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{
"id": "jvasp-52105",
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"structure_string": "Na6 Y2 Cl12\n1.0\n0.000000 6.753840 -0.027092\n7.261680 0.000000 0.000000\n0.000000 -6.596164 -10.071224\nNa Y Cl\n6 2 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n0.289840 0.913729 0.257451 Na\n0.710160 0.413729 0.242549 Na\n0.710160 0.086271 0.742549 Na\n0.289840 0.586271 0.757451 Na\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.094893 0.563039 0.241701 Cl\n0.905107 0.063039 0.258298 Cl\n0.612095 0.179730 0.431165 Cl\n0.387905 0.679730 0.068834 Cl\n0.387906 0.820270 0.568834 Cl\n0.247531 0.308292 0.579274 Cl\n0.752469 0.691708 0.420725 Cl\n0.752470 0.808292 0.920725 Cl\n0.247531 0.191708 0.079274 Cl\n0.094893 0.936961 0.741701 Cl\n0.612095 0.320270 0.931165 Cl\n0.905107 0.436961 0.758298 Cl\n",
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{
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"structure_string": "Na6 Y2 Cl12\n1.0\n0.000000 6.753916 -0.026948\n7.261379 0.000000 0.000000\n0.000000 -6.596454 -10.071436\nNa Y Cl\n6 2 12\ndirect\n0.500001 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.289839 0.913732 0.257472 Na\n0.710162 0.413732 0.242529 Na\n0.710162 0.086268 0.742529 Na\n0.289840 0.586268 0.757472 Na\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.094919 0.563039 0.241706 Cl\n0.905083 0.063039 0.258294 Cl\n0.612094 0.179719 0.431183 Cl\n0.387908 0.679720 0.068818 Cl\n0.387908 0.820281 0.568818 Cl\n0.247529 0.308313 0.579282 Cl\n0.752473 0.691688 0.420719 Cl\n0.752473 0.808313 0.920719 Cl\n0.247528 0.191688 0.079282 Cl\n0.094919 0.936962 0.741706 Cl\n0.612094 0.320281 0.931183 Cl\n0.905083 0.436961 0.758295 Cl\n",
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{
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"updated_at": "2022-09-04T14:38:11.455664Z",
"structure_string": "Sc7 C1 Br12\n1.0\n8.060415 -0.001727 -2.555278\n-3.490198 7.265591 -2.555278\n-0.001086 -0.001727 8.455751\nSc C Br\n7 1 12\ndirect\n0.103941 0.299079 0.037673 Sc\n0.299079 0.037673 0.103941 Sc\n0.908790 0.708502 0.976398 Sc\n0.708501 0.976398 0.908791 Sc\n0.976397 0.908791 0.708502 Sc\n0.482957 0.482957 0.482957 Sc\n0.037673 0.103941 0.299079 Sc\n0.000561 0.000561 0.000561 C\n0.389151 0.148131 0.469301 Br\n0.148131 0.469301 0.389152 Br\n0.078431 0.231952 0.691840 Br\n0.776190 0.314173 0.924475 Br\n0.314173 0.924475 0.776190 Br\n0.541041 0.616745 0.844856 Br\n0.616744 0.844857 0.541041 Br\n0.844856 0.541041 0.616744 Br\n0.231951 0.691841 0.078431 Br\n0.691840 0.078431 0.231951 Br\n0.924475 0.776190 0.314173 Br\n0.469301 0.389152 0.148131 Br\n",
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{
"id": "jvasp-117149",
"created_at": "2022-09-04T14:38:50.971593Z",
"updated_at": "2022-09-04T14:38:50.971633Z",
"structure_string": "Li8 Sm7 Ge10\n1.0\n16.898736 0.036256 0.000000\n-15.531100 6.659843 0.000000\n0.000000 0.000000 4.376074\nLi Sm Ge\n8 7 10\ndirect\n0.265923 0.115271 0.500000 Li\n0.734077 0.884729 0.500000 Li\n0.115271 0.265923 0.500000 Li\n0.884729 0.734077 0.500000 Li\n0.454485 0.169689 -0.000000 Li\n0.545516 0.830312 -0.000000 Li\n0.169688 0.454484 -0.000000 Li\n0.830312 0.545516 -0.000000 Li\n0.000000 0.000000 0.000000 Sm\n0.556668 0.443333 -0.000000 Sm\n0.720715 0.279285 0.500000 Sm\n0.443333 0.556667 -0.000000 Sm\n0.838658 0.161343 0.500000 Sm\n0.161342 0.838657 0.500000 Sm\n0.279285 0.720715 0.500000 Sm\n0.311635 0.311635 0.500000 Ge\n0.400291 0.971204 -0.000000 Ge\n0.599709 0.028797 -0.000000 Ge\n0.971204 0.400292 -0.000000 Ge\n0.028796 0.599708 -0.000000 Ge\n0.373743 0.626256 0.500000 Ge\n0.626257 0.373744 0.500000 Ge\n0.093776 0.906223 -0.000000 Ge\n0.906224 0.093777 -0.000000 Ge\n0.688365 0.688365 0.500000 Ge\n",
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{
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"structure_string": "Ca8 Sn2 S12\n1.0\n-0.000578 -6.495785 4.514746\n5.626901 3.247399 4.513375\n-5.624680 3.249346 4.514755\nCa Sn S\n8 2 12\ndirect\n0.750007 0.750001 0.750266 Ca\n0.250010 0.250000 0.250263 Ca\n0.250008 0.636324 0.863937 Ca\n0.636334 0.863677 0.250263 Ca\n0.863683 0.250001 0.636588 Ca\n0.363685 0.136326 0.750262 Ca\n0.136333 0.750000 0.363938 Ca\n0.750010 0.363674 0.136588 Ca\n0.500009 0.499995 0.500271 Sn\n0.000005 0.000003 0.000269 Sn\n0.686904 0.051394 0.935057 S\n0.186903 0.434791 0.551656 S\n0.551402 0.186895 0.435056 S\n0.434800 0.551394 0.187154 S\n0.065219 0.313107 0.948871 S\n0.565216 0.448608 0.813368 S\n0.313118 0.948604 0.065473 S\n0.813116 0.565211 0.448873 S\n0.448613 0.813109 0.565474 S\n0.051401 0.934789 0.687154 S\n0.948618 0.065209 0.313368 S\n0.934799 0.686893 0.051658 S\n",
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{
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"created_at": "2022-09-04T14:38:07.443340Z",
"updated_at": "2022-09-04T14:38:07.443372Z",
"structure_string": "In2 Sn4 Br10\n1.0\n7.453832 0.000000 -3.748111\n-1.884714 7.211621 -3.748111\n-0.024062 -0.031158 9.237887\nIn Sn Br\n2 4 10\ndirect\n0.250000 0.250000 0.500000 In\n0.750000 0.750000 0.500000 In\n0.329250 0.170750 0.000000 Sn\n0.170750 0.670750 0.000000 Sn\n0.670750 0.829250 0.000000 Sn\n0.829250 0.329250 0.000000 Sn\n0.202697 0.702696 0.720823 Br\n0.481874 0.981874 0.279178 Br\n0.797303 0.297303 0.279177 Br\n0.981874 0.797303 0.279178 Br\n0.297304 0.481874 0.279177 Br\n0.018126 0.202696 0.720823 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.518126 0.018126 0.720823 Br\n0.702697 0.518126 0.720823 Br\n",
"nsites": 16,
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{
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"created_at": "2022-09-04T14:36:04.711657Z",
"updated_at": "2022-09-04T14:36:04.711685Z",
"structure_string": "Rb8 Pb4 O12\n1.0\n6.131066 0.000000 0.000000\n0.000000 7.363373 0.000000\n0.000000 0.000000 10.960471\nRb Pb O\n8 4 12\ndirect\n0.766675 0.393675 0.913721 Rb\n0.733326 0.893674 0.086279 Rb\n0.266675 0.106325 0.913721 Rb\n0.266675 0.106325 0.586279 Rb\n0.233325 0.606325 0.413721 Rb\n0.733326 0.893674 0.413721 Rb\n0.233325 0.606325 0.086279 Rb\n0.766675 0.393675 0.586279 Rb\n0.764516 0.345254 0.250000 Pb\n0.235484 0.654745 0.750000 Pb\n0.264516 0.154746 0.250000 Pb\n0.735485 0.845254 0.750000 Pb\n0.504888 0.273624 0.118494 O\n0.004888 0.226376 0.381506 O\n0.154482 0.383662 0.750000 O\n0.495112 0.726376 0.881506 O\n0.995113 0.773624 0.881506 O\n0.004888 0.226376 0.118494 O\n0.845519 0.616337 0.250000 O\n0.495112 0.726376 0.618494 O\n0.345518 0.883662 0.250000 O\n0.654482 0.116338 0.750000 O\n0.504888 0.273624 0.381506 O\n0.995113 0.773624 0.618494 O\n",
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{
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"created_at": "2022-09-04T14:38:03.390395Z",
"updated_at": "2022-09-04T14:38:03.390413Z",
"structure_string": "Na6 Dy2 Cl12\n1.0\n0.000000 6.750266 -0.002178\n7.261327 0.000000 0.000000\n0.000000 -6.560373 -10.091726\nNa Dy Cl\n6 2 12\ndirect\n0.710387 0.913343 0.242904 Na\n0.289614 0.413343 0.257097 Na\n0.289615 0.086657 0.757097 Na\n0.710387 0.586657 0.742904 Na\n0.500001 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Dy\n0.000000 0.500000 0.500000 Dy\n0.246995 0.808446 0.578990 Cl\n0.753007 0.308446 0.921011 Cl\n0.388303 0.320360 0.569034 Cl\n0.611699 0.820360 0.930967 Cl\n0.611698 0.679640 0.430966 Cl\n0.094901 0.062581 0.241680 Cl\n0.094901 0.437419 0.741680 Cl\n0.905101 0.937419 0.758321 Cl\n0.246995 0.691554 0.078990 Cl\n0.905101 0.562581 0.258321 Cl\n0.388303 0.179640 0.069034 Cl\n0.753006 0.191554 0.421010 Cl\n",
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{
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"structure_string": "Nd8 Ge4 O20\n1.0\n0.000000 7.018525 -0.054184\n7.323548 0.000000 0.000000\n0.000000 -2.992224 -9.601836\nNd Ge O\n8 4 20\ndirect\n0.746193 0.118559 0.529001 Nd\n0.753806 0.618560 0.470999 Nd\n0.253807 0.881441 0.470999 Nd\n0.246193 0.381441 0.529001 Nd\n0.926690 0.652808 0.149167 Nd\n0.573309 0.152808 0.850833 Nd\n0.073310 0.347192 0.850833 Nd\n0.426691 0.847193 0.149167 Nd\n0.487957 0.363561 0.206454 Ge\n0.012043 0.863561 0.793546 Ge\n0.987957 0.136439 0.206454 Ge\n0.512042 0.636439 0.793546 Ge\n0.977924 0.857645 0.602020 O\n0.245125 0.035201 0.823822 O\n0.254876 0.535201 0.176178 O\n0.143335 0.921726 0.216965 O\n0.356666 0.421726 0.783035 O\n0.856665 0.078274 0.783035 O\n0.643334 0.578274 0.216965 O\n0.522075 0.357645 0.397980 O\n0.477925 0.642356 0.602020 O\n0.048659 0.617171 0.389697 O\n0.308666 0.107563 0.974170 O\n0.191334 0.607563 0.025831 O\n0.691334 0.892437 0.025830 O\n0.808666 0.392437 0.974169 O\n0.745124 0.464800 0.823822 O\n0.451341 0.117171 0.610303 O\n0.951341 0.382830 0.610303 O\n0.548659 0.882830 0.389697 O\n0.022075 0.142355 0.397980 O\n0.754875 0.964800 0.176178 O\n",
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{
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{
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"created_at": "2022-09-04T14:37:39.863565Z",
"updated_at": "2022-09-04T14:37:39.863585Z",
"structure_string": "Ge4 Cl4 O8 F20\n1.0\n7.481837 -0.000000 -0.000000\n-3.740918 7.406229 0.000000\n-0.000000 0.000000 8.927574\nGe Cl O F\n4 4 8 20\ndirect\n0.770158 0.768879 0.184290 Ge\n0.229843 0.231121 0.684290 Ge\n0.001279 0.231121 0.315709 Ge\n-0.001280 0.768879 0.815709 Ge\n0.611496 0.222992 0.000000 Cl\n0.724457 0.448914 0.500000 Cl\n0.388504 0.777008 0.500000 Cl\n0.275543 0.551086 0.000000 Cl\n0.654504 0.125854 0.886480 O\n0.393152 0.649173 0.876025 O\n0.256022 0.649173 0.123974 O\n0.743979 0.350828 0.623974 O\n0.606848 0.350828 0.376025 O\n0.471350 0.125854 0.113520 O\n0.528650 0.874146 0.613520 O\n0.345496 0.874146 0.386480 O\n0.977887 0.000000 0.250000 F\n0.080273 0.720854 0.633809 F\n0.359419 0.279146 0.866190 F\n0.919728 0.279146 0.133810 F\n0.072216 0.323857 0.749064 F\n0.635782 0.884341 0.118708 F\n0.364219 0.115659 0.618708 F\n0.920056 0.840111 0.000000 F\n0.595297 0.557355 0.097782 F\n0.962058 0.557355 0.902218 F\n0.751440 0.115659 0.381292 F\n0.037942 0.442645 0.402218 F\n0.404703 0.442645 0.597782 F\n0.248560 0.884341 0.881291 F\n0.748359 0.676143 0.750936 F\n0.022113 0.000000 0.750000 F\n0.927784 0.676143 0.249064 F\n0.251641 0.323857 0.250936 F\n0.640581 0.720854 0.366190 F\n0.079944 0.159889 0.500000 F\n",
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"formula_full": "Ge4 Cl4 O8 F20",
"formula_reduced": "GeClO2F5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 0.4926087144444444,
"spacegroup": 20
},
{
"id": "jvasp-26964",
"created_at": "2022-09-04T14:38:35.611607Z",
"updated_at": "2022-09-04T14:38:35.611643Z",
"structure_string": "Nd12 Co6 Sn1\n1.0\n8.135174 -0.000000 -2.876219\n-4.067586 7.045267 -2.876219\n0.000000 0.000000 8.628655\nNd Co Sn\n12 6 1\ndirect\n0.887904 0.694998 0.192905 Nd\n0.112096 0.305002 0.807094 Nd\n0.497907 0.305002 0.192905 Nd\n0.694997 0.192905 0.887903 Nd\n0.192905 0.887904 0.694997 Nd\n0.807094 0.112096 0.305002 Nd\n0.502092 0.694998 0.807094 Nd\n0.807094 0.502093 0.694997 Nd\n0.305002 0.807095 0.112096 Nd\n0.192905 0.497908 0.305002 Nd\n0.694997 0.807095 0.502092 Nd\n0.305002 0.192905 0.497907 Nd\n0.500000 0.388349 0.888349 Co\n0.500000 0.611651 0.111650 Co\n0.388349 0.888350 0.499999 Co\n0.888349 0.500000 0.388349 Co\n0.611650 0.111651 0.500000 Co\n0.111650 0.500000 0.611650 Co\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Nd",
"Co",
"Sn"
],
"chemical_system": "Co-Nd-Sn",
"density": 7.3977254369087415,
"density_atomic": 0.0384190120879478,
"volume": 494.54681334610314,
"volume_molar": 15.67489748620884,
"formula_full": "Nd12 Co6 Sn1",
"formula_reduced": "Nd12Co6Sn",
"formula_anonymous": "AB6C12",
"energy_above_hull": 2.629243952631579,
"spacegroup": 204
}
]
}