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{
"id": "mp-1234241",
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"structure_string": "Ba10 Mg1 As6 Cl2 O24\n1.0\n10.585418 0.101835 -0.084613\n-5.194635 9.628249 -0.512580\n-0.069124 -0.473083 8.105794\nBa Mg As Cl O\n10 1 6 2 24\ndirect\n0.686305 0.345481 0.462171 Ba\n0.327154 0.670774 0.516462 Ba\n0.001613 0.234335 0.171229 Ba\n0.309420 0.646938 0.013343 Ba\n0.718906 0.707834 0.276025 Ba\n0.258356 0.986678 0.289496 Ba\n0.761409 0.040455 0.631025 Ba\n0.985951 0.741954 0.772291 Ba\n0.694939 0.310336 0.976841 Ba\n0.280587 0.269106 0.737355 Ba\n0.654202 0.923575 0.958936 Mg\n0.968052 0.591942 0.251585 As\n0.597079 0.632554 0.772531 As\n0.365816 0.954247 0.795674 As\n0.405193 0.374533 0.247762 As\n0.042985 0.410101 0.720575 As\n0.603659 0.011863 0.241994 As\n0.963031 0.938664 0.089170 Cl\n0.021545 0.995115 0.554517 Cl\n0.622211 0.729296 0.967999 O\n0.391804 0.528100 0.271359 O\n0.381392 0.288895 0.423464 O\n0.413106 0.543722 0.744247 O\n0.105920 0.354798 0.552248 O\n0.669812 0.521371 0.763696 O\n0.859291 0.341479 0.705589 O\n0.120691 0.590342 0.745701 O\n0.584117 0.432549 0.207746 O\n0.784927 0.113073 0.943001 O\n0.109059 0.374222 0.897168 O\n0.903582 0.414633 0.238779 O\n0.480987 0.878579 0.804142 O\n0.894106 0.622939 0.080823 O\n0.897709 0.632412 0.428164 O\n0.458320 0.130691 0.785927 O\n0.285912 0.262816 0.090790 O\n0.767022 0.131668 0.353479 O\n0.152917 0.681566 0.261800 O\n0.261904 0.897093 0.962113 O\n0.506626 0.900622 0.390292 O\n0.252854 0.878706 0.619706 O\n0.671353 0.751681 0.631954 O\n0.528174 0.124763 0.225832 O\n",
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"formula_full": "Ba10 Mg1 As6 Cl2 O24",
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"updated_at": "2021-11-28T01:35:20.449000Z",
"spacegroup": 1
},
{
"id": "mp-1516601",
"created_at": "2022-09-04T14:41:21.677121Z",
"structure_string": "Ba1 Ca1 Dy1 Nb1 O6\n1.0\n0.000000 -4.233424 -4.233424\n4.233424 0.000000 -4.233424\n4.233424 -4.233424 0.000000\nBa Ca Dy Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Nb\n0.737601 0.262399 0.262399 O\n0.262399 0.737601 0.737601 O\n0.737601 0.262399 0.737601 O\n0.262399 0.737601 0.262399 O\n0.737601 0.737601 0.262399 O\n0.262399 0.262399 0.737601 O\n",
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"elements": [
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"formula_full": "Ba1 Ca1 Dy1 Nb1 O6",
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"energy": -81.90780213,
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"band_gap": 2.856,
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"updated_at": "2021-11-28T01:35:14.863000Z",
"spacegroup": 216
},
{
"id": "mp-556297",
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"structure_string": "Fe8 S24 N16 Cl32\n1.0\n11.835256 0.000000 0.000000\n0.000000 12.661526 0.000000\n0.000000 3.006112 14.095576\nFe S N Cl\n8 24 16 32\ndirect\n0.647314 0.033296 0.264612 Fe\n0.197114 0.553983 0.232360 Fe\n0.802886 0.446017 0.767640 Fe\n0.697114 0.446017 0.267640 Fe\n0.147314 0.966704 0.235388 Fe\n0.852686 0.033296 0.764612 Fe\n0.302886 0.553983 0.732360 Fe\n0.352686 0.966704 0.735388 Fe\n0.469363 0.738085 0.070458 S\n0.530637 0.261915 0.929542 S\n0.018794 0.771153 0.948622 S\n0.856731 0.870099 0.483080 S\n0.873370 0.715245 0.433228 S\n0.842369 0.639889 0.031935 S\n0.356731 0.129901 0.016920 S\n0.969363 0.261915 0.429542 S\n0.143959 0.203340 0.919459 S\n0.856041 0.796660 0.080541 S\n0.356041 0.203340 0.419459 S\n0.981206 0.228847 0.051378 S\n0.373370 0.284755 0.066772 S\n0.030637 0.738085 0.570458 S\n0.657631 0.639889 0.531935 S\n0.157631 0.360111 0.968065 S\n0.643959 0.796660 0.580541 S\n0.626630 0.715245 0.933229 S\n0.643269 0.870099 0.983080 S\n0.143269 0.129901 0.516920 S\n0.342369 0.360111 0.468065 S\n0.518794 0.228847 0.551378 S\n0.481206 0.771153 0.448622 S\n0.126630 0.284755 0.566771 S\n0.949779 0.661906 0.963544 N\n0.039860 0.153348 0.443746 N\n0.020120 0.328085 0.501505 N\n0.463681 0.160544 0.482582 N\n0.460140 0.153348 0.943746 N\n0.550221 0.661906 0.463544 N\n0.520120 0.671915 0.998495 N\n0.050221 0.338094 0.036456 N\n0.449779 0.338094 0.536456 N\n0.479880 0.328085 0.001505 N\n0.979880 0.671915 0.498495 N\n0.539860 0.846652 0.056254 N\n0.536319 0.839456 0.517418 N\n0.963681 0.839456 0.017418 N\n0.036319 0.160544 0.982582 N\n0.960140 0.846652 0.556254 N\n0.197318 0.142437 0.188358 Cl\n0.037348 0.033818 0.777223 Cl\n0.774025 0.120988 0.863250 Cl\n0.686045 0.623590 0.200436 Cl\n0.833994 0.377209 0.196882 Cl\n0.813955 0.623590 0.700436 Cl\n0.237710 0.568263 0.080341 Cl\n0.166006 0.622791 0.803118 Cl\n0.532785 0.372724 0.250349 Cl\n0.805511 0.093599 0.615377 Cl\n0.305511 0.906401 0.884623 Cl\n0.467215 0.627276 0.749651 Cl\n0.194489 0.906401 0.384623 Cl\n0.302682 0.142437 0.688358 Cl\n0.725975 0.120988 0.363250 Cl\n0.462652 0.033818 0.277223 Cl\n0.737710 0.431737 0.419659 Cl\n0.666006 0.377209 0.696882 Cl\n0.762290 0.431737 0.919659 Cl\n0.694489 0.093599 0.115377 Cl\n0.225975 0.879012 0.136750 Cl\n0.262290 0.568263 0.580341 Cl\n0.537348 0.966182 0.722777 Cl\n0.962652 0.966182 0.222777 Cl\n0.333994 0.622791 0.303118 Cl\n0.313955 0.376410 0.799564 Cl\n0.967215 0.372724 0.750349 Cl\n0.697318 0.857563 0.311642 Cl\n0.186045 0.376410 0.299564 Cl\n0.802682 0.857563 0.811642 Cl\n0.032785 0.627276 0.249651 Cl\n0.274025 0.879012 0.636750 Cl\n",
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"elements": [
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"S",
"N",
"Cl"
],
"chemical_system": "Cl-Fe-N-S",
"density": 2.024262560596812,
"density_atomic": 0.03787419859147572,
"volume": 2112.2559149807453,
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"formula_full": "Fe8 S24 N16 Cl32",
"formula_reduced": "FeS3(NCl2)2",
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"updated_at": "2021-11-28T01:35:19.604000Z",
"spacegroup": 14
},
{
"id": "mp-1030747",
"created_at": "2022-09-04T14:41:27.757867Z",
"structure_string": "Rb1 Na1 Mg6 O7\n1.0\n8.167788 -0.000000 0.000000\n-0.000000 4.676038 0.000000\n0.000000 0.000000 4.676038\nRb Na Mg O\n1 1 6 7\ndirect\n0.430252 0.000000 -0.000000 Rb\n0.996145 -0.000000 -0.000000 Na\n0.004497 0.500000 0.500000 Mg\n0.513056 0.500000 0.500000 Mg\n0.254633 0.000000 0.500000 Mg\n0.750373 0.000000 0.500000 Mg\n0.254633 0.500000 0.000000 Mg\n0.750373 0.500000 -0.000000 Mg\n0.739878 -0.000000 -0.000000 O\n0.259204 0.500000 0.500000 O\n0.758710 0.500000 0.500000 O\n0.020560 0.000000 0.500000 O\n0.498562 -0.000000 0.500000 O\n0.020560 0.500000 -0.000000 O\n0.498562 0.500000 -0.000000 O\n",
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"density": 3.405695201262682,
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"volume": 178.59139124071058,
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"formula_full": "Rb1 Na1 Mg6 O7",
"formula_reduced": "RbNaMg6O7",
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"spacegroup": 99
},
{
"id": "mp-7812",
"created_at": "2022-09-04T14:41:26.178266Z",
"structure_string": "Ge4 O8\n1.0\n5.087272 0.000000 0.000000\n0.000000 5.087272 0.000000\n0.000000 0.000000 7.291550\nGe O\n4 8\ndirect\n0.681211 0.681211 0.500000 Ge\n0.818789 0.181211 0.750000 Ge\n0.181211 0.818789 0.250000 Ge\n0.318789 0.318789 0.000000 Ge\n0.843320 0.772049 0.295871 O\n0.156680 0.227951 0.795871 O\n0.772049 0.843320 0.704129 O\n0.272049 0.656680 0.045871 O\n0.227951 0.156680 0.204129 O\n0.343320 0.727951 0.454129 O\n0.656680 0.272049 0.954129 O\n0.727951 0.343320 0.545871 O\n",
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{
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"structure_string": "W2 S2 Cl8\n1.0\n6.988988 0.000000 0.000000\n1.466271 7.874508 0.000000\n1.632161 1.599349 7.779967\nW S Cl\n2 2 8\ndirect\n0.859193 0.751466 0.802094 W\n0.140807 0.248534 0.197906 W\n0.657824 0.980440 0.760640 S\n0.342176 0.019560 0.239360 S\n0.139787 0.848613 0.829814 Cl\n0.017004 0.719188 0.531145 Cl\n0.809001 0.664410 0.099288 Cl\n0.680411 0.538695 0.798530 Cl\n0.319589 0.461305 0.201470 Cl\n0.190999 0.335590 0.900712 Cl\n0.982996 0.280812 0.468855 Cl\n0.860213 0.151387 0.170186 Cl\n",
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{
"id": "mp-738618",
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"structure_string": "Nd2 H64 C16 N8 Cl14\n1.0\n8.845825 0.000000 0.000000\n0.000000 10.572039 0.000000\n0.000000 0.000000 13.620250\nNd H C N Cl\n2 64 16 8 14\ndirect\n0.070116 0.500000 0.500000 Nd\n0.929884 0.000000 0.000000 Nd\n0.035223 0.895668 0.755755 H\n0.035223 0.104332 0.244245 H\n0.964777 0.604332 0.255755 H\n0.964777 0.395668 0.744245 H\n0.017806 0.775392 0.677501 H\n0.017806 0.224608 0.322499 H\n0.982194 0.724608 0.177501 H\n0.982194 0.275392 0.822499 H\n0.376653 0.678356 0.433376 H\n0.376653 0.321644 0.566624 H\n0.623347 0.821644 0.933376 H\n0.623347 0.178356 0.066624 H\n0.457640 0.822742 0.442332 H\n0.457640 0.177258 0.557668 H\n0.542360 0.677258 0.942332 H\n0.542360 0.322742 0.057668 H\n0.168231 0.882765 0.555867 H\n0.168231 0.117235 0.444133 H\n0.831769 0.617235 0.055867 H\n0.831769 0.382765 0.944133 H\n0.266799 0.866732 0.669489 H\n0.266799 0.133268 0.330511 H\n0.733201 0.633268 0.169489 H\n0.733201 0.366732 0.830511 H\n0.182396 0.015364 0.637690 H\n0.182396 0.984636 0.362310 H\n0.817604 0.484636 0.137690 H\n0.817604 0.515364 0.862310 H\n0.901681 0.034743 0.640550 H\n0.901681 0.965257 0.359450 H\n0.098319 0.465257 0.140550 H\n0.098319 0.534743 0.859450 H\n0.791985 0.904434 0.684058 H\n0.791985 0.095566 0.315942 H\n0.208015 0.595566 0.184058 H\n0.208015 0.404434 0.815942 H\n0.874027 0.898527 0.564256 H\n0.874027 0.101473 0.435744 H\n0.125973 0.601473 0.064256 H\n0.125973 0.398527 0.935744 H\n0.538337 0.814172 0.273531 H\n0.538337 0.185828 0.726469 H\n0.461663 0.685828 0.773531 H\n0.461663 0.314172 0.226469 H\n0.338781 0.792731 0.284384 H\n0.338781 0.207269 0.715616 H\n0.661219 0.707269 0.784384 H\n0.661219 0.292731 0.215616 H\n0.458107 0.658710 0.263648 H\n0.458107 0.341290 0.736352 H\n0.541893 0.841290 0.763648 H\n0.541893 0.158710 0.236352 H\n0.616948 0.578136 0.408179 H\n0.616948 0.421864 0.591821 H\n0.383052 0.921864 0.908179 H\n0.383052 0.078136 0.091821 H\n0.613685 0.668665 0.518998 H\n0.613685 0.331335 0.481002 H\n0.386315 0.831335 0.018998 H\n0.386315 0.168665 0.981002 H\n0.704527 0.730907 0.412345 H\n0.704527 0.269093 0.587655 H\n0.295473 0.769093 0.912345 H\n0.295473 0.230907 0.087655 H\n0.171802 0.913023 0.632499 C\n0.171802 0.086977 0.367501 C\n0.828198 0.586977 0.132499 C\n0.828198 0.413023 0.867501 C\n0.889460 0.932118 0.639436 C\n0.889460 0.067882 0.360564 C\n0.110540 0.567882 0.139436 C\n0.110540 0.432118 0.860564 C\n0.449535 0.750705 0.299864 C\n0.449535 0.249295 0.700136 C\n0.550465 0.749295 0.799864 C\n0.550465 0.250705 0.200136 C\n0.610122 0.673472 0.438666 C\n0.610122 0.326528 0.561334 C\n0.389878 0.826528 0.938666 C\n0.389878 0.173472 0.061334 C\n0.028746 0.873023 0.681577 N\n0.028746 0.126977 0.318423 N\n0.971254 0.626977 0.181577 N\n0.971254 0.373023 0.818423 N\n0.465019 0.732982 0.407869 N\n0.465019 0.267018 0.592131 N\n0.534981 0.767018 0.907869 N\n0.534981 0.232982 0.092131 N\n0.060880 0.731905 0.405891 Cl\n0.060880 0.268095 0.594109 Cl\n0.939119 0.768095 0.905891 Cl\n0.939119 0.231905 0.094109 Cl\n0.872084 0.587577 0.642678 Cl\n0.872084 0.412423 0.357322 Cl\n0.127916 0.912423 0.142678 Cl\n0.127916 0.087577 0.857322 Cl\n0.302358 0.578647 0.619996 Cl\n0.302358 0.421353 0.380004 Cl\n0.697642 0.921353 0.119996 Cl\n0.697642 0.078647 0.880004 Cl\n0.515209 0.000000 0.500000 Cl\n0.484791 0.500000 0.000000 Cl\n",
"nsites": 104,
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"elements": [
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"formula_full": "Nd2 H64 C16 N8 Cl14",
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},
{
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},
{
"id": "mp-734030",
"created_at": "2022-09-04T14:41:22.491817Z",
"structure_string": "N8 O12\n1.0\n5.687072 0.000000 0.000000\n0.000000 7.256848 0.000000\n0.000000 0.000000 7.741322\nN O\n8 12\ndirect\n0.750000 0.194349 0.477617 N\n0.750000 0.305651 0.977617 N\n0.250000 0.805651 0.522383 N\n0.250000 0.694349 0.022383 N\n0.250000 0.367006 0.649464 N\n0.250000 0.132994 0.149464 N\n0.750000 0.632994 0.350536 N\n0.750000 0.867006 0.850536 N\n0.060357 0.445286 0.685047 O\n0.439643 0.054714 0.185047 O\n0.560357 0.554714 0.314953 O\n0.939643 0.945286 0.814953 O\n0.939643 0.554714 0.314953 O\n0.560357 0.945286 0.814953 O\n0.439643 0.445286 0.685047 O\n0.060357 0.054714 0.185047 O\n0.250000 0.212289 0.577797 O\n0.250000 0.287711 0.077797 O\n0.750000 0.787711 0.422203 O\n0.750000 0.712289 0.922203 O\n",
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"elements": [
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],
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}
]
}