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{
"id": "mp-1078086",
"created_at": "2022-09-04T14:46:58.663577Z",
"structure_string": "In2 Ni3 Se2\n1.0\n5.052049 -2.742168 0.000000\n5.052049 2.742168 0.000000\n3.563645 0.000000 4.510334\nIn Ni Se\n2 3 2\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.718249 0.718249 0.718249 Se\n0.281751 0.281751 0.281751 Se\n",
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{
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{
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"structure_string": "Ca42 Mn8 Sb36\n1.0\n8.608967 8.587116 0.000000\n-8.608967 8.587116 0.000000\n0.000000 0.796633 16.831417\nCa Mn Sb\n42 8 36\ndirect\n0.577559 0.089000 0.240407 Ca\n0.911000 0.422441 0.259593 Ca\n0.422441 0.911000 0.759593 Ca\n0.089000 0.577559 0.740407 Ca\n0.487795 0.316525 0.064201 Ca\n0.683475 0.512205 0.435799 Ca\n0.512205 0.683475 0.935799 Ca\n0.316525 0.487795 0.564201 Ca\n0.263470 0.747781 0.422199 Ca\n0.252219 0.736530 0.077801 Ca\n0.736530 0.252219 0.577801 Ca\n0.747781 0.263470 0.922199 Ca\n0.230248 0.405714 0.156125 Ca\n0.594286 0.769752 0.343875 Ca\n0.769752 0.594286 0.843875 Ca\n0.405714 0.230248 0.656125 Ca\n0.189081 0.423213 0.377628 Ca\n0.576787 0.810919 0.122372 Ca\n0.810919 0.576787 0.622372 Ca\n0.423213 0.189081 0.877628 Ca\n0.257809 0.080202 0.340989 Ca\n0.919798 0.742191 0.159011 Ca\n0.742191 0.919798 0.659011 Ca\n0.080202 0.257809 0.840989 Ca\n0.060588 0.315228 0.618466 Ca\n0.684772 0.939412 0.881534 Ca\n0.939412 0.684772 0.381534 Ca\n0.315228 0.060588 0.118466 Ca\n0.480802 0.242370 0.432845 Ca\n0.757630 0.519198 0.067155 Ca\n0.519198 0.757630 0.567155 Ca\n0.242370 0.480802 0.932845 Ca\n0.265881 0.998341 0.562777 Ca\n0.001659 0.734119 0.937223 Ca\n0.734119 0.001659 0.437223 Ca\n0.998341 0.265881 0.062777 Ca\n0.995269 0.176638 0.429069 Ca\n0.823362 0.004731 0.070931 Ca\n0.004731 0.823362 0.570931 Ca\n0.176638 0.995269 0.929069 Ca\n0.572291 0.427709 0.250000 Ca\n0.427709 0.572291 0.750000 Ca\n0.359965 0.640035 0.250000 Mn\n0.640035 0.359965 0.750000 Mn\n0.157595 0.842405 0.250000 Mn\n0.842405 0.157595 0.750000 Mn\n0.998855 0.001145 0.250000 Mn\n0.001145 0.998855 0.750000 Mn\n0.838416 0.161584 0.250000 Mn\n0.161584 0.838416 0.750000 Mn\n0.433272 0.553549 0.393681 Sb\n0.446451 0.566728 0.106319 Sb\n0.566728 0.446451 0.606319 Sb\n0.553549 0.433272 0.893681 Sb\n0.382559 0.869099 0.243089 Sb\n0.130901 0.617441 0.256911 Sb\n0.617441 0.130901 0.756911 Sb\n0.869099 0.382559 0.743089 Sb\n0.068402 0.919348 0.397425 Sb\n0.080652 0.931598 0.102575 Sb\n0.931598 0.080652 0.602575 Sb\n0.919348 0.068402 0.897425 Sb\n0.066846 0.219108 0.246924 Sb\n0.780892 0.933154 0.253076 Sb\n0.933154 0.780892 0.753076 Sb\n0.219108 0.066846 0.746924 Sb\n0.729184 0.253755 0.375550 Sb\n0.746245 0.270816 0.124450 Sb\n0.270816 0.746245 0.624450 Sb\n0.253755 0.729184 0.875550 Sb\n0.575537 0.077087 0.035787 Sb\n0.922913 0.424463 0.464213 Sb\n0.424463 0.922913 0.964213 Sb\n0.077087 0.575537 0.535787 Sb\n0.461787 0.960630 0.423227 Sb\n0.039370 0.538213 0.076773 Sb\n0.538213 0.039370 0.576773 Sb\n0.960630 0.461787 0.923227 Sb\n0.242691 0.239772 0.500028 Sb\n0.760228 0.757309 0.999972 Sb\n0.757309 0.760228 0.499972 Sb\n0.239772 0.242691 0.000028 Sb\n0.744843 0.609571 0.253847 Sb\n0.390429 0.255157 0.246153 Sb\n0.255157 0.390429 0.746153 Sb\n0.609571 0.744843 0.753847 Sb\n",
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"density_atomic": 0.0345580638761694,
"volume": 2488.5653405862245,
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"formula_full": "Ca42 Mn8 Sb36",
"formula_reduced": "Ca21(Mn2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -387.86932983,
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"updated_at": "2021-11-28T01:37:46.273000Z",
"spacegroup": 15
},
{
"id": "mp-1041570",
"created_at": "2022-09-04T14:46:58.690093Z",
"structure_string": "Ca2 Ti4 O8\n1.0\n-3.075400 3.172512 4.445511\n3.075400 -3.172512 4.445511\n3.075400 3.172512 -4.445511\nCa Ti O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.368239 0.118239 0.250000 Ti\n0.631761 0.881761 0.750000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.768791 0.762445 0.006346 O\n0.256098 0.762445 0.493654 O\n0.763171 0.780353 0.517182 O\n0.231209 0.237555 0.993654 O\n0.236829 0.754011 0.017182 O\n0.743902 0.237555 0.506346 O\n0.763171 0.245989 0.982818 O\n0.236829 0.219647 0.482818 O\n",
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"density": 3.8248013103515914,
"density_atomic": 0.0806940423010242,
"volume": 173.49484052086342,
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"formula_full": "Ca2 Ti4 O8",
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"formula_anonymous": "AB2C4",
"energy": -119.8271424,
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"updated_at": "2021-11-28T01:37:50.505000Z",
"spacegroup": 74
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{
"id": "mp-1176324",
"created_at": "2022-09-04T14:46:58.707375Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.898156 5.151391 0.000000\n-2.898156 5.151391 0.000000\n0.000000 3.647801 9.619220\nLi Mn Co O\n9 2 5 16\ndirect\n0.756846 0.756846 0.735818 Li\n0.742082 0.742082 0.263424 Li\n0.256407 0.744673 0.729707 Li\n0.255327 0.743593 0.270293 Li\n0.744673 0.256407 0.729707 Li\n0.743593 0.255327 0.270293 Li\n0.257918 0.257918 0.736576 Li\n0.243154 0.243154 0.264182 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.856120 0.856120 0.885122 O\n0.883008 0.883008 0.384866 O\n0.360499 0.891874 0.894098 O\n0.351712 0.886507 0.388940 O\n0.891874 0.360499 0.894098 O\n0.886507 0.351712 0.388940 O\n0.361440 0.361440 0.885693 O\n0.362961 0.362961 0.382428 O\n0.637039 0.637039 0.617572 O\n0.638560 0.638560 0.114307 O\n0.113493 0.648288 0.611060 O\n0.108126 0.639501 0.105902 O\n0.648288 0.113493 0.611060 O\n0.639501 0.108126 0.105902 O\n0.116992 0.116992 0.615134 O\n0.143880 0.143880 0.114878 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 12
},
{
"id": "mp-1219781",
"created_at": "2022-09-04T14:46:58.939956Z",
"structure_string": "Rb4 Mo2 O4 F8\n1.0\n7.267907 3.050626 0.000000\n-7.267907 3.050626 0.000000\n0.000000 0.133319 7.250921\nRb Mo O F\n4 2 4 8\ndirect\n0.555898 0.444102 0.250000 Rb\n0.444102 0.555898 0.750000 Rb\n0.232786 0.767214 0.250000 Rb\n0.767214 0.232786 0.750000 Rb\n0.889996 0.110004 0.250000 Mo\n0.110004 0.889996 0.750000 Mo\n0.099100 0.331708 0.074120 O\n0.331708 0.099100 0.574120 O\n0.900900 0.668292 0.925880 O\n0.668292 0.900900 0.425880 O\n0.752506 0.247494 0.250000 F\n0.247494 0.752506 0.750000 F\n0.023761 0.976239 0.250000 F\n0.976239 0.023761 0.750000 F\n0.344768 0.114859 0.940133 F\n0.114859 0.344768 0.440133 F\n0.655232 0.885141 0.059867 F\n0.885141 0.655232 0.559867 F\n",
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"formula_full": "Rb4 Mo2 O4 F8",
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{
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{
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"structure_string": "K1 Sm1 Eu1 Sb1 O6\n1.0\n0.000000 -4.260573 -4.260573\n4.260573 -0.000000 -4.260573\n4.260573 -4.260573 0.000000\nK Sm Eu Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 -0.000000 Sb\n0.765983 0.234017 0.234017 O\n0.234017 0.765983 0.765983 O\n0.765983 0.234017 0.765983 O\n0.234017 0.765983 0.234017 O\n0.765983 0.765983 0.234017 O\n0.234017 0.234017 0.765983 O\n",
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{
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{
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}