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{
"id": "jvasp-95712",
"created_at": "2022-09-04T14:36:08.268543Z",
"updated_at": "2022-09-04T14:36:08.268567Z",
"structure_string": "Nd6 Cu2 Ge2 Se14\n1.0\n10.612464 -0.000001 -0.000000\n-5.306231 9.190664 0.000000\n0.000000 0.000000 6.133223\nNd Cu Ge Se\n6 2 2 14\ndirect\n0.355930 0.131270 0.248709 Nd\n0.868730 0.224660 0.248709 Nd\n0.775340 0.644070 0.248709 Nd\n0.644069 0.868730 0.748709 Nd\n0.224659 0.355930 0.748709 Nd\n0.131270 0.775340 0.748709 Nd\n0.000000 0.000000 0.717532 Cu\n0.000000 0.000000 0.217532 Cu\n0.666667 0.333333 0.831490 Ge\n0.333333 0.666667 0.331490 Ge\n0.096445 0.518250 0.491245 Se\n0.903555 0.481750 0.991245 Se\n0.518250 0.421805 0.991245 Se\n0.095946 0.837852 0.229392 Se\n0.421805 0.903555 0.491245 Se\n0.258093 0.095946 0.729392 Se\n0.481750 0.578195 0.491245 Se\n0.578195 0.096445 0.991245 Se\n0.904054 0.162147 0.729392 Se\n0.162147 0.258093 0.229392 Se\n0.741907 0.904054 0.229392 Se\n0.666667 0.333333 0.447542 Se\n0.333333 0.666667 0.947542 Se\n0.837852 0.741907 0.729392 Se\n",
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{
"id": "jvasp-42668",
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"updated_at": "2022-09-04T14:36:08.316277Z",
"structure_string": "Sr4 Ca4 I16\n1.0\n0.000000 7.994232 0.007449\n7.818407 0.000000 0.000000\n0.000000 -4.648660 -16.183599\nSr Ca I\n4 4 16\ndirect\n0.278451 0.054950 0.842525 Sr\n0.278451 0.445050 0.342525 Sr\n0.721549 0.554951 0.657475 Sr\n0.721549 0.945050 0.157475 Sr\n0.198541 0.337393 0.595863 Ca\n0.198541 0.162607 0.095863 Ca\n0.801459 0.837393 0.904137 Ca\n0.801459 0.662607 0.404137 Ca\n0.948181 0.295559 0.419062 I\n0.948181 0.204441 0.919062 I\n0.537062 0.604638 0.233274 I\n0.509861 0.747538 0.480670 I\n0.537062 0.895362 0.733274 I\n0.490139 0.247538 0.019330 I\n0.509861 0.752462 0.980670 I\n0.051819 0.795559 0.080938 I\n0.490139 0.252462 0.519330 I\n0.462938 0.395362 0.766726 I\n0.047723 0.676173 0.819737 I\n0.051819 0.704441 0.580938 I\n0.952276 0.323827 0.180263 I\n0.952277 0.176173 0.680263 I\n0.462938 0.104638 0.266726 I\n0.047723 0.823827 0.319737 I\n",
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"volume": 1011.2391500554587,
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{
"id": "jvasp-95367",
"created_at": "2022-09-04T14:36:04.223973Z",
"updated_at": "2022-09-04T14:36:04.224131Z",
"structure_string": "Na4 In4 Br16\n1.0\n6.767218 0.000000 0.000000\n0.000000 10.421647 0.000000\n0.000000 0.000000 10.861711\nNa In Br\n4 4 16\ndirect\n0.305999 0.781832 0.897115 Na\n0.806000 0.218168 0.602885 Na\n0.194001 0.281832 0.102885 Na\n0.694001 0.718169 0.397115 Na\n0.218560 0.992526 0.460949 In\n0.781441 0.507474 0.960949 In\n0.718560 0.007474 0.039051 In\n0.281441 0.492526 0.539051 In\n0.404256 0.503169 0.958588 Br\n0.899249 0.702233 0.840733 Br\n0.095744 0.003169 0.041412 Br\n0.070389 0.196217 0.364874 Br\n0.600751 0.202232 0.159267 Br\n0.399249 0.297768 0.659267 Br\n0.941741 0.507393 0.172695 Br\n0.100751 0.797768 0.340733 Br\n0.058259 0.992608 0.672695 Br\n0.558259 0.007393 0.827305 Br\n0.441741 0.492608 0.327305 Br\n0.429611 0.696217 0.635126 Br\n0.570390 0.803783 0.135126 Br\n0.904256 0.496831 0.541412 Br\n0.929611 0.303783 0.864874 Br\n0.595745 -0.003169 0.458588 Br\n",
"nsites": 24,
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"elements": [
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"density": 3.966277058608566,
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"volume": 766.0282200732939,
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{
"id": "jvasp-42744",
"created_at": "2022-09-04T14:36:04.547952Z",
"updated_at": "2022-09-04T14:36:04.547971Z",
"structure_string": "Li4 Mn4 B4 O12\n1.0\n5.197320 0.006479 0.015906\n2.585275 4.508717 -0.015906\n-0.183562 0.316396 10.342163\nLi Mn B O\n4 4 4 12\ndirect\n0.321393 0.652082 0.333174 Li\n0.347919 0.678609 0.833174 Li\n0.652499 0.337241 0.583298 Li\n0.662760 0.347502 0.083298 Li\n0.331098 0.000633 0.115810 Mn\n0.676209 0.007046 0.865644 Mn\n0.992955 0.323792 0.365644 Mn\n-0.000632 0.668903 0.615810 Mn\n0.657159 0.998316 0.374203 B\n0.997370 0.665504 0.124004 B\n0.001685 0.342842 0.874203 B\n0.334496 0.002631 0.624004 B\n0.751252 0.933017 0.084008 O\n0.066984 0.248749 0.584008 O\n0.255564 0.068629 0.902274 O\n0.031030 0.583908 0.834970 O\n0.581278 0.034231 0.652769 O\n0.272992 0.641396 0.138826 O\n0.358605 0.727009 0.638826 O\n0.628687 0.275131 0.389116 O\n0.724870 0.371315 0.889116 O\n0.416094 0.968971 0.334970 O\n0.965770 0.418723 0.152769 O\n0.931372 0.744437 0.402274 O\n",
"nsites": 24,
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"density": 3.3093821743367635,
"density_atomic": 0.09907956796974593,
"volume": 242.22955844264914,
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"formula_full": "Li4 Mn4 B4 O12",
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{
"id": "jvasp-97847",
"created_at": "2022-09-04T14:36:07.055234Z",
"updated_at": "2022-09-04T14:36:07.055258Z",
"structure_string": "Ce6 Cu2 Sn2 S14\n1.0\n9.990619 -0.000000 -0.000000\n-4.995309 8.652130 0.000000\n-0.000000 0.000000 6.320873\nCe Cu Sn S\n6 2 2 14\ndirect\n0.211465 0.363190 0.772357 Ce\n0.848275 0.211465 0.272357 Ce\n0.363190 0.151725 0.272357 Ce\n0.636810 0.848275 0.772357 Ce\n0.151725 0.788536 0.772357 Ce\n0.788536 0.636810 0.272357 Ce\n0.000000 0.000000 0.680575 Cu\n0.000000 0.000000 0.180575 Cu\n0.333333 0.666667 0.338969 Sn\n0.666667 0.333333 0.838969 Sn\n0.079095 0.519659 0.513328 S\n0.920905 0.480341 0.013328 S\n0.519659 0.440563 0.013328 S\n0.440563 0.920905 0.513328 S\n0.111048 0.853181 0.210280 S\n0.257867 0.111048 0.710280 S\n0.666667 0.333333 0.450459 S\n0.146819 0.257867 0.210280 S\n0.742133 0.888952 0.210280 S\n0.888952 0.146819 0.710280 S\n0.480341 0.559437 0.513328 S\n0.333333 0.666667 0.950458 S\n0.853181 0.742133 0.710280 S\n0.559437 0.079095 0.013328 S\n",
"nsites": 24,
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"chemical_system": "Ce-Cu-S-Sn",
"density": 5.02716439291684,
"density_atomic": 0.043925705336524686,
"volume": 546.3771114460341,
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"formula_full": "Ce6 Cu2 Sn2 S14",
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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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"volume": 581.9245388984061,
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{
"id": "jvasp-98414",
"created_at": "2022-09-04T14:35:53.155231Z",
"updated_at": "2022-09-04T14:35:53.155250Z",
"structure_string": "Mg7 Ti1 H16\n1.0\n4.674642 4.674642 0.000118\n0.000098 4.674662 4.674662\n4.674650 0.000111 4.674650\nMg Ti H\n7 1 16\ndirect\n0.500004 0.500000 0.499998 Mg\n0.500001 -0.000001 -0.000003 Mg\n0.499999 0.500001 0.000000 Mg\n0.499996 0.000000 0.500006 Mg\n0.000002 0.499999 0.499997 Mg\n-0.000004 0.000004 0.500000 Mg\n-0.000001 0.499999 0.000004 Mg\n0.000009 -0.000007 -0.000003 Ti\n0.373200 0.373202 0.880397 H\n0.880397 0.373201 0.373200 H\n0.626799 0.626796 0.626797 H\n0.626797 0.119605 0.626800 H\n0.626799 0.626800 0.119602 H\n0.119603 0.626798 0.626799 H\n0.120682 0.120679 0.120681 H\n0.879321 0.879318 0.879319 H\n0.120680 0.120685 0.637951 H\n0.637947 0.120682 0.120684 H\n0.373200 0.880396 0.373203 H\n0.879317 0.362049 0.879319 H\n0.879313 0.879318 0.362051 H\n0.362049 0.879316 0.879317 H\n0.120682 0.637952 0.120684 H\n0.373205 0.373202 0.373202 H\n",
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{
"id": "jvasp-95572",
"created_at": "2022-09-04T14:36:06.426544Z",
"updated_at": "2022-09-04T14:36:06.426582Z",
"structure_string": "Na2 Nd2 S4 O16\n1.0\n6.308349 0.032558 -0.714186\n-0.191511 6.861498 -1.053842\n-0.033862 0.008114 7.094667\nNa Nd S O\n2 2 4 16\ndirect\n0.061800 0.689287 0.285313 Na\n0.938200 0.310713 0.714687 Na\n0.638342 0.805869 0.795156 Nd\n0.361658 0.194132 0.204844 Nd\n0.567661 0.710539 0.285699 S\n0.432340 0.289461 0.714302 S\n0.132026 0.818229 0.785113 S\n0.867975 0.181771 0.214887 S\n0.553893 0.109198 0.685620 O\n0.446108 0.890802 0.314380 O\n0.308390 0.295334 0.879273 O\n0.691611 0.704667 0.120727 O\n0.586576 0.455958 0.748538 O\n0.018713 0.025503 0.250585 O\n0.981288 0.974497 0.749415 O\n0.003996 0.661173 0.842374 O\n0.996005 0.338827 0.157626 O\n0.245445 0.746302 0.619613 O\n0.754556 0.253698 0.380388 O\n0.718183 0.700876 0.460780 O\n0.281818 0.299124 0.539220 O\n0.413425 0.544043 0.251462 O\n0.302950 0.893016 0.944504 O\n0.697051 0.106984 0.055496 O\n",
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{
"id": "jvasp-63365",
"created_at": "2022-09-04T14:36:06.554069Z",
"updated_at": "2022-09-04T14:36:06.554097Z",
"structure_string": "Pu4 B16 Os4\n1.0\n3.574163 0.000000 0.000000\n0.000000 5.999800 0.000000\n0.000000 0.000000 11.616958\nPu B Os\n4 16 4\ndirect\n0.000000 0.127342 0.850179 Pu\n0.000000 0.872658 0.149821 Pu\n0.000000 0.372658 0.350179 Pu\n0.000000 0.627342 0.649822 Pu\n0.500000 0.971436 0.691451 B\n0.500000 0.028564 0.308549 B\n0.500000 0.528564 0.191451 B\n0.500000 0.471436 0.808549 B\n0.500000 0.886323 0.546605 B\n0.500000 0.113677 0.453395 B\n0.500000 0.613677 0.046605 B\n0.500000 0.386323 0.953395 B\n0.500000 0.864731 0.969227 B\n0.500000 0.135269 0.030773 B\n0.500000 0.635269 0.469227 B\n0.500000 0.364731 0.530774 B\n0.500000 0.787495 0.813088 B\n0.500000 0.212505 0.186912 B\n0.500000 0.712505 0.313088 B\n0.500000 0.287495 0.686912 B\n0.000000 0.139243 0.593275 Os\n0.000000 0.860757 0.406725 Os\n0.000000 0.360757 0.093275 Os\n0.000000 0.639243 0.906725 Os\n",
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"volume": 249.11710455663277,
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{
"id": "jvasp-96477",
"created_at": "2022-09-04T14:35:56.478455Z",
"updated_at": "2022-09-04T14:35:56.478473Z",
"structure_string": "Na4 Lu4 Cl16\n1.0\n6.119189 0.000000 0.000000\n0.000000 6.553277 0.000000\n0.000000 0.000000 15.761535\nNa Lu Cl\n4 4 16\ndirect\n0.000000 0.250000 0.680624 Na\n0.500000 0.750000 0.819376 Na\n0.000000 0.750000 0.319376 Na\n0.500000 0.250000 0.180624 Na\n0.500000 0.250000 0.427246 Lu\n0.000000 0.250000 0.927245 Lu\n0.000000 0.750000 0.072754 Lu\n0.500000 0.750000 0.572754 Lu\n0.756242 0.401774 0.816913 Cl\n0.243758 0.598227 0.183086 Cl\n0.743758 0.901774 0.683086 Cl\n0.263641 0.575840 0.449779 Cl\n0.256242 0.098227 0.316913 Cl\n0.743758 0.401774 0.316913 Cl\n0.236359 0.575840 0.949779 Cl\n0.756242 0.901774 0.183086 Cl\n0.763641 0.924161 0.949779 Cl\n0.263641 0.075840 0.550221 Cl\n0.736359 0.424161 0.550221 Cl\n0.236359 0.075840 0.050221 Cl\n0.763641 0.424161 0.050221 Cl\n0.256242 0.598227 0.683086 Cl\n0.736359 0.924161 0.449779 Cl\n0.243758 0.098227 0.816913 Cl\n",
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{
"id": "jvasp-62279",
"created_at": "2022-09-04T14:36:04.531871Z",
"updated_at": "2022-09-04T14:36:04.531898Z",
"structure_string": "P4 Au4 Cl4 F12\n1.0\n4.614935 -0.000000 0.000000\n-0.000000 5.400062 0.000000\n0.000000 0.000000 18.065201\nP Au Cl F\n4 4 4 12\ndirect\n0.493891 0.750000 0.352438 P\n0.993890 0.250000 0.147562 P\n0.506108 0.250000 0.647562 P\n0.006109 0.750000 0.852438 P\n0.349138 0.750000 0.468589 Au\n0.849137 0.250000 0.031411 Au\n0.650861 0.250000 0.531411 Au\n0.150862 0.750000 0.968589 Au\n0.872744 0.250000 0.417249 Cl\n0.372745 0.750000 0.082751 Cl\n0.127255 0.750000 0.582751 Cl\n0.627254 0.250000 0.917249 Cl\n0.384218 0.529100 0.303924 F\n0.820222 0.750000 0.329537 F\n0.320222 0.250000 0.170462 F\n0.179777 0.250000 0.670462 F\n0.679777 0.750000 0.829537 F\n0.384218 0.970899 0.303924 F\n0.884218 0.029100 0.196076 F\n0.615780 0.470899 0.696076 F\n0.115781 0.529100 0.803924 F\n0.615780 0.029100 0.696076 F\n0.115781 0.970899 0.803924 F\n0.884218 0.470899 0.196076 F\n",
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"formula_reduced": "PAuClF3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 0.2796513308333333,
"spacegroup": 62
},
{
"id": "jvasp-62270",
"created_at": "2022-09-04T14:35:56.676756Z",
"updated_at": "2022-09-04T14:35:56.676784Z",
"structure_string": "Dy6 Al2 Co2 S14\n1.0\n4.732748 -8.197360 -0.000000\n4.732749 8.197359 -0.000000\n0.000000 0.000000 6.153461\nDy Al Co S\n6 2 2 14\ndirect\n0.159675 0.784632 0.774805 Dy\n0.624957 0.840325 0.774805 Dy\n0.215369 0.375043 0.774805 Dy\n0.840325 0.215369 0.274805 Dy\n0.375043 0.159675 0.274805 Dy\n0.784632 0.624957 0.274805 Dy\n0.333333 0.666667 0.347966 Al\n0.666667 0.333333 0.847966 Al\n0.000000 0.000000 0.935490 Co\n0.000000 0.000000 0.435490 Co\n0.914252 0.476998 0.000299 S\n0.523002 0.437253 0.000299 S\n0.562747 0.085748 0.000299 S\n0.085748 0.523002 0.500299 S\n0.476998 0.562747 0.500299 S\n0.437254 0.914252 0.500299 S\n0.773691 0.900587 0.180497 S\n0.226309 0.099414 0.680497 S\n0.900587 0.126895 0.680497 S\n0.126895 0.226309 0.180497 S\n0.333333 0.666667 0.985734 S\n0.099414 0.873105 0.180497 S\n0.873106 0.773691 0.680497 S\n0.666667 0.333333 0.485734 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Dy",
"Al",
"Co",
"S"
],
"chemical_system": "Al-Co-Dy-S",
"density": 5.549760322277193,
"density_atomic": 0.05026600676644484,
"volume": 477.45984898926247,
"volume_molar": 11.980543407757008,
"formula_full": "Dy6 Al2 Co2 S14",
"formula_reduced": "Dy3AlCoS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.1410960999999995,
"spacegroup": 173
}
]
}