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{
"id": "mp-1521367",
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"structure_string": "Ba1 Nd1 Zr4 O12\n1.0\n0.000000 -4.177062 -4.179235\n0.000000 -4.177062 4.179235\n-8.295442 0.000000 0.000000\nBa Nd Zr O\n1 1 4 12\ndirect\n0.473690 0.526310 -0.000000 Ba\n0.032542 0.967458 0.500000 Nd\n0.515476 0.011797 0.253862 Zr\n0.515476 0.011797 0.746138 Zr\n0.988203 0.484524 0.746138 Zr\n0.988203 0.484524 0.253862 Zr\n0.276554 0.277389 0.252601 O\n0.722611 0.723446 0.252601 O\n0.722611 0.723446 0.747399 O\n0.276554 0.277389 0.747399 O\n0.225199 0.774801 0.242677 O\n0.800817 0.199183 0.311678 O\n0.800817 0.199183 0.688322 O\n0.225199 0.774801 0.757323 O\n0.519069 0.029485 -0.000000 O\n0.426886 0.983723 0.500000 O\n0.970515 0.480931 -0.000000 O\n0.016277 0.573114 0.500000 O\n",
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{
"id": "mp-768190",
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"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n6.470296 0.000000 0.000000\n0.000000 4.956144 0.000000\n0.000000 0.458364 8.379961\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.750000 0.255605 0.910940 Li\n0.980973 0.766157 0.733474 Li\n0.519027 0.766157 0.733474 Li\n0.480973 0.233843 0.266526 Li\n0.019027 0.233843 0.266526 Li\n0.250000 0.744395 0.089060 Li\n0.250000 0.211037 0.655590 Mg\n0.750000 0.788963 0.344410 Mg\n0.750000 0.287276 0.586109 P\n0.250000 0.712724 0.413891 P\n0.250000 0.275614 0.955819 C\n0.750000 0.724386 0.044181 C\n0.250000 0.027508 0.914966 O\n0.750000 0.664527 0.894470 O\n0.250000 0.470084 0.845647 O\n0.938693 0.187041 0.687391 O\n0.561307 0.187041 0.687391 O\n0.750000 0.602038 0.566959 O\n0.250000 0.823060 0.583150 O\n0.750000 0.176940 0.416850 O\n0.250000 0.397962 0.433041 O\n0.438693 0.812959 0.312609 O\n0.061307 0.812959 0.312609 O\n0.750000 0.529916 0.154353 O\n0.250000 0.335473 0.105530 O\n0.750000 0.972492 0.085034 O\n",
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"density_atomic": 0.09675274274983899,
"volume": 268.72623205343984,
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"formula_full": "Li6 Mg2 P2 C2 O14",
"formula_reduced": "Li3MgPCO7",
"formula_anonymous": "ABCD3E7",
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"updated_at": "2021-11-28T01:37:36.120000Z",
"spacegroup": 11
},
{
"id": "mp-1222570",
"created_at": "2022-09-04T14:46:29.765454Z",
"structure_string": "Li2 W6 O18 F2\n1.0\n6.488639 3.745225 0.000000\n-6.488639 3.745225 0.000000\n0.000000 3.721950 7.680404\nLi W O F\n2 6 18 2\ndirect\n0.054738 0.803936 0.500090 Li\n0.803936 0.054738 0.000090 Li\n0.483367 0.232710 0.487302 W\n0.232710 0.483367 0.987302 W\n0.740014 0.489603 0.972458 W\n0.227047 0.978161 0.995262 W\n0.489603 0.740014 0.472458 W\n0.978161 0.227047 0.495262 W\n0.929523 0.387561 0.002008 O\n0.133911 0.175603 0.009491 O\n0.387561 0.929523 0.502008 O\n0.175603 0.133911 0.509491 O\n0.753961 0.931646 0.510502 O\n0.185623 0.507208 0.501607 O\n0.931646 0.753961 0.010502 O\n0.507208 0.185623 0.001607 O\n0.595235 0.343163 0.251885 O\n0.340661 0.091728 0.756459 O\n0.343163 0.595235 0.751885 O\n0.091728 0.340661 0.256459 O\n0.753550 0.289743 0.511108 O\n0.544183 0.507645 0.500712 O\n0.289743 0.753550 0.011108 O\n0.507645 0.544183 0.000712 O\n0.858101 0.609224 0.742706 O\n0.609224 0.858101 0.242706 O\n0.101162 0.848991 0.258411 F\n0.848991 0.101162 0.758411 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
"chemical_system": "F-Li-O-W",
"density": 6.418627221590346,
"density_atomic": 0.07500883914818066,
"volume": 373.289339202887,
"volume_molar": 8.02857480316847,
"formula_full": "Li2 W6 O18 F2",
"formula_reduced": "LiW3O9F",
"formula_anonymous": "ABC3D9",
"energy": -239.01176518,
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"updated_at": "2021-11-28T01:37:38.839000Z",
"spacegroup": 9
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{
"id": "mp-1184044",
"created_at": "2022-09-04T14:46:29.791161Z",
"structure_string": "Cu1 Hg1 O3\n1.0\n3.831720 0.000000 0.000000\n0.000000 3.831720 0.000000\n0.000000 0.000000 3.831720\nCu Hg O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"density": 9.213171513943983,
"density_atomic": 0.08887686085370765,
"volume": 56.257612521104434,
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"formula_full": "Cu1 Hg1 O3",
"formula_reduced": "CuHgO3",
"formula_anonymous": "ABC3",
"energy": -20.99000252,
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"updated_at": "2021-11-28T01:37:38.154000Z",
"spacegroup": 221
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{
"id": "mp-976952",
"created_at": "2022-09-04T14:46:28.706809Z",
"structure_string": "Na1 Pu1 O3\n1.0\n4.238349 0.000000 0.000000\n0.000000 4.238349 0.000000\n0.000000 0.000000 4.238349\nNa Pu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Pu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Na-O-Pu",
"density": 6.869939597891934,
"density_atomic": 0.06567194197935211,
"volume": 76.13601561488844,
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"formula_full": "Na1 Pu1 O3",
"formula_reduced": "NaPuO3",
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"updated_at": "2021-11-28T01:37:40.525000Z",
"spacegroup": 221
},
{
"id": "mp-1246166",
"created_at": "2022-09-04T14:46:29.838227Z",
"structure_string": "Zr1 Fe2 N2\n1.0\n3.030444 0.000016 0.000008\n-1.515208 2.624416 -0.000017\n0.000093 0.000012 6.552326\nZr Fe N\n1 2 2\ndirect\n0.000001 0.000000 0.000004 Zr\n0.666670 0.333336 0.342903 Fe\n0.333330 0.666664 0.657096 Fe\n0.666662 0.333329 0.772942 N\n0.333336 0.666671 0.227056 N\n",
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{
"id": "mp-1245842",
"created_at": "2022-09-04T14:46:27.914729Z",
"structure_string": "Ni4 Ge4 N8\n1.0\n5.365025 0.000000 0.000000\n0.000000 6.491356 0.000000\n0.000000 0.000000 5.121195\nNi Ge N\n4 4 8\ndirect\n0.574325 0.878835 0.993636 Ni\n0.425675 0.121165 0.493636 Ni\n0.925675 0.378835 0.493636 Ni\n0.074325 0.621165 0.993636 Ni\n0.579110 0.376050 0.998557 Ge\n0.420890 0.623950 0.498557 Ge\n0.920890 0.876050 0.498557 Ge\n0.079110 0.123950 0.998557 Ge\n0.569645 0.385637 0.365890 N\n0.430355 0.614363 0.865890 N\n0.930355 0.885637 0.865890 N\n0.069645 0.114363 0.365890 N\n0.590250 0.860904 0.382918 N\n0.409750 0.139096 0.882918 N\n0.909750 0.360904 0.882918 N\n0.090250 0.639096 0.382918 N\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ge-N-Ni",
"density": 5.934360768626749,
"density_atomic": 0.08971013131519984,
"volume": 178.35220799960055,
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"formula_full": "Ni4 Ge4 N8",
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{
"id": "mp-1207863",
"created_at": "2022-09-04T14:46:30.382364Z",
"structure_string": "V1 Ag4 O4\n1.0\n-3.917127 3.917127 2.305518\n3.917127 -3.917127 2.305518\n3.917127 3.917127 -2.305518\nV Ag O\n1 4 4\ndirect\n0.000000 0.000000 0.000000 V\n0.555781 0.815779 0.410377 Ag\n0.405402 0.145404 0.589623 Ag\n0.854596 0.444219 0.259998 Ag\n0.184221 0.594598 0.740002 Ag\n0.373560 0.306595 0.255004 O\n0.051591 0.118556 0.744996 O\n0.881444 0.626440 0.933035 O\n0.693405 0.948409 0.066965 O\n",
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"formula_full": "V1 Ag4 O4",
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"formula_anonymous": "AB4C4",
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{
"id": "mp-1073940",
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"structure_string": "Mg12 Si10\n1.0\n5.356878 0.000000 0.000000\n-0.891603 6.025387 0.000000\n-1.180358 -2.815288 13.383861\nMg Si\n12 10\ndirect\n0.832960 0.536098 0.081322 Mg\n0.887588 0.233690 0.468066 Mg\n0.620021 0.904244 0.722162 Mg\n0.681940 0.416498 0.293509 Mg\n0.525624 0.873709 0.258147 Mg\n0.792034 0.461738 0.841909 Mg\n0.467782 0.341748 0.607320 Mg\n0.402549 0.790509 0.487582 Mg\n0.041208 0.069489 0.174516 Mg\n0.810022 0.994962 0.950467 Mg\n0.282425 0.738382 0.995091 Mg\n0.343533 0.239146 0.926056 Mg\n0.018658 0.850873 0.343846 Si\n0.868514 0.700897 0.498345 Si\n0.110521 0.851826 0.804983 Si\n0.333178 0.458758 0.131876 Si\n0.346946 0.192123 0.399481 Si\n0.128567 0.936383 0.643034 Si\n0.962928 0.279542 0.666507 Si\n0.193664 0.486032 0.307772 Si\n0.544185 0.124745 0.107985 Si\n0.298168 0.518821 0.786545 Si\n",
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"formula_full": "Mg12 Si10",
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"energy": -71.45415515,
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"spacegroup": 1
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{
"id": "mp-1236645",
"created_at": "2022-09-04T14:46:29.046586Z",
"structure_string": "Li1 Pr2 Br2 O4\n1.0\n0.000000 -4.355673 0.000000\n-5.041949 0.000000 2.638521\n-0.001611 0.000000 -7.596321\nLi Pr Br O\n1 2 2 4\ndirect\n0.750000 0.300188 0.915697 Li\n0.750000 0.161813 0.374250 Pr\n0.250000 0.808576 0.613800 Pr\n0.750000 0.737714 0.925506 Br\n0.250000 0.305115 0.081358 Br\n0.750000 0.607395 0.460462 O\n0.250000 0.273625 0.542694 O\n0.750000 0.040085 0.642782 O\n0.250000 0.990489 0.378635 O\n",
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"volume": 166.84193621864907,
"volume_molar": 11.163840273107187,
"formula_full": "Li1 Pr2 Br2 O4",
"formula_reduced": "LiPr2(BrO2)2",
"formula_anonymous": "AB2C2D4",
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{
"id": "mp-771021",
"created_at": "2022-09-04T14:46:29.805156Z",
"structure_string": "Na6 Li6 Mn4 P4 C4 O28\n1.0\n0.027474 -6.788158 5.094053\n8.806981 0.139820 0.259809\n0.242314 6.819218 5.137412\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.126948 0.253655 0.136385 Na\n0.626910 0.253560 0.636279 Na\n0.880463 0.250408 0.380686 Na\n0.380552 0.250342 0.880673 Na\n0.120172 0.754822 0.615294 Na\n0.620191 0.754909 0.115293 Na\n0.272256 0.103834 0.507696 Li\n0.772252 0.103856 0.007762 Li\n0.888592 0.723845 0.854927 Li\n0.388641 0.723974 0.354960 Li\n0.725835 0.897315 0.507972 Li\n0.225825 0.897385 0.007955 Li\n0.509851 0.360803 0.263883 Mn\n0.987253 0.645488 0.224737 Mn\n0.009628 0.360637 0.763823 Mn\n0.487348 0.645404 0.724687 Mn\n0.233416 0.412422 0.480987 P\n0.733515 0.412400 0.981008 P\n0.761160 0.594270 0.508540 P\n0.261090 0.594319 0.008467 P\n0.975935 0.041941 0.742413 C\n0.475971 0.041998 0.242404 C\n0.028265 0.952230 0.273155 C\n0.528275 0.952217 0.773156 C\n0.069679 0.084304 0.329224 O\n0.569691 0.084269 0.829226 O\n0.100546 0.064667 0.865849 O\n0.600576 0.064663 0.365868 O\n0.894728 0.158892 0.654188 O\n0.394785 0.158955 0.154228 O\n0.367133 0.309621 0.442204 O\n0.867347 0.309638 0.942339 O\n0.183596 0.323446 0.621851 O\n0.683630 0.323510 0.121866 O\n0.082344 0.429854 0.327136 O\n0.582540 0.429742 0.827094 O\n0.708171 0.431849 0.458631 O\n0.208176 0.431851 0.958629 O\n0.295733 0.573987 0.525058 O\n0.795724 0.573998 0.025057 O\n0.901540 0.578423 0.673272 O\n0.401549 0.578530 0.173218 O\n0.822082 0.686385 0.377400 O\n0.322032 0.686425 0.877305 O\n0.616428 0.691781 0.533533 O\n0.116197 0.691756 0.033350 O\n0.119629 0.833013 0.341731 O\n0.619600 0.832982 0.841708 O\n0.899728 0.936641 0.151344 O\n0.399715 0.936653 0.651311 O\n0.928365 0.906031 0.702101 O\n0.428396 0.906102 0.202134 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7635912974753474,
"density_atomic": 0.08490709854072685,
"volume": 612.4340708104339,
"volume_molar": 7.0926234243081545,
"formula_full": "Na6 Li6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -377.56705507,
"energy_per_atom": -7.260904905192307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.65905507,
"band_gap": 3.5219,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0004915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.830000Z",
"spacegroup": 1
},
{
"id": "mp-1221749",
"created_at": "2022-09-04T14:46:30.851180Z",
"structure_string": "Mn3 Fe1 P4\n1.0\n3.132550 0.000000 0.000000\n0.000000 5.161507 0.000000\n0.000000 0.000429 5.810822\nMn Fe P\n3 1 4\ndirect\n0.500000 0.006313 0.193314 Mn\n0.000000 0.496851 0.701571 Mn\n0.000000 0.996410 0.800429 Mn\n0.500000 0.505100 0.305315 Fe\n0.500000 0.686858 0.934484 P\n0.500000 0.185848 0.565583 P\n0.000000 0.312007 0.073818 P\n0.000000 0.810613 0.425486 P\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"P"
],
"chemical_system": "Fe-Mn-P",
"density": 6.08968067018192,
"density_atomic": 0.08514867269386199,
"volume": 93.95331420799336,
"volume_molar": 7.0725010378630495,
"formula_full": "Mn3 Fe1 P4",
"formula_reduced": "Mn3FeP4",
"formula_anonymous": "AB3C4",
"energy": -62.42072354,
"energy_per_atom": -7.8025904425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.42072354,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5102553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.865000Z",
"spacegroup": 6
}
]
}