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{
"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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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.132000Z",
"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,
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"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,
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"updated_at": "2021-11-28T01:34:48.192000Z",
"spacegroup": 194
},
{
"id": "mp-22427",
"created_at": "2022-09-04T14:40:25.455935Z",
"structure_string": "Ba1 Sr1 Fe4 O8\n1.0\n2.782039 -4.818633 0.000000\n2.782039 4.818633 0.000000\n0.000000 0.000000 8.205734\nBa Sr Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.229426 Fe\n0.666667 0.333333 0.770574 Fe\n0.333333 0.666667 0.770574 Fe\n0.333333 0.666667 0.229426 Fe\n0.337831 0.337831 0.707726 O\n0.662169 0.000000 0.707726 O\n0.000000 0.662169 0.707726 O\n0.662169 0.662169 0.292274 O\n0.000000 0.337831 0.292274 O\n0.337831 0.000000 0.292274 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
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"elements": [
"Ba",
"Sr",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Sr",
"density": 4.349906798111259,
"density_atomic": 0.0636346325999995,
"volume": 220.00598460279485,
"volume_molar": 9.463621480860168,
"formula_full": "Ba1 Sr1 Fe4 O8",
"formula_reduced": "BaSr(FeO2)4",
"formula_anonymous": "ABC4D8",
"energy": -106.40713036,
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"updated_at": "2021-11-28T01:34:55.078000Z",
"spacegroup": 162
},
{
"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,
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"elements": [
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"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,
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"updated_at": "2021-11-28T01:35:03.523000Z",
"spacegroup": 38
},
{
"id": "mp-770237",
"created_at": "2022-09-04T14:40:25.452681Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.232254 0.000000 0.000000\n0.000000 8.373659 0.000000\n0.000000 0.748157 10.202424\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.530570 0.743300 0.876525 Li\n0.969430 0.743300 0.376525 Li\n0.030570 0.256700 0.623475 Li\n0.469430 0.256700 0.123475 Li\n0.252270 0.670044 0.602909 Mn\n0.247730 0.670044 0.102909 Mn\n0.752270 0.329956 0.897091 Mn\n0.747730 0.329956 0.397091 Mn\n0.753192 0.573799 0.637839 P\n0.746808 0.573799 0.137839 P\n0.253192 0.426201 0.862161 P\n0.246808 0.426201 0.362161 P\n0.250486 0.949378 0.644927 C\n0.249514 0.949378 0.144927 C\n0.750487 0.050622 0.855073 C\n0.749514 0.050622 0.355073 C\n0.243561 0.894796 0.527478 O\n0.735645 0.909458 0.830543 O\n0.256439 0.894796 0.027478 O\n0.272457 0.827792 0.735381 O\n0.764355 0.909458 0.330543 O\n0.227543 0.827792 0.235381 O\n0.942329 0.687988 0.597764 O\n0.556037 0.672329 0.590897 O\n0.943963 0.672329 0.090897 O\n0.557671 0.687988 0.097764 O\n0.277297 0.585356 0.928440 O\n0.740831 0.534471 0.789025 O\n0.222703 0.585356 0.428440 O\n0.759169 0.534471 0.289025 O\n0.240831 0.465529 0.710975 O\n0.777297 0.414644 0.571560 O\n0.259169 0.465529 0.210975 O\n0.722703 0.414644 0.071560 O\n0.056037 0.327671 0.909103 O\n0.442329 0.312012 0.902236 O\n0.443963 0.327671 0.409103 O\n0.057671 0.312012 0.402236 O\n0.772457 0.172208 0.764619 O\n0.235645 0.090542 0.669457 O\n0.727543 0.172208 0.264619 O\n0.743561 0.105204 0.972522 O\n0.264355 0.090542 0.169457 O\n0.756439 0.105204 0.472522 O\n",
"nsites": 44,
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"C",
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],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7053494439087684,
"density_atomic": 0.08263973045906736,
"volume": 532.4315526633261,
"volume_molar": 7.28722217091796,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.51032473000004,
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"updated_at": "2021-11-28T01:34:48.300000Z",
"spacegroup": 14
},
{
"id": "mp-1296375",
"created_at": "2022-09-04T14:40:25.448316Z",
"structure_string": "Li4 V6 Sn2 O16\n1.0\n0.001619 -3.469252 4.939830\n6.179848 0.100976 0.074705\n0.176330 7.026864 5.003082\nLi V Sn O\n4 6 2 16\ndirect\n0.001926 0.245862 0.125391 Li\n0.501769 0.741227 0.619773 Li\n0.997599 0.757486 0.877138 Li\n0.497563 0.260241 0.379260 Li\n0.755688 0.251762 0.750442 V\n0.753738 0.750878 0.249271 V\n0.249682 0.246672 0.749854 V\n0.997876 0.501479 0.497077 V\n0.501703 0.997453 0.003660 V\n0.247051 0.748830 0.248491 V\n0.999932 0.996882 0.501093 Sn\n0.500744 0.500539 0.998523 Sn\n0.999715 0.529671 0.263841 O\n0.511317 0.035358 0.773763 O\n0.986277 0.459639 0.742064 O\n0.499211 0.978851 0.221700 O\n0.227977 0.742819 0.491307 O\n0.729443 0.241153 0.986260 O\n0.767698 0.749207 0.487679 O\n0.275556 0.241519 0.987280 O\n0.002218 0.976622 0.258310 O\n0.510424 0.470742 0.757703 O\n0.988391 0.024045 0.744034 O\n0.498746 0.527678 0.238859 O\n0.229838 0.249234 0.517232 O\n0.725129 0.760360 0.006677 O\n0.765704 0.251932 0.520211 O\n0.277085 0.761856 0.003106 O\n",
"nsites": 28,
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"elements": [
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"V",
"Sn",
"O"
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"chemical_system": "Li-O-Sn-V",
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"volume_molar": 6.917751786241295,
"formula_full": "Li4 V6 Sn2 O16",
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"spacegroup": 1
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{
"id": "mp-3992",
"created_at": "2022-09-04T14:40:25.447145Z",
"structure_string": "Pr2 S2 F2\n1.0\n3.990751 0.000000 0.000000\n0.000000 3.990751 0.000000\n0.000000 0.000000 7.020243\nPr S F\n2 2 2\ndirect\n0.000000 0.500000 0.769698 Pr\n0.500000 0.000000 0.230302 Pr\n0.500000 0.000000 0.647459 S\n0.000000 0.500000 0.352541 S\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
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"updated_at": "2021-11-28T01:34:54.415000Z",
"spacegroup": 129
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{
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},
{
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"formula_full": "K4 Mg1 Cu3 F12",
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{
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"structure_string": "Cs2 Li1 Pr1 Cl6\n1.0\n0.000000 5.408807 5.408807\n5.408807 0.000000 5.408807\n5.408807 5.408807 0.000000\nCs Li Pr Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.744872 0.255128 0.255128 Cl\n0.255128 0.255128 0.744872 Cl\n0.255128 0.744872 0.744872 Cl\n0.255128 0.744872 0.255128 Cl\n0.744872 0.255128 0.744872 Cl\n0.744872 0.744872 0.255128 Cl\n",
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],
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"volume": 316.4713871354667,
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"formula_full": "Cs2 Li1 Pr1 Cl6",
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{
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"created_at": "2022-09-04T14:40:25.430142Z",
"structure_string": "Mg14 Zn1 Sb1\n1.0\n6.336172 0.000000 0.000000\n-3.168086 5.487285 -0.000000\n-0.000000 -0.000000 10.298633\nMg Zn Sb\n14 1 1\ndirect\n0.166461 0.833230 0.125000 Mg\n0.166015 0.833007 0.625000 Mg\n0.666770 0.333539 0.125000 Mg\n0.666993 0.333985 0.625000 Mg\n0.666770 0.833230 0.125000 Mg\n0.666993 0.833007 0.625000 Mg\n0.333690 0.166310 0.369959 Mg\n0.333690 0.166310 0.880041 Mg\n0.333690 0.667381 0.369959 Mg\n0.333690 0.667381 0.880041 Mg\n0.832619 0.166310 0.369959 Mg\n0.832619 0.166310 0.880041 Mg\n0.833333 0.666667 0.374524 Mg\n0.833333 0.666667 0.875476 Mg\n0.166667 0.333333 0.125000 Zn\n0.166667 0.333333 0.625000 Sb\n",
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{
"id": "mp-1224211",
"created_at": "2022-09-04T14:40:25.425385Z",
"structure_string": "K3 Ag9 Sb4 S12\n1.0\n-5.511307 5.511307 5.894402\n5.511307 -5.511307 5.894402\n5.511307 5.511307 -5.894402\nK Ag Sb S\n3 9 4 12\ndirect\n0.000000 0.000000 0.000000 K\n0.666548 0.666548 0.000000 K\n0.333452 0.333452 0.000000 K\n0.338628 0.486829 0.498279 Ag\n0.988550 0.840349 0.501721 Ag\n0.508836 0.007453 0.174215 Ag\n0.833238 0.334621 0.825785 Ag\n0.665379 0.491164 0.498617 Ag\n0.992547 0.166762 0.501383 Ag\n0.513171 0.011450 0.851799 Ag\n0.159651 0.661372 0.148201 Ag\n0.250000 0.750000 0.500000 Ag\n0.623688 0.884287 0.490933 Sb\n0.393354 0.132754 0.509067 Sb\n0.867246 0.376312 0.260600 Sb\n0.115713 0.606646 0.739400 Sb\n0.573011 0.791798 0.681826 S\n0.109972 0.891185 0.318174 S\n0.791761 0.089311 0.201623 S\n0.887688 0.590138 0.798377 S\n0.409862 0.208239 0.297550 S\n0.910689 0.112312 0.702450 S\n0.208202 0.890028 0.781213 S\n0.108815 0.426989 0.218787 S\n0.339777 0.687753 0.020169 S\n0.667585 0.319608 0.979831 S\n0.680392 0.660223 0.347976 S\n0.312247 0.332415 0.652024 S\n",
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]
}