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{
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{
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{
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"structure_string": "H1 I1 N2\n1.0\n5.179492 0.000000 0.000000\n0.000000 5.179492 0.000000\n0.000000 0.000000 3.563344\nH I N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.841812 N\n0.500000 0.500000 0.158188 N\n",
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{
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"structure_string": "Zn6 Sn4 O14\n1.0\n2.714792 -9.530688 0.000000\n2.714792 9.530688 0.000000\n0.000000 0.000000 5.388531\nZn Sn O\n6 4 14\ndirect\n0.743649 0.743649 0.272381 Zn\n0.256351 0.256351 0.772381 Zn\n0.984806 0.577246 0.208418 Zn\n0.015194 0.422754 0.708418 Zn\n0.577246 0.984806 0.208418 Zn\n0.422754 0.015194 0.708418 Zn\n0.149285 0.356970 0.244826 Sn\n0.850715 0.643030 0.744826 Sn\n0.643030 0.850715 0.744826 Sn\n0.356970 0.149285 0.244826 Sn\n0.340043 0.928210 0.334675 O\n0.659957 0.071790 0.834675 O\n0.071790 0.659957 0.834675 O\n0.928210 0.340043 0.334675 O\n0.551167 0.280577 0.917250 O\n0.448833 0.719423 0.417250 O\n0.719423 0.448833 0.417250 O\n0.280577 0.551167 0.917250 O\n0.992230 0.842067 0.074053 O\n0.007770 0.157933 0.574053 O\n0.378462 0.378462 0.149174 O\n0.621538 0.621538 0.649174 O\n0.842067 0.992230 0.074053 O\n0.157933 0.007770 0.574053 O\n",
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{
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"structure_string": "Ca8 Cd4 N8\n1.0\n7.055253 0.000000 -0.117489\n0.000000 7.525473 0.000000\n-0.112639 0.000000 6.385420\nCa Cd N\n8 4 8\ndirect\n0.356914 0.359730 0.917111 Ca\n0.643086 0.859730 0.582889 Ca\n0.643086 0.640270 0.082889 Ca\n0.356914 0.140270 0.417111 Ca\n0.973021 0.141053 0.751400 Ca\n0.026979 0.641053 0.748600 Ca\n0.026979 0.858947 0.248600 Ca\n0.973021 0.358947 0.251400 Ca\n0.681436 0.411199 0.581603 Cd\n0.318564 0.911199 0.918397 Cd\n0.318564 0.588801 0.418397 Cd\n0.681436 0.088801 0.081603 Cd\n0.266419 0.865423 0.571340 N\n0.733581 0.365423 0.928660 N\n0.733581 0.134577 0.428660 N\n0.266419 0.634577 0.071340 N\n0.187321 0.362948 0.592015 N\n0.812679 0.862948 0.907985 N\n0.812679 0.637052 0.407985 N\n0.187321 0.137052 0.092015 N\n",
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{
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"structure_string": "La4 Ni6\n1.0\n2.515884 -4.826581 0.000000\n2.515884 4.826581 0.000000\n0.000000 0.000000 7.903082\nLa Ni\n4 6\ndirect\n0.846068 0.153932 0.595151 La\n0.153932 0.846068 0.404849 La\n0.653932 0.346068 0.095151 La\n0.346068 0.653932 0.904849 La\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.842134 0.657866 0.750000 Ni\n0.657866 0.842134 0.250000 Ni\n0.342134 0.157866 0.750000 Ni\n0.157866 0.342134 0.250000 Ni\n",
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{
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"structure_string": "Li5 Mn3 Bi2 P6 O24\n1.0\n-8.865433 0.000000 0.000000\n-0.003691 -8.939104 0.000000\n4.411508 4.397758 6.461208\nLi Mn Bi P O\n5 3 2 6 24\ndirect\n0.512139 0.176596 0.349291 Li\n0.745491 0.647505 0.505008 Li\n0.305767 0.324643 0.473382 Li\n0.319814 0.149331 0.992237 Li\n0.310724 0.840504 0.160727 Li\n0.960154 0.653264 0.310002 Mn\n0.533431 0.843678 0.683918 Mn\n0.036735 0.341148 0.686015 Mn\n0.984512 0.009758 0.001272 Bi\n0.511262 0.504050 0.995082 Bi\n0.741158 0.548310 0.794669 P\n0.745501 0.249043 0.195636 P\n0.737131 0.946512 0.489810 P\n0.241433 0.043457 0.497117 P\n0.224059 0.746445 0.784162 P\n0.264961 0.457471 0.206336 P\n0.921513 0.293764 0.391576 O\n0.908072 0.096570 0.603510 O\n0.907778 0.504234 0.798245 O\n0.746743 0.729073 0.800638 O\n0.752463 0.593981 0.993409 O\n0.559477 0.400058 0.606536 O\n0.742264 0.091076 0.006417 O\n0.745551 0.419010 0.178195 O\n0.731208 0.750377 0.332916 O\n0.416963 0.016262 0.621882 O\n0.227843 0.037911 0.311846 O\n0.377898 0.776450 0.760904 O\n0.570349 0.202968 0.179405 O\n0.750186 0.920461 0.658129 O\n0.558752 0.972053 0.367140 O\n0.252941 0.244428 0.641521 O\n0.252374 0.613157 0.856594 O\n0.236048 0.925109 0.965551 O\n0.452022 0.601737 0.393239 O\n0.262852 0.390260 0.006205 O\n0.243720 0.279991 0.204410 O\n0.105476 0.524258 0.200176 O\n0.070235 0.903233 0.407859 O\n0.032996 0.680871 0.589036 O\n",
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"id": "mp-1517940",
"created_at": "2022-09-04T14:42:54.000214Z",
"structure_string": "Sr4 Eu4 Gd4 Ge4 O24\n1.0\n8.236834 0.000000 0.000000\n0.000000 8.180472 0.000000\n0.000000 0.000000 8.167363\nSr Eu Gd Ge O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 -0.000000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.500000 0.500000 0.000000 Eu\n-0.000000 -0.000000 0.500000 Eu\n-0.000000 -0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.750000 Gd\n0.250000 0.750000 0.250000 Gd\n0.750000 0.250000 0.250000 Gd\n0.250000 0.250000 0.250000 Ge\n0.750000 0.750000 0.250000 Ge\n0.750000 0.250000 0.750000 Ge\n0.250000 0.750000 0.750000 Ge\n0.018823 0.204293 0.284519 O\n0.981177 0.795707 0.284519 O\n0.981177 0.204293 0.715481 O\n0.018823 0.795707 0.715481 O\n0.278724 0.019953 0.217760 O\n0.278724 0.980047 0.782240 O\n0.721276 0.980047 0.217760 O\n0.721276 0.019953 0.782240 O\n0.211624 0.274483 0.020125 O\n0.788376 0.274483 0.979875 O\n0.211624 0.725517 0.979875 O\n0.788376 0.725517 0.020125 O\n0.481177 0.295707 0.215481 O\n0.518823 0.704293 0.215481 O\n0.518823 0.295707 0.784519 O\n0.481177 0.704293 0.784519 O\n0.221276 0.480047 0.282240 O\n0.221276 0.519953 0.717760 O\n0.778724 0.519953 0.282240 O\n0.778724 0.480047 0.717760 O\n0.288376 0.225517 0.479875 O\n0.711624 0.225517 0.520125 O\n0.288376 0.774483 0.520125 O\n0.711624 0.774483 0.479875 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Eu",
"Gd",
"Ge",
"O"
],
"chemical_system": "Eu-Gd-Ge-O-Sr",
"density": 6.824933604953205,
"density_atomic": 0.07268410664976623,
"volume": 550.3266373313629,
"volume_molar": 8.285361184967345,
"formula_full": "Sr4 Eu4 Gd4 Ge4 O24",
"formula_reduced": "SrEuGdGeO6",
"formula_anonymous": "ABCDE6",
"energy": -360.8942111,
"energy_per_atom": -9.0223552775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.4062111,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.028000Z",
"spacegroup": 48
},
{
"id": "mp-775961",
"created_at": "2022-09-04T14:42:53.866208Z",
"structure_string": "Li8 Mn2 Sn2 W4 O24\n1.0\n5.429009 -0.014336 -0.009023\n-0.001271 5.836805 -8.476570\n0.581507 6.162099 4.238396\nLi Mn Sn W O\n8 2 2 4 24\ndirect\n0.564089 0.001562 0.296521 Li\n0.564082 0.501538 0.296509 Li\n0.085857 0.248548 0.778266 Li\n0.085796 0.748580 0.778239 Li\n0.551967 0.001481 0.765557 Li\n0.551899 0.501510 0.765532 Li\n0.071239 0.248165 0.293568 Li\n0.071049 0.748192 0.293586 Li\n0.504351 0.248794 0.503509 Mn\n0.504297 0.748775 0.503525 Mn\n0.002396 0.000471 0.002066 Sn\n0.002444 0.500494 0.002086 Sn\n0.000874 0.998522 0.501721 W\n0.503515 0.251898 0.002737 W\n0.503528 0.751920 0.002767 W\n0.000899 0.498537 0.501752 W\n0.791145 0.147950 0.431976 O\n0.791115 0.647936 0.431995 O\n0.976116 0.063998 0.740612 O\n0.976099 0.564022 0.740647 O\n0.178989 0.169748 0.053493 O\n0.179011 0.669861 0.053593 O\n0.291627 0.100918 0.435232 O\n0.291656 0.600916 0.435302 O\n0.321182 0.404243 0.927317 O\n0.321183 0.904242 0.927327 O\n0.478820 0.189502 0.745974 O\n0.478777 0.689559 0.746044 O\n0.491430 0.309850 0.246267 O\n0.491513 0.809823 0.246201 O\n0.661873 0.091380 0.056199 O\n0.661898 0.591369 0.056190 O\n0.685087 0.402347 0.552183 O\n0.685080 0.902340 0.552172 O\n0.805466 0.337717 0.925622 O\n0.805475 0.837729 0.925648 O\n0.987561 0.435784 0.258257 O\n0.987523 0.935798 0.258238 O\n0.189124 0.347049 0.554094 O\n0.188768 0.846933 0.553872 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Sn",
"W",
"O"
],
"chemical_system": "Li-Mn-O-Sn-W",
"density": 6.04717746928423,
"density_atomic": 0.09569748805946893,
"volume": 417.98380303506974,
"volume_molar": 6.292893243193263,
"formula_full": "Li8 Mn2 Sn2 W4 O24",
"formula_reduced": "Li4MnSn(WO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -299.68910273999995,
"energy_per_atom": -7.492227568499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.11310274,
"band_gap": 1.0090000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.000123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.225000Z",
"spacegroup": 1
}
]
}