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{
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{
"id": "mp-1041405",
"created_at": "2022-09-04T14:40:34.276275Z",
"structure_string": "Mn8 Zn4 Cu8 O32\n1.0\n6.403259 0.000000 -0.056772\n0.000000 8.304935 0.000000\n-0.011735 0.000000 11.883688\nMn Zn Cu O\n8 4 8 32\ndirect\n0.099053 0.461045 0.845198 Mn\n0.099053 0.038955 0.345198 Mn\n0.611639 0.090939 0.131603 Mn\n0.900947 0.961045 0.654802 Mn\n0.388361 0.909061 0.868397 Mn\n0.388361 0.590939 0.368397 Mn\n0.611639 0.409061 0.631603 Mn\n0.900947 0.538955 0.154802 Mn\n0.110344 0.167110 0.050098 Zn\n0.889656 0.832890 0.949902 Zn\n0.889656 0.667110 0.449902 Zn\n0.110344 0.332890 0.550098 Zn\n0.761903 0.175405 0.864869 Cu\n0.387685 0.053337 0.631709 Cu\n0.612315 0.946663 0.368291 Cu\n0.238097 0.824595 0.135131 Cu\n0.761903 0.324595 0.364869 Cu\n0.387685 0.446663 0.131709 Cu\n0.238097 0.675405 0.635131 Cu\n0.612315 0.553337 0.868291 Cu\n0.034491 0.231376 0.393723 O\n0.670812 0.014345 0.590632 O\n0.188842 0.579093 0.470513 O\n0.811158 0.079093 0.029487 O\n0.034491 0.268624 0.893723 O\n0.965509 0.768624 0.606277 O\n0.089539 0.101296 0.616175 O\n0.515885 0.899408 0.139215 O\n0.515885 0.600592 0.639215 O\n0.320669 0.867509 0.728524 O\n0.679331 0.367509 0.771476 O\n0.484115 0.100592 0.860785 O\n0.910461 0.898704 0.383825 O\n0.875630 0.533301 0.297827 O\n0.414862 0.280776 0.584945 O\n0.414862 0.219224 0.084945 O\n0.124370 0.033301 0.202173 O\n0.484115 0.399408 0.360785 O\n0.124370 0.466699 0.702173 O\n0.811158 0.420907 0.529487 O\n0.670812 0.485655 0.090632 O\n0.679331 0.132492 0.271476 O\n0.965509 0.731376 0.106277 O\n0.089539 0.398704 0.116175 O\n0.188842 0.920907 0.970513 O\n0.585138 0.780776 0.915055 O\n0.329187 0.985655 0.409368 O\n0.329187 0.514345 0.909368 O\n0.910461 0.601296 0.883825 O\n0.585138 0.719224 0.415055 O\n0.320669 0.632491 0.228524 O\n0.875630 0.966699 0.797827 O\n",
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"elements": [
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"Zn",
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"O"
],
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"formula_full": "Mn8 Zn4 Cu8 O32",
"formula_reduced": "Mn2Zn(CuO4)2",
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"energy": -333.11037393000004,
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"updated_at": "2021-11-28T01:34:59.371000Z",
"spacegroup": 14
},
{
"id": "mp-1041401",
"created_at": "2022-09-04T14:39:15.433027Z",
"structure_string": "Mg4 Cu8 W8 O32\n1.0\n8.658390 0.000000 0.000000\n0.000000 6.676839 0.000000\n0.000000 0.446076 12.678522\nMg Cu W O\n4 8 8 32\ndirect\n0.838101 0.889949 0.052594 Mg\n0.161899 0.110051 0.947406 Mg\n0.338101 0.110051 0.447406 Mg\n0.661899 0.889949 0.552594 Mg\n0.814975 0.230122 0.866518 Cu\n0.948039 0.624395 0.617554 Cu\n0.051961 0.375605 0.382446 Cu\n0.185025 0.769878 0.133482 Cu\n0.685025 0.230122 0.366518 Cu\n0.551961 0.624395 0.117554 Cu\n0.314975 0.769878 0.633482 Cu\n0.448039 0.375605 0.882446 Cu\n0.543874 0.902585 0.844417 W\n0.956126 0.902585 0.344417 W\n0.921782 0.387773 0.129696 W\n0.043874 0.097415 0.655583 W\n0.078218 0.612227 0.870304 W\n0.421782 0.612227 0.370304 W\n0.578218 0.387773 0.629696 W\n0.456126 0.097415 0.155583 W\n0.765392 0.955859 0.403570 O\n0.987304 0.340301 0.602431 O\n0.431955 0.821266 0.464111 O\n0.931955 0.178734 0.035889 O\n0.734608 0.955859 0.903570 O\n0.234608 0.044141 0.596430 O\n0.891391 0.920971 0.613821 O\n0.111203 0.494756 0.135974 O\n0.388797 0.494756 0.635974 O\n0.128730 0.701713 0.736638 O\n0.628730 0.298287 0.763362 O\n0.888797 0.505244 0.864026 O\n0.108609 0.079029 0.386179 O\n0.449004 0.118689 0.298605 O\n0.707458 0.589293 0.582910 O\n0.792542 0.589293 0.082910 O\n0.949004 0.881311 0.201395 O\n0.611203 0.505244 0.364026 O\n0.550996 0.881311 0.701395 O\n0.568045 0.178734 0.535889 O\n0.512696 0.340301 0.102431 O\n0.871270 0.298287 0.263362 O\n0.265392 0.044141 0.096430 O\n0.608609 0.920971 0.113821 O\n0.068045 0.821266 0.964111 O\n0.207458 0.410707 0.917090 O\n0.012696 0.659699 0.397569 O\n0.487304 0.659699 0.897569 O\n0.391391 0.079029 0.886179 O\n0.292542 0.410707 0.417090 O\n0.371270 0.701713 0.236638 O\n0.050996 0.118689 0.798605 O\n",
"nsites": 52,
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"elements": [
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"W",
"O"
],
"chemical_system": "Cu-Mg-O-W",
"density": 5.863881077117895,
"density_atomic": 0.07094579621263315,
"volume": 732.9539278712117,
"volume_molar": 8.488368700452547,
"formula_full": "Mg4 Cu8 W8 O32",
"formula_reduced": "MgCu2(WO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -397.22897403,
"energy_per_atom": -7.639018731346154,
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"energy_uncorrected": -339.74097403,
"band_gap": 1.3334999999999997,
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"total_magnetization": 0.0016744,
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"updated_at": "2021-11-28T01:34:25.789000Z",
"spacegroup": 14
},
{
"id": "mp-1041400",
"created_at": "2022-09-04T14:45:29.137312Z",
"structure_string": "Mg2 Sn8 O18\n1.0\n8.156658 0.000000 0.000000\n0.000000 8.156658 0.000000\n0.000000 0.000000 5.066772\nMg Sn O\n2 8 18\ndirect\n0.000000 0.500000 0.719850 Mg\n0.500000 0.000000 0.280150 Mg\n0.688037 0.386316 0.268515 Sn\n0.386316 0.311963 0.731485 Sn\n0.886316 0.811963 0.268515 Sn\n0.188037 0.886316 0.731485 Sn\n0.311963 0.613684 0.268515 Sn\n0.113684 0.188037 0.268515 Sn\n0.811963 0.113684 0.731485 Sn\n0.613684 0.688037 0.731485 Sn\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.504139 0.746257 0.082553 O\n0.753743 0.004139 0.082553 O\n0.246257 0.995861 0.082553 O\n0.495861 0.253743 0.082553 O\n0.995861 0.753743 0.917447 O\n0.746257 0.495861 0.917447 O\n0.253743 0.504139 0.917447 O\n0.004139 0.246257 0.917447 O\n0.205589 0.396954 0.441973 O\n0.103046 0.705589 0.441973 O\n0.896954 0.294411 0.441973 O\n0.794411 0.603046 0.441973 O\n0.705589 0.896954 0.558027 O\n0.396954 0.794411 0.558027 O\n0.603046 0.205589 0.558027 O\n0.294411 0.103046 0.558027 O\n",
"nsites": 28,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Mg-O-Sn",
"density": 6.336194148379902,
"density_atomic": 0.08306195774663214,
"volume": 337.0977612327624,
"volume_molar": 7.25017917151631,
"formula_full": "Mg2 Sn8 O18",
"formula_reduced": "MgSn4O9",
"formula_anonymous": "AB4C9",
"energy": -181.50829728,
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"updated_at": "2021-11-28T01:36:59.919000Z",
"spacegroup": 85
},
{
"id": "mp-1041397",
"created_at": "2022-09-04T14:40:17.110552Z",
"structure_string": "Ca2 Co8 O18\n1.0\n8.268766 0.000000 0.000000\n0.000000 8.268766 0.000000\n0.000000 0.000000 5.195152\nCa Co O\n2 8 18\ndirect\n0.000000 0.500000 0.862239 Ca\n0.500000 0.000000 0.137761 Ca\n0.714386 0.411616 0.391752 Co\n0.411616 0.285614 0.608248 Co\n0.911616 0.785614 0.391752 Co\n0.214386 0.911616 0.608248 Co\n0.285614 0.588384 0.391752 Co\n0.088384 0.214386 0.391752 Co\n0.785614 0.088384 0.608248 Co\n0.588384 0.714386 0.608248 Co\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.572287 0.756084 0.917608 O\n0.743916 0.072287 0.917608 O\n0.256084 0.927713 0.917608 O\n0.427713 0.243916 0.917608 O\n0.927713 0.743916 0.082392 O\n0.756084 0.427713 0.082392 O\n0.243916 0.572287 0.082392 O\n0.072287 0.256084 0.082392 O\n0.210229 0.394486 0.552056 O\n0.105514 0.710229 0.552056 O\n0.894486 0.289771 0.552056 O\n0.789771 0.605514 0.552056 O\n0.710229 0.894486 0.447944 O\n0.394486 0.789771 0.447944 O\n0.605514 0.210229 0.447944 O\n0.289771 0.105514 0.447944 O\n",
"nsites": 28,
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"elements": [
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"density": 3.9250702190642226,
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"volume": 355.20548420917413,
"volume_molar": 7.639633659398585,
"formula_full": "Ca2 Co8 O18",
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"formula_anonymous": "AB4C9",
"energy": -184.86294501,
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"updated_at": "2021-11-28T01:34:47.389000Z",
"spacegroup": 85
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{
"id": "mp-1041395",
"created_at": "2022-09-04T14:47:20.266655Z",
"structure_string": "Bi8 O16\n1.0\n6.191713 0.000359 -0.010572\n0.000220 6.964452 0.007797\n-0.019188 0.012013 12.501168\nBi O\n8 16\ndirect\n0.508060 0.750068 0.475243 Bi\n0.506870 0.749931 0.019627 Bi\n0.492183 0.249897 0.524857 Bi\n0.492888 0.250065 0.980443 Bi\n0.000225 0.499974 0.499974 Bi\n0.999825 0.000003 0.999971 Bi\n0.000220 0.000028 0.499969 Bi\n0.999819 0.500034 0.999958 Bi\n0.877753 0.750356 0.406469 O\n0.873431 0.749681 0.091650 O\n0.122370 0.249628 0.593500 O\n0.126406 0.250327 0.908295 O\n0.169809 0.749713 0.575754 O\n0.164924 0.750303 0.922472 O\n0.830283 0.250279 0.424226 O\n0.834939 0.249728 0.077474 O\n0.696737 0.527224 0.577122 O\n0.696557 0.977902 0.921355 O\n0.303689 0.027759 0.422979 O\n0.303099 0.477346 0.078653 O\n0.303596 0.472743 0.422926 O\n0.303113 0.022095 0.078669 O\n0.696654 0.972229 0.577065 O\n0.696551 0.522686 0.921351 O\n",
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"formula_full": "Bi8 O16",
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"spacegroup": 11
},
{
"id": "mp-1041394",
"created_at": "2022-09-04T14:43:38.717399Z",
"structure_string": "La2 W1 O6\n1.0\n4.816718 -2.985840 0.000000\n4.816718 2.985840 0.000000\n2.965822 0.000000 4.829069\nLa W O\n2 1 6\ndirect\n0.751080 0.751080 0.751080 La\n0.248920 0.248920 0.248920 La\n0.000000 0.000000 0.000000 W\n0.800481 0.334179 0.113200 O\n0.113200 0.800481 0.334179 O\n0.334179 0.113200 0.800481 O\n0.199519 0.665821 0.886800 O\n0.665821 0.886800 0.199519 O\n0.886800 0.199519 0.665821 O\n",
"nsites": 9,
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"volume": 138.90285078879265,
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"formula_full": "La2 W1 O6",
"formula_reduced": "La2WO6",
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"energy": -80.99376851,
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"updated_at": "2021-11-28T01:36:23.751000Z",
"spacegroup": 148
},
{
"id": "mp-1041392",
"created_at": "2022-09-04T14:41:23.011598Z",
"structure_string": "V8 Zn4 Cu8 O32\n1.0\n8.423668 0.000000 0.000000\n0.000000 6.512150 0.000000\n0.000000 0.104928 11.830681\nV Zn Cu O\n8 4 8 32\ndirect\n0.540833 0.898067 0.845006 V\n0.959167 0.898067 0.345006 V\n0.912036 0.392074 0.134157 V\n0.040833 0.101933 0.654994 V\n0.087964 0.607926 0.865843 V\n0.412036 0.607926 0.365843 V\n0.587964 0.392074 0.634157 V\n0.459167 0.101933 0.154994 V\n0.833948 0.891305 0.052105 Zn\n0.166052 0.108695 0.947895 Zn\n0.333948 0.108695 0.447895 Zn\n0.666052 0.891305 0.552105 Zn\n0.815911 0.235922 0.872547 Cu\n0.941997 0.620338 0.629905 Cu\n0.058003 0.379662 0.370095 Cu\n0.184089 0.764078 0.127453 Cu\n0.684089 0.235922 0.372547 Cu\n0.558003 0.620338 0.129905 Cu\n0.315911 0.764078 0.627453 Cu\n0.441997 0.379662 0.870095 Cu\n0.766386 0.963853 0.396085 O\n0.986742 0.336798 0.599106 O\n0.419282 0.807943 0.469812 O\n0.919282 0.192057 0.030188 O\n0.733614 0.963853 0.896085 O\n0.233614 0.036147 0.603915 O\n0.897041 0.913592 0.616847 O\n0.096703 0.495023 0.138979 O\n0.403297 0.495023 0.638979 O\n0.131843 0.684665 0.723681 O\n0.631843 0.315335 0.776319 O\n0.903297 0.504977 0.861021 O\n0.102959 0.086408 0.383153 O\n0.461389 0.119719 0.300023 O\n0.719672 0.581641 0.587406 O\n0.780328 0.581641 0.087406 O\n0.961389 0.880281 0.199977 O\n0.596703 0.504977 0.361021 O\n0.538611 0.880281 0.699977 O\n0.580718 0.192057 0.530188 O\n0.513258 0.336798 0.099106 O\n0.868157 0.315335 0.276319 O\n0.266386 0.036147 0.103915 O\n0.602959 0.913592 0.116847 O\n0.080718 0.807943 0.969812 O\n0.219672 0.418359 0.912594 O\n0.013258 0.663202 0.400894 O\n0.486742 0.663202 0.900894 O\n0.397041 0.086408 0.883153 O\n0.280328 0.418359 0.412594 O\n0.368157 0.684665 0.223681 O\n0.038611 0.119719 0.800023 O\n",
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"formula_full": "V8 Zn4 Cu8 O32",
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"spacegroup": 14
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{
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