641250 C\n0.704086 0.899368 0.141250 C\n0.209278 0.326862 0.314389 C\n0.290722 0.826862 0.814389 C\n0.790722 0.673138 0.685611 C\n0.709278 0.173138 0.185611 C\n0.147557 0.509562 0.204414 C\n0.352443 0.009562 0.704414 C\n0.852443 0.490438 0.795586 C\n0.647557 0.990438 0.295586 C\n0.335965 0.827491 0.073631 C\n0.164035 0.327491 0.573631 C\n0.664035 0.172509 0.926369 C\n0.835965 0.672509 0.426369 C\n0.226463 0.822249 0.194423 C\n0.273537 0.322249 0.694423 C\n0.773537 0.177751 0.805577 C\n0.726463 0.677751 0.305577 C\n0.235176 0.666292 0.056823 C\n0.264824 0.166292 0.556823 C\n0.764824 0.333708 0.943177 C\n0.735176 0.833708 0.443177 C\n0.542636 0.443115 0.321410 C\n0.957364 0.943115 0.821410 C\n0.457364 0.556885 0.678590 C\n0.042636 0.056885 0.178590 C\n0.532124 0.667344 0.413997 C\n0.967876 0.167344 0.913997 C\n0.467876 0.332656 0.586003 C\n0.032124 0.832656 0.086003 C\n0.546300 0.693085 0.236061 C\n0.953700 0.193085 0.736061 C\n0.453700 0.306915 0.763939 C\n0.046300 0.806915 0.263939 C\n0.458804 0.404709 0.169628 C\n0.041196 0.904709 0.669628 C\n0.541196 0.595291 0.830372 C\n0.958804 0.095291 0.330372 C\n0.456057 0.643908 0.081840 C\n0.043943 0.143908 0.581840 C\n0.543943 0.356092 0.918160 C\n0.956057 0.856092 0.418160 C\n0.320736 0.525142 0.221673 C\n0.179264 0.025142 0.721673 C\n0.679264 0.474858 0.778327 C\n0.820736 0.974858 0.278327 C\n0.306270 0.496036 0.527936 O\n0.193730 0.996036 0.027936 O\n0.693730 0.503964 0.472064 O\n0.806270 0.003964 0.972064 O\n0.390988 0.209631 0.336743 O\n0.109012 0.709631 0.836743 O\n0.609012 0.790369 0.663257 O\n0.890988 0.290369 0.163257 O\n0.335566 0.136321 0.144302 O\n0.164434 0.636321 0.644302 O\n0.664434 0.863679 0.855698 O\n0.835566 0.363679 0.355698 O\n0.174852 0.324042 0.026425 O\n0.325148 0.824042 0.526425 O\n0.825148 0.675958 0.973575 O\n0.674852 0.175958 0.473575 O\n0.374891 0.460109 0.932531 O\n0.125109 0.960109 0.432531 O\n0.625109 0.539891 0.067469 O\n0.874891 0.039891 0.567469 O\n0.455528 0.914323 0.435571 O\n0.044472 0.414323 0.935571 O\n0.544472 0.085677 0.564429 O\n0.955528 0.585677 0.064429 O\n0.465670 0.971864 0.157932 O\n0.034330 0.471864 0.657932 O\n0.534330 0.028136 0.842068 O\n0.965670 0.528136 0.342068 O\n0.285180 0.996203 0.331851 O\n0.214820 0.496203 0.831851 O\n0.714820 0.003797 0.668149 O\n0.785180 0.503797 0.168149 O\n0.191318 0.664267 0.418326 O\n0.308682 0.164267 0.918326 O\n0.808682 0.335733 0.581674 O\n0.691318 0.835733 0.081674 O\n0.197376 0.223676 0.346744 O\n0.302624 0.723676 0.846744 O\n0.802624 0.776324 0.653256 O\n0.697376 0.276324 0.153256 O\n0.098181 0.517837 0.169596 O\n0.401819 0.017837 0.669596 O\n0.901819 0.482163 0.830404 O\n0.598181 0.982163 0.330404 O\n0.360276 0.900056 0.024230 O\n0.139724 0.400056 0.524230 O\n0.639724 0.099944 0.975770 O\n0.860276 0.599944 0.475770 O\n0.185226 0.892766 0.216425 O\n0.314774 0.392766 0.716425 O\n0.814774 0.107234 0.783575 O\n0.685226 0.607234 0.283575 O\n0.198797 0.665116 0.999692 O\n0.301203 0.165116 0.499692 O\n0.801203 0.334884 0.000308 O\n0.698797 0.834884 0.500308 O\n0.573622 0.345938 0.324067 O\n0.926378 0.845938 0.824067 O\n0.426378 0.654062 0.675933 O\n0.073622 0.154062 0.175933 O\n0.557620 0.711535 0.473700 O\n0.942380 0.211535 0.973700 O\n0.442380 0.288465 0.526300 O\n0.057620 0.788465 0.026300 O\n0.579551 0.752796 0.189083 O\n0.920449 0.252796 0.689083 O\n0.420449 0.247204 0.810917 O\n0.079551 0.747204 0.310917 O\n0.486055 0.302753 0.165988 O\n0.013945 0.802753 0.665988 O\n0.513945 0.697247 0.834012 O\n0.986055 0.197247 0.334012 O\n0.483967 0.691147 0.023730 O\n0.016033 0.191147 0.523730 O\n0.516033 0.308853 0.976270 O\n0.983967 0.808853 0.476270 O\n",
"nsites": 188,
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"elements": [
"H",
"Os",
"C",
"O"
],
"chemical_system": "C-H-O-Os",
"density": 3.8733347321805085,
"density_atomic": 0.0584132059778552,
"volume": 3218.4502948061427,
"volume_molar": 10.309553566162812,
"formula_full": "H4 Os28 C80 O76",
"formula_reduced": "HOs7C20O19",
"formula_anonymous": "AB7C19D20",
"energy": -1598.38558294,
"energy_per_atom": -8.502050973085106,
"energy_above_hull": null,
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"band_gap": 0.6607000000000001,
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"updated_at": "2021-11-28T01:35:53.797000Z",
"spacegroup": 14
},
{
"id": "mp-1229248",
"created_at": "2022-09-04T14:42:13.212456Z",
"structure_string": "Ca65 Ga24 Sn19\n1.0\n-8.123027 -8.123027 -0.000000\n-0.000000 8.123027 -8.123027\n16.258602 -16.258602 -16.258602\nCa Ga Sn\n65 24 19\ndirect\n0.333535 0.333792 0.833543 Ca\n0.014549 0.666667 0.166667 Ca\n0.666409 0.999541 0.499790 Ca\n0.555045 0.444955 0.945758 Ca\n0.227390 0.772610 0.271862 Ca\n0.889091 0.110909 0.610943 Ca\n0.666208 0.666465 0.833543 Ca\n0.333333 0.985451 0.166667 Ca\n0.000459 0.333591 0.499790 Ca\n0.555045 0.110088 0.945758 Ca\n0.227390 0.454781 0.271862 Ca\n0.889091 0.778182 0.610943 Ca\n0.333535 0.999742 0.833543 Ca\n0.014549 0.347883 0.166667 Ca\n0.666409 0.666868 0.499790 Ca\n0.666208 0.999742 0.833543 Ca\n0.333333 0.347883 0.166667 Ca\n0.000459 0.666868 0.499790 Ca\n0.777576 0.555151 0.722390 Ca\n0.439276 0.878553 0.061472 Ca\n0.111622 0.223245 0.387575 Ca\n0.777576 0.222424 0.722390 Ca\n0.439276 0.560724 0.061472 Ca\n0.111622 0.888378 0.387575 Ca\n0.444849 0.222424 0.722390 Ca\n0.121447 0.560724 0.061472 Ca\n0.776755 0.888378 0.387575 Ca\n0.000258 0.333792 0.833543 Ca\n0.652117 0.666667 0.166667 Ca\n0.333132 0.999541 0.499790 Ca\n0.000258 0.666465 0.833543 Ca\n0.652117 0.985451 0.166667 Ca\n0.333132 0.333591 0.499790 Ca\n0.889912 0.444955 0.945758 Ca\n0.545219 0.772610 0.271862 Ca\n0.221818 0.110909 0.610943 Ca\n0.333333 0.666667 0.666667 Ca\n-0.000000 -0.000000 0.001505 Ca\n0.666667 0.333333 0.331828 Ca\n0.159626 0.840374 0.710122 Ca\n0.826946 0.173054 0.044326 Ca\n0.492749 0.507251 0.375892 Ca\n0.159626 0.319250 0.710122 Ca\n0.826946 0.653892 0.044326 Ca\n0.492749 0.985498 0.375892 Ca\n-0.000000 0.000000 0.869754 Ca\n0.666667 0.333333 0.203605 Ca\n0.333333 0.666667 0.536185 Ca\n0.680750 0.840374 0.710122 Ca\n0.346108 0.173054 0.044326 Ca\n0.014502 0.507251 0.375892 Ca\n0.173918 0.826082 0.957441 Ca\n0.839720 0.160279 0.289008 Ca\n0.507041 0.492959 0.623211 Ca\n0.173918 0.347835 0.957441 Ca\n0.839720 0.679442 0.289008 Ca\n0.507041 0.014083 0.623211 Ca\n0.333333 0.666667 0.797149 Ca\n-0.000000 -0.000000 0.129728 Ca\n0.666667 0.333333 0.463579 Ca\n0.652165 0.826082 0.957441 Ca\n0.320558 0.160279 0.289008 Ca\n0.985917 0.492959 0.623211 Ca\n-0.000000 0.000000 0.499117 Ca\n0.666667 0.333333 0.834216 Ca\n0.921277 0.078723 0.769637 Ga\n0.587631 0.412369 0.103148 Ga\n0.254570 0.745430 0.436705 Ga\n0.921277 0.842555 0.769637 Ga\n0.587631 0.175262 0.103148 Ga\n0.254570 0.509139 0.436705 Ga\n-0.000000 -0.000000 0.690620 Ga\n0.666667 0.333333 0.024440 Ga\n0.333333 0.666667 0.357448 Ga\n0.157445 0.078723 0.769637 Ga\n0.824738 0.412369 0.103148 Ga\n0.490861 0.745430 0.436705 Ga\n0.412097 0.587903 0.896628 Ga\n0.079036 0.920964 0.230185 Ga\n0.745389 0.254611 0.563697 Ga\n0.412097 0.824194 0.896628 Ga\n0.079036 0.158071 0.230185 Ga\n0.745389 0.490779 0.563697 Ga\n0.333333 0.666667 0.975886 Ga\n0.000000 -0.000000 0.308893 Ga\n0.666667 0.333333 0.642713 Ga\n0.175806 0.587903 0.896628 Ga\n0.841929 0.920964 0.230185 Ga\n0.509221 0.254611 0.563697 Ga\n0.478001 0.956000 0.738688 Sn\n0.141188 0.282376 0.069524 Sn\n0.811761 0.623522 0.406894 Sn\n0.854906 0.145094 0.926439 Sn\n0.525478 0.474522 0.263810 Sn\n0.188666 0.811334 0.594645 Sn\n0.044000 0.521999 0.738688 Sn\n0.717624 0.858812 0.069524 Sn\n0.376478 0.188239 0.406894 Sn\n0.854906 0.709811 0.926439 Sn\n0.525478 0.050958 0.263810 Sn\n0.188666 0.377333 0.594645 Sn\n0.478001 0.521999 0.738688 Sn\n0.141188 0.858812 0.069524 Sn\n0.811761 0.188239 0.406894 Sn\n0.290189 0.145094 0.926439 Sn\n0.949042 0.474522 0.263810 Sn\n0.622667 0.811334 0.594645 Sn\n0.333333 0.666667 0.166667 Sn\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Ca",
"Ga",
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"structure_string": "Ba28 Sn12 Te12 Se40\n1.0\n9.513341 0.000000 0.000000\n0.000000 13.168974 0.000000\n0.000000 0.000000 25.645830\nBa Sn Te Se\n28 12 12 40\ndirect\n0.383854 0.307394 0.532434 Ba\n0.616146 0.692606 0.467566 Ba\n0.883854 0.192606 0.467566 Ba\n0.616146 0.692606 0.032434 Ba\n0.116146 0.807394 0.532434 Ba\n0.383854 0.307394 0.967566 Ba\n0.116146 0.807394 0.967566 Ba\n0.883854 0.192606 0.032434 Ba\n0.413869 0.020630 0.658929 Ba\n0.586131 0.979370 0.341071 Ba\n0.913869 0.479370 0.341071 Ba\n0.586131 0.979370 0.158929 Ba\n0.086131 0.520630 0.658929 Ba\n0.413869 0.020630 0.841071 Ba\n0.086131 0.520630 0.841071 Ba\n0.913869 0.479370 0.158929 Ba\n0.102096 0.138451 0.250000 Ba\n0.897904 0.861549 0.750000 Ba\n0.602096 0.361549 0.750000 Ba\n0.397904 0.638451 0.250000 Ba\n0.409824 0.341419 0.152611 Ba\n0.590176 0.658581 0.847389 Ba\n0.909824 0.158581 0.847389 Ba\n0.590176 0.658581 0.652611 Ba\n0.090176 0.841419 0.152611 Ba\n0.409824 0.341419 0.347389 Ba\n0.090176 0.841419 0.347389 Ba\n0.909824 0.158581 0.652611 Ba\n0.696082 0.260282 0.250000 Sn\n0.303918 0.739718 0.750000 Sn\n0.196082 0.239718 0.750000 Sn\n0.803918 0.760282 0.250000 Sn\n0.300675 0.045981 0.054236 Sn\n0.699325 0.954019 0.945764 Sn\n0.800675 0.454019 0.945764 Sn\n0.699325 0.954019 0.554236 Sn\n0.199325 0.545981 0.054236 Sn\n0.300675 0.045981 0.445764 Sn\n0.199325 0.545981 0.445764 Sn\n0.800675 0.454019 0.554236 Sn\n0.180149 0.077758 0.543548 Te\n0.819851 0.922242 0.456452 Te\n0.680149 0.422242 0.456452 Te\n0.819851 0.922242 0.043548 Te\n0.319851 0.577758 0.543548 Te\n0.180149 0.077758 0.956452 Te\n0.319851 0.577758 0.956452 Te\n0.680149 0.422242 0.043548 Te\n0.173593 0.399593 0.250000 Te\n0.826407 0.600407 0.750000 Te\n0.673593 0.100407 0.750000 Te\n0.326407 0.899593 0.250000 Te\n0.331267 0.280055 0.668040 Se\n0.668733 0.719945 0.331960 Se\n0.831267 0.219945 0.331960 Se\n0.668733 0.719945 0.168039 Se\n0.168733 0.780055 0.668040 Se\n0.331267 0.280055 0.831960 Se\n0.168733 0.780055 0.831960 Se\n0.831267 0.219945 0.168039 Se\n0.112498 0.092172 0.121553 Se\n0.887502 0.907828 0.878447 Se\n0.612498 0.407828 0.878447 Se\n0.887502 0.907828 0.621553 Se\n0.387502 0.592172 0.121553 Se\n0.112498 0.092172 0.378447 Se\n0.387502 0.592172 0.378447 Se\n0.612498 0.407828 0.621553 Se\n0.647153 0.453108 0.250000 Se\n0.352847 0.546892 0.750000 Se\n0.147153 0.046892 0.750000 Se\n0.852847 0.953108 0.250000 Se\n0.468468 0.155175 0.250000 Se\n0.531532 0.844825 0.750000 Se\n0.968468 0.344825 0.750000 Se\n0.031532 0.655175 0.250000 Se\n0.511913 0.161703 0.070980 Se\n0.488087 0.838297 0.929020 Se\n0.011913 0.338297 0.929020 Se\n0.488087 0.838297 0.570980 Se\n0.988087 0.661703 0.070980 Se\n0.511913 0.161703 0.429020 Se\n0.988087 0.661703 0.429020 Se\n0.011913 0.338297 0.570980 Se\n0.145676 0.358203 0.072836 Se\n0.854324 0.641797 0.927164 Se\n0.645676 0.141797 0.927164 Se\n0.854324 0.641797 0.572836 Se\n0.354324 0.858203 0.072836 Se\n0.145676 0.358203 0.427164 Se\n0.354324 0.858203 0.427164 Se\n0.645676 0.141797 0.572836 Se\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Ba",
"Sn",
"Te",
"Se"
],
"chemical_system": "Ba-Se-Sn-Te",
"density": 5.147248102242686,
"density_atomic": 0.028634266587586846,
"volume": 3212.933696715761,
"volume_molar": 21.03123801540159,
"formula_full": "Ba28 Sn12 Te12 Se40",
"formula_reduced": "Ba7Sn3Te3Se10",
"formula_anonymous": "A3B3C7D10",
"energy": -428.43704827,
"energy_per_atom": -4.656924437717391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.49304827,
"band_gap": 1.235,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0179554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.169000Z",
"spacegroup": 62
},
{
"id": "mp-24429",
"created_at": "2022-09-04T14:40:41.797456Z",
"structure_string": "Cr8 Cu8 H144 Br40 N48\n1.0\n14.342753 0.000000 8.280792\n4.780918 13.522477 8.280792\n0.000000 0.000000 16.561584\nH N Cr Cu Br\n144 48 8 8 40\ndirect\n0.996503 0.930124 0.184344 H\n0.569876 0.315656 0.110971 H\n0.110971 0.503497 0.569876 H\n0.569876 0.110971 0.503497 H\n0.315656 0.503497 0.110971 H\n0.315656 0.110971 0.569876 H\n0.110971 0.315656 0.503497 H\n0.184344 0.996503 0.930124 H\n0.930124 0.184344 0.996503 H\n0.389029 0.996503 0.184344 H\n0.930124 0.389029 0.184344 H\n0.389029 0.930124 0.996503 H\n0.184344 0.930124 0.389029 H\n0.996503 0.184344 0.389029 H\n0.996503 0.389029 0.930124 H\n0.110971 0.569876 0.315656 H\n0.503497 0.110971 0.315656 H\n0.503497 0.569876 0.110971 H\n0.569876 0.503497 0.315656 H\n0.315656 0.569876 0.503497 H\n0.503497 0.315656 0.569876 H\n0.184344 0.389029 0.996503 H\n0.389029 0.184344 0.930124 H\n0.930124 0.996503 0.389029 H\n0.003497 0.069876 0.815656 H\n0.430124 0.684344 0.889029 H\n0.889029 0.496503 0.430124 H\n0.430124 0.889029 0.496503 H\n0.684344 0.496503 0.889029 H\n0.684344 0.889029 0.430124 H\n0.889029 0.684344 0.496503 H\n0.815656 0.003497 0.069876 H\n0.069876 0.815656 0.003497 H\n0.610971 0.003497 0.815656 H\n0.069876 0.610971 0.815656 H\n0.610971 0.069876 0.003497 H\n0.815656 0.069876 0.610971 H\n0.003497 0.815656 0.610971 H\n0.003497 0.610971 0.069876 H\n0.889029 0.430124 0.684344 H\n0.496503 0.889029 0.684344 H\n0.496503 0.430124 0.889029 H\n0.430124 0.496503 0.684344 H\n0.684344 0.430124 0.496503 H\n0.496503 0.684344 0.430124 H\n0.815656 0.610971 0.003497 H\n0.610971 0.815656 0.069876 H\n0.069876 0.003497 0.610971 H\n0.881582 0.982214 0.185721 H\n0.517786 0.314279 0.049517 H\n0.049517 0.618418 0.517786 H\n0.517786 0.049517 0.618418 H\n0.314279 0.618418 0.049517 H\n0.314279 0.049517 0.517786 H\n0.049517 0.314279 0.618418 H\n0.185721 0.881582 0.982214 H\n0.982214 0.185721 0.881582 H\n0.450483 0.881582 0.185721 H\n0.982214 0.450483 0.185721 H\n0.450483 0.982214 0.881582 H\n0.185721 0.982214 0.450483 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H\n0.549517 0.814279 0.017786 H\n0.017786 0.118418 0.549517 H\n0.943875 0.052068 0.156005 H\n0.447932 0.343995 0.151948 H\n0.151948 0.556125 0.447932 H\n0.447932 0.151948 0.556125 H\n0.343995 0.556125 0.151948 H\n0.343995 0.151948 0.447932 H\n0.151948 0.343995 0.556125 H\n0.156005 0.943875 0.052068 H\n0.052068 0.156005 0.943875 H\n0.348052 0.943875 0.156005 H\n0.052068 0.348052 0.156005 H\n0.348052 0.052068 0.943875 H\n0.156005 0.052068 0.348052 H\n0.943875 0.156005 0.348052 H\n0.943875 0.348052 0.052068 H\n0.151948 0.447932 0.343995 H\n0.556125 0.151948 0.343995 H\n0.556125 0.447932 0.151948 H\n0.447932 0.556125 0.343995 H\n0.343995 0.447932 0.556125 H\n0.556125 0.343995 0.447932 H\n0.156005 0.348052 0.943875 H\n0.348052 0.156005 0.052068 H\n0.052068 0.943875 0.348052 H\n0.056125 0.947932 0.843995 H\n0.552068 0.656005 0.848052 H\n0.848052 0.443875 0.552068 H\n0.552068 0.848052 0.443875 H\n0.656005 0.443875 0.848052 H\n0.656005 0.848052 0.552068 H\n0.848052 0.656005 0.443875 H\n0.843995 0.056125 0.947932 H\n0.947932 0.843995 0.056125 H\n0.651948 0.056125 0.843995 H\n0.947932 0.651948 0.843995 H\n0.651948 0.947932 0.056125 H\n0.843995 0.947932 0.651948 H\n0.056125 0.843995 0.651948 H\n0.056125 0.651948 0.947932 H\n0.848052 0.552068 0.656005 H\n0.443875 0.848052 0.656005 H\n0.443875 0.552068 0.848052 H\n0.552068 0.443875 0.656005 H\n0.656005 0.552068 0.443875 H\n0.443875 0.656005 0.552068 H\n0.843995 0.651948 0.056125 H\n0.651948 0.843995 0.947932 H\n0.947932 0.056125 0.651948 H\n0.949902 0.991392 0.147411 N\n0.508608 0.352589 0.088705 N\n0.088705 0.550098 0.508608 N\n0.508608 0.088705 0.550098 N\n0.352589 0.550098 0.088705 N\n0.352589 0.088705 0.508608 N\n0.088705 0.352589 0.550098 N\n0.147411 0.949902 0.991392 N\n0.991392 0.147411 0.949902 N\n0.411295 0.949902 0.147411 N\n0.991392 0.411295 0.147411 N\n0.411295 0.991392 0.949902 N\n0.147411 0.991392 0.411295 N\n0.949902 0.147411 0.411295 N\n0.949902 0.411295 0.991392 N\n0.088705 0.508608 0.352589 N\n0.550098 0.088705 0.352589 N\n0.550098 0.508608 0.088705 N\n0.508608 0.550098 0.352589 N\n0.352589 0.508608 0.550098 N\n0.550098 0.352589 0.508608 N\n0.147411 0.411295 0.949902 N\n0.411295 0.147411 0.991392 N\n0.991392 0.949902 0.411295 N\n0.050098 0.008608 0.852589 N\n0.491392 0.647411 0.911295 N\n0.911295 0.449902 0.491392 N\n0.491392 0.911295 0.449902 N\n0.647411 0.449902 0.911295 N\n0.647411 0.911295 0.491392 N\n0.911295 0.647411 0.449902 N\n0.852589 0.050098 0.008608 N\n0.008608 0.852589 0.050098 N\n0.588705 0.050098 0.852589 N\n0.008608 0.588705 0.852589 N\n0.588705 0.008608 0.050098 N\n0.852589 0.008608 0.588705 N\n0.050098 0.852589 0.588705 N\n0.050098 0.588705 0.008608 N\n0.911295 0.491392 0.647411 N\n0.449902 0.911295 0.647411 N\n0.449902 0.491392 0.911295 N\n0.491392 0.449902 0.647411 N\n0.647411 0.491392 0.449902 N\n0.449902 0.647411 0.491392 N\n0.852589 0.588705 0.050098 N\n0.588705 0.852589 0.008608 N\n0.008608 0.050098 0.588705 N\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n0.189206 0.189206 0.189206 Br\n0.310794 0.310794 0.567619 Br\n0.567619 0.310794 0.310794 Br\n0.310794 0.567619 0.310794 Br\n0.932381 0.189206 0.189206 Br\n0.189206 0.932381 0.189206 Br\n0.189206 0.189206 0.932381 Br\n0.310794 0.310794 0.310794 Br\n0.810794 0.810794 0.810794 Br\n0.689206 0.689206 0.432381 Br\n0.432381 0.689206 0.689206 Br\n0.689206 0.432381 0.689206 Br\n0.067619 0.810794 0.810794 Br\n0.810794 0.067619 0.810794 Br\n0.810794 0.810794 0.067619 Br\n0.689206 0.689206 0.689206 Br\n0.750000 0.093918 0.406082 Br\n0.406082 0.093918 0.250000 Br\n0.250000 0.750000 0.406082 Br\n0.406082 0.250000 0.750000 Br\n0.093918 0.750000 0.250000 Br\n0.093918 0.250000 0.406082 Br\n0.250000 0.093918 0.750000 Br\n0.406082 0.750000 0.093918 Br\n0.093918 0.406082 0.750000 Br\n0.750000 0.406082 0.250000 Br\n0.750000 0.250000 0.093918 Br\n0.250000 0.406082 0.093918 Br\n0.250000 0.906082 0.593918 Br\n0.593918 0.906082 0.750000 Br\n0.750000 0.250000 0.593918 Br\n0.593918 0.750000 0.250000 Br\n0.906082 0.250000 0.750000 Br\n0.906082 0.750000 0.593918 Br\n0.750000 0.906082 0.250000 Br\n0.593918 0.250000 0.906082 Br\n0.906082 0.593918 0.250000 Br\n0.250000 0.593918 0.750000 Br\n0.250000 0.750000 0.906082 Br\n0.750000 0.593918 0.906082 Br\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cr",
"Cu",
"Br"
],
"chemical_system": "Br-Cr-Cu-H-N",
"density": 2.5527376122849383,
"density_atomic": 0.07720777523801671,
"volume": 3212.1117236633713,
"volume_molar": 7.799914893849615,
"formula_full": "Cr8 Cu8 H144 Br40 N48",
"formula_reduced": "CrCuH18Br5N6",
"formula_anonymous": "ABC5D6E18",
"energy": -1227.3018318400002,
"energy_per_atom": -4.948797709032259,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1188.61383184,
"band_gap": 0.2672,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 16.0000898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.794000Z",
"spacegroup": 228
},
{
"id": "mp-851112",
"created_at": "2022-09-04T14:39:13.655333Z",
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}