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{
"id": "jvasp-22056",
"created_at": "2022-09-04T14:37:35.627387Z",
"updated_at": "2022-09-04T14:37:35.627411Z",
"structure_string": "Na2 Ca6 Ir2 O12\n1.0\n6.520357 0.003193 -0.051706\n-0.052142 6.520148 -0.051706\n0.003166 0.003193 6.520561\nNa Ca Ir O\n2 6 2 12\ndirect\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.606248 0.893752 0.249999 Ca\n0.250001 0.606247 0.893752 Ca\n0.893753 0.249999 0.606247 Ca\n0.393753 0.106247 0.750000 Ca\n0.750001 0.393752 0.106247 Ca\n0.106248 0.750000 0.393752 Ca\n0.000000 0.000000 0.000000 Ir\n0.500001 0.500000 0.499999 Ir\n0.929579 0.707263 0.059110 O\n0.207263 0.429579 0.559111 O\n0.440890 0.792737 0.570420 O\n0.570422 0.440889 0.792736 O\n0.792738 0.570421 0.440888 O\n0.292738 0.940889 0.070420 O\n0.070422 0.292737 0.940889 O\n0.940890 0.070421 0.292736 O\n0.559112 0.207263 0.429578 O\n0.429579 0.559111 0.207262 O\n0.059112 0.929579 0.707262 O\n0.707264 0.059110 0.929578 O\n",
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{
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"created_at": "2022-09-04T14:37:50.019922Z",
"updated_at": "2022-09-04T14:37:50.019940Z",
"structure_string": "Sr6 Sc2 Ni2 O12\n1.0\n6.651092 -0.001916 -0.372556\n-0.393901 6.639418 -0.372556\n-0.001806 -0.001916 6.661518\nSr Sc Ni O\n6 2 2 12\ndirect\n0.878369 0.249999 0.621629 Sr\n0.621629 0.878370 0.250000 Sr\n0.249998 0.621629 0.878371 Sr\n0.750000 0.378371 0.121629 Sr\n0.378369 0.121628 0.750000 Sr\n0.121630 0.750000 0.378371 Sr\n0.250001 0.250000 0.250000 Sc\n0.749999 0.750000 0.749999 Sc\n0.000000 0.000000 0.000000 Ni\n0.500000 0.499999 0.500000 Ni\n0.093681 0.288082 0.965867 O\n0.788083 0.593681 0.465867 O\n0.534132 0.211917 0.406316 O\n0.406317 0.534132 0.211917 O\n0.211917 0.406317 0.534133 O\n0.711917 0.034131 0.906317 O\n0.906317 0.711916 0.034131 O\n0.034132 0.906318 0.711917 O\n0.465866 0.788083 0.593682 O\n0.593682 0.465866 0.788083 O\n0.965867 0.093682 0.288083 O\n0.288083 0.965867 0.093681 O\n",
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{
"id": "jvasp-25788",
"created_at": "2022-09-04T14:37:38.416250Z",
"updated_at": "2022-09-04T14:37:38.416270Z",
"structure_string": "As4 S4 Cl12 F24\n1.0\n7.705037 0.000000 0.000000\n0.000000 8.512965 0.000000\n0.000000 0.000000 12.061162\nAs S Cl F\n4 4 12 24\ndirect\n0.301974 0.532211 0.684597 As\n0.698026 0.032211 0.815402 As\n0.801975 0.967788 0.315402 As\n0.198026 0.467789 0.184598 As\n0.151793 0.021975 0.024572 S\n0.348207 0.978025 0.524572 S\n0.848207 0.521974 0.475428 S\n0.651793 0.478025 0.975428 S\n0.213745 0.174308 0.905822 Cl\n0.343632 0.183262 0.444221 Cl\n0.865386 0.492111 0.879981 Cl\n0.656368 0.683262 0.055778 Cl\n0.634614 0.507888 0.379981 Cl\n0.286255 0.825692 0.405823 Cl\n0.786255 0.674307 0.594177 Cl\n0.365386 0.007888 0.120018 Cl\n0.134614 0.992111 0.620018 Cl\n0.843633 0.316737 0.555778 Cl\n0.156368 0.816737 0.944221 Cl\n0.713746 0.325692 0.094177 Cl\n0.701497 0.148996 0.280562 F\n0.880219 0.133831 0.759785 F\n0.902586 0.958773 0.183578 F\n0.402585 0.541227 0.816421 F\n0.298503 0.648995 0.219438 F\n0.481666 0.430645 0.629357 F\n0.697102 0.972288 0.447128 F\n0.018334 0.569355 0.129357 F\n0.097415 0.458773 0.316422 F\n0.600570 0.215211 0.851174 F\n0.802898 0.027711 0.947127 F\n0.798503 0.851004 0.780562 F\n0.597415 0.041227 0.683578 F\n0.899430 0.784789 0.351174 F\n0.380219 0.366169 0.240215 F\n0.619781 0.866169 0.259785 F\n0.119781 0.633831 0.740215 F\n0.518334 0.930644 0.870643 F\n0.302898 0.472288 0.052872 F\n0.201497 0.351004 0.719438 F\n0.981667 0.069355 0.370643 F\n0.197102 0.527711 0.552872 F\n0.399430 0.715210 0.648825 F\n0.100570 0.284789 0.148825 F\n",
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{
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"created_at": "2022-09-04T14:38:43.456295Z",
"updated_at": "2022-09-04T14:38:43.456319Z",
"structure_string": "Sr6 Zn2 Co2 O12\n1.0\n6.594155 0.017415 -0.293067\n-0.307152 6.587021 -0.293067\n0.016578 0.017415 6.600645\nSr Zn Co O\n6 2 2 12\ndirect\n0.884659 0.615341 0.249999 Sr\n0.250001 0.884657 0.615341 Sr\n0.615343 0.249999 0.884657 Sr\n0.750001 0.115341 0.384657 Sr\n0.384658 0.750000 0.115342 Sr\n0.115343 0.384657 0.749999 Sr\n0.250000 0.250000 0.250000 Zn\n0.750001 0.749999 0.749999 Zn\n0.500001 0.499999 0.499999 Co\n0.000000 0.000000 0.000000 Co\n0.087505 0.958431 0.276401 O\n0.458432 0.587504 0.776401 O\n0.587506 0.776401 0.458431 O\n0.776403 0.458431 0.587504 O\n0.041569 0.723597 0.912494 O\n0.223598 0.541568 0.412494 O\n0.912496 0.041567 0.723597 O\n0.541569 0.412495 0.223597 O\n0.412496 0.223597 0.541568 O\n0.276403 0.087504 0.958431 O\n0.723599 0.912494 0.041568 O\n0.958432 0.276401 0.087504 O\n",
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],
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"density": 5.595192362963446,
"density_atomic": 0.07670663777645273,
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"formula_full": "Sr6 Zn2 Co2 O12",
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{
"id": "jvasp-116536",
"created_at": "2022-09-04T14:38:43.735893Z",
"updated_at": "2022-09-04T14:38:43.735921Z",
"structure_string": "Ba6 Na2 Sb2 O12\n1.0\n7.200651 -0.007917 -0.234166\n-0.241648 7.196600 -0.234166\n-0.007664 -0.007917 7.204453\nBa Na Sb O\n6 2 2 12\ndirect\n0.250000 0.600833 0.899166 Ba\n0.899167 0.249999 0.600833 Ba\n0.600833 0.899166 0.249999 Ba\n0.399167 0.100833 0.749999 Ba\n0.750000 0.399166 0.100833 Ba\n0.100834 0.750000 0.399166 Ba\n0.250000 0.250000 0.250000 Na\n0.750000 0.749999 0.749999 Na\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.499999 Sb\n0.231748 0.417987 0.551174 O\n0.917987 0.731748 0.051174 O\n0.731748 0.051174 0.917986 O\n0.051175 0.917987 0.731747 O\n0.582013 0.448825 0.768251 O\n0.948825 0.082012 0.268251 O\n0.768252 0.582013 0.448824 O\n0.082013 0.268252 0.948824 O\n0.268252 0.948825 0.082012 O\n0.551175 0.231748 0.417986 O\n0.448825 0.768252 0.582012 O\n0.417987 0.551175 0.231747 O\n",
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{
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"created_at": "2022-09-04T14:38:43.768623Z",
"updated_at": "2022-09-04T14:38:43.768647Z",
"structure_string": "Ca6 Mn2 Co2 O12\n1.0\n6.319990 -0.016608 -0.231706\n-0.246115 6.348508 -0.236927\n-0.016924 -0.017507 6.323961\nCa Mn Co O\n6 2 2 12\ndirect\n0.884778 0.249954 0.615200 Ca\n0.612603 0.887735 0.246429 Ca\n0.253630 0.612276 0.887408 Ca\n0.115202 0.750021 0.384783 Ca\n0.387427 0.112259 0.753595 Ca\n0.746396 0.387711 0.112614 Ca\n0.499958 0.500024 0.500011 Mn\n0.000013 0.000028 0.999964 Mn\n0.756860 0.749880 0.743277 Co\n0.243228 0.249992 0.256796 Co\n0.911136 0.713023 0.042279 O\n0.209627 0.417892 0.544214 O\n0.418536 0.549480 0.213419 O\n0.542317 0.213056 0.411146 O\n0.581416 0.450490 0.786606 O\n0.955756 0.082142 0.290317 O\n0.790328 0.582197 0.455826 O\n0.088837 0.286979 0.957695 O\n0.286585 0.950521 0.081477 O\n0.044280 0.917951 0.709635 O\n0.457661 0.786949 0.588836 O\n0.713444 0.049455 0.918478 O\n",
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{
"id": "jvasp-117268",
"created_at": "2022-09-04T14:38:47.125318Z",
"updated_at": "2022-09-04T14:38:47.125345Z",
"structure_string": "Ca6 Sc2 Co2 O12\n1.0\n6.348228 0.007231 -0.266467\n-0.278189 6.342134 -0.266467\n0.006913 0.007231 6.353814\nCa Sc Co O\n6 2 2 12\ndirect\n0.380221 0.749999 0.119778 Ca\n0.750000 0.119778 0.380221 Ca\n0.119778 0.380221 0.749999 Ca\n0.880221 0.619778 0.249999 Ca\n0.250000 0.880221 0.619778 Ca\n0.619778 0.250000 0.880220 Ca\n0.250000 0.250000 0.250000 Sc\n0.750000 0.749999 0.749999 Sc\n0.500000 0.500000 0.499999 Co\n0.000000 0.000000 0.000000 Co\n0.791525 0.456830 0.587850 O\n0.543169 0.412148 0.208475 O\n0.412149 0.208475 0.543169 O\n0.456830 0.587851 0.791524 O\n0.043169 0.708475 0.912148 O\n0.087851 0.956830 0.291524 O\n0.956831 0.291524 0.087851 O\n0.708475 0.912148 0.043169 O\n0.912149 0.043169 0.708474 O\n0.291524 0.087851 0.956830 O\n0.208475 0.543169 0.412148 O\n0.587851 0.791524 0.456830 O\n",
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{
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"created_at": "2022-09-04T14:36:38.453664Z",
"updated_at": "2022-09-04T14:36:38.453690Z",
"structure_string": "Rb2 Ca2 H12 N6\n1.0\n3.302325 5.890693 -1.182012\n-3.302325 5.890693 1.182012\n-0.087098 0.000000 6.616539\nRb Ca H N\n2 2 12 6\ndirect\n0.710905 0.710906 0.750000 Rb\n0.289094 0.289094 0.250000 Rb\n-0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.362724 0.652834 0.396257 H\n0.652834 0.362724 0.103743 H\n0.637276 0.347166 0.603743 H\n0.347166 0.637276 0.896257 H\n0.524833 0.206831 0.697161 H\n0.206831 0.524833 0.802839 H\n0.793168 0.475167 0.197161 H\n0.333061 0.098098 0.828247 H\n0.098098 0.333061 0.671753 H\n0.666938 0.901902 0.171753 H\n0.901902 0.666939 0.328247 H\n0.475166 0.793169 0.302839 H\n0.179351 0.672558 0.842697 N\n0.161027 0.161028 0.750000 N\n0.838972 0.838972 0.250000 N\n0.820648 0.327442 0.157303 N\n0.327442 0.820648 0.342697 N\n0.672558 0.179351 0.657303 N\n",
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{
"id": "jvasp-55621",
"created_at": "2022-09-04T14:36:45.258648Z",
"updated_at": "2022-09-04T14:36:45.258674Z",
"structure_string": "K6 Na2 Fe2 Cl12\n1.0\n8.253265 0.002951 -0.327209\n-0.340557 8.246237 -0.327209\n0.002830 0.002951 8.259749\nK Na Fe Cl\n6 2 2 12\ndirect\n0.371179 0.750000 0.128821 K\n0.128821 0.371179 0.750000 K\n0.750000 0.128821 0.371179 K\n0.628821 0.250000 0.871179 K\n0.871179 0.628821 0.250000 K\n0.250000 0.871179 0.628821 K\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.210514 0.544712 0.419905 Cl\n0.955289 0.289486 0.080094 Cl\n0.080094 0.955289 0.289486 Cl\n0.289486 0.080094 0.955288 Cl\n0.789486 0.455288 0.580095 Cl\n0.580095 0.789486 0.455288 Cl\n0.455288 0.580095 0.789486 Cl\n0.044712 0.710514 0.919906 Cl\n0.919906 0.044712 0.710514 Cl\n0.710514 0.919906 0.044712 Cl\n0.419906 0.210514 0.544712 Cl\n0.544712 0.419906 0.210514 Cl\n",
"nsites": 22,
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{
"id": "jvasp-49376",
"created_at": "2022-09-04T14:37:03.693859Z",
"updated_at": "2022-09-04T14:37:03.693870Z",
"structure_string": "Sr6 Sm2 Rh2 O12\n1.0\n6.856208 -0.003463 -0.196881\n-0.202516 6.853218 -0.196881\n-0.003364 -0.003463 6.859034\nSr Sm Rh O\n6 2 2 12\ndirect\n0.750000 0.380067 0.119933 Sr\n0.119933 0.750000 0.380067 Sr\n0.380067 0.119933 0.750000 Sr\n0.880067 0.250001 0.619933 Sr\n0.250000 0.619934 0.880067 Sr\n0.619933 0.880068 0.250000 Sr\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750001 0.750000 Sm\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500001 0.500000 Rh\n0.085570 0.291690 0.951015 O\n0.791690 0.585570 0.451015 O\n0.548985 0.208310 0.414430 O\n0.414430 0.548985 0.208310 O\n0.208310 0.414431 0.548985 O\n0.708311 0.048986 0.914430 O\n0.914430 0.708311 0.048985 O\n0.048985 0.914431 0.708310 O\n0.451015 0.791691 0.585570 O\n0.585570 0.451016 0.791690 O\n0.951015 0.085570 0.291690 O\n0.291690 0.951015 0.085570 O\n",
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{
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"updated_at": "2022-09-04T14:36:43.599873Z",
"structure_string": "Ca6 Fe2 Rh2 O12\n1.0\n6.409837 0.001389 -0.181615\n-0.186873 6.407113 -0.181615\n0.001348 0.001389 6.412410\nCa Fe Rh O\n6 2 2 12\ndirect\n0.750001 0.381156 0.118844 Ca\n0.118845 0.750000 0.381155 Ca\n0.381156 0.118844 0.750000 Ca\n0.881156 0.250000 0.618844 Ca\n0.250001 0.618844 0.881155 Ca\n0.618845 0.881156 0.249999 Ca\n0.750001 0.750000 0.749999 Fe\n0.250000 0.250000 0.250000 Fe\n0.500001 0.500000 0.499999 Rh\n0.000000 0.000000 0.000000 Rh\n0.097485 0.299412 0.960475 O\n0.799412 0.597485 0.460474 O\n0.539525 0.200589 0.402515 O\n0.402515 0.539525 0.200588 O\n0.200589 0.402515 0.539525 O\n0.700589 0.039525 0.902515 O\n0.902516 0.700588 0.039524 O\n0.039526 0.902515 0.700588 O\n0.460476 0.799411 0.597484 O\n0.597486 0.460475 0.799411 O\n0.960476 0.097485 0.299411 O\n0.299412 0.960475 0.097484 O\n",
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"elements": [
"Ca",
"Fe",
"Rh",
"O"
],
"chemical_system": "Ca-Fe-O-Rh",
"density": 4.728784392266159,
"density_atomic": 0.08353797691598414,
"volume": 263.35327730196116,
"volume_molar": 7.208865934180559,
"formula_full": "Ca6 Fe2 Rh2 O12",
"formula_reduced": "Ca3FeRhO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.9311700690909088,
"spacegroup": 167
},
{
"id": "jvasp-33069",
"created_at": "2022-09-04T14:37:00.856163Z",
"updated_at": "2022-09-04T14:37:00.856185Z",
"structure_string": "Sb4 H12 O4 F24\n1.0\n-5.045475 5.045475 5.045475\n5.045475 -5.045475 5.045475\n5.045475 5.045475 -5.045475\nSb H O F\n4 12 4 24\ndirect\n0.500000 0.000000 0.003780 Sb\n0.000000 0.003780 0.500000 Sb\n0.003780 0.500000 0.000000 Sb\n0.496220 0.496220 0.496220 Sb\n0.001699 0.973160 0.872234 H\n0.973160 0.872234 0.001699 H\n0.627765 0.600926 0.129464 H\n0.498300 0.370535 0.971462 H\n0.526838 0.528537 0.899073 H\n0.872234 0.001699 0.973160 H\n0.899073 0.526838 0.528537 H\n0.129464 0.627765 0.600926 H\n0.528537 0.899073 0.526838 H\n0.600926 0.129464 0.627765 H\n0.370535 0.971462 0.498300 H\n0.971462 0.498300 0.370535 H\n0.500000 0.000000 0.521430 O\n0.000000 0.521430 0.500000 O\n0.521430 0.500000 0.000000 O\n0.978569 0.978569 0.978569 O\n0.459675 0.161914 0.906198 F\n0.702238 0.040324 0.946522 F\n0.161914 0.906198 0.459675 F\n0.040324 0.946522 0.702238 F\n0.553476 0.593801 0.755715 F\n0.946522 0.702238 0.040324 F\n0.744284 0.338086 0.797761 F\n0.906198 0.459675 0.161914 F\n0.338086 0.797761 0.744284 F\n0.797761 0.744284 0.338086 F\n0.417574 0.250979 0.461893 F\n0.544319 0.833404 0.082426 F\n0.461893 0.417574 0.250979 F\n0.082426 0.544319 0.833404 F\n0.249021 0.666594 0.210912 F\n0.038106 0.289087 0.955679 F\n0.210912 0.249021 0.666594 F\n0.955679 0.038106 0.289087 F\n0.833404 0.082426 0.544319 F\n0.289087 0.955679 0.038106 F\n0.755715 0.553476 0.593801 F\n0.666594 0.210912 0.249021 F\n0.250979 0.461893 0.417574 F\n0.593801 0.755715 0.553476 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sb",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Sb",
"density": 3.293801418400856,
"density_atomic": 0.08564194251360233,
"volume": 513.766954702266,
"volume_molar": 7.0317657251217955,
"formula_full": "Sb4 H12 O4 F24",
"formula_reduced": "SbH3OF6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.0223364813636362,
"spacegroup": 199
}
]
}