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{
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{
"id": "mp-1235112",
"created_at": "2022-09-04T14:48:07.401589Z",
"structure_string": "Li1 Dy2 O2 F2\n1.0\n-1.972197 -3.415945 0.000000\n1.972197 -3.415945 0.000000\n0.000000 -2.277297 6.341143\nLi Dy O F\n1 2 2 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.731693 0.731693 0.804923 Dy\n0.268307 0.268307 0.195077 Dy\n0.607220 0.607220 0.178340 O\n0.392780 0.392780 0.821660 O\n0.861746 0.861746 0.414763 F\n0.138254 0.138254 0.585237 F\n",
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{
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"structure_string": "Sr4 Y2 Cu6 O14\n1.0\n-2.710585 2.725507 11.611017\n2.710585 -2.725507 11.611017\n2.710585 2.725507 -11.611017\nSr Y Cu O\n4 2 6 14\ndirect\n0.666812 0.154182 0.514786 Sr\n0.360604 0.845818 0.512630 Sr\n0.166812 0.652026 0.512630 Sr\n0.860604 0.347974 0.514786 Sr\n0.011323 0.500000 0.511323 Y\n0.511323 0.000000 0.511323 Y\n0.734569 0.803422 0.037990 Cu\n0.234569 0.196578 0.931147 Cu\n0.086104 0.074393 0.012194 Cu\n0.937800 0.925607 0.011711 Cu\n0.586104 0.573910 0.011711 Cu\n0.437800 0.426090 0.012194 Cu\n0.897599 0.130232 0.527831 O\n0.397599 0.869768 0.767367 O\n0.820518 0.308510 0.003830 O\n0.695320 0.691490 0.512008 O\n0.320518 0.316688 0.512008 O\n0.195320 0.683312 0.003830 O\n0.326790 0.815865 0.017165 O\n0.201300 0.184135 0.510925 O\n0.826790 0.809626 0.510925 O\n0.701300 0.190374 0.017165 O\n0.683750 0.662413 0.005431 O\n0.343018 0.337587 0.021336 O\n0.183750 0.178319 0.021336 O\n0.843018 0.821681 0.005431 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Cu-O-Sr-Y",
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"density_atomic": 0.07577618964333958,
"volume": 343.1156953440888,
"volume_molar": 7.947273132028383,
"formula_full": "Sr4 Y2 Cu6 O14",
"formula_reduced": "Sr2YCu3O7",
"formula_anonymous": "AB2C3D7",
"energy": -170.40947857999998,
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"updated_at": "2021-11-28T01:38:30.803000Z",
"spacegroup": 46
},
{
"id": "mp-1229076",
"created_at": "2022-09-04T14:48:07.411826Z",
"structure_string": "Al1 C3 N3\n1.0\n3.695470 -3.692917 0.000000\n3.695470 3.692917 0.000000\n0.005105 0.000000 5.224376\nAl C N\n1 3 3\ndirect\n0.995434 0.995434 0.995434 Al\n0.394189 0.998113 0.998113 C\n0.998113 0.998113 0.394189 C\n0.998113 0.394189 0.998113 C\n0.617733 0.998209 0.998209 N\n0.998209 0.998209 0.617733 N\n0.998209 0.617733 0.998209 N\n",
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"elements": [
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"C",
"N"
],
"chemical_system": "Al-C-N",
"density": 1.2231346585786427,
"density_atomic": 0.04909015358478762,
"volume": 142.594787117741,
"volume_molar": 12.26751256664673,
"formula_full": "Al1 C3 N3",
"formula_reduced": "Al(CN)3",
"formula_anonymous": "AB3C3",
"energy": -57.41327059,
"energy_per_atom": -8.20189579857143,
"energy_above_hull": null,
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"band_gap": 5.1115,
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"updated_at": "2021-11-28T01:38:26.713000Z",
"spacegroup": 160
},
{
"id": "mp-1201967",
"created_at": "2022-09-04T14:48:07.416090Z",
"structure_string": "Tm2 C16 N8 Cl14\n1.0\n8.410152 0.000000 0.000000\n0.000000 9.349360 0.000000\n0.000000 0.000000 14.753840\nTm C N Cl\n2 16 8 14\ndirect\n0.291053 0.500000 0.500000 Tm\n0.708947 0.000000 0.000000 Tm\n0.150176 0.223619 0.333827 C\n0.150176 0.776381 0.666173 C\n0.849824 0.276381 0.833827 C\n0.849824 0.723619 0.166173 C\n0.947167 0.192931 0.455338 C\n0.947167 0.807069 0.544662 C\n0.052833 0.307069 0.955338 C\n0.052833 0.692931 0.044662 C\n0.384235 0.314850 0.141976 C\n0.384235 0.685150 0.858024 C\n0.615765 0.185150 0.641976 C\n0.615765 0.814850 0.358024 C\n0.647339 0.430781 0.176381 C\n0.647339 0.569219 0.823619 C\n0.352661 0.069219 0.676381 C\n0.352661 0.930781 0.323619 C\n0.063901 0.199341 0.401060 N\n0.063901 0.800659 0.598940 N\n0.936099 0.300659 0.901060 N\n0.936099 0.699341 0.098940 N\n0.532355 0.361161 0.155292 N\n0.532355 0.638839 0.844708 N\n0.467645 0.138839 0.655292 N\n0.467645 0.861161 0.344708 N\n0.390291 0.300953 0.395480 Cl\n0.390291 0.699047 0.604520 Cl\n0.609709 0.199047 0.895480 Cl\n0.609709 0.800953 0.104520 Cl\n0.616010 0.360588 0.604635 Cl\n0.616010 0.639412 0.395365 Cl\n0.383990 0.139412 0.104635 Cl\n0.383990 0.860588 0.895365 Cl\n0.113735 0.366363 0.598791 Cl\n0.113735 0.633637 0.401209 Cl\n0.886265 0.133637 0.098791 Cl\n0.886265 0.866363 0.901209 Cl\n0.902107 0.000000 0.500000 Cl\n0.097893 0.500000 0.000000 Cl\n",
"nsites": 40,
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"elements": [
"Tm",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-Tm",
"density": 1.629545995793496,
"density_atomic": 0.03448015378496139,
"volume": 1160.0876332937387,
"volume_molar": 17.46552755407539,
"formula_full": "Tm2 C16 N8 Cl14",
"formula_reduced": "TmC8N4Cl7",
"formula_anonymous": "AB4C7D8",
"energy": -234.58144721,
"energy_per_atom": -5.86453618025,
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"updated_at": "2021-11-28T01:38:26.155000Z",
"spacegroup": 18
},
{
"id": "mp-1044234",
"created_at": "2022-09-04T14:48:07.425543Z",
"structure_string": "Ni8 P8 O36\n1.0\n6.321533 0.000000 0.000000\n0.000000 7.760846 0.000000\n0.000000 0.000000 14.050746\nNi P O\n8 8 36\ndirect\n0.250000 0.853080 0.621782 Ni\n0.750000 0.146920 0.378218 Ni\n0.750000 0.353080 0.878218 Ni\n0.250000 0.646920 0.121782 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.750000 0.851521 0.561432 P\n0.250000 0.148479 0.438568 P\n0.250000 0.351521 0.938568 P\n0.750000 0.648479 0.061432 P\n0.250000 0.894284 0.811714 P\n0.750000 0.105716 0.188286 P\n0.750000 0.394284 0.688286 P\n0.250000 0.605716 0.311714 P\n0.952377 0.096718 0.129256 O\n0.452377 0.903282 0.870744 O\n0.047623 0.596718 0.370744 O\n0.547623 0.403282 0.629256 O\n0.047623 0.903282 0.870744 O\n0.547623 0.096718 0.129256 O\n0.952377 0.403282 0.629256 O\n0.452377 0.596718 0.370744 O\n0.750000 0.834901 0.017847 O\n0.250000 0.165099 0.982153 O\n0.250000 0.334901 0.482153 O\n0.750000 0.665099 0.517847 O\n0.250000 0.644806 0.546208 O\n0.750000 0.355194 0.453792 O\n0.750000 0.144806 0.953792 O\n0.250000 0.855194 0.046208 O\n0.250000 0.729122 0.746899 O\n0.750000 0.270878 0.253101 O\n0.750000 0.229122 0.753101 O\n0.250000 0.770878 0.246899 O\n0.560270 0.636420 0.130711 O\n0.060270 0.363580 0.869289 O\n0.439730 0.136420 0.369289 O\n0.939730 0.863580 0.630711 O\n0.439730 0.363580 0.869289 O\n0.939730 0.636420 0.130711 O\n0.560270 0.863580 0.630711 O\n0.060270 0.136420 0.369289 O\n0.250000 0.472277 0.227967 O\n0.750000 0.527723 0.772033 O\n0.750000 0.972277 0.272033 O\n0.250000 0.027723 0.727967 O\n0.250000 0.491918 0.013455 O\n0.750000 0.508082 0.986545 O\n0.750000 0.991918 0.486545 O\n0.250000 0.008082 0.513455 O\n",
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"volume": 689.3358386529942,
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"formula_full": "Ni8 P8 O36",
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"formula_anonymous": "A2B2C9",
"energy": -353.90881977,
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"spacegroup": 62
},
{
"id": "mp-753126",
"created_at": "2022-09-04T14:48:07.427967Z",
"structure_string": "Li3 Fe3 Sn2 O10\n1.0\n5.215003 0.000000 0.000000\n1.180312 5.218787 0.000000\n2.124611 1.761296 7.660356\nLi Fe Sn O\n3 3 2 10\ndirect\n0.529619 0.795363 0.386723 Li\n0.000000 0.500000 0.500000 Li\n0.470381 0.204637 0.613277 Li\n0.500000 0.000000 0.000000 Fe\n0.029899 0.688839 0.104039 Fe\n0.970101 0.311161 0.895961 Fe\n0.011618 0.879963 0.696623 Sn\n0.988382 0.120037 0.303377 Sn\n0.228868 0.955390 0.867509 O\n0.790361 0.678516 0.940242 O\n0.772225 0.895293 0.520259 O\n0.268339 0.802447 0.218988 O\n0.184033 0.505324 0.678623 O\n0.815967 0.494676 0.321377 O\n0.731661 0.197553 0.781012 O\n0.227775 0.104707 0.479741 O\n0.209639 0.321484 0.059758 O\n0.771132 0.044610 0.132491 O\n",
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{
"id": "mp-759608",
"created_at": "2022-09-04T14:48:08.265042Z",
"structure_string": "Li4 Fe8 P12 O48\n1.0\n8.779168 0.000000 0.000000\n0.008101 8.819961 0.000000\n0.026072 0.046504 12.274215\nLi Fe P O\n4 8 12 48\ndirect\n0.709150 0.727595 0.685894 Li\n0.215744 0.778116 0.180721 Li\n0.066101 0.090395 0.708587 Li\n0.061163 0.408810 0.288174 Li\n0.741423 0.044827 0.615653 Fe\n0.738789 0.466659 0.380853 Fe\n0.752310 0.533511 0.886584 Fe\n0.753615 0.960208 0.117903 Fe\n0.255687 0.034774 0.886911 Fe\n0.257686 0.456100 0.109940 Fe\n0.249153 0.537970 0.618283 Fe\n0.249610 0.966266 0.386809 Fe\n0.958968 0.751606 0.502290 P\n0.892560 0.895616 0.852262 P\n0.896889 0.608434 0.146630 P\n0.605075 0.396718 0.645983 P\n0.607544 0.107003 0.354212 P\n0.540204 0.248464 0.998509 P\n0.466547 0.747288 0.000964 P\n0.389760 0.893642 0.647561 P\n0.381792 0.603103 0.351756 P\n0.106055 0.107641 0.146751 P\n0.109477 0.390523 0.853683 P\n0.037023 0.250531 0.499498 P\n0.939361 0.346991 0.420834 O\n0.944049 0.145219 0.575234 O\n0.936435 0.412860 0.843140 O\n0.930876 0.094326 0.147171 O\n0.839477 0.562359 0.033993 O\n0.830426 0.940544 0.964037 O\n0.869366 0.644280 0.427617 O\n0.843679 0.838022 0.574765 O\n0.835223 0.734964 0.823015 O\n0.852812 0.772837 0.171419 O\n0.844326 0.010553 0.763012 O\n0.838845 0.494076 0.233914 O\n0.671560 0.512383 0.728379 O\n0.682466 0.999204 0.271424 O\n0.646732 0.273364 0.328834 O\n0.652021 0.233119 0.670394 O\n0.650821 0.340910 0.928138 O\n0.632376 0.141141 0.071344 O\n0.661669 0.445483 0.532544 O\n0.661597 0.063065 0.468342 O\n0.556301 0.589855 0.343681 O\n0.564119 0.910175 0.663488 O\n0.562598 0.641609 0.930970 O\n0.566087 0.842509 0.078408 O\n0.444775 0.349846 0.073356 O\n0.439439 0.155879 0.920831 O\n0.429702 0.406583 0.649189 O\n0.434003 0.087168 0.341170 O\n0.343771 0.931320 0.529799 O\n0.328919 0.566845 0.468187 O\n0.378593 0.855650 0.926020 O\n0.351898 0.661434 0.074685 O\n0.332356 0.767227 0.322064 O\n0.352373 0.725265 0.671576 O\n0.296593 0.998808 0.724021 O\n0.301991 0.491906 0.272817 O\n0.180380 0.501364 0.771058 O\n0.170124 0.990832 0.229796 O\n0.144402 0.222491 0.825997 O\n0.146681 0.273504 0.174581 O\n0.131377 0.352738 0.574651 O\n0.146968 0.160239 0.426745 O\n0.167803 0.431057 0.966781 O\n0.169616 0.060892 0.035545 O\n0.073655 0.597290 0.153162 O\n0.068549 0.902401 0.855784 O\n0.060050 0.657631 0.580023 O\n0.057669 0.855981 0.431624 O\n",
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"volume": 950.4160262400917,
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"formula_full": "Li4 Fe8 P12 O48",
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"spacegroup": 1
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{
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