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{
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"structure_string": "Cr4 C28 N8 O20\n1.0\n13.729439 0.000000 0.000000\n0.000000 6.492878 0.000000\n-1.438312 0.000000 11.984240\nCr C N O\n4 28 8 20\ndirect\n0.712263 0.551915 0.900282 Cr\n0.287737 0.051915 0.599718 Cr\n0.287737 0.448085 0.099718 Cr\n0.712263 0.948085 0.400282 Cr\n0.289125 0.698984 0.014313 C\n0.190775 0.556399 0.181887 C\n0.716699 0.800758 0.814792 C\n0.710875 0.198984 0.485687 C\n0.806266 0.834134 0.516192 C\n0.809225 0.443601 0.818113 C\n0.610107 0.056526 0.294554 C\n0.809225 0.056399 0.318113 C\n0.710875 0.301016 0.985687 C\n0.716699 0.699242 0.314792 C\n0.283301 0.199242 0.185208 C\n0.939904 0.181853 0.207304 C\n0.613548 0.830461 0.481448 C\n0.190775 0.943601 0.681887 C\n0.283301 0.300758 0.685208 C\n0.060096 0.818147 0.792696 C\n0.193734 0.334134 0.983808 C\n0.060096 0.681853 0.292696 C\n0.389893 0.556526 0.205446 C\n0.613548 0.669539 0.981448 C\n0.386452 0.169539 0.518552 C\n0.193734 0.165866 0.483808 C\n0.389893 0.943474 0.705446 C\n0.806266 0.665866 0.016192 C\n0.386452 0.330461 0.018552 C\n0.610107 0.443474 0.794554 C\n0.939904 0.318147 0.707304 C\n0.289125 0.801016 0.514313 C\n0.874664 0.381364 0.761561 N\n0.038535 0.728750 0.017401 N\n0.961465 0.271250 0.982599 N\n0.874664 0.118636 0.261561 N\n0.125336 0.618636 0.238439 N\n0.961465 0.228750 0.482599 N\n0.038535 0.771250 0.517401 N\n0.125336 0.881364 0.738439 N\n0.281061 0.049470 0.236867 O\n0.856987 0.735390 0.089943 O\n0.444508 0.258917 0.967942 O\n0.547222 0.379990 0.731124 O\n0.288376 0.651854 0.461699 O\n0.856987 0.764610 0.589943 O\n0.547222 0.120010 0.231124 O\n0.288376 0.848146 0.961699 O\n0.452778 0.620010 0.268876 O\n0.555492 0.741083 0.032058 O\n0.718939 0.549470 0.263133 O\n0.452778 0.879990 0.768876 O\n0.718939 0.950530 0.763133 O\n0.143013 0.264610 0.910057 O\n0.444508 0.241083 0.467942 O\n0.711624 0.151854 0.038301 O\n0.143013 0.235390 0.410057 O\n0.555492 0.758917 0.532058 O\n0.281061 0.450530 0.736867 O\n0.711624 0.348146 0.538301 O\n",
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],
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"formula_full": "Cr4 C28 N8 O20",
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"updated_at": "2021-11-28T01:35:33.468000Z",
"spacegroup": 14
},
{
"id": "mp-557480",
"created_at": "2022-09-04T14:42:06.277045Z",
"structure_string": "Te4 S2 O14\n1.0\n5.000247 0.000000 0.000000\n0.000000 6.945516 0.000000\n0.000000 0.000000 8.796154\nTe S O\n4 2 14\ndirect\n0.173335 0.820865 0.802993 Te\n0.673335 0.179135 0.697007 Te\n0.173335 0.820865 0.197007 Te\n0.673335 0.179135 0.302993 Te\n0.695268 0.510708 0.000000 S\n0.195268 0.489292 0.500000 S\n0.324553 0.058242 0.711154 O\n0.273143 0.932771 0.000000 O\n0.324553 0.058242 0.288846 O\n0.546462 0.557588 0.140421 O\n0.824553 0.941758 0.788846 O\n0.546462 0.557588 0.859579 O\n0.824553 0.941758 0.211154 O\n0.046462 0.442412 0.640421 O\n0.046462 0.442412 0.359579 O\n0.773143 0.067229 0.500000 O\n0.274564 0.694946 0.500000 O\n0.953325 0.635281 0.000000 O\n0.774564 0.305054 0.000000 O\n0.453325 0.364719 0.500000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.3405720290837,
"density_atomic": 0.06546982760915701,
"volume": 305.4842319029213,
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"formula_full": "Te4 S2 O14",
"formula_reduced": "Te2SO7",
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"energy": -122.68267641,
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"spacegroup": 31
},
{
"id": "mp-1095934",
"created_at": "2022-09-04T14:42:06.517645Z",
"structure_string": "Ba2 Zn1 Au1\n1.0\n-6.346188 6.643510 9.407967\n6.346188 -6.643510 9.407967\n6.346188 6.643510 -9.407967\nBa Zn Au\n2 1 1\ndirect\n0.000000 0.255638 0.255638 Ba\n0.000000 0.744362 0.744362 Ba\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Au\n",
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"volume": 1586.59581092239,
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"formula_full": "Ba2 Zn1 Au1",
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"updated_at": "2021-11-28T01:35:32.175000Z",
"spacegroup": 71
},
{
"id": "mp-1101314",
"created_at": "2022-09-04T14:42:06.281564Z",
"structure_string": "Tb6 Ta2 O14\n1.0\n3.771880 -5.300727 0.000000\n3.771880 5.300727 0.000000\n0.000000 0.000000 7.524955\nTb Ta O\n6 2 14\ndirect\n0.465020 0.999814 0.254639 Tb\n0.000186 0.534980 0.245361 Tb\n0.473416 0.473416 0.000000 Tb\n0.526584 0.526584 0.500000 Tb\n0.534980 0.000186 0.754639 Tb\n0.999814 0.465020 0.745361 Tb\n0.002535 0.002535 0.500000 Ta\n0.997465 0.997465 0.000000 Ta\n0.933780 0.066220 0.750000 O\n0.637987 0.362013 0.750000 O\n0.312554 0.058176 0.538088 O\n0.941824 0.687446 0.961912 O\n0.629354 0.370646 0.250000 O\n0.919739 0.674796 0.527660 O\n0.325204 0.080261 0.972340 O\n0.080261 0.325204 0.027660 O\n0.674796 0.919739 0.472340 O\n0.370646 0.629354 0.750000 O\n0.687446 0.941824 0.038088 O\n0.058176 0.312554 0.461912 O\n0.362013 0.637987 0.250000 O\n0.066220 0.933780 0.250000 O\n",
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"density": 8.495413144006033,
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"volume": 300.90347822568395,
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"formula_full": "Tb6 Ta2 O14",
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},
{
"id": "mp-1192405",
"created_at": "2022-09-04T14:42:06.287193Z",
"structure_string": "Hg2 P4 Pd4 O16\n1.0\n0.000000 5.772286 8.045593\n3.541258 0.000000 8.045593\n3.541258 5.772286 0.000000\nHg P Pd O\n2 4 4 16\ndirect\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n0.955375 0.955375 0.544625 P\n0.544625 0.544625 0.955375 P\n0.294625 0.294625 0.705375 P\n0.705375 0.705375 0.294625 P\n0.125000 0.625000 0.125000 Pd\n0.125000 0.125000 0.625000 Pd\n0.125000 0.125000 0.125000 Pd\n0.625000 0.125000 0.125000 Pd\n0.720049 0.077153 0.777557 O\n0.425242 0.777557 0.077153 O\n0.777557 0.425242 0.720049 O\n0.077153 0.720049 0.425242 O\n0.529951 0.172847 0.472443 O\n0.824758 0.472443 0.172847 O\n0.472443 0.824758 0.529951 O\n0.172847 0.529951 0.824758 O\n0.124919 0.897159 0.598694 O\n0.379228 0.598694 0.897159 O\n0.598694 0.379228 0.124919 O\n0.897159 0.124919 0.379228 O\n0.125081 0.352841 0.651306 O\n0.870772 0.651306 0.352841 O\n0.651306 0.870772 0.125081 O\n0.352841 0.125081 0.870772 O\n",
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"elements": [
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],
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"density": 6.092160019467425,
"density_atomic": 0.07904599734120965,
"volume": 328.9224106790442,
"volume_molar": 7.618527139337429,
"formula_full": "Hg2 P4 Pd4 O16",
"formula_reduced": "HgP2(PdO4)2",
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"energy": -167.85199251999998,
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"spacegroup": 70
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{
"id": "mp-1213361",
"created_at": "2022-09-04T14:42:06.287569Z",
"structure_string": "Fe8 Te16 Br4 Cl4 O40\n1.0\n0.000000 -6.692548 0.000000\n-12.860477 0.000000 4.144845\n-0.042544 0.000000 -14.497407\nFe Te Br Cl O\n8 16 4 4 40\ndirect\n0.497481 0.882641 0.520928 Fe\n0.502519 0.117359 0.479072 Fe\n0.997481 0.117359 0.979072 Fe\n0.002519 0.882641 0.020928 Fe\n0.707822 0.935476 0.855882 Fe\n0.292178 0.064524 0.144118 Fe\n0.207822 0.064524 0.644118 Fe\n0.792178 0.935476 0.355882 Fe\n0.192410 0.891257 0.785771 Te\n0.807590 0.108743 0.214229 Te\n0.692410 0.108743 0.714229 Te\n0.307590 0.891257 0.285771 Te\n0.481569 0.802036 0.981328 Te\n0.518431 0.197964 0.018672 Te\n0.981569 0.197964 0.518672 Te\n0.018431 0.802036 0.481328 Te\n0.706258 0.719563 0.640857 Te\n0.293742 0.280437 0.359143 Te\n0.206258 0.280437 0.859143 Te\n0.793742 0.719563 0.140857 Te\n0.965094 0.634822 0.862442 Te\n0.034906 0.365178 0.137558 Te\n0.465094 0.365178 0.637558 Te\n0.534906 0.634822 0.362442 Te\n0.848608 0.385275 0.779889 Br\n0.151392 0.614725 0.220111 Br\n0.348608 0.614725 0.720111 Br\n0.651392 0.385275 0.279889 Br\n0.699498 0.435026 0.549038 Cl\n0.300502 0.564974 0.450962 Cl\n0.199498 0.564974 0.950962 Cl\n0.800502 0.435026 0.049038 Cl\n0.408022 0.768076 0.408948 O\n0.591978 0.231924 0.591052 O\n0.908022 0.231924 0.091052 O\n0.091978 0.768076 0.908948 O\n0.769511 0.788198 0.774103 O\n0.230489 0.211802 0.225897 O\n0.269511 0.211802 0.725897 O\n0.730489 0.788198 0.274103 O\n0.760080 0.663138 0.955558 O\n0.239920 0.336862 0.044442 O\n0.260080 0.336862 0.544442 O\n0.739920 0.663138 0.455558 O\n0.950519 0.786341 0.608573 O\n0.049481 0.213659 0.391427 O\n0.450519 0.213659 0.891427 O\n0.549481 0.786341 0.108573 O\n0.749080 0.986877 0.745922 O\n0.250920 0.013123 0.254078 O\n0.249080 0.013123 0.754078 O\n0.750920 0.986877 0.245922 O\n0.485592 0.961053 0.397765 O\n0.514408 0.038947 0.602235 O\n0.985592 0.038947 0.102235 O\n0.014408 0.961053 0.897765 O\n0.425103 0.899975 0.863118 O\n0.574897 0.100025 0.136882 O\n0.925103 0.100025 0.636882 O\n0.074897 0.899975 0.363118 O\n0.517302 0.815251 0.621617 O\n0.482698 0.184749 0.378383 O\n0.017302 0.184749 0.878383 O\n0.982698 0.815251 0.121617 O\n0.713474 0.886199 0.979859 O\n0.286526 0.113801 0.020141 O\n0.213474 0.113801 0.520141 O\n0.786526 0.886199 0.479859 O\n0.199664 0.911716 0.552012 O\n0.800336 0.088284 0.447988 O\n0.699664 0.088284 0.947988 O\n0.300336 0.911716 0.052012 O\n",
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"volume": 1248.9626891598848,
"volume_molar": 10.446429330706879,
"formula_full": "Fe8 Te16 Br4 Cl4 O40",
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:42:06.291531Z",
"structure_string": "Al8 H24 O24\n1.0\n5.112729 0.000000 0.000000\n0.000000 8.750638 0.000000\n0.000000 8.406868 9.688554\nAl H O\n8 24 24\ndirect\n0.475253 0.337182 0.497760 Al\n0.975253 0.662818 0.002240 Al\n0.524747 0.662818 0.502240 Al\n0.024747 0.337182 0.997760 Al\n0.966875 0.169459 0.498166 Al\n0.466875 0.830541 0.001834 Al\n0.033125 0.830541 0.501834 Al\n0.533125 0.169459 0.998166 Al\n0.339646 0.017937 0.294000 H\n0.839646 0.982063 0.206000 H\n0.660354 0.982063 0.706000 H\n0.160354 0.017937 0.794000 H\n0.775939 0.503229 0.291572 H\n0.275939 0.496771 0.208428 H\n0.224061 0.496771 0.708428 H\n0.724061 0.503229 0.791572 H\n0.318710 0.935234 0.611643 H\n0.818710 0.064766 0.888357 H\n0.386598 0.708466 0.293355 H\n0.886598 0.291534 0.206645 H\n0.613402 0.291534 0.706645 H\n0.113402 0.708466 0.793355 H\n0.944544 0.679529 0.397863 H\n0.444544 0.320471 0.102137 H\n0.055456 0.320471 0.602137 H\n0.555456 0.679529 0.897863 H\n0.358946 0.205872 0.375571 H\n0.858946 0.794128 0.124429 H\n0.641054 0.794128 0.624429 H\n0.141054 0.205872 0.875571 H\n0.681290 0.064766 0.388357 H\n0.181290 0.935234 0.111643 H\n0.719521 0.407899 0.893664 O\n0.219521 0.592101 0.606336 O\n0.280479 0.592101 0.106336 O\n0.780479 0.407899 0.393664 O\n0.144948 0.930833 0.895739 O\n0.644948 0.069167 0.604261 O\n0.855052 0.069167 0.104261 O\n0.355052 0.930833 0.395739 O\n0.133674 0.909032 0.607451 O\n0.633674 0.090968 0.892549 O\n0.367025 0.609135 0.394750 O\n0.867025 0.390865 0.105250 O\n0.632975 0.390865 0.605250 O\n0.132975 0.609135 0.894750 O\n0.846884 0.778020 0.395779 O\n0.346884 0.221980 0.104221 O\n0.153116 0.221980 0.604221 O\n0.653116 0.778020 0.895779 O\n0.279628 0.295334 0.387187 O\n0.779628 0.704666 0.112813 O\n0.720372 0.704666 0.612813 O\n0.220372 0.295334 0.887187 O\n0.866326 0.090968 0.392549 O\n0.366326 0.909032 0.107451 O\n",
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{
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"structure_string": "Y2 Ga3 Ni1\n1.0\n2.138628 -3.704213 0.000000\n2.138628 3.704213 0.000000\n0.000000 0.000000 7.544618\nY Ga Ni\n2 3 1\ndirect\n0.333333 0.666667 0.771403 Y\n0.333333 0.666667 0.237365 Y\n0.666667 0.333333 0.013034 Ga\n0.666667 0.333333 0.461331 Ga\n0.000000 0.000000 0.543616 Ga\n0.000000 0.000000 0.973251 Ni\n",
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