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{
"id": "jvasp-105370",
"created_at": "2022-09-04T14:36:55.858070Z",
"updated_at": "2022-09-04T14:36:55.858087Z",
"structure_string": "U5 Si1 S4\n1.0\n6.685951 0.000788 -1.129488\n-4.776494 4.678359 -1.129488\n-0.000321 -0.000788 6.780685\nU Si S\n5 1 4\ndirect\n0.399912 0.805400 0.205311 U\n0.000000 0.000000 0.000000 U\n0.600088 0.194600 0.794688 U\n0.194600 0.399912 0.594511 U\n0.805401 0.600089 0.405488 U\n0.500000 0.500000 -0.000000 Si\n0.103712 0.702143 0.805853 S\n0.702144 0.896289 0.598431 S\n0.297857 0.103711 0.401568 S\n0.896289 0.297857 0.194146 S\n",
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{
"id": "jvasp-45530",
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"updated_at": "2022-09-04T14:37:10.220564Z",
"structure_string": "Ca4 Cr4 O12\n1.0\n5.283861 0.000000 0.000000\n0.000000 5.357856 0.000000\n0.000000 0.000000 7.492006\nCa Cr O\n4 4 12\ndirect\n0.008274 0.041803 0.750000 Ca\n0.508274 0.458198 0.250000 Ca\n0.491726 0.541803 0.750000 Ca\n0.991726 0.958198 0.250000 Ca\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.790786 0.210071 0.037705 O\n0.290786 0.289929 0.962295 O\n0.709214 0.710071 0.037705 O\n0.209214 0.789930 0.962295 O\n0.790786 0.210071 0.462295 O\n0.572165 0.986024 0.750000 O\n0.927835 0.486024 0.750000 O\n0.427835 0.013976 0.250000 O\n0.709214 0.710071 0.462295 O\n0.072165 0.513977 0.250000 O\n0.290786 0.289929 0.537705 O\n0.209214 0.789930 0.537705 O\n",
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"volume": 212.09993624522204,
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"formula_full": "Ca4 Cr4 O12",
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{
"id": "jvasp-63273",
"created_at": "2022-09-04T14:36:04.895811Z",
"updated_at": "2022-09-04T14:36:04.895838Z",
"structure_string": "Dy2 B8 Rh8\n1.0\n5.327876 0.000000 0.000000\n0.000000 5.327876 0.000000\n-0.000000 0.000000 7.471705\nDy B Rh\n2 8 8\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.667864 0.000000 0.648324 B\n0.500000 0.167864 0.148324 B\n0.500000 0.832137 0.148324 B\n0.332136 0.000000 0.648324 B\n0.167864 0.500000 0.851675 B\n0.000000 0.667864 0.351675 B\n0.000000 0.332136 0.351675 B\n0.832137 0.500000 0.851675 B\n0.751501 0.000000 0.354296 Rh\n0.000000 0.751501 0.645704 Rh\n0.000000 0.248500 0.645704 Rh\n0.748500 0.500000 0.145704 Rh\n0.251500 0.500000 0.145704 Rh\n0.500000 0.251500 0.854296 Rh\n0.500000 0.748500 0.854296 Rh\n0.248500 0.000000 0.354296 Rh\n",
"nsites": 18,
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{
"id": "jvasp-38742",
"created_at": "2022-09-04T14:37:54.798012Z",
"updated_at": "2022-09-04T14:37:54.798029Z",
"structure_string": "Np2 Sb6\n1.0\n3.234502 -5.602322 -0.000000\n3.234502 5.602322 0.000000\n-0.000000 -0.000000 5.851101\nNp Sb\n2 6\ndirect\n0.333333 0.666667 0.250000 Np\n0.666667 0.333333 0.750000 Np\n0.173581 0.826419 0.750000 Sb\n0.652838 0.826419 0.750000 Sb\n0.173581 0.347161 0.750000 Sb\n0.826419 0.173581 0.250000 Sb\n0.347161 0.173581 0.250000 Sb\n0.826419 0.652838 0.250000 Sb\n",
"nsites": 8,
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"elements": [
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"volume": 212.05234587884823,
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"formula_full": "Np2 Sb6",
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"formula_anonymous": "AB3",
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{
"id": "jvasp-66466",
"created_at": "2022-09-04T14:36:02.339916Z",
"updated_at": "2022-09-04T14:36:02.339945Z",
"structure_string": "Ba4 Be1 Re1\n1.0\n0.000000 4.732970 4.732970\n4.732970 0.000000 4.732970\n4.732970 4.732970 -0.000000\nBa Be Re\n4 1 1\ndirect\n0.123055 0.625649 0.625649 Ba\n0.625649 0.625649 0.625649 Ba\n0.625649 0.123055 0.625649 Ba\n0.625649 0.625649 0.123055 Ba\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Re\n",
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"volume": 212.04656946753812,
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"formula_full": "Ba4 Be1 Re1",
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"spacegroup": 216
},
{
"id": "jvasp-98027",
"created_at": "2022-09-04T14:35:45.969529Z",
"updated_at": "2022-09-04T14:35:45.969554Z",
"structure_string": "Li3 B3 Pt9\n1.0\n9.336740 0.000000 0.000000\n-4.668370 8.085854 -0.000000\n-0.000000 0.000000 2.808512\nLi B Pt\n3 3 9\ndirect\n-0.000000 0.362203 0.000000 Li\n0.637797 0.637797 0.000000 Li\n0.362203 -0.000000 0.000000 Li\n0.000000 0.000000 0.500000 B\n0.666667 0.333333 0.000000 B\n0.333333 0.666666 0.000000 B\n0.681804 0.165137 0.500000 Pt\n0.483334 0.318196 0.500000 Pt\n0.834862 0.516666 0.500000 Pt\n0.165137 0.681803 0.500000 Pt\n0.318196 0.483334 0.500000 Pt\n0.516666 0.834862 0.500000 Pt\n-0.000000 0.822601 0.000000 Pt\n0.177399 0.177399 0.000000 Pt\n0.822601 -0.000000 0.000000 Pt\n",
"nsites": 15,
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"elements": [
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"density": 14.167496069747749,
"density_atomic": 0.07074468459434102,
"volume": 212.03006396893136,
"volume_molar": 8.512499270484726,
"formula_full": "Li3 B3 Pt9",
"formula_reduced": "LiBPt3",
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"spacegroup": 189
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{
"id": "jvasp-46794",
"created_at": "2022-09-04T14:38:03.435017Z",
"updated_at": "2022-09-04T14:38:03.435040Z",
"structure_string": "Li6 Mn6 O12\n1.0\n5.115973 -0.007385 0.045835\n-0.079761 5.783444 0.002817\n-0.364380 -0.128068 7.162496\nLi Mn O\n6 6 12\ndirect\n0.409391 0.126861 0.176013 Li\n0.590609 0.873138 0.823989 Li\n0.912792 0.370827 0.167488 Li\n0.245289 0.880264 0.507928 Li\n0.087208 0.629172 0.832514 Li\n0.754711 0.119734 0.492074 Li\n0.083474 0.114654 0.832393 Mn\n0.242772 0.366622 0.494683 Mn\n0.757228 0.633376 0.505318 Mn\n0.591297 0.376946 0.837270 Mn\n0.408703 0.623052 0.162732 Mn\n0.916526 0.885344 0.167608 Mn\n0.084094 0.130240 0.336356 O\n0.266322 0.377520 0.996757 O\n0.233561 0.867463 0.015662 O\n0.733678 0.622478 0.003245 O\n0.766439 0.132536 0.984340 O\n0.397571 0.139189 0.675467 O\n0.433401 0.606291 0.661655 O\n0.915430 0.380232 0.661418 O\n0.915905 0.869759 0.663646 O\n0.566598 0.393708 0.338346 O\n0.602429 0.860809 0.324535 O\n0.084570 0.619766 0.338584 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.4115405540691714,
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"volume": 212.01821975807937,
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"formula_full": "Li6 Mn6 O12",
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{
"id": "jvasp-52854",
"created_at": "2022-09-04T14:37:01.860231Z",
"updated_at": "2022-09-04T14:37:01.860251Z",
"structure_string": "Ca2 B4 H8 O12\n1.0\n5.016136 -0.014237 4.745453\n-0.114326 4.453577 0.000000\n-5.016136 0.014237 4.745453\nCa B H O\n2 4 8 12\ndirect\n0.788775 0.750001 0.788776 Ca\n0.211224 0.250000 0.211224 Ca\n0.138469 0.310163 0.722824 B\n0.722824 0.189837 0.138470 B\n0.861530 0.689838 0.277176 B\n0.277175 0.810163 0.861530 B\n0.919807 0.227422 0.511849 H\n0.080192 0.772579 0.488151 H\n0.488150 0.727422 0.080193 H\n0.511848 0.272579 0.919807 H\n0.364449 0.131651 0.592432 H\n0.407567 0.631651 0.635551 H\n0.635550 0.868350 0.407568 H\n0.592432 0.368349 0.364449 H\n0.058738 0.797097 0.346999 O\n0.116694 0.620626 0.784884 O\n0.784884 0.879375 0.116695 O\n0.883305 0.379375 0.215115 O\n0.215115 0.120626 0.883305 O\n0.277824 0.304349 0.560195 O\n0.560195 0.195652 0.277824 O\n0.722175 0.695652 0.439805 O\n0.439804 0.804349 0.722176 O\n0.941261 0.202905 0.653001 O\n0.653001 0.297096 0.941262 O\n0.346998 0.702904 0.058738 O\n",
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"H",
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],
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"density_atomic": 0.12263630340900561,
"volume": 212.0089995968578,
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"formula_full": "Ca2 B4 H8 O12",
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{
"id": "jvasp-91732",
"created_at": "2022-09-04T14:36:20.624187Z",
"updated_at": "2022-09-04T14:36:20.624217Z",
"structure_string": "Eu2 Mn2 Bi4\n1.0\n4.456975 -0.000000 0.000000\n-0.000000 4.456975 0.000000\n-2.228488 -2.228488 10.672591\nEu Mn Bi\n2 2 4\ndirect\n0.878474 0.878474 0.756950 Eu\n0.121525 0.121525 0.243050 Eu\n0.249999 0.749999 0.500000 Mn\n0.749999 0.249999 0.500000 Mn\n0.499999 -0.000000 -0.000000 Bi\n-0.000000 0.499999 -0.000000 Bi\n0.664572 0.664572 0.329145 Bi\n0.335426 0.335426 0.670855 Bi\n",
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"formula_full": "Eu2 Mn2 Bi4",
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{
"id": "jvasp-112768",
"created_at": "2022-09-04T14:38:43.533058Z",
"updated_at": "2022-09-04T14:38:43.533080Z",
"structure_string": "Na1 V4 Cd3 O12\n1.0\n5.276644 -0.007431 -0.017337\n-0.038479 5.331235 -0.017526\n0.025203 0.025438 7.536226\nNa V Cd O\n1 4 3 12\ndirect\n0.504898 0.531976 0.250023 Na\n0.996529 0.500786 0.005000 V\n0.503366 0.001438 0.496672 V\n0.996555 0.500792 0.494993 V\n0.503349 0.001424 0.003331 V\n0.998647 0.029399 0.249979 Cd\n0.490670 0.470456 0.750006 Cd\n0.006863 0.968082 0.749992 Cd\n0.063732 0.481990 0.250000 O\n0.426873 0.990281 0.250003 O\n0.711977 0.285816 0.034310 O\n0.793507 0.791192 0.458683 O\n0.293236 0.707849 0.536812 O\n0.711998 0.285831 0.465694 O\n0.293220 0.707852 0.963188 O\n0.207728 0.208491 0.539645 O\n0.577367 0.013910 0.750003 O\n0.793479 0.791167 0.041311 O\n0.207694 0.208464 0.960350 O\n0.918297 0.522819 0.749999 O\n",
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"formula_full": "Na1 V4 Cd3 O12",
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{
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"created_at": "2022-09-04T14:37:51.990532Z",
"updated_at": "2022-09-04T14:37:51.990562Z",
"structure_string": "Sm2 Ga2 Sb4\n1.0\n4.258478 -0.000000 -0.830512\n-0.000000 4.371809 0.000000\n0.010242 0.000000 11.385517\nSm Ga Sb\n2 2 4\ndirect\n0.137613 0.750000 0.275225 Sm\n0.862387 0.250000 0.724775 Sm\n0.156433 0.000000 0.000000 Ga\n0.843568 0.500000 0.000000 Ga\n0.750260 0.750000 0.500519 Sb\n0.249740 0.250000 0.499481 Sb\n0.592928 0.250000 0.185856 Sb\n0.407072 0.750000 0.814144 Sb\n",
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"formula_full": "Sm2 Ga2 Sb4",
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"spacegroup": 20
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{
"id": "jvasp-9796",
"created_at": "2022-09-04T14:37:16.660188Z",
"updated_at": "2022-09-04T14:37:16.660200Z",
"structure_string": "Ba3 Mg1 Nb2 O9\n1.0\n2.921376 -5.059971 0.000000\n2.921376 5.059971 -0.000000\n0.000000 -0.000000 7.170139\nBa Mg Nb O\n3 1 2 9\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666668 0.333334 0.333070 Ba\n0.333334 0.666668 0.666930 Ba\n0.000000 0.000000 0.500000 Mg\n0.666668 0.333334 0.820702 Nb\n0.333334 0.666668 0.179298 Nb\n0.658885 0.829443 0.327134 O\n0.170559 0.341117 0.327134 O\n0.170559 0.829442 0.327134 O\n0.829442 0.170559 0.672866 O\n0.829443 0.658885 0.672866 O\n0.341117 0.170559 0.672866 O\n0.500000 0.000000 0.000000 O\n0.500001 0.500001 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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"density_atomic": 0.07076169113170787,
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"formula_full": "Ba3 Mg1 Nb2 O9",
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}
]
}