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{
"id": "jvasp-119224",
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"structure_string": "Ca14 Hf2 N12\n1.0\n5.973296 0.000000 2.172509\n2.689923 8.673306 1.902095\n0.007327 -0.031221 9.277869\nCa Hf N\n14 2 12\ndirect\n0.280873 0.957217 0.042784 Ca\n0.250000 0.250000 0.250000 Ca\n0.007425 0.650686 0.104554 Ca\n0.237336 0.104554 0.650685 Ca\n0.492575 0.395447 0.849315 Ca\n0.262664 0.849315 0.395447 Ca\n0.992575 0.349315 0.895447 Ca\n0.750000 0.750000 0.750000 Ca\n0.507425 0.604554 0.150686 Ca\n0.737336 0.150686 0.604553 Ca\n0.780874 0.542784 0.457217 Ca\n0.219126 0.457217 0.542784 Ca\n0.719127 0.042784 0.957216 Ca\n0.762664 0.895447 0.349315 Ca\n0.750000 0.250000 0.250000 Hf\n0.250000 0.750000 0.750000 Hf\n0.119901 0.656593 0.343408 N\n0.880100 0.343407 0.656593 N\n0.129117 0.563611 0.780474 N\n0.526799 0.780474 0.563611 N\n0.370883 0.719527 0.936390 N\n0.629117 0.280474 0.063610 N\n0.870883 0.436390 0.219527 N\n0.473201 0.219527 0.436390 N\n0.026799 0.063610 0.280474 N\n0.619901 0.843408 0.156593 N\n0.973201 0.936390 0.719527 N\n0.380100 0.156593 0.843407 N\n",
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{
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{
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"updated_at": "2022-09-04T14:36:11.300888Z",
"structure_string": "Zr6 Al16 Pt7\n1.0\n0.000000 6.218559 6.218559\n6.218559 -0.000000 6.218559\n6.218559 6.218559 0.000000\nZr Al Pt\n6 16 7\ndirect\n0.685396 0.314604 0.685396 Zr\n0.685396 0.314604 0.314604 Zr\n0.314604 0.685396 0.685396 Zr\n0.314604 0.314604 0.685396 Zr\n0.685396 0.685396 0.314604 Zr\n0.314604 0.685396 0.314604 Zr\n0.005747 0.664751 0.664751 Al\n0.664751 0.005747 0.664751 Al\n0.664751 0.664751 0.664751 Al\n0.994254 0.335249 0.335249 Al\n0.120062 0.639813 0.120062 Al\n0.335249 0.335249 0.335249 Al\n0.120062 0.120062 0.120062 Al\n0.120062 0.120062 0.639813 Al\n0.639813 0.120062 0.120062 Al\n0.879938 0.879938 0.879938 Al\n0.335249 0.335249 0.994254 Al\n0.664751 0.664751 0.005747 Al\n0.879938 0.360187 0.879938 Al\n0.879938 0.879938 0.360187 Al\n0.360187 0.879938 0.879938 Al\n0.335249 0.994254 0.335249 Al\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n",
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{
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"structure_string": "Ce4 Al18 Rh6\n1.0\n7.617279 -0.006283 0.000000\n-3.745064 6.633059 0.000000\n-0.000000 -0.000000 9.523514\nCe Al Rh\n4 18 6\ndirect\n0.996897 0.670960 0.250000 Ce\n0.003104 0.329041 0.750000 Ce\n0.670960 0.996897 0.250000 Ce\n0.329041 0.003104 0.750000 Ce\n0.451645 0.658727 0.750000 Al\n0.548356 0.341273 0.250000 Al\n0.658728 0.451645 0.750000 Al\n0.341273 0.548355 0.250000 Al\n0.870303 0.870303 0.750000 Al\n0.129698 0.129698 0.250000 Al\n0.334381 0.334381 0.947698 Al\n0.665620 0.665619 0.052301 Al\n0.665620 0.665619 0.447699 Al\n0.335515 0.002948 0.074762 Al\n0.664486 0.997053 0.925238 Al\n0.664486 0.997053 0.574761 Al\n0.002948 0.335515 0.425238 Al\n0.335515 0.002948 0.425238 Al\n0.997053 0.664486 0.574761 Al\n0.997053 0.664486 0.925238 Al\n0.002948 0.335515 0.074762 Al\n0.334381 0.334381 0.552301 Al\n0.000000 0.000000 0.000000 Rh\n0.671254 0.328747 -0.000000 Rh\n0.328747 0.671254 -0.000000 Rh\n0.328747 0.671254 0.500000 Rh\n0.671254 0.328747 0.500000 Rh\n0.000000 0.000000 0.500000 Rh\n",
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{
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"created_at": "2022-09-04T14:36:55.826551Z",
"updated_at": "2022-09-04T14:36:55.826578Z",
"structure_string": "H16 C26 S2 O2\n1.0\n4.966982 0.078744 0.927856\n1.320505 9.426981 4.083804\n0.299246 0.015924 10.355113\nH C S O\n16 26 2 2\ndirect\n0.384817 0.978753 0.086497 H\n0.352157 0.839504 0.947183 H\n0.557109 0.496771 0.795379 H\n0.057099 -0.003228 0.295379 H\n0.103886 0.354102 0.216726 H\n0.603892 0.854103 0.716726 H\n0.963978 0.695920 0.362179 H\n0.463983 0.195916 0.862191 H\n0.852175 0.339504 0.447192 H\n0.273021 0.063744 0.730016 H\n0.133120 0.209202 0.071820 H\n0.633128 0.709205 0.571812 H\n0.679898 0.630616 0.929160 H\n0.179907 0.130616 0.429164 H\n0.884839 0.478755 0.586501 H\n0.773008 0.563742 0.230011 H\n0.047629 0.713801 0.091404 C\n0.118519 0.849527 0.576420 C\n0.618515 0.349527 0.076423 C\n0.437114 0.920692 0.193480 C\n0.937127 0.420692 0.693485 C\n0.755321 0.430982 0.811519 C\n0.481684 0.614462 0.994952 C\n0.255314 0.930983 0.311516 C\n0.799886 0.232503 0.505252 C\n0.299869 0.732502 0.005245 C\n0.547646 0.213801 0.591412 C\n0.981695 0.114462 0.494956 C\n0.820103 0.352580 0.950241 C\n0.474462 0.077318 0.667249 C\n0.416911 0.475718 0.073356 C\n0.916919 0.975718 0.573356 C\n0.189371 0.334539 0.712168 C\n0.689359 0.834539 0.212161 C\n0.974449 0.577316 0.167244 C\n0.077786 0.267349 0.965521 C\n0.577789 0.767351 0.465514 C\n0.159221 0.460420 0.158583 C\n0.659231 0.960420 0.658584 C\n0.262550 0.258688 0.848630 C\n0.762546 0.758690 0.348620 C\n0.320104 0.852581 0.450237 C\n0.118534 0.703159 0.722799 S\n0.618528 0.203162 0.222805 S\n0.368508 0.335684 0.590289 O\n0.868487 0.835681 0.090281 O\n",
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{
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"structure_string": "Zr6 In2 F30\n1.0\n7.970158 0.005100 0.006294\n-1.363357 7.852687 0.006294\n-1.363357 -1.621507 7.683454\nZr In F\n6 2 30\ndirect\n0.680580 0.819420 0.249999 Zr\n0.319419 0.180580 0.749999 Zr\n0.819420 0.250000 0.680579 Zr\n0.180580 0.750000 0.319419 Zr\n0.249999 0.680580 0.819419 Zr\n0.750000 0.319420 0.180579 Zr\n0.749999 0.750000 0.749999 In\n0.250000 0.250000 0.250000 In\n0.962154 0.537846 0.249999 F\n0.978818 0.212832 0.223076 F\n0.249999 0.962154 0.537845 F\n0.462154 0.750000 0.037845 F\n0.478817 0.723077 0.712832 F\n0.326018 0.953055 0.852593 F\n0.287167 0.521182 0.276923 F\n0.276923 0.287167 0.521182 F\n0.453055 0.826018 0.352593 F\n0.147406 0.673982 0.046944 F\n0.826018 0.352594 0.453055 F\n0.037845 0.462154 0.749999 F\n0.223076 0.978818 0.212832 F\n0.021182 0.787167 0.776922 F\n0.173981 0.647406 0.546944 F\n0.537845 0.250000 0.962153 F\n0.521182 0.276923 0.287167 F\n0.673982 0.046944 0.147405 F\n0.712832 0.478817 0.723076 F\n0.723076 0.712833 0.478817 F\n0.546944 0.173981 0.647405 F\n0.852594 0.326018 0.953054 F\n0.750000 0.037845 0.462154 F\n0.647406 0.546944 0.173981 F\n0.953055 0.852594 0.326017 F\n0.776923 0.021182 0.787166 F\n0.787167 0.776923 0.021181 F\n0.212832 0.223076 0.978817 F\n0.046944 0.147406 0.673981 F\n0.352593 0.453055 0.826018 F\n",
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{
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"structure_string": "Er6 Sb8 Au6\n1.0\n-4.936304 4.936304 4.936304\n4.936304 -4.936304 4.936304\n4.936304 4.936304 -4.936304\nEr Sb Au\n6 8 6\ndirect\n0.874999 0.749999 0.125000 Er\n0.375000 0.125000 0.749999 Er\n0.125000 0.375000 0.250000 Er\n0.625000 0.250000 0.375000 Er\n0.250000 0.625000 0.874999 Er\n0.749999 0.874999 0.625000 Er\n0.817691 0.317691 0.817691 Sb\n0.682308 0.000000 0.000000 Sb\n0.000000 0.682308 0.500000 Sb\n0.500000 0.500000 0.182309 Sb\n0.317691 0.817691 0.317691 Sb\n0.182309 0.000000 0.000000 Sb\n0.500000 0.500000 0.682308 Sb\n0.000000 0.182309 0.500000 Sb\n0.749999 0.375000 0.125000 Au\n0.250000 0.125000 0.375000 Au\n0.375000 0.749999 0.625000 Au\n0.125000 0.250000 0.874999 Au\n0.625000 0.874999 0.250000 Au\n0.874999 0.625000 0.749999 Au\n",
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{
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"created_at": "2022-09-04T14:36:20.088790Z",
"updated_at": "2022-09-04T14:36:20.088817Z",
"structure_string": "Pr8 Se8 O4\n1.0\n7.393712 0.000000 0.000000\n0.000000 7.292122 -1.310330\n0.000000 0.016567 8.921095\nPr Se O\n8 8 4\ndirect\n0.648334 0.826516 0.574755 Pr\n0.351666 0.173484 0.425246 Pr\n0.851666 0.326516 0.574755 Pr\n0.552966 0.752910 0.141887 Pr\n0.052967 0.747090 0.858113 Pr\n0.447033 0.247090 0.858114 Pr\n0.947033 0.252910 0.141887 Pr\n0.148334 0.673484 0.425246 Pr\n0.872445 0.929875 0.318906 Se\n0.221378 0.528873 0.078027 Se\n0.721378 0.971127 0.921974 Se\n0.127555 0.070125 0.681094 Se\n0.627555 0.429875 0.318906 Se\n0.372445 0.570125 0.681094 Se\n0.278622 0.028873 0.078027 Se\n0.778622 0.471128 0.921974 Se\n0.415055 0.850211 0.385863 O\n0.084945 0.350211 0.385863 O\n0.584945 0.149789 0.614138 O\n0.915055 0.649789 0.614138 O\n",
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"structure_string": "Rb3 As1 I6\n1.0\n7.618055 -0.000000 4.398286\n2.539352 7.182371 4.398286\n-0.000000 -0.000000 8.796573\nRb As I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 As\n0.769564 0.230436 0.230436 I\n0.230436 0.230436 0.769564 I\n0.230436 0.769564 0.769564 I\n0.230436 0.769564 0.230437 I\n0.769564 0.230436 0.769564 I\n0.769564 0.769564 0.230437 I\n",
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"created_at": "2022-09-04T14:38:52.013283Z",
"updated_at": "2022-09-04T14:38:52.013298Z",
"structure_string": "Sm4 Ga18 Ir6\n1.0\n7.610267 0.007058 0.000000\n-3.786722 6.601283 0.000000\n-0.000000 -0.000000 9.578790\nSm Ga Ir\n4 18 6\ndirect\n0.997211 0.669288 0.250000 Sm\n0.002790 0.330712 0.750000 Sm\n0.669288 0.997210 0.250000 Sm\n0.330713 0.002790 0.750000 Sm\n0.454489 0.661063 0.750000 Ga\n0.545512 0.338937 0.250000 Ga\n0.661063 0.454488 0.750000 Ga\n0.338937 0.545511 0.250000 Ga\n0.332898 0.332897 0.935148 Ga\n0.667103 0.667102 0.064852 Ga\n0.667103 0.667102 0.435148 Ga\n0.332898 0.332897 0.564852 Ga\n0.334660 0.000221 0.079290 Ga\n0.665340 -0.000220 0.579290 Ga\n0.000221 0.334660 0.420710 Ga\n0.334660 0.000221 0.420710 Ga\n-0.000221 0.665340 0.579290 Ga\n-0.000221 0.665340 0.920710 Ga\n0.000221 0.334660 0.079290 Ga\n0.870307 0.870305 0.750000 Ga\n0.129695 0.129694 0.250000 Ga\n0.665340 -0.000220 0.920710 Ga\n0.000000 0.000000 0.000000 Ir\n0.670721 0.329279 -0.000000 Ir\n0.329279 0.670721 -0.000000 Ir\n0.329279 0.670721 0.500000 Ir\n0.670721 0.329279 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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"created_at": "2022-09-04T14:38:10.327503Z",
"updated_at": "2022-09-04T14:38:10.327528Z",
"structure_string": "Li20 Sb4 S4\n1.0\n0.000000 6.110993 -0.003340\n9.694719 0.000000 0.000000\n0.000000 -0.004324 -8.127220\nLi Sb S\n20 4 4\ndirect\n-0.000170 0.165394 0.426008 Li\n0.000171 0.665394 0.573992 Li\n0.755368 0.986688 0.199345 Li\n0.744665 0.227836 0.699392 Li\n0.736026 0.937979 0.589317 Li\n0.763996 0.276486 0.089282 Li\n0.735340 0.438198 0.411247 Li\n0.744471 0.727864 0.300814 Li\n0.755459 0.486674 0.800761 Li\n0.499907 0.549075 0.074059 Li\n0.764660 0.776290 0.911226 Li\n0.244541 0.986674 0.199239 Li\n0.500093 0.049075 0.925941 Li\n0.255335 0.727836 0.300608 Li\n0.263974 0.437979 0.410683 Li\n0.236005 0.776486 0.910718 Li\n0.244632 0.486688 0.800654 Li\n0.235340 0.276290 0.088774 Li\n0.255530 0.227864 0.699186 Li\n0.264660 0.938199 0.588753 Li\n0.000097 0.031588 0.882451 Sb\n0.500069 0.682904 0.617514 Sb\n0.499931 0.182904 0.382486 Sb\n-0.000096 0.531588 0.117549 Sb\n0.499983 0.319868 0.892832 S\n0.999992 0.394655 0.607188 S\n0.500017 0.819868 0.107168 S\n0.000008 0.894655 0.392812 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
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],
"chemical_system": "Li-S-Sb",
"density": 2.6007607488827027,
"density_atomic": 0.058152565229867954,
"volume": 481.49208705274475,
"volume_molar": 10.355761153777864,
"formula_full": "Li20 Sb4 S4",
"formula_reduced": "Li5SbS",
"formula_anonymous": "ABC5",
"energy_above_hull": 1.0001737285714287,
"spacegroup": 62
},
{
"id": "jvasp-57117",
"created_at": "2022-09-04T14:38:33.389140Z",
"updated_at": "2022-09-04T14:38:33.389168Z",
"structure_string": "Y6 Cu2 Si2 S14\n1.0\n4.944222 -8.563643 -0.000000\n4.944222 8.563643 0.000000\n0.000000 -0.000000 5.685983\nY Cu Si S\n6 2 2 14\ndirect\n0.770874 0.128387 0.743308 Y\n0.229126 0.871612 0.243308 Y\n0.357513 0.229126 0.743308 Y\n0.128387 0.357513 0.243308 Y\n0.642487 0.770874 0.243308 Y\n0.871612 0.642487 0.743308 Y\n0.000000 0.000000 0.703917 Cu\n0.000000 0.000000 0.203917 Cu\n0.333333 0.666667 0.830201 Si\n0.666667 0.333333 0.330201 Si\n0.835167 0.094222 0.219348 S\n0.477443 0.894322 0.980720 S\n0.333333 0.666667 0.458854 S\n0.164833 0.905777 0.719347 S\n0.740945 0.835167 0.719347 S\n0.416879 0.522557 0.980720 S\n0.894322 0.416879 0.480720 S\n0.583121 0.477443 0.480720 S\n0.259054 0.164833 0.219348 S\n0.666667 0.333333 0.958854 S\n0.522557 0.105678 0.480720 S\n0.094222 0.259054 0.719347 S\n0.105678 0.583121 0.980720 S\n0.905777 0.740945 0.219348 S\n",
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"elements": [
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],
"chemical_system": "Cu-S-Si-Y",
"density": 4.019847565411633,
"density_atomic": 0.04984472132137988,
"volume": 481.4953191383515,
"volume_molar": 12.081802446384478,
"formula_full": "Y6 Cu2 Si2 S14",
"formula_reduced": "Y3CuSiS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.3710571166666665,
"spacegroup": 173
}
]
}