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{
"id": "mp-1110721",
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"structure_string": "Rb2 Nd1 Cu1 Br6\n1.0\n0.000000 5.577750 5.577750\n5.577750 0.000000 5.577750\n5.577750 5.577750 0.000000\nRb Nd Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cu\n0.758630 0.241370 0.241370 Br\n0.241370 0.241370 0.758630 Br\n0.241370 0.758630 0.758630 Br\n0.241370 0.758630 0.241370 Br\n0.758630 0.241370 0.758630 Br\n0.758630 0.758630 0.241370 Br\n",
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"spacegroup": 225
},
{
"id": "mp-1110688",
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"structure_string": "Rb2 Nd1 Cu1 Cl6\n1.0\n0.000000 5.293452 5.293452\n5.293452 0.000000 5.293452\n5.293452 5.293452 0.000000\nRb Nd Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cu\n0.757954 0.242046 0.242046 Cl\n0.242046 0.242046 0.757954 Cl\n0.242046 0.757954 0.757954 Cl\n0.242046 0.757954 0.242046 Cl\n0.757954 0.242046 0.757954 Cl\n0.757954 0.757954 0.242046 Cl\n",
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"elements": [
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],
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"volume": 296.6517629849592,
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"formula_full": "Rb2 Nd1 Cu1 Cl6",
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"updated_at": "2021-11-28T01:37:28.924000Z",
"spacegroup": 225
},
{
"id": "mp-1110660",
"created_at": "2022-09-04T14:39:44.705411Z",
"structure_string": "Rb2 Nd1 Cu1 F6\n1.0\n6.443258 -0.000000 -0.000000\n3.221629 5.580025 -0.000000\n3.221629 1.860008 5.260898\nRb Nd Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cu\n0.250198 0.749802 0.250198 F\n0.749802 0.749802 0.250198 F\n0.749802 0.250198 0.749802 F\n0.749802 0.250198 0.250198 F\n0.250198 0.749802 0.749802 F\n0.250198 0.250198 0.749802 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cu-F-Nd-Rb",
"density": 4.325561278954011,
"density_atomic": 0.052868678141457494,
"volume": 189.14791047439488,
"volume_molar": 11.390753413366843,
"formula_full": "Rb2 Nd1 Cu1 F6",
"formula_reduced": "Rb2NdCuF6",
"formula_anonymous": "ABC2D6",
"energy": -53.20824795,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.297000Z",
"spacegroup": 225
},
{
"id": "mp-1110764",
"created_at": "2022-09-04T14:39:21.747774Z",
"structure_string": "Rb2 Nd1 Cu1 I6\n1.0\n0.000000 5.989462 5.989462\n5.989462 0.000000 5.989462\n5.989462 5.989462 0.000000\nRb Nd Cu I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cu\n0.759662 0.240338 0.240338 I\n0.240338 0.240338 0.759662 I\n0.240338 0.759662 0.759662 I\n0.240338 0.759662 0.240338 I\n0.759662 0.240338 0.759662 I\n0.759662 0.759662 0.240338 I\n",
"nsites": 10,
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"elements": [
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"Cu",
"I"
],
"chemical_system": "Cu-I-Nd-Rb",
"density": 4.405729323419465,
"density_atomic": 0.023270545429663964,
"volume": 429.72778743950585,
"volume_molar": 25.878812244440642,
"formula_full": "Rb2 Nd1 Cu1 I6",
"formula_reduced": "Rb2NdCuI6",
"formula_anonymous": "ABC2D6",
"energy": -33.52640476,
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"updated_at": "2021-11-28T01:34:27.868000Z",
"spacegroup": 225
},
{
"id": "mp-10834",
"created_at": "2022-09-04T14:46:22.541354Z",
"structure_string": "Rb2 Nd4 Cu2 S8\n1.0\n2.048045 -7.083486 0.000000\n2.048045 7.083486 0.000000\n0.000000 0.000000 14.081777\nRb Nd Cu S\n2 4 2 8\ndirect\n0.105949 0.894051 0.250000 Rb\n0.894051 0.105949 0.750000 Rb\n0.634457 0.365543 0.938514 Nd\n0.365543 0.634457 0.438514 Nd\n0.634457 0.365543 0.561486 Nd\n0.365543 0.634457 0.061486 Nd\n0.164650 0.835350 0.750000 Cu\n0.835350 0.164650 0.250000 Cu\n0.000000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.424202 0.575798 0.250000 S\n0.575798 0.424202 0.750000 S\n0.740006 0.259994 0.387227 S\n0.259994 0.740006 0.887227 S\n0.259994 0.740006 0.612773 S\n0.740006 0.259994 0.112773 S\n",
"nsites": 16,
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"elements": [
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"Nd",
"Cu",
"S"
],
"chemical_system": "Cu-Nd-Rb-S",
"density": 4.598706051804374,
"density_atomic": 0.03916029815924802,
"volume": 408.57707300733284,
"volume_molar": 15.378179030993467,
"formula_full": "Rb2 Nd4 Cu2 S8",
"formula_reduced": "RbNd2CuS4",
"formula_anonymous": "ABC2D4",
"energy": -92.27079856,
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"updated_at": "2021-11-28T01:37:30.435000Z",
"spacegroup": 63
},
{
"id": "mp-1209247",
"created_at": "2022-09-04T14:43:14.044156Z",
"structure_string": "Rb2 Nd2 Mo4 O16\n1.0\n5.374757 5.482428 0.000000\n-5.374757 5.482428 0.000000\n0.000000 5.215230 5.940084\nRb Nd Mo O\n2 2 4 16\ndirect\n0.199479 0.800521 0.750000 Rb\n0.800521 0.199479 0.250000 Rb\n0.770125 0.229875 0.750000 Nd\n0.229875 0.770125 0.250000 Nd\n0.692938 0.695476 0.762208 Mo\n0.307062 0.304524 0.237792 Mo\n0.304524 0.307062 0.737792 Mo\n0.695476 0.692938 0.262208 Mo\n0.616241 0.763671 0.563519 O\n0.383759 0.236329 0.436481 O\n0.236329 0.383759 0.936481 O\n0.763671 0.616241 0.063519 O\n0.384674 0.074224 0.868488 O\n0.615326 0.925776 0.131512 O\n0.925776 0.615326 0.631512 O\n0.074224 0.384674 0.368488 O\n0.581026 0.369329 0.974611 O\n0.418974 0.630671 0.025389 O\n0.630671 0.418974 0.525389 O\n0.369329 0.581026 0.474611 O\n0.793075 0.946029 0.691482 O\n0.206925 0.053971 0.308518 O\n0.053971 0.206925 0.808518 O\n0.946029 0.793075 0.191482 O\n",
"nsites": 24,
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"elements": [
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"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O-Rb",
"density": 5.213862947165286,
"density_atomic": 0.06855780252087337,
"volume": 350.0695634562218,
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"formula_full": "Rb2 Nd2 Mo4 O16",
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"updated_at": "2021-11-28T01:36:07.201000Z",
"spacegroup": 15
},
{
"id": "mp-1200745",
"created_at": "2022-09-04T14:45:08.773864Z",
"structure_string": "Rb4 Nd4 Mo8 O32\n1.0\n5.265493 0.000000 0.000000\n0.000000 8.435246 0.000000\n0.000000 0.000000 18.993621\nRb Nd Mo O\n4 4 8 32\ndirect\n0.500000 0.250000 0.731290 Rb\n0.000000 0.750000 0.768710 Rb\n0.500000 0.750000 0.268710 Rb\n0.000000 0.250000 0.231290 Rb\n0.000000 0.250000 0.992759 Nd\n0.500000 0.750000 0.507241 Nd\n0.000000 0.750000 0.007241 Nd\n0.500000 0.250000 0.492759 Nd\n0.523854 0.981134 0.898976 Mo\n0.976146 0.481134 0.601024 Mo\n0.023854 0.018866 0.601024 Mo\n0.476146 0.518866 0.898976 Mo\n0.476146 0.018866 0.101024 Mo\n0.023854 0.518866 0.398976 Mo\n0.976146 0.981134 0.398976 Mo\n0.523854 0.481134 0.101024 Mo\n0.727617 0.151970 0.899985 O\n0.772383 0.651970 0.600015 O\n0.227617 0.848030 0.600015 O\n0.272383 0.348030 0.899985 O\n0.272383 0.848030 0.100015 O\n0.227617 0.348030 0.399985 O\n0.772383 0.151970 0.399985 O\n0.727617 0.651970 0.100015 O\n0.736459 0.812263 0.908709 O\n0.763541 0.312263 0.591291 O\n0.236459 0.187737 0.591291 O\n0.263541 0.687737 0.908709 O\n0.263541 0.187737 0.091291 O\n0.236459 0.687737 0.408709 O\n0.763541 0.812263 0.408709 O\n0.736459 0.312263 0.091291 O\n0.256776 0.004331 0.962626 O\n0.243224 0.504331 0.537374 O\n0.756776 0.995669 0.537374 O\n0.743224 0.495669 0.962626 O\n0.743224 0.995669 0.037374 O\n0.756776 0.495669 0.462626 O\n0.243224 0.004331 0.462626 O\n0.256776 0.504331 0.037374 O\n0.401944 0.973437 0.812993 O\n0.098056 0.473437 0.687007 O\n0.901944 0.026563 0.687007 O\n0.598056 0.526563 0.812993 O\n0.598056 0.026563 0.187007 O\n0.901944 0.526563 0.312993 O\n0.098056 0.973437 0.312993 O\n0.401944 0.473437 0.187007 O\n",
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],
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"formula_full": "Rb4 Nd4 Mo8 O32",
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},
{
"id": "mp-1201325",
"created_at": "2022-09-04T14:39:46.221514Z",
"structure_string": "Rb10 Nd4 N22 O68\n1.0\n7.453995 8.012821 0.000000\n-7.453995 8.012821 0.000000\n0.000000 4.546089 13.838578\nRb Nd N O\n10 4 22 68\ndirect\n0.366256 0.633744 0.750000 Rb\n0.633744 0.366256 0.250000 Rb\n0.895572 0.734284 0.765974 Rb\n0.265716 0.104428 0.734026 Rb\n0.104428 0.265716 0.234026 Rb\n0.734284 0.895572 0.265974 Rb\n0.787548 0.557583 0.528430 Rb\n0.442417 0.212452 0.971570 Rb\n0.212452 0.442417 0.471570 Rb\n0.557583 0.787548 0.028430 Rb\n0.707056 0.110945 0.618410 Nd\n0.889055 0.292944 0.881590 Nd\n0.292944 0.889055 0.381590 Nd\n0.110945 0.707056 0.118410 Nd\n0.112954 0.427996 0.733022 N\n0.572004 0.887046 0.766978 N\n0.887046 0.572004 0.266978 N\n0.427996 0.112954 0.233022 N\n0.075895 0.735834 0.524878 N\n0.264166 0.924105 0.975122 N\n0.924105 0.264166 0.475122 N\n0.735834 0.075895 0.024878 N\n0.901685 0.098315 0.750000 N\n0.098315 0.901685 0.250000 N\n0.250929 0.533098 0.991353 N\n0.466902 0.749071 0.508647 N\n0.749071 0.466902 0.008647 N\n0.533098 0.250929 0.491353 N\n0.227559 0.091863 0.496577 N\n0.908137 0.772441 0.003423 N\n0.772441 0.908137 0.503423 N\n0.091863 0.227559 0.996577 N\n0.707561 0.472959 0.779594 N\n0.527041 0.292439 0.720406 N\n0.292439 0.527041 0.220406 N\n0.472959 0.707561 0.279594 N\n0.066160 0.330234 0.720679 O\n0.669766 0.933840 0.779321 O\n0.933840 0.669766 0.279321 O\n0.330234 0.066160 0.220679 O\n0.060658 0.469319 0.808206 O\n0.530681 0.939342 0.691794 O\n0.939342 0.530681 0.191794 O\n0.469319 0.060658 0.308206 O\n0.205776 0.479759 0.674121 O\n0.520241 0.794224 0.825879 O\n0.794224 0.520241 0.325879 O\n0.479759 0.205776 0.174121 O\n0.865698 0.289891 0.555838 O\n0.710109 0.134302 0.944162 O\n0.134302 0.710109 0.444162 O\n0.289891 0.865698 0.055838 O\n0.096160 0.840968 0.540322 O\n0.159032 0.903840 0.959678 O\n0.903840 0.159032 0.459678 O\n0.840968 0.096160 0.040322 O\n0.003619 0.657548 0.584929 O\n0.342452 0.996381 0.915071 O\n0.996381 0.342452 0.415071 O\n0.657548 0.003619 0.084929 O\n0.912627 0.027881 0.690974 O\n0.972119 0.087373 0.809026 O\n0.087373 0.972119 0.309026 O\n0.027881 0.912627 0.190974 O\n0.815755 0.184245 0.750000 O\n0.184245 0.815755 0.250000 O\n0.493614 0.174566 0.571942 O\n0.825434 0.506386 0.928058 O\n0.506386 0.825434 0.428058 O\n0.174566 0.493614 0.071942 O\n0.348238 0.736129 0.536918 O\n0.263871 0.651762 0.963082 O\n0.651762 0.263871 0.463082 O\n0.736129 0.348238 0.036918 O\n0.309973 0.459388 0.942415 O\n0.540612 0.690027 0.557585 O\n0.690027 0.540612 0.057585 O\n0.459388 0.309973 0.442415 O\n0.001704 0.703796 0.974689 O\n0.296204 0.998296 0.525311 O\n0.998296 0.296204 0.025311 O\n0.703796 0.001704 0.474689 O\n0.795632 0.896574 0.587624 O\n0.103426 0.204368 0.912376 O\n0.204368 0.103426 0.412376 O\n0.896574 0.795632 0.087624 O\n0.183710 0.168184 0.547855 O\n0.831816 0.816290 0.952145 O\n0.816290 0.831816 0.452145 O\n0.168184 0.183710 0.047855 O\n0.613858 0.337115 0.648190 O\n0.662885 0.386142 0.851810 O\n0.386142 0.662885 0.351810 O\n0.337115 0.613858 0.148190 O\n0.534207 0.173930 0.756863 O\n0.826070 0.465793 0.743137 O\n0.465793 0.826070 0.243137 O\n0.173930 0.534207 0.256863 O\n0.642387 0.562102 0.745505 O\n0.437898 0.357613 0.754495 O\n0.357613 0.437898 0.254495 O\n0.562102 0.642387 0.245505 O\n0.156062 0.843938 0.750000 O\n0.843938 0.156062 0.250000 O\n",
"nsites": 104,
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"elements": [
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],
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"formula_full": "Rb10 Nd4 N22 O68",
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"energy": -693.60857116,
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},
{
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