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{
"id": "mp-973181",
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{
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"structure_string": "Sr12 Mn8 N16\n1.0\n5.913479 0.000000 0.000000\n0.000000 9.872715 0.000000\n0.000000 0.000000 9.600930\nSr Mn N\n12 8 16\ndirect\n0.614881 0.157558 0.416232 Sr\n0.885119 0.842442 0.416232 Sr\n0.614881 0.342442 0.083768 Sr\n0.885119 0.657558 0.083768 Sr\n0.385119 0.842442 0.583768 Sr\n0.114881 0.157558 0.583768 Sr\n0.385119 0.657558 0.916232 Sr\n0.114881 0.342442 0.916232 Sr\n0.750000 0.500000 0.403124 Sr\n0.750000 0.000000 0.096876 Sr\n0.250000 0.500000 0.596876 Sr\n0.250000 0.000000 0.903124 Sr\n0.750000 0.500000 0.735977 Mn\n0.750000 0.000000 0.764023 Mn\n0.250000 0.500000 0.264023 Mn\n0.250000 0.000000 0.235977 Mn\n0.652298 0.250000 0.750000 Mn\n0.847702 0.750000 0.750000 Mn\n0.347702 0.750000 0.250000 Mn\n0.152298 0.250000 0.250000 Mn\n0.867010 0.359677 0.631400 N\n0.632990 0.640323 0.631400 N\n0.867010 0.140323 0.868600 N\n0.632990 0.859677 0.868600 N\n0.132990 0.640323 0.368600 N\n0.367010 0.359677 0.368600 N\n0.132990 0.859677 0.131400 N\n0.367010 0.140323 0.131400 N\n0.516974 0.414666 0.833140 N\n0.983026 0.585334 0.833140 N\n0.516974 0.085334 0.666860 N\n0.983026 0.914666 0.666860 N\n0.483026 0.585334 0.166860 N\n0.016974 0.414666 0.166860 N\n0.483026 0.914666 0.333140 N\n0.016974 0.085334 0.333140 N\n",
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{
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"created_at": "2022-09-04T14:43:20.872901Z",
"structure_string": "Ba6 Y2 Ru3 Pt1 O18\n1.0\n2.985457 -5.170964 0.000000\n2.985457 5.170964 0.000000\n0.000000 0.000000 14.782360\nBa Y Ru Pt O\n6 2 3 1 18\ndirect\n0.000000 0.000000 0.591642 Ba\n0.333333 0.666667 0.404220 Ba\n0.333333 0.666667 0.095369 Ba\n0.000000 0.000000 0.902789 Ba\n0.666667 0.333333 0.252797 Ba\n0.666667 0.333333 0.749342 Ba\n0.666667 0.333333 0.500272 Y\n0.666667 0.333333 0.997270 Y\n0.333333 0.666667 0.665358 Ru\n0.333333 0.666667 0.835195 Ru\n0.000000 0.000000 0.157115 Ru\n0.000000 0.000000 0.339152 Pt\n0.841652 0.158348 0.086358 O\n0.841652 0.683303 0.086358 O\n0.316697 0.158348 0.086358 O\n0.490239 0.509761 0.911543 O\n0.490239 0.980479 0.911543 O\n0.019521 0.509761 0.911543 O\n0.490129 0.509871 0.590953 O\n0.490129 0.980258 0.590953 O\n0.019742 0.509871 0.590953 O\n0.840545 0.159455 0.416281 O\n0.840545 0.681091 0.416281 O\n0.318909 0.159455 0.416281 O\n0.151968 0.848032 0.247758 O\n0.151968 0.303937 0.247758 O\n0.696063 0.848032 0.247758 O\n0.177035 0.822965 0.750258 O\n0.177035 0.354070 0.750258 O\n0.645930 0.822965 0.750258 O\n",
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"formula_full": "Ba6 Y2 Ru3 Pt1 O18",
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},
{
"id": "mp-1111138",
"created_at": "2022-09-04T14:43:21.489464Z",
"structure_string": "K2 Li1 Ce1 Br6\n1.0\n0.000000 5.610663 5.610663\n5.610663 0.000000 5.610663\n5.610663 5.610663 0.000000\nK Li Ce Br\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.257201 0.257201 0.742799 Br\n0.257201 0.742799 0.742799 Br\n0.742799 0.742799 0.257201 Br\n0.257201 0.742799 0.257201 Br\n0.742799 0.257201 0.742799 Br\n0.742799 0.257201 0.257201 Br\n",
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"formula_full": "K2 Li1 Ce1 Br6",
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{
"id": "mp-761138",
"created_at": "2022-09-04T14:43:20.882757Z",
"structure_string": "Li4 Mn8 O2 F16\n1.0\n2.684650 4.741699 0.000000\n-2.684650 4.741699 0.000000\n0.000000 0.210201 14.687997\nLi Mn O F\n4 8 2 16\ndirect\n0.999359 0.991594 0.844202 Li\n0.986134 0.033833 0.633986 Li\n0.991594 0.999359 0.344202 Li\n0.033833 0.986134 0.133986 Li\n0.644330 0.675665 0.980058 Mn\n0.682653 0.655540 0.683258 Mn\n0.655540 0.682653 0.183258 Mn\n0.675665 0.644330 0.480058 Mn\n0.329117 0.328481 0.814917 Mn\n0.328481 0.329117 0.314917 Mn\n0.344868 0.307848 0.032810 Mn\n0.307848 0.344868 0.532810 Mn\n0.385491 0.945621 0.082010 O\n0.945621 0.385491 0.582010 O\n0.303059 0.699073 0.252032 F\n0.335943 0.697507 0.582592 F\n0.697507 0.335943 0.082592 F\n0.699073 0.303059 0.752032 F\n0.990580 0.320163 0.254576 F\n0.667359 0.988607 0.583854 F\n0.021141 0.339234 0.915924 F\n0.320163 0.990580 0.754576 F\n0.988607 0.667359 0.083854 F\n0.339234 0.021141 0.415924 F\n0.033966 0.645345 0.412696 F\n0.998440 0.699162 0.754009 F\n0.317465 0.630952 0.916311 F\n0.645345 0.033966 0.912696 F\n0.699162 0.998440 0.254009 F\n0.630952 0.317465 0.416311 F\n",
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{
"id": "mp-756786",
"created_at": "2022-09-04T14:43:20.883619Z",
"structure_string": "Mn3 Fe1 P4 O16\n1.0\n6.012607 0.000000 0.000000\n0.000000 4.920706 0.000000\n0.000000 0.047058 9.853586\nMn Fe P O\n3 1 4 16\ndirect\n0.500000 0.929021 0.285322 Mn\n0.500000 0.566809 0.782290 Mn\n0.000000 0.431105 0.214865 Mn\n0.000000 0.043475 0.722982 Fe\n0.000000 0.912664 0.399651 P\n0.000000 0.587008 0.903207 P\n0.500000 0.417015 0.099374 P\n0.500000 0.086292 0.599776 P\n0.000000 0.852642 0.552204 O\n0.200588 0.770892 0.327996 O\n0.799412 0.770892 0.327996 O\n0.500000 0.773739 0.619107 O\n0.500000 0.726960 0.119824 O\n0.198040 0.736870 0.829177 O\n0.801960 0.736870 0.829177 O\n0.000000 0.653971 0.055040 O\n0.500000 0.359077 0.945610 O\n0.700547 0.272610 0.169598 O\n0.299453 0.272610 0.169598 O\n0.000000 0.281523 0.880452 O\n0.000000 0.223411 0.378618 O\n0.702803 0.224704 0.670967 O\n0.297197 0.224704 0.670967 O\n0.500000 0.145134 0.446199 O\n",
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{
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{
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{
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{
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"structure_string": "Li1 Ir3\n1.0\n-1.350299 2.349862 4.396076\n1.350299 -2.349862 4.396076\n1.350299 2.349862 -4.396076\nLi Ir\n1 3\ndirect\n0.482819 0.500000 0.982819 Li\n0.047859 0.740399 0.307460 Ir\n0.567061 0.259601 0.307460 Ir\n0.998260 0.000000 0.998260 Ir\n",
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{
"id": "mp-1047628",
"created_at": "2022-09-04T14:43:20.907097Z",
"structure_string": "Mg4 Sn8 O16\n1.0\n10.757096 0.000000 0.000000\n0.000000 3.176527 0.000000\n0.000000 2.815006 11.757851\nMg Sn O\n4 8 16\ndirect\n0.161195 0.557827 0.690271 Mg\n0.338805 0.557827 0.190271 Mg\n0.661195 0.442173 0.809729 Mg\n0.838805 0.442173 0.309729 Mg\n0.393626 0.179850 0.576227 Sn\n0.106374 0.179850 0.076227 Sn\n0.619403 0.910795 0.111978 Sn\n0.119403 0.089205 0.388022 Sn\n0.606374 0.820150 0.423773 Sn\n0.380597 0.089205 0.888022 Sn\n0.893626 0.820150 0.923773 Sn\n0.880597 0.910795 0.611978 Sn\n0.550989 0.917963 0.839038 O\n0.449011 0.082037 0.160962 O\n0.225671 0.714816 0.037454 O\n0.024449 0.336836 0.903037 O\n0.050989 0.082037 0.660962 O\n0.205768 0.042890 0.231805 O\n0.975551 0.663164 0.096963 O\n0.705768 0.957110 0.268195 O\n0.274329 0.714816 0.537454 O\n0.774329 0.285184 0.962546 O\n0.524449 0.663164 0.596963 O\n0.794232 0.957110 0.768195 O\n0.294232 0.042890 0.731805 O\n0.725671 0.285184 0.462546 O\n0.949011 0.917963 0.339038 O\n0.475551 0.336836 0.403037 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn",
"density": 5.384947005640957,
"density_atomic": 0.06969192866881811,
"volume": 401.76818944211385,
"volume_molar": 8.641087820395557,
"formula_full": "Mg4 Sn8 O16",
"formula_reduced": "Mg(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -176.2095051,
"energy_per_atom": -6.293196610714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.2175051,
"band_gap": 1.4021999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.239000Z",
"spacegroup": 14
},
{
"id": "mp-631422",
"created_at": "2022-09-04T14:43:20.908347Z",
"structure_string": "Cu1 Si1 Br1\n1.0\n0.000000 3.153238 3.153238\n3.153238 0.000000 3.153238\n3.153238 3.153238 0.000000\nCu Si Br\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Br\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Cu",
"Si",
"Br"
],
"chemical_system": "Br-Cu-Si",
"density": 4.5425828779768995,
"density_atomic": 0.04784328640065141,
"volume": 62.70472255767015,
"volume_molar": 12.58722218530123,
"formula_full": "Cu1 Si1 Br1",
"formula_reduced": "CuSiBr",
"formula_anonymous": "ABC",
"energy": -9.6577504,
"energy_per_atom": -3.219250133333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.1237504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.36e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.422000Z",
"spacegroup": 216
}
]
}