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{
"id": "mp-980021",
"created_at": "2022-09-04T14:42:50.746663Z",
"structure_string": "Yb3 Os1\n1.0\n-2.429005 2.429005 3.880579\n2.429005 -2.429005 3.880579\n2.429005 2.429005 -3.880579\nYb Os\n3 1\ndirect\n0.750000 0.250000 0.500000 Yb\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Os\n",
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{
"id": "mp-569246",
"created_at": "2022-09-04T14:42:52.890710Z",
"structure_string": "Tl2 Hg1 Ge1 Te4\n1.0\n-4.298919 4.298919 3.603638\n4.298919 -4.298919 3.603638\n4.298919 4.298919 -3.603638\nTl Hg Ge Te\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Ge\n0.951698 0.602976 0.000000 Te\n0.048302 0.048302 0.651277 Te\n0.397024 0.397024 0.348723 Te\n0.602976 0.951698 0.000000 Te\n",
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"formula_full": "Tl2 Hg1 Ge1 Te4",
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},
{
"id": "mp-560721",
"created_at": "2022-09-04T14:42:52.902583Z",
"structure_string": "Na4 Ca4 Be4 Si8 O24 F4\n1.0\n7.457213 0.000000 0.000000\n0.000000 7.473689 0.000000\n0.000000 0.000000 10.093087\nNa Ca Be Si O F\n4 4 4 8 24 4\ndirect\n0.103872 0.182826 0.255563 Na\n0.396128 0.817174 0.755563 Na\n0.603872 0.317174 0.744437 Na\n0.896128 0.682826 0.244437 Na\n0.076808 0.145091 0.739383 Ca\n0.423192 0.854909 0.239383 Ca\n0.576808 0.354909 0.260617 Ca\n0.923192 0.645091 0.760617 Ca\n0.119041 0.859401 0.967438 Be\n0.880959 0.359401 0.532562 Be\n0.619041 0.640599 0.032562 Be\n0.380959 0.140599 0.467438 Be\n0.400048 0.141924 0.976784 Si\n0.763199 0.990728 0.998993 Si\n0.099952 0.858076 0.476784 Si\n0.736801 0.009272 0.498993 Si\n0.599952 0.641924 0.523216 Si\n0.900048 0.358076 0.023216 Si\n0.236801 0.490728 0.501007 Si\n0.263199 0.509272 0.001007 Si\n0.352067 0.342767 0.910933 O\n0.920382 0.911897 0.903017 O\n0.598988 0.086127 0.910517 O\n0.420382 0.588103 0.096983 O\n0.852067 0.157233 0.089067 O\n0.823957 0.162643 0.593444 O\n0.901012 0.913873 0.410517 O\n0.676043 0.837357 0.093444 O\n0.401012 0.586127 0.589483 O\n0.647933 0.842767 0.589067 O\n0.176043 0.662643 0.906556 O\n0.754167 0.491832 0.089427 O\n0.147933 0.657233 0.410933 O\n0.745833 0.508168 0.589427 O\n0.409740 0.144697 0.135851 O\n0.590260 0.644697 0.364149 O\n0.254167 0.008168 0.910573 O\n0.909740 0.355303 0.864149 O\n0.323957 0.337357 0.406556 O\n0.245833 0.991832 0.410573 O\n0.579618 0.088103 0.403017 O\n0.098988 0.413873 0.089483 O\n0.090260 0.855303 0.635851 O\n0.079618 0.411897 0.596983 O\n0.878754 0.352607 0.374261 F\n0.378754 0.147393 0.625739 F\n0.621246 0.647393 0.874261 F\n0.121246 0.852607 0.125739 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
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"Ca",
"Be",
"Si",
"O",
"F"
],
"chemical_system": "Be-Ca-F-Na-O-Si",
"density": 2.8722270717138696,
"density_atomic": 0.08533076729827081,
"volume": 562.5169152905613,
"volume_molar": 7.057408424501577,
"formula_full": "Na4 Ca4 Be4 Si8 O24 F4",
"formula_reduced": "NaCaBeSi2O6F",
"formula_anonymous": "ABCDE2F6",
"energy": -355.76680425,
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"updated_at": "2021-11-28T01:36:02.997000Z",
"spacegroup": 19
},
{
"id": "mp-28151",
"created_at": "2022-09-04T14:42:52.677670Z",
"structure_string": "Ho3 Ni19 B10\n1.0\n4.346181 6.577586 0.000000\n-4.346181 6.577586 0.000000\n0.000000 0.138537 5.756561\nHo Ni B\n3 19 10\ndirect\n0.625732 0.625732 0.614241 Ho\n0.374268 0.374268 0.385759 Ho\n0.000000 0.000000 0.000000 Ho\n0.181786 0.181786 0.729100 Ni\n0.482650 0.954878 0.302301 Ni\n0.954878 0.482650 0.302301 Ni\n0.517350 0.045122 0.697699 Ni\n0.045122 0.517350 0.697699 Ni\n0.121875 0.622796 0.073713 Ni\n0.622796 0.121875 0.073713 Ni\n0.878125 0.377204 0.926287 Ni\n0.711066 0.229777 0.699017 Ni\n0.770223 0.288934 0.300983 Ni\n0.288934 0.770223 0.300983 Ni\n0.229777 0.711066 0.699017 Ni\n0.162233 0.162233 0.296235 Ni\n0.837767 0.837767 0.703765 Ni\n0.622085 0.622085 0.126703 Ni\n0.377915 0.377915 0.873297 Ni\n0.000000 0.000000 0.500000 Ni\n0.377204 0.878125 0.926287 Ni\n0.818214 0.818214 0.270900 Ni\n0.065262 0.698912 0.430919 B\n0.301088 0.934738 0.569081 B\n0.934738 0.301088 0.569081 B\n0.857430 0.650486 0.974829 B\n0.650486 0.857430 0.974829 B\n0.142570 0.349514 0.025171 B\n0.615291 0.384709 0.000000 B\n0.384709 0.615291 0.000000 B\n0.698912 0.065262 0.430919 B\n0.349514 0.142570 0.025171 B\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ho",
"Ni",
"B"
],
"chemical_system": "B-Ho-Ni",
"density": 8.66809987595912,
"density_atomic": 0.09722602438799141,
"volume": 329.12998553042127,
"volume_molar": 6.193959691253001,
"formula_full": "Ho3 Ni19 B10",
"formula_reduced": "Ho3Ni19B10",
"formula_anonymous": "A3B10C19",
"energy": -204.35492157,
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"updated_at": "2021-11-28T01:35:50.883000Z",
"spacegroup": 12
},
{
"id": "mp-1678",
"created_at": "2022-09-04T14:42:50.668615Z",
"structure_string": "Pu1 Rh3\n1.0\n4.007394 0.000000 0.000000\n0.000000 4.007394 0.000000\n0.000000 0.000000 4.007394\nPu Rh\n1 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"Rh"
],
"chemical_system": "Pu-Rh",
"density": 14.261506237616818,
"density_atomic": 0.0621546836703637,
"volume": 64.35556845907111,
"volume_molar": 9.688957298758563,
"formula_full": "Pu1 Rh3",
"formula_reduced": "PuRh3",
"formula_anonymous": "AB3",
"energy": -36.83274544,
"energy_per_atom": -9.20818636,
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"updated_at": "2021-11-28T01:35:49.646000Z",
"spacegroup": 221
},
{
"id": "mp-1207054",
"created_at": "2022-09-04T14:42:52.750272Z",
"structure_string": "Ce2 Zn4 Co2\n1.0\n2.523991 -6.202320 0.000000\n2.523991 6.202320 0.000000\n0.000000 0.000000 4.402902\nCe Zn Co\n2 4 2\ndirect\n0.800003 0.199997 0.250000 Ce\n0.199997 0.800003 0.750000 Ce\n0.800576 0.687318 0.250000 Zn\n0.199424 0.312682 0.750000 Zn\n0.312682 0.199424 0.250000 Zn\n0.687318 0.800576 0.750000 Zn\n0.364338 0.635662 0.250000 Co\n0.635662 0.364338 0.750000 Co\n",
"nsites": 8,
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"elements": [
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"Zn",
"Co"
],
"chemical_system": "Ce-Co-Zn",
"density": 7.9470735910802315,
"density_atomic": 0.058033531721276704,
"volume": 137.85133805783835,
"volume_molar": 10.377002021733094,
"formula_full": "Ce2 Zn4 Co2",
"formula_reduced": "CeZn2Co",
"formula_anonymous": "ABC2",
"energy": -33.01819331,
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"updated_at": "2021-11-28T01:35:52.874000Z",
"spacegroup": 63
},
{
"id": "mp-558183",
"created_at": "2022-09-04T14:42:52.776791Z",
"structure_string": "Mo2 S4 N4 Cl10\n1.0\n7.347696 0.000000 0.000000\n0.720677 7.649502 0.000000\n1.537352 2.479088 9.774519\nMo S N Cl\n2 4 4 10\ndirect\n0.194307 0.155462 0.234317 Mo\n0.805693 0.844538 0.765683 Mo\n0.968610 0.588957 0.083732 S\n0.031390 0.411043 0.916268 S\n0.390690 0.808622 0.448884 S\n0.609310 0.191378 0.551116 S\n0.701677 0.027259 0.648869 N\n0.062549 0.386341 0.077424 N\n0.298323 0.972741 0.351131 N\n0.937451 0.613659 0.922576 N\n0.904686 0.637882 0.634019 Cl\n0.511477 0.646457 0.323329 Cl\n0.236890 0.040703 0.041064 Cl\n0.529082 0.695252 0.843557 Cl\n0.763110 0.959297 0.958936 Cl\n0.095314 0.362118 0.365981 Cl\n0.102437 0.962406 0.705656 Cl\n0.488523 0.353543 0.676671 Cl\n0.897563 0.037594 0.294344 Cl\n0.470918 0.304748 0.156443 Cl\n",
"nsites": 20,
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"elements": [
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"N",
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],
"chemical_system": "Cl-Mo-N-S",
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"density_atomic": 0.0364040966143775,
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"formula_full": "Mo2 S4 N4 Cl10",
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"spacegroup": 2
},
{
"id": "mp-1245054",
"created_at": "2022-09-04T14:42:49.928635Z",
"structure_string": "Zn50 S50\n1.0\n13.394291 -0.174098 -0.018778\n-0.168664 13.930813 0.394010\n-0.007877 0.387700 13.083622\nZn S\n50 50\ndirect\n0.294066 0.309822 0.154770 Zn\n0.521074 0.292258 0.658835 Zn\n0.727119 0.173318 0.655520 Zn\n0.819862 0.979538 0.006111 Zn\n0.310803 0.312357 0.432360 Zn\n0.709609 0.735282 0.235104 Zn\n0.802186 0.983649 0.221322 Zn\n0.992994 0.243169 0.439386 Zn\n0.805864 0.810736 0.749154 Zn\n0.112091 0.001300 0.131102 Zn\n0.557787 0.078824 0.054975 Zn\n0.799479 0.480136 0.863484 Zn\n0.151002 0.467053 0.660598 Zn\n0.865870 0.797927 0.068368 Zn\n0.544282 0.802784 0.655868 Zn\n0.629723 0.296024 0.106944 Zn\n0.533460 0.805821 0.103195 Zn\n0.029247 0.887277 0.790243 Zn\n0.028047 0.341475 0.131688 Zn\n0.025179 0.672505 0.656578 Zn\n0.192896 0.781365 0.204542 Zn\n0.229971 0.790165 0.917554 Zn\n0.814282 0.323558 0.720001 Zn\n0.115561 0.135483 0.504963 Zn\n0.797274 0.609848 0.426630 Zn\n0.981866 0.627365 0.223902 Zn\n0.765824 0.187067 0.851145 Zn\n0.118909 0.408028 0.417106 Zn\n0.709951 0.345550 0.441677 Zn\n0.484670 0.228515 0.855016 Zn\n0.683060 0.058140 0.350348 Zn\n0.342745 0.290900 0.739127 Zn\n0.797468 0.161222 0.228047 Zn\n0.114303 0.115211 0.989225 Zn\n0.580377 0.683017 0.837122 Zn\n0.474732 0.935423 0.896835 Zn\n0.849716 0.866235 0.493324 Zn\n0.100262 0.610265 0.445839 Zn\n0.159977 0.422049 0.930644 Zn\n0.416386 0.100187 0.387475 Zn\n0.070968 0.578510 0.904308 Zn\n0.527681 0.841779 0.367030 Zn\n0.081054 0.294553 0.661355 Zn\n0.198203 0.937843 0.398374 Zn\n0.348696 0.916283 0.696140 Zn\n0.845601 0.405873 0.252700 Zn\n0.979705 0.428987 0.577726 Zn\n0.181613 0.548350 0.072796 Zn\n0.365504 0.119926 0.558733 Zn\n0.368113 0.483363 0.285368 Zn\n0.452455 0.948467 0.064124 S\n0.661711 0.250023 0.275105 S\n0.729633 0.484759 0.340557 S\n0.269146 0.945098 0.851327 S\n0.381753 0.458259 0.448362 S\n0.731129 0.117391 0.014643 S\n0.239184 0.936287 0.234716 S\n0.075321 0.726485 0.321238 S\n0.545906 0.071108 0.806808 S\n0.858186 0.309423 0.539928 S\n0.955194 0.339841 0.837035 S\n0.942895 0.545905 0.791204 S\n0.101539 0.733578 0.824343 S\n0.259710 0.421596 0.789257 S\n0.937469 0.580854 0.519855 S\n0.884165 0.431302 0.079149 S\n0.947163 0.932862 0.143013 S\n0.488661 0.231573 0.034430 S\n0.445754 0.803033 0.804687 S\n0.996330 0.150706 0.717597 S\n0.745961 0.764659 0.412069 S\n0.962951 0.187521 0.864196 S\n0.300559 0.211905 0.300472 S\n0.127615 0.978263 0.538167 S\n0.157599 0.283076 0.038958 S\n0.249817 0.239893 0.593750 S\n0.535523 0.719720 0.260214 S\n0.680361 0.714668 0.698549 S\n0.338993 0.468269 0.122761 S\n0.181564 0.620277 0.596373 S\n0.834172 0.652241 0.146676 S\n0.877650 0.871116 0.893162 S\n0.448877 0.778407 0.515990 S\n0.137443 0.020337 0.809810 S\n0.761773 0.016575 0.631351 S\n0.808521 0.030434 0.477124 S\n0.943274 0.823101 0.638155 S\n0.708854 0.879339 0.119514 S\n0.072511 0.488850 0.209477 S\n0.702789 0.455900 0.721630 S\n0.615258 0.690972 0.012157 S\n0.320682 0.861953 0.535163 S\n0.608099 0.233265 0.533811 S\n0.249676 0.706832 0.070227 S\n0.528610 0.572984 0.956204 S\n0.529182 0.002587 0.312489 S\n0.480762 0.038120 0.662754 S\n0.754577 0.379987 0.004442 S\n0.565830 0.395755 0.775257 S\n0.934995 0.259884 0.267745 S\n",
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"volume": 2438.8864702418773,
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"formula_full": "Zn50 S50",
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"spacegroup": 1
},
{
"id": "mp-28626",
"created_at": "2022-09-04T14:42:52.779692Z",
"structure_string": "La4 S4 O4\n1.0\n2.975228 -6.661573 0.000000\n2.975228 6.661573 0.000000\n0.000000 0.000000 5.945400\nLa S O\n4 4 4\ndirect\n0.161081 0.838919 0.500000 La\n0.338919 0.661081 0.000000 La\n0.838919 0.161081 0.500000 La\n0.661081 0.338919 0.000000 La\n0.625252 0.625252 0.625560 S\n0.874748 0.874748 0.125560 S\n0.125252 0.125252 0.874440 S\n0.374748 0.374748 0.374440 S\n0.005437 0.505437 0.750000 O\n0.494563 0.994563 0.250000 O\n0.994563 0.494563 0.250000 O\n0.505437 0.005437 0.750000 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.269538676880861,
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"volume": 235.67207108603807,
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"formula_full": "La4 S4 O4",
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