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{
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{
"id": "mp-555343",
"created_at": "2022-09-04T14:48:30.653656Z",
"structure_string": "Ni10 Se8 Br4 O24\n1.0\n0.053322 -0.039030 7.823186\n6.546214 7.215584 -3.124151\n-5.950133 7.126584 1.183555\nNi Se Br O\n10 8 4 24\ndirect\n0.249997 0.250000 0.750002 Ni\n0.417423 0.839632 0.469448 Ni\n0.082579 0.660369 0.030551 Ni\n0.998387 0.349141 0.525746 Ni\n0.501613 0.150860 0.974254 Ni\n0.750001 0.750002 0.249999 Ni\n0.917411 0.339658 0.969373 Ni\n0.582589 0.160341 0.530627 Ni\n0.498404 0.849088 0.025709 Ni\n0.001597 0.650913 0.474291 Ni\n0.262841 0.573948 0.732451 Se\n0.762840 0.073952 0.232452 Se\n0.737160 0.426048 0.267548 Se\n0.237159 0.926052 0.767549 Se\n0.335659 0.565712 0.271938 Se\n0.835660 0.065732 0.771937 Se\n0.664340 0.434268 0.728062 Se\n0.164341 0.934288 0.228062 Se\n0.701385 0.684478 0.981103 Br\n0.201346 0.184470 0.481123 Br\n0.298652 0.315529 0.018877 Br\n0.798615 0.815523 0.518898 Br\n0.709686 0.189618 0.111255 O\n0.209664 0.689616 0.611250 O\n0.290336 0.810384 0.888750 O\n0.790314 0.310381 0.388745 O\n0.870338 0.476134 0.617295 O\n0.370338 0.976119 0.117308 O\n0.129662 0.523881 0.382692 O\n0.629661 0.023866 0.882706 O\n0.982085 0.192805 0.851926 O\n0.482091 0.692799 0.351919 O\n0.017909 0.807201 0.148081 O\n0.517914 0.307194 0.648075 O\n0.697296 0.329118 0.871581 O\n0.197292 0.829128 0.371586 O\n0.302708 0.670872 0.128414 O\n0.802704 0.170882 0.628419 O\n0.080350 0.532621 0.872975 O\n0.580372 0.032613 0.372990 O\n0.919628 0.467387 0.127010 O\n0.419650 0.967378 0.627025 O\n0.208165 0.422439 0.654330 O\n0.708151 0.922427 0.154339 O\n0.791849 0.577573 0.345660 O\n0.291835 0.077561 0.845670 O\n",
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"elements": [
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"Br",
"O"
],
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"volume": 702.0660234399064,
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"formula_full": "Ni10 Se8 Br4 O24",
"formula_reduced": "Ni5Se4(BrO6)2",
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"spacegroup": 2
},
{
"id": "mp-755485",
"created_at": "2022-09-04T14:48:30.840721Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n-0.000517 -0.000012 5.212092\n10.923321 -0.001776 -0.000992\n-0.001508 8.465809 -0.000026\nLi Mn P O\n4 4 4 16\ndirect\n0.055423 0.247381 0.301960 Li\n0.555272 0.252596 0.801706 Li\n0.055212 0.747562 0.198318 Li\n0.555219 0.752523 0.698190 Li\n0.036339 0.381422 0.649658 Mn\n0.036513 0.881434 0.850416 Mn\n0.536641 0.118709 0.149490 Mn\n0.536395 0.618402 0.350230 Mn\n0.030812 0.181572 0.944831 P\n0.530807 0.318443 0.444837 P\n0.030682 0.681409 0.555119 P\n0.530816 0.818592 0.055204 P\n0.959371 0.062437 0.858367 O\n0.459465 0.437409 0.358081 O\n0.959235 0.562384 0.641703 O\n0.459602 0.937703 0.141762 O\n0.912154 0.180539 0.114897 O\n0.412076 0.319724 0.614892 O\n0.911924 0.680226 0.385071 O\n0.412085 0.819680 0.885132 O\n0.326175 0.198706 0.961497 O\n0.826134 0.301337 0.461661 O\n0.326051 0.698467 0.538358 O\n0.826155 0.801435 0.038447 O\n0.411614 0.209575 0.350647 O\n0.911535 0.290243 0.850459 O\n0.411524 0.709900 0.149580 O\n0.911565 0.790191 0.649488 O\n",
"nsites": 28,
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"elements": [
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"density_atomic": 0.05809286730465852,
"volume": 481.98688236816736,
"volume_molar": 10.366403036052377,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -217.50161046,
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"updated_at": "2021-11-28T01:39:56.934000Z",
"spacegroup": 33
},
{
"id": "mp-13109",
"created_at": "2022-09-04T14:48:31.676527Z",
"structure_string": "Sr2 Hf2 O6\n1.0\n-2.913550 2.918285 4.093266\n2.913550 -2.918285 4.093266\n2.913550 2.918285 -4.093266\nSr Hf O\n2 2 6\ndirect\n0.741162 0.250000 0.491162 Sr\n0.258838 0.750000 0.508838 Sr\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Hf\n0.290538 0.290538 0.500000 O\n0.709462 0.209462 0.000000 O\n0.709462 0.709462 0.500000 O\n0.290538 0.790538 0.000000 O\n0.175148 0.250000 0.925148 O\n0.824852 0.750000 0.074852 O\n",
"nsites": 10,
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"elements": [
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"Hf",
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],
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"density": 7.493388153819448,
"density_atomic": 0.07183231486349594,
"volume": 139.2131106870655,
"volume_molar": 8.383609481949687,
"formula_full": "Sr2 Hf2 O6",
"formula_reduced": "SrHfO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:40:00.468000Z",
"spacegroup": 74
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{
"id": "mp-625948",
"created_at": "2022-09-04T14:48:31.665875Z",
"structure_string": "H28 N4 O24\n1.0\n14.570650 0.000000 0.000000\n0.000000 3.809668 0.000000\n0.000000 0.271175 10.167235\nH N O\n28 4 24\ndirect\n0.379090 0.317312 0.287262 H\n0.318773 0.045022 0.211458 H\n0.718624 0.570080 0.316870 H\n0.659207 0.796944 0.213339 H\n0.218624 0.429920 0.683130 H\n0.159207 0.203056 0.786661 H\n0.879090 0.682688 0.712738 H\n0.818773 0.954978 0.788542 H\n0.105077 0.175596 0.249452 H\n0.027502 0.159562 0.354988 H\n0.998904 0.569674 0.212034 H\n0.996063 0.884210 0.100342 H\n0.906605 0.559261 0.086941 H\n0.496063 0.115790 0.899658 H\n0.406605 0.440739 0.913059 H\n0.605077 0.824404 0.750548 H\n0.498904 0.430326 0.787966 H\n0.527502 0.840438 0.645012 H\n0.178430 0.769783 0.489457 H\n0.100550 0.664465 0.599036 H\n0.136509 0.066273 0.603196 H\n0.804605 0.292660 0.034883 H\n0.859870 0.545082 0.922036 H\n0.304605 0.707340 0.965117 H\n0.359870 0.454918 0.077964 H\n0.678430 0.230217 0.510543 H\n0.600550 0.335535 0.400964 H\n0.636509 0.933727 0.396804 H\n0.151716 0.986515 0.015493 N\n0.827186 0.428303 0.495329 N\n0.327186 0.571697 0.504671 N\n0.651716 0.013485 0.984507 N\n0.177319 0.905451 0.131086 O\n0.817836 0.395450 0.372372 O\n0.317836 0.604550 0.627628 O\n0.677319 0.094549 0.868914 O\n0.207295 0.947657 0.918736 O\n0.757798 0.368809 0.572889 O\n0.257798 0.631191 0.427111 O\n0.707295 0.052343 0.081264 O\n0.072609 0.105481 0.991853 O\n0.901611 0.518273 0.544511 O\n0.401611 0.481727 0.455489 O\n0.572609 0.894519 0.008147 O\n0.370234 0.206979 0.201308 O\n0.656184 0.674821 0.301493 O\n0.156184 0.325179 0.698507 O\n0.870234 0.793021 0.798692 O\n0.064575 0.323882 0.302425 O\n0.956796 0.731720 0.158277 O\n0.456796 0.268280 0.841723 O\n0.564575 0.676118 0.697575 O\n0.117379 0.862454 0.538110 O\n0.864250 0.400109 0.008262 O\n0.364250 0.599891 0.991738 O\n0.617379 0.137546 0.461890 O\n",
"nsites": 56,
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"elements": [
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"N",
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],
"chemical_system": "H-N-O",
"density": 1.3776655337731716,
"density_atomic": 0.09922454340361203,
"volume": 564.3764947570568,
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"formula_full": "H28 N4 O24",
"formula_reduced": "H7NO6",
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"energy": -309.65065814,
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"updated_at": "2021-11-28T01:40:01.098000Z",
"spacegroup": 4
},
{
"id": "mp-676512",
"created_at": "2022-09-04T14:47:29.928717Z",
"structure_string": "Na3 Al1 F6\n1.0\n4.886560 -2.797257 0.000000\n4.886560 2.797257 0.000000\n3.285302 0.000000 4.572736\nNa Al F\n3 1 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.251219 0.251219 0.251219 Na\n0.748781 0.748781 0.748781 Na\n0.500000 0.500000 0.500000 Al\n0.815585 0.285592 0.626595 F\n0.714408 0.373405 0.184415 F\n0.373405 0.184415 0.714408 F\n0.626595 0.815585 0.285592 F\n0.285592 0.626595 0.815585 F\n0.184415 0.714408 0.373405 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.7887217192883984,
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"volume": 125.00912904842471,
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"formula_full": "Na3 Al1 F6",
"formula_reduced": "Na3AlF6",
"formula_anonymous": "AB3C6",
"energy": -53.00250765999999,
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"spacegroup": 148
},
{
"id": "mp-675006",
"created_at": "2022-09-04T14:47:43.229418Z",
"structure_string": "Fe4 O4 F4\n1.0\n0.000000 4.788963 0.000043\n0.000000 0.000043 4.788963\n6.020348 0.000000 0.000000\nFe O F\n4 4 4\ndirect\n0.458557 0.541443 0.250000 Fe\n0.541443 0.458557 0.750000 Fe\n0.041456 0.041456 0.000000 Fe\n0.958544 0.958544 0.500000 Fe\n0.179850 0.820150 0.250000 O\n0.679848 0.679848 0.500000 O\n0.820150 0.179850 0.750000 O\n0.320152 0.320152 0.000000 O\n0.795757 0.204243 0.250000 F\n0.295764 0.295764 0.500000 F\n0.204243 0.795757 0.750000 F\n0.704236 0.704236 0.000000 F\n",
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"volume": 138.07166410337192,
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"formula_full": "Fe4 O4 F4",
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"spacegroup": 92
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{
"id": "mp-1519956",
"created_at": "2022-09-04T14:47:40.368034Z",
"structure_string": "Ba2 Sr2 Ca2 W2 O12\n1.0\n5.949786 0.000000 0.000000\n0.000000 5.949786 0.000000\n0.000000 0.000000 8.720229\nBa Sr Ca W O\n2 2 2 2 12\ndirect\n-0.000000 0.500000 0.250000 Ba\n0.500000 -0.000000 0.750000 Ba\n-0.000000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.250000 Ca\n-0.000000 0.500000 0.750000 Ca\n-0.000000 0.000000 0.500000 W\n0.500000 0.500000 -0.000000 W\n-0.000000 0.000000 0.273574 O\n0.500000 0.500000 0.226426 O\n-0.000000 -0.000000 0.726426 O\n0.500000 0.500000 0.773574 O\n0.360679 0.204262 0.021377 O\n0.639321 0.795738 0.021377 O\n0.795738 0.360679 0.978623 O\n0.204262 0.639321 0.978623 O\n0.860679 0.295738 0.521377 O\n0.139321 0.704262 0.521377 O\n0.295738 0.139321 0.478623 O\n0.704262 0.860679 0.478623 O\n",
"nsites": 20,
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],
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"density_atomic": 0.06478872222305107,
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"formula_full": "Ba2 Sr2 Ca2 W2 O12",
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"energy": -154.69633654,
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"spacegroup": 118
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{
"id": "mp-857348",
"created_at": "2022-09-04T14:47:31.631914Z",
"structure_string": "Li8 Mn8 P8 O32\n1.0\n11.011679 0.000000 0.000000\n0.000000 5.884529 0.000000\n0.000000 0.222279 10.004426\nLi Mn P O\n8 8 8 32\ndirect\n0.156162 0.887845 0.862227 Li\n0.343838 0.887845 0.362227 Li\n0.652830 0.616249 0.605064 Li\n0.847170 0.616249 0.105064 Li\n0.152830 0.383751 0.894936 Li\n0.347170 0.383751 0.394936 Li\n0.656162 0.112155 0.637773 Li\n0.843838 0.112155 0.137773 Li\n0.873943 0.849274 0.511244 Mn\n0.626057 0.849274 0.011244 Mn\n0.404370 0.622002 0.763809 Mn\n0.095630 0.622002 0.263809 Mn\n0.904370 0.377998 0.736191 Mn\n0.595630 0.377998 0.236191 Mn\n0.373943 0.150726 0.988756 Mn\n0.126057 0.150726 0.488756 Mn\n0.892103 0.870955 0.842620 P\n0.607897 0.870955 0.342620 P\n0.144388 0.627270 0.595268 P\n0.355612 0.627270 0.095268 P\n0.644388 0.372730 0.904732 P\n0.855612 0.372730 0.404732 P\n0.392103 0.129045 0.657380 P\n0.107897 0.129045 0.157380 P\n0.813613 0.892670 0.972593 O\n0.478724 0.920939 0.670784 O\n0.686387 0.892670 0.472593 O\n0.021276 0.920939 0.170784 O\n0.807715 0.855971 0.716387 O\n0.061284 0.837802 0.571378 O\n0.692285 0.855971 0.216387 O\n0.438716 0.837802 0.071378 O\n0.222719 0.671201 0.718926 O\n0.969543 0.649180 0.857031 O\n0.277281 0.671201 0.218926 O\n0.530457 0.649180 0.357031 O\n0.566795 0.591026 0.875711 O\n0.281749 0.584271 0.966356 O\n0.933205 0.591026 0.375711 O\n0.218251 0.584271 0.466356 O\n0.781749 0.415729 0.533644 O\n0.066795 0.408974 0.624289 O\n0.718251 0.415729 0.033644 O\n0.433205 0.408974 0.124289 O\n0.469543 0.350820 0.642969 O\n0.722719 0.328799 0.781074 O\n0.030457 0.350820 0.142969 O\n0.777281 0.328799 0.281074 O\n0.561284 0.162198 0.928622 O\n0.307715 0.144029 0.783613 O\n0.938716 0.162198 0.428622 O\n0.192285 0.144029 0.283613 O\n0.978724 0.079061 0.829216 O\n0.313613 0.107330 0.527407 O\n0.521276 0.079061 0.329216 O\n0.186387 0.107330 0.027407 O\n",
"nsites": 56,
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],
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"volume": 648.2722424994872,
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"formula_full": "Li8 Mn8 P8 O32",
"formula_reduced": "LiMnPO4",
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"energy": -434.17576328,
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},
{
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{
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}