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{
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{
"id": "mp-557873",
"created_at": "2022-09-04T14:40:15.813023Z",
"structure_string": "Si4 O8\n1.0\n4.874642 -0.758159 0.078986\n-1.329407 6.432385 -2.909550\n0.514067 -1.019390 6.910833\nSi O\n4 8\ndirect\n0.896254 0.422597 0.949073 Si\n0.044486 0.959175 0.200835 Si\n0.310021 0.136324 0.889097 Si\n0.556556 0.130204 0.503097 Si\n0.390478 0.982128 0.622861 O\n0.027386 0.700840 0.135047 O\n0.110161 0.970037 0.972996 O\n0.306179 0.162041 0.400097 O\n0.145722 0.305679 0.903338 O\n0.620825 0.300472 0.044524 O\n0.738746 0.999258 0.291902 O\n0.776233 0.376747 0.710386 O\n",
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{
"id": "mp-1520734",
"created_at": "2022-09-04T14:40:15.814426Z",
"structure_string": "Ba1 Eu1 Zr2 O6\n1.0\n4.223415 0.000000 0.000000\n0.000000 4.223415 0.000000\n-0.000000 0.000000 8.446596\nBa Eu Zr O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Eu\n-0.000000 0.000000 0.753613 Zr\n0.000000 -0.000000 0.246387 Zr\n-0.000000 0.500000 0.757548 O\n0.000000 0.500000 0.242452 O\n0.500000 0.000000 0.757548 O\n0.500000 -0.000000 0.242452 O\n-0.000000 0.000000 -0.000000 O\n-0.000000 0.000000 0.500000 O\n",
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"Zr",
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"volume": 150.66391157037262,
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"formula_full": "Ba1 Eu1 Zr2 O6",
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"updated_at": "2021-11-28T01:34:59.572000Z",
"spacegroup": 123
},
{
"id": "mp-1093603",
"created_at": "2022-09-04T14:40:15.814535Z",
"structure_string": "Ba2 Zn1 In1\n1.0\n-6.703487 7.025847 9.288618\n6.703487 -7.025847 9.288618\n6.703487 7.025847 -9.288618\nBa Zn In\n2 1 1\ndirect\n0.740505 0.000000 0.740505 Ba\n0.259495 0.000000 0.259495 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 In\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ba-In-Zn",
"density": 0.43165456785755274,
"density_atomic": 0.002285858998932451,
"volume": 1749.8892109566218,
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"formula_full": "Ba2 Zn1 In1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:54.327000Z",
"spacegroup": 71
},
{
"id": "mp-1176816",
"created_at": "2022-09-04T14:40:15.819593Z",
"structure_string": "Li32 Ni4 O16 F8\n1.0\n5.468292 -0.029715 -0.042131\n-0.020629 -3.188591 5.164992\n0.144735 -12.714790 -10.301399\nLi Ni O F\n32 4 16 8\ndirect\n0.180310 0.401288 0.531669 Li\n0.680504 0.901113 0.781818 Li\n0.180548 0.401016 0.031751 Li\n0.680310 0.900990 0.281691 Li\n0.819528 0.599113 0.468234 Li\n0.319704 0.098802 0.718291 Li\n0.819776 0.599020 0.968356 Li\n0.319604 0.098901 0.218266 Li\n0.326623 0.430369 0.391416 Li\n0.826484 0.930226 0.641367 Li\n0.326793 0.430523 0.891401 Li\n0.826770 0.930304 0.141303 Li\n0.673263 0.569604 0.608540 Li\n0.173451 0.069775 0.858671 Li\n0.673299 0.569410 0.108643 Li\n0.173160 0.069532 0.358699 Li\n0.355418 0.766429 0.565234 Li\n0.855502 0.266280 0.815290 Li\n0.355483 0.766298 0.065250 Li\n0.855475 0.266205 0.315310 Li\n0.644481 0.233637 0.434739 Li\n0.144392 0.733723 0.684698 Li\n0.644572 0.233756 0.934778 Li\n0.144553 0.733687 0.184740 Li\n0.450981 0.146593 0.571526 Li\n0.951209 0.646325 0.821506 Li\n0.451208 0.146177 0.071547 Li\n0.951050 0.646577 0.321589 Li\n0.548852 0.853565 0.428411 Li\n0.049076 0.353183 0.678397 Li\n0.549082 0.853461 0.928466 Li\n0.048820 0.353470 0.178464 Li\n0.999928 0.000087 0.500157 Ni\n0.499984 0.500107 0.749938 Ni\n0.000067 0.000001 0.999820 Ni\n0.499891 0.499926 0.250040 Ni\n0.317162 0.158042 0.460843 O\n0.817027 0.657865 0.710741 O\n0.317525 0.157666 0.960801 O\n0.817064 0.657827 0.210699 O\n0.682528 0.842359 0.539195 O\n0.183005 0.342195 0.789280 O\n0.682738 0.842151 0.039152 O\n0.182937 0.342180 0.289286 O\n0.343247 0.497788 0.630711 O\n0.843654 0.997881 0.880824 O\n0.343342 0.497576 0.130746 O\n0.843317 0.997556 0.380780 O\n0.656551 0.502481 0.369266 O\n0.156361 0.002170 0.619211 O\n0.656813 0.502511 0.869315 O\n0.156467 0.002132 0.119119 O\n0.167281 0.656670 0.466185 F\n0.668538 0.155299 0.716485 F\n0.167687 0.656264 0.966357 F\n0.668333 0.155464 0.216450 F\n0.832332 0.343743 0.533637 F\n0.331597 0.844667 0.783562 F\n0.832734 0.343457 0.033780 F\n0.331611 0.844583 0.283560 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 2.6660199682044228,
"density_atomic": 0.1113827970560857,
"volume": 538.6828270238859,
"volume_molar": 5.406706348887622,
"formula_full": "Li32 Ni4 O16 F8",
"formula_reduced": "Li8Ni(O2F)2",
"formula_anonymous": "AB2C4D8",
"energy": -308.64728800999995,
"energy_per_atom": -5.144121466833332,
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"total_magnetization": 8.15e-05,
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"updated_at": "2021-11-28T01:34:54.576000Z",
"spacegroup": 2
},
{
"id": "mp-740718",
"created_at": "2022-09-04T14:40:15.821437Z",
"structure_string": "Al8 H48 N16 Cl24\n1.0\n6.586838 0.000000 0.000000\n0.000000 11.505036 0.000000\n0.000000 0.000000 18.326803\nAl H N Cl\n8 48 16 24\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.054905 0.760174 0.250000 Al\n0.445095 0.260174 0.250000 Al\n0.945095 0.239826 0.750000 Al\n0.554905 0.739826 0.750000 Al\n0.794977 0.581768 0.387560 H\n0.705023 0.081768 0.112440 H\n0.205023 0.418232 0.887560 H\n0.294977 0.918232 0.612440 H\n0.205023 0.418232 0.612440 H\n0.294977 0.918232 0.887560 H\n0.794977 0.581768 0.112440 H\n0.705023 0.081768 0.387560 H\n0.827902 0.688309 0.445088 H\n0.672098 0.188309 0.054912 H\n0.172098 0.311691 0.945088 H\n0.327902 0.811691 0.554912 H\n0.172098 0.311691 0.554912 H\n0.327902 0.811691 0.945088 H\n0.827902 0.688309 0.054912 H\n0.672098 0.188309 0.445088 H\n0.649124 0.590615 0.459993 H\n0.850876 0.090615 0.040007 H\n0.350876 0.409385 0.959993 H\n0.149124 0.909385 0.540007 H\n0.350876 0.409385 0.540007 H\n0.149124 0.909385 0.959993 H\n0.649124 0.590615 0.040007 H\n0.850876 0.090615 0.459993 H\n0.854391 0.545984 0.626425 H\n0.645609 0.045984 0.873575 H\n0.145609 0.454016 0.126425 H\n0.354391 0.954016 0.373575 H\n0.145609 0.454016 0.373575 H\n0.354391 0.954016 0.126425 H\n0.854391 0.545984 0.873575 H\n0.645609 0.045984 0.626425 H\n0.869312 0.670339 0.582863 H\n0.630688 0.170339 0.917137 H\n0.130688 0.329661 0.082863 H\n0.369312 0.829661 0.417137 H\n0.130688 0.329661 0.417137 H\n0.369312 0.829661 0.082863 H\n0.869312 0.670339 0.917137 H\n0.630688 0.170339 0.582863 H\n0.072964 0.614201 0.620168 H\n0.427036 0.114201 0.879832 H\n0.927036 0.385799 0.120168 H\n0.572964 0.885799 0.379832 H\n0.927036 0.385799 0.379832 H\n0.572964 0.885799 0.120168 H\n0.072964 0.614201 0.879832 H\n0.427036 0.114201 0.620168 H\n0.297043 0.899135 0.557438 N\n0.202957 0.399135 0.942562 N\n0.702957 0.100865 0.057438 N\n0.797043 0.600865 0.442562 N\n0.702957 0.100865 0.442562 N\n0.797043 0.600865 0.057438 N\n0.297043 0.899135 0.942562 N\n0.202957 0.399135 0.557438 N\n0.943506 0.593023 0.591484 N\n0.556494 0.093023 0.908516 N\n0.056494 0.406977 0.091484 N\n0.443506 0.906977 0.408516 N\n0.056494 0.406977 0.408516 N\n0.443506 0.906977 0.091484 N\n0.943506 0.593023 0.908516 N\n0.556494 0.093023 0.591484 N\n0.266035 0.626227 0.468205 Cl\n0.233965 0.126227 0.031795 Cl\n0.733965 0.373773 0.968205 Cl\n0.766035 0.873773 0.531795 Cl\n0.733965 0.373773 0.531795 Cl\n0.766035 0.873773 0.968205 Cl\n0.266035 0.626227 0.031795 Cl\n0.233965 0.126227 0.468205 Cl\n0.951734 0.854677 0.345426 Cl\n0.548266 0.354677 0.154574 Cl\n0.048266 0.145323 0.845426 Cl\n0.451734 0.645323 0.654574 Cl\n0.048266 0.145323 0.654574 Cl\n0.451734 0.645323 0.845426 Cl\n0.951734 0.854677 0.154574 Cl\n0.548266 0.354677 0.345426 Cl\n0.921528 0.587545 0.250000 Cl\n0.578472 0.087545 0.250000 Cl\n0.078472 0.412455 0.750000 Cl\n0.421528 0.912455 0.750000 Cl\n0.120305 0.246080 0.250000 Cl\n0.379695 0.746080 0.250000 Cl\n0.879695 0.753920 0.750000 Cl\n0.620305 0.253920 0.750000 Cl\n",
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"volume": 1388.838271994173,
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"formula_full": "Al8 H48 N16 Cl24",
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"spacegroup": 62
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{
"id": "mp-778800",
"created_at": "2022-09-04T14:40:15.829441Z",
"structure_string": "Li6 Mn6 F18\n1.0\n6.578328 0.000000 0.000000\n-1.048399 6.681641 0.000000\n-2.707739 -0.514142 8.490282\nLi Mn F\n6 6 18\ndirect\n0.652214 0.560976 0.262361 Li\n0.778250 0.696220 0.982138 Li\n0.976795 0.102398 0.699935 Li\n0.023205 0.897602 0.300065 Li\n0.221750 0.303780 0.017862 Li\n0.347786 0.439024 0.737639 Li\n0.788218 0.638116 0.593504 Mn\n0.579435 0.072750 0.335200 Mn\n0.272617 0.799564 0.998296 Mn\n0.727383 0.200436 0.001704 Mn\n0.420565 0.927250 0.664800 Mn\n0.211782 0.361884 0.406496 Mn\n0.168854 0.414959 0.186229 F\n0.504281 0.778880 0.233935 F\n0.704330 0.952256 0.570575 F\n0.585655 0.381269 0.416237 F\n0.420168 0.119119 0.087452 F\n0.708814 0.474627 0.090446 F\n0.956279 0.164410 0.894410 F\n0.139347 0.880256 0.738240 F\n0.921529 0.690353 0.414609 F\n0.078471 0.309647 0.585391 F\n0.860653 0.119744 0.261760 F\n0.043721 0.835590 0.105590 F\n0.291186 0.525373 0.909554 F\n0.579832 0.880881 0.912548 F\n0.414345 0.618731 0.583763 F\n0.295670 0.047744 0.429425 F\n0.495719 0.221120 0.766065 F\n0.831146 0.585041 0.813771 F\n",
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"volume": 373.182076422699,
"volume_molar": 7.4911833110885695,
"formula_full": "Li6 Mn6 F18",
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{
"id": "mp-1186961",
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"structure_string": "Sc2 Tl1 Hg1\n1.0\n0.000000 3.572058 3.572058\n3.572058 0.000000 3.572058\n3.572058 3.572058 0.000000\nSc Tl Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n",
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{
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"structure_string": "Te8 N4 O28\n1.0\n4.539933 0.000000 0.000000\n0.000000 9.078886 0.000000\n0.000000 0.000000 15.761577\nTe N O\n8 4 28\ndirect\n0.973913 0.578907 0.174496 Te\n0.526087 0.921093 0.674496 Te\n0.026087 0.078907 0.825504 Te\n0.473913 0.421093 0.325504 Te\n0.026087 0.421093 0.825504 Te\n0.473913 0.078907 0.325504 Te\n0.973913 0.921093 0.174496 Te\n0.526087 0.578907 0.674496 Te\n0.289311 0.750000 0.443627 N\n0.210689 0.750000 0.943627 N\n0.710689 0.250000 0.556373 N\n0.789311 0.250000 0.056373 N\n0.578440 0.541278 0.211732 O\n0.921560 0.958722 0.711732 O\n0.421560 0.041278 0.788268 O\n0.078440 0.458722 0.288268 O\n0.421560 0.458722 0.788268 O\n0.078440 0.041278 0.288268 O\n0.578440 0.958722 0.211732 O\n0.921560 0.541278 0.711732 O\n0.065062 0.750000 0.247592 O\n0.434938 0.750000 0.747592 O\n0.934938 0.250000 0.752408 O\n0.565062 0.250000 0.252408 O\n0.838276 0.750000 0.101035 O\n0.661724 0.750000 0.601035 O\n0.161724 0.250000 0.898965 O\n0.338276 0.250000 0.398965 O\n0.490817 0.750000 0.388025 O\n0.009183 0.750000 0.888025 O\n0.509183 0.250000 0.611975 O\n0.990817 0.250000 0.111975 O\n0.191686 0.629420 0.470514 O\n0.308314 0.870580 0.970514 O\n0.808314 0.129420 0.529486 O\n0.691686 0.370580 0.029486 O\n0.808314 0.370580 0.529486 O\n0.691686 0.129420 0.029486 O\n0.191686 0.870580 0.470514 O\n0.308314 0.629420 0.970514 O\n",
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