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{
"id": "mp-1182808",
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"structure_string": "Cr4 P8 H64 N12 O40\n1.0\n10.204620 0.000000 0.000000\n0.000000 7.991649 0.000000\n0.000000 3.851801 14.915147\nCr P H N O\n4 8 64 12 40\ndirect\n0.689644 0.655618 0.568000 Cr\n0.189644 0.344382 0.932000 Cr\n0.310356 0.344382 0.432000 Cr\n0.810356 0.655618 0.068000 Cr\n0.777319 0.308638 0.504094 P\n0.277319 0.691362 0.995906 P\n0.222681 0.691362 0.495906 P\n0.722681 0.308638 0.004094 P\n0.887333 0.351319 0.674420 P\n0.387333 0.648681 0.825580 P\n0.112667 0.648681 0.325580 P\n0.612667 0.351319 0.174420 P\n0.063399 0.491051 0.608890 H\n0.563399 0.508949 0.891110 H\n0.936601 0.508949 0.391110 H\n0.436601 0.491051 0.108890 H\n0.461005 0.811908 0.494163 H\n0.961005 0.188092 0.005837 H\n0.538995 0.188092 0.505837 H\n0.038995 0.811908 0.994163 H\n0.573207 0.828985 0.413979 H\n0.073207 0.171015 0.086021 H\n0.426793 0.171015 0.586021 H\n0.926793 0.828985 0.913979 H\n0.732513 0.805832 0.703119 H\n0.232513 0.194168 0.796881 H\n0.267487 0.194168 0.296881 H\n0.767487 0.805832 0.203119 H\n0.580182 0.847004 0.668043 H\n0.080182 0.152996 0.831957 H\n0.419818 0.152996 0.331957 H\n0.919818 0.847004 0.168043 H\n0.700111 0.958900 0.609248 H\n0.200111 0.041100 0.890752 H\n0.299889 0.041100 0.390752 H\n0.799889 0.958900 0.109248 H\n0.470433 0.602218 0.663327 H\n0.970433 0.397782 0.836673 H\n0.529567 0.397782 0.336673 H\n0.029567 0.602218 0.163327 H\n0.473844 0.474798 0.594359 H\n0.973844 0.525202 0.905641 H\n0.526156 0.525202 0.405641 H\n0.026156 0.474798 0.094359 H\n0.556973 0.420466 0.691504 H\n0.056973 0.579534 0.808496 H\n0.443027 0.579534 0.308496 H\n0.943027 0.420466 0.191504 H\n0.927868 0.781578 0.514398 H\n0.427868 0.218422 0.985602 H\n0.072132 0.218422 0.485602 H\n0.572132 0.781578 0.014398 H\n0.836729 0.779378 0.427095 H\n0.336729 0.220622 0.072905 H\n0.163271 0.220622 0.572905 H\n0.663271 0.779378 0.927095 H\n0.812702 0.936635 0.478840 H\n0.312702 0.063365 0.021160 H\n0.187298 0.063365 0.521160 H\n0.687298 0.936635 0.978840 H\n0.526505 0.867828 0.266658 H\n0.026505 0.132172 0.233342 H\n0.473495 0.132172 0.733342 H\n0.973495 0.867828 0.766658 H\n0.614810 0.014880 0.290428 H\n0.114810 0.985120 0.209572 H\n0.385190 0.985120 0.709572 H\n0.885190 0.014880 0.790428 H\n0.697820 0.202065 0.787000 H\n0.197820 0.797935 0.713000 H\n0.302180 0.797935 0.213000 H\n0.802180 0.202065 0.287000 H\n0.590669 0.238744 0.851338 H\n0.090669 0.761256 0.648662 H\n0.409331 0.761256 0.148662 H\n0.909331 0.238744 0.351338 H\n0.674621 0.837347 0.647014 N\n0.174621 0.162653 0.852986 N\n0.325379 0.162653 0.352986 N\n0.825379 0.837347 0.147014 N\n0.530089 0.521391 0.638427 N\n0.030089 0.478609 0.861573 N\n0.469911 0.478609 0.361573 N\n0.969911 0.521391 0.138427 N\n0.834727 0.807767 0.488386 N\n0.334727 0.192233 0.011614 N\n0.165273 0.192233 0.511614 N\n0.665273 0.807767 0.988386 N\n0.702112 0.479324 0.495394 O\n0.202112 0.520676 0.004606 O\n0.297888 0.520676 0.504606 O\n0.797888 0.479324 0.995394 O\n0.691704 0.160959 0.491800 O\n0.191704 0.839041 0.008200 O\n0.308296 0.839041 0.508200 O\n0.808296 0.160959 0.991800 O\n0.903168 0.334660 0.447457 O\n0.403168 0.665340 0.052543 O\n0.096832 0.665340 0.552543 O\n0.596832 0.334660 0.947457 O\n0.823302 0.242423 0.610158 O\n0.323302 0.757577 0.889842 O\n0.176698 0.757577 0.389842 O\n0.676698 0.242423 0.110158 O\n0.823044 0.529681 0.655340 O\n0.323044 0.470319 0.844660 O\n0.176956 0.470319 0.344660 O\n0.676956 0.529681 0.155340 O\n0.871115 0.240076 0.769058 O\n0.371115 0.759924 0.730942 O\n0.128885 0.759924 0.230942 O\n0.628885 0.240076 0.269058 O\n0.037759 0.371525 0.651387 O\n0.537759 0.628475 0.848613 O\n0.962241 0.628475 0.348613 O\n0.462241 0.371525 0.151387 O\n0.557237 0.793735 0.481097 O\n0.057237 0.206265 0.018903 O\n0.442763 0.206265 0.518903 O\n0.942763 0.793735 0.981097 O\n0.597942 0.888332 0.306743 O\n0.097942 0.111668 0.193257 O\n0.402058 0.111668 0.693257 O\n0.902058 0.888332 0.806743 O\n0.601414 0.198741 0.795948 O\n0.101414 0.801259 0.704052 O\n0.398586 0.801259 0.204052 O\n0.898586 0.198741 0.295948 O\n",
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"elements": [
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"density_atomic": 0.10523233171200454,
"volume": 1216.3562083780969,
"volume_molar": 5.722709610275618,
"formula_full": "Cr4 P8 H64 N12 O40",
"formula_reduced": "CrP2H16N3O10",
"formula_anonymous": "AB2C3D10E16",
"energy": -776.32083566,
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"band_gap": 3.8385,
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"updated_at": "2021-11-28T01:35:10.508000Z",
"spacegroup": 14
},
{
"id": "mp-1196983",
"created_at": "2022-09-04T14:40:43.307057Z",
"structure_string": "Ba4 Y6 Si4 O16 F10\n1.0\n5.157967 0.000000 0.000000\n0.000000 8.992570 0.000000\n0.000000 0.000000 12.802287\nBa Y Si O F\n4 6 4 16 10\ndirect\n0.141263 0.352078 0.207840 Ba\n0.141263 0.647922 0.792160 Ba\n0.141263 0.147922 0.707840 Ba\n0.141263 0.852078 0.292160 Ba\n0.129306 0.500000 0.500000 Y\n0.129306 0.000000 0.000000 Y\n0.691613 0.323026 0.939594 Y\n0.691613 0.676974 0.060406 Y\n0.691613 0.176974 0.439594 Y\n0.691613 0.823026 0.560406 Y\n0.695992 0.426317 0.657329 Si\n0.695992 0.573683 0.342671 Si\n0.695992 0.073683 0.157329 Si\n0.695992 0.926317 0.842671 Si\n0.382043 0.422012 0.642534 O\n0.382043 0.577988 0.357466 O\n0.382043 0.077988 0.142534 O\n0.382043 0.922012 0.857466 O\n0.852807 0.185835 0.074781 O\n0.852807 0.814165 0.925219 O\n0.852807 0.314165 0.574781 O\n0.852807 0.685835 0.425219 O\n0.820462 0.090373 0.873925 O\n0.820462 0.909627 0.126075 O\n0.820462 0.409627 0.373925 O\n0.820462 0.590373 0.626075 O\n0.798504 0.380197 0.774372 O\n0.798504 0.619803 0.225628 O\n0.798504 0.119803 0.274372 O\n0.798504 0.880197 0.725628 O\n0.976671 0.500000 0.000000 F\n0.976671 0.000000 0.500000 F\n0.523683 0.437550 0.089595 F\n0.523683 0.562450 0.910405 F\n0.523683 0.062450 0.589595 F\n0.523683 0.937550 0.410405 F\n0.294695 0.228619 0.924052 F\n0.294695 0.771381 0.075948 F\n0.294695 0.271381 0.424052 F\n0.294695 0.728619 0.575948 F\n",
"nsites": 40,
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"elements": [
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"density": 4.589057382104204,
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"formula_full": "Ba4 Y6 Si4 O16 F10",
"formula_reduced": "Ba2Y3Si2O8F5",
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"spacegroup": 32
},
{
"id": "mp-15481",
"created_at": "2022-09-04T14:40:58.893760Z",
"structure_string": "Dy8 Cu8 Mo16 O64\n1.0\n9.883930 0.000000 0.000000\n0.000000 10.281959 0.000000\n0.000000 0.000000 14.716684\nDy Cu Mo O\n8 8 16 64\ndirect\n0.778542 0.034513 0.896172 Dy\n0.778542 0.534513 0.603828 Dy\n0.278542 0.465487 0.896172 Dy\n0.721458 0.034513 0.396172 Dy\n0.221458 0.965487 0.103828 Dy\n0.221458 0.465487 0.396172 Dy\n0.721458 0.534513 0.103828 Dy\n0.278542 0.965487 0.603828 Dy\n0.188127 0.316768 0.197587 Cu\n0.688127 0.683232 0.302413 Cu\n0.311873 0.816768 0.802413 Cu\n0.811873 0.183232 0.697587 Cu\n0.811873 0.683232 0.802413 Cu\n0.311873 0.316768 0.697587 Cu\n0.688127 0.183232 0.197587 Cu\n0.188127 0.816768 0.302413 Cu\n0.667312 0.897047 0.653029 Mo\n0.000633 0.781138 0.443100 Mo\n0.500633 0.218862 0.056900 Mo\n0.499367 0.281138 0.556900 Mo\n0.999367 0.718862 0.943100 Mo\n0.999367 0.218862 0.556900 Mo\n0.499367 0.781138 0.943100 Mo\n0.500633 0.718862 0.443100 Mo\n0.000633 0.281138 0.056900 Mo\n0.167312 0.102953 0.846971 Mo\n0.832688 0.397047 0.346971 Mo\n0.332688 0.602953 0.153029 Mo\n0.667312 0.397047 0.846971 Mo\n0.832688 0.897047 0.153029 Mo\n0.167312 0.602953 0.653029 Mo\n0.332688 0.102953 0.346971 Mo\n0.107227 0.328539 0.497150 O\n0.607227 0.671461 0.002850 O\n0.392773 0.828539 0.502850 O\n0.892773 0.171461 0.997150 O\n0.892773 0.671461 0.502850 O\n0.392773 0.328539 0.997150 O\n0.607227 0.171461 0.497150 O\n0.107227 0.828539 0.002850 O\n0.243719 0.989081 0.271547 O\n0.743719 0.010919 0.228453 O\n0.256281 0.489081 0.728453 O\n0.756281 0.510919 0.771547 O\n0.756281 0.010919 0.728453 O\n0.256281 0.989081 0.771547 O\n0.743719 0.510919 0.271547 O\n0.243719 0.489081 0.228453 O\n0.223951 0.766682 0.679500 O\n0.723951 0.233318 0.820500 O\n0.276049 0.266682 0.320500 O\n0.776049 0.733318 0.179500 O\n0.776049 0.233318 0.320500 O\n0.276049 0.766682 0.179500 O\n0.723951 0.733318 0.679500 O\n0.891549 0.320983 0.632723 O\n0.223951 0.266682 0.820500 O\n0.294461 0.572718 0.036946 O\n0.705539 0.927282 0.536946 O\n0.205539 0.072718 0.963054 O\n0.205539 0.572718 0.536946 O\n0.705539 0.427282 0.963054 O\n0.294461 0.072718 0.463054 O\n0.794461 0.927282 0.036946 O\n0.900529 0.628726 0.022365 O\n0.400529 0.371274 0.477635 O\n0.599471 0.128726 0.977635 O\n0.099471 0.871274 0.522365 O\n0.099471 0.371274 0.977635 O\n0.599471 0.628726 0.522365 O\n0.400529 0.871274 0.022365 O\n0.900529 0.128726 0.477635 O\n0.895945 0.388247 0.123307 O\n0.395945 0.611753 0.376693 O\n0.604055 0.888247 0.876693 O\n0.104055 0.111753 0.623307 O\n0.104055 0.611753 0.876693 O\n0.604055 0.388247 0.623307 O\n0.395945 0.111753 0.123307 O\n0.895945 0.888247 0.376693 O\n0.989218 0.088206 0.831354 O\n0.489218 0.911794 0.668646 O\n0.510782 0.588206 0.168646 O\n0.010782 0.411794 0.331354 O\n0.010782 0.911794 0.168646 O\n0.510782 0.088206 0.331354 O\n0.489218 0.411794 0.831354 O\n0.989218 0.588206 0.668646 O\n0.891549 0.820983 0.867277 O\n0.391549 0.179017 0.632723 O\n0.608451 0.320983 0.132723 O\n0.108451 0.679017 0.367277 O\n0.108451 0.179017 0.132723 O\n0.608451 0.820983 0.367277 O\n0.391549 0.679017 0.867277 O\n0.794461 0.427282 0.463054 O\n",
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"volume": 1495.600127281196,
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"formula_full": "Dy8 Cu8 Mo16 O64",
"formula_reduced": "DyCu(MoO4)2",
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"energy": -778.64804101,
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"spacegroup": 61
},
{
"id": "mp-1200592",
"created_at": "2022-09-04T14:40:43.313241Z",
"structure_string": "Cs4 Th4 Mo8 Cl4 O32\n1.0\n10.191819 0.000000 0.000000\n0.000000 9.817978 0.000000\n0.000000 1.061822 10.293966\nCs Th Mo Cl O\n4 4 8 4 32\ndirect\n0.276287 0.994302 0.517422 Cs\n0.776287 0.505698 0.482578 Cs\n0.723713 0.005698 0.482578 Cs\n0.223713 0.494302 0.517422 Cs\n0.465539 0.696257 0.168516 Th\n0.965539 0.803743 0.831484 Th\n0.534461 0.303743 0.831484 Th\n0.034461 0.196257 0.168516 Th\n0.777299 0.504492 0.082421 Mo\n0.277299 0.995508 0.917579 Mo\n0.222701 0.495508 0.917579 Mo\n0.722701 0.004492 0.082421 Mo\n0.090918 0.789566 0.206947 Mo\n0.590918 0.710434 0.793053 Mo\n0.909082 0.210434 0.793053 Mo\n0.409082 0.289566 0.206947 Mo\n0.004844 0.772120 0.564110 Cl\n0.504844 0.727880 0.435890 Cl\n0.995156 0.227880 0.435890 Cl\n0.495156 0.272120 0.564110 Cl\n0.329762 0.595138 0.007267 O\n0.829762 0.904862 0.992733 O\n0.670238 0.404862 0.992733 O\n0.170238 0.095138 0.007267 O\n0.370089 0.883803 0.032773 O\n0.870089 0.616197 0.967227 O\n0.629911 0.116197 0.967227 O\n0.129911 0.383803 0.032773 O\n0.085388 0.798145 0.032123 O\n0.585388 0.701855 0.967877 O\n0.914612 0.201855 0.967877 O\n0.414612 0.298145 0.032123 O\n0.612490 0.889960 0.174964 O\n0.112490 0.610040 0.825036 O\n0.387510 0.110040 0.825036 O\n0.887510 0.389960 0.174964 O\n0.680511 0.587862 0.198110 O\n0.180511 0.912138 0.801890 O\n0.319489 0.412138 0.801890 O\n0.819489 0.087862 0.198110 O\n0.071094 0.962536 0.253812 O\n0.571094 0.537464 0.746188 O\n0.928906 0.037464 0.746188 O\n0.428906 0.462536 0.253812 O\n0.249677 0.719374 0.261889 O\n0.749677 0.780626 0.738111 O\n0.750323 0.280626 0.738111 O\n0.250323 0.219374 0.261889 O\n0.466396 0.820291 0.731164 O\n0.966396 0.679709 0.268836 O\n0.533604 0.179709 0.268836 O\n0.033604 0.320291 0.731164 O\n",
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"formula_full": "Cs4 Th4 Mo8 Cl4 O32",
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{
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