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{
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{
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{
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"created_at": "2022-09-04T14:37:00.391929Z",
"updated_at": "2022-09-04T14:37:00.391944Z",
"structure_string": "Ca6 Ti4 O14\n1.0\n5.235673 -0.000000 -1.453238\n0.000000 5.493820 0.000000\n-0.015037 0.000000 10.103895\nCa Ti O\n6 4 14\ndirect\n0.445470 0.041165 0.375446 Ca\n0.554529 0.541165 0.624553 Ca\n0.070023 0.041165 0.624553 Ca\n0.929976 0.541165 0.375446 Ca\n0.745351 0.459186 -0.000000 Ca\n0.254648 0.959186 -0.000000 Ca\n0.150624 0.506388 0.800564 Ti\n0.649938 0.006388 0.800564 Ti\n0.350060 0.506388 0.199435 Ti\n0.849375 0.006388 0.199435 Ti\n0.119002 0.476918 0.604165 O\n0.880997 0.976918 0.395834 O\n0.928335 0.787278 0.774211 O\n0.514836 0.476918 0.395834 O\n0.485162 0.976918 0.604165 O\n0.623836 0.705411 0.167156 O\n0.376162 0.205411 0.832843 O\n0.543319 0.205411 0.167156 O\n0.456680 0.705411 0.832843 O\n0.154125 0.787278 0.225788 O\n0.845874 0.287278 0.774211 O\n0.071663 0.287278 0.225788 O\n0.824778 0.014892 -0.000000 O\n0.175221 0.514892 -0.000000 O\n",
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{
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"structure_string": "Dy8 Br16\n1.0\n6.635516 0.000000 0.000000\n-0.000000 7.608340 0.000000\n0.000000 0.000000 12.858474\nDy Br\n8 16\ndirect\n0.675066 0.048662 0.096308 Dy\n0.175066 0.951338 0.403692 Dy\n0.824935 0.548661 0.903692 Dy\n0.324934 0.451338 0.596307 Dy\n0.324934 0.951338 0.903692 Dy\n0.824935 0.048662 0.596307 Dy\n0.175066 0.451338 0.096308 Dy\n0.675066 0.548661 0.403692 Dy\n0.702975 0.380899 0.704889 Br\n0.202975 0.619101 0.795110 Br\n0.202975 0.119101 0.704889 Br\n0.702975 0.880899 0.795110 Br\n0.297025 0.619101 0.295111 Br\n0.797026 0.380899 0.204889 Br\n0.019497 0.296233 0.453598 Br\n0.980503 0.703767 0.546402 Br\n0.480503 0.796233 0.546402 Br\n0.980503 0.203767 0.953597 Br\n0.297025 0.119101 0.204889 Br\n0.480503 0.296233 0.953597 Br\n0.519498 0.203767 0.453598 Br\n0.019497 0.796233 0.046402 Br\n0.519498 0.703767 0.046402 Br\n0.797026 0.880899 0.295111 Br\n",
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{
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"structure_string": "Sn2 B8 O14\n1.0\n4.257455 0.000000 0.000000\n0.000000 4.469997 0.000000\n0.000000 0.000000 10.917129\nSn B O\n2 8 14\ndirect\n0.594967 0.825715 0.500000 Sn\n0.094967 0.174285 0.000000 Sn\n0.556228 0.672509 0.122189 B\n0.028089 0.823617 0.751150 B\n0.528089 0.176383 0.748850 B\n0.056227 0.327492 0.377811 B\n0.056227 0.327492 0.622189 B\n0.556228 0.672509 0.877811 B\n0.028089 0.823617 0.248850 B\n0.528089 0.176383 0.251150 B\n0.387368 0.271494 0.362487 O\n0.887369 0.728507 0.137513 O\n0.478139 0.359199 0.856695 O\n0.978139 0.640801 0.643306 O\n0.978139 0.640801 0.356695 O\n0.478139 0.359199 0.143305 O\n0.447862 0.768111 0.000000 O\n0.882145 0.129165 0.719370 O\n0.882145 0.129165 0.280630 O\n0.382145 0.870835 0.219370 O\n0.387368 0.271494 0.637513 O\n0.947862 0.231890 0.500000 O\n0.382145 0.870835 0.780630 O\n0.887369 0.728507 0.862487 O\n",
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{
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"created_at": "2022-09-04T14:36:44.328092Z",
"updated_at": "2022-09-04T14:36:44.328115Z",
"structure_string": "V6 O6 F12\n1.0\n2.535975 -4.392436 0.000000\n2.535974 4.392437 -0.000000\n0.000000 -0.000000 13.157726\nV O F\n6 6 12\ndirect\n0.688179 0.960426 0.499017 V\n0.658476 0.015220 -0.001534 V\n0.039573 0.727752 0.832350 V\n0.356743 0.341525 0.665134 V\n0.984781 0.643257 0.331801 V\n0.272247 0.311820 0.165683 V\n0.916598 0.910010 0.416407 O\n0.089990 0.006588 0.749740 O\n0.993413 0.083403 0.083073 O\n0.066028 0.404650 0.250504 O\n0.338621 0.933971 0.917172 O\n0.595350 0.661378 0.583838 O\n0.730754 0.731553 0.915610 F\n0.687930 0.401602 0.751376 F\n0.284335 0.607920 0.753205 F\n0.323584 0.715664 0.419872 F\n0.598399 0.286328 0.084709 F\n0.404628 0.061511 0.582083 F\n0.656883 0.595372 0.248750 F\n0.938490 0.343117 0.915416 F\n0.268447 -0.000799 0.248942 F\n0.713673 0.312071 0.418043 F\n0.392080 0.676415 0.086538 F\n0.000799 0.269246 0.582277 F\n",
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{
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"structure_string": "Cr2 Sn2 P4 O16\n1.0\n0.000000 4.883401 0.029023\n6.002631 0.000000 0.000000\n0.000000 -0.184910 -9.898561\nCr Sn P O\n2 2 4 16\ndirect\n0.588911 0.250000 0.222085 Cr\n0.411089 0.750000 0.777915 Cr\n0.081450 0.750000 0.277313 Sn\n0.918550 0.250000 0.722687 Sn\n0.622810 0.750000 0.080724 P\n0.155982 0.250000 0.408589 P\n0.844018 0.750000 0.591412 P\n0.377190 0.250000 0.919276 P\n0.232110 0.047289 0.842980 O\n0.232110 0.452711 0.842980 O\n0.692755 0.549565 0.662365 O\n0.692755 0.950435 0.662365 O\n0.150597 0.750000 0.622988 O\n0.211274 0.250000 0.561236 O\n0.788726 0.750000 0.438764 O\n0.767890 0.547289 0.157020 O\n0.307245 0.450435 0.337635 O\n0.307245 0.049565 0.337635 O\n0.687122 0.250000 0.898214 O\n0.767890 0.952711 0.157020 O\n0.312878 0.750000 0.101786 O\n0.323461 0.250000 0.070196 O\n0.849403 0.250000 0.377012 O\n0.676539 0.750000 0.929804 O\n",
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"structure_string": "K6 B6 O12\n1.0\n7.271538 -0.058638 -2.767291\n-3.996477 6.075104 -2.767291\n-0.031920 -0.058638 7.780241\nK B O\n6 6 12\ndirect\n0.810728 0.249999 0.689271 K\n0.249999 0.689271 0.810728 K\n0.189271 0.749999 0.310728 K\n0.310728 0.189271 0.750000 K\n0.750000 0.310728 0.189271 K\n0.689271 0.810728 0.250000 K\n0.250000 0.363425 0.136575 B\n0.749999 0.636574 0.863424 B\n0.636574 0.863424 0.749999 B\n0.863424 0.749999 0.636575 B\n0.136575 0.250000 0.363425 B\n0.363425 0.136575 0.250000 B\n0.141791 0.358208 0.250000 O\n0.749999 0.533610 0.966389 O\n0.533610 0.966389 0.749999 O\n0.966389 0.749999 0.533610 O\n0.250000 0.466389 0.033610 O\n0.466390 0.033610 0.250000 O\n0.033610 0.250000 0.466389 O\n0.641791 0.749999 0.858208 O\n0.250000 0.141791 0.358208 O\n0.749999 0.858208 0.641791 O\n0.358208 0.250000 0.141791 O\n0.858208 0.641791 0.750000 O\n",
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{
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"structure_string": "Mn8 Co8 Sb8\n1.0\n7.091612 -0.000000 4.094344\n2.363871 6.686036 4.094344\n-0.000000 -0.000000 8.188689\nMn Co Sb\n8 8 8\ndirect\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.500000 -0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.120970 0.637090 0.120970 Co\n0.120970 0.120970 0.637090 Co\n0.637090 0.120970 0.120970 Co\n0.879029 0.879030 0.879029 Co\n0.120970 0.120970 0.120970 Co\n0.879029 0.879030 0.362909 Co\n0.362910 0.879030 0.879029 Co\n0.879030 0.362910 0.879029 Co\n0.750000 0.750000 0.749999 Sb\n0.732197 0.267802 0.732197 Sb\n0.732197 0.267802 0.267802 Sb\n0.267802 0.267802 0.732198 Sb\n0.732197 0.732198 0.267802 Sb\n0.267802 0.732198 0.732197 Sb\n0.267802 0.732198 0.267802 Sb\n0.250000 0.250000 0.250000 Sb\n",
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{
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"updated_at": "2022-09-04T14:36:54.539422Z",
"structure_string": "Li8 Ag4 F12\n1.0\n5.324380 0.000000 0.000000\n-0.000000 5.444318 0.000000\n0.000000 0.000000 9.112792\nLi Ag F\n8 4 12\ndirect\n0.965506 0.000216 0.838945 Li\n0.965506 0.499785 0.838945 Li\n0.465506 0.500216 0.661055 Li\n0.465506 0.999785 0.661055 Li\n0.534494 0.000216 0.338945 Li\n0.534494 0.499785 0.338945 Li\n0.034494 0.500216 0.161055 Li\n0.034494 0.999785 0.161055 Li\n0.004279 0.250000 0.498477 Ag\n0.504279 0.750000 0.001523 Ag\n0.495721 0.250000 0.998477 Ag\n0.995721 0.750000 0.501523 Ag\n0.335482 0.750000 0.218791 F\n-0.000395 0.750000 0.000125 F\n0.664518 0.250000 0.781209 F\n0.664523 0.750000 0.781490 F\n0.164523 0.250000 0.718509 F\n0.164518 0.750000 0.718791 F\n0.499606 0.250000 0.499875 F\n0.500395 0.750000 0.500125 F\n0.835482 0.250000 0.281209 F\n0.835477 0.750000 0.281490 F\n0.335477 0.250000 0.218510 F\n0.000395 0.250000 -0.000125 F\n",
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{
"id": "jvasp-21559",
"created_at": "2022-09-04T14:36:53.644680Z",
"updated_at": "2022-09-04T14:36:53.644691Z",
"structure_string": "Sr4 S4 O16\n1.0\n5.373796 -0.000000 0.000000\n-0.000000 6.892110 0.000000\n0.000000 0.000000 8.367036\nSr S O\n4 4 16\ndirect\n0.250000 0.342473 0.683268 Sr\n0.750001 0.657527 0.316732 Sr\n0.750001 0.842473 0.816733 Sr\n0.250000 0.157527 0.183268 Sr\n0.750001 0.316125 0.937330 S\n0.250000 0.683875 0.062671 S\n0.250000 0.816125 0.562671 S\n0.750001 0.183875 0.437329 S\n0.250000 0.958044 0.695602 O\n0.750001 0.041956 0.304398 O\n0.750001 0.410319 0.094521 O\n0.250000 0.589681 0.905479 O\n0.250000 0.910319 0.405479 O\n0.750001 0.089681 0.594521 O\n0.974937 0.310413 0.422279 O\n0.025064 0.689587 0.577721 O\n0.025064 0.810413 0.077721 O\n0.525064 0.189587 0.922280 O\n0.250000 0.541956 0.195602 O\n0.525064 0.310413 0.422279 O\n0.974937 0.189587 0.922280 O\n0.474936 0.810413 0.077721 O\n0.474936 0.689587 0.577721 O\n0.750001 0.458044 0.804399 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sr",
"S",
"O"
],
"chemical_system": "O-S-Sr",
"density": 3.937060543232387,
"density_atomic": 0.07744729042439841,
"volume": 309.88818160692193,
"volume_molar": 7.775792706238862,
"formula_full": "Sr4 S4 O16",
"formula_reduced": "SrSO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.6354233850000006,
"spacegroup": 62
}
]
}