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{
"id": "mp-720800",
"created_at": "2022-09-04T14:40:18.369034Z",
"structure_string": "Mo24 P2 H48 C12 N6 O80\n1.0\n9.794909 -8.387792 0.000000\n9.794909 8.387792 0.000000\n2.612090 0.000000 12.628234\nMo P H C N O\n24 2 48 12 6 80\ndirect\n0.698168 0.921458 0.921458 Mo\n0.921458 0.698168 0.921458 Mo\n0.921458 0.921458 0.698168 Mo\n0.301832 0.078542 0.078542 Mo\n0.078542 0.301832 0.078542 Mo\n0.078542 0.078542 0.301832 Mo\n0.518783 0.950126 0.742508 Mo\n0.742508 0.518783 0.950126 Mo\n0.950126 0.742508 0.518783 Mo\n0.742508 0.950126 0.518783 Mo\n0.518783 0.742508 0.950126 Mo\n0.950126 0.518783 0.742508 Mo\n0.481217 0.049874 0.257492 Mo\n0.257492 0.481217 0.049874 Mo\n0.049874 0.257492 0.481217 Mo\n0.257492 0.049874 0.481217 Mo\n0.481217 0.257492 0.049874 Mo\n0.049874 0.481217 0.257492 Mo\n0.547945 0.754712 0.547945 Mo\n0.547945 0.547945 0.754712 Mo\n0.754712 0.547945 0.547945 Mo\n0.452055 0.245288 0.452055 Mo\n0.452055 0.452055 0.245288 Mo\n0.245288 0.452055 0.452055 Mo\n0.734565 0.734565 0.734565 P\n0.265435 0.265435 0.265435 P\n0.290887 0.192108 0.668674 H\n0.668674 0.290887 0.192108 H\n0.192108 0.668674 0.290887 H\n0.668674 0.192108 0.290887 H\n0.290887 0.668674 0.192108 H\n0.192108 0.290887 0.668674 H\n0.709113 0.807892 0.331326 H\n0.331326 0.709113 0.807892 H\n0.807892 0.331326 0.709113 H\n0.331326 0.807892 0.709113 H\n0.709113 0.331326 0.807892 H\n0.807892 0.709113 0.331326 H\n0.127511 0.127511 0.740431 H\n0.740431 0.127511 0.127511 H\n0.127511 0.740431 0.127511 H\n0.872489 0.872489 0.259569 H\n0.259569 0.872489 0.872489 H\n0.872489 0.259569 0.872489 H\n0.216260 0.108987 0.838836 H\n0.838836 0.216260 0.108987 H\n0.108987 0.838836 0.216260 H\n0.838836 0.108987 0.216260 H\n0.216260 0.838836 0.108987 H\n0.108987 0.216260 0.838836 H\n0.783740 0.891013 0.161164 H\n0.161164 0.783740 0.891013 H\n0.891013 0.161164 0.783740 H\n0.161164 0.891013 0.783740 H\n0.783740 0.161164 0.891013 H\n0.891013 0.783740 0.161164 H\n0.346007 0.346007 0.714847 H\n0.714847 0.346007 0.346007 H\n0.346007 0.714847 0.346007 H\n0.653993 0.653993 0.285153 H\n0.285153 0.653993 0.653993 H\n0.653993 0.285153 0.653993 H\n0.240210 0.347389 0.823476 H\n0.823476 0.240210 0.347389 H\n0.347389 0.823476 0.240210 H\n0.823476 0.347389 0.240210 H\n0.240210 0.823476 0.347389 H\n0.347389 0.240210 0.823476 H\n0.759790 0.652611 0.176524 H\n0.176524 0.759790 0.652611 H\n0.652611 0.176524 0.759790 H\n0.176524 0.652611 0.759790 H\n0.759790 0.176524 0.652611 H\n0.652611 0.759790 0.176524 H\n0.167223 0.167223 0.789393 C\n0.789393 0.167223 0.167223 C\n0.167223 0.789393 0.167223 C\n0.832777 0.832777 0.210607 C\n0.210607 0.832777 0.832777 C\n0.832777 0.210607 0.832777 C\n0.297259 0.297259 0.774079 C\n0.774079 0.297259 0.297259 C\n0.297259 0.774079 0.297259 C\n0.702741 0.702741 0.225921 C\n0.225921 0.702741 0.702741 C\n0.702741 0.225921 0.702741 C\n0.237544 0.237544 0.717641 N\n0.717641 0.237544 0.237544 N\n0.237544 0.717641 0.237544 N\n0.762456 0.762456 0.282359 N\n0.282359 0.762456 0.762456 N\n0.762456 0.282359 0.762456 N\n0.712955 0.006522 0.006522 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O\n0.137671 0.548662 0.137671 O\n0.137671 0.137671 0.548662 O\n0.418286 0.051514 0.720817 O\n0.720817 0.418286 0.051514 O\n0.051514 0.720817 0.418286 O\n0.720817 0.051514 0.418286 O\n0.418286 0.720817 0.051514 O\n0.051514 0.418286 0.720817 O\n0.581714 0.948486 0.279183 O\n0.279183 0.581714 0.948486 O\n0.948486 0.279183 0.581714 O\n0.279183 0.948486 0.581714 O\n0.581714 0.279183 0.948486 O\n0.948486 0.581714 0.279183 O\n0.495380 0.849316 0.653108 O\n0.653108 0.495380 0.849316 O\n0.849316 0.653108 0.495380 O\n0.653108 0.849316 0.495380 O\n0.495380 0.653108 0.849316 O\n0.849316 0.495380 0.653108 O\n0.504620 0.150684 0.346892 O\n0.346892 0.504620 0.150684 O\n0.150684 0.346892 0.504620 O\n0.346892 0.150684 0.504620 O\n0.504620 0.346892 0.150684 O\n0.150684 0.504620 0.346892 O\n0.643059 0.643059 0.483024 O\n0.483024 0.643059 0.643059 O\n0.643059 0.483024 0.643059 O\n0.356941 0.356941 0.516976 O\n0.516976 0.356941 0.356941 O\n0.356941 0.516976 0.356941 O\n0.459029 0.789679 0.459029 O\n0.459029 0.459029 0.789679 O\n0.789679 0.459029 0.459029 O\n0.540971 0.210321 0.540971 O\n0.540971 0.540971 0.210321 O\n0.210321 0.540971 0.540971 O\n0.654184 0.804982 0.804982 O\n0.804982 0.654184 0.804982 O\n0.804982 0.804982 0.654184 O\n0.345816 0.195018 0.195018 O\n0.195018 0.345816 0.195018 O\n0.195018 0.195018 0.345816 O\n0.673968 0.673968 0.673968 O\n0.326032 0.326032 0.326032 O\n",
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"elements": [
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"P",
"H",
"C",
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],
"chemical_system": "C-H-Mo-N-O-P",
"density": 3.137807447158399,
"density_atomic": 0.08289107513637427,
"volume": 2075.012294351614,
"volume_molar": 7.26512564843952,
"formula_full": "Mo24 P2 H48 C12 N6 O80",
"formula_reduced": "Mo12PH24C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1225.3877530999998,
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"updated_at": "2021-11-28T01:34:52.343000Z",
"spacegroup": 166
},
{
"id": "mp-24559",
"created_at": "2022-09-04T14:40:18.374687Z",
"structure_string": "Rb4 Cu2 H8 Cl8 O4\n1.0\n7.793525 0.000000 0.000000\n0.000000 7.793525 0.000000\n0.000000 0.000000 8.085436\nRb Cu H Cl O\n4 2 8 8 4\ndirect\n0.500000 0.000000 0.750000 Rb\n0.500000 0.000000 0.250000 Rb\n0.000000 0.500000 0.750000 Rb\n0.000000 0.500000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.926788 0.926788 0.682949 H\n0.073212 0.073212 0.682949 H\n0.926788 0.926788 0.317051 H\n0.426788 0.573212 0.182949 H\n0.573212 0.426788 0.182949 H\n0.073212 0.073212 0.317051 H\n0.426788 0.573212 0.817051 H\n0.573212 0.426788 0.817051 H\n0.708033 0.291967 0.000000 Cl\n0.793819 0.793819 0.000000 Cl\n0.791967 0.791967 0.500000 Cl\n0.293819 0.706181 0.500000 Cl\n0.206181 0.206181 0.000000 Cl\n0.208033 0.208033 0.500000 Cl\n0.291967 0.708033 0.000000 Cl\n0.706181 0.293819 0.500000 Cl\n0.000000 0.000000 0.244374 O\n0.500000 0.500000 0.744374 O\n0.500000 0.500000 0.255626 O\n0.000000 0.000000 0.755626 O\n",
"nsites": 26,
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],
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"formula_full": "Rb4 Cu2 H8 Cl8 O4",
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"updated_at": "2021-11-28T01:34:49.957000Z",
"spacegroup": 136
},
{
"id": "mp-770811",
"created_at": "2022-09-04T14:40:18.377297Z",
"structure_string": "Si8 As8 O28\n1.0\n7.175748 0.000000 0.000000\n-0.457221 7.339866 0.000000\n-1.472700 -0.956109 12.867559\nSi As O\n8 8 28\ndirect\n0.187398 0.365687 0.614141 Si\n0.022486 0.815969 0.129181 Si\n0.338692 0.240869 0.403356 Si\n0.419366 0.313180 0.192339 Si\n0.580634 0.686820 0.807661 Si\n0.661308 0.759131 0.596644 Si\n0.977514 0.184031 0.870819 Si\n0.812602 0.634313 0.385859 Si\n0.997183 0.754335 0.881270 As\n0.259058 0.817135 0.655904 As\n0.385886 0.278900 0.836298 As\n0.247163 0.805183 0.356349 As\n0.752837 0.194817 0.643651 As\n0.614114 0.721100 0.163702 As\n0.740942 0.182865 0.344096 As\n0.002817 0.245665 0.118730 As\n0.942875 0.017058 0.154203 O\n0.151443 0.337165 0.862009 O\n0.021530 0.740012 0.397333 O\n0.174516 0.579920 0.653446 O\n0.209791 0.048891 0.375822 O\n0.096727 0.790471 0.015282 O\n0.336436 0.262940 0.693798 O\n0.263235 0.355669 0.499739 O\n0.253117 0.216414 0.104473 O\n0.201477 0.781429 0.214801 O\n0.486826 0.510018 0.856431 O\n0.418687 0.831085 0.777155 O\n0.324330 0.364083 0.300821 O\n0.437337 0.795528 0.566307 O\n0.562663 0.204472 0.433693 O\n0.675670 0.635917 0.699179 O\n0.581313 0.168915 0.222845 O\n0.513174 0.489982 0.143569 O\n0.798523 0.218571 0.785199 O\n0.746883 0.783586 0.895527 O\n0.736765 0.644331 0.500261 O\n0.663564 0.737060 0.306202 O\n0.903273 0.209529 0.984718 O\n0.790209 0.951109 0.624178 O\n0.825484 0.420080 0.346554 O\n0.978470 0.259988 0.602667 O\n0.848557 0.662835 0.137991 O\n0.057125 0.982942 0.845797 O\n",
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"density": 3.1167243029070018,
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"volume": 677.7218351676871,
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"formula_full": "Si8 As8 O28",
"formula_reduced": "Si2As2O7",
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"energy": -327.53112438,
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{
"id": "mp-1111439",
"created_at": "2022-09-04T14:40:18.380512Z",
"structure_string": "Cs2 Li1 Sb1 Cl6\n1.0\n0.000000 5.332213 5.332213\n5.332213 0.000000 5.332213\n5.332213 5.332213 0.000000\nCs Li Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.749191 0.250809 0.250809 Cl\n0.250809 0.250809 0.749191 Cl\n0.250809 0.749191 0.749191 Cl\n0.250809 0.749191 0.250809 Cl\n0.749191 0.250809 0.749191 Cl\n0.749191 0.749191 0.250809 Cl\n",
"nsites": 10,
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"elements": [
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],
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"volume": 303.2162440137364,
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"formula_full": "Cs2 Li1 Sb1 Cl6",
"formula_reduced": "Cs2LiSbCl6",
"formula_anonymous": "ABC2D6",
"energy": -37.99742783,
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"updated_at": "2021-11-28T01:35:03.758000Z",
"spacegroup": 225
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{
"id": "mp-5692",
"created_at": "2022-09-04T14:40:18.386814Z",
"structure_string": "Tb4 Rh4 O12\n1.0\n5.291302 0.000000 0.000000\n0.000000 5.832960 0.000000\n0.000000 0.000000 7.678877\nTb Rh O\n4 4 12\ndirect\n0.468971 0.585052 0.750000 Tb\n0.968971 0.914948 0.250000 Tb\n0.031029 0.085052 0.750000 Tb\n0.531029 0.414948 0.250000 Tb\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.823085 0.190575 0.437804 O\n0.323085 0.309425 0.562196 O\n0.676915 0.690575 0.062196 O\n0.176915 0.809425 0.937804 O\n0.176915 0.809425 0.562196 O\n0.676915 0.690575 0.437804 O\n0.323085 0.309425 0.937804 O\n0.823085 0.190575 0.062196 O\n0.366180 0.051009 0.250000 O\n0.866180 0.448991 0.750000 O\n0.133820 0.551009 0.250000 O\n0.633820 0.948991 0.750000 O\n",
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"formula_full": "Tb4 Rh4 O12",
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"updated_at": "2021-11-28T01:34:54.508000Z",
"spacegroup": 62
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{
"id": "mp-1096894",
"created_at": "2022-09-04T14:40:18.747638Z",
"structure_string": "Cr4 N8\n1.0\n4.415278 3.670820 0.000000\n-4.415278 3.670820 0.000000\n0.000000 0.940406 5.863760\nCr N\n4 8\ndirect\n0.300627 0.301229 0.281314 Cr\n0.698771 0.699373 0.718686 Cr\n0.868503 0.624775 0.210848 Cr\n0.375225 0.131497 0.789152 Cr\n0.212277 0.168706 0.560367 N\n0.831294 0.787723 0.439633 N\n0.136847 0.512574 0.239949 N\n0.487426 0.863153 0.760051 N\n0.244804 0.116205 0.071772 N\n0.883795 0.755196 0.928228 N\n0.586911 0.378700 0.752281 N\n0.621300 0.413089 0.247719 N\n",
"nsites": 12,
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"elements": [
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],
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"volume": 190.07601786961666,
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"formula_full": "Cr4 N8",
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},
{
"id": "mp-1022815",
"created_at": "2022-09-04T14:40:18.370975Z",
"structure_string": "K2 Y2 Mg12\n1.0\n5.398707 0.000000 0.000000\n0.000000 6.969595 0.000000\n0.000000 0.000000 11.758847\nK Y Mg\n2 2 12\ndirect\n0.500000 0.500000 0.149609 K\n0.500000 0.000000 0.649609 K\n0.000000 0.500000 0.346833 Y\n0.000000 0.000000 0.846833 Y\n0.000000 0.234696 0.085674 Mg\n0.000000 0.765304 0.085674 Mg\n0.000000 0.500000 0.844053 Mg\n0.500000 0.242591 0.910852 Mg\n0.500000 0.757409 0.910852 Mg\n0.500000 0.500000 0.666451 Mg\n0.000000 0.734696 0.585674 Mg\n0.000000 0.265304 0.585674 Mg\n0.000000 0.000000 0.344053 Mg\n0.500000 0.742591 0.410852 Mg\n0.500000 0.257409 0.410852 Mg\n0.500000 0.000000 0.166451 Mg\n",
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}