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{
"id": "mp-1211556",
"created_at": "2022-09-04T14:41:07.020411Z",
"structure_string": "K4 Ho4 Mo8 O32\n1.0\n5.134316 0.000000 0.000000\n0.000000 8.092565 0.000000\n0.000000 0.000000 18.446120\nK Ho Mo O\n4 4 8 32\ndirect\n0.000000 0.750000 0.769946 K\n0.000000 0.250000 0.230054 K\n0.500000 0.250000 0.730054 K\n0.500000 0.750000 0.269946 K\n0.000000 0.750000 0.005888 Ho\n0.000000 0.250000 0.994112 Ho\n0.500000 0.250000 0.494112 Ho\n0.500000 0.750000 0.505888 Ho\n0.022551 0.516184 0.399175 Mo\n0.977449 0.483816 0.600825 Mo\n0.477449 0.016184 0.100825 Mo\n0.977449 0.983816 0.399175 Mo\n0.522551 0.983816 0.899175 Mo\n0.022551 0.016184 0.600825 Mo\n0.522551 0.483816 0.100825 Mo\n0.477449 0.516184 0.899175 Mo\n0.102234 0.974396 0.310677 O\n0.897766 0.025604 0.689323 O\n0.397766 0.474396 0.189323 O\n0.897766 0.525604 0.310677 O\n0.602234 0.525604 0.810677 O\n0.102234 0.474396 0.689323 O\n0.602234 0.025604 0.189323 O\n0.397766 0.974396 0.810677 O\n0.268620 0.837822 0.098726 O\n0.731380 0.162178 0.901274 O\n0.231380 0.337822 0.401274 O\n0.731380 0.662178 0.098726 O\n0.768620 0.662178 0.598726 O\n0.268620 0.337822 0.901274 O\n0.768620 0.162178 0.401274 O\n0.231380 0.837822 0.598726 O\n0.247893 0.504601 0.034763 O\n0.752107 0.495399 0.965237 O\n0.252107 0.004601 0.465237 O\n0.752107 0.995399 0.034763 O\n0.747893 0.995399 0.534763 O\n0.247893 0.004601 0.965237 O\n0.747893 0.495399 0.465237 O\n0.252107 0.504601 0.534763 O\n0.246501 0.689989 0.407626 O\n0.753499 0.310011 0.592374 O\n0.253499 0.189989 0.092374 O\n0.753499 0.810011 0.407626 O\n0.746501 0.810011 0.907626 O\n0.246501 0.189989 0.592374 O\n0.746501 0.310011 0.092374 O\n0.253499 0.689989 0.907626 O\n",
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"formula_full": "K4 Ho4 Mo8 O32",
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"updated_at": "2021-11-28T01:35:09.544000Z",
"spacegroup": 60
},
{
"id": "mp-1079859",
"created_at": "2022-09-04T14:41:07.033267Z",
"structure_string": "Ca2 Fe2 As2 F2\n1.0\n3.933336 0.000000 0.000000\n0.000000 3.981276 0.000000\n0.000000 0.000000 9.018918\nCa Fe As F\n2 2 2 2\ndirect\n0.500000 0.000000 0.144095 Ca\n0.000000 0.500000 0.855905 Ca\n0.500000 0.500000 0.491857 Fe\n0.000000 0.000000 0.508143 Fe\n0.500000 0.000000 0.680900 As\n0.000000 0.500000 0.319100 As\n0.500000 0.500000 0.000549 F\n0.000000 0.000000 0.999451 F\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "As-Ca-F-Fe",
"density": 4.464120586611354,
"density_atomic": 0.056643778487123576,
"volume": 141.2335160836522,
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"formula_full": "Ca2 Fe2 As2 F2",
"formula_reduced": "CaFeAsF",
"formula_anonymous": "ABCD",
"energy": -47.15131675,
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"updated_at": "2021-11-28T01:35:09.761000Z",
"spacegroup": 59
},
{
"id": "mp-755959",
"created_at": "2022-09-04T14:41:07.034340Z",
"structure_string": "Na4 Li4 O4\n1.0\n-4.530720 4.530720 2.278723\n4.530720 -4.530720 2.278723\n4.530720 4.530720 -2.278723\nNa Li O\n4 4 4\ndirect\n0.500000 0.158029 0.658029 Na\n0.158029 0.500000 0.658029 Na\n0.841971 0.500000 0.341971 Na\n0.500000 0.841971 0.341971 Na\n0.849726 0.150274 0.000000 Li\n0.849726 0.849726 0.699452 Li\n0.150274 0.150274 0.300548 Li\n0.150274 0.849726 0.000000 Li\n0.000000 0.718703 0.718703 O\n0.718703 0.000000 0.718703 O\n0.281297 0.000000 0.281297 O\n0.000000 0.281297 0.281297 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 1.6305013425469255,
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"volume": 187.10525023145436,
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"formula_full": "Na4 Li4 O4",
"formula_reduced": "NaLiO",
"formula_anonymous": "ABC",
"energy": -52.46919102,
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"updated_at": "2021-11-28T01:35:12.100000Z",
"spacegroup": 139
},
{
"id": "mp-4992",
"created_at": "2022-09-04T14:41:07.094310Z",
"structure_string": "Sc2 Cr2 C4\n1.0\n1.629222 -2.821895 0.000000\n1.629222 2.821895 0.000000\n0.000000 0.000000 9.028115\nSc Cr C\n2 2 4\ndirect\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666667 0.250000 Cr\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.834583 C\n0.666667 0.333333 0.334583 C\n0.333333 0.666667 0.665417 C\n0.666667 0.333333 0.165417 C\n",
"nsites": 8,
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"elements": [
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"Cr",
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],
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"density": 4.839726602830661,
"density_atomic": 0.09636998533937331,
"volume": 83.01339853718424,
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"formula_full": "Sc2 Cr2 C4",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:13.549000Z",
"spacegroup": 194
},
{
"id": "mp-758611",
"created_at": "2022-09-04T14:41:07.112622Z",
"structure_string": "Li2 Fe8 P6 O24\n1.0\n6.388348 5.916229 0.000000\n-6.388348 5.916229 0.000000\n0.000000 3.000808 5.890986\nLi Fe P O\n2 8 6 24\ndirect\n0.996920 0.013509 0.749660 Li\n0.013509 0.996920 0.249660 Li\n0.944070 0.624990 0.627225 Fe\n0.624990 0.944070 0.127225 Fe\n0.263087 0.727216 0.758212 Fe\n0.513809 0.527292 0.536580 Fe\n0.727216 0.263087 0.258212 Fe\n0.527292 0.513809 0.036580 Fe\n0.371087 0.059219 0.866561 Fe\n0.059219 0.371087 0.366561 Fe\n0.670075 0.880868 0.622076 P\n0.880868 0.670075 0.122076 P\n0.699216 0.300248 0.751578 P\n0.300248 0.699216 0.251578 P\n0.114575 0.336101 0.873027 P\n0.336101 0.114575 0.373027 P\n0.609356 0.954884 0.809575 O\n0.848902 0.850321 0.585745 O\n0.954884 0.609356 0.309575 O\n0.850321 0.848902 0.085745 O\n0.322270 0.986440 0.607821 O\n0.541820 0.715021 0.694029 O\n0.714330 0.480008 0.762689 O\n0.986440 0.322270 0.107821 O\n0.724396 0.190022 0.965013 O\n0.811876 0.278731 0.535127 O\n0.715021 0.541820 0.194029 O\n0.480008 0.714330 0.262689 O\n0.522940 0.283442 0.733122 O\n0.273601 0.467590 0.811917 O\n0.190022 0.724396 0.465013 O\n0.278731 0.811876 0.035127 O\n0.002941 0.671409 0.892424 O\n0.283442 0.522940 0.233122 O\n0.467590 0.273601 0.311917 O\n0.671409 0.002941 0.392424 O\n0.151102 0.159844 0.900960 O\n0.039653 0.396758 0.685879 O\n0.159844 0.151102 0.400960 O\n0.396758 0.039653 0.185879 O\n",
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"formula_full": "Li2 Fe8 P6 O24",
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"updated_at": "2021-11-28T01:35:15.774000Z",
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},
{
"id": "mp-753346",
"created_at": "2022-09-04T14:41:07.113353Z",
"structure_string": "Li8 V4 Si4 O16\n1.0\n0.000000 5.262550 -0.000055\n-6.763831 -0.000049 4.808920\n6.763657 -0.000050 4.808691\nLi V Si O\n8 4 4 16\ndirect\n0.324275 0.368258 0.618167 Li\n0.324196 0.868166 0.117969 Li\n0.675760 0.118040 0.368217 Li\n0.675675 0.618084 0.868192 Li\n0.324305 0.118098 0.868192 Li\n0.324258 0.618039 0.368231 Li\n0.675732 0.868251 0.618153 Li\n0.675797 0.368160 0.117968 Li\n0.804274 0.983197 0.983177 V\n0.195716 0.483204 0.983181 V\n0.804251 0.483069 0.483055 V\n0.195775 0.983054 0.483045 V\n0.174449 0.252075 0.252094 Si\n0.174297 0.752107 0.752083 Si\n0.825559 0.752082 0.252101 Si\n0.825688 0.252097 0.752073 Si\n0.189957 0.424127 0.424219 O\n0.189740 0.924237 0.924156 O\n0.810046 0.924138 0.424220 O\n0.810256 0.424225 0.924151 O\n0.865324 0.211864 0.211886 O\n0.865237 0.711796 0.711787 O\n0.134745 0.211797 0.711786 O\n0.134692 0.711885 0.211910 O\n0.687629 0.297926 0.594488 O\n0.687630 0.798006 0.094513 O\n0.312401 0.094472 0.297946 O\n0.312274 0.594569 0.798042 O\n0.312376 0.797924 0.594501 O\n0.312365 0.298014 0.094511 O\n0.687701 0.094555 0.798020 O\n0.687620 0.594478 0.297961 O\n",
"nsites": 32,
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"elements": [
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"formula_full": "Li8 V4 Si4 O16",
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"spacegroup": 31
},
{
"id": "mp-1210176",
"created_at": "2022-09-04T14:41:07.012976Z",
"structure_string": "Ni8 S12 N8 O48\n1.0\n10.009413 0.000000 0.000000\n0.000000 10.009413 0.000000\n0.000000 0.000000 10.009413\nNi S N O\n8 12 8 48\ndirect\n0.336319 0.336319 0.336319 Ni\n0.163681 0.663681 0.836319 Ni\n0.663681 0.836319 0.163681 Ni\n0.836319 0.163681 0.663681 Ni\n0.599023 0.599023 0.599023 Ni\n0.900977 0.400977 0.099023 Ni\n0.400977 0.099023 0.900977 Ni\n0.099023 0.900977 0.400977 Ni\n0.017114 0.216244 0.375541 S\n0.482886 0.783756 0.875541 S\n0.982886 0.716244 0.124459 S\n0.375541 0.017114 0.216244 S\n0.517114 0.283756 0.624459 S\n0.875541 0.482886 0.783756 S\n0.124459 0.982886 0.716244 S\n0.624459 0.517114 0.283756 S\n0.216244 0.375541 0.017114 S\n0.716244 0.124459 0.982886 S\n0.283756 0.624459 0.517114 S\n0.783756 0.875541 0.482886 S\n0.048070 0.048070 0.048070 N\n0.451930 0.951930 0.548070 N\n0.951930 0.548070 0.451930 N\n0.548070 0.451930 0.951930 N\n0.816275 0.816275 0.816275 N\n0.683725 0.183725 0.316275 N\n0.183725 0.316275 0.683725 N\n0.316275 0.683725 0.183725 N\n0.011949 0.074243 0.331242 O\n0.488051 0.925757 0.831242 O\n0.988051 0.574243 0.168758 O\n0.331242 0.011949 0.074243 O\n0.511949 0.425757 0.668758 O\n0.831242 0.488051 0.925757 O\n0.168758 0.988051 0.574243 O\n0.668758 0.511949 0.425757 O\n0.074243 0.331242 0.011949 O\n0.574243 0.168758 0.988051 O\n0.425757 0.668758 0.511949 O\n0.925757 0.831242 0.488051 O\n0.267181 0.499504 0.440447 O\n0.232819 0.500496 0.940447 O\n0.732819 0.999504 0.059553 O\n0.440447 0.267181 0.499504 O\n0.767181 0.000496 0.559553 O\n0.940447 0.232819 0.500496 O\n0.059553 0.732819 0.999504 O\n0.559553 0.767181 0.000496 O\n0.499504 0.440447 0.267181 O\n0.999504 0.059553 0.732819 O\n0.000496 0.559553 0.767181 O\n0.500496 0.940447 0.232819 O\n0.041566 0.803500 0.226723 O\n0.458434 0.196500 0.726723 O\n0.958434 0.303500 0.273277 O\n0.226723 0.041566 0.803500 O\n0.541566 0.696500 0.773277 O\n0.726723 0.458434 0.196500 O\n0.273277 0.958434 0.303500 O\n0.773277 0.541566 0.696500 O\n0.803500 0.226723 0.041566 O\n0.303500 0.273277 0.958434 O\n0.696500 0.773277 0.541566 O\n0.196500 0.726723 0.458434 O\n0.158075 0.252857 0.401094 O\n0.341925 0.747143 0.901094 O\n0.841925 0.752857 0.098906 O\n0.401094 0.158075 0.252857 O\n0.658075 0.247143 0.598906 O\n0.901094 0.341925 0.747143 O\n0.098906 0.841925 0.752857 O\n0.598906 0.658075 0.247143 O\n0.252857 0.401094 0.158075 O\n0.752857 0.098906 0.841925 O\n0.247143 0.598906 0.658075 O\n0.747143 0.901094 0.341925 O\n",
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{
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