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{
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{
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{
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{
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{
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"structure_string": "Ba6 Yb6 Al13 Si11 N29 O13\n1.0\n6.351894 0.043373 0.022577\n-3.139148 5.365526 0.018799\n-0.027209 -0.157667 30.639498\nBa Yb Al Si N O\n6 6 13 11 29 13\ndirect\n0.343045 0.644552 0.039196 Ba\n0.310288 0.659286 0.708799 Ba\n0.327699 0.652907 0.393785 Ba\n0.673210 0.347880 0.553634 Ba\n0.674084 0.372915 0.877730 Ba\n0.690643 0.322101 0.217528 Ba\n0.388371 0.638157 0.272377 Yb\n0.395007 0.761420 0.922827 Yb\n0.336815 0.672676 0.568551 Yb\n0.688137 0.326244 0.104821 Yb\n0.667750 0.331410 0.445247 Yb\n0.661044 0.334646 0.766581 Yb\n0.138154 0.814056 0.809381 Al\n0.129782 0.802779 0.484879 Al\n0.003562 0.993230 0.067642 Al\n0.185323 0.325597 0.483383 Al\n0.314290 0.200694 0.642135 Al\n0.334944 0.170837 0.317637 Al\n0.339811 0.184123 0.975812 Al\n0.848551 0.668542 0.318077 Al\n0.877880 0.694661 0.642342 Al\n0.854881 0.686010 0.974957 Al\n0.824965 0.135115 0.315739 Al\n0.783924 0.125867 0.645107 Al\n0.829055 0.159532 0.978518 Al\n0.160421 0.797201 0.147459 Si\n0.037977 0.022727 0.231780 Si\n0.986034 0.986284 0.404867 Si\n0.980241 0.002327 0.565745 Si\n0.975536 0.996814 0.731711 Si\n0.991920 0.013038 0.892499 Si\n0.183074 0.347631 0.808545 Si\n0.219125 0.337387 0.147705 Si\n0.632097 0.867801 0.805642 Si\n0.657522 0.865459 0.480375 Si\n0.625478 0.832517 0.140844 Si\n0.053059 0.012402 0.174025 N\n0.252675 0.056113 0.918887 N\n0.284501 0.219964 0.259885 N\n0.237181 0.257239 0.584777 N\n0.550757 0.524894 0.653965 N\n0.521010 0.523332 0.971141 N\n0.528425 0.535090 0.157710 N\n0.495399 0.549898 0.816247 N\n0.516221 0.550629 0.487966 N\n0.741388 0.988105 0.425024 N\n0.729024 0.960648 0.091938 N\n0.723163 0.979338 0.753022 N\n0.462858 0.969746 0.158286 N\n0.462634 0.977472 0.493746 N\n0.463290 0.997844 0.820960 N\n0.025151 0.776028 0.918790 N\n0.823043 0.753952 0.259564 N\n0.040255 0.781633 0.587017 N\n0.047759 0.479796 0.157904 N\n0.006704 0.475069 0.814529 N\n0.006687 0.473665 0.491677 N\n0.808012 0.085588 0.919648 N\n0.772727 0.984817 0.258242 N\n0.725173 0.976383 0.589720 N\n0.994266 0.017274 0.834217 N\n0.017771 0.014944 0.006384 N\n0.006491 0.997149 0.345080 N\n0.969851 0.986896 0.505794 N\n0.002191 0.018021 0.674497 N\n0.052470 0.763233 0.095936 O\n0.994920 0.738186 0.421234 O\n0.009327 0.769197 0.752485 O\n0.981774 0.471564 0.313528 O\n0.948089 0.453296 0.654714 O\n0.950232 0.475046 0.995349 O\n0.247238 0.260015 0.095740 O\n0.240309 0.222491 0.424450 O\n0.216271 0.245949 0.756573 O\n0.503476 0.012077 0.325243 O\n0.477540 0.047202 0.658887 O\n0.507176 0.028822 0.990633 O\n0.532871 0.494574 0.331924 O\n",
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{
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"structure_string": "Ba4 Ce1 Eu3 Tl2 Cu4 O18\n1.0\n-3.882462 0.000000 0.000000\n-0.001526 -7.748122 0.000000\n1.941688 1.931255 15.694259\nBa Ce Eu Tl Cu O\n4 1 3 2 4 18\ndirect\n0.584825 0.707362 0.830239 Ba\n0.584842 0.207718 0.830144 Ba\n0.415387 0.292313 0.169180 Ba\n0.415033 0.792372 0.169771 Ba\n0.290213 0.354809 0.419562 Ce\n0.708327 0.144598 0.583568 Eu\n0.708270 0.647277 0.583548 Eu\n0.291162 0.854417 0.417489 Eu\n0.052155 0.999866 0.000088 Tl\n0.947094 0.500010 0.999919 Tl\n0.150058 0.424773 0.698684 Cu\n0.150774 0.925209 0.700579 Cu\n0.848398 0.575735 0.300990 Cu\n0.849933 0.074592 0.301164 Cu\n0.656317 0.421543 0.685870 O\n0.656730 0.922242 0.689122 O\n0.156301 0.672716 0.687795 O\n0.156282 0.171409 0.687879 O\n0.342255 0.572651 0.312920 O\n0.344180 0.083834 0.312946 O\n0.842198 0.328641 0.315089 O\n0.843826 0.827846 0.311905 O\n0.500206 0.250342 0.999905 O\n0.500313 0.749754 0.000216 O\n0.057586 0.466331 0.865152 O\n0.077106 0.966230 0.865599 O\n0.922798 0.533523 0.134781 O\n0.942637 0.033913 0.134771 O\n0.752905 0.373741 0.494495 O\n0.749444 0.875294 0.500951 O\n0.251309 0.616618 0.497848 O\n0.251137 0.132321 0.497833 O\n",
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{
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{
"id": "mp-699455",
"created_at": "2022-09-04T14:39:05.271750Z",
"structure_string": "Al6 P6 H18 C6 N2 O28\n1.0\n6.319435 6.580156 0.000000\n-6.319435 6.580156 0.000000\n0.000000 0.891977 8.735771\nAl P H C N O\n6 6 18 6 2 28\ndirect\n0.601742 0.562238 0.707547 Al\n0.562238 0.601742 0.207547 Al\n0.081744 0.815830 0.918589 Al\n0.815830 0.081744 0.418589 Al\n0.109760 0.326011 0.908343 Al\n0.326011 0.109760 0.408343 Al\n0.840318 0.561783 0.958179 P\n0.561783 0.840318 0.458179 P\n0.330226 0.578500 0.957421 P\n0.578500 0.330226 0.457421 P\n0.053789 0.080560 0.675923 P\n0.080560 0.053789 0.175923 P\n0.691673 0.923359 0.844845 H\n0.923359 0.691673 0.344845 H\n0.503724 0.877826 0.894987 H\n0.877826 0.503724 0.394987 H\n0.952176 0.401271 0.609290 H\n0.401271 0.952176 0.109290 H\n0.783326 0.144437 0.934441 H\n0.633120 0.271935 0.907609 H\n0.220467 0.686668 0.596448 H\n0.144437 0.783326 0.434441 H\n0.271935 0.633120 0.407609 H\n0.686668 0.220467 0.096448 H\n0.545252 0.032098 0.764762 H\n0.032098 0.545252 0.264762 H\n0.377570 0.328156 0.806865 H\n0.328156 0.377570 0.306865 H\n0.305577 0.200184 0.727466 H\n0.200184 0.305577 0.227466 H\n0.579213 0.967871 0.867924 C\n0.967871 0.579213 0.367924 C\n0.675612 0.181411 0.983485 C\n0.181411 0.675612 0.483485 C\n0.044210 0.474818 0.612344 C\n0.474818 0.044210 0.112344 C\n0.574803 0.060709 0.996319 N\n0.060709 0.574803 0.496319 N\n0.935428 0.697827 0.953785 O\n0.697827 0.935428 0.453785 O\n0.931487 0.419417 0.974842 O\n0.758781 0.569703 0.808295 O\n0.419417 0.931487 0.474842 O\n0.569703 0.758781 0.308295 O\n0.572423 0.724233 0.594991 O\n0.724233 0.572423 0.094991 O\n0.621620 0.409968 0.596122 O\n0.925026 0.094768 0.570769 O\n0.252253 0.718782 0.889877 O\n0.448081 0.521193 0.835855 O\n0.053350 0.921449 0.749870 O\n0.409968 0.621620 0.096122 O\n0.094768 0.925026 0.070769 O\n0.718782 0.252253 0.389877 O\n0.521193 0.448081 0.335855 O\n0.921449 0.053350 0.249870 O\n0.456389 0.224029 0.506270 O\n0.224029 0.456389 0.006270 O\n0.310111 0.246297 0.826147 O\n0.246297 0.310111 0.326147 O\n0.202881 0.109647 0.587885 O\n0.109647 0.202881 0.087885 O\n0.024777 0.190181 0.799453 O\n0.190181 0.024777 0.299453 O\n0.127457 0.462730 0.722787 O\n0.462730 0.127457 0.222787 O\n",
"nsites": 66,
"nelements": 6,
"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 2.0889063883921675,
"density_atomic": 0.0908444203120957,
"volume": 726.5168270462535,
"volume_molar": 6.629070601486537,
"formula_full": "Al6 P6 H18 C6 N2 O28",
"formula_reduced": "Al3P3H9C3NO14",
"formula_anonymous": "AB3C3D3E9F14",
"energy": -455.56969937,
"energy_per_atom": -6.902571202575758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.61169937,
"band_gap": 4.958200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.252000Z",
"spacegroup": 9
},
{
"id": "mp-1221464",
"created_at": "2022-09-04T14:39:05.342729Z",
"structure_string": "Na2 Ca5 Ti1 Si4 O16 F2\n1.0\n-5.809622 0.000000 0.000000\n-0.005923 -7.440916 0.000000\n1.939382 1.875309 9.406853\nNa Ca Ti Si O F\n2 5 1 4 16 2\ndirect\n0.998457 0.499684 0.000865 Na\n0.778504 0.593326 0.366081 Na\n0.509030 0.763871 0.012528 Ca\n0.497338 0.235523 0.990636 Ca\n0.792899 0.088560 0.360701 Ca\n0.208325 0.909164 0.638770 Ca\n0.210567 0.410045 0.634895 Ca\n0.001829 0.999927 0.996769 Ti\n0.250864 0.352556 0.283059 Si\n0.749198 0.646965 0.716213 Si\n0.249967 0.786225 0.278339 Si\n0.746814 0.214474 0.721130 Si\n0.751427 0.031754 0.105632 O\n0.248437 0.967782 0.896000 O\n0.527901 0.845053 0.320753 O\n0.466823 0.163605 0.674068 O\n0.522809 0.326336 0.355906 O\n0.473622 0.664431 0.645887 O\n0.216977 0.559716 0.245008 O\n0.785605 0.441002 0.757908 O\n0.164450 0.828331 0.116234 O\n0.832326 0.168581 0.882278 O\n0.090086 0.870694 0.389450 O\n0.919609 0.139690 0.613881 O\n0.192703 0.221645 0.123101 O\n0.806312 0.780957 0.876053 O\n0.075184 0.327698 0.387763 O\n0.941606 0.665926 0.620554 O\n0.683669 0.518543 0.104912 F\n0.306661 0.477936 0.884623 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Ti",
"density": 2.860746400602591,
"density_atomic": 0.07377387903841645,
"volume": 406.64799507665884,
"volume_molar": 8.162971553744754,
"formula_full": "Na2 Ca5 Ti1 Si4 O16 F2",
"formula_reduced": "Na2Ca5TiSi4(O8F)2",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -222.22477457,
"energy_per_atom": -7.407492485666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.30877457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0009355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.639000Z",
"spacegroup": 1
}
]
}