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{
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{
"id": "mp-849555",
"created_at": "2022-09-04T14:48:19.817898Z",
"structure_string": "Li8 Fe8 P16 O56\n1.0\n9.731471 0.000000 0.000000\n-0.040651 9.785297 0.000000\n-2.288566 -0.021239 10.904296\nLi Fe P O\n8 8 16 56\ndirect\n0.094418 0.106029 0.028215 Li\n0.418906 0.599754 0.980670 Li\n0.393918 0.963822 0.502954 Li\n0.850752 0.591494 0.951595 Li\n0.647167 0.112167 0.045579 Li\n0.906926 0.889880 0.969229 Li\n0.856302 0.576797 0.478158 Li\n0.881854 0.282103 0.544543 Li\n0.202728 0.914842 0.672695 Fe\n0.249072 0.211813 0.825420 Fe\n0.256023 0.704533 0.178116 Fe\n0.292560 0.415145 0.336027 Fe\n0.698678 0.584584 0.671391 Fe\n0.740931 0.294230 0.824672 Fe\n0.743807 0.774809 0.174558 Fe\n0.791876 0.070239 0.332825 Fe\n0.016711 0.449941 0.749606 P\n0.117654 0.707921 0.885456 P\n0.058597 0.920029 0.233257 P\n0.124081 0.140549 0.425368 P\n0.371928 0.643169 0.571954 P\n0.428563 0.422738 0.762872 P\n0.518422 0.048861 0.747712 P\n0.385903 0.214434 0.118232 P\n0.608543 0.787829 0.881929 P\n0.474237 0.945669 0.245576 P\n0.573000 0.584659 0.244246 P\n0.623970 0.356595 0.418712 P\n0.873220 0.858249 0.573662 P\n0.934666 0.077847 0.762331 P\n0.891255 0.284420 0.119429 P\n0.978559 0.552231 0.242535 P\n0.001966 0.431038 0.614396 O\n0.028905 0.847999 0.571350 O\n0.086276 0.085609 0.735416 O\n0.106469 0.586650 0.786086 O\n0.096501 0.339526 0.833786 O\n0.177358 0.827675 0.824609 O\n0.221706 0.657931 0.002863 O\n0.036022 0.253138 0.105943 O\n0.120150 0.058173 0.299033 O\n0.059784 0.934958 0.099228 O\n0.131724 0.533994 0.220203 O\n0.182485 0.280848 0.403248 O\n0.158333 0.804018 0.287558 O\n0.214021 0.056416 0.526763 O\n0.290845 0.569132 0.460314 O\n0.341383 0.297998 0.705782 O\n0.318692 0.787075 0.594936 O\n0.367874 0.032328 0.778478 O\n0.359711 0.555194 0.691948 O\n0.419691 0.433645 0.895126 O\n0.465106 0.750728 0.895516 O\n0.278609 0.168858 0.998142 O\n0.323339 0.327676 0.184607 O\n0.389113 0.084940 0.209964 O\n0.417671 0.586526 0.259576 O\n0.396195 0.838502 0.153988 O\n0.472820 0.347019 0.432451 O\n0.520835 0.072933 0.617068 O\n0.475893 0.917279 0.376202 O\n0.530431 0.652876 0.574297 O\n0.605279 0.150469 0.843589 O\n0.584676 0.417380 0.739770 O\n0.602256 0.907035 0.783231 O\n0.691211 0.673189 0.831030 O\n0.709688 0.844749 0.001661 O\n0.528399 0.237715 0.094173 O\n0.590124 0.606643 0.112318 O\n0.628932 0.437474 0.292194 O\n0.626886 0.964591 0.215467 O\n0.694364 0.219577 0.403951 O\n0.674934 0.691439 0.317331 O\n0.718954 0.439292 0.522461 O\n0.788082 0.932967 0.464237 O\n0.842937 0.201361 0.707406 O\n0.815909 0.715378 0.596711 O\n0.866912 0.471544 0.786020 O\n0.930813 0.063904 0.895915 O\n0.861634 0.944576 0.695207 O\n0.973323 0.729727 0.909314 O\n0.796331 0.336547 0.995614 O\n0.812015 0.168990 0.172745 O\n0.894775 0.647781 0.140054 O\n0.896676 0.407735 0.215629 O\n0.905569 0.905547 0.257989 O\n0.968876 0.152882 0.437138 O\n0.969175 0.591726 0.368693 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.0285936388943706,
"density_atomic": 0.08474860057903905,
"volume": 1038.3652284373545,
"volume_molar": 7.105888143112845,
"formula_full": "Li8 Fe8 P16 O56",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -662.1420146099999,
"energy_per_atom": -7.524341075113636,
"energy_above_hull": null,
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"energy_uncorrected": -605.62201461,
"band_gap": 1.7515,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:40:09.779000Z",
"spacegroup": 1
},
{
"id": "mp-1233813",
"created_at": "2022-09-04T14:48:19.820450Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.145877 5.467305 6.481420\n3.030276 5.241416 -6.352698\n-6.224724 -0.013914 -6.438771\nMg Ag Pb O\n1 14 6 18\ndirect\n0.854053 0.999233 0.879650 Mg\n0.805229 0.220269 0.590689 Ag\n0.171915 0.333223 0.835217 Ag\n0.589904 0.768099 0.808694 Ag\n0.495809 0.003802 0.493623 Ag\n0.139202 0.908917 0.921287 Ag\n0.235061 0.729762 0.731353 Ag\n0.424065 0.577470 0.582416 Ag\n0.589622 0.429882 0.420263 Ag\n0.728361 0.262061 0.231005 Ag\n0.945935 0.072768 0.172185 Ag\n0.015615 0.522113 0.499196 Ag\n0.835631 0.662662 0.172409 Ag\n0.172185 0.839361 0.337834 Ag\n0.494747 0.466490 0.023014 Ag\n0.499054 0.158539 0.834400 Pb\n0.837048 0.493885 0.842594 Pb\n0.175282 0.174206 0.499394 Pb\n0.832880 0.843356 0.507721 Pb\n0.174398 0.495898 0.173015 Pb\n0.499954 0.837160 0.165563 Pb\n0.760451 0.188773 0.831944 O\n0.549198 0.425366 0.820636 O\n0.903780 0.121333 0.453599 O\n0.225421 0.146586 0.766514 O\n0.842443 0.824741 0.774727 O\n0.450743 0.882636 0.892333 O\n0.119497 0.515813 0.908833 O\n0.440789 0.190957 0.563439 O\n0.821981 0.574451 0.553973 O\n0.524819 0.105664 0.097250 O\n0.195700 0.446462 0.442621 O\n0.913254 0.479312 0.126241 O\n0.563264 0.816296 0.436160 O\n0.165815 0.231800 0.235649 O\n0.765449 0.856325 0.212420 O\n0.440213 0.558638 0.193993 O\n0.105658 0.899981 0.521567 O\n0.233566 0.769146 0.158283 O\n",
"nsites": 39,
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"elements": [
"Mg",
"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-Mg-O-Pb",
"density": 7.947777659390987,
"density_atomic": 0.06088899272592754,
"volume": 640.5098566098163,
"volume_molar": 9.890360294030078,
"formula_full": "Mg1 Ag14 Pb6 O18",
"formula_reduced": "MgAg14(PbO3)6",
"formula_anonymous": "AB6C14D18",
"energy": -184.64448498,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.317000Z",
"spacegroup": 1
},
{
"id": "mp-20830",
"created_at": "2022-09-04T14:48:19.824347Z",
"structure_string": "In2 Se3\n1.0\n8.699162 -2.067593 0.000000\n8.699162 2.067593 0.000000\n8.207742 0.000000 3.547299\nIn Se\n2 3\ndirect\n0.792487 0.792487 0.792487 In\n0.207513 0.207513 0.207513 In\n0.601365 0.601365 0.601365 Se\n0.398635 0.398635 0.398635 Se\n0.000000 0.000000 0.000000 Se\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.070792331316427,
"density_atomic": 0.03918318552477315,
"volume": 127.60575570964753,
"volume_molar": 15.369196453393421,
"formula_full": "In2 Se3",
"formula_reduced": "In2Se3",
"formula_anonymous": "A2B3",
"energy": -17.34833883,
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"updated_at": "2021-11-28T01:40:10.756000Z",
"spacegroup": 166
},
{
"id": "mp-570555",
"created_at": "2022-09-04T14:48:19.827835Z",
"structure_string": "Ca28 Ge4 N24\n1.0\n6.212284 0.000000 0.000000\n0.000000 10.907620 0.000000\n0.000000 0.000000 13.198626\nCa Ge N\n28 4 24\ndirect\n0.391324 0.295352 0.616956 Ca\n0.143850 0.771620 0.626252 Ca\n0.230826 0.462029 0.021024 Ca\n0.058204 0.500000 0.750000 Ca\n0.230826 0.537971 0.478976 Ca\n0.441796 0.000000 0.250000 Ca\n0.391324 0.704648 0.883044 Ca\n0.356150 0.271620 0.373748 Ca\n0.143850 0.228380 0.873748 Ca\n0.769174 0.537971 0.978976 Ca\n0.891324 0.204648 0.616956 Ca\n0.856150 0.771620 0.126252 Ca\n0.269174 0.962029 0.978976 Ca\n0.608676 0.704648 0.383044 Ca\n0.108676 0.204648 0.116956 Ca\n0.891324 0.795352 0.883044 Ca\n0.730826 0.037971 0.021024 Ca\n0.643850 0.728380 0.626252 Ca\n0.608676 0.295352 0.116956 Ca\n0.269174 0.037971 0.521024 Ca\n0.558204 0.000000 0.750000 Ca\n0.730826 0.962029 0.478976 Ca\n0.108676 0.795352 0.383044 Ca\n0.769174 0.462029 0.521024 Ca\n0.856150 0.228380 0.373748 Ca\n0.941796 0.500000 0.250000 Ca\n0.356150 0.728380 0.126252 Ca\n0.643850 0.271620 0.873748 Ca\n0.433570 0.500000 0.250000 Ge\n0.933570 0.000000 0.250000 Ge\n0.566430 0.500000 0.750000 Ge\n0.066430 0.000000 0.750000 Ge\n0.388204 0.451203 0.859454 N\n0.746489 0.367334 0.706543 N\n0.753511 0.132666 0.206543 N\n0.906384 0.333583 0.994104 N\n0.253511 0.367334 0.206543 N\n0.746489 0.632666 0.793457 N\n0.906384 0.666417 0.505896 N\n0.406384 0.166417 0.994104 N\n0.753511 0.867334 0.293457 N\n0.253511 0.632666 0.293457 N\n0.388204 0.548797 0.640546 N\n0.593616 0.166417 0.494104 N\n0.611796 0.548797 0.140546 N\n0.093616 0.333583 0.494104 N\n0.611796 0.451203 0.359454 N\n0.111796 0.951203 0.140546 N\n0.593616 0.833583 0.005896 N\n0.246489 0.132666 0.706543 N\n0.093616 0.666417 0.005896 N\n0.246489 0.867334 0.793457 N\n0.406384 0.833583 0.505896 N\n0.888204 0.048797 0.859454 N\n0.111796 0.048797 0.359454 N\n0.888204 0.951203 0.640546 N\n",
"nsites": 56,
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"elements": [
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],
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"density": 3.247171624231154,
"density_atomic": 0.06261494494076028,
"volume": 894.3551743594337,
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"formula_full": "Ca28 Ge4 N24",
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"updated_at": "2021-11-28T01:39:11.889000Z",
"spacegroup": 60
},
{
"id": "mp-1147618",
"created_at": "2022-09-04T14:48:19.829483Z",
"structure_string": "K12 Zn2 S8\n1.0\n4.942935 -8.561414 0.000000\n4.942935 8.561414 0.000000\n0.000000 0.000000 7.695349\nK Zn S\n12 2 8\ndirect\n0.293397 0.146699 0.954566 K\n0.853301 0.706603 0.954566 K\n0.853301 0.146699 0.954566 K\n0.706603 0.853301 0.454566 K\n0.146699 0.293397 0.454566 K\n0.146699 0.853301 0.454566 K\n0.056334 0.528167 0.134480 K\n0.471833 0.943666 0.134480 K\n0.471833 0.528167 0.134480 K\n0.943666 0.471833 0.634480 K\n0.528167 0.056334 0.634480 K\n0.528167 0.471833 0.634480 K\n0.666667 0.333333 0.249536 Zn\n0.333333 0.666667 0.749536 Zn\n0.666667 0.333333 0.932832 S\n0.333333 0.666667 0.432832 S\n0.395185 0.197593 0.347800 S\n0.802407 0.604815 0.347800 S\n0.802407 0.197593 0.347800 S\n0.604815 0.802407 0.847800 S\n0.197593 0.395185 0.847800 S\n0.197593 0.802407 0.847800 S\n",
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"formula_full": "K12 Zn2 S8",
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"energy": -76.44313811,
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{
"id": "mp-1188048",
"created_at": "2022-09-04T14:48:19.836588Z",
"structure_string": "Zr3 N1\n1.0\n-1.942728 1.942728 4.846156\n1.942728 -1.942728 4.846156\n1.942728 1.942728 -4.846156\nZr N\n3 1\ndirect\n0.750001 0.250000 0.500001 Zr\n0.250000 0.750001 0.500001 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 N\n",
"nsites": 4,
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"volume": 73.16129441303701,
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"formula_full": "Zr3 N1",
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"energy": -31.78354189,
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{
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