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{
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{
"id": "mp-1017630",
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"structure_string": "Mg2 Zn1 As2\n1.0\n2.140714 -3.707826 0.000000\n2.140714 3.707826 0.000000\n0.000000 0.000000 6.622429\nMg Zn As\n2 1 2\ndirect\n0.666667 0.333333 0.354934 Mg\n0.333333 0.666667 0.645066 Mg\n0.000000 0.000000 0.000000 Zn\n0.666667 0.333333 0.777802 As\n0.333333 0.666667 0.222198 As\n",
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{
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"structure_string": "Er4 Nb4 O14\n1.0\n0.000000 5.155210 5.155210\n5.155210 0.000000 5.155210\n5.155210 5.155210 0.000000\nEr Nb O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Er\n0.125000 0.125000 0.625000 Er\n0.625000 0.125000 0.125000 Er\n0.125000 0.625000 0.125000 Er\n0.625000 0.125000 0.625000 Nb\n0.625000 0.625000 0.125000 Nb\n0.125000 0.625000 0.625000 Nb\n0.625000 0.625000 0.625000 Nb\n0.972627 0.527373 0.972627 O\n0.250000 0.250000 0.250000 O\n0.722627 0.277373 0.722627 O\n0.722627 0.722627 0.277373 O\n0.277373 0.722627 0.722627 O\n0.972627 0.972627 0.527373 O\n0.527373 0.972627 0.972627 O\n0.972627 0.527373 0.527373 O\n0.527373 0.527373 0.972627 O\n0.722627 0.277373 0.277373 O\n0.277373 0.277373 0.722627 O\n0.000000 0.000000 0.000000 O\n0.277373 0.722627 0.277373 O\n0.527373 0.972627 0.527373 O\n",
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},
{
"id": "mp-766249",
"created_at": "2022-09-04T14:46:24.639332Z",
"structure_string": "Bi24 Br10 O31\n1.0\n8.061874 0.000000 0.000000\n-0.051599 10.577679 0.000000\n-2.050002 -0.086104 15.366541\nBi Br O\n24 10 31\ndirect\n0.678491 0.082691 0.695923 Bi\n0.146931 0.058567 0.691419 Bi\n0.463556 0.067540 0.095007 Bi\n0.983691 0.074272 0.087934 Bi\n0.724826 0.250265 0.931343 Bi\n0.224437 0.207184 0.930128 Bi\n0.610233 0.251477 0.352202 Bi\n0.111672 0.254275 0.352773 Bi\n0.801367 0.386844 0.171789 Bi\n0.299725 0.390083 0.172738 Bi\n0.150530 0.435307 0.591640 Bi\n0.652192 0.448968 0.593919 Bi\n0.856950 0.549367 0.407682 Bi\n0.356881 0.549968 0.408798 Bi\n0.710016 0.611610 0.824521 Bi\n0.213365 0.602148 0.830390 Bi\n0.945731 0.747760 0.652487 Bi\n0.414457 0.750978 0.654123 Bi\n0.764930 0.791091 0.064610 Bi\n0.276884 0.752278 0.066603 Bi\n0.999158 0.898254 0.898349 Bi\n0.517164 0.943025 0.885244 Bi\n0.812656 0.910859 0.312085 Bi\n0.319713 0.910721 0.305987 Bi\n0.881230 0.206135 0.530501 Br\n0.380361 0.199178 0.531018 Br\n0.438866 0.357153 0.756179 Br\n0.939868 0.343236 0.757897 Br\n0.003025 0.499645 0.002633 Br\n0.506112 0.509152 0.998336 Br\n0.068906 0.651992 0.245313 Br\n0.570249 0.657347 0.245841 Br\n0.598645 0.836735 0.467207 Br\n0.099993 0.844729 0.454698 Br\n0.766710 0.977184 0.007474 O\n0.233400 0.028985 0.001202 O\n0.689018 0.089265 0.833732 O\n0.231257 0.052845 0.826199 O\n0.964379 0.154205 0.952246 O\n0.503386 0.140941 0.960222 O\n0.806541 0.106466 0.319474 O\n0.318220 0.106643 0.310619 O\n0.778348 0.230407 0.081433 O\n0.277859 0.235193 0.085726 O\n0.560033 0.305657 0.213922 O\n0.057863 0.302794 0.213452 O\n0.836093 0.372777 0.329184 O\n0.333182 0.374311 0.328808 O\n0.615172 0.464471 0.443297 O\n0.114249 0.458577 0.441384 O\n0.389067 0.528074 0.553451 O\n0.894898 0.533994 0.553333 O\n0.680329 0.629584 0.676877 O\n0.163861 0.611909 0.675340 O\n0.961519 0.706103 0.791817 O\n0.445609 0.688824 0.790904 O\n0.222588 0.765668 0.917533 O\n0.739906 0.782877 0.902745 O\n0.538876 0.919511 0.717519 O\n0.187798 0.861296 0.680647 O\n0.031512 0.842053 0.039763 O\n0.494089 0.861440 0.037338 O\n0.832382 0.925400 0.179230 O\n0.306298 0.915712 0.169741 O\n0.905832 0.974498 0.706438 O\n",
"nsites": 65,
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"elements": [
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"Br",
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],
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"density": 7.996756457847647,
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"volume": 1310.3958489304962,
"volume_molar": 12.140597313198683,
"formula_full": "Bi24 Br10 O31",
"formula_reduced": "Bi24Br10O31",
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"energy": -365.30496895,
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"updated_at": "2021-11-28T01:37:39.091000Z",
"spacegroup": 1
},
{
"id": "mp-4888",
"created_at": "2022-09-04T14:46:24.640325Z",
"structure_string": "Nb2 P2 O10\n1.0\n6.513189 0.000000 0.000000\n0.000000 6.513189 0.000000\n0.000000 0.000000 4.213442\nNb P O\n2 2 10\ndirect\n0.500000 0.000000 0.223491 Nb\n0.000000 0.500000 0.776509 Nb\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.500000 P\n0.000000 0.806536 0.710233 O\n0.000000 0.193464 0.710233 O\n0.000000 0.500000 0.199646 O\n0.500000 0.000000 0.800354 O\n0.693464 0.500000 0.710233 O\n0.306536 0.500000 0.710233 O\n0.193464 0.000000 0.289767 O\n0.500000 0.306536 0.289767 O\n0.500000 0.693464 0.289767 O\n0.806536 0.000000 0.289767 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Nb-O-P",
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"density_atomic": 0.07832558625266466,
"volume": 178.74108155205434,
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"formula_full": "Nb2 P2 O10",
"formula_reduced": "NbPO5",
"formula_anonymous": "ABC5",
"energy": -121.21106128000002,
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},
{
"id": "mp-28454",
"created_at": "2022-09-04T14:46:24.643107Z",
"structure_string": "Sm2 Mo16 O28\n1.0\n5.398765 -6.204863 0.000000\n5.398765 6.204863 0.000000\n0.000000 0.000000 9.387402\nSm Mo O\n2 16 28\ndirect\n0.956383 0.043617 0.500000 Sm\n0.456383 0.543617 0.000000 Sm\n0.463088 0.881463 0.370414 Mo\n0.118537 0.536912 0.629586 Mo\n0.963088 0.381463 0.129586 Mo\n0.618537 0.036912 0.870414 Mo\n0.338143 0.491466 0.356675 Mo\n0.508534 0.661857 0.643325 Mo\n0.838143 0.991466 0.143325 Mo\n0.008534 0.161857 0.856675 Mo\n0.742291 0.632156 0.372845 Mo\n0.240658 0.896892 0.854274 Mo\n0.242291 0.132156 0.127155 Mo\n0.867844 0.757709 0.872845 Mo\n0.603108 0.259342 0.354274 Mo\n0.740658 0.396892 0.645726 Mo\n0.103108 0.759342 0.145726 Mo\n0.367844 0.257709 0.627155 Mo\n0.311614 0.688386 0.500000 O\n0.811614 0.188386 0.000000 O\n0.783610 0.216390 0.500000 O\n0.283610 0.716390 0.000000 O\n0.666994 0.814284 0.496639 O\n0.185716 0.333006 0.503361 O\n0.166994 0.314284 0.003361 O\n0.685716 0.833006 0.996639 O\n0.520293 0.663124 0.252179 O\n0.336876 0.479707 0.747821 O\n0.020293 0.163124 0.247821 O\n0.836876 0.979707 0.752179 O\n0.915646 0.821688 0.293698 O\n0.178312 0.084354 0.706302 O\n0.415646 0.321688 0.206302 O\n0.678312 0.584354 0.793698 O\n0.429409 0.105808 0.479922 O\n0.894192 0.570591 0.520078 O\n0.453346 0.862479 0.757660 O\n0.137521 0.546654 0.242340 O\n0.953346 0.362479 0.742340 O\n0.637521 0.046654 0.257660 O\n0.561109 0.238278 0.752448 O\n0.929409 0.605808 0.020078 O\n0.061109 0.738278 0.747552 O\n0.261722 0.938891 0.252448 O\n0.394192 0.070591 0.979922 O\n0.761722 0.438891 0.247552 O\n",
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},
{
"id": "mp-1245023",
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"structure_string": "Al40 O60\n1.0\n10.059809 0.318195 -0.101584\n0.326922 10.080617 0.253408\n-0.095981 0.245568 10.890832\nAl O\n40 60\ndirect\n0.762947 0.449355 0.616060 Al\n0.872042 0.680105 0.604204 Al\n0.181599 0.985235 0.479090 Al\n0.568385 0.550940 0.922568 Al\n0.804279 0.555928 0.307941 Al\n0.188733 0.707868 0.561578 Al\n0.329504 0.302854 0.481023 Al\n0.898886 0.303229 0.274255 Al\n0.365564 0.517777 0.144642 Al\n0.910284 0.267917 0.810783 Al\n0.490984 0.579008 0.424050 Al\n0.349571 0.766719 0.990599 Al\n0.609338 0.270386 0.462850 Al\n0.937487 0.929182 0.638829 Al\n0.631020 0.838699 0.852788 Al\n0.087695 0.728203 0.830712 Al\n0.454517 0.028822 0.391299 Al\n0.158735 0.314876 0.746678 Al\n0.346657 0.890367 0.744076 Al\n0.659147 0.950799 0.603728 Al\n0.670977 0.162194 0.757816 Al\n0.999592 0.647711 0.134700 Al\n0.020964 0.445666 0.501855 Al\n0.981940 0.923886 0.271663 Al\n0.263390 0.798290 0.272030 Al\n0.894883 0.171931 0.497544 Al\n0.803060 0.064652 0.019512 Al\n0.650465 0.347290 0.118407 Al\n0.375467 0.164654 0.904736 Al\n0.492070 0.632250 0.662664 Al\n0.728469 0.059261 0.263825 Al\n0.559417 0.957329 0.059571 Al\n0.713919 0.792209 0.274850 Al\n0.465583 0.342174 0.717198 Al\n0.280968 0.030885 0.128655 Al\n0.129592 0.015928 0.851482 Al\n0.118958 0.256073 0.029227 Al\n0.147133 0.215926 0.285536 Al\n0.849332 0.540738 0.897051 Al\n0.165985 0.523885 0.308065 Al\n0.103848 0.042802 0.318165 O\n0.230304 0.355985 0.349111 O\n0.020540 0.372317 0.649920 O\n0.777699 0.821408 0.650167 O\n0.768800 0.321777 0.500008 O\n0.816294 0.137584 0.873933 O\n0.006246 0.295350 0.415471 O\n0.027516 0.049230 0.547410 O\n0.584045 0.141591 0.358939 O\n0.141415 0.559637 0.466652 O\n0.242629 0.297459 0.900683 O\n0.242153 0.888337 0.618987 O\n0.792622 0.070629 0.606894 O\n0.972065 0.376363 0.919268 O\n0.159557 0.631170 0.718533 O\n0.518258 0.233170 0.844094 O\n0.540285 0.919910 0.496749 O\n0.249192 0.204700 0.155562 O\n0.755416 0.323441 0.736171 O\n0.198677 0.819126 0.418748 O\n0.841037 0.153097 0.341475 O\n0.061228 0.170048 0.780247 O\n0.983133 0.650925 0.958991 O\n0.010350 0.899995 0.794317 O\n0.555005 0.231944 0.616381 O\n0.614815 0.929294 0.212482 O\n0.616352 0.554337 0.572393 O\n0.848122 0.559281 0.725336 O\n0.072922 0.774134 0.221909 O\n0.357813 0.958202 0.278339 O\n0.706598 0.935632 0.975094 O\n0.356572 0.621583 0.289280 O\n0.474255 0.394708 0.434914 O\n0.004254 0.777916 0.570044 O\n0.863685 0.552998 0.486708 O\n0.014549 0.270909 0.163678 O\n0.820254 0.686496 0.186003 O\n0.376380 0.642578 0.540707 O\n0.186331 0.540166 0.141050 O\n0.638125 0.647156 0.340736 O\n0.279617 0.845275 0.111674 O\n0.703384 0.442975 0.985448 O\n0.419349 0.602575 0.006391 O\n0.696878 0.171928 0.116675 O\n0.306496 0.047997 0.805686 O\n0.236824 0.816126 0.870496 O\n0.494881 0.842265 0.962350 O\n0.823217 0.895551 0.352006 O\n0.487427 0.391224 0.146946 O\n0.751725 0.404844 0.244611 O\n0.138893 0.069679 0.005480 O\n0.491402 0.779451 0.741604 O\n0.490366 0.500346 0.780345 O\n0.609057 0.994318 0.754028 O\n0.301814 0.331577 0.645628 O\n0.983350 0.513322 0.269425 O\n0.426344 0.075947 0.041273 O\n0.692765 0.667956 0.887313 O\n0.311129 0.125245 0.459871 O\n0.889333 0.999809 0.147664 O\n",
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"volume": 1102.5561602663104,
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"formula_full": "Al40 O60",
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"energy": -766.4925150600001,
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{
"id": "mp-1095748",
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"structure_string": "Mg2 Cd1 Hg1\n1.0\n-5.655705 6.048993 8.501463\n5.655705 -6.048993 8.501463\n5.655705 6.048993 -8.501463\nMg Cd Hg\n2 1 1\ndirect\n0.000000 0.251767 0.251767 Mg\n0.000000 0.748233 0.748233 Mg\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Hg\n",
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{
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