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{
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{
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"structure_string": "Na2 Mg6 Si8 O22 F2\n1.0\n5.275864 0.426816 0.815681\n0.670257 8.533090 4.736594\n-0.536270 -0.053327 10.265309\nNa Mg Si O F\n2 6 8 22 2\ndirect\n0.000435 0.498489 0.002446 Na\n0.499901 0.270510 0.459604 Na\n0.000011 0.000777 0.998381 Mg\n0.999952 0.180432 0.639408 Mg\n0.000322 0.821405 0.356889 Mg\n0.499916 0.090378 0.819369 Mg\n0.500121 0.741055 0.517945 Mg\n0.500149 0.911522 0.176791 Mg\n0.215645 0.116755 0.344393 Si\n0.222567 0.463546 0.659466 Si\n0.280635 0.634227 0.168229 Si\n0.272174 0.801789 0.827911 Si\n0.719391 0.197021 0.168830 Si\n0.727524 0.370067 0.828537 Si\n0.784436 0.538904 0.343921 Si\n0.777138 0.877619 0.658753 Si\n0.054987 0.530988 0.248662 O\n0.205032 0.110025 0.501879 O\n0.049774 0.771222 0.750921 O\n0.227311 0.624218 0.505450 O\n0.212037 0.803771 0.169229 O\n0.276868 0.290800 0.666417 O\n0.287060 0.653992 0.999030 O\n0.438616 0.222444 0.241872 O\n0.213027 0.969609 0.831720 O\n0.285218 0.942660 0.347116 O\n0.454025 0.477926 0.750137 O\n0.561018 0.535589 0.241668 O\n0.713290 0.346491 0.999771 O\n0.722907 0.043247 0.666022 O\n0.788197 0.026766 0.169274 O\n0.545352 0.772607 0.748943 O\n0.715035 0.710248 0.346816 O\n0.786872 0.198694 0.831789 O\n0.795781 0.388458 0.501381 O\n0.944606 0.219581 0.249766 O\n0.772998 0.870929 0.504717 O\n0.949669 0.477825 0.751484 O\n0.295518 0.101931 0.002696 F\n0.704484 0.895482 0.002368 F\n",
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{
"id": "mp-1009020",
"created_at": "2022-09-04T14:39:14.491423Z",
"structure_string": "K1 Cu1 O1\n1.0\n0.000000 2.936332 2.936332\n2.936332 0.000000 2.936332\n2.936332 2.936332 0.000000\nK Cu O\n1 1 1\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 O\n",
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},
{
"id": "mp-1211445",
"created_at": "2022-09-04T14:39:14.495253Z",
"structure_string": "Mg2 Mn1 Ge2\n1.0\n9.075829 0.000000 0.000000\n0.000000 9.075829 0.000000\n0.000000 0.000000 29.264244\nMg Mn Ge\n2 1 2\ndirect\n0.500000 0.500000 0.662860 Mg\n0.500000 0.500000 0.337140 Mg\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.248878 Ge\n0.500000 0.500000 0.751122 Ge\n",
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{
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"structure_string": "Li1 Mg14 Cd1\n1.0\n6.369216 -0.003977 0.000000\n-3.188053 5.521868 0.000000\n0.000000 0.000000 10.298378\nLi Mg Cd\n1 14 1\ndirect\n0.165245 0.332622 0.125000 Li\n0.167188 0.333593 0.625000 Mg\n0.168874 0.834437 0.625000 Mg\n0.668407 0.331466 0.125000 Mg\n0.666656 0.332901 0.625000 Mg\n0.668407 0.836940 0.125000 Mg\n0.666656 0.833755 0.625000 Mg\n0.330734 0.165879 0.371571 Mg\n0.330734 0.165879 0.878428 Mg\n0.330734 0.664856 0.371571 Mg\n0.330734 0.664856 0.878428 Mg\n0.833772 0.166887 0.375587 Mg\n0.833772 0.166887 0.874413 Mg\n0.834961 0.667481 0.373309 Mg\n0.834961 0.667481 0.876691 Mg\n0.168166 0.834082 0.125000 Cd\n",
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{
"id": "mp-22755",
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"structure_string": "Tb4 Ge4 Ir4\n1.0\n4.349670 0.000000 0.000000\n0.000000 6.949236 0.000000\n0.000000 0.000000 7.601124\nTb Ge Ir\n4 4 4\ndirect\n0.750000 0.499606 0.807400 Tb\n0.250000 0.000394 0.307400 Tb\n0.750000 0.999606 0.692600 Tb\n0.250000 0.500394 0.192600 Tb\n0.250000 0.793875 0.893080 Ge\n0.250000 0.293875 0.606920 Ge\n0.750000 0.206125 0.106920 Ge\n0.750000 0.706125 0.393080 Ge\n0.250000 0.661535 0.568773 Ir\n0.250000 0.161535 0.931227 Ir\n0.750000 0.838465 0.068773 Ir\n0.750000 0.338465 0.431227 Ir\n",
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:39:14.541020Z",
"structure_string": "Li4 V6 P8 O28\n1.0\n-2.918631 6.457975 0.168755\n0.976207 1.666678 7.227168\n8.283757 6.523734 0.095391\nLi V P O\n4 6 8 28\ndirect\n0.690939 0.690390 0.334423 Li\n0.191030 0.690339 0.834428 Li\n0.309077 0.309610 0.665619 Li\n0.809028 0.309605 0.165580 Li\n0.499840 0.000548 0.499966 V\n0.661485 0.311255 0.853750 V\n0.338585 0.688697 0.146204 V\n0.999629 0.000058 0.999910 V\n0.160488 0.311253 0.353939 V\n0.839575 0.688515 0.646200 V\n0.270662 0.656078 0.465611 P\n0.770475 0.656043 0.965731 P\n0.729469 0.343964 0.534377 P\n0.229504 0.343882 0.034291 P\n0.982191 0.932113 0.331149 P\n0.482283 0.932088 0.831099 P\n0.017802 0.067866 0.668842 P\n0.517671 0.067843 0.168904 P\n0.039839 0.850623 0.204005 O\n0.540042 0.850555 0.703971 O\n0.960147 0.149402 0.795958 O\n0.460010 0.149489 0.295980 O\n0.302866 0.550019 0.352305 O\n0.803008 0.549979 0.852370 O\n0.697234 0.449986 0.647689 O\n0.197010 0.449911 0.147668 O\n0.972246 0.142176 0.300939 O\n0.472298 0.142154 0.800975 O\n0.027863 0.857812 0.699061 O\n0.527687 0.857793 0.199035 O\n0.454447 0.716950 0.483773 O\n0.954370 0.716847 0.983816 O\n0.545600 0.283221 0.516239 O\n0.045627 0.283063 0.016180 O\n0.150965 0.858086 0.414765 O\n0.650993 0.858065 0.914769 O\n0.849030 0.141877 0.585240 O\n0.348999 0.141858 0.085245 O\n0.856241 0.447662 0.407169 O\n0.356393 0.447584 0.907145 O\n0.143891 0.552297 0.592819 O\n0.643605 0.552343 0.092868 O\n0.204046 0.143007 0.572504 O\n0.704014 0.142879 0.072542 O\n0.795885 0.857119 0.427495 O\n0.295912 0.857095 0.927451 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.2744928749477817,
"density_atomic": 0.08813710659813268,
"volume": 521.9141151267902,
"volume_molar": 6.832696230270383,
"formula_full": "Li4 V6 P8 O28",
"formula_reduced": "Li2V3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -363.97427015,
"energy_per_atom": -7.912484133695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.53827015,
"band_gap": 2.9492000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.198000Z",
"spacegroup": 2
},
{
"id": "mp-1248468",
"created_at": "2022-09-04T14:39:11.465129Z",
"structure_string": "Na4 Ca4 Al4 Si8 O28\n1.0\n11.504440 0.000000 0.000000\n0.000000 7.685079 0.000000\n0.000000 0.000000 7.872505\nNa Ca Al Si O\n4 4 4 8 28\ndirect\n0.913184 0.768233 0.283973 Na\n0.586816 0.731767 0.783973 Na\n0.413184 0.231767 0.716027 Na\n0.086816 0.268233 0.216027 Na\n0.104750 0.066007 0.594022 Ca\n0.395250 0.433993 0.094022 Ca\n0.604750 0.933993 0.405978 Ca\n0.895250 0.566007 0.905978 Ca\n0.991728 0.992197 0.990598 Al\n0.491728 0.007803 0.009402 Al\n0.508272 0.507803 0.490598 Al\n0.008272 0.492197 0.509402 Al\n0.642071 0.651660 0.136929 Si\n0.635544 0.358157 0.853445 Si\n0.864456 0.141843 0.353445 Si\n0.857929 0.848340 0.636929 Si\n0.142071 0.348340 0.863071 Si\n0.135544 0.641843 0.146555 Si\n0.357929 0.151660 0.363071 Si\n0.364456 0.858157 0.646555 Si\n0.082642 0.481589 0.008603 O\n0.082849 0.153931 0.900125 O\n0.060947 0.808583 0.078753 O\n0.074171 0.582233 0.327492 O\n0.090178 0.398305 0.675722 O\n0.220044 0.158174 0.381050 O\n0.227099 0.859067 0.647216 O\n0.272901 0.640933 0.147216 O\n0.279956 0.341826 0.881050 O\n0.425829 0.917767 0.827492 O\n0.439053 0.691417 0.578753 O\n0.417151 0.346069 0.400125 O\n0.409822 0.101695 0.175722 O\n0.417358 0.018411 0.508602 O\n0.582642 0.518411 0.991398 O\n0.582849 0.846069 0.099875 O\n0.590178 0.601695 0.324278 O\n0.574171 0.417767 0.672508 O\n0.560947 0.191417 0.921247 O\n0.727099 0.140933 0.352784 O\n0.720044 0.841826 0.618950 O\n0.772901 0.359067 0.852784 O\n0.779956 0.658174 0.118950 O\n0.909822 0.898305 0.824278 O\n0.917151 0.653931 0.599875 O\n0.939053 0.308583 0.421247 O\n0.925829 0.082233 0.172508 O\n0.917358 0.981589 0.491397 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Na-O-Si",
"density": 2.4641415661245594,
"density_atomic": 0.06896273431149416,
"volume": 696.0280864617594,
"volume_molar": 8.732456478304512,
"formula_full": "Na4 Ca4 Al4 Si8 O28",
"formula_reduced": "NaCaAlSi2O7",
"formula_anonymous": "ABCD2E7",
"energy": -360.59909959,
"energy_per_atom": -7.512481241458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.36309959,
"band_gap": 4.2369,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0060743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.100000Z",
"spacegroup": 19
}
]
}