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{
"id": "jvasp-20343",
"created_at": "2022-09-04T14:38:29.735093Z",
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"structure_string": "La6 Te8\n1.0\n7.902944 0.000000 -2.794113\n-3.951472 6.844150 -2.794113\n-0.000000 -0.000000 8.382337\nLa Te\n6 8\ndirect\n0.750000 0.875000 0.125001 La\n0.625000 0.375000 0.250000 La\n0.875000 0.125000 0.750000 La\n0.125000 0.750000 0.875001 La\n0.375000 0.250000 0.625000 La\n0.250000 0.625000 0.375000 La\n0.651495 0.651495 0.651496 Te\n0.348504 0.500000 0.000000 Te\n0.500000 -0.000000 0.348505 Te\n0.000000 0.348505 0.500000 Te\n0.500000 0.000000 0.848505 Te\n0.000000 0.848505 0.500001 Te\n0.151495 0.151495 0.151496 Te\n0.848504 0.500000 0.000000 Te\n",
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{
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"updated_at": "2022-09-04T14:38:35.297327Z",
"structure_string": "Ca4 Sn4 S12\n1.0\n6.648226 -0.000000 0.000000\n-0.000000 7.093764 0.000000\n0.000000 0.000000 9.618045\nCa Sn S\n4 4 12\ndirect\n0.463769 0.403988 0.750000 Ca\n0.036231 0.903988 0.750000 Ca\n0.536231 0.596011 0.250000 Ca\n0.963770 0.096011 0.250000 Ca\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.681450 0.312817 0.433949 S\n0.818551 0.812817 0.066050 S\n0.681450 0.312817 0.066050 S\n0.818551 0.812817 0.433949 S\n0.318551 0.687183 0.566050 S\n0.859998 0.547447 0.750000 S\n0.140002 0.452553 0.250000 S\n0.359998 0.952553 0.250000 S\n0.181449 0.187183 0.566050 S\n0.640002 0.047447 0.750000 S\n0.181449 0.187183 0.933949 S\n0.318551 0.687183 0.933949 S\n",
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{
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"structure_string": "Mn6 P24\n1.0\n4.819766 0.000000 -0.011639\n0.000000 13.711430 0.000000\n-1.471053 0.000000 6.867963\nMn P\n6 24\ndirect\n0.000000 0.500000 0.500000 Mn\n0.130140 0.335666 0.857490 Mn\n0.000000 0.000000 0.000000 Mn\n0.130140 0.164334 0.357490 Mn\n0.869861 0.835666 0.642509 Mn\n0.869861 0.664334 0.142509 Mn\n0.489977 0.278539 0.446831 P\n0.641985 0.890990 0.868951 P\n0.737453 0.113846 0.791649 P\n0.510024 0.778539 0.053169 P\n0.788349 0.448740 0.748114 P\n0.641985 0.609010 0.368951 P\n0.630423 0.556605 0.936745 P\n0.737453 0.386154 0.291649 P\n0.788349 0.051260 0.248115 P\n0.630423 0.943395 0.436745 P\n0.369578 0.443395 0.063255 P\n0.262548 0.886154 0.208351 P\n0.358016 0.109010 0.131049 P\n0.921125 0.224892 0.616197 P\n0.489977 0.221461 0.946831 P\n0.369578 0.056605 0.563255 P\n0.358017 0.390990 0.631048 P\n0.211652 0.551260 0.251885 P\n0.262549 0.613846 0.708350 P\n0.211652 0.948740 0.751885 P\n0.078876 0.775108 0.383803 P\n0.078877 0.724892 0.883803 P\n0.510024 0.721461 0.553168 P\n0.921125 0.275108 0.116197 P\n",
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{
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"updated_at": "2022-09-04T14:38:07.150348Z",
"structure_string": "Ca8 Ti8 O24\n1.0\n0.000000 7.692849 0.002511\n7.666889 0.000000 0.000000\n0.000000 -0.142989 -7.691546\nCa Ti O\n8 8 24\ndirect\n0.723131 0.250000 0.767503 Ca\n0.276869 0.750000 0.232497 Ca\n0.232499 0.250000 0.776867 Ca\n0.767501 0.750000 0.223133 Ca\n0.732498 0.250000 0.276871 Ca\n0.267502 0.750000 0.723130 Ca\n0.223131 0.250000 0.267502 Ca\n0.776869 0.750000 0.732499 Ca\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n-0.000000 0.500000 0.500000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.541643 0.958251 0.250423 O\n0.250419 0.041749 0.041641 O\n0.749581 0.541749 0.958360 O\n0.549832 0.250000 0.029742 O\n0.450168 0.750000 0.970258 O\n0.970259 0.250000 0.950170 O\n0.029741 0.750000 0.049830 O\n0.541643 0.541750 0.250423 O\n0.458357 0.041750 0.749578 O\n0.458357 0.458251 0.749578 O\n0.750423 0.458251 0.541641 O\n0.950169 0.750000 0.470260 O\n0.249577 0.541750 0.458359 O\n0.750423 0.041749 0.541641 O\n0.958357 0.458251 0.249577 O\n0.041642 0.958252 0.750424 O\n0.041642 0.541749 0.750424 O\n0.958357 0.041749 0.249577 O\n0.250419 0.458251 0.041641 O\n0.049831 0.250000 0.529741 O\n0.529743 0.750000 0.549831 O\n0.470257 0.250000 0.450169 O\n0.249577 0.958251 0.458359 O\n0.749581 0.958251 0.958360 O\n",
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{
"id": "jvasp-97934",
"created_at": "2022-09-04T14:36:08.316608Z",
"updated_at": "2022-09-04T14:36:08.316622Z",
"structure_string": "K1 Mn1 H24 C14 N8\n1.0\n-4.327790 4.327790 6.055276\n4.327790 -4.327790 6.055276\n4.327790 4.327790 -6.055276\nK Mn H C N\n1 1 24 14 8\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Mn\n0.461635 0.184195 0.385878 H\n0.798317 0.075757 0.614122 H\n0.075757 0.461635 0.277440 H\n0.538365 0.815805 0.614122 H\n0.201683 0.924244 0.385878 H\n0.815805 0.201683 0.277440 H\n0.924244 0.538365 0.722560 H\n0.627654 0.293173 0.673194 H\n0.619979 -0.045540 0.326806 H\n0.293173 0.619979 0.665519 H\n-0.045540 0.627654 0.334481 H\n0.184195 0.798317 0.722560 H\n0.380021 0.045540 0.673194 H\n0.706827 0.380021 0.334481 H\n0.045540 0.372346 0.665519 H\n0.596351 0.433777 0.567341 H\n0.866436 0.029009 0.432659 H\n0.433777 0.866436 0.837427 H\n0.029009 0.596351 0.162573 H\n0.403650 0.566223 0.432659 H\n0.133564 -0.029009 0.567341 H\n0.372347 0.706827 0.326806 H\n0.566223 0.133564 0.162573 H\n-0.029009 0.403649 0.837427 H\n0.403310 0.706269 0.465979 C\n0.062669 0.596690 0.302959 C\n0.596690 0.293731 0.534021 C\n0.759710 0.062669 0.465979 C\n0.240290 0.937331 0.534021 C\n0.293731 0.759710 0.697041 C\n0.706269 0.240290 0.302959 C\n0.134579 0.185033 0.319612 C\n0.865422 0.814967 0.680388 C\n0.814967 0.134579 0.949546 C\n0.185033 0.865422 0.050454 C\n0.163788 0.163788 -0.000000 C\n0.836213 0.836213 -0.000000 C\n0.937331 0.403310 0.697041 C\n0.750000 0.250000 0.500000 N\n0.739270 0.739270 -0.000000 N\n0.260730 0.260730 0.000000 N\n0.292013 0.781802 0.073814 N\n0.707988 0.218198 0.926186 N\n0.218198 0.292012 0.510210 N\n0.781802 0.707988 0.489790 N\n0.250000 0.750000 0.500000 N\n",
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{
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"structure_string": "Mn2 Nb8 S16\n1.0\n3.335879 -5.777912 0.000000\n3.335879 5.777912 -0.000000\n0.000000 -0.000000 11.768885\nMn Nb S\n2 8 16\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.010924 0.505462 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.000000 0.000000 0.250000 Nb\n0.505462 0.494538 0.750000 Nb\n0.494538 0.505462 0.250000 Nb\n0.494538 0.989076 0.250000 Nb\n0.505462 0.010924 0.750000 Nb\n0.989076 0.494538 0.750000 Nb\n0.164430 0.835570 0.615153 S\n0.164430 0.328861 0.884848 S\n0.835570 0.671140 0.384848 S\n0.835570 0.164430 0.384848 S\n0.671140 0.835570 0.884848 S\n0.328861 0.164430 0.115153 S\n0.164430 0.328861 0.615153 S\n0.666667 0.333333 0.612685 S\n0.835570 0.164430 0.115153 S\n0.671140 0.835570 0.615153 S\n0.333333 0.666667 0.112685 S\n0.164430 0.835570 0.884848 S\n0.666667 0.333333 0.887316 S\n0.333333 0.666667 0.387315 S\n0.835570 0.671140 0.115153 S\n0.328861 0.164430 0.384848 S\n",
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{
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"updated_at": "2022-09-04T14:37:08.816410Z",
"structure_string": "Ba2 B4 Se12\n1.0\n6.881898 0.020106 -0.000000\n-2.544468 6.394264 -0.000000\n0.000000 0.000000 10.297987\nBa B Se\n2 4 12\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.613824 0.386176 0.000000 B\n0.386176 0.613824 0.000000 B\n0.886176 0.113825 0.500000 B\n0.113824 0.886175 0.500000 B\n0.600905 0.600905 0.859808 Se\n0.100905 0.100905 0.640193 Se\n0.107375 0.524109 0.904255 Se\n0.607375 0.024109 0.595746 Se\n0.475891 0.892625 0.095745 Se\n0.524109 0.107375 0.904255 Se\n0.975891 0.392625 0.404255 Se\n0.899095 0.899095 0.359807 Se\n0.399095 0.399095 0.140193 Se\n0.892625 0.475891 0.095745 Se\n0.024109 0.607375 0.595746 Se\n0.392625 0.975891 0.404255 Se\n",
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{
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{
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"structure_string": "Sr6 Si6 O18\n1.0\n6.778771 0.000410 2.276118\n2.987896 6.084753 2.276118\n-0.020733 -0.012918 10.990346\nSr Si O\n6 6 18\ndirect\n0.327945 0.845136 0.500899 Sr\n0.672056 0.154864 0.499102 Sr\n0.845136 0.327944 0.000899 Sr\n0.500000 0.000000 0.000000 Sr\n0.000001 0.500000 0.500000 Sr\n0.154865 0.672056 0.999102 Sr\n0.581885 0.667904 0.753871 Si\n0.332096 0.418116 0.746130 Si\n0.418117 0.332095 0.246130 Si\n0.667905 0.581883 0.253871 Si\n0.833787 0.166213 0.750000 Si\n0.166214 0.833786 0.250000 Si\n0.181623 0.371680 0.884823 O\n0.628320 0.818377 0.615178 O\n0.719445 0.534713 0.396005 O\n0.632982 0.367018 0.250000 O\n0.534714 0.719444 0.896005 O\n0.371681 0.181622 0.384823 O\n0.818378 0.628319 0.115177 O\n0.797948 0.417151 0.751722 O\n0.582849 0.202052 0.748279 O\n0.202053 0.582849 0.248279 O\n0.417152 0.797947 0.251722 O\n0.983500 0.111345 0.610224 O\n0.888655 0.016500 0.889777 O\n0.016501 0.888654 0.389777 O\n0.111346 0.983500 0.110224 O\n0.367019 0.632982 0.750000 O\n0.280556 0.465286 0.603995 O\n0.465287 0.280555 0.103995 O\n",
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"created_at": "2022-09-04T14:38:31.604905Z",
"updated_at": "2022-09-04T14:38:31.604930Z",
"structure_string": "K2 Dy4 Cu4 Se9\n1.0\n-0.000043 4.106605 -0.000015\n7.115342 -2.053378 0.019682\n-1.677556 -2.053229 -15.537343\nK Dy Cu Se\n2 4 4 9\ndirect\n0.234429 0.200403 0.268586 K\n0.765571 0.799598 0.731414 K\n0.872017 0.639740 0.104385 Dy\n0.098506 0.753194 0.443831 Dy\n0.901494 0.246805 0.556168 Dy\n0.127982 0.360259 0.895615 Dy\n0.490205 0.252051 0.727878 Cu\n0.396918 0.821494 0.971812 Cu\n0.603082 0.178505 0.028188 Cu\n0.509795 0.747949 0.272121 Cu\n0.475769 0.083322 0.868163 Se\n0.213116 0.349257 0.077258 Se\n0.524231 0.916676 0.131836 Se\n0.918198 0.559137 0.277596 Se\n0.697650 0.999565 0.395726 Se\n0.500000 0.500000 0.500000 Se\n0.302350 0.000434 0.604273 Se\n0.081803 0.440863 0.722405 Se\n0.786883 0.650741 0.922742 Se\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"Dy",
"Cu",
"Se"
],
"chemical_system": "Cu-Dy-K-Se",
"density": 6.194220422376931,
"density_atomic": 0.041862862070509835,
"volume": 453.8629004390145,
"volume_molar": 14.385401432555849,
"formula_full": "K2 Dy4 Cu4 Se9",
"formula_reduced": "K2Dy4Cu4Se9",
"formula_anonymous": "A2B4C4D9",
"energy_above_hull": 0.898716005263158,
"spacegroup": 12
},
{
"id": "jvasp-56794",
"created_at": "2022-09-04T14:37:36.632741Z",
"updated_at": "2022-09-04T14:37:36.632767Z",
"structure_string": "Y10 Sn6\n1.0\n4.469602 -7.741577 -0.000000\n4.469602 7.741577 -0.000000\n-0.000000 0.000000 6.559469\nY Sn\n10 6\ndirect\n0.239450 0.239450 0.750000 Y\n0.760549 -0.000000 0.750000 Y\n-0.000000 0.239451 0.250000 Y\n0.333333 0.666667 0.500000 Y\n-0.000000 0.760549 0.750000 Y\n0.666667 0.333333 0.500000 Y\n0.239451 -0.000000 0.250000 Y\n0.333333 0.666667 0.000000 Y\n0.760549 0.760549 0.250000 Y\n0.666667 0.333333 0.000000 Y\n0.394249 0.394249 0.250000 Sn\n-0.000000 0.605751 0.250000 Sn\n-0.000000 0.394249 0.750000 Sn\n0.605751 -0.000000 0.250000 Sn\n0.605751 0.605751 0.750000 Sn\n0.394249 -0.000000 0.750000 Sn\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Sn-Y",
"density": 5.857736724967171,
"density_atomic": 0.03524706931690543,
"volume": 453.93844963802354,
"volume_molar": 17.08550775060218,
"formula_full": "Y10 Sn6",
"formula_reduced": "Y5Sn3",
"formula_anonymous": "A3B5",
"energy_above_hull": 2.20066904375,
"spacegroup": 193
}
]
}