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{
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{
"id": "mp-1111790",
"created_at": "2022-09-04T14:46:22.160886Z",
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{
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{
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"created_at": "2022-09-04T14:43:52.177030Z",
"structure_string": "Li2 Mg1 Ge1\n1.0\n0.000000 3.164145 3.164145\n3.164145 0.000000 3.164145\n3.164145 3.164145 0.000000\nLi Mg Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ge\n",
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"formula_full": "Li2 Mg1 Ge1",
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{
"id": "mp-962",
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"structure_string": "Sm2 Zn4\n1.0\n-2.279272 3.668062 3.793022\n2.279272 -3.668062 3.793022\n2.279272 3.668062 -3.793022\nSm Zn\n2 4\ndirect\n0.216384 0.466384 0.750000 Sm\n0.783616 0.533616 0.250000 Sm\n0.214831 0.165734 0.049096 Zn\n0.785169 0.834266 0.950904 Zn\n0.616638 0.165734 0.450904 Zn\n0.383362 0.834266 0.549096 Zn\n",
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"formula_full": "Sm2 Zn4",
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{
"id": "mp-1180954",
"created_at": "2022-09-04T14:43:07.678287Z",
"structure_string": "K6 Tc3\n1.0\n10.750721 0.048795 0.000000\n-5.333103 9.334794 0.000000\n0.000000 0.000000 2.832412\nK Tc\n6 3\ndirect\n0.353528 0.353528 0.000000 K\n0.650189 0.001435 0.000000 K\n0.001435 0.650189 0.000000 K\n0.683113 0.683113 0.500000 K\n0.312346 0.001212 0.500000 K\n0.001212 0.312346 0.500000 K\n0.995201 0.995201 0.000000 Tc\n0.668320 0.334754 0.500000 Tc\n0.334754 0.668320 0.500000 Tc\n",
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{
"id": "mp-23218",
"created_at": "2022-09-04T14:43:40.588667Z",
"structure_string": "As2 I6\n1.0\n7.770581 -3.712400 0.000000\n7.770581 3.712400 0.000000\n5.996979 0.000000 6.180621\nAs I\n2 6\ndirect\n0.180251 0.180251 0.180251 As\n0.819749 0.819749 0.819749 As\n0.057891 0.433588 0.778052 I\n0.433588 0.778052 0.057891 I\n0.778052 0.057891 0.433588 I\n0.942109 0.566412 0.221948 I\n0.566412 0.221948 0.942109 I\n0.221948 0.942109 0.566412 I\n",
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"formula_full": "As2 I6",
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"updated_at": "2021-11-28T01:36:15.111000Z",
"spacegroup": 148
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{
"id": "mp-1215537",
"created_at": "2022-09-04T14:43:59.668101Z",
"structure_string": "Yb1 Zn1 Ga3\n1.0\n4.216108 0.000000 0.000000\n0.000000 4.216108 0.000000\n2.108053 2.108053 5.490438\nYb Zn Ga\n1 1 3\ndirect\n0.999797 0.999797 0.000406 Yb\n0.388214 0.388214 0.223571 Zn\n0.608639 0.608639 0.782722 Ga\n0.751675 0.251675 0.496650 Ga\n0.251675 0.751675 0.496650 Ga\n",
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{
"id": "mp-1103314",
"created_at": "2022-09-04T14:46:23.871032Z",
"structure_string": "Sr4 Mg4 Pb4\n1.0\n0.000000 -5.024909 0.000000\n-8.317016 0.000000 0.000000\n0.000000 0.000000 -9.066083\nSr Mg Pb\n4 4 4\ndirect\n0.750000 0.988871 0.188549 Sr\n0.750000 0.488871 0.311451 Sr\n0.250000 0.011129 0.811451 Sr\n0.250000 0.511129 0.688549 Sr\n0.750000 0.855013 0.566424 Mg\n0.750000 0.355013 0.933576 Mg\n0.250000 0.144987 0.433576 Mg\n0.250000 0.644987 0.066424 Mg\n0.750000 0.222392 0.609046 Pb\n0.750000 0.722392 0.890954 Pb\n0.250000 0.777608 0.390954 Pb\n0.250000 0.277608 0.109046 Pb\n",
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"density": 5.594412527534173,
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{
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"structure_string": "Te16 I8\n1.0\n4.164434 0.000000 0.000000\n0.000000 14.119191 0.000000\n0.000000 0.000000 17.074691\nTe I\n16 8\ndirect\n0.250000 0.230267 0.920055 Te\n0.750000 0.769733 0.079945 Te\n0.750000 0.730267 0.579945 Te\n0.250000 0.269733 0.420055 Te\n0.750000 0.087210 0.903240 Te\n0.250000 0.912790 0.096760 Te\n0.250000 0.587210 0.596760 Te\n0.750000 0.412790 0.403240 Te\n0.750000 0.062654 0.730813 Te\n0.250000 0.937346 0.269187 Te\n0.250000 0.562654 0.769187 Te\n0.750000 0.437346 0.230813 Te\n0.250000 0.198326 0.693553 Te\n0.750000 0.801674 0.306447 Te\n0.750000 0.698326 0.806447 Te\n0.250000 0.301674 0.193553 Te\n0.750000 0.389467 0.943633 I\n0.250000 0.610533 0.056367 I\n0.250000 0.889467 0.556367 I\n0.750000 0.110533 0.443633 I\n0.750000 0.357769 0.653793 I\n0.250000 0.642231 0.346207 I\n0.250000 0.857769 0.846207 I\n0.750000 0.142231 0.153793 I\n",
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{
"id": "mp-1111606",
"created_at": "2022-09-04T14:39:33.755165Z",
"structure_string": "K2 Rb1 As1 I6\n1.0\n0.000000 6.320178 6.320178\n6.320178 0.000000 6.320178\n6.320178 6.320178 0.000000\nK Rb As I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 As\n0.772845 0.227155 0.227155 I\n0.227155 0.227155 0.772845 I\n0.227155 0.772845 0.772845 I\n0.227155 0.772845 0.227155 I\n0.772845 0.227155 0.772845 I\n0.772845 0.772845 0.227155 I\n",
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{
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{
"id": "mp-723254",
"created_at": "2022-09-04T14:43:38.063422Z",
"structure_string": "Na11 Zr8 Si7 P5 O48\n1.0\n9.146530 0.000000 0.000000\n-4.547634 7.951934 0.000000\n-0.063341 -5.213224 15.353407\nNa Zr Si P O\n11 8 7 5 48\ndirect\n0.914390 0.406520 0.843841 Na\n0.744794 0.527344 0.738554 Na\n0.504023 0.643262 0.880045 Na\n0.410766 0.401073 0.340659 Na\n0.995354 0.366207 0.622504 Na\n0.239431 0.516212 0.242704 Na\n0.145398 0.868961 0.927280 Na\n0.025054 0.649862 0.376022 Na\n0.512681 0.376077 0.117053 Na\n0.480684 0.455559 0.512451 Na\n0.670277 0.931585 0.411238 Na\n0.133536 0.210950 0.718826 Zr\n0.373599 0.200081 0.973681 Zr\n0.639757 0.214857 0.216028 Zr\n0.120527 0.795186 0.530304 Zr\n0.876648 0.198714 0.476129 Zr\n0.376199 0.795299 0.775408 Zr\n0.624995 0.797224 0.027739 Zr\n0.871196 0.797668 0.276821 Zr\n0.869242 0.708797 0.877032 Si\n0.326896 0.700907 0.624568 Si\n0.907744 0.987567 0.632402 Si\n0.600074 0.015136 0.869042 Si\n0.368977 0.706592 0.378583 Si\n0.819362 0.702502 0.127174 Si\n0.093096 0.006549 0.370766 Si\n0.171606 0.292763 0.873390 P\n0.635294 0.298785 0.618158 P\n0.399717 0.983503 0.132379 P\n0.671029 0.295687 0.373081 P\n0.135987 0.298577 0.120688 P\n0.932763 0.089830 0.955929 O\n0.283696 0.691070 0.711240 O\n0.078262 0.728499 0.850687 O\n0.761326 0.691065 0.969836 O\n0.434177 0.092785 0.455387 O\n0.689445 0.505604 0.886650 O\n0.941554 0.905911 0.804804 O\n0.316168 0.518166 0.621438 O\n0.777103 0.696556 0.213341 O\n0.093188 0.158675 0.632488 O\n0.954874 0.849116 0.610705 O\n0.573023 0.718325 0.357076 O\n0.572018 0.871296 0.945683 O\n0.345514 0.312136 0.878179 O\n0.863147 0.188503 0.779686 O\n0.656999 0.837751 0.726078 O\n0.133126 0.672221 0.625548 O\n0.927795 0.127037 0.556526 O\n0.261797 0.688176 0.470456 O\n0.541208 0.146842 0.894672 O\n0.429028 0.868616 0.858144 O\n0.196920 0.511135 0.382284 O\n0.190030 0.472995 0.868606 O\n0.456799 0.911780 0.304035 O\n0.553648 0.102680 0.687409 O\n0.796612 0.512300 0.128928 O\n0.800097 0.476572 0.616182 O\n0.562756 0.135290 0.139059 O\n0.449096 0.855693 0.111473 O\n0.759034 0.333554 0.527515 O\n0.069669 0.865870 0.445956 O\n0.849008 0.314417 0.373876 O\n0.352585 0.172605 0.279543 O\n0.158046 0.833449 0.221229 O\n0.628410 0.678383 0.127198 O\n0.419767 0.115787 0.060906 O\n0.444167 0.285428 0.639155 O\n0.039613 0.145234 0.391796 O\n0.911080 0.848411 0.365388 O\n0.219088 0.294548 0.792468 O\n0.687420 0.474334 0.372991 O\n0.061827 0.106185 0.190705 O\n0.300136 0.480960 0.117240 O\n0.576080 0.923748 0.536841 O\n0.257503 0.327552 0.032114 O\n0.935616 0.272003 0.147266 O\n0.712780 0.305580 0.291461 O\n0.071667 0.919322 0.039275 O\n",
"nsites": 79,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.125879915297187,
"density_atomic": 0.07074458423928419,
"volume": 1116.6932543245,
"volume_molar": 8.512511345929896,
"formula_full": "Na11 Zr8 Si7 P5 O48",
"formula_reduced": "Na11Zr8Si7P5O48",
"formula_anonymous": "A5B7C8D11E48",
"energy": -220.24961484,
"energy_per_atom": -2.787969808101266,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.92961484000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.013157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.787000Z",
"spacegroup": 1
}
]
}