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{
"id": "mp-1112523",
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{
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{
"id": "mp-1111835",
"created_at": "2022-09-04T14:40:34.309513Z",
"structure_string": "Cs2 Li1 Sb1 Br6\n1.0\n0.000000 5.629388 5.629388\n5.629388 0.000000 5.629388\n5.629388 5.629388 0.000000\nCs Li 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 Li\n0.000000 0.000000 0.000000 Sb\n0.748858 0.251142 0.251142 Br\n0.251142 0.251142 0.748858 Br\n0.251142 0.748858 0.748858 Br\n0.251142 0.748858 0.251142 Br\n0.748858 0.251142 0.748858 Br\n0.748858 0.748858 0.251142 Br\n",
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{
"id": "mp-979414",
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"structure_string": "W2 S2 Cl8\n1.0\n6.988988 0.000000 0.000000\n1.466271 7.874508 0.000000\n1.632161 1.599349 7.779967\nW S Cl\n2 2 8\ndirect\n0.859193 0.751466 0.802094 W\n0.140807 0.248534 0.197906 W\n0.657824 0.980440 0.760640 S\n0.342176 0.019560 0.239360 S\n0.139787 0.848613 0.829814 Cl\n0.017004 0.719188 0.531145 Cl\n0.809001 0.664410 0.099288 Cl\n0.680411 0.538695 0.798530 Cl\n0.319589 0.461305 0.201470 Cl\n0.190999 0.335590 0.900712 Cl\n0.982996 0.280812 0.468855 Cl\n0.860213 0.151387 0.170186 Cl\n",
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{
"id": "mp-726396",
"created_at": "2022-09-04T14:44:49.821488Z",
"structure_string": "Sb2 N4 Cl10\n1.0\n3.797673 6.462881 0.000000\n-3.797673 6.462881 0.000000\n0.000000 3.268389 11.630918\nSb N Cl\n2 4 10\ndirect\n0.129317 0.129317 0.748383 Sb\n0.870683 0.870683 0.251617 Sb\n0.796577 0.796577 0.623277 N\n0.203423 0.203423 0.376723 N\n0.397309 0.397309 0.886521 N\n0.602691 0.602691 0.113479 N\n0.932160 0.362734 0.882797 Cl\n0.362734 0.932160 0.882797 Cl\n0.067840 0.637266 0.117203 Cl\n0.637266 0.067840 0.117203 Cl\n0.822731 0.252319 0.668996 Cl\n0.252319 0.822731 0.668996 Cl\n0.177269 0.747681 0.331004 Cl\n0.747681 0.177269 0.331004 Cl\n0.298786 0.298786 0.617598 Cl\n0.701214 0.701214 0.382402 Cl\n",
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"formula_full": "Sb2 N4 Cl10",
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"spacegroup": 12
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{
"id": "mp-1352297",
"created_at": "2022-09-04T14:41:11.972291Z",
"structure_string": "Zr6 C1 I14 O10\n1.0\n10.542962 0.000000 0.000000\n-1.066122 10.664189 0.000000\n-1.035020 -5.341153 9.838838\nZr C I O\n6 1 14 10\ndirect\n0.160443 0.755995 0.281797 Zr\n0.839557 0.244005 0.718203 Zr\n0.154032 0.920457 0.815016 Zr\n0.845968 0.079543 0.184984 Zr\n0.230119 0.233609 0.997445 Zr\n0.769881 0.766391 0.002555 Zr\n0.000000 0.000000 0.000000 C\n0.347291 0.989942 0.251120 I\n0.652709 0.010058 0.748880 I\n0.931358 0.723342 0.838959 I\n0.068642 0.276658 0.161041 I\n0.276333 0.710108 0.088131 I\n0.723667 0.289892 0.911869 I\n0.337768 0.137799 0.834676 I\n0.662232 0.862201 0.165324 I\n0.939808 0.576572 0.252290 I\n0.060192 0.423428 0.747710 I\n0.007105 0.852199 0.414848 I\n0.992895 0.147801 0.585152 I\n0.467131 0.649352 0.692408 I\n0.532869 0.350648 0.307592 I\n0.247203 0.622288 0.433366 O\n0.752797 0.377712 0.566634 O\n0.351251 0.363359 0.991195 O\n0.648749 0.636641 0.008805 O\n0.237612 0.872224 0.721380 O\n0.762388 0.127776 0.278620 O\n0.683445 0.782715 0.519250 O\n0.316555 0.217285 0.480750 O\n0.603978 0.680665 0.549518 O\n0.396022 0.319335 0.450482 O\n",
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{
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{
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"structure_string": "Cs8 Dy4 Cl20\n1.0\n7.578332 0.000000 0.000000\n0.000000 9.729886 0.000000\n0.000000 0.000000 15.486205\nCs Dy Cl\n8 4 20\ndirect\n0.250000 0.475191 0.287888 Cs\n0.750000 0.524809 0.712112 Cs\n0.250000 0.975191 0.212112 Cs\n0.750000 0.024809 0.787888 Cs\n0.750000 0.334277 0.084029 Cs\n0.250000 0.665723 0.915971 Cs\n0.750000 0.834277 0.415971 Cs\n0.250000 0.165723 0.584029 Cs\n0.750000 0.320949 0.434471 Dy\n0.250000 0.679051 0.565529 Dy\n0.750000 0.820949 0.065529 Dy\n0.250000 0.179051 0.934471 Dy\n0.500000 0.500000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.000000 0.000000 Cl\n0.003242 0.166004 0.380917 Cl\n0.503242 0.833996 0.619083 Cl\n0.496758 0.666004 0.119083 Cl\n0.996758 0.333996 0.880917 Cl\n0.996758 0.833996 0.619083 Cl\n0.496758 0.166004 0.380917 Cl\n0.503242 0.333996 0.880917 Cl\n0.003242 0.666004 0.119083 Cl\n0.250000 0.288163 0.091206 Cl\n0.750000 0.711837 0.908794 Cl\n0.250000 0.788163 0.408794 Cl\n0.750000 0.211837 0.591206 Cl\n0.750000 0.481531 0.299788 Cl\n0.250000 0.518469 0.700212 Cl\n0.750000 0.981531 0.200212 Cl\n0.250000 0.018469 0.799788 Cl\n",
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{
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"structure_string": "Nb8 Te18 I8 O2\n1.0\n3.154228 11.559349 0.000000\n-3.154228 11.559349 0.000000\n0.000000 11.224477 17.618278\nNb Te I O\n8 18 8 2\ndirect\n0.995340 0.883180 0.353683 Nb\n0.116820 0.004660 0.146317 Nb\n0.883180 0.995340 0.853683 Nb\n0.219562 0.624858 0.236228 Nb\n0.624858 0.219562 0.736228 Nb\n0.780438 0.375142 0.763772 Nb\n0.375142 0.780438 0.263772 Nb\n0.004660 0.116820 0.646317 Nb\n0.939425 0.951762 0.126994 Te\n0.621575 0.330478 0.926964 Te\n0.476689 0.188093 0.901194 Te\n0.060575 0.048238 0.873006 Te\n0.330478 0.621575 0.426964 Te\n0.378425 0.669522 0.073036 Te\n0.304252 0.695748 0.750000 Te\n0.523311 0.811907 0.098806 Te\n0.695748 0.304252 0.250000 Te\n0.951762 0.939425 0.626994 Te\n0.819720 0.830838 0.332684 Te\n0.169162 0.180280 0.167316 Te\n0.669522 0.378425 0.573036 Te\n0.188093 0.476689 0.401194 Te\n0.180280 0.169162 0.667316 Te\n0.830838 0.819720 0.832684 Te\n0.811907 0.523311 0.598806 Te\n0.048238 0.060575 0.373006 Te\n0.664710 0.060846 0.486302 I\n0.939154 0.335290 0.013698 I\n0.607831 0.728426 0.780269 I\n0.060846 0.664710 0.986302 I\n0.335290 0.939154 0.513698 I\n0.728426 0.607831 0.280269 I\n0.392169 0.271574 0.219731 I\n0.271574 0.392169 0.719731 I\n0.240352 0.759648 0.250000 O\n0.759648 0.240352 0.750000 O\n",
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{
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},
{
"id": "mp-1225161",
"created_at": "2022-09-04T14:45:13.677831Z",
"structure_string": "Eu1 Te2 Pb1\n1.0\n4.666461 0.000000 0.000000\n0.000000 4.666461 0.000000\n0.000000 0.000000 6.556603\nEu Te Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Eu",
"Te",
"Pb"
],
"chemical_system": "Eu-Pb-Te",
"density": 7.145303618870647,
"density_atomic": 0.028015980220616236,
"volume": 142.77565762473316,
"volume_molar": 21.495377682942756,
"formula_full": "Eu1 Te2 Pb1",
"formula_reduced": "EuTe2Pb",
"formula_anonymous": "ABC2",
"energy": -25.308595500000003,
"energy_per_atom": -6.327148875000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.4645955,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9998198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.418000Z",
"spacegroup": 123
},
{
"id": "mp-571418",
"created_at": "2022-09-04T14:43:55.919556Z",
"structure_string": "Rb4 Yb4 Br12\n1.0\n7.818969 0.000000 0.000000\n0.000000 8.092138 0.000000\n0.000000 0.000000 11.282972\nRb Yb Br\n4 4 12\ndirect\n0.484379 0.559404 0.750000 Rb\n0.515621 0.440596 0.250000 Rb\n0.984379 0.940596 0.250000 Rb\n0.015621 0.059404 0.750000 Rb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.299012 0.296160 0.960523 Br\n0.424322 0.015984 0.250000 Br\n0.575678 0.984016 0.750000 Br\n0.075678 0.515984 0.250000 Br\n0.700988 0.703840 0.039477 Br\n0.799012 0.203840 0.039477 Br\n0.924322 0.484016 0.750000 Br\n0.200988 0.796160 0.539477 Br\n0.700988 0.703840 0.460523 Br\n0.799012 0.203840 0.460523 Br\n0.299012 0.296160 0.539477 Br\n0.200988 0.796160 0.960523 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Yb",
"Br"
],
"chemical_system": "Br-Rb-Yb",
"density": 4.63547016007957,
"density_atomic": 0.028015199117363353,
"volume": 713.8981920569087,
"volume_molar": 21.495977004381093,
"formula_full": "Rb4 Yb4 Br12",
"formula_reduced": "RbYbBr3",
"formula_anonymous": "ABC3",
"energy": -76.13093909,
"energy_per_atom": -3.8065469545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.72293909,
"band_gap": 4.4851,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.625000Z",
"spacegroup": 62
}
]
}