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{
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"structure_string": "Dy2 B8 Ir4 Rh4\n1.0\n5.369623 -0.000000 0.000000\n0.000000 5.369623 0.000000\n0.000000 -0.000000 7.476848\nDy B Ir Rh\n2 8 4 4\ndirect\n0.500000 0.000000 0.247104 Dy\n-0.000000 0.500000 0.747104 Dy\n-0.000000 0.831659 0.100629 B\n0.831659 0.000000 0.600629 B\n0.168341 0.000000 0.600629 B\n-0.000000 0.168341 0.100629 B\n0.500000 0.328366 0.901977 B\n0.671633 0.500000 0.401977 B\n0.328366 0.500000 0.401977 B\n0.500000 0.671633 0.901977 B\n0.752038 0.500000 0.104105 Ir\n0.247962 0.500000 0.104105 Ir\n0.500000 0.752038 0.604105 Ir\n0.500000 0.247962 0.604105 Ir\n-0.000000 0.749500 0.394737 Rh\n0.749500 0.000000 0.894737 Rh\n0.250499 0.000000 0.894737 Rh\n-0.000000 0.250499 0.394737 Rh\n",
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{
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"updated_at": "2022-09-04T14:38:42.938310Z",
"structure_string": "Li4 Mn2 Sn2 S8\n1.0\n6.828645 0.000000 0.000000\n-0.000000 5.035991 4.041024\n-0.000000 0.033445 10.240983\nLi Mn Sn S\n4 2 2 8\ndirect\n0.338507 0.165151 0.225840 Li\n0.661492 0.165151 0.725840 Li\n0.833187 0.913454 0.479125 Li\n0.166813 0.913455 0.979125 Li\n0.169762 0.418686 0.475933 Mn\n0.830237 0.418687 0.975932 Mn\n0.669454 0.667216 0.227192 Sn\n0.330545 0.667217 0.727191 Sn\n0.333538 0.539728 0.229344 S\n0.666461 0.539729 0.729343 S\n0.839020 0.293701 0.476576 S\n0.160979 0.293701 0.976575 S\n0.832151 0.789869 0.975747 S\n0.167849 0.789869 0.475748 S\n0.676169 0.047126 0.225341 S\n0.323831 0.047127 0.725340 S\n",
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{
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"updated_at": "2022-09-04T14:38:48.481988Z",
"structure_string": "Rb2 In1 As1 I6\n1.0\n7.362709 0.000000 4.250862\n2.454236 6.941629 4.250862\n-0.000000 0.000000 8.501724\nRb In As I\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 In\n0.000000 0.000000 0.000000 As\n0.759263 0.240737 0.240737 I\n0.240737 0.240737 0.759262 I\n0.240738 0.759263 0.759262 I\n0.240738 0.759263 0.240737 I\n0.759263 0.240737 0.759262 I\n0.759263 0.759263 0.240737 I\n",
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{
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"structure_string": "Ba4 Y2 Cu6 O13\n1.0\n12.201174 -0.016609 2.802072\n10.976355 5.336028 2.690034\n-0.003438 0.015026 5.492106\nBa Y Cu O\n4 2 6 13\ndirect\n0.162742 0.645754 0.837258 Ba\n0.645752 0.162742 0.354247 Ba\n0.837258 0.354247 0.162742 Ba\n0.354247 0.837258 0.645752 Ba\n0.000000 0.500000 -0.000000 Y\n0.499999 0.000000 0.500000 Y\n0.743372 0.256628 0.743372 Cu\n0.256628 0.743373 0.256627 Cu\n0.933364 0.430463 0.569537 Cu\n0.430463 0.933365 0.066634 Cu\n0.066635 0.569537 0.430463 Cu\n0.569536 0.066636 0.933365 Cu\n0.304281 0.848041 0.151958 O\n0.151959 0.695720 0.304280 O\n0.695719 0.151960 0.848041 O\n0.690164 0.690166 0.809835 O\n0.190165 0.190165 0.309835 O\n0.311510 0.311512 0.688489 O\n0.190927 0.190928 0.809073 O\n0.809834 0.809835 0.690165 O\n0.309835 0.309835 0.190165 O\n0.809072 0.809073 0.190927 O\n0.848040 0.304281 0.695719 O\n0.688489 0.688489 0.311511 O\n0.500000 0.500000 0.500000 O\n",
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{
"id": "jvasp-112655",
"created_at": "2022-09-04T14:38:42.979210Z",
"updated_at": "2022-09-04T14:38:42.979241Z",
"structure_string": "Nb4 Cr1 C2 S4\n1.0\n3.302400 0.000000 0.000000\n-0.000000 5.623643 1.226740\n-0.000000 0.015297 8.670317\nNb Cr C S\n4 1 2 4\ndirect\n0.500000 0.623078 0.637670 Nb\n0.000000 0.120447 0.635978 Nb\n0.500000 0.376922 0.362330 Nb\n0.000000 0.879553 0.364022 Nb\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n0.500000 0.772993 0.157339 S\n0.000000 0.274248 0.162543 S\n0.500000 0.227007 0.842661 S\n0.000000 0.725752 0.837457 S\n",
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"formula_full": "Nb4 Cr1 C2 S4",
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{
"id": "jvasp-119659",
"created_at": "2022-09-04T14:38:36.677537Z",
"updated_at": "2022-09-04T14:38:36.677558Z",
"structure_string": "Ga2 Fe2 Ni2 O8\n1.0\n5.110179 0.020743 -2.917813\n-1.700861 4.796337 -2.954694\n-0.000065 -0.020743 5.884519\nGa Fe Ni O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000001 Ga\n-0.000000 0.500001 0.500001 Ga\n0.118963 0.868964 0.250001 Fe\n0.881037 0.131037 0.750001 Fe\n0.500000 0.500000 0.500001 Ni\n0.500000 -0.000000 0.000000 Ni\n0.257197 0.738731 0.981534 O\n0.257197 0.275666 0.518468 O\n0.254509 0.741165 0.513346 O\n0.727819 0.741165 0.986656 O\n0.742803 0.261270 0.018468 O\n0.742802 0.724335 0.481534 O\n0.745491 0.258835 0.486655 O\n0.272181 0.258835 0.013345 O\n",
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{
"id": "jvasp-122006",
"created_at": "2022-09-04T14:38:54.350610Z",
"updated_at": "2022-09-04T14:38:54.350635Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n5.417425 -0.019368 1.573325\n2.462750 4.825321 1.573325\n0.043035 0.026246 4.957196\nLi Mn Co O\n5 1 2 8\ndirect\n0.746570 0.746570 0.502219 Li\n0.268151 0.731849 0.499999 Li\n0.731849 0.268151 0.499999 Li\n0.253430 0.253430 0.497780 Li\n0.500000 0.500000 -0.000001 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.638913 0.638913 0.221655 O\n0.113349 0.638792 0.227930 O\n0.638792 0.113348 0.227931 O\n0.129614 0.129614 0.220618 O\n0.870386 0.870386 0.779381 O\n0.361208 0.886652 0.772068 O\n0.886651 0.361208 0.772068 O\n0.361087 0.361087 0.778344 O\n",
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{
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"created_at": "2022-09-04T14:38:36.738383Z",
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"structure_string": "Ca12 Si12 Ag8 O48\n1.0\n10.131343 -0.000000 -3.581971\n-5.065671 8.774001 -3.581971\n0.000000 0.000000 10.745912\nCa Si Ag O\n12 12 8 48\ndirect\n0.375000 0.750000 0.125000 Ca\n0.250000 0.375000 0.125000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.750000 0.625000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.250000 0.375000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.625000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.125000 0.875000 Si\n0.875000 0.125000 0.750000 Si\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.500000 -0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n-0.000000 -0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.983880 0.703068 0.106691 O\n0.877189 0.393310 0.096378 O\n0.780811 0.403622 0.796931 O\n0.780811 0.877189 0.983880 O\n0.403622 0.796931 0.780811 O\n0.393309 0.796931 0.516120 O\n0.796931 0.780811 0.403622 O\n0.719188 0.703068 0.096378 O\n0.703068 0.106690 0.983880 O\n0.622810 0.719188 0.516120 O\n0.096378 0.877189 0.393310 O\n0.719188 0.516120 0.622810 O\n0.393309 0.096378 0.877189 O\n0.106690 0.983880 0.703068 O\n0.622810 0.403622 0.106691 O\n0.516120 0.393310 0.796931 O\n0.877189 0.983880 0.780811 O\n0.403622 0.106690 0.622810 O\n0.796931 0.516120 0.393310 O\n0.983880 0.780811 0.877189 O\n0.096378 0.719188 0.703068 O\n0.516120 0.622810 0.719188 O\n0.280811 0.296931 0.903622 O\n0.203068 0.219188 0.596378 O\n0.377189 0.280811 0.483880 O\n0.280811 0.483880 0.377190 O\n0.016120 0.296931 0.893309 O\n0.122810 0.606690 0.903622 O\n0.219188 0.596378 0.203069 O\n0.219188 0.122810 0.016120 O\n0.596378 0.203068 0.219188 O\n0.606690 0.203068 0.483880 O\n0.703068 0.096378 0.719188 O\n0.893309 0.377189 0.596378 O\n0.296931 0.903622 0.280812 O\n0.903622 0.280811 0.296931 O\n0.016120 0.219188 0.122810 O\n0.203068 0.483880 0.606690 O\n0.596378 0.893309 0.377190 O\n0.122810 0.016120 0.219188 O\n0.483880 0.606690 0.203069 O\n0.377189 0.596378 0.893309 O\n0.893309 0.016120 0.296931 O\n0.606690 0.903622 0.122811 O\n0.106690 0.622810 0.403622 O\n0.903622 0.122810 0.606690 O\n0.296931 0.893309 0.016120 O\n0.483880 0.377189 0.280812 O\n",
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],
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"formula_full": "Ca12 Si12 Ag8 O48",
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{
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"created_at": "2022-09-04T14:38:39.350875Z",
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"structure_string": "Rb2 Li1 Pr1 Br6\n1.0\n6.790114 -0.000000 3.920275\n2.263372 6.401781 3.920275\n-0.000000 -0.000000 7.840548\nRb Li Pr Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.740696 0.259304 0.259304 Br\n0.259304 0.259304 0.740696 Br\n0.259304 0.740696 0.740696 Br\n0.259304 0.740696 0.259304 Br\n0.740696 0.259304 0.740696 Br\n0.740695 0.740696 0.259304 Br\n",
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{
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"created_at": "2022-09-04T14:38:47.727515Z",
"updated_at": "2022-09-04T14:38:47.727547Z",
"structure_string": "Li6 Ni4 O2 F10\n1.0\n9.004689 -0.002168 3.375038\n7.745048 4.587331 1.677763\n0.003062 -0.011155 5.052802\nLi Ni O F\n6 4 2 10\ndirect\n0.571477 0.571478 0.928522 Li\n0.165977 0.165979 0.834022 Li\n0.928523 0.928522 0.571477 Li\n0.500000 0.500000 0.500000 Li\n0.834023 0.834022 0.165977 Li\n0.250000 0.250000 0.250000 Li\n0.672880 0.672880 0.327119 Ni\n0.000000 0.000000 0.000000 Ni\n0.327120 0.327120 0.672880 Ni\n0.750000 0.750000 0.749999 Ni\n0.510253 0.989747 0.510252 O\n0.989747 0.510253 0.989747 O\n0.354477 0.811635 0.678853 F\n0.920001 0.415433 0.582177 F\n0.415434 0.920000 0.082388 F\n0.678853 0.155035 0.354477 F\n0.242694 0.757307 0.242693 F\n0.811635 0.354477 0.155035 F\n0.155034 0.678854 0.811634 F\n0.757306 0.242694 0.757307 F\n0.582177 0.082389 0.920001 F\n0.082389 0.582178 0.415433 F\n",
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"created_at": "2022-09-04T14:38:39.236579Z",
"updated_at": "2022-09-04T14:38:39.236601Z",
"structure_string": "Rb2 Nd1 Cu1 Br6\n1.0\n6.752430 -0.000000 3.898517\n2.250810 6.366252 3.898517\n-0.000000 -0.000000 7.797035\nRb Nd Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cu\n0.759572 0.240428 0.240429 Br\n0.240429 0.240428 0.759571 Br\n0.240429 0.759571 0.759571 Br\n0.240429 0.759571 0.240429 Br\n0.759572 0.240428 0.759571 Br\n0.759572 0.759571 0.240429 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Nd",
"Cu",
"Br"
],
"chemical_system": "Br-Cu-Nd-Rb",
"density": 4.2514560086490505,
"density_atomic": 0.029835038317278018,
"volume": 335.17637529591565,
"volume_molar": 20.18479311458591,
"formula_full": "Rb2 Nd1 Cu1 Br6",
"formula_reduced": "Rb2NdCuBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}