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{
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"structure_string": "K4 Cu2 P2 C2 O14\n1.0\n7.843410 0.000000 0.000000\n0.000000 5.240610 0.000000\n0.000000 0.001219 9.244402\nK Cu P C O\n4 2 2 2 14\ndirect\n0.022242 0.242518 0.746425 K\n0.477758 0.242518 0.746425 K\n0.522242 0.757482 0.253575 K\n0.977758 0.757482 0.253575 K\n0.750000 0.773098 0.645247 Cu\n0.250000 0.226902 0.354753 Cu\n0.250000 0.715955 0.574630 P\n0.750000 0.284045 0.425370 P\n0.750000 0.728460 0.902370 C\n0.250000 0.271540 0.097630 C\n0.250000 0.283963 0.963254 O\n0.750000 0.942331 0.828685 O\n0.750000 0.533839 0.812880 O\n0.087078 0.754619 0.662886 O\n0.412922 0.754619 0.662886 O\n0.750000 0.118550 0.567723 O\n0.250000 0.423945 0.522090 O\n0.750000 0.576055 0.477910 O\n0.250000 0.881450 0.432277 O\n0.587077 0.245381 0.337114 O\n0.912922 0.245381 0.337114 O\n0.250000 0.466161 0.187120 O\n0.250000 0.057669 0.171315 O\n0.750000 0.716037 0.036746 O\n",
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{
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"structure_string": "Na6 Cu2 O4\n1.0\n-2.670640 3.007334 5.285694\n2.670640 -3.007334 5.285694\n2.670640 3.007334 -5.285694\nNa Cu O\n6 2 4\ndirect\n0.487139 0.237139 0.250000 Na\n0.750000 0.500000 0.250000 Na\n0.250000 0.500000 0.750000 Na\n0.987139 0.237139 0.750000 Na\n0.512861 0.762861 0.750000 Na\n0.012861 0.762861 0.250000 Na\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.375730 0.126272 0.750542 O\n0.875730 0.625188 0.749458 O\n0.124270 0.374812 0.250542 O\n0.624270 0.873728 0.249458 O\n",
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"formula_full": "Na6 Cu2 O4",
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"spacegroup": 72
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{
"id": "mp-754353",
"created_at": "2022-09-04T14:48:01.135292Z",
"structure_string": "Zr3 N4\n1.0\n8.551067 -1.732638 0.000000\n8.551067 1.732638 0.000000\n8.199995 0.000000 2.980412\nZr N\n3 4\ndirect\n0.777704 0.777704 0.777704 Zr\n0.222296 0.222296 0.222296 Zr\n0.000000 0.000000 0.000000 Zr\n0.378258 0.378258 0.378258 N\n0.132136 0.132136 0.132136 N\n0.867864 0.867864 0.867864 N\n0.621742 0.621742 0.621742 N\n",
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"formula_full": "Zr3 N4",
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"energy": -70.39117145,
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},
{
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"created_at": "2022-09-04T14:43:46.738145Z",
"structure_string": "Ba8 O2 F12\n1.0\n8.790956 0.000000 0.000000\n0.000000 8.790956 0.000000\n0.000000 0.000000 6.329987\nBa O F\n8 2 12\ndirect\n0.000000 0.254183 0.296744 Ba\n0.754183 0.500000 0.796744 Ba\n0.245817 0.500000 0.796744 Ba\n0.000000 0.745817 0.296744 Ba\n0.500000 0.754183 0.203256 Ba\n0.254183 0.000000 0.703256 Ba\n0.745817 0.000000 0.703256 Ba\n0.500000 0.245817 0.203256 Ba\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.719125 0.280875 0.500000 F\n0.280875 0.280875 0.500000 F\n0.000000 0.500000 0.539831 F\n0.000000 0.500000 0.039831 F\n0.280875 0.719125 0.500000 F\n0.719125 0.719125 0.500000 F\n0.780875 0.780875 0.000000 F\n0.219125 0.780875 0.000000 F\n0.500000 0.000000 0.960169 F\n0.500000 0.000000 0.460169 F\n0.780875 0.219125 0.000000 F\n0.219125 0.219125 0.000000 F\n",
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"formula_full": "Ba8 O2 F12",
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{
"id": "mp-754355",
"created_at": "2022-09-04T14:47:59.245094Z",
"structure_string": "Tm4 H12 O12\n1.0\n10.238331 0.000000 0.000000\n0.000000 5.320909 0.000000\n0.000000 0.622012 6.176535\nTm H O\n4 12 12\ndirect\n0.670194 0.990644 0.960089 Tm\n0.170194 0.009356 0.539911 Tm\n0.829806 0.990644 0.460089 Tm\n0.329806 0.009356 0.039911 Tm\n0.193229 0.412491 0.812580 H\n0.974791 0.759316 0.805666 H\n0.388154 0.688905 0.730681 H\n0.888154 0.311095 0.769319 H\n0.474791 0.240684 0.694334 H\n0.693229 0.587509 0.687420 H\n0.306771 0.412491 0.312580 H\n0.525209 0.759316 0.305666 H\n0.111846 0.688905 0.230681 H\n0.611846 0.311095 0.269319 H\n0.025209 0.240684 0.194334 H\n0.806771 0.587509 0.187420 H\n0.493177 0.208207 0.848354 O\n0.181206 0.228831 0.829834 O\n0.806692 0.223261 0.745138 O\n0.306692 0.776739 0.754862 O\n0.681206 0.771169 0.670166 O\n0.993177 0.791793 0.651646 O\n0.006823 0.208207 0.348354 O\n0.318794 0.228831 0.329834 O\n0.693308 0.223261 0.245138 O\n0.193308 0.776739 0.254862 O\n0.818794 0.771169 0.170166 O\n0.506823 0.791793 0.151646 O\n",
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"elements": [
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"formula_full": "Tm4 H12 O12",
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{
"id": "mp-754356",
"created_at": "2022-09-04T14:44:20.590930Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n0.074433 6.630160 -0.009295\n0.060950 -0.012982 10.567898\n9.042513 0.107304 -5.204656\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.226340 0.432578 0.089582 Na\n0.226445 0.932319 0.089659 Na\n0.494617 0.254036 0.262376 Na\n0.494955 0.754043 0.262422 Na\n0.501498 0.744013 0.739442 Na\n0.501556 0.244168 0.739439 Na\n0.990113 0.742377 0.735448 Na\n0.990040 0.242307 0.735469 Na\n0.762109 0.580807 0.928712 Na\n0.762053 0.080786 0.928622 Na\n0.763037 0.064821 0.349538 Mn\n0.249080 0.434946 0.645983 Mn\n0.762825 0.564173 0.349421 Mn\n0.249264 0.934780 0.645851 Mn\n0.256854 0.560910 0.421121 P\n0.256997 0.060907 0.421171 P\n0.747230 0.438984 0.580748 P\n0.747430 0.938880 0.580495 P\n0.742727 0.390473 0.057351 C\n0.742724 0.890535 0.057281 C\n0.252431 0.606605 0.935854 C\n0.252577 0.106403 0.935727 C\n0.274659 0.170620 0.073998 O\n0.274653 0.671095 0.074126 O\n0.756937 0.532886 0.129653 O\n0.756961 0.032983 0.129613 O\n0.732593 0.322324 0.130723 O\n0.732593 0.822355 0.130612 O\n0.070391 0.542074 0.326853 O\n0.070612 0.042033 0.326851 O\n0.442244 0.551252 0.322250 O\n0.442389 0.051316 0.322374 O\n0.273503 0.433342 0.455754 O\n0.273619 0.933285 0.455774 O\n0.740499 0.295661 0.435849 O\n0.740727 0.795393 0.435865 O\n0.250775 0.705588 0.570019 O\n0.250749 0.205549 0.570107 O\n0.749126 0.572299 0.553208 O\n0.749141 0.072203 0.552940 O\n0.562355 0.458473 0.685945 O\n0.562577 0.958516 0.685830 O\n0.934135 0.451489 0.676038 O\n0.934454 0.951712 0.675873 O\n0.239411 0.674852 0.860639 O\n0.239644 0.174888 0.860741 O\n0.240263 0.462189 0.860364 O\n0.240467 0.961988 0.859990 O\n0.743704 0.823108 0.913993 O\n0.743720 0.322954 0.914024 O\n",
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{
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"structure_string": "Li2 Fe2 P2 O8\n1.0\n0.000000 4.369511 0.000000\n2.184755 -2.184755 4.626006\n6.554267 2.184755 -4.626006\nLi Fe P O\n2 2 2 8\ndirect\n0.500000 0.250000 0.250000 Li\n0.500000 0.750000 0.750000 Li\n0.750000 0.375000 0.875000 Fe\n0.750000 0.875000 0.375000 Fe\n0.000000 0.000000 0.000000 P\n0.000000 0.500000 0.500000 P\n0.321782 0.238090 0.044752 O\n0.321782 0.738090 0.544752 O\n0.717158 0.967552 0.160891 O\n0.717158 0.467552 0.660891 O\n0.871557 0.551918 0.358579 O\n0.871557 0.051918 0.858579 O\n0.089503 0.242440 0.435778 O\n0.089503 0.742440 0.935778 O\n",
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"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
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{
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"structure_string": "Zn2 Se2 O8\n1.0\n2.788348 -4.145526 0.000000\n2.788348 4.145526 0.000000\n0.000000 0.000000 6.597167\nZn Se O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.649084 0.350916 0.250000 Se\n0.350916 0.649084 0.750000 Se\n0.228303 0.280836 0.750000 O\n0.280836 0.228303 0.250000 O\n0.754886 0.245114 0.036716 O\n0.754886 0.245114 0.463284 O\n0.245114 0.754886 0.536716 O\n0.245114 0.754886 0.963284 O\n0.771697 0.719164 0.250000 O\n0.719164 0.771697 0.750000 O\n",
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{
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{
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"structure_string": "Li3 Fe1 O4\n1.0\n-2.018527 2.018527 4.319268\n2.018527 -2.018527 4.319268\n2.018527 2.018527 -4.319268\nLi Fe O\n3 1 4\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 O\n0.212415 0.212415 0.000000 O\n0.500000 0.000000 0.500000 O\n0.787585 0.787585 0.000000 O\n",
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{
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"structure_string": "Hf8 N8 O4\n1.0\n5.489714 0.000000 0.000000\n0.000000 5.815153 0.000000\n0.000000 0.649664 7.904385\nHf N O\n8 8 4\ndirect\n0.999735 0.279184 0.143050 Hf\n0.000265 0.279184 0.643050 Hf\n0.487974 0.210586 0.354430 Hf\n0.512026 0.210586 0.854430 Hf\n0.487974 0.789414 0.145570 Hf\n0.512026 0.789414 0.645570 Hf\n0.999735 0.720816 0.356950 Hf\n0.000265 0.720816 0.856950 Hf\n0.651509 0.152322 0.100164 N\n0.348491 0.152322 0.600164 N\n0.284061 0.500000 0.250000 N\n0.715939 0.500000 0.750000 N\n0.651509 0.847678 0.399836 N\n0.348491 0.847678 0.899836 N\n0.192221 0.000000 0.250000 N\n0.807779 0.000000 0.750000 N\n0.846613 0.350707 0.398537 O\n0.153387 0.350707 0.898537 O\n0.846613 0.649293 0.101463 O\n0.153387 0.649293 0.601463 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 10.555205986126838,
"density_atomic": 0.0792594483257768,
"volume": 252.33584667148872,
"volume_molar": 7.598009937247413,
"formula_full": "Hf8 N8 O4",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -214.87792695,
"energy_per_atom": -10.7438963475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.24192695,
"band_gap": 1.9174000000000009,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.937000Z",
"spacegroup": 13
},
{
"id": "mp-754362",
"created_at": "2022-09-04T14:44:07.816923Z",
"structure_string": "Li3 V2 F9\n1.0\n2.648324 5.025364 0.000000\n-2.648324 5.025364 0.000000\n0.000000 0.795074 7.397250\nLi V F\n3 2 9\ndirect\n0.815699 0.464306 0.538264 Li\n0.969216 0.030784 0.000000 Li\n0.535694 0.184301 0.461736 Li\n0.622304 0.664724 0.152295 V\n0.335276 0.377696 0.847705 V\n0.026563 0.455231 0.045666 F\n0.711277 0.361706 0.333213 F\n0.676102 0.834822 0.354629 F\n0.220533 0.863438 0.189492 F\n0.544769 0.973437 0.954334 F\n0.638294 0.288723 0.666787 F\n0.602735 0.397265 0.000000 F\n0.165178 0.323898 0.645371 F\n0.136562 0.779467 0.810508 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.47686155692653,
"density_atomic": 0.07110319285204822,
"volume": 196.89692457455814,
"volume_molar": 8.469578535707802,
"formula_full": "Li3 V2 F9",
"formula_reduced": "Li3V2F9",
"formula_anonymous": "A2B3C9",
"energy": -85.05394398000001,
"energy_per_atom": -6.0752817128571435,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -77.49594398,
"band_gap": 2.0148,
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"is_magnetic": true,
"total_magnetization": 3.999935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.494000Z",
"spacegroup": 5
}
]
}