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{
"id": "mp-1180326",
"created_at": "2022-09-04T14:43:06.695795Z",
"structure_string": "Na6 Np2 O12\n1.0\n2.880224 10.477323 0.007787\n-0.003873 10.483512 5.264233\n2.886120 0.008532 5.258505\nNa Np O\n6 2 12\ndirect\n0.586332 0.911335 0.907600 Na\n0.340768 0.657767 0.664167 Na\n0.835330 0.480784 0.631113 Na\n0.049161 0.636339 0.474934 Na\n0.616989 0.197169 0.417792 Na\n0.772963 0.409748 0.202340 Na\n0.261692 0.239111 0.232764 Np\n0.014421 0.985688 0.988457 Np\n0.476452 0.914515 0.560054 O\n0.043307 0.567261 0.909330 O\n0.686709 0.203895 0.773983 O\n0.338813 0.771277 0.206600 O\n0.191805 0.204055 0.006467 O\n0.592026 0.016783 0.196921 O\n0.238346 0.654501 0.062507 O\n0.052157 0.053806 0.657963 O\n0.922612 0.468306 0.261966 O\n0.340452 0.266764 0.466797 O\n0.984160 0.908627 0.327957 O\n0.782927 0.326206 0.905742 O\n",
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{
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"created_at": "2022-09-04T14:42:58.306118Z",
"structure_string": "Zn8 Cu8 Si16 O48\n1.0\n5.275594 0.000000 0.000000\n0.000000 9.143211 0.000000\n0.000000 0.000000 18.480209\nZn Cu Si O\n8 8 16 48\ndirect\n0.616485 0.150582 0.376344 Zn\n0.383515 0.849418 0.623656 Zn\n0.616485 0.650582 0.123656 Zn\n0.116485 0.849418 0.123656 Zn\n0.883515 0.150582 0.876344 Zn\n0.383515 0.349418 0.876344 Zn\n0.116485 0.349418 0.376344 Zn\n0.883515 0.650582 0.623656 Zn\n0.380006 0.991087 0.875855 Cu\n0.619994 0.008913 0.124145 Cu\n0.880006 0.008913 0.624145 Cu\n0.119994 0.991087 0.375855 Cu\n0.380006 0.491087 0.624145 Cu\n0.619994 0.508913 0.375855 Cu\n0.880006 0.508913 0.875855 Cu\n0.119994 0.491087 0.124145 Cu\n0.573167 0.661585 0.773518 Si\n0.721922 0.835603 0.473758 Si\n0.778078 0.835603 0.973758 Si\n0.926833 0.161585 0.226482 Si\n0.073167 0.338415 0.726482 Si\n0.426833 0.838415 0.273518 Si\n0.221922 0.664397 0.473758 Si\n0.721922 0.335603 0.026242 Si\n0.778078 0.335603 0.526242 Si\n0.926833 0.661585 0.273518 Si\n0.426833 0.338415 0.226482 Si\n0.573167 0.161585 0.726482 Si\n0.278078 0.164397 0.526242 Si\n0.073167 0.838415 0.773518 Si\n0.278078 0.664397 0.973758 Si\n0.221922 0.164397 0.026242 Si\n0.914485 0.502239 0.313349 O\n0.312128 0.016490 0.068228 O\n0.085515 0.497761 0.686651 O\n0.713883 0.342412 0.937205 O\n0.213883 0.157588 0.937205 O\n0.927998 0.206942 0.050681 O\n0.936551 0.661703 0.185467 O\n0.063449 0.838297 0.685467 O\n0.713883 0.842412 0.562795 O\n0.936551 0.161703 0.314533 O\n0.414485 0.497761 0.186651 O\n0.786117 0.342412 0.437205 O\n0.687872 0.983510 0.931772 O\n0.436551 0.838297 0.185467 O\n0.585515 0.002239 0.686651 O\n0.312128 0.516490 0.431772 O\n0.414485 0.997761 0.313349 O\n0.161901 0.762705 0.303834 O\n0.338099 0.762705 0.803834 O\n0.572002 0.706942 0.949319 O\n0.786117 0.842412 0.062795 O\n0.563449 0.661703 0.685467 O\n0.812128 0.483510 0.068228 O\n0.161901 0.262705 0.196166 O\n0.286117 0.157588 0.437205 O\n0.563449 0.161703 0.814533 O\n0.687872 0.483510 0.568228 O\n0.213883 0.657588 0.562795 O\n0.187872 0.516490 0.931772 O\n0.661901 0.737295 0.303834 O\n0.085515 0.997761 0.813349 O\n0.838099 0.737295 0.803834 O\n0.838099 0.237295 0.696166 O\n0.812128 0.983510 0.431772 O\n0.286117 0.657588 0.062795 O\n0.187872 0.016490 0.568228 O\n0.338099 0.262705 0.696166 O\n0.072002 0.793058 0.949319 O\n0.427998 0.793058 0.449319 O\n0.661901 0.237295 0.196166 O\n0.427998 0.293058 0.050681 O\n0.572002 0.206942 0.550681 O\n0.072002 0.293058 0.550681 O\n0.436551 0.338297 0.314533 O\n0.585515 0.502239 0.813349 O\n0.927998 0.706942 0.449319 O\n0.063449 0.338297 0.814533 O\n0.914485 0.002239 0.186651 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"Cu",
"Si",
"O"
],
"chemical_system": "Cu-O-Si-Zn",
"density": 4.189455192895771,
"density_atomic": 0.08974556594583022,
"volume": 891.4089421229727,
"volume_molar": 6.710237655234044,
"formula_full": "Zn8 Cu8 Si16 O48",
"formula_reduced": "ZnCu(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -560.97299305,
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"band_gap": 0.3477999999999999,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:36:01.133000Z",
"spacegroup": 61
},
{
"id": "mp-1033383",
"created_at": "2022-09-04T14:43:08.101322Z",
"structure_string": "Mg6 Nb1 C1 O8\n1.0\n9.317316 -0.000000 0.000000\n0.000000 4.190161 0.000000\n0.000000 0.000000 4.190161\nMg Nb C O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.261577 0.000000 0.500000 Mg\n0.738423 -0.000000 0.500000 Mg\n0.261577 0.500000 -0.000000 Mg\n0.738423 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Nb\n0.000000 0.500000 0.500000 C\n0.244525 -0.000000 0.000000 O\n0.755475 0.000000 -0.000000 O\n0.282452 0.500000 0.500000 O\n0.717548 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
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"elements": [
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"Nb",
"C",
"O"
],
"chemical_system": "C-Mg-Nb-O",
"density": 3.8445068679431036,
"density_atomic": 0.09780650428377204,
"volume": 163.588302405515,
"volume_molar": 6.157198648596612,
"formula_full": "Mg6 Nb1 C1 O8",
"formula_reduced": "Mg6NbCO8",
"formula_anonymous": "ABC6D8",
"energy": -103.98960348,
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"updated_at": "2021-11-28T01:36:07.321000Z",
"spacegroup": 123
},
{
"id": "mp-542515",
"created_at": "2022-09-04T14:42:57.863593Z",
"structure_string": "Gd4 Te8 O22\n1.0\n2.612344 6.304854 0.000000\n-2.612344 6.304854 0.000000\n0.000000 4.287041 15.862226\nGd Te O\n4 8 22\ndirect\n0.630144 0.131661 0.037584 Gd\n0.868339 0.369856 0.462416 Gd\n0.369856 0.868339 0.962416 Gd\n0.131661 0.630144 0.537584 Gd\n0.588711 0.152403 0.374297 Te\n0.847597 0.411289 0.125703 Te\n0.411289 0.847597 0.625703 Te\n0.152403 0.588711 0.874297 Te\n0.156109 0.602471 0.199178 Te\n0.397529 0.843891 0.300822 Te\n0.843891 0.397529 0.800822 Te\n0.602471 0.156109 0.699178 Te\n0.683656 0.812371 0.371834 O\n0.187629 0.316344 0.128166 O\n0.316344 0.187629 0.628166 O\n0.812371 0.683656 0.871834 O\n0.249737 0.334763 0.446668 O\n0.665237 0.750263 0.053332 O\n0.750263 0.665237 0.553332 O\n0.334763 0.249737 0.946668 O\n0.819047 0.040402 0.454389 O\n0.959598 0.180953 0.045611 O\n0.180953 0.959598 0.545611 O\n0.040402 0.819047 0.954389 O\n0.443022 0.606606 0.401882 O\n0.393394 0.556978 0.098118 O\n0.556978 0.393394 0.598118 O\n0.606606 0.443022 0.901882 O\n0.092745 0.204012 0.331561 O\n0.795988 0.907255 0.168439 O\n0.907255 0.795988 0.668439 O\n0.204012 0.092745 0.831561 O\n0.145879 0.854121 0.250000 O\n0.854121 0.145879 0.750000 O\n",
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"O"
],
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"density": 6.361615113303349,
"density_atomic": 0.06506978751887287,
"volume": 522.5159216962039,
"volume_molar": 9.254895381751993,
"formula_full": "Gd4 Te8 O22",
"formula_reduced": "Gd2Te4O11",
"formula_anonymous": "A2B4C11",
"energy": -267.81694926,
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"updated_at": "2021-11-28T01:35:55.608000Z",
"spacegroup": 15
},
{
"id": "mp-771774",
"created_at": "2022-09-04T14:42:58.034014Z",
"structure_string": "Na4 Si2 Sn2 C2 O14\n1.0\n6.704972 0.000000 0.000000\n0.000000 5.351069 0.000000\n0.000000 0.201526 9.194572\nNa Si Sn C O\n4 2 2 2 14\ndirect\n0.992692 0.759252 0.775833 Na\n0.507308 0.759252 0.775833 Na\n0.492692 0.240748 0.224167 Na\n0.007308 0.240748 0.224167 Na\n0.750000 0.285770 0.574208 Si\n0.250000 0.714230 0.425792 Si\n0.250000 0.208574 0.639309 Sn\n0.750000 0.791426 0.360691 Sn\n0.250000 0.273652 0.921753 C\n0.750000 0.726348 0.078247 C\n0.750000 0.685894 0.944576 O\n0.250000 0.050468 0.864755 O\n0.250000 0.460394 0.821896 O\n0.946318 0.196545 0.667175 O\n0.553682 0.196545 0.667175 O\n0.250000 0.836743 0.588911 O\n0.750000 0.596170 0.553716 O\n0.250000 0.403830 0.446284 O\n0.750000 0.163257 0.411089 O\n0.446318 0.803455 0.332825 O\n0.053682 0.803455 0.332825 O\n0.750000 0.539606 0.178104 O\n0.750000 0.949532 0.135245 O\n0.250000 0.314106 0.055424 O\n",
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"formula_full": "Na4 Si2 Sn2 C2 O14",
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"updated_at": "2021-11-28T01:36:02.251000Z",
"spacegroup": 11
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{
"id": "mp-720283",
"created_at": "2022-09-04T14:43:06.296769Z",
"structure_string": "K8 H24 Pt4 C16 N16 O12\n1.0\n6.980295 0.000000 0.000000\n0.000000 11.884213 0.000000\n0.000000 0.000000 13.485198\nK H Pt C N O\n8 24 4 16 16 12\ndirect\n0.795822 0.859795 0.343840 K\n0.295822 0.640205 0.156160 K\n0.204178 0.640205 0.843840 K\n0.704178 0.859795 0.656160 K\n0.204178 0.140205 0.656160 K\n0.704178 0.359795 0.843840 K\n0.795822 0.359795 0.156160 K\n0.295822 0.140205 0.343840 K\n0.854601 0.581131 0.011938 H\n0.354601 0.918869 0.488062 H\n0.145399 0.918869 0.511938 H\n0.645399 0.581131 0.988062 H\n0.145399 0.418869 0.988062 H\n0.645399 0.081131 0.511938 H\n0.854601 0.081131 0.488062 H\n0.354601 0.418869 0.011938 H\n0.760861 0.640529 0.219469 H\n0.260861 0.859471 0.280531 H\n0.239139 0.859471 0.719469 H\n0.739139 0.640529 0.780531 H\n0.239139 0.359471 0.780531 H\n0.739139 0.140529 0.719469 H\n0.760861 0.140529 0.280531 H\n0.260861 0.359471 0.219469 H\n0.740457 0.732103 0.140099 H\n0.240457 0.767897 0.359901 H\n0.259543 0.767897 0.640099 H\n0.759543 0.732103 0.859901 H\n0.259543 0.267897 0.859901 H\n0.759543 0.232103 0.640099 H\n0.740457 0.232103 0.359901 H\n0.240457 0.267897 0.140099 H\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.500296 0.833987 0.979804 C\n0.000296 0.666013 0.520196 C\n0.499704 0.666013 0.479804 C\n0.999704 0.833987 0.020196 C\n0.499704 0.166013 0.020196 C\n0.999704 0.333987 0.479804 C\n0.500296 0.333987 0.520196 C\n0.000296 0.166013 0.979804 C\n0.484054 0.975712 0.145789 C\n0.984054 0.524288 0.354211 C\n0.515946 0.524288 0.645789 C\n0.015946 0.975712 0.854211 C\n0.515946 0.024288 0.854211 C\n0.015946 0.475712 0.645789 C\n0.484054 0.475712 0.354211 C\n0.984054 0.024288 0.145789 C\n0.501014 0.735664 0.970007 N\n0.001014 0.764336 0.529993 N\n0.498986 0.764336 0.470007 N\n0.998986 0.735664 0.029993 N\n0.498986 0.264336 0.029993 N\n0.998986 0.235664 0.470007 N\n0.501014 0.235664 0.529993 N\n0.001014 0.264336 0.970007 N\n0.473306 0.961313 0.231962 N\n0.973306 0.538687 0.268038 N\n0.526694 0.538687 0.731962 N\n0.026694 0.961313 0.768038 N\n0.526694 0.038687 0.768038 N\n0.026694 0.461313 0.731962 N\n0.473306 0.461313 0.268038 N\n0.973306 0.038687 0.231962 N\n0.750000 0.527592 0.000000 O\n0.250000 0.972408 0.500000 O\n0.250000 0.472408 0.000000 O\n0.750000 0.027592 0.500000 O\n0.678428 0.704265 0.199913 O\n0.178428 0.795735 0.300087 O\n0.321572 0.795735 0.699913 O\n0.821572 0.704265 0.800087 O\n0.321572 0.295735 0.800087 O\n0.821572 0.204265 0.699913 O\n0.678428 0.204265 0.300087 O\n0.178428 0.295735 0.199913 O\n",
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"density": 2.5614371931314,
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"volume": 1118.6688153314215,
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"formula_full": "K8 H24 Pt4 C16 N16 O12",
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"spacegroup": 60
},
{
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