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"results": [
{
"id": "jvasp-19362",
"created_at": "2022-09-04T14:38:35.334605Z",
"updated_at": "2022-09-04T14:38:35.334624Z",
"structure_string": "Zn4 Cu2 Sb2 O12\n1.0\n0.000000 5.349300 -0.038243\n7.541319 0.000000 0.000000\n0.000000 -0.801380 -5.355337\nZn Cu Sb O\n4 2 2 12\ndirect\n0.561695 0.250000 0.529973 Zn\n0.438305 0.750000 0.470027 Zn\n0.017896 0.250000 0.061988 Zn\n0.982104 0.750000 0.938012 Zn\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.324447 0.441145 0.654931 O\n0.914729 0.250000 0.407820 O\n0.675553 0.941145 0.345069 O\n0.594892 0.750000 0.873519 O\n0.799492 0.074481 0.857686 O\n0.200508 0.925519 0.142314 O\n0.799492 0.425519 0.857686 O\n0.324447 0.058855 0.654931 O\n0.405108 0.250000 0.126481 O\n0.675553 0.558855 0.345069 O\n0.200508 0.574481 0.142314 O\n0.085271 0.750000 0.592181 O\n",
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{
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"updated_at": "2022-09-04T14:38:35.381905Z",
"structure_string": "B6 H14 C2 O2\n1.0\n7.782414 -0.065746 1.959358\n-1.109224 5.305745 -1.221220\n-0.013989 -0.023699 5.583632\nB H C O\n6 14 2 2\ndirect\n0.638776 0.823674 0.735081 B\n0.769884 0.577350 0.610990 B\n0.762134 0.773141 0.409051 B\n0.355554 0.163989 0.259415 B\n0.224469 0.410331 0.383524 B\n0.232186 0.214509 0.585447 B\n0.326623 0.304206 0.734170 H\n0.130361 0.017306 0.612680 H\n0.127262 0.369071 0.603837 H\n0.313977 0.619734 0.409421 H\n0.116567 0.364926 0.253755 H\n0.452746 0.079395 0.338769 H\n0.444439 0.301704 0.113852 H\n0.863943 0.970355 0.381790 H\n0.867086 0.618622 0.390676 H\n0.680389 0.367936 0.585121 H\n0.877793 0.622783 0.740750 H\n0.541571 0.908240 0.655722 H\n0.549904 0.685946 0.880636 H\n0.667689 0.683415 0.260342 H\n0.748146 0.044657 0.885102 C\n0.246175 0.943022 0.109386 C\n0.162113 0.779465 0.998832 O\n0.832210 0.208223 0.995650 O\n",
"nsites": 24,
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{
"id": "jvasp-28826",
"created_at": "2022-09-04T14:38:35.409786Z",
"updated_at": "2022-09-04T14:38:35.409809Z",
"structure_string": "Te4 Mo2 W2 S4\n1.0\n3.373553 -0.000000 -0.000003\n-1.686776 2.921531 -0.000023\n-0.000044 -0.000271 34.439131\nTe Mo W S\n4 2 2 4\ndirect\n0.333377 0.666747 0.713081 Te\n0.666622 0.333253 0.038378 Te\n0.666685 0.333363 0.148696 Te\n0.333313 0.666637 0.602763 Te\n0.333322 0.666643 0.464169 Mo\n0.666676 0.333357 0.287289 Mo\n0.333316 0.666635 0.093455 W\n0.666683 0.333365 0.658003 W\n0.333321 0.666650 0.331138 S\n0.666678 0.333350 0.420320 S\n0.666635 0.333274 0.508036 S\n0.333363 0.666726 0.243422 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.861859987896665,
"density_atomic": 0.035353386831858784,
"volume": 339.4299973881476,
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"formula_full": "Te4 Mo2 W2 S4",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 164
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{
"id": "jvasp-56642",
"created_at": "2022-09-04T14:38:35.402125Z",
"updated_at": "2022-09-04T14:38:35.402157Z",
"structure_string": "Rb2 V4 Cr2 O14\n1.0\n0.000000 6.908747 -0.012272\n4.872850 0.000000 0.000000\n0.000000 -1.657182 -8.251816\nRb V Cr O\n2 4 2 14\ndirect\n0.250000 0.392183 0.500000 Rb\n0.750000 0.607818 0.500000 Rb\n0.376128 0.003063 0.170147 V\n0.623873 0.996937 0.829854 V\n0.876128 0.996937 0.170147 V\n0.123873 0.003063 0.829854 V\n0.500000 0.500000 -0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.120968 0.875821 0.649811 O\n0.879033 0.124179 0.350189 O\n0.612593 0.838994 0.111433 O\n0.379033 0.875821 0.350189 O\n0.518263 0.673281 0.797301 O\n0.981738 0.673281 0.202699 O\n0.887408 0.838994 0.888567 O\n0.112592 0.161006 0.111433 O\n0.620968 0.124179 0.649811 O\n0.750000 0.289735 -0.000000 O\n0.387408 0.161006 0.888567 O\n0.018262 0.326719 0.797302 O\n0.481738 0.326719 0.202699 O\n0.250000 0.710265 -0.000000 O\n",
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{
"id": "jvasp-51636",
"created_at": "2022-09-04T14:38:35.598311Z",
"updated_at": "2022-09-04T14:38:35.598337Z",
"structure_string": "Nd6 Cu2 Si2 Se14\n1.0\n5.303187 -9.185390 0.000000\n5.303188 9.185390 0.000000\n0.000000 0.000000 6.068425\nNd Cu Si Se\n6 2 2 14\ndirect\n0.643884 0.772383 0.249084 Nd\n0.128500 0.356116 0.249084 Nd\n0.227617 0.871500 0.249084 Nd\n0.772383 0.128500 0.749084 Nd\n0.356116 0.227617 0.749084 Nd\n0.871500 0.643884 0.749084 Nd\n0.000000 0.000000 0.721320 Cu\n0.000000 0.000000 0.221321 Cu\n0.333333 0.666667 0.835273 Si\n0.666667 0.333333 0.335273 Si\n0.895581 0.417634 0.484295 Se\n0.257306 0.164491 0.232662 Se\n0.522052 0.104419 0.484295 Se\n0.092815 0.257306 0.732661 Se\n0.907185 0.742694 0.232662 Se\n0.666667 0.333333 0.961683 Se\n0.742694 0.835510 0.732661 Se\n0.582367 0.477949 0.484295 Se\n0.104419 0.582367 0.984294 Se\n0.164491 0.907185 0.732661 Se\n0.477949 0.895581 0.984294 Se\n0.333333 0.666667 0.461684 Se\n0.417634 0.522052 0.984294 Se\n0.835509 0.092815 0.232662 Se\n",
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],
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"density_atomic": 0.04059482506419604,
"volume": 591.2083612146811,
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"formula_full": "Nd6 Cu2 Si2 Se14",
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{
"id": "jvasp-27011",
"created_at": "2022-09-04T14:38:35.416984Z",
"updated_at": "2022-09-04T14:38:35.417010Z",
"structure_string": "Ta12 Al8 Co4 C4\n1.0\n7.109739 0.000000 4.104810\n2.369913 6.703126 4.104810\n0.000000 0.000000 8.209619\nTa Al Co C\n12 8 4 4\ndirect\n0.313787 0.936213 0.936213 Ta\n0.063788 0.063788 0.686213 Ta\n0.686212 0.686213 0.063788 Ta\n0.063787 0.686213 0.686213 Ta\n0.063787 0.686213 0.063788 Ta\n0.686212 0.063788 0.686212 Ta\n0.936212 0.313788 0.936213 Ta\n0.936212 0.936213 0.313788 Ta\n0.313787 0.313788 0.936213 Ta\n0.313787 0.936213 0.313788 Ta\n0.686212 0.063788 0.063788 Ta\n0.936212 0.313788 0.313788 Ta\n0.706933 0.706934 0.706934 Al\n0.293066 0.293067 0.620801 Al\n0.293066 0.620802 0.293067 Al\n0.620801 0.293067 0.293067 Al\n0.706933 0.706934 0.379199 Al\n0.379198 0.706934 0.706934 Al\n0.293066 0.293067 0.293067 Al\n0.706933 0.379199 0.706933 Al\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.500000 -0.000000 0.500000 Co\n0.500000 -0.000000 -0.000000 C\n0.000000 0.000000 0.000000 C\n-0.000000 -0.000000 0.500000 C\n-0.000000 0.500000 0.000000 C\n",
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"elements": [
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"formula_full": "Ta12 Al8 Co4 C4",
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"spacegroup": 227
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{
"id": "jvasp-119141",
"created_at": "2022-09-04T14:38:35.423975Z",
"updated_at": "2022-09-04T14:38:35.423993Z",
"structure_string": "Ta6 Mn1 C3 S6\n1.0\n5.683932 -0.001457 0.610632\n-2.939294 4.864940 0.610632\n0.042936 0.076082 8.528844\nTa Mn C S\n6 1 3 6\ndirect\n0.119438 0.119437 0.638487 Ta\n0.454485 0.786258 0.639994 Ta\n0.786259 0.454484 0.639994 Ta\n0.213742 0.545515 0.360006 Ta\n0.545515 0.213741 0.360006 Ta\n0.880563 0.880562 0.361512 Ta\n0.000000 0.000000 0.000000 Mn\n0.168609 0.831392 0.500000 C\n0.500000 0.500000 0.500000 C\n0.831392 0.168607 0.500000 C\n0.279471 0.279471 0.158921 S\n0.614315 0.946388 0.160679 S\n0.946389 0.614314 0.160679 S\n0.053612 0.385685 0.839321 S\n0.385686 0.053611 0.839321 S\n0.720530 0.720528 0.841079 S\n",
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"density_atomic": 0.06800559436708598,
"volume": 235.2747615679077,
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"formula_full": "Ta6 Mn1 C3 S6",
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{
"id": "jvasp-119142",
"created_at": "2022-09-04T14:38:35.432877Z",
"updated_at": "2022-09-04T14:38:35.432902Z",
"structure_string": "Sr2 La2 Ga6 O14\n1.0\n8.089927 0.014992 0.000000\n-0.001758 8.089940 0.000000\n-0.000000 -0.000000 5.363498\nSr La Ga O\n2 2 6 14\ndirect\n0.161691 0.838309 0.491631 Sr\n0.838309 0.161691 0.491631 Sr\n0.663457 0.663457 0.506860 La\n0.336543 0.336543 0.506860 La\n0.500000 -0.000000 0.000665 Ga\n-0.000000 0.500000 0.000665 Ga\n0.356301 0.643699 0.032576 Ga\n0.855771 0.855770 0.966317 Ga\n0.643699 0.356301 0.032576 Ga\n0.144229 0.144229 0.966317 Ga\n0.165513 0.580606 0.206714 O\n0.659763 0.908518 0.791362 O\n0.834487 0.419394 0.206714 O\n0.340237 0.091481 0.791362 O\n0.091481 0.340237 0.791362 O\n0.580606 0.165513 0.206714 O\n0.851886 0.851886 0.304888 O\n0.419394 0.834486 0.206714 O\n0.148114 0.148114 0.304888 O\n0.631355 0.368645 0.693219 O\n0.000000 0.000000 0.815079 O\n0.368645 0.631355 0.693219 O\n0.908519 0.659763 0.791362 O\n0.500000 0.500000 0.200312 O\n",
"nsites": 24,
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{
"id": "jvasp-59859",
"created_at": "2022-09-04T14:38:35.475921Z",
"updated_at": "2022-09-04T14:38:35.475948Z",
"structure_string": "Ba4 Ti4 Cu2 F28\n1.0\n5.225099 -0.002797 0.001717\n-2.608614 7.108687 -0.062475\n-0.004282 -0.517557 15.077795\nBa Ti Cu F\n4 4 2 28\ndirect\n0.765557 0.633285 0.382666 Ba\n0.867594 0.633475 0.882668 Ba\n0.232427 0.364741 0.616523 Ba\n0.132188 0.364888 0.116527 Ba\n0.869533 0.761052 0.130423 Ti\n0.130383 0.237259 0.868904 Ti\n0.891101 0.760914 0.630445 Ti\n0.106454 0.237100 0.368932 Ti\n0.499942 0.999123 0.999646 Cu\n0.498686 0.998835 0.499624 Cu\n0.000394 0.356068 0.780055 F\n0.254816 0.152597 0.976140 F\n0.054883 -0.008950 0.338903 F\n0.745018 0.845618 0.023166 F\n0.897310 0.152324 0.476147 F\n0.513202 0.136017 0.604720 F\n0.834691 0.268395 0.301291 F\n0.642433 0.642256 0.719345 F\n0.100159 0.845294 0.523161 F\n0.377340 0.861881 0.894558 F\n0.063952 0.007142 0.160375 F\n0.841191 0.266841 0.941503 F\n0.433369 0.268456 0.801232 F\n-0.000657 0.642229 0.219304 F\n0.679292 0.514151 0.075404 F\n0.566464 0.729817 0.198092 F\n0.834400 0.513903 0.575532 F\n0.355238 0.356029 0.280084 F\n0.935911 -0.008803 0.838909 F\n0.158713 0.731473 0.057837 F\n0.622524 0.136349 0.104742 F\n0.484064 0.861604 0.394528 F\n0.163015 0.483897 0.424045 F\n0.425241 0.266640 0.441498 F\n0.572397 0.731252 0.557817 F\n0.942695 0.007014 0.660337 F\n0.162932 0.729807 0.698147 F\n0.320631 0.484121 0.923949 F\n",
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],
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"formula_full": "Ba4 Ti4 Cu2 F28",
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},
{
"id": "jvasp-119144",
"created_at": "2022-09-04T14:38:35.495055Z",
"updated_at": "2022-09-04T14:38:35.495066Z",
"structure_string": "Sr2 Ca2 Ti4 O12\n1.0\n5.495092 0.000000 0.000000\n0.000000 5.522604 0.000000\n-0.000000 -0.000000 7.752269\nSr Ca Ti O\n2 2 4 12\ndirect\n0.252033 0.984309 0.500000 Sr\n0.747967 0.484310 0.500000 Sr\n0.244287 0.038409 -0.000000 Ca\n0.755713 0.538409 -0.000000 Ca\n0.253904 0.510445 0.755117 Ti\n0.746096 0.010446 0.244883 Ti\n0.253904 0.510445 0.244883 Ti\n0.746096 0.010446 0.755117 Ti\n0.679331 0.976887 -0.000000 O\n0.320669 0.476887 -0.000000 O\n0.968913 0.274443 0.789074 O\n0.031087 0.774443 0.210926 O\n0.528425 0.715742 0.272881 O\n0.968913 0.274443 0.210926 O\n0.528425 0.715742 0.727119 O\n0.471574 0.215742 0.272881 O\n0.202147 0.499128 0.500000 O\n0.031087 0.774443 0.789074 O\n0.471574 0.215742 0.727119 O\n0.797852 -0.000871 0.500000 O\n",
"nsites": 20,
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"volume": 235.25979004716015,
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{
"id": "jvasp-33121",
"created_at": "2022-09-04T14:38:35.509500Z",
"updated_at": "2022-09-04T14:38:35.509516Z",
"structure_string": "Ru2 C6 Br4 O6\n1.0\n6.250716 -0.046306 1.532111\n1.924410 5.947290 1.532111\n0.055275 0.039898 9.329919\nRu C Br O\n2 6 4 6\ndirect\n0.064221 0.064222 0.785849 Ru\n0.935779 0.935778 0.214151 Ru\n0.091445 0.717289 0.358778 C\n0.717289 0.091445 0.358778 C\n0.908555 0.282711 0.641222 C\n0.755453 0.755452 0.208412 C\n0.282711 0.908555 0.641222 C\n0.244547 0.244547 0.791588 C\n0.760288 0.239713 -0.000000 Br\n0.176912 0.176912 0.226386 Br\n0.823088 0.823088 0.773614 Br\n0.239713 0.760287 -0.000000 Br\n0.584431 0.192684 0.443494 O\n0.645105 0.645104 0.213581 O\n0.354895 0.354895 0.786419 O\n0.807316 0.415568 0.556506 O\n0.415569 0.807316 0.556506 O\n0.192684 0.584431 0.443494 O\n",
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"volume": 346.8974303243431,
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{
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"created_at": "2022-09-04T14:38:35.535924Z",
"updated_at": "2022-09-04T14:38:35.535947Z",
"structure_string": "Y1 Cu3 Sb4 O12\n1.0\n6.453046 0.000003 -2.281628\n-3.226467 5.588550 -2.281474\n-0.000118 -0.000014 6.844553\nY Cu Sb O\n1 3 4 12\ndirect\n0.999997 0.999996 0.999995 Y\n0.499997 0.999997 0.500001 Cu\n0.500000 0.500000 0.999997 Cu\n0.000003 0.500004 0.500001 Cu\n0.500001 0.000002 0.000002 Sb\n1.000000 0.000000 0.499999 Sb\n0.000000 0.500000 -0.000000 Sb\n0.499999 0.499999 0.499999 Sb\n0.706456 0.539283 0.832819 O\n0.167183 0.293532 0.460710 O\n0.539241 0.832797 0.706426 O\n0.706459 0.873633 0.167175 O\n0.126375 0.832812 0.293572 O\n0.167181 0.706474 0.873649 O\n0.293547 0.460718 0.167179 O\n0.832817 0.706472 0.539293 O\n0.873623 0.167185 0.706429 O\n0.832821 0.293532 0.126353 O\n0.460759 0.167201 0.293578 O\n0.293541 0.126366 0.832823 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Y",
"Cu",
"Sb",
"O"
],
"chemical_system": "Cu-O-Sb-Y",
"density": 6.448668102399094,
"density_atomic": 0.08102593995084255,
"volume": 246.83453239954704,
"volume_molar": 7.432361492694264,
"formula_full": "Y1 Cu3 Sb4 O12",
"formula_reduced": "YCu3(SbO3)4",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 2.26774616,
"spacegroup": 204
}
]
}