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{
"id": "jvasp-98982",
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"structure_string": "Ba8 Zn4 O12\n1.0\n5.863206 -0.000000 0.361740\n2.931604 5.755350 0.180870\n-0.024339 0.000000 12.717259\nBa Zn O\n8 4 12\ndirect\n0.862681 0.791962 0.424994 Ba\n0.137319 0.208037 0.575006 Ba\n0.654642 0.208037 0.924994 Ba\n0.562351 0.410365 0.347471 Ba\n0.972716 0.589635 0.847471 Ba\n0.437649 0.589635 0.652530 Ba\n0.027284 0.410365 0.152530 Ba\n0.345358 0.791962 0.075006 Ba\n0.726191 0.004125 0.163621 Zn\n0.273809 0.995875 0.836379 Zn\n0.269685 0.004125 0.336379 Zn\n0.730315 0.995875 0.663621 Zn\n0.131881 0.197285 0.965342 O\n0.856408 0.657179 0.633149 O\n0.486413 0.657179 0.866851 O\n0.143592 0.342821 0.366851 O\n0.404546 0.190910 0.750000 O\n0.996289 0.007424 0.250000 O\n0.003711 0.992576 0.750000 O\n0.329164 0.802715 0.465342 O\n0.868119 0.802715 0.034658 O\n0.670836 0.197285 0.534658 O\n0.513587 0.342821 0.133149 O\n0.595454 0.809090 0.250000 O\n",
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{
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{
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"updated_at": "2022-09-04T14:36:03.888246Z",
"structure_string": "Tl1 Mo6 O17\n1.0\n5.563990 -0.000000 0.000000\n-2.781995 4.818556 -0.000000\n0.000000 -0.000000 13.984039\nTl Mo O\n1 6 17\ndirect\n0.000000 0.000000 0.500000 Tl\n0.666667 0.333334 0.638325 Mo\n0.333334 0.666666 0.361675 Mo\n0.666667 0.333334 0.069916 Mo\n0.000000 0.000000 0.215380 Mo\n0.000000 0.000000 0.784620 Mo\n0.333334 0.666666 0.930085 Mo\n0.841214 0.158787 0.680482 O\n0.672413 0.836207 0.845411 O\n0.163794 0.327588 0.845411 O\n0.163795 0.836207 0.845411 O\n0.327587 0.163793 0.154589 O\n0.500001 0.500000 0.000000 O\n0.682428 0.841213 0.319518 O\n0.158786 0.317572 0.319518 O\n0.158787 0.841213 0.319518 O\n0.836206 0.672412 0.154589 O\n0.836205 0.163793 0.154589 O\n0.333334 0.666666 0.486022 O\n0.666667 0.333334 0.513978 O\n0.500000 0.000000 0.000000 O\n1.000000 0.500000 0.000000 O\n0.317573 0.158787 0.680482 O\n0.841214 0.682428 0.680482 O\n",
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{
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"created_at": "2022-09-04T14:35:49.435870Z",
"updated_at": "2022-09-04T14:35:49.435898Z",
"structure_string": "Sr8 Li4 In4 Ge8\n1.0\n4.631964 -0.000000 0.000000\n0.000000 7.495424 0.000000\n0.000000 0.000000 17.498538\nSr Li In Ge\n8 4 4 8\ndirect\n0.250000 0.843961 0.439374 Sr\n0.250000 0.343962 0.060626 Sr\n0.749999 0.656038 0.939374 Sr\n0.749999 0.002476 0.777983 Sr\n0.749999 0.502475 0.722017 Sr\n0.749999 0.156038 0.560627 Sr\n0.250000 -0.002476 0.222017 Sr\n0.250000 0.497524 0.277983 Sr\n0.749999 0.514616 0.432322 Li\n0.250000 0.985383 0.932322 Li\n0.250000 0.485384 0.567678 Li\n0.749999 0.014616 0.067678 Li\n0.749999 0.667195 0.152986 In\n0.250000 0.332805 0.847014 In\n0.749999 0.167195 0.347014 In\n0.250000 0.832805 0.652986 In\n0.250000 0.280703 0.435886 Ge\n0.749999 0.719297 0.564114 Ge\n0.749999 0.283418 0.185234 Ge\n0.250000 0.716581 0.814767 Ge\n0.250000 0.216582 0.685234 Ge\n0.250000 0.780702 0.064114 Ge\n0.749999 0.783418 0.314767 Ge\n0.749999 0.219297 0.935886 Ge\n",
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{
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"created_at": "2022-09-04T14:35:56.628150Z",
"updated_at": "2022-09-04T14:35:56.628175Z",
"structure_string": "Mn3 Cr2 Sb3 O16\n1.0\n6.050181 0.027054 0.038028\n-3.001662 5.199077 -0.000013\n0.055950 0.032304 8.835247\nMn Cr Sb O\n3 2 3 16\ndirect\n0.660847 0.830431 0.214491 Mn\n0.826798 0.661613 0.708986 Mn\n0.826795 0.165198 0.708987 Mn\n0.342179 0.671098 0.497254 Cr\n0.684248 0.342133 0.981261 Cr\n0.163325 0.830491 0.209588 Sb\n0.163324 0.332850 0.209589 Sb\n0.328339 0.164176 0.708442 Sb\n0.831357 0.668223 0.104204 O\n0.676308 0.338162 0.597647 O\n0.537343 0.049742 0.840884 O\n0.537346 0.487616 0.840882 O\n0.669986 0.835002 0.601273 O\n0.336064 0.168046 0.093739 O\n0.477917 0.526405 0.339470 O\n0.012206 0.006106 0.329801 O\n0.160521 0.336068 0.601694 O\n0.982437 0.991225 0.815152 O\n0.950610 0.475314 0.831954 O\n0.317511 0.658768 0.084196 O\n0.044736 0.522372 0.350871 O\n0.160523 0.824469 0.601695 O\n0.477921 0.951533 0.339467 O\n0.831356 0.163152 0.104205 O\n",
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{
"id": "jvasp-88690",
"created_at": "2022-09-04T14:35:52.811404Z",
"updated_at": "2022-09-04T14:35:52.811429Z",
"structure_string": "Sb4 Cl12 F8\n1.0\n6.528304 -0.000000 2.624140\n3.264153 9.094344 1.312071\n-0.127680 0.000000 9.750231\nSb Cl F\n4 12 8\ndirect\n0.212368 0.820961 0.726824 Sb\n0.939192 0.273176 0.820961 Sb\n0.760153 0.179039 0.273176 Sb\n0.033331 0.726824 0.179039 Sb\n0.675317 0.100043 0.515622 Cl\n0.503089 0.846122 0.769137 Cl\n0.118348 0.153878 0.230863 Cl\n0.272226 0.230863 0.846122 Cl\n0.775359 0.515622 0.899957 Cl\n0.190940 0.484378 0.100043 Cl\n0.346825 0.567216 0.695113 Cl\n0.914041 0.695113 0.432784 Cl\n0.349211 0.769136 0.153878 Cl\n0.609155 0.432783 0.304887 Cl\n0.041939 0.304887 0.567216 Cl\n0.290981 0.899957 0.484378 Cl\n0.673574 0.250258 0.836759 F\n0.886492 0.956880 0.203726 F\n0.760592 0.749741 0.163241 F\n0.510334 0.163241 0.250259 F\n0.923832 0.836759 0.749742 F\n0.090218 0.796274 0.956881 F\n0.843372 0.203726 0.043120 F\n0.047099 0.043119 0.796274 F\n",
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{
"id": "jvasp-63406",
"created_at": "2022-09-04T14:35:47.924168Z",
"updated_at": "2022-09-04T14:35:47.924199Z",
"structure_string": "Li12 B4 N8\n1.0\n-3.284360 3.284360 5.141010\n3.284360 -3.284360 5.141010\n3.284360 3.284360 -5.141010\nLi B N\n12 4 8\ndirect\n0.476104 0.523896 0.500000 Li\n0.273896 0.726104 0.000000 Li\n0.726104 0.273896 0.000000 Li\n0.023896 0.523896 0.047793 Li\n0.124638 0.124638 0.000000 Li\n0.874638 0.374638 0.500000 Li\n0.625362 0.125362 0.500000 Li\n0.875362 0.875362 0.000000 Li\n0.273896 0.273896 0.547793 Li\n0.726104 0.726104 0.452207 Li\n0.023896 0.976104 0.500000 Li\n0.476104 0.976104 0.952207 Li\n0.353739 0.353739 0.000000 B\n0.646261 0.646261 0.000000 B\n0.396261 0.896261 0.500000 B\n0.103739 0.603739 0.500000 B\n0.553748 0.349348 0.204400 N\n0.144948 0.349348 0.795600 N\n0.099348 0.394948 0.295600 N\n0.099348 0.803748 0.704400 N\n0.605052 0.900652 0.704400 N\n0.196252 0.900652 0.295600 N\n0.650652 0.855052 0.204400 N\n0.650652 0.446252 0.795600 N\n",
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"created_at": "2022-09-04T14:36:02.034275Z",
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"structure_string": "Si8 O16\n1.0\n6.677961 -0.560825 0.000000\n-1.079132 6.614013 -0.000000\n-0.000000 0.000000 9.183742\nSi O\n8 16\ndirect\n0.680680 0.927810 0.415382 Si\n0.927811 0.680679 0.915382 Si\n0.319320 0.072189 0.915382 Si\n0.680680 0.927810 0.084618 Si\n0.319320 0.072189 0.584618 Si\n0.072189 0.319320 0.415382 Si\n0.927811 0.680679 0.584618 Si\n0.072189 0.319320 0.084618 Si\n0.500000 -0.000000 0.000000 O\n0.606996 0.859733 0.250000 O\n0.140266 0.393004 0.250000 O\n0.883546 0.116453 0.410641 O\n0.733556 0.733556 0.000000 O\n0.116454 0.883545 0.910641 O\n0.266444 0.266443 0.500000 O\n0.733556 0.733556 0.500000 O\n0.859734 0.606995 0.750000 O\n0.393004 0.140266 0.750000 O\n0.500000 -0.000000 0.500000 O\n0.883546 0.116453 0.089359 O\n0.116454 0.883545 0.589359 O\n0.266444 0.266443 0.000000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:36:01.388575Z",
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"structure_string": "Si8 Sb8 Pt8\n1.0\n6.415064 0.000000 0.000000\n-0.000000 6.430901 0.000000\n0.000000 0.000000 11.684886\nSi Sb Pt\n8 8 8\ndirect\n0.855457 0.266172 0.426461 Si\n0.355457 0.233827 0.573539 Si\n0.144543 0.766172 0.073539 Si\n0.644542 0.733827 0.926462 Si\n0.144543 0.733827 0.573539 Si\n0.644542 0.766172 0.426461 Si\n0.855457 0.233827 0.926462 Si\n0.355457 0.266172 0.073539 Si\n0.617766 0.007474 0.173263 Sb\n0.117766 0.492526 0.826737 Sb\n0.382233 0.507474 0.326737 Sb\n0.882233 0.992526 0.673263 Sb\n0.382233 0.992526 0.826737 Sb\n0.882233 0.507474 0.173263 Sb\n0.617766 0.492526 0.673263 Sb\n0.117766 0.007474 0.326737 Sb\n0.512885 0.119922 0.393655 Pt\n0.012886 0.380078 0.606345 Pt\n0.487114 0.619922 0.106345 Pt\n0.987114 0.880078 0.893655 Pt\n0.487114 0.880078 0.606345 Pt\n0.987114 0.619922 0.393655 Pt\n0.512885 0.380078 0.893655 Pt\n0.012886 0.119922 0.106345 Pt\n",
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{
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{
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"structure_string": "Co8 O8 F8\n1.0\n4.452328 -0.007615 -0.000304\n-0.007615 4.452328 -0.000304\n-0.000935 -0.000935 11.855672\nCo O F\n8 8 8\ndirect\n0.975848 0.960750 -0.001199 Co\n0.039252 0.024153 0.251200 Co\n0.983406 0.964365 0.501427 Co\n0.035635 0.016594 0.748574 Co\n0.539210 0.460791 0.125000 Co\n0.473504 0.526496 0.625000 Co\n0.479620 0.529536 0.376742 Co\n0.470465 0.520380 0.873259 Co\n0.827973 0.172028 0.125000 O\n0.676012 0.691044 0.501815 O\n0.688549 0.670583 -0.001815 O\n0.308956 0.323988 0.748186 O\n0.329419 0.311453 0.251816 O\n0.185763 0.810700 0.871958 O\n0.189300 0.814238 0.378042 O\n0.187069 0.812931 0.625000 O\n0.231020 0.768981 0.125000 F\n0.289172 0.267759 0.998211 F\n0.272709 0.289922 0.501606 F\n0.732242 0.710829 0.251790 F\n0.710079 0.727292 0.748394 F\n0.794176 0.205824 0.625000 F\n0.785764 0.205134 0.381820 F\n0.794867 0.214236 0.868180 F\n",
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{
"id": "jvasp-49896",
"created_at": "2022-09-04T14:35:53.329940Z",
"updated_at": "2022-09-04T14:35:53.329968Z",
"structure_string": "Na4 Ti8 O12\n1.0\n2.566163 -4.444725 0.000000\n2.566163 4.444725 -0.000000\n-0.000000 0.000000 10.452792\nNa Ti O\n4 8 12\ndirect\n0.666667 0.333332 0.999980 Na\n0.333332 0.666667 0.999980 Na\n0.333332 0.666667 0.499988 Na\n0.666667 0.333332 0.499988 Na\n0.662842 0.662842 0.249996 Ti\n-0.000000 0.337158 0.249996 Ti\n0.000000 0.000000 0.500055 Ti\n-0.000001 0.662837 0.749988 Ti\n0.662837 -0.000001 0.749988 Ti\n0.337162 0.337162 0.749988 Ti\n0.337158 -0.000000 0.249996 Ti\n0.000000 0.000000 0.000068 Ti\n-0.000001 0.684551 0.127151 O\n0.315444 -0.000000 0.627136 O\n0.315360 -0.000000 0.872844 O\n0.684551 -0.000001 0.127151 O\n0.684621 -0.000001 0.372858 O\n0.315449 0.315449 0.127151 O\n0.315378 0.315378 0.372858 O\n0.684555 0.684555 0.627136 O\n0.684640 0.684640 0.872844 O\n-0.000000 0.315444 0.627136 O\n-0.000000 0.315360 0.872844 O\n-0.000001 0.684621 0.372858 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 4.644195372426393,
"density_atomic": 0.10065139602227294,
"volume": 238.44676724294106,
"volume_molar": 5.983166650433117,
"formula_full": "Na4 Ti8 O12",
"formula_reduced": "NaTi2O3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.178424361111111,
"spacegroup": 193
}
]
}