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{
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"results": [
{
"id": "mp-1026829",
"created_at": "2022-09-04T14:40:25.446138Z",
"structure_string": "K1 Mg14 Cd1\n1.0\n6.521947 0.004451 0.000000\n-3.257119 5.641494 0.000000\n0.000000 0.000000 10.569511\nK Mg Cd\n1 14 1\ndirect\n0.166829 0.333414 0.125000 K\n0.166725 0.333362 0.625000 Mg\n0.166418 0.833208 0.625000 Mg\n0.663866 0.325408 0.125000 Mg\n0.666362 0.333486 0.625000 Mg\n0.663866 0.838456 0.125000 Mg\n0.666362 0.832875 0.625000 Mg\n0.337163 0.160872 0.385621 Mg\n0.337163 0.160872 0.864379 Mg\n0.337163 0.676292 0.385621 Mg\n0.337163 0.676292 0.864379 Mg\n0.823793 0.161897 0.387521 Mg\n0.823793 0.161897 0.862479 Mg\n0.834440 0.667221 0.370393 Mg\n0.834440 0.667221 0.879607 Mg\n0.174453 0.837226 0.125000 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"Cd"
],
"chemical_system": "Cd-K-Mg",
"density": 2.0990460351283007,
"density_atomic": 0.04112658077192238,
"volume": 389.04279664609015,
"volume_molar": 14.642940519167567,
"formula_full": "K1 Mg14 Cd1",
"formula_reduced": "KMg14Cd",
"formula_anonymous": "ABC14",
"energy": -23.18689275,
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"band_gap": 0.0,
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"total_magnetization": 1.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.613000Z",
"spacegroup": 38
},
{
"id": "mp-1022811",
"created_at": "2022-09-04T14:40:25.452946Z",
"structure_string": "Y2 Mg12 Nb2\n1.0\n5.097999 0.000000 0.000000\n0.000000 6.445524 0.000000\n0.000000 0.000000 11.252926\nY Mg Nb\n2 12 2\ndirect\n0.000000 0.500000 0.325082 Y\n0.000000 0.000000 0.825082 Y\n0.000000 0.261591 0.083402 Mg\n0.000000 0.738409 0.083402 Mg\n0.000000 0.000000 0.336189 Mg\n0.500000 0.753646 0.419321 Mg\n0.500000 0.246354 0.419321 Mg\n0.500000 0.000000 0.165105 Mg\n0.000000 0.761591 0.583402 Mg\n0.000000 0.238409 0.583402 Mg\n0.000000 0.500000 0.836189 Mg\n0.500000 0.253646 0.919321 Mg\n0.500000 0.746354 0.919321 Mg\n0.500000 0.500000 0.665105 Mg\n0.500000 0.500000 0.168177 Nb\n0.500000 0.000000 0.668177 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Nb"
],
"chemical_system": "Mg-Nb-Y",
"density": 2.9427646306524777,
"density_atomic": 0.04327096134210266,
"volume": 369.7629889362313,
"volume_molar": 13.917279795076922,
"formula_full": "Y2 Mg12 Nb2",
"formula_reduced": "YMg6Nb",
"formula_anonymous": "ABC6",
"energy": -49.85009611,
"energy_per_atom": -3.115631006875,
"energy_above_hull": null,
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"energy_uncorrected": -49.85009611,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.446297,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.523000Z",
"spacegroup": 38
},
{
"id": "mp-1238838",
"created_at": "2022-09-04T14:40:18.594150Z",
"structure_string": "Ti4 Cr4 Cu4 S16\n1.0\n6.328218 -0.025459 0.547520\n-0.082448 7.219691 1.113205\n-0.041468 -0.070439 12.185628\nTi Cr Cu S\n4 4 4 16\ndirect\n0.140637 0.701722 0.703168 Ti\n0.856752 0.296076 0.298937 Ti\n0.776059 0.110259 0.999384 Ti\n0.366292 0.559039 0.294554 Ti\n0.242218 0.881870 0.999198 Cr\n0.631290 0.440862 0.706889 Cr\n0.375069 0.047625 0.292168 Cr\n0.633067 0.955357 0.703570 Cr\n0.126561 0.199723 0.703167 Cu\n0.870767 0.801985 0.295350 Cu\n0.254419 0.373800 0.994839 Cu\n0.746009 0.627518 0.001503 Cu\n0.104258 0.654566 0.892553 S\n0.889078 0.347795 0.110400 S\n0.100819 0.147087 0.893453 S\n0.904486 0.848249 0.104998 S\n0.188505 0.784374 0.368511 S\n0.805395 0.219310 0.634860 S\n0.190904 0.280609 0.366784 S\n0.804735 0.712892 0.637010 S\n0.314296 0.972290 0.632626 S\n0.687797 0.027811 0.371638 S\n0.315149 0.461975 0.634774 S\n0.688523 0.537970 0.369582 S\n0.399177 0.096323 0.103272 S\n0.587078 0.906141 0.891552 S\n0.392438 0.608135 0.104565 S\n0.608221 0.398640 0.890694 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ti",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Ti",
"density": 3.47578927779467,
"density_atomic": 0.050235642387720394,
"volume": 557.3731850365334,
"volume_molar": 11.987784914784035,
"formula_full": "Ti4 Cr4 Cu4 S16",
"formula_reduced": "TiCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -179.7128207,
"energy_per_atom": -6.418315025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -171.6648207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0015266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.155000Z",
"spacegroup": 1
},
{
"id": "mp-754226",
"created_at": "2022-09-04T14:40:25.460611Z",
"structure_string": "Y2 Lu2 O6\n1.0\n1.833546 -3.175795 0.000000\n1.833546 3.175795 0.000000\n0.000000 0.000000 12.750389\nY Lu O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.333333 0.666667 0.250000 Lu\n0.666667 0.333333 0.750000 Lu\n0.333333 0.666667 0.079036 O\n0.333333 0.666667 0.420964 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n0.666667 0.333333 0.920964 O\n0.666667 0.333333 0.579036 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Y",
"Lu",
"O"
],
"chemical_system": "Lu-O-Y",
"density": 6.975196624306344,
"density_atomic": 0.06734452574993076,
"volume": 148.49016885400343,
"volume_molar": 8.942286983149765,
"formula_full": "Y2 Lu2 O6",
"formula_reduced": "YLuO3",
"formula_anonymous": "ABC3",
"energy": -91.40512512,
"energy_per_atom": -9.140512511999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -87.28312512,
"band_gap": 3.0704,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.010526,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.192000Z",
"spacegroup": 194
},
{
"id": "mp-1077688",
"created_at": "2022-09-04T14:40:25.463455Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n-0.013575 0.007979 10.904118\n11.162224 0.002347 -0.013689\n-5.570524 15.398541 -5.434344\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.309781 0.561618 0.609732 Sr\n0.057249 0.297264 0.609917 Sr\n0.561453 0.300129 0.611166 Sr\n0.446669 0.202001 0.888029 Sr\n0.305832 0.066528 0.112438 Ca\n0.304320 0.059659 0.603470 Ca\n0.310704 0.565695 0.111053 Ca\n0.807378 0.069106 0.112970 Ca\n0.805438 0.061935 0.604916 Ca\n0.804411 0.562867 0.112088 Ca\n0.805175 0.565006 0.606141 Ca\n0.199617 0.435409 0.392337 Ca\n0.199968 0.436566 0.893089 Ca\n0.196555 0.934287 0.391516 Ca\n0.193260 0.936167 0.889254 Ca\n0.699873 0.435401 0.392831 Ca\n0.694897 0.432663 0.891565 Ca\n0.700281 0.935203 0.390973 Ca\n0.696568 0.938067 0.889433 Ca\n0.057958 0.295738 0.111580 Ca\n0.060523 0.794681 0.111324 Ca\n0.055332 0.795993 0.606692 Ca\n0.556824 0.298161 0.111402 Ca\n0.552176 0.793684 0.112578 Ca\n0.556613 0.794845 0.606872 Ca\n0.448634 0.206070 0.392189 Ca\n0.449234 0.705476 0.392076 Ca\n0.441247 0.702582 0.891368 Ca\n0.947385 0.204305 0.390778 Ca\n0.948578 0.205209 0.888924 Ca\n0.949131 0.705095 0.391681 Ca\n0.948354 0.705599 0.889662 Ca\n0.006461 0.001331 0.000699 Ti\n0.005867 0.500189 0.000033 Ti\n0.505679 0.000965 0.002293 Ti\n0.755622 0.751069 0.002171 Ti\n0.005195 0.996102 0.497420 Mn\n0.003815 0.499922 0.497639 Mn\n0.505930 0.998139 0.498132 Mn\n0.507020 0.501789 0.001575 Mn\n0.506625 0.501221 0.498268 Mn\n0.255595 0.251080 0.001632 Mn\n0.254377 0.248253 0.496310 Mn\n0.254860 0.751339 0.000621 Mn\n0.256523 0.749523 0.498284 Mn\n0.757198 0.249681 0.001109 Mn\n0.755338 0.248642 0.497587 Mn\n0.756786 0.749742 0.499037 Mn\n0.109294 0.093711 0.249748 Mn\n0.102885 0.093143 0.747139 Mn\n0.111864 0.595092 0.250577 Mn\n0.106546 0.599131 0.749098 Mn\n0.610107 0.095015 0.250696 Mn\n0.609120 0.092616 0.745604 Mn\n0.612742 0.595678 0.251981 Mn\n0.615875 0.601928 0.753693 Mn\n0.359075 0.404592 0.252302 Mn\n0.363555 0.404264 0.751942 Mn\n0.359634 0.904771 0.252969 Mn\n0.361602 0.904324 0.748473 Mn\n0.858904 0.403396 0.252151 Mn\n0.862335 0.404745 0.751049 Mn\n0.857602 0.904222 0.249843 Mn\n0.860806 0.904184 0.748683 Mn\n0.123359 0.117183 0.486038 O\n0.122480 0.119652 0.985006 O\n0.121285 0.620403 0.485315 O\n0.122649 0.620492 0.985995 O\n0.621821 0.117007 0.483871 O\n0.628013 0.116816 0.989316 O\n0.622820 0.619673 0.484571 O\n0.624590 0.621567 0.986344 O\n0.140334 0.380322 0.017213 O\n0.130350 0.377244 0.504820 O\n0.138581 0.883070 0.015354 O\n0.136753 0.879934 0.513009 O\n0.640918 0.376029 0.014091 O\n0.636085 0.380737 0.507959 O\n0.639277 0.880828 0.017511 O\n0.636449 0.878370 0.511677 O\n0.372923 0.114233 0.486631 O\n0.370962 0.116389 0.989736 O\n0.373704 0.616536 0.483625 O\n0.370212 0.623626 0.989238 O\n0.872351 0.113933 0.484550 O\n0.874816 0.116930 0.986820 O\n0.872568 0.617280 0.484697 O\n0.873884 0.614687 0.984196 O\n0.385550 0.383912 0.014344 O\n0.384623 0.380010 0.506547 O\n0.387984 0.883441 0.014245 O\n0.387697 0.882368 0.512095 O\n0.886966 0.383115 0.012842 O\n0.882629 0.384942 0.510213 O\n0.890033 0.886576 0.017243 O\n0.887720 0.882198 0.513827 O\n0.081429 0.096040 0.128039 O\n0.076170 0.083447 0.630938 O\n0.078446 0.594037 0.127401 O\n0.073485 0.589040 0.631358 O\n0.578424 0.095034 0.128013 O\n0.580625 0.083776 0.629612 O\n0.579764 0.593514 0.129540 O\n0.578399 0.591932 0.629210 O\n0.446294 0.408996 0.366893 O\n0.448792 0.413993 0.870773 O\n0.445865 0.907337 0.367900 O\n0.453612 0.907246 0.873166 O\n0.944033 0.409140 0.367084 O\n0.957749 0.405081 0.873942 O\n0.949756 0.903126 0.370460 O\n0.952304 0.905385 0.872531 O\n0.334361 0.290164 0.140283 O\n0.321967 0.293535 0.631754 O\n0.331127 0.792295 0.139599 O\n0.327986 0.789060 0.626697 O\n0.836031 0.291847 0.139277 O\n0.821473 0.284240 0.627075 O\n0.833762 0.779547 0.127442 O\n0.828759 0.783545 0.627154 O\n0.199174 0.212132 0.369381 O\n0.187387 0.208467 0.859973 O\n0.200351 0.715925 0.371093 O\n0.192747 0.713854 0.861880 O\n0.700037 0.214902 0.370786 O\n0.693053 0.205074 0.859991 O\n0.699637 0.716232 0.371877 O\n0.707830 0.724343 0.874953 O\n0.419201 0.071311 0.250523 O\n0.425049 0.075744 0.741779 O\n0.421619 0.570175 0.250055 O\n0.431540 0.573235 0.757303 O\n0.919897 0.078916 0.249883 O\n0.921156 0.082380 0.748180 O\n0.921172 0.568672 0.250047 O\n0.926639 0.581245 0.749435 O\n0.176281 0.418971 0.250684 O\n0.180928 0.438529 0.757768 O\n0.175335 0.918308 0.250522 O\n0.171734 0.930190 0.750753 O\n0.675336 0.419176 0.250505 O\n0.679511 0.432054 0.759450 O\n0.667915 0.919095 0.249469 O\n0.671217 0.927397 0.749832 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.969988603658636,
"density_atomic": 0.0768063207125673,
"volume": 1874.8456984275026,
"volume_molar": 7.84068381889648,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1134.9204714,
"energy_per_atom": -7.8813921625,
"energy_above_hull": null,
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"energy_uncorrected": -1033.2564714,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:48.132000Z",
"spacegroup": 1
},
{
"id": "mp-1042277",
"created_at": "2022-09-04T14:40:17.101811Z",
"structure_string": "Mg2 Ag4 O8\n1.0\n3.168516 -0.534790 0.714962\n0.187137 8.037230 0.793629\n0.084487 0.435562 7.698455\nMg Ag O\n2 4 8\ndirect\n0.300663 0.181919 0.206578 Mg\n0.701543 0.796150 0.826506 Mg\n0.666065 0.164609 0.559642 Ag\n0.071835 0.520988 0.201802 Ag\n0.930515 0.457121 0.831242 Ag\n0.336419 0.813539 0.473442 Ag\n0.843431 0.639740 0.631884 O\n0.577955 0.256523 0.786090 O\n0.424445 0.721598 0.246956 O\n0.158934 0.338376 0.401162 O\n0.304279 0.933545 0.700643 O\n0.890936 0.314724 0.085161 O\n0.698018 0.044561 0.332388 O\n0.111272 0.663405 0.947946 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Ag",
"O"
],
"chemical_system": "Ag-Mg-O",
"density": 5.171200665867437,
"density_atomic": 0.07169865978764219,
"volume": 195.26166934591723,
"volume_molar": 8.399237555954933,
"formula_full": "Mg2 Ag4 O8",
"formula_reduced": "Mg(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -68.27531911999999,
"energy_per_atom": -4.876808508571428,
"energy_above_hull": null,
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"energy_uncorrected": -62.77931912,
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"updated_at": "2021-11-28T01:34:55.360000Z",
"spacegroup": 2
},
{
"id": "mp-1096296",
"created_at": "2022-09-04T14:40:18.785616Z",
"structure_string": "Li1 V1 Ru2\n1.0\n-4.751820 5.086293 7.177362\n4.751820 -5.086293 7.177362\n4.751820 5.086293 -7.177362\nLi V Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 V\n0.000000 0.283891 0.283891 Ru\n0.000000 0.716109 0.716109 Ru\n",
"nsites": 4,
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"elements": [
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"V",
"Ru"
],
"chemical_system": "Li-Ru-V",
"density": 0.6222627860114363,
"density_atomic": 0.005764661271029444,
"volume": 693.8829207714552,
"volume_molar": 104.46651549614079,
"formula_full": "Li1 V1 Ru2",
"formula_reduced": "LiVRu2",
"formula_anonymous": "ABC2",
"energy": -18.4794595,
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"updated_at": "2021-11-28T01:34:47.535000Z",
"spacegroup": 71
},
{
"id": "mp-676988",
"created_at": "2022-09-04T14:40:18.393524Z",
"structure_string": "Na6 Ho2 Ti4 Nb4 O24\n1.0\n5.458654 0.000000 0.000000\n0.000000 5.637781 0.000000\n0.000000 0.000000 15.438893\nNa Ho Ti Nb O\n6 2 4 4 24\ndirect\n0.757397 0.963191 0.248137 Na\n0.757397 0.963191 0.751863 Na\n0.242603 0.463191 0.751863 Na\n0.242603 0.463191 0.248137 Na\n0.260096 0.521110 0.500000 Na\n0.739904 0.021110 0.500000 Na\n0.263788 0.568680 0.000000 Ho\n0.736212 0.068680 0.000000 Ho\n0.763600 0.529117 0.873226 Ti\n0.763600 0.529117 0.126774 Ti\n0.236400 0.029117 0.126774 Ti\n0.236400 0.029117 0.873226 Ti\n0.747596 0.480798 0.372485 Nb\n0.747596 0.480798 0.627515 Nb\n0.252404 0.980798 0.627515 Nb\n0.252404 0.980798 0.372485 Nb\n0.852613 0.461182 0.000000 O\n0.833762 0.490408 0.500000 O\n0.966214 0.221620 0.350313 O\n0.948043 0.194279 0.137647 O\n0.966214 0.221620 0.649687 O\n0.948043 0.194279 0.862353 O\n0.051957 0.694279 0.137647 O\n0.033786 0.721620 0.350313 O\n0.033786 0.721620 0.649687 O\n0.051957 0.694279 0.862353 O\n0.147387 0.961182 0.000000 O\n0.166238 0.990408 0.500000 O\n0.330143 0.022757 0.245474 O\n0.330143 0.022757 0.754526 O\n0.464602 0.286382 0.395027 O\n0.450756 0.281188 0.908604 O\n0.450756 0.281188 0.091396 O\n0.464602 0.286382 0.604973 O\n0.549244 0.781188 0.908604 O\n0.549244 0.781188 0.091396 O\n0.535398 0.786382 0.395027 O\n0.535398 0.786382 0.604973 O\n0.669857 0.522757 0.245474 O\n0.669857 0.522757 0.754526 O\n",
"nsites": 40,
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"elements": [
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"Ho",
"Ti",
"Nb",
"O"
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