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{
"id": "mp-754784",
"created_at": "2022-09-04T14:48:28.243753Z",
"structure_string": "Li4 Mn6 Co2 O16\n1.0\n2.918646 -5.055243 0.000000\n2.918646 5.055243 0.000000\n0.000000 0.000000 9.649648\nLi Mn Co O\n4 6 2 16\ndirect\n0.333333 0.666667 0.886196 Li\n0.000000 0.000000 0.998136 Li\n0.000000 0.000000 0.498136 Li\n0.666667 0.333333 0.386196 Li\n0.168817 0.831183 0.215231 Mn\n0.168817 0.337634 0.215231 Mn\n0.662366 0.831183 0.215231 Mn\n0.337634 0.168817 0.715231 Mn\n0.831183 0.662366 0.715231 Mn\n0.831183 0.168817 0.715231 Mn\n0.333333 0.666667 0.493514 Co\n0.666667 0.333333 0.993514 Co\n0.158890 0.841110 0.606413 O\n0.035196 0.517598 0.330217 O\n0.333333 0.666667 0.108960 O\n0.000000 0.000000 0.311511 O\n0.000000 0.000000 0.811511 O\n0.158890 0.317781 0.606413 O\n0.482402 0.964804 0.330217 O\n0.482402 0.517598 0.330217 O\n0.317781 0.158890 0.106413 O\n0.682219 0.841110 0.606413 O\n0.517598 0.482402 0.830217 O\n0.517598 0.035196 0.830217 O\n0.666667 0.333333 0.608960 O\n0.841110 0.682219 0.106413 O\n0.964804 0.482402 0.830217 O\n0.841110 0.158890 0.106413 O\n",
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"volume_molar": 6.124318911438007,
"formula_full": "Li4 Mn6 Co2 O16",
"formula_reduced": "Li2Mn3CoO8",
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{
"id": "mp-1195966",
"created_at": "2022-09-04T14:44:13.755348Z",
"structure_string": "Zn8 As8 O40\n1.0\n6.539914 0.000000 0.000000\n-0.502977 7.491409 0.000000\n-0.258747 -0.162528 16.007577\nZn As O\n8 8 40\ndirect\n0.621491 0.898138 0.930732 Zn\n0.378509 0.101862 0.069268 Zn\n0.627602 0.853564 0.551697 Zn\n0.372398 0.146436 0.448303 Zn\n0.874068 0.600045 0.430370 Zn\n0.125932 0.399955 0.569630 Zn\n0.876490 0.648086 0.052059 Zn\n0.123510 0.351914 0.947941 Zn\n0.116820 0.913358 0.890931 As\n0.883180 0.086642 0.109069 As\n0.127211 0.842768 0.593472 As\n0.872789 0.157232 0.406528 As\n0.374899 0.583968 0.390654 As\n0.625101 0.416032 0.609346 As\n0.379939 0.659287 0.093580 As\n0.620061 0.340713 0.906420 As\n0.326220 0.937604 0.959047 O\n0.673780 0.062396 0.040953 O\n0.907709 0.815302 0.941984 O\n0.092291 0.184698 0.058016 O\n0.523270 0.767178 0.824759 O\n0.476730 0.232822 0.175241 O\n0.588304 0.683615 0.441767 O\n0.411696 0.316385 0.558233 O\n0.339467 0.929911 0.541013 O\n0.660533 0.070089 0.458987 O\n0.565963 0.632558 0.634798 O\n0.434037 0.367442 0.365202 O\n0.719634 0.990314 0.660365 O\n0.280366 0.009686 0.339635 O\n0.921011 0.812287 0.524006 O\n0.078989 0.187713 0.475994 O\n0.961957 0.724230 0.323465 O\n0.038043 0.275770 0.676535 O\n0.580614 0.687706 0.024138 O\n0.419386 0.312294 0.975862 O\n0.793575 0.516128 0.161136 O\n0.206425 0.483872 0.838864 O\n0.945767 0.871304 0.134485 O\n0.054233 0.128696 0.865515 O\n0.187995 0.778094 0.809124 O\n0.812005 0.221906 0.190876 O\n0.048232 0.981206 0.673390 O\n0.951768 0.018794 0.326610 O\n0.190611 0.639163 0.634995 O\n0.809389 0.360837 0.365005 O\n0.170924 0.561728 0.458877 O\n0.829076 0.438272 0.541123 O\n0.296761 0.716646 0.308988 O\n0.703239 0.283354 0.691012 O\n0.321094 0.865239 0.135333 O\n0.678906 0.134761 0.864667 O\n0.163473 0.570245 0.041532 O\n0.836527 0.429755 0.958468 O\n0.465072 0.525625 0.173991 O\n0.534928 0.474375 0.826009 O\n",
"nsites": 56,
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"elements": [
"Zn",
"As",
"O"
],
"chemical_system": "As-O-Zn",
"density": 3.7320447522490063,
"density_atomic": 0.07140471361690855,
"volume": 784.2619508348433,
"volume_molar": 8.433814036856475,
"formula_full": "Zn8 As8 O40",
"formula_reduced": "ZnAsO5",
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"updated_at": "2021-11-28T01:36:30.799000Z",
"spacegroup": 2
},
{
"id": "mp-1201950",
"created_at": "2022-09-04T14:40:27.651533Z",
"structure_string": "Na6 Sm2 Mn6 As6 O30\n1.0\n5.637849 -9.765042 0.000000\n5.637849 9.765042 0.000000\n0.000000 0.000000 6.126456\nNa Sm Mn As O\n6 2 6 6 30\ndirect\n0.839939 0.729927 0.750000 Na\n0.889988 0.160061 0.750000 Na\n0.270073 0.110012 0.750000 Na\n0.160061 0.270073 0.250000 Na\n0.110012 0.839939 0.250000 Na\n0.729927 0.889988 0.250000 Na\n0.333333 0.666667 0.250000 Sm\n0.666667 0.333333 0.750000 Sm\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.213813 0.399526 0.750000 As\n0.185714 0.786187 0.750000 As\n0.600474 0.814286 0.750000 As\n0.786187 0.600474 0.250000 As\n0.814286 0.213813 0.250000 As\n0.399526 0.185714 0.250000 As\n0.524326 0.613769 0.250000 O\n0.089443 0.475674 0.250000 O\n0.386231 0.910557 0.250000 O\n0.475674 0.386231 0.750000 O\n0.910557 0.524326 0.750000 O\n0.613769 0.089443 0.750000 O\n0.308282 0.482272 0.517745 O\n0.173990 0.691718 0.517745 O\n0.517728 0.826010 0.517745 O\n0.691718 0.517728 0.017745 O\n0.826010 0.308282 0.017745 O\n0.482272 0.173990 0.017745 O\n0.691718 0.517728 0.482255 O\n0.826010 0.308282 0.482255 O\n0.482272 0.173990 0.482255 O\n0.308282 0.482272 0.982255 O\n0.173990 0.691718 0.982255 O\n0.517728 0.826010 0.982255 O\n0.073195 0.421958 0.750000 O\n0.348763 0.926805 0.750000 O\n0.578042 0.651237 0.750000 O\n0.926805 0.578042 0.250000 O\n0.651237 0.073195 0.250000 O\n0.421958 0.348763 0.250000 O\n0.149960 0.228417 0.750000 O\n0.078457 0.850040 0.750000 O\n0.771583 0.921543 0.750000 O\n0.850040 0.771583 0.250000 O\n0.921543 0.149960 0.250000 O\n0.228417 0.078457 0.250000 O\n",
"nsites": 50,
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"elements": [
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"Sm",
"Mn",
"As",
"O"
],
"chemical_system": "As-Mn-Na-O-Sm",
"density": 4.179346408603353,
"density_atomic": 0.07412131822000978,
"volume": 674.5697621241443,
"volume_molar": 8.124708119902627,
"formula_full": "Na6 Sm2 Mn6 As6 O30",
"formula_reduced": "Na3SmMn3(AsO5)3",
"formula_anonymous": "AB3C3D3E15",
"energy": -358.70636534,
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"updated_at": "2021-11-28T01:34:58.468000Z",
"spacegroup": 176
},
{
"id": "mp-763186",
"created_at": "2022-09-04T14:40:19.859920Z",
"structure_string": "Li4 Mn6 Sb2 O16\n1.0\n6.029579 0.000004 0.000026\n-3.014786 5.221780 -0.000053\n0.000045 -0.000077 9.803132\nLi Mn Sb O\n4 6 2 16\ndirect\n0.333325 0.666678 0.904884 Li\n0.000004 0.999999 0.986165 Li\n0.999995 0.999996 0.486163 Li\n0.666677 0.333354 0.404884 Li\n0.160490 0.821680 0.213285 Mn\n0.178340 0.338825 0.213276 Mn\n0.661198 0.839539 0.213273 Mn\n0.338818 0.178354 0.713278 Mn\n0.839517 0.661198 0.713282 Mn\n0.821662 0.160485 0.713272 Mn\n0.333336 0.666675 0.485133 Sb\n0.666663 0.333342 0.985138 Sb\n0.142780 0.807330 0.591150 O\n0.036550 0.479117 0.350090 O\n0.333341 0.666684 0.118102 O\n0.000003 0.000021 0.296091 O\n0.999992 0.000014 0.796090 O\n0.192665 0.335462 0.591143 O\n0.442558 0.963470 0.350096 O\n0.520909 0.557462 0.350086 O\n0.335453 0.192674 0.091144 O\n0.664542 0.857222 0.591147 O\n0.557437 0.520909 0.850097 O\n0.479087 0.036550 0.850088 O\n0.666657 0.333341 0.618102 O\n0.857219 0.664553 0.091152 O\n0.963449 0.442570 0.850089 O\n0.807336 0.142797 0.091140 O\n",
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"elements": [
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],
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"formula_full": "Li4 Mn6 Sb2 O16",
"formula_reduced": "Li2Mn3SbO8",
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{
"id": "mp-734426",
"created_at": "2022-09-04T14:42:24.636902Z",
"structure_string": "Sr8 As8 O40\n1.0\n7.139923 0.000000 0.000000\n0.000000 9.327053 0.000000\n0.000000 0.000000 13.158093\nSr As O\n8 8 40\ndirect\n0.372871 0.823262 0.925931 Sr\n0.872871 0.676738 0.074069 Sr\n0.627129 0.323262 0.574069 Sr\n0.127129 0.176738 0.425931 Sr\n0.627129 0.176738 0.074069 Sr\n0.127129 0.323262 0.925931 Sr\n0.372871 0.676738 0.425931 Sr\n0.872871 0.823262 0.574069 Sr\n0.363283 0.942311 0.627816 As\n0.863283 0.557689 0.372184 As\n0.636717 0.442311 0.872184 As\n0.136717 0.057689 0.127816 As\n0.636717 0.057689 0.372184 As\n0.136717 0.442311 0.627816 As\n0.363283 0.557689 0.127816 As\n0.863283 0.942311 0.872184 As\n0.172996 0.961209 0.549862 O\n0.672996 0.538791 0.450138 O\n0.827004 0.461209 0.950138 O\n0.327004 0.038791 0.049862 O\n0.827004 0.038791 0.450138 O\n0.327004 0.461209 0.549862 O\n0.172996 0.538791 0.049862 O\n0.672996 0.961209 0.950138 O\n0.518522 0.832045 0.568974 O\n0.018522 0.667955 0.431026 O\n0.481478 0.332045 0.931026 O\n0.981478 0.167955 0.068974 O\n0.481478 0.167955 0.431026 O\n0.981478 0.332045 0.568974 O\n0.518522 0.667955 0.068974 O\n0.018522 0.832045 0.931026 O\n0.457418 0.110319 0.658556 O\n0.957418 0.389681 0.341444 O\n0.542582 0.610319 0.841444 O\n0.042582 0.889681 0.158556 O\n0.542582 0.889681 0.341444 O\n0.042582 0.610319 0.658556 O\n0.457418 0.389681 0.158556 O\n0.957418 0.110319 0.841444 O\n0.287123 0.876683 0.744716 O\n0.787123 0.623317 0.255284 O\n0.712877 0.376683 0.755284 O\n0.212877 0.123317 0.244716 O\n0.712877 0.123317 0.255284 O\n0.212877 0.376683 0.744716 O\n0.287123 0.623317 0.244716 O\n0.787123 0.876683 0.755284 O\n0.319709 0.086184 0.802670 O\n0.819709 0.413816 0.197330 O\n0.680291 0.586184 0.697330 O\n0.180291 0.913816 0.302670 O\n0.680291 0.913816 0.197330 O\n0.180291 0.586184 0.802670 O\n0.319709 0.413816 0.302670 O\n0.819709 0.086184 0.697330 O\n",
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"elements": [
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"formula_full": "Sr8 As8 O40",
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"spacegroup": 61
},
{
"id": "mp-558202",
"created_at": "2022-09-04T14:43:51.530870Z",
"structure_string": "Fe4 Cu6 Se12 O36\n1.0\n7.699037 0.000000 -0.754964\n0.000000 8.387313 0.000000\n-0.088356 0.000000 12.642125\nFe Cu Se O\n4 6 12 36\ndirect\n0.865149 0.994824 0.175808 Fe\n0.365149 0.505176 0.175808 Fe\n0.634851 0.494824 0.824192 Fe\n0.134851 0.005176 0.824192 Fe\n0.633294 0.372953 0.381448 Cu\n0.866706 0.872953 0.618552 Cu\n0.133294 0.127047 0.381448 Cu\n0.500000 0.000000 0.500000 Cu\n0.366706 0.627047 0.618552 Cu\n0.000000 0.500000 0.500000 Cu\n0.191090 0.190915 0.606463 Se\n0.691090 0.309085 0.606463 Se\n0.135560 0.801413 0.043804 Se\n0.364440 0.301413 0.956196 Se\n0.444396 0.100186 0.216987 Se\n0.864440 0.198587 0.956196 Se\n0.308910 0.690915 0.393537 Se\n0.808910 0.809085 0.393537 Se\n0.635560 0.698587 0.043804 Se\n0.944396 0.399814 0.216987 Se\n0.055604 0.600186 0.783013 Se\n0.555604 0.899814 0.783013 Se\n0.450422 0.768809 0.502560 O\n0.549578 0.231191 0.497440 O\n0.960452 0.903036 0.326531 O\n0.306539 0.730017 0.130021 O\n0.250253 0.041535 0.515791 O\n0.157481 0.532466 0.676726 O\n0.589371 0.527832 0.112925 O\n0.410629 0.472168 0.887075 O\n0.049578 0.268809 0.497440 O\n0.089371 0.972168 0.112925 O\n0.193461 0.230017 0.869980 O\n0.487476 0.302675 0.254091 O\n0.012524 0.802675 0.745909 O\n0.855714 0.515478 0.747416 O\n0.251800 0.884090 0.945573 O\n0.750253 0.458465 0.515791 O\n0.806539 0.769983 0.130021 O\n0.248200 0.384090 0.054427 O\n0.657481 0.967534 0.676726 O\n0.249747 0.541535 0.484209 O\n0.748200 0.115910 0.054427 O\n0.950422 0.731191 0.502560 O\n0.144286 0.484522 0.252584 O\n0.842519 0.467534 0.323274 O\n0.342519 0.032466 0.323274 O\n0.693461 0.269983 0.869980 O\n0.749747 0.958465 0.484209 O\n0.039548 0.096964 0.673469 O\n0.751800 0.615910 0.945573 O\n0.512524 0.697325 0.745909 O\n0.987476 0.197325 0.254091 O\n0.460452 0.596964 0.326531 O\n0.910629 0.027832 0.887075 O\n0.644286 0.015478 0.252584 O\n0.539548 0.403036 0.673469 O\n0.355714 0.984522 0.747416 O\n",
"nsites": 58,
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],
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"volume": 815.79604611239,
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"formula_full": "Fe4 Cu6 Se12 O36",
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},
{
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