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{
"id": "mp-1521073",
"created_at": "2022-09-04T14:46:25.356842Z",
"structure_string": "Sr1 Nd1 Hf4 O12\n1.0\n0.000000 -4.062884 -4.094248\n0.000000 -4.062884 4.094248\n-8.202086 0.000000 0.000000\nSr Nd Hf O\n1 1 4 12\ndirect\n0.972891 0.027109 0.000000 Sr\n0.532464 0.467536 0.500000 Nd\n0.488161 0.987859 0.251362 Hf\n0.488161 0.987859 0.748638 Hf\n0.012141 0.511839 0.748638 Hf\n0.012141 0.511839 0.251362 Hf\n0.213214 0.215784 0.240388 O\n0.784216 0.786786 0.240388 O\n0.784216 0.786786 0.759612 O\n0.213214 0.215784 0.759612 O\n0.306074 0.693926 0.307589 O\n0.721985 0.278015 0.238887 O\n0.721985 0.278015 0.761113 O\n0.306074 0.693926 0.692411 O\n0.459889 0.974288 0.000000 O\n0.509163 0.064002 0.500000 O\n0.025712 0.540111 0.000000 O\n0.935998 0.490837 0.500000 O\n",
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"elements": [
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"volume": 272.87445588117663,
"volume_molar": 9.129379906249197,
"formula_full": "Sr1 Nd1 Hf4 O12",
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"spacegroup": 38
},
{
"id": "mp-1225100",
"created_at": "2022-09-04T14:46:25.375174Z",
"structure_string": "Fe7 Si1 O10\n1.0\n1.523943 10.882281 0.000000\n-1.523943 10.882281 0.000000\n0.000000 0.845341 6.025879\nFe Si O\n7 1 10\ndirect\n0.090194 0.090194 0.700066 Fe\n0.909421 0.909421 0.294613 Fe\n0.301874 0.301874 0.095252 Fe\n0.694767 0.694767 0.914175 Fe\n0.301996 0.301996 0.603474 Fe\n0.696489 0.696489 0.396091 Fe\n0.444950 0.444950 0.776671 Fe\n0.558468 0.558468 0.219303 Si\n0.018352 0.018352 0.237027 O\n0.996644 0.996644 0.756659 O\n0.209222 0.209222 0.155602 O\n0.794093 0.794093 0.865895 O\n0.193078 0.193078 0.649169 O\n0.802077 0.802077 0.334183 O\n0.396018 0.396018 0.061782 O\n0.598314 0.598314 0.970194 O\n0.398029 0.398029 0.536533 O\n0.596014 0.596014 0.433309 O\n",
"nsites": 18,
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"elements": [
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"Si",
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],
"chemical_system": "Fe-O-Si",
"density": 4.810436364956547,
"density_atomic": 0.09006031119508717,
"volume": 199.8660648752223,
"volume_molar": 6.686786532366003,
"formula_full": "Fe7 Si1 O10",
"formula_reduced": "Fe7SiO10",
"formula_anonymous": "AB7C10",
"energy": -146.32201542,
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"updated_at": "2021-11-28T01:37:37.631000Z",
"spacegroup": 8
},
{
"id": "mp-780520",
"created_at": "2022-09-04T14:46:25.376969Z",
"structure_string": "Li8 Mn8 S16 O64\n1.0\n9.050035 0.000000 0.000000\n0.000000 9.328666 0.000000\n0.000000 0.098883 13.706732\nLi Mn S O\n8 8 16 64\ndirect\n0.039933 0.949701 0.377291 Li\n0.960067 0.949701 0.877291 Li\n0.536994 0.551793 0.374571 Li\n0.463006 0.551793 0.874571 Li\n0.798901 0.229122 0.127448 Li\n0.201099 0.229122 0.627448 Li\n0.474939 0.039317 0.625007 Li\n0.525061 0.039317 0.125007 Li\n0.145070 0.857838 0.125634 Mn\n0.854930 0.857838 0.625634 Mn\n0.642734 0.638009 0.126343 Mn\n0.357266 0.638009 0.626343 Mn\n0.143872 0.363059 0.371307 Mn\n0.856128 0.363059 0.871307 Mn\n0.644519 0.138608 0.373830 Mn\n0.355481 0.138608 0.873830 Mn\n0.185497 0.927113 0.727479 S\n0.814503 0.927113 0.227479 S\n0.563088 0.835032 0.490399 S\n0.436912 0.835032 0.990399 S\n0.063879 0.661008 0.492685 S\n0.936121 0.661008 0.992685 S\n0.315236 0.573081 0.222763 S\n0.684764 0.573081 0.722763 S\n0.815663 0.429729 0.274026 S\n0.184337 0.429729 0.774026 S\n0.560578 0.333884 0.009852 S\n0.439422 0.333884 0.509852 S\n0.063351 0.162994 0.008512 S\n0.936649 0.162994 0.508512 S\n0.686922 0.074088 0.774199 S\n0.313078 0.074088 0.274199 S\n0.544934 0.993583 0.479208 O\n0.455066 0.993583 0.979208 O\n0.251224 0.982825 0.349771 O\n0.748776 0.982825 0.849771 O\n0.782317 0.986225 0.328863 O\n0.217683 0.986225 0.828863 O\n0.019142 0.928092 0.724422 O\n0.980858 0.928092 0.224422 O\n0.525575 0.806141 0.083380 O\n0.474425 0.806141 0.583380 O\n0.280507 0.798129 0.012071 O\n0.719493 0.798129 0.512071 O\n0.242404 0.781148 0.723396 O\n0.757596 0.781148 0.223396 O\n0.511746 0.754992 0.407331 O\n0.488254 0.754992 0.907331 O\n0.019922 0.747052 0.409083 O\n0.980078 0.747052 0.909083 O\n0.261314 0.722748 0.222225 O\n0.738686 0.722748 0.722225 O\n0.221902 0.698026 0.517533 O\n0.778098 0.698026 0.017533 O\n0.026893 0.693450 0.082909 O\n0.973107 0.693450 0.582909 O\n0.485647 0.578169 0.225160 O\n0.514353 0.578169 0.725160 O\n0.715358 0.515518 0.826706 O\n0.284642 0.515518 0.326706 O\n0.747211 0.514525 0.349367 O\n0.252789 0.514525 0.849367 O\n0.048589 0.505877 0.476707 O\n0.951411 0.505877 0.976707 O\n0.542626 0.490939 0.019642 O\n0.457374 0.490939 0.519642 O\n0.741898 0.482687 0.648030 O\n0.258102 0.482687 0.148030 O\n0.778530 0.483700 0.171448 O\n0.221470 0.483700 0.671448 O\n0.979648 0.430103 0.277689 O\n0.020352 0.430103 0.777689 O\n0.525678 0.302637 0.417273 O\n0.474322 0.302637 0.917273 O\n0.719573 0.296974 0.990340 O\n0.280427 0.296974 0.490340 O\n0.761873 0.276966 0.272285 O\n0.238127 0.276966 0.772285 O\n0.514126 0.251549 0.094689 O\n0.485874 0.251549 0.594689 O\n0.007815 0.237782 0.092894 O\n0.992185 0.237782 0.592894 O\n0.740442 0.222980 0.776677 O\n0.259558 0.222980 0.276677 O\n0.780889 0.202687 0.487473 O\n0.219111 0.202687 0.987473 O\n0.026951 0.194096 0.416214 O\n0.973049 0.194096 0.916214 O\n0.518616 0.074051 0.775088 O\n0.481384 0.074051 0.275088 O\n0.718469 0.015792 0.672108 O\n0.281531 0.015792 0.172108 O\n0.249388 0.021757 0.652014 O\n0.750612 0.021757 0.152014 O\n0.048132 0.003521 0.017736 O\n0.951868 0.003521 0.517736 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"S",
"O"
],
"chemical_system": "Li-Mn-O-S",
"density": 2.9159249036600943,
"density_atomic": 0.08295976417952665,
"volume": 1157.1874745479508,
"volume_molar": 7.259110268163205,
"formula_full": "Li8 Mn8 S16 O64",
"formula_reduced": "LiMn(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -662.81630066,
"energy_per_atom": -6.904336465208334,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.477000Z",
"spacegroup": 7
},
{
"id": "mp-1038154",
"created_at": "2022-09-04T14:46:25.380911Z",
"structure_string": "Mg30 Mn1 Sn1 O32\n1.0\n8.614596 0.000000 0.000000\n0.000000 8.614596 0.000000\n0.000000 0.000000 8.610217\nMg Mn Sn O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246380 0.246380 0.000000 Mg\n0.753620 0.246380 0.000000 Mg\n0.246380 0.753620 0.000000 Mg\n0.753620 0.753620 0.000000 Mg\n0.249390 0.249390 0.500000 Mg\n0.750610 0.249390 0.500000 Mg\n0.249390 0.750610 0.500000 Mg\n0.750610 0.750610 0.500000 Mg\n0.250318 0.000000 0.251103 Mg\n0.749682 0.000000 0.251103 Mg\n0.245484 0.500000 0.254142 Mg\n0.754516 0.500000 0.254142 Mg\n0.250318 0.000000 0.748897 Mg\n0.749682 0.000000 0.748897 Mg\n0.245484 0.500000 0.745858 Mg\n0.754516 0.500000 0.745858 Mg\n0.000000 0.250318 0.251103 Mg\n0.500000 0.245484 0.254142 Mg\n0.000000 0.749682 0.251103 Mg\n0.500000 0.754516 0.254142 Mg\n0.000000 0.250318 0.748897 Mg\n0.500000 0.245484 0.745858 Mg\n0.000000 0.749682 0.748897 Mg\n0.500000 0.754516 0.745858 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.255913 O\n0.500000 0.000000 0.253621 O\n0.000000 0.500000 0.253621 O\n0.500000 0.500000 0.270073 O\n0.000000 0.000000 0.744087 O\n0.500000 0.000000 0.746379 O\n0.000000 0.500000 0.746379 O\n0.500000 0.500000 0.729927 O\n0.250100 0.250100 0.249246 O\n0.749900 0.250100 0.249246 O\n0.250100 0.749900 0.249246 O\n0.749900 0.749900 0.249246 O\n0.250100 0.250100 0.750754 O\n0.749900 0.250100 0.750754 O\n0.250100 0.749900 0.750754 O\n0.749900 0.749900 0.750754 O\n0.253253 0.000000 0.000000 O\n0.746747 0.000000 0.000000 O\n0.230325 0.500000 0.000000 O\n0.769675 0.500000 0.000000 O\n0.249269 0.000000 0.500000 O\n0.750731 0.000000 0.500000 O\n0.246809 0.500000 0.500000 O\n0.753191 0.500000 0.500000 O\n0.000000 0.253253 0.000000 O\n0.500000 0.230325 0.000000 O\n0.000000 0.746747 0.000000 O\n0.500000 0.769675 0.000000 O\n0.000000 0.249269 0.500000 O\n0.500000 0.246809 0.500000 O\n0.000000 0.750731 0.500000 O\n0.500000 0.753191 0.500000 O\n",
"nsites": 64,
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"elements": [
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"Mn",
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"O"
],
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"density": 3.676662178611206,
"density_atomic": 0.10016039921418657,
"volume": 638.9750889784307,
"volume_molar": 6.012496762440053,
"formula_full": "Mg30 Mn1 Sn1 O32",
"formula_reduced": "Mg30MnSnO32",
"formula_anonymous": "ABC30D32",
"energy": -406.53367692,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:38.582000Z",
"spacegroup": 123
},
{
"id": "mp-754086",
"created_at": "2022-09-04T14:46:25.394484Z",
"structure_string": "Li4 Cu2 S4\n1.0\n3.944790 3.969715 -0.050622\n-0.004210 7.942027 -0.000605\n0.051385 -0.000349 5.805731\nLi Cu S\n4 2 4\ndirect\n0.006887 0.496722 0.762381 Li\n0.006775 0.996443 0.762379 Li\n0.010718 0.498688 0.261651 Li\n0.010755 0.990421 0.261605 Li\n0.498810 0.000574 0.262645 Cu\n0.499771 0.000072 0.765488 Cu\n0.045611 0.227190 0.510868 S\n0.509009 0.767372 0.012518 S\n0.508771 0.223688 0.012616 S\n0.956705 0.771629 0.513801 S\n",
"nsites": 10,
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"elements": [
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"Cu",
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],
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"density": 2.582978222866995,
"density_atomic": 0.054942350285731606,
"volume": 182.00895935456506,
"volume_molar": 10.960835728143097,
"formula_full": "Li4 Cu2 S4",
"formula_reduced": "Li2CuS2",
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"energy": -42.24966401,
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"updated_at": "2021-11-28T01:37:31.602000Z",
"spacegroup": 38
},
{
"id": "mp-1578402",
"created_at": "2022-09-04T14:46:25.404064Z",
"structure_string": "Mn2 Al2 W4 O16\n1.0\n5.118928 0.000036 -0.174934\n0.000041 5.672138 0.000021\n0.078705 0.000034 9.275721\nMn Al W O\n2 2 4 16\ndirect\n0.251330 0.651065 0.747618 Mn\n0.751364 0.348936 0.247627 Mn\n0.247817 0.657239 0.245078 Al\n0.747777 0.342760 0.745081 Al\n0.241692 0.161996 0.996014 W\n0.741696 0.837997 0.496026 W\n0.746144 0.829251 0.001108 W\n0.246145 0.170742 0.501119 W\n0.378057 0.391745 0.124199 O\n0.127480 0.396395 0.368410 O\n0.627425 0.603654 0.868411 O\n0.878033 0.608228 0.624202 O\n0.433204 0.889976 0.608294 O\n0.086640 0.883468 0.893181 O\n0.586622 0.116516 0.393167 O\n0.933210 0.110031 0.108297 O\n0.933588 0.639052 0.145021 O\n0.565583 0.644126 0.362107 O\n0.065544 0.355861 0.862111 O\n0.433562 0.360974 0.645009 O\n0.418077 0.883618 0.119240 O\n0.570463 0.119875 0.889716 O\n0.070464 0.880137 0.389721 O\n0.918078 0.116358 0.619243 O\n",
"nsites": 24,
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"elements": [
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"W",
"O"
],
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"density": 7.120376457857777,
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"volume": 269.40112183920445,
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"formula_full": "Mn2 Al2 W4 O16",
"formula_reduced": "MnAl(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -214.21528366,
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"updated_at": "2021-11-28T01:37:32.102000Z",
"spacegroup": 7
},
{
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{
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{
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"structure_string": "Mn10 Cr8 O24\n1.0\n6.172223 0.000000 0.000000\n-0.028135 8.525053 0.000000\n-3.076305 -4.249233 9.203577\nMn Cr O\n10 8 24\ndirect\n0.415698 0.041468 0.333532 Mn\n0.085678 0.708367 0.667405 Mn\n0.749807 0.374523 0.001035 Mn\n0.914322 0.291633 0.332595 Mn\n0.584302 0.958532 0.666468 Mn\n0.250193 0.625477 0.998965 Mn\n0.837453 0.335232 0.669735 Mn\n0.500000 0.000000 0.000000 Mn\n0.162547 0.664768 0.330265 Mn\n0.500000 0.500000 0.500000 Mn\n0.167572 0.165758 0.833503 Cr\n0.832428 0.834242 0.166497 Cr\n0.669902 0.666246 0.834035 Cr\n0.330098 0.333754 0.165965 Cr\n0.000000 0.000000 0.500000 Cr\n0.334472 0.333428 0.667172 Cr\n0.000000 0.000000 0.000000 Cr\n0.665528 0.666572 0.332828 Cr\n0.631894 0.427457 0.335182 O\n0.303480 0.094309 0.666455 O\n0.969666 0.761923 0.001750 O\n0.356318 0.576350 0.179352 O\n0.023360 0.242951 0.513237 O\n0.688220 0.910271 0.847143 O\n0.493220 0.725875 0.481650 O\n0.165422 0.394158 0.815283 O\n0.831079 0.061797 0.148817 O\n0.175468 0.432687 0.321254 O\n0.862031 0.101526 0.666363 O\n0.527864 0.769260 0.999612 O\n0.696520 0.905691 0.333545 O\n0.368106 0.572543 0.664818 O\n0.030334 0.238077 0.998250 O\n0.976640 0.757049 0.486763 O\n0.643682 0.423650 0.820648 O\n0.311780 0.089729 0.152857 O\n0.834578 0.605842 0.184717 O\n0.506780 0.274125 0.518350 O\n0.168921 0.938203 0.851183 O\n0.137969 0.898474 0.333637 O\n0.824532 0.567313 0.678746 O\n0.472136 0.230740 0.000388 O\n",
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{
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{
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{
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"structure_string": "Na15 Ni6 P6 C6 O42\n1.0\n5.193419 0.000000 0.000000\n-0.216949 8.830580 0.000000\n-0.006494 -0.022272 20.045438\nNa Ni P C O\n15 6 6 6 42\ndirect\n0.224152 0.082329 0.416213 Na\n0.747242 0.264986 0.670922 Na\n0.747491 0.264267 0.829385 Na\n0.747993 0.263941 0.003711 Na\n0.751310 0.258402 0.162328 Na\n0.745911 0.266846 0.336221 Na\n0.743612 0.271560 0.497499 Na\n0.253954 0.734209 0.997362 Na\n0.254236 0.732938 0.663668 Na\n0.252339 0.735317 0.329415 Na\n0.256397 0.728559 0.502354 Na\n0.254278 0.733921 0.836176 Na\n0.248619 0.741352 0.171027 Na\n0.775728 0.917947 0.583452 Na\n0.776135 0.918932 0.916908 Na\n0.219315 0.348230 0.249404 Ni\n0.220863 0.347045 0.916660 Ni\n0.221026 0.346206 0.583675 Ni\n0.780770 0.651762 0.083921 Ni\n0.779086 0.653488 0.416202 Ni\n0.780968 0.652419 0.750055 Ni\n0.282949 0.417216 0.416450 P\n0.280641 0.418493 0.750258 P\n0.280534 0.418988 0.083289 P\n0.717048 0.582601 0.916829 P\n0.717146 0.582696 0.583412 P\n0.719974 0.581366 0.249767 P\n0.286059 0.067827 0.249598 C\n0.286305 0.063684 0.916703 C\n0.287095 0.062423 0.583340 C\n0.713115 0.937480 0.416622 C\n0.713862 0.932077 0.083729 C\n0.714072 0.933457 0.750033 C\n0.683015 0.073043 0.082545 O\n0.681658 0.074337 0.749896 O\n0.684414 0.081995 0.417251 O\n0.060404 0.128702 0.250188 O\n0.059729 0.121197 0.582271 O\n0.059421 0.122560 0.916684 O\n0.477710 0.166509 0.249208 O\n0.485763 0.156011 0.583781 O\n0.484874 0.157323 0.916673 O\n0.208316 0.325074 0.020588 O\n0.208127 0.324977 0.145750 O\n0.208317 0.324443 0.812944 O\n0.210984 0.317772 0.354412 O\n0.209621 0.318053 0.478246 O\n0.207621 0.324336 0.687625 O\n0.857527 0.426711 0.249394 O\n0.858026 0.430964 0.583877 O\n0.856232 0.430324 0.916775 O\n0.579875 0.453708 0.083018 O\n0.580054 0.450473 0.416763 O\n0.578614 0.453854 0.750322 O\n0.420565 0.546353 0.250009 O\n0.419549 0.550088 0.916766 O\n0.420022 0.549295 0.583185 O\n0.142955 0.573471 0.083662 O\n0.141452 0.572370 0.750179 O\n0.142303 0.569059 0.416104 O\n0.792038 0.675241 0.187205 O\n0.792296 0.675157 0.312388 O\n0.789206 0.682514 0.645311 O\n0.789557 0.682062 0.978771 O\n0.790021 0.681834 0.521588 O\n0.790017 0.682204 0.855119 O\n0.522201 0.833494 0.084109 O\n0.514527 0.843858 0.416173 O\n0.522261 0.834716 0.750069 O\n0.939586 0.871310 0.083039 O\n0.940471 0.878836 0.417737 O\n0.939814 0.873614 0.750134 O\n0.315500 0.917937 0.582664 O\n0.316896 0.926890 0.250880 O\n0.315187 0.919333 0.916775 O\n",
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]
}