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{
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{
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{
"id": "mp-1112142",
"created_at": "2022-09-04T14:48:16.485800Z",
"structure_string": "Cs2 Na1 Sb1 Br6\n1.0\n0.000000 5.776707 5.776707\n5.776707 0.000000 5.776707\n5.776707 5.776707 0.000000\nCs Na Sb Br\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 Na\n0.000000 0.000000 0.000000 Sb\n0.755790 0.244210 0.244210 Br\n0.244210 0.244210 0.755790 Br\n0.244210 0.755790 0.755790 Br\n0.244210 0.755790 0.244210 Br\n0.755790 0.244210 0.755790 Br\n0.755790 0.755790 0.244210 Br\n",
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{
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{
"id": "mp-1186018",
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"structure_string": "Na3 Au1\n1.0\n0.000000 3.677781 3.677781\n3.677781 0.000000 3.677781\n3.677781 3.677781 0.000000\nNa Au\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n",
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{
"id": "mp-1207193",
"created_at": "2022-09-04T14:48:17.756252Z",
"structure_string": "Cu1 Te2\n1.0\n-2.011744 -3.484443 0.000000\n-2.011744 3.484443 0.000000\n0.000000 0.000000 -5.098070\nCu Te\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.666667 0.333333 0.727611 Te\n0.333333 0.666667 0.272389 Te\n",
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{
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"structure_string": "Pt1 O1\n1.0\n0.000000 2.312868 2.312868\n2.312868 0.000000 2.312868\n2.312868 2.312868 0.000000\nPt O\n1 1\ndirect\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Ca2 Ti2 Sb2 P6 O24\n1.0\n9.023861 -0.136731 -0.095353\n4.649202 7.735223 -0.095353\n4.649202 2.583688 7.291593\nCa Ti Sb P O\n2 2 2 6 24\ndirect\n0.997108 0.997108 0.997108 Ca\n0.497108 0.497108 0.497108 Ca\n0.150679 0.150679 0.150679 Ti\n0.650679 0.650679 0.650679 Ti\n0.349010 0.349010 0.349010 Sb\n0.849010 0.849010 0.849010 Sb\n0.039547 0.442588 0.767369 P\n0.442588 0.767369 0.039547 P\n0.767369 0.039547 0.442588 P\n0.267369 0.942588 0.539547 P\n0.539547 0.267369 0.942588 P\n0.942588 0.539547 0.267369 P\n0.086390 0.514779 0.326890 O\n0.326890 0.086390 0.514779 O\n0.045053 0.261430 0.930738 O\n0.514779 0.326890 0.086390 O\n0.014779 0.586390 0.826890 O\n0.222002 0.421453 0.610241 O\n0.261430 0.930738 0.045053 O\n0.421453 0.610241 0.222002 O\n0.211000 0.003638 0.370081 O\n0.610241 0.222002 0.421453 O\n0.110241 0.921454 0.722002 O\n0.370081 0.211000 0.003638 O\n0.586390 0.826890 0.014779 O\n0.930738 0.045053 0.261430 O\n0.430738 0.761430 0.545053 O\n0.826890 0.014779 0.586390 O\n0.545053 0.430738 0.761430 O\n0.722002 0.110241 0.921454 O\n0.761430 0.545053 0.430738 O\n0.003638 0.370081 0.211000 O\n0.503638 0.711000 0.870081 O\n0.921454 0.722002 0.110241 O\n0.711000 0.870081 0.503638 O\n0.870081 0.503638 0.711000 O\n",
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"formula_full": "Ca2 Ti2 Sb2 P6 O24",
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{
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"structure_string": "Na1\n1.0\n7.046241 0.000000 0.000000\n0.000000 7.046241 0.000000\n0.000000 0.000000 7.046241\nNa\n1\ndirect\n0.500000 0.500000 0.500000 Na\n",
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{
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"structure_string": "K4 Ce2 Si12 O30\n1.0\n4.418897 8.935736 0.000000\n-4.418897 8.935736 0.000000\n0.000000 8.066868 8.901839\nK Ce Si O\n4 2 12 30\ndirect\n0.902808 0.253955 0.498733 K\n0.746045 0.097192 0.001267 K\n0.097192 0.746045 0.501267 K\n0.253955 0.902808 0.998733 K\n0.167169 0.832831 0.750000 Ce\n0.832831 0.167169 0.250000 Ce\n0.253499 0.196612 0.122886 Si\n0.803388 0.746501 0.377114 Si\n0.563530 0.627538 0.225798 Si\n0.436470 0.372462 0.774202 Si\n0.426623 0.901286 0.355544 Si\n0.196612 0.253499 0.622886 Si\n0.627538 0.563530 0.725798 Si\n0.573377 0.098714 0.644456 Si\n0.372462 0.436470 0.274202 Si\n0.901286 0.426623 0.855544 Si\n0.746501 0.803388 0.877114 Si\n0.098714 0.573377 0.144456 Si\n0.627463 0.774857 0.055446 O\n0.278012 0.531329 0.156540 O\n0.721988 0.468671 0.843460 O\n0.606976 0.393024 0.750000 O\n0.468671 0.721988 0.343460 O\n0.593433 0.921759 0.801411 O\n0.393024 0.606976 0.250000 O\n0.605524 0.866654 0.360615 O\n0.272518 0.567004 0.743382 O\n0.394476 0.133346 0.639385 O\n0.432996 0.727482 0.756618 O\n0.406567 0.078241 0.198589 O\n0.078241 0.406567 0.698589 O\n0.876528 0.908153 0.795032 O\n0.225143 0.372537 0.444554 O\n0.774857 0.627463 0.555446 O\n0.531329 0.278012 0.656540 O\n0.866654 0.605524 0.860615 O\n0.242421 0.937975 0.498525 O\n0.567004 0.272518 0.243382 O\n0.123472 0.091847 0.204968 O\n0.062025 0.757579 0.001475 O\n0.091847 0.123472 0.704968 O\n0.908153 0.876528 0.295032 O\n0.937975 0.242421 0.998525 O\n0.921759 0.593433 0.301411 O\n0.727482 0.432996 0.256618 O\n0.757579 0.062025 0.501475 O\n0.133346 0.394476 0.139385 O\n0.372537 0.225143 0.944554 O\n",
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{
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"structure_string": "Nd4 Ga24 Pd2\n1.0\n6.116604 0.000000 0.000000\n0.000000 6.116604 0.000000\n0.000000 0.000000 15.684534\nNd Ga Pd\n4 24 2\ndirect\n0.750000 0.250000 0.248227 Nd\n0.250000 0.750000 0.248227 Nd\n0.250000 0.750000 0.751773 Nd\n0.750000 0.250000 0.751773 Nd\n0.250000 0.250000 0.185695 Ga\n0.750000 0.750000 0.185695 Ga\n0.750000 0.750000 0.814305 Ga\n0.250000 0.250000 0.814305 Ga\n0.250000 0.250000 0.342249 Ga\n0.750000 0.750000 0.342249 Ga\n0.750000 0.750000 0.657751 Ga\n0.250000 0.250000 0.657751 Ga\n0.500496 0.000496 0.911939 Ga\n0.000496 0.999504 0.911939 Ga\n0.499504 0.500496 0.911939 Ga\n0.999504 0.499504 0.911939 Ga\n0.499504 0.999504 0.088061 Ga\n0.999504 0.000496 0.088061 Ga\n0.500496 0.499504 0.088061 Ga\n0.000496 0.500496 0.088061 Ga\n0.574811 0.074811 0.428821 Ga\n0.074811 0.925189 0.428821 Ga\n0.425189 0.574811 0.428821 Ga\n0.925189 0.425189 0.428821 Ga\n0.425189 0.925189 0.571179 Ga\n0.925189 0.074811 0.571179 Ga\n0.574811 0.425189 0.571179 Ga\n0.074811 0.574811 0.571179 Ga\n0.750000 0.250000 0.000000 Pd\n0.250000 0.750000 0.000000 Pd\n",
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],
"chemical_system": "Ga-Nd-Pd",
"density": 6.97026632077989,
"density_atomic": 0.0511244802606365,
"volume": 586.8030314842853,
"volume_molar": 11.779368179976926,
"formula_full": "Nd4 Ga24 Pd2",
"formula_reduced": "Nd2Ga12Pd",
"formula_anonymous": "AB2C12",
"energy": -114.70665866,
"energy_per_atom": -3.823555288666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -114.70665866,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0002315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:10.221000Z",
"spacegroup": 125
},
{
"id": "mp-1214846",
"created_at": "2022-09-04T14:48:19.945585Z",
"structure_string": "Ba4 H24 C8 N16 O20\n1.0\n11.633489 0.000000 0.000000\n0.000000 6.797050 0.000000\n0.000000 0.124344 10.183835\nBa H C N O\n4 24 8 16 20\ndirect\n0.692057 0.907050 0.578880 Ba\n0.307943 0.092950 0.421120 Ba\n0.192057 0.092950 0.921120 Ba\n0.807943 0.907050 0.078880 Ba\n0.340586 0.416292 0.670239 H\n0.659414 0.583708 0.329761 H\n0.840586 0.583708 0.829761 H\n0.159414 0.416292 0.170239 H\n0.024464 0.694597 0.840122 H\n0.975536 0.305403 0.159878 H\n0.524464 0.305403 0.659878 H\n0.475536 0.694597 0.340122 H\n0.308751 0.532468 0.884008 H\n0.691249 0.467532 0.115992 H\n0.808751 0.467532 0.615992 H\n0.191249 0.532468 0.384008 H\n0.196382 0.554902 0.802249 H\n0.803618 0.445098 0.197751 H\n0.696382 0.445098 0.697751 H\n0.303618 0.554902 0.302249 H\n0.411658 0.543972 0.571541 H\n0.588342 0.456028 0.428459 H\n0.911658 0.456028 0.928459 H\n0.088342 0.543972 0.071541 H\n0.074052 0.755870 0.701879 H\n0.925948 0.244130 0.298121 H\n0.574052 0.244130 0.798121 H\n0.425948 0.755870 0.201879 H\n0.399815 0.879844 0.694220 C\n0.600185 0.120156 0.305780 C\n0.899815 0.120156 0.805780 C\n0.100185 0.879844 0.194220 C\n0.453846 0.820242 0.820948 C\n0.546154 0.179758 0.179052 C\n0.953846 0.179758 0.679052 C\n0.046154 0.820242 0.320948 C\n0.397510 0.811246 0.936576 N\n0.602490 0.188754 0.063424 N\n0.897510 0.188754 0.563424 N\n0.102490 0.811246 0.436576 N\n0.065916 0.221344 0.664678 N\n0.934084 0.778656 0.335322 N\n0.565916 0.778656 0.835322 N\n0.434084 0.221344 0.164678 N\n0.021555 0.762363 0.524752 N\n0.978445 0.237637 0.475248 N\n0.521555 0.237637 0.975248 N\n0.478445 0.762363 0.024752 N\n0.079555 0.255281 0.535517 N\n0.920445 0.744719 0.464483 N\n0.579555 0.744719 0.964483 N\n0.420445 0.255281 0.035517 N\n0.096070 0.740788 0.796167 O\n0.903930 0.259212 0.203833 O\n0.596070 0.259212 0.703833 O\n0.403930 0.740788 0.296167 O\n0.392164 0.406007 0.592477 O\n0.607836 0.593993 0.407523 O\n0.892164 0.593993 0.907523 O\n0.107836 0.406007 0.092477 O\n0.449531 0.825969 0.588265 O\n0.550469 0.174031 0.411735 O\n0.949531 0.174031 0.911735 O\n0.050469 0.825969 0.088265 O\n0.262506 0.462985 0.819031 O\n0.737494 0.537015 0.180969 O\n0.762506 0.537015 0.680969 O\n0.237494 0.462985 0.319031 O\n0.309349 0.983214 0.697389 O\n0.690651 0.016786 0.302611 O\n0.809349 0.016786 0.802611 O\n0.190651 0.983214 0.197389 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Ba",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ba-C-H-N-O",
"density": 2.502714221107208,
"density_atomic": 0.08941094685234059,
"volume": 805.2705237414135,
"volume_molar": 6.735350616457936,
"formula_full": "Ba4 H24 C8 N16 O20",
"formula_reduced": "BaH6C2N4O5",
"formula_anonymous": "AB2C4D5E6",
"energy": -479.93548253,
"energy_per_atom": -6.665770590694445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.41948253,
"band_gap": 4.3081,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.057000Z",
"spacegroup": 14
}
]
}