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{
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{
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{
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"structure_string": "K4 Zn2 P8 O24\n1.0\n6.352538 5.612205 0.000000\n-6.352538 5.612205 0.000000\n0.000000 1.641959 7.647044\nK Zn P O\n4 2 8 24\ndirect\n0.507088 0.757982 0.416241 K\n0.757982 0.507088 0.916241 K\n0.468159 0.199931 0.591598 K\n0.199931 0.468159 0.091598 K\n0.150900 0.841742 0.757793 Zn\n0.841742 0.150900 0.257793 Zn\n0.815848 0.965312 0.668024 P\n0.965312 0.815848 0.168024 P\n0.503595 0.827090 0.927425 P\n0.827090 0.503595 0.427425 P\n0.505397 0.132755 0.084089 P\n0.132755 0.505397 0.584089 P\n0.188440 0.036230 0.320406 P\n0.036230 0.188440 0.820406 P\n0.489377 0.659448 0.023025 O\n0.659448 0.489377 0.523025 O\n0.395872 0.869923 0.795419 O\n0.869923 0.395872 0.295419 O\n0.688860 0.877557 0.836515 O\n0.877557 0.688860 0.336515 O\n0.492112 0.940984 0.078838 O\n0.940984 0.492112 0.578838 O\n0.609436 0.167189 0.220573 O\n0.167189 0.609436 0.720573 O\n0.542394 0.233457 0.907948 O\n0.233457 0.542394 0.407948 O\n0.321663 0.146583 0.166690 O\n0.146583 0.321663 0.666690 O\n0.269336 0.974703 0.470442 O\n0.974703 0.269336 0.970442 O\n0.058339 0.139937 0.345970 O\n0.139937 0.058339 0.845970 O\n0.131028 0.883948 0.229349 O\n0.883948 0.131028 0.729349 O\n0.727801 0.011407 0.518163 O\n0.011407 0.727801 0.018163 O\n0.941950 0.856227 0.649492 O\n0.856227 0.941950 0.149492 O\n",
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{
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{
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"structure_string": "Ce4 H12 C4 S4 O28\n1.0\n7.067268 0.000000 0.000000\n0.000000 7.067268 0.000000\n0.000000 0.000000 12.039620\nCe H C S O\n4 12 4 4 28\ndirect\n0.865588 0.607464 0.723894 Ce\n0.134412 0.392536 0.223894 Ce\n0.607464 0.134412 0.473894 Ce\n0.392536 0.865588 0.973894 Ce\n0.349544 0.523829 0.681390 H\n0.650456 0.476171 0.181390 H\n0.523829 0.650456 0.431390 H\n0.476171 0.349544 0.931390 H\n0.045470 0.885132 0.551783 H\n0.954530 0.114868 0.051783 H\n0.885132 0.954530 0.301783 H\n0.114868 0.045470 0.801783 H\n0.086851 0.685270 0.500829 H\n0.913149 0.314730 0.000829 H\n0.685270 0.913149 0.250829 H\n0.314730 0.086851 0.750829 H\n0.355704 0.606112 0.759152 C\n0.644296 0.393888 0.259152 C\n0.606112 0.644296 0.509152 C\n0.393888 0.355704 0.009152 C\n0.741236 0.110826 0.778258 S\n0.258764 0.889174 0.278258 S\n0.110826 0.258764 0.528258 S\n0.889174 0.741236 0.028258 S\n0.885679 0.960460 0.754302 O\n0.114321 0.039540 0.254302 O\n0.960460 0.114321 0.504302 O\n0.039540 0.885679 0.004302 O\n0.619946 0.047210 0.871014 O\n0.380054 0.952790 0.371014 O\n0.047210 0.380054 0.621014 O\n0.952790 0.619946 0.121014 O\n0.623486 0.147076 0.678499 O\n0.376514 0.852924 0.178499 O\n0.147076 0.376514 0.428499 O\n0.852924 0.623486 0.928499 O\n0.838305 0.287926 0.812651 O\n0.161695 0.712074 0.312651 O\n0.287926 0.161695 0.562651 O\n0.712074 0.838305 0.062651 O\n0.201659 0.647995 0.808067 O\n0.798341 0.352005 0.308067 O\n0.647995 0.798341 0.558067 O\n0.352005 0.201659 0.058067 O\n0.516490 0.654652 0.798005 O\n0.483510 0.345348 0.298005 O\n0.654652 0.483510 0.548005 O\n0.345348 0.516490 0.048005 O\n0.066635 0.751165 0.571355 O\n0.933365 0.248835 0.071355 O\n0.751165 0.933365 0.321355 O\n0.248835 0.066635 0.821355 O\n",
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"structure_string": "Tb22 Cd90\n1.0\n0.000000 10.908442 10.908442\n10.908442 0.000000 10.908442\n10.908442 10.908442 0.000000\nTb Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Tb\n0.013637 0.333461 0.639266 Tb\n0.013637 0.013637 0.639266 Tb\n0.333461 0.013637 0.639266 Tb\n0.013637 0.639266 0.333461 Tb\n0.333461 0.639266 0.013637 Tb\n0.013637 0.639266 0.013637 Tb\n0.639266 0.013637 0.013637 Tb\n0.639266 0.333461 0.013637 Tb\n0.639266 0.013637 0.333461 Tb\n0.333461 0.013637 0.013637 Tb\n0.013637 0.013637 0.333461 Tb\n0.013637 0.333461 0.013637 Tb\n0.250000 0.250000 0.250000 Tb\n0.406384 0.406384 0.780848 Tb\n0.406384 0.780848 0.406384 Tb\n0.780848 0.406384 0.406384 Tb\n0.406384 0.406384 0.406384 Tb\n0.662195 0.662195 0.013415 Tb\n0.662195 0.013415 0.662195 Tb\n0.013415 0.662195 0.662195 Tb\n0.662195 0.662195 0.662195 Tb\n0.083347 0.083347 0.749960 Cd\n0.083347 0.749960 0.083347 Cd\n0.749960 0.083347 0.083347 Cd\n0.083347 0.083347 0.083347 Cd\n0.913316 0.913316 0.260053 Cd\n0.913316 0.260053 0.913316 Cd\n0.260053 0.913316 0.913316 Cd\n0.913316 0.913316 0.913316 Cd\n0.156338 0.156338 0.843662 Cd\n0.843662 0.156338 0.843662 Cd\n0.156338 0.843662 0.843662 Cd\n0.843662 0.843662 0.156338 Cd\n0.156338 0.843662 0.156338 Cd\n0.843662 0.156338 0.156338 Cd\n0.390740 0.200774 0.017746 Cd\n0.390740 0.390740 0.017746 Cd\n0.200774 0.390740 0.017746 Cd\n0.390740 0.017746 0.200774 Cd\n0.200774 0.017746 0.390740 Cd\n0.390740 0.017746 0.390740 Cd\n0.017746 0.390740 0.390740 Cd\n0.017746 0.200774 0.390740 Cd\n0.017746 0.390740 0.200774 Cd\n0.200774 0.390740 0.390740 Cd\n0.390740 0.390740 0.200774 Cd\n0.390740 0.200774 0.390740 Cd\n0.163340 0.163340 0.509981 Cd\n0.163340 0.509981 0.163340 Cd\n0.509981 0.163340 0.163340 Cd\n0.163340 0.163340 0.163340 Cd\n0.263223 0.611602 0.861953 Cd\n0.263223 0.263223 0.861953 Cd\n0.611602 0.263223 0.861953 Cd\n0.263223 0.861953 0.611602 Cd\n0.611602 0.861953 0.263223 Cd\n0.263223 0.861953 0.263223 Cd\n0.861953 0.263223 0.263223 Cd\n0.861953 0.611602 0.263223 Cd\n0.861953 0.263223 0.611602 Cd\n0.611602 0.263223 0.263223 Cd\n0.263223 0.263223 0.611602 Cd\n0.263223 0.611602 0.263223 Cd\n0.500000 0.500000 0.500000 Cd\n0.640593 0.450075 0.268739 Cd\n0.640593 0.640593 0.268739 Cd\n0.450075 0.640593 0.268739 Cd\n0.640593 0.268739 0.450075 Cd\n0.450075 0.268739 0.640593 Cd\n0.640593 0.268739 0.640593 Cd\n0.268739 0.640593 0.640593 Cd\n0.268739 0.450075 0.640593 Cd\n0.268739 0.640593 0.450075 Cd\n0.450075 0.640593 0.640593 Cd\n0.640593 0.640593 0.450075 Cd\n0.640593 0.450075 0.640593 Cd\n0.512491 0.833611 0.141406 Cd\n0.512491 0.512491 0.141406 Cd\n0.833611 0.512491 0.141406 Cd\n0.512491 0.141406 0.833611 Cd\n0.833611 0.141406 0.512491 Cd\n0.512491 0.141406 0.512491 Cd\n0.141406 0.512491 0.512491 Cd\n0.141406 0.833611 0.512491 Cd\n0.141406 0.512491 0.833611 Cd\n0.833611 0.512491 0.512491 Cd\n0.512491 0.512491 0.833611 Cd\n0.512491 0.833611 0.512491 Cd\n0.750000 0.750000 0.750000 Cd\n0.830051 0.830051 0.509847 Cd\n0.830051 0.509847 0.830051 Cd\n0.509847 0.830051 0.830051 Cd\n0.830051 0.830051 0.830051 Cd\n0.911590 0.911590 0.588410 Cd\n0.588410 0.911590 0.588410 Cd\n0.911590 0.588410 0.588410 Cd\n0.588410 0.588410 0.911590 Cd\n0.911590 0.588410 0.911590 Cd\n0.588410 0.911590 0.911590 Cd\n0.763960 0.067636 0.404444 Cd\n0.763960 0.763960 0.404444 Cd\n0.067636 0.763960 0.404444 Cd\n0.763960 0.404444 0.067636 Cd\n0.067636 0.404444 0.763960 Cd\n0.763960 0.404444 0.763960 Cd\n0.404444 0.763960 0.763960 Cd\n0.404444 0.067636 0.763960 Cd\n0.404444 0.763960 0.067636 Cd\n0.067636 0.763960 0.763960 Cd\n0.763960 0.763960 0.067636 Cd\n0.763960 0.067636 0.763960 Cd\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Tb",
"Cd"
],
"chemical_system": "Cd-Tb",
"density": 8.707547621920577,
"density_atomic": 0.043141957483638,
"volume": 2596.0806262088845,
"volume_molar": 13.958895495838258,
"formula_full": "Tb22 Cd90",
"formula_reduced": "Tb11Cd45",
"formula_anonymous": "A11B45",
"energy": -211.84647213,
"energy_per_atom": -1.8914863583035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.84647213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5053458,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.122000Z",
"spacegroup": 216
},
{
"id": "mp-973662",
"created_at": "2022-09-04T14:41:32.259980Z",
"structure_string": "Lu2 Zn1 Cu1\n1.0\n0.000000 3.451773 3.451773\n3.451773 0.000000 3.451773\n3.451773 3.451773 0.000000\nLu Zn Cu\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Zn",
"Cu"
],
"chemical_system": "Cu-Lu-Zn",
"density": 9.667791625045417,
"density_atomic": 0.048629892960157795,
"volume": 82.25393387719727,
"volume_molar": 12.383619196805363,
"formula_full": "Lu2 Zn1 Cu1",
"formula_reduced": "Lu2ZnCu",
"formula_anonymous": "ABC2",
"energy": -15.69339532,
"energy_per_atom": -3.92334883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.69339532,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0006051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.775000Z",
"spacegroup": 225
},
{
"id": "mp-1039208",
"created_at": "2022-09-04T14:41:32.279812Z",
"structure_string": "Ca4 Zn2\n1.0\n7.458488 0.000000 0.000000\n0.000000 7.458488 0.000000\n0.000000 0.000000 3.948378\nCa Zn\n4 2\ndirect\n0.282156 0.282156 0.000000 Ca\n0.717844 0.717844 0.000000 Ca\n0.217844 0.782156 0.500000 Ca\n0.782156 0.217844 0.500000 Ca\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Zn"
],
"chemical_system": "Ca-Zn",
"density": 2.200978214057103,
"density_atomic": 0.027316870029181036,
"volume": 219.64449051412356,
"volume_molar": 22.045500650575608,
"formula_full": "Ca4 Zn2",
"formula_reduced": "Ca2Zn",
"formula_anonymous": "AB2",
"energy": -10.63778266,
"energy_per_atom": -1.7729637766666666,
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"formation_energy": null,
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"energy_uncorrected": -10.63778266,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0006167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.150000Z",
"spacegroup": 136
}
]
}