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{
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"results": [
{
"id": "mp-572874",
"created_at": "2022-09-04T14:40:28.770267Z",
"structure_string": "Al2 H28 C8 N2 O2 F8\n1.0\n6.925546 0.000000 0.000000\n1.215211 9.165469 0.000000\n2.712681 2.805173 8.922313\nAl H C N O F\n2 28 8 2 2 8\ndirect\n0.633454 0.461579 0.379835 Al\n0.366546 0.538421 0.620165 Al\n0.468240 0.775070 0.985920 H\n0.296396 0.012154 0.401580 H\n0.680341 0.570099 0.793563 H\n0.597143 0.243103 0.173767 H\n0.929961 0.618354 0.776858 H\n0.282784 0.760622 0.269200 H\n0.188433 0.172393 0.034948 H\n0.007277 0.137352 0.213337 H\n0.099904 0.157192 0.429909 H\n0.703604 0.987846 0.598420 H\n0.319659 0.429901 0.206437 H\n0.355246 0.190298 0.414058 H\n0.450787 0.942919 0.830460 H\n0.900096 0.842808 0.570091 H\n0.531760 0.224930 0.014080 H\n0.811567 0.827607 0.965052 H\n0.992723 0.862648 0.786663 H\n0.402857 0.756897 0.826233 H\n0.717216 0.239378 0.730800 H\n0.254167 0.411740 0.046004 H\n0.070039 0.381646 0.223142 H\n0.549213 0.057081 0.169540 H\n0.788515 0.000571 0.815442 H\n0.394944 0.321275 0.795567 H\n0.745833 0.588260 0.953996 H\n0.644754 0.809702 0.585942 H\n0.211485 0.999429 0.184558 H\n0.605056 0.678725 0.204433 H\n0.742303 0.864874 0.623508 C\n0.834941 0.879167 0.843744 C\n0.770551 0.630642 0.831677 C\n0.257697 0.135126 0.376492 C\n0.509724 0.179990 0.135798 C\n0.165059 0.120833 0.156256 C\n0.490276 0.820010 0.864202 C\n0.229449 0.369358 0.168323 C\n0.290761 0.201956 0.209545 N\n0.709239 0.798044 0.790455 N\n0.323176 0.423306 0.798625 O\n0.676824 0.576694 0.201375 O\n0.141982 0.724673 0.280260 F\n0.858018 0.275327 0.719740 F\n0.734699 0.283747 0.400257 F\n0.538894 0.190607 0.750781 F\n0.265301 0.716253 0.599743 F\n0.461106 0.809393 0.249219 F\n0.364735 0.451616 0.478535 F\n0.635265 0.548384 0.521465 F\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Al",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Al-C-F-H-N-O",
"density": 1.1442701550945642,
"density_atomic": 0.08828437336332862,
"volume": 566.3516440698768,
"volume_molar": 6.821298640492434,
"formula_full": "Al2 H28 C8 N2 O2 F8",
"formula_reduced": "AlH14C4NOF4",
"formula_anonymous": "ABCD4E4F14",
"energy": -265.92956715,
"energy_per_atom": -5.3185913430000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.13756715,
"band_gap": 5.271100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.380000Z",
"spacegroup": 2
},
{
"id": "mp-1234357",
"created_at": "2022-09-04T14:40:29.662865Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.202170 0.048066 -2.627119\n-0.605173 7.580094 -1.545743\n0.032664 -0.013489 10.903552\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.827474 0.078375 0.812617 K\n0.233445 0.929337 0.179021 K\n0.383382 0.922290 0.558578 Mg\n0.653956 0.314233 0.324259 Fe\n0.329885 0.652091 0.679053 Fe\n0.499181 0.509076 0.008178 Fe\n0.982837 0.006449 0.494416 Fe\n0.664416 0.729594 0.509429 P\n0.356924 0.255527 0.484059 P\n0.305866 0.108779 0.811044 P\n0.693544 0.913266 0.177868 P\n0.066281 0.590489 0.854295 P\n0.925842 0.412769 0.162463 P\n0.701504 0.557660 0.436183 O\n0.297283 0.413687 0.556887 O\n0.815497 0.877188 0.562544 O\n0.228727 0.085594 0.447989 O\n0.587434 0.074895 0.207671 O\n0.413050 0.963846 0.754635 O\n0.437813 0.268935 0.893295 O\n0.553948 0.751886 0.119636 O\n0.872425 0.893537 0.286626 O\n0.123808 0.139913 0.709369 O\n0.884448 0.350000 0.270618 O\n0.098722 0.638547 0.738751 O\n0.778407 0.471595 0.051648 O\n0.219277 0.545596 0.969797 O\n0.423659 0.272558 0.371308 O\n0.562298 0.729414 0.608154 O\n0.822638 0.223116 0.468477 F\n0.164552 0.776148 0.520336 F\n0.505083 0.414043 0.166706 F\n0.500992 0.605524 0.856360 F\n0.757058 0.945223 0.057285 F\n0.246771 0.029003 0.918771 F\n0.901398 0.444928 0.805635 F\n0.093833 0.554451 0.223777 F\n0.538366 0.187755 0.596341 F\n0.493448 0.812901 0.396711 F\n0.023736 0.260765 0.094063 F\n0.968294 0.747351 0.917646 F\n",
"nsites": 41,
"nelements": 6,
"elements": [
"K",
"Mg",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-K-Mg-O-P",
"density": 2.773901505652667,
"density_atomic": 0.06878587882007116,
"volume": 596.0525721746908,
"volume_molar": 8.75490851218548,
"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
"formula_reduced": "K2MgFe4P6(O4F3)4",
"formula_anonymous": "AB2C4D6E12F16",
"energy": -282.10554344,
"energy_per_atom": -6.880623010731708,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -256.54554344,
"band_gap": 1.4418000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.211000Z",
"spacegroup": 1
},
{
"id": "mp-755665",
"created_at": "2022-09-04T14:40:33.565981Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n-0.100365 6.711164 0.030512\n0.163764 0.048227 10.220770\n8.721416 -0.131715 0.166141\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.260855 0.380221 0.087617 Na\n0.260849 0.880732 0.087499 Na\n0.986690 0.125753 0.247577 Na\n0.987393 0.626333 0.248174 Na\n0.504735 0.373045 0.746519 Na\n0.504503 0.873961 0.746467 Na\n0.452955 0.110324 0.293683 Li\n0.452875 0.610523 0.294238 Li\n0.978755 0.378921 0.723375 Li\n0.978867 0.879698 0.722950 Li\n0.764019 0.121926 0.890925 Li\n0.763763 0.622031 0.891249 Li\n0.741424 0.890258 0.353247 Fe\n0.244680 0.610041 0.654173 Fe\n0.741457 0.390078 0.353327 Fe\n0.244424 0.110971 0.653013 Fe\n0.241694 0.355729 0.419466 P\n0.242002 0.855728 0.419844 P\n0.748309 0.144494 0.587954 P\n0.748468 0.644228 0.587981 P\n0.765034 0.365341 0.039038 C\n0.765094 0.865457 0.039128 C\n0.263341 0.137790 0.951208 C\n0.263978 0.637978 0.951953 C\n0.274061 0.145078 0.099311 O\n0.274620 0.645764 0.099936 O\n0.769258 0.489859 0.062031 O\n0.769327 0.990016 0.062087 O\n0.734068 0.283321 0.154496 O\n0.734458 0.783492 0.154588 O\n0.056761 0.392716 0.315724 O\n0.056826 0.892320 0.316058 O\n0.424276 0.412531 0.334389 O\n0.424326 0.912612 0.334332 O\n0.262563 0.202334 0.435494 O\n0.263366 0.702502 0.436472 O\n0.727621 0.087563 0.425057 O\n0.728130 0.587393 0.425086 O\n0.227280 0.409575 0.582326 O\n0.227429 0.910367 0.582312 O\n0.773740 0.296050 0.569791 O\n0.773072 0.795852 0.570055 O\n0.565373 0.113853 0.687910 O\n0.565513 0.612866 0.687795 O\n0.928614 0.084626 0.683899 O\n0.929117 0.584657 0.683974 O\n0.243671 0.242455 0.862361 O\n0.244507 0.742396 0.862596 O\n0.269224 0.025143 0.886223 O\n0.269679 0.525023 0.887478 O\n0.788599 0.318954 0.903809 O\n0.788361 0.819122 0.903800 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8408533304559636,
"density_atomic": 0.08697130098607114,
"volume": 597.8983803901938,
"volume_molar": 6.924285013241867,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -370.29236357,
"energy_per_atom": -7.12100699173077,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.03236357,
"band_gap": 3.8264,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.996000Z",
"spacegroup": 1
},
{
"id": "mp-1200075",
"created_at": "2022-09-04T14:48:08.225809Z",
"structure_string": "H26 Pt2 C6 N6 Cl4 O2\n1.0\n6.423020 0.000000 0.000000\n-1.090139 7.163962 0.000000\n-1.383447 -3.534340 11.462856\nH Pt C N Cl O\n26 2 6 6 4 2\ndirect\n0.438753 0.064857 0.287885 H\n0.561247 0.935143 0.712115 H\n0.605612 0.283226 0.326968 H\n0.394388 0.716774 0.673032 H\n0.682928 0.093007 0.361131 H\n0.317072 0.906993 0.638869 H\n0.838336 0.206862 0.563705 H\n0.161664 0.793138 0.436295 H\n0.818705 0.439800 0.610308 H\n0.181295 0.560200 0.389692 H\n0.729493 0.284127 0.682225 H\n0.270507 0.715873 0.317775 H\n0.336008 0.246866 0.941291 H\n0.663992 0.753134 0.058709 H\n0.330435 0.427871 0.075245 H\n0.669565 0.572129 0.924755 H\n0.310009 0.178300 0.071540 H\n0.689991 0.821700 0.928460 H\n0.745563 0.233608 0.056325 H\n0.254437 0.766392 0.943675 H\n0.970228 0.211434 0.152661 H\n0.029772 0.788566 0.847339 H\n0.944824 0.442288 0.134895 H\n0.055176 0.557712 0.865105 H\n0.050308 0.164677 0.817674 H\n0.949692 0.835323 0.182326 H\n0.441915 0.254601 0.506697 Pt\n0.558085 0.745399 0.493303 Pt\n0.265694 0.276680 0.021551 C\n0.734306 0.723320 0.978449 C\n0.916561 0.285118 0.089333 C\n0.083439 0.714882 0.910667 C\n0.936734 0.187429 0.880301 C\n0.063266 0.812571 0.119699 C\n0.555617 0.161083 0.352104 N\n0.444383 0.838917 0.647896 N\n0.742589 0.299627 0.601070 N\n0.257411 0.700373 0.398930 N\n0.034404 0.246266 0.992327 N\n0.965596 0.753734 0.007673 N\n0.323214 0.369373 0.683257 Cl\n0.676786 0.630627 0.316743 Cl\n0.105060 0.210555 0.397697 Cl\n0.894940 0.789445 0.602303 Cl\n0.739825 0.161159 0.847092 O\n0.260175 0.838841 0.152908 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
"H",
"Pt",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Pt",
"density": 2.349476609359038,
"density_atomic": 0.08721123711482204,
"volume": 527.4549647706126,
"volume_molar": 6.905234874803196,
"formula_full": "H26 Pt2 C6 N6 Cl4 O2",
"formula_reduced": "H13PtC3N3Cl2O",
"formula_anonymous": "ABC2D3E3F13",
"energy": -246.8793308,
"energy_per_atom": -5.366941973913043,
"energy_above_hull": null,
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"energy_uncorrected": -240.88333080000004,
"band_gap": 2.3108,
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"total_magnetization": 0.2087964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.637000Z",
"spacegroup": 2
},
{
"id": "mp-1233500",
"created_at": "2022-09-04T14:48:08.302156Z",
"structure_string": "K2 Mg1 Mn2 P6 H2 O20\n1.0\n7.487719 -0.077870 0.230649\n2.450029 7.024784 0.179048\n2.937872 2.227044 9.453004\nK Mg Mn P H O\n2 1 2 6 2 20\ndirect\n0.419637 0.493485 0.285768 K\n0.570393 0.464135 0.718747 K\n0.764708 0.864435 0.042065 Mg\n0.010828 0.479238 0.986255 Mn\n0.500183 0.990508 0.506681 Mn\n0.274479 0.126653 0.205056 P\n0.159497 0.313316 0.687996 P\n0.122021 0.896653 0.776068 P\n0.870643 0.104571 0.231594 P\n0.827928 0.680805 0.315922 P\n0.740083 0.886717 0.783569 P\n0.996180 0.492275 0.517456 H\n0.455207 0.030292 0.007713 H\n0.085650 0.035665 0.260612 O\n0.973906 0.429769 0.628309 O\n0.234971 0.325443 0.102394 O\n0.098138 0.111394 0.790118 O\n0.345019 0.105628 0.332622 O\n0.182076 0.406627 0.792246 O\n0.337895 0.268623 0.570424 O\n0.065774 0.782751 0.932571 O\n0.433454 0.973558 0.114777 O\n0.722467 0.148641 0.363444 O\n0.313371 0.822016 0.683487 O\n0.654288 0.053302 0.864372 O\n0.863096 0.252618 0.089865 O\n0.646983 0.716497 0.434095 O\n0.797515 0.611813 0.197972 O\n0.650892 0.890897 0.671005 O\n0.851474 0.908147 0.205565 O\n0.758919 0.695630 0.905705 O\n0.016100 0.580404 0.362314 O\n0.959930 0.914639 0.697496 O\n",
"nsites": 33,
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"elements": [
"K",
"Mg",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mg-Mn-O-P",
"density": 2.4283483093742873,
"density_atomic": 0.06700514437457601,
"volume": 492.4994984791242,
"volume_molar": 8.987579709305125,
"formula_full": "K2 Mg1 Mn2 P6 H2 O20",
"formula_reduced": "K2MgMn2P6(HO10)2",
"formula_anonymous": "AB2C2D2E6F20",
"energy": -244.03580589,
"energy_per_atom": -7.395024420909091,
"energy_above_hull": null,
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"energy_uncorrected": -226.95980589,
"band_gap": 3.836,
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"is_magnetic": true,
"total_magnetization": 9.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.531000Z",
"spacegroup": 1
},
{
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"structure_string": "Li12 Co1 Ni3 P4 C4 O28\n1.0\n6.416122 0.000000 0.000000\n0.000000 8.350233 0.000000\n0.000000 0.811580 9.925176\nLi Co Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.904085 0.618629 Li\n0.000000 0.904840 0.118476 Li\n0.228435 0.723699 0.877094 Li\n0.771565 0.723699 0.877094 Li\n0.227939 0.723749 0.377023 Li\n0.772061 0.723749 0.377023 Li\n0.729066 0.276233 0.624206 Li\n0.270934 0.276233 0.624206 Li\n0.728718 0.276022 0.122429 Li\n0.271282 0.276022 0.122429 Li\n0.500000 0.095538 0.881474 Li\n0.500000 0.095365 0.381523 Li\n0.000000 0.332979 0.394934 Co\n0.500000 0.667460 0.604230 Ni\n0.500000 0.667475 0.103592 Ni\n0.000000 0.333319 0.896284 Ni\n0.000000 0.585976 0.640712 P\n0.000000 0.586557 0.138763 P\n0.500000 0.414871 0.860270 P\n0.500000 0.414891 0.360171 P\n0.500000 0.961521 0.648161 C\n0.500000 0.961491 0.148195 C\n0.000000 0.038722 0.851753 C\n0.000000 0.035947 0.351312 C\n0.500000 0.924021 0.524518 O\n0.000000 0.890844 0.821311 O\n0.500000 0.924200 0.024598 O\n0.500000 0.845278 0.743414 O\n0.000000 0.888252 0.321003 O\n0.500000 0.845066 0.243440 O\n0.187414 0.691400 0.588610 O\n0.812586 0.691400 0.588610 O\n0.187500 0.691538 0.086905 O\n0.812500 0.691538 0.086905 O\n0.500000 0.582705 0.914371 O\n0.000000 0.563799 0.798004 O\n0.500000 0.582212 0.414926 O\n0.000000 0.565793 0.296508 O\n0.500000 0.437489 0.702983 O\n0.000000 0.417931 0.586882 O\n0.500000 0.437471 0.203352 O\n0.000000 0.417761 0.086402 O\n0.312614 0.309026 0.911851 O\n0.687386 0.309026 0.911851 O\n0.687257 0.308554 0.411834 O\n0.312743 0.308554 0.411834 O\n0.000000 0.155177 0.756493 O\n0.500000 0.109561 0.678494 O\n0.000000 0.151910 0.255680 O\n0.000000 0.076266 0.975366 O\n0.500000 0.109530 0.178781 O\n0.000000 0.073250 0.475090 O\n",
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"elements": [
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],
"chemical_system": "C-Co-Li-Ni-O-P",
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"density_atomic": 0.0977898814604794,
"volume": 531.7523574360316,
"volume_molar": 6.158245280656951,
"formula_full": "Li12 Co1 Ni3 P4 C4 O28",
"formula_reduced": "Li12CoNi3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.38390294,
"band_gap": 2.9723000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.005895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.531000Z",
"spacegroup": 6
},
{
"id": "mp-1212031",
"created_at": "2022-09-04T14:47:59.872722Z",
"structure_string": "K2 Ca2 Mg1 H2 S4 O16\n1.0\n6.963545 0.000000 0.000000\n-2.841062 6.391160 0.000000\n-2.256118 -2.710162 8.210823\nK Ca Mg H S O\n2 2 1 2 4 16\ndirect\n0.713435 0.481154 0.433600 K\n0.286565 0.518846 0.566400 K\n0.874697 0.136390 0.752325 Ca\n0.125303 0.863610 0.247675 Ca\n0.500000 0.000000 0.000000 Mg\n0.462222 0.666766 0.919060 H\n0.537778 0.333234 0.080940 H\n0.687183 0.946613 0.357829 S\n0.312817 0.053387 0.642171 S\n0.935110 0.687246 0.859469 S\n0.064890 0.312754 0.140531 S\n0.172310 0.870764 0.958186 O\n0.827690 0.129236 0.041814 O\n0.810529 0.771447 0.751345 O\n0.189471 0.228553 0.248655 O\n0.780611 0.828680 0.270438 O\n0.219389 0.171320 0.729562 O\n0.512459 0.972173 0.231073 O\n0.487541 0.027827 0.768927 O\n0.830626 0.623013 0.979375 O\n0.169374 0.376987 0.020625 O\n0.945975 0.503608 0.756336 O\n0.054025 0.496392 0.243664 O\n0.576034 0.821213 0.455611 O\n0.423966 0.178787 0.544389 O\n0.137919 0.829615 0.531796 O\n0.862081 0.170385 0.468204 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
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"Ca",
"Mg",
"H",
"S",
"O"
],
"chemical_system": "Ca-H-K-Mg-O-S",
"density": 2.585273496770229,
"density_atomic": 0.07388682374569264,
"volume": 365.42374717486774,
"volume_molar": 8.150493490865577,
"formula_full": "K2 Ca2 Mg1 H2 S4 O16",
"formula_reduced": "K2Ca2MgH2(SO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -167.19745096,
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"decomposes_to": null,
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"energy_uncorrected": -156.20545096,
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"total_magnetization": 1.9999918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.865000Z",
"spacegroup": 2
}
]
}