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{
"id": "mp-1095586",
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"structure_string": "Li2 Ga2 H8\n1.0\n3.232627 -3.498538 0.000000\n3.232627 3.498538 0.000000\n0.000000 0.000000 6.134912\nLi Ga H\n2 2 8\ndirect\n0.576637 0.423363 0.750000 Li\n0.423363 0.576637 0.250000 Li\n0.179704 0.820296 0.750000 Ga\n0.820296 0.179704 0.250000 Ga\n0.327148 0.672852 0.546899 H\n0.672852 0.327148 0.453101 H\n0.327148 0.672852 0.953101 H\n0.672852 0.327148 0.046899 H\n0.849494 0.748655 0.750000 H\n0.748655 0.849494 0.250000 H\n0.150506 0.251345 0.250000 H\n0.251345 0.150506 0.750000 H\n",
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{
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"structure_string": "Li10 Fe21 O32\n1.0\n5.115217 -0.090198 2.985113\n1.622636 4.851157 2.980442\n-0.037886 -0.049155 23.949367\nLi Fe O\n10 21 32\ndirect\n0.998202 0.420046 0.004124 Li\n0.997228 0.499072 0.251083 Li\n0.499595 0.497409 0.500371 Li\n0.995904 0.990625 0.129041 Li\n0.995367 0.996864 0.252163 Li\n0.995460 0.004217 0.374146 Li\n0.001960 0.001606 0.624983 Li\n0.997310 0.999205 0.501124 Li\n0.497281 0.504422 0.874781 Li\n0.011543 0.015158 0.848639 Li\n0.431589 0.013796 0.997525 Fe\n0.500923 0.510075 0.999173 Fe\n0.495105 0.494488 0.127868 Fe\n0.499075 0.495068 0.252358 Fe\n0.495333 0.998412 0.126611 Fe\n0.500505 0.492526 0.377726 Fe\n0.010111 0.484156 0.127724 Fe\n0.495452 0.998028 0.250571 Fe\n0.494901 0.985055 0.378567 Fe\n0.487022 0.013234 0.625371 Fe\n0.987586 0.498962 0.375513 Fe\n0.501478 0.998560 0.499339 Fe\n0.504586 0.505284 0.620189 Fe\n0.520006 0.013788 0.868609 Fe\n0.996178 0.501702 0.500399 Fe\n0.500544 0.499531 0.750970 Fe\n0.515697 0.988930 0.749949 Fe\n0.013104 0.487182 0.625668 Fe\n0.990877 0.514694 0.749357 Fe\n0.012985 0.515762 0.868723 Fe\n0.928270 0.924481 0.975499 Fe\n0.252064 0.238351 0.060222 O\n0.241575 0.733539 0.067545 O\n0.244598 0.242230 0.190367 O\n0.708612 0.267974 0.066382 O\n0.249339 0.242121 0.314930 O\n0.272602 0.734314 0.187070 O\n0.761420 0.733885 0.067853 O\n0.247726 0.741741 0.314334 O\n0.749934 0.245997 0.188671 O\n0.238227 0.246683 0.439159 O\n0.720789 0.251431 0.316430 O\n0.747579 0.748060 0.188584 O\n0.248505 0.248422 0.562387 O\n0.252398 0.739840 0.437524 O\n0.745313 0.752092 0.312955 O\n0.258262 0.743204 0.563265 O\n0.742954 0.251389 0.437078 O\n0.251191 0.251380 0.688761 O\n0.744218 0.257413 0.563163 O\n0.750862 0.746879 0.438304 O\n0.245019 0.244839 0.811112 O\n0.268216 0.735575 0.684475 O\n0.756749 0.757336 0.561783 O\n0.736000 0.268007 0.684159 O\n0.244249 0.256311 0.931682 O\n0.272457 0.738048 0.811186 O\n0.738578 0.273692 0.810581 O\n0.756621 0.756855 0.683746 O\n0.288045 0.747900 0.936628 O\n0.754761 0.748904 0.813440 O\n0.745430 0.286670 0.935932 O\n0.769527 0.781578 0.940877 O\n",
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"elements": [
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"density": 4.863827632270553,
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"formula_full": "Li10 Fe21 O32",
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"spacegroup": 1
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{
"id": "mp-1095931",
"created_at": "2022-09-04T14:39:09.624720Z",
"structure_string": "Be2 Cr1 Ir1\n1.0\n-4.524513 4.632696 6.548715\n4.524513 -4.632696 6.548715\n4.524513 4.632696 -6.548715\nBe Cr Ir\n2 1 1\ndirect\n0.000000 0.268664 0.268664 Be\n0.000000 0.731336 0.731336 Be\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ir\n",
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{
"id": "mp-1094385",
"created_at": "2022-09-04T14:39:09.662881Z",
"structure_string": "Mg3 Ti3\n1.0\n1.479645 -8.274731 0.000000\n1.479645 8.274731 0.000000\n0.000000 0.000000 4.801478\nMg Ti\n3 3\ndirect\n0.998399 0.001601 0.000000 Mg\n0.678982 0.321018 0.000000 Mg\n0.106024 0.893976 0.500000 Mg\n0.339968 0.660032 0.000000 Ti\n0.425459 0.574541 0.500000 Ti\n0.784501 0.215499 0.500000 Ti\n",
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{
"id": "mp-33436",
"created_at": "2022-09-04T14:39:09.675155Z",
"structure_string": "Tl1 W6 O18\n1.0\n3.760449 -6.513289 0.000000\n3.760449 6.513289 0.000000\n0.000000 0.000000 7.730076\nTl W O\n1 6 18\ndirect\n0.000000 0.000000 0.500000 Tl\n0.000000 0.500000 0.750047 W\n0.500000 0.500000 0.750047 W\n0.500000 0.500000 0.249953 W\n0.500000 0.000000 0.249953 W\n0.500000 0.000000 0.750047 W\n0.000000 0.500000 0.249953 W\n0.212132 0.787868 0.251175 O\n0.212132 0.787868 0.748825 O\n0.212132 0.424263 0.748825 O\n0.212132 0.424263 0.251175 O\n0.575737 0.787868 0.251175 O\n0.575737 0.787868 0.748825 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.424263 0.212132 0.251175 O\n0.424263 0.212132 0.748825 O\n0.500000 0.000000 0.000000 O\n0.787868 0.575737 0.748825 O\n0.787868 0.575737 0.251175 O\n0.500000 0.000000 0.500000 O\n0.787868 0.212132 0.251175 O\n0.787868 0.212132 0.748825 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
"id": "mp-1017109",
"created_at": "2022-09-04T14:39:09.677718Z",
"structure_string": "Cs1 Mg6 Nb1\n1.0\n7.183260 0.000000 0.000000\n0.000000 7.183260 0.000000\n0.000000 0.000000 4.150189\nCs Mg Nb\n1 6 1\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.707029 0.292971 0.000000 Mg\n0.292971 0.707029 0.000000 Mg\n0.707029 0.707029 0.000000 Mg\n0.292971 0.292971 0.000000 Mg\n0.500000 0.500000 0.500000 Nb\n",
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{
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"structure_string": "Li2 Sm1 Tl1\n1.0\n0.000000 3.475553 3.475553\n3.475553 0.000000 3.475553\n3.475553 3.475553 0.000000\nLi Sm Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Tl\n",
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{
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"structure_string": "Bi1 Mo1 Rh1\n1.0\n0.000000 3.170436 3.170436\n3.170436 0.000000 3.170436\n3.170436 3.170436 0.000000\nBi Mo Rh\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Bi\n0.250000 0.250000 0.250000 Mo\n0.000000 0.000000 0.000000 Rh\n",
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{
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"structure_string": "Li4 Fe2 Ni3 Sn1 P6 O24\n1.0\n8.466314 0.000000 0.000000\n3.926949 7.654887 0.000000\n3.938502 2.463434 7.244592\nLi Fe Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.254927 0.647060 0.850508 Li\n0.701201 0.358794 0.158100 Li\n0.362595 0.152456 0.701074 Li\n0.151846 0.697006 0.362067 Li\n0.984989 0.999438 0.995999 Fe\n0.512457 0.501932 0.497013 Fe\n0.857458 0.853004 0.851543 Ni\n0.644061 0.647915 0.645665 Ni\n0.353760 0.349301 0.352300 Ni\n0.146965 0.148361 0.152617 Sn\n0.749753 0.045424 0.458666 P\n0.447352 0.749385 0.043582 P\n0.055728 0.458833 0.752416 P\n0.943752 0.557185 0.255603 P\n0.559770 0.252760 0.946506 P\n0.254128 0.946341 0.557783 P\n0.889300 0.503723 0.700080 O\n0.689650 0.892354 0.485420 O\n0.946499 0.737697 0.088400 O\n0.451242 0.694601 0.896289 O\n0.978762 0.394834 0.193817 O\n0.750685 0.572471 0.404024 O\n0.749264 0.099486 0.924360 O\n0.550326 0.415676 0.764559 O\n0.825886 0.011819 0.602763 O\n0.401797 0.752067 0.573888 O\n0.898561 0.082468 0.249224 O\n0.606294 0.815978 0.991966 O\n0.398888 0.180867 0.988466 O\n0.101497 0.923186 0.750540 O\n0.592668 0.241974 0.437940 O\n0.189072 0.981484 0.397837 O\n0.436257 0.590985 0.238193 O\n0.241758 0.901908 0.085504 O\n0.250257 0.433242 0.591924 O\n0.046465 0.598803 0.820384 O\n0.525274 0.311871 0.106172 O\n0.081006 0.252929 0.902995 O\n0.315922 0.104752 0.522559 O\n0.101930 0.516630 0.324258 O\n",
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{
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"structure_string": "Nd9 Ni24 Sn49\n1.0\n6.019212 8.481750 0.000000\n-6.019212 8.481750 0.000000\n0.000000 0.042914 17.112771\nNd Ni Sn\n9 24 49\ndirect\n0.750460 0.249757 0.750406 Nd\n0.249540 0.750243 0.249594 Nd\n0.000000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Nd\n0.249757 0.750460 0.750406 Nd\n0.750243 0.249540 0.249594 Nd\n0.000000 0.000000 0.000000 Nd\n0.742630 0.097168 0.579739 Ni\n0.242725 0.598312 0.079182 Ni\n0.757275 0.401688 0.920818 Ni\n0.257370 0.902832 0.420261 Ni\n0.097168 0.742630 0.579739 Ni\n0.598312 0.242725 0.079182 Ni\n0.401688 0.757275 0.920818 Ni\n0.902832 0.257370 0.420261 Ni\n0.679967 0.998257 0.839166 Ni\n0.179176 0.499450 0.338692 Ni\n0.820824 0.500550 0.661308 Ni\n0.320033 0.001743 0.160834 Ni\n0.500550 0.820824 0.661308 Ni\n0.001743 0.320033 0.160834 Ni\n0.998257 0.679967 0.839166 Ni\n0.499450 0.179176 0.338692 Ni\n0.239899 0.239899 0.919229 Ni\n0.740761 0.740761 0.419291 Ni\n0.259239 0.259239 0.580709 Ni\n0.760101 0.760101 0.080771 Ni\n0.418523 0.418523 0.740866 Ni\n0.918185 0.918185 0.239745 Ni\n0.081815 0.081815 0.760255 Ni\n0.581477 0.581477 0.259134 Ni\n0.504172 0.251569 0.622693 Sn\n0.002847 0.740119 0.128802 Sn\n0.997153 0.259881 0.871198 Sn\n0.495828 0.748431 0.377307 Sn\n0.251569 0.504172 0.622693 Sn\n0.740119 0.002847 0.128802 Sn\n0.259881 0.997153 0.871198 Sn\n0.748431 0.495828 0.377307 Sn\n0.680638 0.189028 0.935326 Sn\n0.191210 0.682744 0.436682 Sn\n0.808790 0.317256 0.563318 Sn\n0.319362 0.810972 0.064674 Sn\n0.317256 0.808790 0.563318 Sn\n0.810972 0.319362 0.064674 Sn\n0.189028 0.680638 0.935326 Sn\n0.682744 0.191210 0.436682 Sn\n0.684247 0.684247 0.558762 Sn\n0.193489 0.193489 0.062503 Sn\n0.806511 0.806511 0.937497 Sn\n0.315753 0.315753 0.441238 Sn\n0.559485 0.559485 0.686235 Sn\n0.062403 0.062403 0.192838 Sn\n0.937597 0.937597 0.807162 Sn\n0.440515 0.440515 0.313765 Sn\n0.812276 0.555735 0.814986 Sn\n0.313271 0.056880 0.315967 Sn\n0.686729 0.943120 0.684033 Sn\n0.187724 0.444265 0.185014 Sn\n0.555735 0.812276 0.814986 Sn\n0.056880 0.313271 0.315967 Sn\n0.943120 0.686729 0.684033 Sn\n0.444265 0.187724 0.185014 Sn\n0.055203 0.316713 0.685175 Sn\n0.554759 0.817557 0.186958 Sn\n0.445241 0.182443 0.813042 Sn\n0.944797 0.683287 0.314825 Sn\n0.182443 0.445241 0.813042 Sn\n0.683287 0.944797 0.314825 Sn\n0.316713 0.055203 0.685175 Sn\n0.817557 0.554759 0.186958 Sn\n0.129671 0.129671 0.501764 Sn\n0.628369 0.628369 0.002281 Sn\n0.371631 0.371631 0.997719 Sn\n0.870329 0.870329 0.498236 Sn\n0.001552 0.001552 0.630366 Sn\n0.500767 0.500767 0.130717 Sn\n0.499233 0.499233 0.869283 Sn\n0.998448 0.998448 0.369634 Sn\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 82,
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"elements": [
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],
"chemical_system": "Nd-Ni-Sn",
"density": 8.100227300195478,
"density_atomic": 0.04692868780080706,
"volume": 1747.3320444853732,
"volume_molar": 12.832536007743293,
"formula_full": "Nd9 Ni24 Sn49",
"formula_reduced": "Nd9Ni24Sn49",
"formula_anonymous": "A9B24C49",
"energy": -407.57129338,
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"formation_energy": null,
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"energy_uncorrected": -407.57129338,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0153714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.224000Z",
"spacegroup": 12
},
{
"id": "mp-1353912",
"created_at": "2022-09-04T14:39:09.602820Z",
"structure_string": "Li5 Fe3 Sb2 P6 O24\n1.0\n8.820993 0.000000 0.000000\n-0.057679 8.917850 0.000000\n-4.302795 -4.477656 6.425901\nLi Fe Sb P O\n5 3 2 6 24\ndirect\n0.772206 0.122097 0.540389 Li\n0.313745 0.837462 0.497525 Li\n0.320523 0.162642 0.996232 Li\n0.312243 0.681242 0.146558 Li\n0.532792 0.814237 0.366118 Li\n0.535915 0.163541 0.686054 Fe\n0.967246 0.333522 0.319694 Fe\n0.050609 0.652895 0.689135 Fe\n0.012106 0.991277 0.029619 Sb\n0.553968 0.489191 0.024817 Sb\n0.745673 0.753227 0.792279 P\n0.737371 0.051974 0.183950 P\n0.734711 0.455221 0.489904 P\n0.232177 0.549145 0.486014 P\n0.215736 0.970218 0.777467 P\n0.255271 0.246312 0.210697 P\n0.091195 0.331287 0.186328 O\n0.060801 0.501281 0.400980 O\n0.749029 0.929145 0.796533 O\n0.023011 0.090958 0.583077 O\n0.563894 0.789032 0.605098 O\n0.753078 0.598916 0.994240 O\n0.721144 0.081241 0.987896 O\n0.740265 0.244540 0.160007 O\n0.408300 0.399238 0.597997 O\n0.732849 0.410323 0.332853 O\n0.218810 0.729597 0.291815 O\n0.368147 0.036886 0.751795 O\n0.568185 0.019479 0.184797 O\n0.737492 0.264688 0.651712 O\n0.254745 0.607594 0.631274 O\n0.558599 0.607914 0.357116 O\n0.251766 0.766073 0.855795 O\n0.221301 0.976049 0.956709 O\n0.271121 0.363810 0.022106 O\n0.437929 0.195407 0.412653 O\n0.920081 0.909016 0.375758 O\n0.233097 0.062360 0.219758 O\n0.909291 0.489394 0.604695 O\n0.913578 0.698574 0.802551 O\n",
"nsites": 40,
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],
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"density_atomic": 0.07913130361401798,
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"formula_full": "Li5 Fe3 Sb2 P6 O24",
"formula_reduced": "Li5Fe3Sb2(PO4)6",
"formula_anonymous": "A2B3C5D6E24",
"energy": -139.8124968,
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"updated_at": "2021-11-28T01:34:36.671000Z",
"spacegroup": 1
},
{
"id": "mp-1047395",
"created_at": "2022-09-04T14:39:10.809631Z",
"structure_string": "Mg2 Ag4 O8\n1.0\n1.549249 -5.308574 0.000000\n1.549249 5.308574 0.000000\n0.000000 0.000000 9.882143\nMg Ag O\n2 4 8\ndirect\n0.609371 0.390629 0.750000 Mg\n0.390629 0.609371 0.250000 Mg\n0.131390 0.868610 0.072826 Ag\n0.868610 0.131390 0.927174 Ag\n0.131390 0.868610 0.427174 Ag\n0.868610 0.131390 0.572826 Ag\n0.789032 0.210968 0.378518 O\n0.210968 0.789032 0.621482 O\n0.210968 0.789032 0.878518 O\n0.789032 0.210968 0.121482 O\n0.025112 0.974888 0.250000 O\n0.974888 0.025112 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Ag-Mg-O",
"density": 6.211952964099773,
"density_atomic": 0.08612868286655702,
"volume": 162.54747587038827,
"volume_molar": 6.992026999101298,
"formula_full": "Mg2 Ag4 O8",
"formula_reduced": "Mg(AgO2)2",
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"updated_at": "2021-11-28T01:34:32.149000Z",
"spacegroup": 63
}
]
}