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{
"id": "mp-1095825",
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{
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{
"id": "mp-1199407",
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"structure_string": "Mg12 C6 Cl6 O36\n1.0\n7.079567 -11.465846 0.000000\n7.079567 11.465846 0.000000\n-11.490162 0.000000 7.040033\nMg C Cl O\n12 6 6 36\ndirect\n0.667641 0.246522 0.268545 Mg\n0.268545 0.667641 0.246522 Mg\n0.246522 0.268545 0.667641 Mg\n0.768545 0.746522 0.167641 Mg\n0.167641 0.768545 0.746522 Mg\n0.746522 0.167641 0.768545 Mg\n0.139612 0.885635 0.542159 Mg\n0.542159 0.139612 0.885635 Mg\n0.885635 0.542159 0.139612 Mg\n0.042159 0.385635 0.639612 Mg\n0.639612 0.042159 0.385635 Mg\n0.385635 0.639612 0.042159 Mg\n0.866486 0.479389 0.320924 C\n0.320924 0.866486 0.479389 C\n0.479389 0.320924 0.866486 C\n0.820924 0.979389 0.366486 C\n0.366486 0.820924 0.979389 C\n0.979389 0.366486 0.820924 C\n0.495055 0.340733 0.173112 Cl\n0.173112 0.495055 0.340733 Cl\n0.340733 0.173112 0.495055 Cl\n0.673112 0.840733 0.995055 Cl\n0.995055 0.673112 0.840733 Cl\n0.840733 0.995055 0.673112 Cl\n0.554268 0.308147 0.275514 O\n0.275514 0.554268 0.308147 O\n0.308147 0.275514 0.554268 O\n0.775514 0.808147 0.054268 O\n0.054268 0.775514 0.808147 O\n0.808147 0.054268 0.775514 O\n0.918135 0.533943 0.460428 O\n0.460428 0.918135 0.533943 O\n0.533943 0.460428 0.918135 O\n0.960428 0.033943 0.418135 O\n0.418135 0.960428 0.033943 O\n0.033943 0.418135 0.960428 O\n0.712308 0.295927 0.155715 O\n0.155715 0.712308 0.295927 O\n0.295927 0.155715 0.712308 O\n0.655715 0.795927 0.212308 O\n0.212308 0.655715 0.795927 O\n0.795927 0.212308 0.655715 O\n0.960245 0.597921 0.343834 O\n0.343834 0.960245 0.597921 O\n0.597921 0.343834 0.960245 O\n0.843834 0.097921 0.460245 O\n0.460245 0.843834 0.097921 O\n0.097921 0.460245 0.843834 O\n0.283603 0.955291 0.766612 O\n0.766612 0.283603 0.955291 O\n0.955291 0.766612 0.283603 O\n0.266612 0.455291 0.783603 O\n0.783603 0.266612 0.455291 O\n0.455291 0.783603 0.266612 O\n0.886463 0.757598 0.343830 O\n0.343830 0.886463 0.757598 O\n0.757598 0.343830 0.886463 O\n0.843830 0.257598 0.386463 O\n0.386463 0.843830 0.257598 O\n0.257598 0.386463 0.843830 O\n",
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{
"id": "mp-1208797",
"created_at": "2022-09-04T14:43:00.528644Z",
"structure_string": "Tb4 S6 O40\n1.0\n3.325287 6.705755 0.000000\n-3.325287 6.705755 0.000000\n0.000000 2.756384 18.146424\nTb S O\n4 6 40\ndirect\n0.812391 0.848083 0.893201 Tb\n0.187609 0.151917 0.106799 Tb\n0.151917 0.187609 0.606799 Tb\n0.848083 0.812391 0.393201 Tb\n0.756860 0.812643 0.589858 S\n0.243140 0.187357 0.410142 S\n0.187357 0.243140 0.910142 S\n0.812643 0.756860 0.089858 S\n0.710099 0.289901 0.750000 S\n0.289901 0.710099 0.250000 S\n0.348514 0.272683 0.682706 O\n0.651486 0.727317 0.317294 O\n0.727317 0.651486 0.817294 O\n0.272683 0.348514 0.182706 O\n0.304465 0.391618 0.571741 O\n0.695535 0.608382 0.428259 O\n0.608382 0.695535 0.928259 O\n0.391618 0.304465 0.071741 O\n0.524211 0.883501 0.612352 O\n0.475789 0.116499 0.387648 O\n0.116499 0.475789 0.887648 O\n0.883501 0.524211 0.112352 O\n0.768106 0.904579 0.514375 O\n0.231894 0.095421 0.485625 O\n0.095421 0.231894 0.985625 O\n0.904579 0.768106 0.014375 O\n0.538939 0.389480 0.693616 O\n0.461061 0.610520 0.306384 O\n0.610520 0.461061 0.806384 O\n0.389480 0.538939 0.193616 O\n0.814196 0.892180 0.646386 O\n0.185804 0.107820 0.353614 O\n0.107820 0.185804 0.853614 O\n0.892180 0.814196 0.146386 O\n0.437509 0.092127 0.909249 O\n0.562491 0.907873 0.090751 O\n0.907873 0.562491 0.590751 O\n0.092127 0.437509 0.409249 O\n0.109701 0.877960 0.625869 O\n0.890299 0.122040 0.374131 O\n0.122040 0.890299 0.874131 O\n0.877960 0.109701 0.125869 O\n0.801617 0.136407 0.932882 O\n0.198383 0.863593 0.067118 O\n0.863593 0.198383 0.567118 O\n0.136407 0.801617 0.432882 O\n0.756050 0.077706 0.786646 O\n0.243950 0.922294 0.213354 O\n0.922294 0.243950 0.713354 O\n0.077706 0.756050 0.286646 O\n",
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"formula_full": "Tb4 S6 O40",
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{
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"structure_string": "Li4 Co3 Te1 O8\n1.0\n5.183561 -3.050509 0.000000\n5.183561 3.050509 0.000000\n3.388346 0.000000 4.969308\nLi Co Te O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Te\n0.260948 0.260948 0.260948 O\n0.769257 0.769257 0.226653 O\n0.226653 0.769257 0.769257 O\n0.739052 0.739052 0.739052 O\n0.769257 0.226653 0.769257 O\n0.230743 0.230743 0.773347 O\n0.773347 0.230743 0.230743 O\n0.230743 0.773347 0.230743 O\n",
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"formula_full": "Li4 Co3 Te1 O8",
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{
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{
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{
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"structure_string": "Mn4 V4 Ga4 Co4\n1.0\n5.759982 0.000000 0.000000\n0.000000 5.759982 0.000000\n0.000000 0.000000 5.759982\nMn V Ga Co\n4 4 4 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.256609 0.256609 0.256609 V\n0.743391 0.743391 0.256609 V\n0.256609 0.743391 0.743391 V\n0.743391 0.256609 0.743391 V\n0.752385 0.752385 0.752385 Ga\n0.247615 0.247615 0.752385 Ga\n0.247615 0.752385 0.247615 Ga\n0.752385 0.247615 0.247615 Ga\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
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{
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{
"id": "mp-1182550",
"created_at": "2022-09-04T14:43:05.012896Z",
"structure_string": "Ba4 Zn2 O12\n1.0\n6.643828 0.000000 0.000000\n0.000000 5.522379 0.000000\n0.000000 0.333643 8.646883\nBa Zn O\n4 2 12\ndirect\n0.400425 0.778092 0.492700 Ba\n0.900425 0.221908 0.507300 Ba\n0.564242 0.719121 0.010559 Ba\n0.064242 0.280879 0.989441 Ba\n0.987545 0.748484 0.249301 Zn\n0.487545 0.251516 0.750699 Zn\n0.680214 0.981193 0.739667 O\n0.180214 0.018807 0.260333 O\n0.794620 0.474317 0.233016 O\n0.294620 0.525683 0.766984 O\n0.970046 0.724996 0.480635 O\n0.470046 0.275004 0.519365 O\n0.724586 0.877657 0.302266 O\n0.224586 0.122343 0.697734 O\n0.247137 0.602312 0.205967 O\n0.747137 0.397688 0.794033 O\n0.003785 0.780887 0.017685 O\n0.503785 0.219113 0.982315 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Zn",
"O"
],
"chemical_system": "Ba-O-Zn",
"density": 4.564787592742782,
"density_atomic": 0.05673725664266984,
"volume": 317.2518564541049,
"volume_molar": 10.61408519965519,
"formula_full": "Ba4 Zn2 O12",
"formula_reduced": "Ba2ZnO6",
"formula_anonymous": "AB2C6",
"energy": -95.56511871,
"energy_per_atom": -5.3091732616666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.32111871,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 12.0014185,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.819000Z",
"spacegroup": 4
},
{
"id": "mp-753082",
"created_at": "2022-09-04T14:43:05.054045Z",
"structure_string": "Li1 Fe5 O5 F1\n1.0\n3.478303 -0.012316 -0.007225\n-1.749817 3.030772 0.000000\n0.030446 0.017577 13.123444\nLi Fe O F\n1 5 5 1\ndirect\n0.337669 0.668884 0.981612 Li\n0.324856 0.662478 0.307274 Fe\n0.327876 0.663989 0.653948 Fe\n0.668497 0.334299 0.480557 Fe\n0.666941 0.333520 0.157946 Fe\n0.672100 0.336100 0.802886 Fe\n0.336849 0.668474 0.479291 O\n0.343123 0.671611 0.820454 O\n0.338162 0.669131 0.139566 O\n0.655236 0.327668 0.317604 O\n0.658475 0.329288 0.642328 O\n0.670216 0.335158 0.979568 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.632434553039091,
"density_atomic": 0.08691578974763614,
"volume": 138.06467196400715,
"volume_molar": 6.928707404587305,
"formula_full": "Li1 Fe5 O5 F1",
"formula_reduced": "LiFe5O5F",
"formula_anonymous": "ABC5D5",
"energy": -87.50166463,
"energy_per_atom": -7.2918053858333325,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -72.32466463,
"band_gap": 0.0,
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"total_magnetization": 20.1082631,
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"updated_at": "2021-11-28T01:35:54.135000Z",
"spacegroup": 187
},
{
"id": "mp-17682",
"created_at": "2022-09-04T14:43:00.342921Z",
"structure_string": "Zr16 Fe8\n1.0\n0.000000 6.078596 6.078596\n6.078596 0.000000 6.078596\n6.078596 6.078596 0.000000\nZr Fe\n16 8\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.811804 0.811804 0.188196 Zr\n0.188196 0.188196 0.811804 Zr\n0.811804 0.188196 0.811804 Zr\n0.188196 0.811804 0.188196 Zr\n0.188196 0.811804 0.811804 Zr\n0.811804 0.188196 0.188196 Zr\n0.438196 0.438196 0.061804 Zr\n0.061804 0.061804 0.438196 Zr\n0.438196 0.061804 0.438196 Zr\n0.061804 0.438196 0.061804 Zr\n0.061804 0.438196 0.438196 Zr\n0.438196 0.061804 0.061804 Zr\n0.781331 0.406223 0.406223 Fe\n0.406223 0.781331 0.406223 Fe\n0.406223 0.406223 0.781331 Fe\n0.406223 0.406223 0.406223 Fe\n0.468669 0.843777 0.843777 Fe\n0.843777 0.468669 0.843777 Fe\n0.843777 0.843777 0.468669 Fe\n0.843777 0.843777 0.843777 Fe\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Fe-Zr",
"density": 7.047101614957274,
"density_atomic": 0.05342830619023041,
"volume": 449.2000909508245,
"volume_molar": 11.271442404627782,
"formula_full": "Zr16 Fe8",
"formula_reduced": "Zr2Fe",
"formula_anonymous": "AB2",
"energy": -206.44904393,
"energy_per_atom": -8.602043497083333,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -206.44904393,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.1825865,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.381000Z",
"spacegroup": 227
}
]
}