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{
"id": "mp-1205821",
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{
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{
"id": "mp-1102847",
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"structure_string": "Tm5 S7\n1.0\n1.872187 6.313161 0.000000\n-1.872187 6.313161 0.000000\n0.000000 2.862968 11.105692\nTm S\n5 7\ndirect\n0.000000 0.000000 0.000000 Tm\n0.112066 0.112066 0.578471 Tm\n0.887934 0.887934 0.421529 Tm\n0.300149 0.300149 0.813171 Tm\n0.699851 0.699851 0.186829 Tm\n0.500000 0.500000 0.500000 S\n0.659096 0.659096 0.949260 S\n0.340904 0.340904 0.050740 S\n0.958500 0.958500 0.784999 S\n0.041500 0.041500 0.215001 S\n0.259095 0.259095 0.352901 S\n0.740905 0.740905 0.647099 S\n",
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"formula_full": "Tm5 S7",
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"spacegroup": 12
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{
"id": "mp-2455",
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"structure_string": "As4 Os2\n1.0\n3.053055 0.000000 0.000000\n0.000000 5.477907 0.000000\n0.000000 0.000000 6.259761\nAs Os\n4 2\ndirect\n0.500000 0.328993 0.865086 As\n0.500000 0.671007 0.134914 As\n0.000000 0.171007 0.365086 As\n0.000000 0.828993 0.634914 As\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n",
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{
"id": "mp-557881",
"created_at": "2022-09-04T14:40:43.402442Z",
"structure_string": "Si12 O24\n1.0\n7.627952 5.247961 0.000000\n-7.627952 5.247961 0.000000\n0.000000 2.412513 8.676908\nSi O\n12 24\ndirect\n0.201308 0.000280 0.692315 Si\n0.000280 0.201308 0.692315 Si\n0.908944 0.703444 0.669659 Si\n0.404119 0.889283 0.895796 Si\n0.098804 0.300000 0.329144 Si\n0.596101 0.104745 0.106921 Si\n0.800016 0.005405 0.314711 Si\n0.889283 0.404119 0.895796 Si\n0.005405 0.800016 0.314711 Si\n0.703444 0.908944 0.669659 Si\n0.104745 0.596101 0.106921 Si\n0.300000 0.098804 0.329144 Si\n0.687743 0.009447 0.194537 O\n0.245696 0.245696 0.281979 O\n0.993317 0.496439 0.006010 O\n0.765451 0.765451 0.695312 O\n0.064643 0.823179 0.716024 O\n0.271475 0.721724 0.997068 O\n0.496439 0.993317 0.006010 O\n0.120414 0.120414 0.743931 O\n0.181029 0.939647 0.287495 O\n0.009447 0.687743 0.194537 O\n0.296831 0.066902 0.512718 O\n0.823179 0.064643 0.716024 O\n0.939647 0.181029 0.287495 O\n0.991891 0.323464 0.800593 O\n0.953497 0.693885 0.490223 O\n0.693885 0.953497 0.490223 O\n0.144321 0.478267 0.232813 O\n0.721724 0.271475 0.997068 O\n0.876796 0.876796 0.284272 O\n0.323464 0.991891 0.800593 O\n0.478267 0.144321 0.232813 O\n0.849662 0.527499 0.776560 O\n0.527499 0.849662 0.776560 O\n0.066902 0.296831 0.512718 O\n",
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"formula_full": "Si12 O24",
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{
"id": "mp-8909",
"created_at": "2022-09-04T14:40:57.884324Z",
"structure_string": "Ru4 O8\n1.0\n4.898219 0.000000 0.000000\n0.000000 4.898219 0.000000\n0.000000 0.000000 4.898219\nRu O\n4 8\ndirect\n0.500000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.149200 0.850800 0.350800 O\n0.850800 0.350800 0.149200 O\n0.350800 0.149200 0.850800 O\n0.649200 0.649200 0.649200 O\n0.850800 0.149200 0.649200 O\n0.149200 0.649200 0.850800 O\n0.649200 0.850800 0.149200 O\n0.350800 0.350800 0.350800 O\n",
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"volume": 117.52076119217745,
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"formula_full": "Ru4 O8",
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{
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"structure_string": "In6 Ge2\n1.0\n3.334729 -5.775920 0.000000\n3.334729 5.775920 0.000000\n0.000000 0.000000 5.298441\nIn Ge\n6 2\ndirect\n0.171368 0.342736 0.250000 In\n0.657264 0.828632 0.250000 In\n0.171368 0.828632 0.250000 In\n0.828632 0.657264 0.750000 In\n0.342736 0.171368 0.750000 In\n0.828632 0.171368 0.750000 In\n0.333333 0.666667 0.750000 Ge\n0.666667 0.333333 0.250000 Ge\n",
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{
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"structure_string": "Ga50 N50\n1.0\n13.878533 0.425016 -0.124185\n0.438814 13.665326 0.715885\n-0.196529 0.719906 12.014857\nGa N\n50 50\ndirect\n0.593405 0.689963 0.966990 Ga\n0.753344 0.915987 0.437685 Ga\n0.614499 0.674910 0.575187 Ga\n0.842072 0.890963 0.829278 Ga\n0.161652 0.281152 0.967440 Ga\n0.607508 0.967053 0.950811 Ga\n0.954285 0.895301 0.279680 Ga\n0.531883 0.637891 0.247694 Ga\n0.066260 0.601770 0.163172 Ga\n0.105791 0.898119 0.150352 Ga\n0.769409 0.391817 0.514619 Ga\n0.764219 0.032937 0.655636 Ga\n0.290269 0.190726 0.820038 Ga\n0.043724 0.230709 0.789104 Ga\n0.935688 0.407231 0.752321 Ga\n0.149471 0.765670 0.699977 Ga\n0.885699 0.231626 0.554715 Ga\n0.190817 0.732386 0.090645 Ga\n0.902557 0.486741 0.938270 Ga\n0.730197 0.609468 0.106506 Ga\n0.981226 0.676689 0.340881 Ga\n0.783317 0.580624 0.606520 Ga\n0.908997 0.501231 0.190051 Ga\n0.116470 0.871208 0.506959 Ga\n0.995501 0.071438 0.722116 Ga\n0.285459 0.910558 0.098982 Ga\n0.739978 0.805159 0.001753 Ga\n0.175632 0.057001 0.965388 Ga\n0.637373 0.110333 0.785582 Ga\n0.380233 0.693478 0.105480 Ga\n0.624333 0.528163 0.432259 Ga\n0.785032 0.805129 0.637992 Ga\n0.817684 0.948304 0.131408 Ga\n0.823695 0.749670 0.224197 Ga\n0.995297 0.007580 0.987326 Ga\n0.968940 0.000523 0.516211 Ga\n0.782378 0.571312 0.325987 Ga\n0.937553 0.511055 0.451357 Ga\n0.787123 0.084822 0.908715 Ga\n0.677022 0.740375 0.380668 Ga\n0.454683 0.876855 0.005475 Ga\n0.106863 0.897886 0.841727 Ga\n0.157127 0.584534 0.814500 Ga\n0.084921 0.468704 0.984139 Ga\n0.019626 0.356256 0.556207 Ga\n0.444998 0.859542 0.258371 Ga\n0.627144 0.914071 0.237878 Ga\n0.137246 0.418456 0.723070 Ga\n0.670122 0.684540 0.773956 Ga\n0.942018 0.794832 0.509463 Ga\n0.733404 0.363153 0.856281 N\n0.883856 0.092189 0.601465 N\n0.296431 0.661799 0.437982 N\n0.931624 0.661618 0.725346 N\n0.406635 0.656271 0.683845 N\n0.384400 0.068020 0.359064 N\n0.225256 0.251495 0.501987 N\n0.972173 0.749198 0.933467 N\n0.511462 0.070019 0.573281 N\n0.653951 0.162106 0.374355 N\n0.307905 0.067969 0.383882 N\n0.174623 0.284841 0.788783 N\n0.891137 0.936510 0.411929 N\n0.229817 0.631045 0.472363 N\n0.388234 0.599931 0.752505 N\n0.386096 0.288424 0.294698 N\n0.827645 0.521489 0.053737 N\n0.561451 0.771503 0.280433 N\n0.780215 0.229448 0.154641 N\n0.341944 0.488088 0.106157 N\n0.968940 0.701653 0.015712 N\n0.292859 0.287362 0.518609 N\n0.026852 0.183608 0.190721 N\n0.870046 0.045034 0.031679 N\n0.289182 0.068408 0.631835 N\n0.486770 0.339023 0.650927 N\n0.628935 0.418180 0.128741 N\n0.510940 0.333216 0.564479 N\n0.677764 0.402381 0.796490 N\n0.406027 0.890848 0.763080 N\n0.338076 0.852012 0.765848 N\n0.867286 0.462095 0.609882 N\n0.517395 0.990022 0.563813 N\n0.134300 0.393239 0.323922 N\n0.434356 0.345722 0.964005 N\n0.644055 0.392947 0.219125 N\n0.507754 0.359268 0.934226 N\n0.374021 0.127378 0.111977 N\n0.004331 0.620152 0.747490 N\n0.185931 0.450185 0.336824 N\n0.733009 0.222858 0.080583 N\n0.614271 0.146143 0.297843 N\n0.278550 0.444164 0.126572 N\n0.968773 0.961335 0.834285 N\n0.985700 0.247117 0.141906 N\n0.222599 0.026743 0.633204 N\n0.466952 0.738981 0.991497 N\n0.446101 0.123609 0.073601 N\n0.685891 0.924259 0.088489 N\n0.455837 0.306094 0.257166 N\n",
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{
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"structure_string": "Mo2 C1\n1.0\n1.442461 -2.498415 0.000000\n1.442461 2.498415 0.000000\n0.000000 0.000000 5.485081\nMo C\n2 1\ndirect\n0.333333 0.666667 0.253502 Mo\n0.333333 0.666667 0.746498 Mo\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "Ho1 Al3\n1.0\n4.246250 0.000000 0.000000\n0.000000 4.246250 0.000000\n0.000000 0.000000 4.246250\nHo Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n",
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"formula_reduced": "HoAl3",
"formula_anonymous": "AB3",
"energy": -17.50610697,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.50610697,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 2.34e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.079000Z",
"spacegroup": 221
},
{
"id": "mp-1186073",
"created_at": "2022-09-04T14:46:04.234060Z",
"structure_string": "Na3 Ni1\n1.0\n0.000000 3.642597 3.642597\n3.642597 0.000000 3.642597\n3.642597 3.642597 0.000000\nNa Ni\n3 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Ni"
],
"chemical_system": "Na-Ni",
"density": 2.1930562799760542,
"density_atomic": 0.04138058432454378,
"volume": 96.663690600123,
"volume_molar": 14.55305877937574,
"formula_full": "Na3 Ni1",
"formula_reduced": "Na3Ni",
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"energy": -8.08069693,
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"total_magnetization": 0.0169051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.741000Z",
"spacegroup": 225
}
]
}