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{
"id": "jvasp-47061",
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"structure_string": "Li4 V4 F14\n1.0\n4.959768 -0.326469 0.460855\n-0.280649 4.962572 -0.460855\n3.303127 -3.333776 10.652216\nLi V F\n4 4 14\ndirect\n0.250187 0.146300 0.487255 Li\n0.646301 0.750186 0.012745 Li\n0.353700 0.249812 0.987255 Li\n0.749813 0.853698 0.512745 Li\n0.028166 0.994604 0.245448 V\n0.494605 0.528166 0.254552 V\n0.505395 0.471833 0.745448 V\n0.971834 0.005395 0.754552 V\n0.693309 0.366144 0.871325 F\n0.779744 0.686014 0.628178 F\n0.814603 0.314602 0.250000 F\n0.813985 0.720256 0.128178 F\n0.355776 0.102154 0.624403 F\n0.644224 0.897844 0.375597 F\n0.306691 0.633854 0.128675 F\n0.185397 0.685396 0.750000 F\n0.220257 0.313984 0.371822 F\n0.602155 0.855775 0.875597 F\n0.397846 0.144224 0.124403 F\n0.133855 0.806690 0.371325 F\n0.186016 0.279743 0.871822 F\n0.866145 0.193308 0.628676 F\n",
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{
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"structure_string": "Al4 Pd2 Cl16\n1.0\n6.502390 0.000000 -0.670967\n0.000000 7.290048 0.000000\n0.067837 0.000000 12.500959\nAl Pd Cl\n4 2 16\ndirect\n0.342730 0.709812 0.101216 Al\n0.657270 0.209812 0.398784 Al\n0.657271 0.290188 0.898784 Al\n0.342730 0.790188 0.601216 Al\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.343693 0.202253 0.428087 Cl\n0.656308 0.702253 0.071913 Cl\n0.250819 0.993188 0.706451 Cl\n0.749182 0.493188 0.793549 Cl\n0.749182 0.006812 0.293549 Cl\n0.250819 0.506813 0.206451 Cl\n0.239413 0.513363 0.652516 Cl\n0.239412 0.986637 0.152516 Cl\n0.760588 0.486637 0.347484 Cl\n0.343693 0.297747 0.928087 Cl\n0.146001 0.772871 0.445225 Cl\n0.853999 0.272871 0.054774 Cl\n0.853999 0.227129 0.554774 Cl\n0.146001 0.727129 0.945225 Cl\n0.760588 0.013363 0.847484 Cl\n0.656308 0.797747 0.571913 Cl\n",
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{
"id": "jvasp-59276",
"created_at": "2022-09-04T14:38:08.886513Z",
"updated_at": "2022-09-04T14:38:08.886543Z",
"structure_string": "Li2 Ca2 Ta4 O12 F2\n1.0\n7.369841 0.038108 0.013081\n3.717923 6.439632 0.000000\n3.706601 2.153081 5.995125\nLi Ca Ta O F\n2 2 4 12 2\ndirect\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 -0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n-0.000000 -0.000000 0.500000 Ta\n-0.000000 0.500000 0.000000 Ta\n0.677933 0.065998 0.074828 O\n0.074828 0.681239 0.677934 O\n0.074828 0.065998 0.677934 O\n0.324969 0.925030 0.324970 O\n0.677933 0.681239 0.074828 O\n0.675030 0.074970 0.675031 O\n0.925172 0.318760 0.322066 O\n0.322066 0.934001 0.925173 O\n0.925171 0.934002 0.322066 O\n0.934586 0.315413 0.934587 O\n0.065413 0.684586 0.065414 O\n0.322066 0.318759 0.925173 O\n0.632614 0.617385 0.632615 F\n0.367385 0.382614 0.367386 F\n",
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{
"id": "jvasp-29979",
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"updated_at": "2022-09-04T14:38:08.314490Z",
"structure_string": "Nd1 Pb6 F15\n1.0\n3.598569 0.000355 2.075319\n1.199857 3.392645 2.075319\n-0.247899 -0.175291 29.532462\nNd Pb F\n1 6 15\ndirect\n0.052304 0.052305 0.840386 Nd\n0.044235 0.044235 0.986673 Pb\n0.038868 0.038868 0.131709 Pb\n0.037481 0.037481 0.275049 Pb\n0.035621 0.035621 0.418688 Pb\n0.032576 0.032576 0.705830 Pb\n0.032812 0.032812 0.562799 Pb\n0.724155 0.724152 0.838140 F\n0.505403 0.505401 0.788975 F\n0.791877 0.791874 0.666118 F\n0.273853 0.273852 0.888287 F\n0.284500 0.284499 0.740759 F\n0.784655 0.784651 0.526282 F\n0.791312 0.791309 0.237699 F\n0.788716 0.788713 0.381640 F\n0.284688 0.284687 0.454810 F\n0.296220 0.296219 0.021539 F\n0.285343 0.285342 0.311676 F\n0.788631 0.788627 0.096107 F\n0.285989 0.285988 0.168643 F\n0.276004 0.276003 0.601448 F\n0.814768 0.814765 0.942171 F\n",
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{
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"created_at": "2022-09-04T14:38:17.682051Z",
"updated_at": "2022-09-04T14:38:17.682078Z",
"structure_string": "Sr8 Rh2 O12\n1.0\n6.889432 0.017230 -0.017171\n-0.017257 6.889431 -0.017171\n0.017144 0.017230 6.889431\nSr Rh O\n8 2 12\ndirect\n0.617832 0.882167 0.250000 Sr\n0.382167 0.117833 0.750000 Sr\n0.882166 0.250000 0.617833 Sr\n0.249999 0.617833 0.882167 Sr\n0.749999 0.750000 0.750000 Sr\n0.750000 0.382167 0.117833 Sr\n0.250000 0.250000 0.250000 Sr\n0.117832 0.750000 0.382167 Sr\n0.000000 0.000000 0.000000 Rh\n0.499999 0.500000 0.500000 Rh\n0.058548 0.926769 0.715197 O\n0.941451 0.073230 0.284803 O\n0.926769 0.715197 0.058549 O\n0.441451 0.784803 0.573231 O\n0.715196 0.058549 0.926770 O\n0.573230 0.441452 0.784803 O\n0.426769 0.558548 0.215197 O\n0.284803 0.941451 0.073231 O\n0.784802 0.573230 0.441452 O\n0.215196 0.426770 0.558549 O\n0.558548 0.215197 0.426770 O\n0.073230 0.284803 0.941451 O\n",
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{
"id": "jvasp-44473",
"created_at": "2022-09-04T14:38:09.779033Z",
"updated_at": "2022-09-04T14:38:09.779060Z",
"structure_string": "Nd4 V4 O14\n1.0\n-5.140302 5.140302 -0.000000\n5.140302 -0.000000 5.140302\n5.140302 5.140302 -0.000000\nNd V O\n4 4 14\ndirect\n0.500000 0.000000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.322893 0.250000 0.927107 O\n0.677107 0.750000 0.677107 O\n0.375000 0.750000 0.375000 O\n0.072893 0.145786 0.677107 O\n0.072893 0.750000 0.072893 O\n0.927107 0.854213 0.322893 O\n0.677107 0.750000 0.072893 O\n0.927107 0.250000 0.927107 O\n0.322893 0.250000 0.322893 O\n0.322893 0.645786 0.927107 O\n0.677107 0.354214 0.072893 O\n0.927107 0.250000 0.322893 O\n0.625000 0.250000 0.625000 O\n0.072893 0.750000 0.677107 O\n",
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{
"id": "jvasp-19033",
"created_at": "2022-09-04T14:38:10.239449Z",
"updated_at": "2022-09-04T14:38:10.239473Z",
"structure_string": "Sn2 P14 Au6\n1.0\n0.000000 6.388321 -0.007486\n11.143644 0.000000 0.000000\n0.000000 -2.096028 -6.180800\nSn P Au\n2 14 6\ndirect\n0.688874 0.250000 0.961133 Sn\n0.311125 0.750000 0.038867 Sn\n0.719523 0.592529 0.804452 P\n0.280476 0.092529 0.195548 P\n0.834676 0.578390 0.166168 P\n0.165324 0.078390 0.833833 P\n0.165324 0.421610 0.833833 P\n0.719523 0.907470 0.804452 P\n0.834676 0.921610 0.166168 P\n0.201180 0.911496 0.290333 P\n0.798820 0.411496 0.709668 P\n0.798820 0.088504 0.709668 P\n0.201180 0.588503 0.290333 P\n0.736505 0.750000 0.286283 P\n0.263494 0.250000 0.713718 P\n0.280476 0.407470 0.195548 P\n0.069194 0.250000 0.317388 Au\n0.315586 0.599211 0.686215 Au\n0.684414 0.099211 0.313786 Au\n0.684414 0.400789 0.313786 Au\n0.315586 0.900788 0.686215 Au\n0.930806 0.750000 0.682613 Au\n",
"nsites": 22,
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"volume": 440.18090614742715,
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{
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"created_at": "2022-09-04T14:38:30.450535Z",
"updated_at": "2022-09-04T14:38:30.450559Z",
"structure_string": "Nb2 Te2 Cl18\n1.0\n6.313943 0.026095 -0.076156\n-0.146171 9.249209 0.020547\n-3.062022 -3.212645 10.285143\nNb Te Cl\n2 2 18\ndirect\n0.118796 0.255737 0.702407 Nb\n0.881203 0.744262 0.297593 Nb\n0.301380 0.322549 0.168134 Te\n0.698619 0.677450 0.831866 Te\n0.378717 0.143152 0.607309 Cl\n0.621283 0.856847 0.392691 Cl\n0.399747 0.302685 0.917481 Cl\n0.600253 0.697314 0.082518 Cl\n0.877962 0.392895 0.829556 Cl\n0.122037 0.607104 0.170443 Cl\n0.972759 0.035871 0.721214 Cl\n0.027241 0.964128 0.278786 Cl\n0.746564 0.490594 0.294587 Cl\n0.057481 0.804953 0.937795 Cl\n0.849862 0.245374 0.509575 Cl\n0.150137 0.754625 0.490425 Cl\n0.719046 0.639517 0.618748 Cl\n0.280954 0.360482 0.381252 Cl\n0.520285 0.902820 0.834617 Cl\n0.479714 0.097179 0.165382 Cl\n0.253436 0.509405 0.705412 Cl\n0.942518 0.195046 0.062204 Cl\n",
"nsites": 22,
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{
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"created_at": "2022-09-04T14:38:07.998127Z",
"updated_at": "2022-09-04T14:38:07.998142Z",
"structure_string": "Dy4 Ti4 O14\n1.0\n7.173586 0.000000 0.000000\n3.586792 6.212507 0.000000\n3.586792 2.070835 5.857208\nDy Ti O\n4 4 14\ndirect\n-0.000001 0.500001 0.500000 Dy\n0.500000 0.500000 -0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500001 0.500000 Dy\n-0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500000 -0.000000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.330482 0.919518 0.919517 O\n0.669517 0.080483 0.080483 O\n0.919516 0.919517 0.330483 O\n0.624999 0.625001 0.625000 O\n0.330483 0.919517 0.330483 O\n0.330482 0.330484 0.919517 O\n0.080482 0.669518 0.669517 O\n0.375000 0.375000 0.375000 O\n0.080483 0.669517 0.080483 O\n0.080483 0.080484 0.669517 O\n0.669517 0.080484 0.669517 O\n0.919516 0.330484 0.919517 O\n0.669517 0.669517 0.080483 O\n0.919517 0.330484 0.330483 O\n",
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"density": 6.777854430166733,
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{
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"created_at": "2022-09-04T14:38:18.366999Z",
"updated_at": "2022-09-04T14:38:18.367010Z",
"structure_string": "Sr2 Al4 Cl16\n1.0\n0.000000 6.663361 -0.141576\n6.981003 0.000000 0.000000\n0.000000 -0.664589 -12.907783\nSr Al Cl\n2 4 16\ndirect\n0.500000 0.171032 0.750000 Sr\n0.500000 0.828968 0.250000 Sr\n0.683095 0.256559 0.413491 Al\n0.683095 0.743441 0.913491 Al\n0.316905 0.743441 0.586509 Al\n0.316905 0.256559 0.086509 Al\n0.146045 0.008489 0.132572 Cl\n0.735706 0.670680 0.074535 Cl\n0.853954 0.991511 0.867428 Cl\n0.624890 0.829044 0.617283 Cl\n0.230848 0.506324 0.173290 Cl\n0.375110 0.170956 0.382717 Cl\n0.769151 0.493675 0.826710 Cl\n0.230848 0.493675 0.673290 Cl\n0.264294 0.329319 0.925465 Cl\n0.146045 0.991511 0.632572 Cl\n0.624890 0.170956 0.117283 Cl\n0.375110 0.829044 0.882717 Cl\n0.735706 0.329319 0.574535 Cl\n0.769152 0.506324 0.326710 Cl\n0.264294 0.670680 0.425465 Cl\n0.853954 0.008489 0.367428 Cl\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:38:16.841053Z",
"updated_at": "2022-09-04T14:38:16.841076Z",
"structure_string": "Sm6 Ir2 O14\n1.0\n6.548543 -0.018083 0.000000\n-2.345814 6.113991 -0.000000\n0.000000 -0.000000 7.484413\nSm Ir O\n6 2 14\ndirect\n0.525969 0.079508 0.250000 Sm\n0.474032 0.920493 0.750000 Sm\n0.079508 0.525969 0.250000 Sm\n0.920493 0.474032 0.750000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.437019 0.182454 0.539741 O\n0.562981 0.817546 0.039742 O\n0.817546 0.562981 0.039742 O\n0.590764 0.590764 0.750000 O\n0.437019 0.182454 0.960258 O\n0.817546 0.562981 0.460258 O\n0.182454 0.437019 0.960258 O\n0.157705 0.893424 0.250000 O\n0.842295 0.106576 0.750000 O\n0.893424 0.157705 0.250000 O\n0.106576 0.842295 0.750000 O\n0.409236 0.409236 0.250000 O\n0.562981 0.817546 0.460258 O\n0.182454 0.437019 0.539741 O\n",
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"elements": [
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"volume": 299.34144512588483,
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"formula_full": "Sm6 Ir2 O14",
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{
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"created_at": "2022-09-04T14:38:30.188316Z",
"updated_at": "2022-09-04T14:38:30.188352Z",
"structure_string": "Sc2 Si14 Rh6\n1.0\n6.665498 -0.012492 4.307368\n2.338629 6.241782 4.307368\n-0.018057 -0.012492 7.936117\nSc Si Rh\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750000 0.750001 Si\n0.931919 0.148733 0.327676 Si\n0.148732 0.327676 0.931920 Si\n0.327676 0.931919 0.148733 Si\n0.351268 0.568081 0.172325 Si\n0.568081 0.172325 0.351268 Si\n0.172324 0.351268 0.568081 Si\n0.648732 0.431920 0.827676 Si\n0.827676 0.648733 0.431920 Si\n0.672324 0.068081 0.851268 Si\n0.851268 0.672324 0.068081 Si\n0.068081 0.851268 0.672325 Si\n0.250000 0.250000 0.250000 Si\n0.431919 0.827676 0.648733 Si\n0.750000 0.428361 0.071639 Rh\n0.428360 0.071640 0.750000 Rh\n0.928360 0.250000 0.571640 Rh\n0.250000 0.571640 0.928361 Rh\n0.571639 0.928361 0.250000 Rh\n0.071639 0.750000 0.428361 Rh\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sc",
"Si",
"Rh"
],
"chemical_system": "Rh-Sc-Si",
"density": 5.5189589087763125,
"density_atomic": 0.06643916905728037,
"volume": 331.12996914565196,
"volume_molar": 9.064142200225332,
"formula_full": "Sc2 Si14 Rh6",
"formula_reduced": "ScSi7Rh3",
"formula_anonymous": "AB3C7",
"energy_above_hull": 3.604291313636363,
"spacegroup": 167
}
]
}