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{
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{
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},
{
"id": "mp-756371",
"created_at": "2022-09-04T14:42:12.430999Z",
"structure_string": "Li2 Mn4 O8\n1.0\n5.154528 -2.947502 0.000000\n5.154528 2.947502 0.000000\n3.469064 0.000000 4.818975\nLi Mn O\n2 4 8\ndirect\n0.883423 0.883423 0.883423 Li\n0.500732 0.500732 0.500732 Li\n0.501001 0.994211 0.501001 Mn\n0.994211 0.501001 0.501001 Mn\n0.501001 0.501001 0.994211 Mn\n0.118636 0.118636 0.118636 Mn\n0.737347 0.737347 0.737347 O\n0.748617 0.748617 0.291232 O\n0.291232 0.748617 0.748617 O\n0.748617 0.291232 0.748617 O\n0.254791 0.704535 0.254791 O\n0.704535 0.254791 0.254791 O\n0.254791 0.254791 0.704535 O\n0.261066 0.261066 0.261066 O\n",
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"density": 4.10095613311895,
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"volume": 146.42919690624228,
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"formula_full": "Li2 Mn4 O8",
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},
{
"id": "mp-862861",
"created_at": "2022-09-04T14:42:12.590153Z",
"structure_string": "Pa3 Si1\n1.0\n4.447336 0.000000 0.000000\n0.000000 4.447336 0.000000\n0.000000 0.000000 4.447336\nPa Si\n3 1\ndirect\n0.000000 0.500000 0.500000 Pa\n0.500000 0.000000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n0.000000 0.000000 0.000000 Si\n",
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"spacegroup": 221
},
{
"id": "mp-1245829",
"created_at": "2022-09-04T14:42:12.319791Z",
"structure_string": "Mg1 Mn10 N8\n1.0\n7.566893 -0.021475 0.290235\n1.107596 3.920075 0.000000\n1.671797 -0.472358 6.402623\nMg Mn N\n1 10 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.434669 0.782666 0.823180 Mn\n0.565331 0.217334 0.176820 Mn\n0.083516 0.958243 0.782097 Mn\n0.916484 0.041757 0.217903 Mn\n0.640906 0.679547 0.420953 Mn\n0.359094 0.320453 0.579047 Mn\n0.804141 0.597930 0.964693 Mn\n0.195859 0.402070 0.035307 Mn\n0.299647 0.850177 0.287097 Mn\n0.700353 0.149823 0.712903 Mn\n0.197725 0.901138 0.045996 N\n0.802275 0.098862 0.954004 N\n0.351746 0.824126 0.571818 N\n0.648254 0.175874 0.428182 N\n0.708005 0.645997 0.708139 N\n0.291995 0.354003 0.291861 N\n0.904217 0.547891 0.222770 N\n0.095783 0.452109 0.777230 N\n",
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"density": 6.056315721394456,
"density_atomic": 0.10105414438670275,
"volume": 188.01801861082427,
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"formula_full": "Mg1 Mn10 N8",
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{
"id": "mp-1521277",
"created_at": "2022-09-04T14:42:13.553137Z",
"structure_string": "K4 Ba4 La4 Se4 O24\n1.0\n8.409421 0.000000 0.000000\n0.000000 8.412126 0.000000\n0.000000 0.000000 8.425065\nK Ba La Se O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.500000 -0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.750000 La\n0.250000 0.750000 0.250000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.250000 0.250000 Se\n0.750000 0.750000 0.250000 Se\n0.750000 0.250000 0.750000 Se\n0.250000 0.750000 0.750000 Se\n0.030257 0.238498 0.256728 O\n0.969743 0.761502 0.256728 O\n0.969743 0.238498 0.743272 O\n0.030257 0.761502 0.743272 O\n0.252303 0.030409 0.242596 O\n0.252303 0.969591 0.757404 O\n0.747697 0.969591 0.242596 O\n0.747697 0.030409 0.757404 O\n0.242736 0.257244 0.031006 O\n0.757264 0.257244 0.968994 O\n0.242736 0.742756 0.968994 O\n0.757264 0.742756 0.031006 O\n0.469743 0.261502 0.243272 O\n0.530257 0.738498 0.243272 O\n0.530257 0.261502 0.756728 O\n0.469743 0.738498 0.756728 O\n0.247697 0.469591 0.257404 O\n0.247697 0.530409 0.742596 O\n0.752303 0.530409 0.257404 O\n0.752303 0.469591 0.742596 O\n0.257264 0.242756 0.468994 O\n0.742736 0.242756 0.531006 O\n0.257264 0.757244 0.531006 O\n0.742736 0.757244 0.468994 O\n",
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"elements": [
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"density": 5.464047839745011,
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"volume": 595.9984418260501,
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"formula_full": "K4 Ba4 La4 Se4 O24",
"formula_reduced": "KBaLaSeO6",
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{
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"created_at": "2022-09-04T14:42:13.563121Z",
"structure_string": "Mg1 Cr2 Cu2 W4 O16\n1.0\n0.011852 -0.000005 -5.026685\n-4.844311 -5.876430 0.042379\n-4.844285 5.876410 0.042392\nMg Cr Cu W O\n1 2 2 4 16\ndirect\n0.750001 0.053937 0.946063 Mg\n0.749998 0.821612 0.178384 Cr\n0.250005 0.179895 0.820102 Cr\n0.750006 0.333155 0.666854 Cu\n0.249998 0.660171 0.339826 Cu\n0.762385 0.363779 0.184780 W\n0.245964 0.663643 0.835256 W\n0.737614 0.815220 0.636217 W\n0.254036 0.164746 0.336356 W\n0.422427 0.701789 0.055421 O\n0.583650 0.291912 0.945321 O\n0.077571 0.944580 0.298212 O\n0.916352 0.054676 0.708086 O\n0.920996 0.806870 0.926793 O\n0.064673 0.194914 0.074739 O\n0.579005 0.073207 0.193130 O\n0.435324 0.925262 0.805084 O\n0.908728 0.587200 0.193205 O\n0.113301 0.432900 0.818635 O\n0.591264 0.806795 0.412804 O\n0.386701 0.181364 0.567098 O\n0.564842 0.590668 0.695963 O\n0.415311 0.400163 0.307857 O\n0.935159 0.304037 0.409332 O\n0.084688 0.692145 0.599838 O\n",
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{
"id": "mp-1008527",
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"structure_string": "B2 C1 N1\n1.0\n2.525461 0.000000 0.000000\n0.000000 2.525461 0.000000\n0.000000 0.000000 3.968271\nB C N\n2 1 1\ndirect\n0.000000 0.500000 0.730474 B\n0.500000 0.000000 0.269526 B\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 N\n",
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{
"id": "mp-1518374",
"created_at": "2022-09-04T14:42:13.698232Z",
"structure_string": "Pr1 Zn1 Bi2 O6\n1.0\n-0.000000 -4.210430 -4.210430\n4.210430 0.000000 -4.210430\n4.210430 -4.210430 -0.000000\nPr Zn Bi O\n1 1 2 6\ndirect\n0.000000 -0.000000 -0.000000 Pr\n0.500000 0.500000 0.500000 Zn\n0.250000 0.250000 0.250000 Bi\n0.750000 0.750000 0.750000 Bi\n0.732307 0.267693 0.267693 O\n0.267693 0.732307 0.732307 O\n0.732307 0.267693 0.732307 O\n0.267693 0.732307 0.267693 O\n0.732307 0.732307 0.267693 O\n0.267693 0.267693 0.732307 O\n",
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{
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{
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"structure_string": "Li4 V3 Co1 Cu2 P6 O24\n1.0\n8.582197 0.000000 0.000000\n4.024511 7.604410 0.000000\n4.069122 2.443405 7.197599\nLi V Co Cu P O\n4 3 1 2 6 24\ndirect\n0.352299 0.752071 0.145472 Li\n0.656859 0.221609 0.844599 Li\n0.846534 0.656006 0.221762 Li\n0.218640 0.849206 0.656703 Li\n0.356770 0.357305 0.358366 V\n0.140452 0.142627 0.143692 V\n0.649894 0.645543 0.644370 V\n0.852284 0.853803 0.846327 Co\n0.987866 0.016046 0.997581 Cu\n0.499291 0.479315 0.513735 Cu\n0.450428 0.051864 0.750594 P\n0.753219 0.450951 0.050995 P\n0.052693 0.750522 0.452165 P\n0.959489 0.252244 0.539644 P\n0.254094 0.546567 0.959383 P\n0.541138 0.954589 0.249817 P\n0.698603 0.488209 0.886753 O\n0.891790 0.689196 0.492428 O\n0.491443 0.888821 0.693323 O\n0.263136 0.053146 0.918047 O\n0.605126 0.032205 0.807569 O\n0.423703 0.241771 0.592911 O\n0.909201 0.258797 0.070279 O\n0.584501 0.439209 0.236490 O\n0.995915 0.186966 0.385599 O\n0.247908 0.596881 0.423035 O\n0.946472 0.092924 0.731640 O\n0.205459 0.378286 0.004686 O\n0.810972 0.606004 0.028671 O\n0.072039 0.902701 0.255784 O\n0.761521 0.405624 0.565731 O\n0.030458 0.810971 0.603895 O\n0.412786 0.567532 0.762603 O\n0.092889 0.734914 0.935677 O\n0.574542 0.761212 0.407053 O\n0.386878 0.967521 0.195541 O\n0.732982 0.944348 0.088568 O\n0.487553 0.117746 0.308837 O\n0.110074 0.326519 0.496397 O\n0.315101 0.528230 0.110276 O\n",
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"chemical_system": "Co-Cu-Li-O-P-V",
"density": 3.310383196761936,
"density_atomic": 0.08515464457476449,
"volume": 469.73362638934634,
"volume_molar": 7.072005044554736,
"formula_full": "Li4 V3 Co1 Cu2 P6 O24",
"formula_reduced": "Li4V3CoCu2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -292.10446886,
"energy_per_atom": -7.3026117215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.87846886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.00269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.149000Z",
"spacegroup": 1
},
{
"id": "mp-1225234",
"created_at": "2022-09-04T14:42:12.378978Z",
"structure_string": "Er2 Se3 O12\n1.0\n-0.082983 0.000000 -6.552666\n0.000000 -7.047317 0.000000\n-5.949113 -3.523658 1.368516\nEr Se O\n2 3 12\ndirect\n0.862248 0.853229 0.420980 Er\n0.137752 0.274209 0.579020 Er\n0.370864 0.743609 0.584788 Se\n0.629136 0.328398 0.415212 Se\n0.000000 0.381109 0.000000 Se\n0.513632 0.876307 0.387539 O\n0.486368 0.263845 0.612461 O\n0.826036 0.110461 0.540121 O\n0.173964 0.650583 0.459879 O\n0.828957 0.196468 0.093738 O\n0.171043 0.290206 0.906262 O\n0.806382 0.496456 0.466572 O\n0.193618 0.963028 0.533428 O\n0.876963 0.624199 0.794420 O\n0.123037 0.418619 0.205580 O\n0.796292 0.775498 0.128278 O\n0.203708 0.903776 0.871722 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Er",
"Se",
"O"
],
"chemical_system": "Er-O-Se",
"density": 4.60085577087893,
"density_atomic": 0.061700903171812524,
"volume": 275.5227091678342,
"volume_molar": 9.760214924619058,
"formula_full": "Er2 Se3 O12",
"formula_reduced": "Er2(SeO4)3",
"formula_anonymous": "A2B3C12",
"energy": -109.09651642,
"energy_per_atom": -6.417442142352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.85251642,
"band_gap": 0.6339,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.050000Z",
"spacegroup": 5
}
]
}