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"results": [
{
"id": "jvasp-43143",
"created_at": "2022-09-04T14:37:45.858698Z",
"updated_at": "2022-09-04T14:37:45.858724Z",
"structure_string": "Cr2 Sb2 P4 O16\n1.0\n0.000000 4.826683 -0.377025\n5.785006 0.000000 0.000000\n0.000000 0.806822 -10.925514\nCr Sb P O\n2 2 4 16\ndirect\n0.563279 0.250000 0.198681 Cr\n0.436720 0.750000 0.801318 Cr\n0.019941 0.750000 0.265966 Sb\n0.980058 0.250000 0.734033 Sb\n0.621326 0.750000 0.066875 P\n0.094952 0.250000 0.376654 P\n0.905047 0.750000 0.623345 P\n0.378673 0.250000 0.933124 P\n0.245090 0.035892 0.875691 O\n0.245090 0.464108 0.875691 O\n0.716399 0.543583 0.690491 O\n0.716399 0.956418 0.690491 O\n0.188035 0.750000 0.669877 O\n0.085177 0.250000 0.513184 O\n0.914822 0.750000 0.486815 O\n0.754909 0.535893 0.124308 O\n0.283600 0.456418 0.309509 O\n0.283600 0.043583 0.309509 O\n0.698329 0.250000 0.893485 O\n0.754909 0.964108 0.124308 O\n0.301670 0.750000 0.106515 O\n0.316198 0.250000 0.073874 O\n0.811964 0.250000 0.330122 O\n0.683801 0.750000 0.926126 O\n",
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"formula_full": "Cr2 Sb2 P4 O16",
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{
"id": "jvasp-110376",
"created_at": "2022-09-04T14:38:39.353268Z",
"updated_at": "2022-09-04T14:38:39.353295Z",
"structure_string": "Rb2 Na1 Ce1 F6\n1.0\n5.556990 0.000000 3.208329\n1.852330 5.239180 3.208329\n-0.000000 -0.000000 6.416659\nRb Na Ce F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ce\n0.748605 0.251395 0.251395 F\n0.251395 0.251395 0.748605 F\n0.251395 0.748605 0.748605 F\n0.251395 0.748605 0.251395 F\n0.748605 0.251395 0.748605 F\n0.748605 0.748605 0.251395 F\n",
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"volume": 186.81506486307333,
"volume_molar": 11.250266166939578,
"formula_full": "Rb2 Na1 Ce1 F6",
"formula_reduced": "Rb2NaCeF6",
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{
"id": "jvasp-9520",
"created_at": "2022-09-04T14:37:11.090801Z",
"updated_at": "2022-09-04T14:37:11.090811Z",
"structure_string": "Mg2 Ni2 P2 O10\n1.0\n5.260443 -0.144592 0.410557\n-1.417056 5.128393 -0.070905\n-1.082326 -1.968729 5.941767\nMg Ni P O\n2 2 2 10\ndirect\n0.886534 0.725582 0.258560 Mg\n0.114655 0.277053 0.727687 Mg\n0.500593 0.001336 0.493147 Ni\n0.500577 0.001326 -0.006853 Ni\n0.237754 0.354866 0.238955 P\n0.763432 0.647812 0.747326 P\n0.523496 0.371403 0.179812 O\n0.180618 0.154418 0.385872 O\n0.477697 0.631255 0.806490 O\n0.820536 0.848220 0.600380 O\n0.775730 0.362936 0.604069 O\n-0.026854 0.734057 0.955056 O\n0.225464 0.639729 0.382256 O\n0.028068 0.268712 0.031223 O\n0.385335 0.076534 0.757532 O\n0.615849 0.926128 0.228761 O\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.09891436595364943,
"volume": 161.75607906638643,
"volume_molar": 6.088236730771678,
"formula_full": "Mg2 Ni2 P2 O10",
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"spacegroup": 2
},
{
"id": "jvasp-28753",
"created_at": "2022-09-04T14:37:58.143951Z",
"updated_at": "2022-09-04T14:37:58.143975Z",
"structure_string": "Mo4 Se2 S6\n1.0\n3.223175 0.000000 0.000000\n-1.611587 2.791353 -0.000020\n0.000000 -0.000236 34.019578\nMo Se S\n4 2 6\ndirect\n0.333307 0.666617 0.096709 Mo\n0.333320 0.666642 0.468734 Mo\n0.666677 0.333355 0.279351 Mo\n0.666691 0.333383 0.658123 Mo\n0.666635 0.333273 0.418443 Se\n0.666675 0.333350 0.519025 Se\n0.333333 0.666671 0.325121 S\n0.333363 0.666730 0.703836 S\n0.666641 0.333285 0.050993 S\n0.666643 0.333288 0.142466 S\n0.333348 0.666699 0.233601 S\n0.333345 0.666693 0.612349 S\n",
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"density": 3.9825295191485135,
"density_atomic": 0.039206102993102454,
"volume": 306.0747966231473,
"volume_molar": 15.360212569608048,
"formula_full": "Mo4 Se2 S6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 156
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{
"id": "jvasp-90121",
"created_at": "2022-09-04T14:36:14.550486Z",
"updated_at": "2022-09-04T14:36:14.550509Z",
"structure_string": "Ti4 H5\n1.0\n4.229037 0.000000 0.000000\n0.000000 4.229037 0.000000\n0.000000 0.000000 4.581202\nTi H\n4 5\ndirect\n0.242982 0.257019 0.253659 Ti\n0.757019 0.742982 0.253659 Ti\n0.757019 0.257019 0.746341 Ti\n0.242982 0.742982 0.746341 Ti\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.500000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n",
"nsites": 9,
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"volume": 81.93367055319476,
"volume_molar": 5.482401078386732,
"formula_full": "Ti4 H5",
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"formula_anonymous": "A4B5",
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"spacegroup": 111
},
{
"id": "jvasp-110036",
"created_at": "2022-09-04T14:38:17.510224Z",
"updated_at": "2022-09-04T14:38:17.510252Z",
"structure_string": "Sr3 Ag1\n1.0\n5.366740 -0.000000 0.000000\n0.000000 5.366740 0.000000\n-0.000000 -0.000000 5.366740\nSr Ag\n3 1\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"density_atomic": 0.02587785792325032,
"volume": 154.57229929399003,
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"formula_full": "Sr3 Ag1",
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},
{
"id": "jvasp-50024",
"created_at": "2022-09-04T14:37:09.273323Z",
"updated_at": "2022-09-04T14:37:09.273340Z",
"structure_string": "Sr4 Ca4 I16\n1.0\n0.000000 9.493095 0.047013\n7.323866 0.000000 0.000000\n0.000000 -9.089397 -15.283017\nSr Ca I\n4 4 16\ndirect\n0.252287 0.404935 0.630213 Sr\n0.252287 0.095066 0.130213 Sr\n0.747712 0.904935 0.869787 Sr\n0.747712 0.595066 0.369787 Sr\n0.249508 0.095448 0.871989 Ca\n0.249508 0.404552 0.371989 Ca\n0.750492 0.595448 0.628011 Ca\n0.750492 0.904552 0.128011 Ca\n0.007520 0.251008 0.430488 I\n0.007520 0.248993 0.930488 I\n0.492849 0.736162 0.171703 I\n0.497365 0.737146 0.435281 I\n0.492849 0.763838 0.671704 I\n0.502634 0.237146 0.064719 I\n0.497365 0.762854 0.935282 I\n-0.007520 0.751008 0.069512 I\n0.502634 0.262854 0.564719 I\n0.507151 0.263838 0.828297 I\n0.007454 0.748505 0.815413 I\n-0.007520 0.748993 0.569512 I\n0.992546 0.251495 0.184587 I\n0.992546 0.248505 0.684587 I\n0.507151 0.236162 0.328297 I\n0.007454 0.751496 0.315413 I\n",
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"elements": [
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"density": 3.9831120251865584,
"density_atomic": 0.022653481874381733,
"volume": 1059.4397864789612,
"volume_molar": 26.58373133716937,
"formula_full": "Sr4 Ca4 I16",
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"spacegroup": 14
},
{
"id": "jvasp-48695",
"created_at": "2022-09-04T14:35:48.251079Z",
"updated_at": "2022-09-04T14:35:48.251104Z",
"structure_string": "Na8 Mn4 O12\n1.0\n5.389704 0.005260 -0.001787\n-1.666044 5.125801 0.000257\n-1.858536 -2.565086 8.986341\nNa Mn O\n8 4 12\ndirect\n0.993498 0.494219 0.987823 Na\n0.421948 0.422667 0.844705 Na\n0.826910 0.327594 0.654588 Na\n0.255351 0.256060 0.511470 Na\n0.743493 0.744202 0.487826 Na\n0.671949 0.172606 0.344701 Na\n0.576903 0.577550 0.154593 Na\n0.505298 0.006007 0.011465 Na\n0.165211 0.665923 0.331244 Mn\n0.083604 0.084324 0.168049 Mn\n0.915203 0.915944 0.831244 Mn\n0.333608 0.834345 0.668049 Mn\n0.803416 0.804140 0.999647 O\n0.657439 0.109918 0.813239 O\n0.154941 0.703960 0.813236 O\n0.591367 0.640381 0.686059 O\n0.093857 0.046330 0.686050 O\n0.445402 0.946119 0.499643 O\n0.053423 0.554142 0.499648 O\n0.953226 0.905668 0.313242 O\n0.359182 0.408158 0.313237 O\n0.295587 0.844566 0.186050 O\n0.889629 0.342075 0.186055 O\n0.195397 0.196120 0.999645 O\n",
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"volume": 248.31924102106117,
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"formula_full": "Na8 Mn4 O12",
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"spacegroup": 70
},
{
"id": "jvasp-111852",
"created_at": "2022-09-04T14:38:53.638659Z",
"updated_at": "2022-09-04T14:38:53.638694Z",
"structure_string": "Dy2 Mg2 Mn2 S8\n1.0\n6.587107 -0.163637 4.068159\n2.172711 6.066658 3.716712\n0.063376 -0.125871 7.642337\nDy Mg Mn S\n2 2 2 8\ndirect\n0.500001 0.500000 0.499998 Dy\n-0.000000 0.499999 0.500001 Dy\n0.871546 0.878454 0.878458 Mg\n0.128457 0.121545 0.121542 Mg\n0.500001 0.499999 0.000000 Mn\n0.500003 -0.000002 0.500001 Mn\n0.716334 0.745985 0.768466 S\n0.259366 0.234250 0.725754 S\n0.280631 0.725744 0.234254 S\n0.730784 0.231535 0.254015 S\n0.719368 0.274254 0.765747 S\n0.269218 0.768466 0.745982 S\n0.283666 0.254017 0.231533 S\n0.740636 0.765748 0.274247 S\n",
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"volume": 308.4844812233885,
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"formula_full": "Dy2 Mg2 Mn2 S8",
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{
"id": "jvasp-8826",
"created_at": "2022-09-04T14:37:02.147148Z",
"updated_at": "2022-09-04T14:37:02.147168Z",
"structure_string": "Na2 Ce1 O3\n1.0\n4.565309 0.000000 0.000000\n-0.000000 4.565309 0.000000\n0.000000 0.000000 4.682047\nNa Ce O\n2 1 3\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:12.657593Z",
"updated_at": "2022-09-04T14:38:12.657616Z",
"structure_string": "Ti4 Al2 C2\n1.0\n1.536690 -2.661624 0.000000\n1.536690 2.661624 0.000000\n0.000000 0.000000 13.731026\nTi Al C\n4 2 2\ndirect\n0.333333 0.666667 0.916339 Ti\n0.666667 0.333333 0.416339 Ti\n0.666667 0.333333 0.083661 Ti\n0.333333 0.666667 0.583661 Ti\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Ti4 Al2 C2",
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{
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"created_at": "2022-09-04T14:38:12.130483Z",
"updated_at": "2022-09-04T14:38:12.130507Z",
"structure_string": "W2 Cl4 O4\n1.0\n3.889499 0.000000 0.000000\n0.000000 7.989605 0.000000\n0.000000 0.000000 7.692807\nW Cl O\n2 4 4\ndirect\n0.947930 0.000000 0.485605 W\n0.052071 0.000000 0.985605 W\n0.016746 0.714296 0.452773 Cl\n0.016746 0.285705 0.452773 Cl\n0.983255 0.714296 0.952774 Cl\n0.983255 0.285705 0.952774 Cl\n0.491884 0.000000 0.469394 O\n0.508117 0.000000 0.969394 O\n0.993736 0.000000 0.717456 O\n0.006264 0.000000 0.217455 O\n",
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"volume": 239.05829055797926,
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"formula_full": "W2 Cl4 O4",
"formula_reduced": "W(ClO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 26
}
]
}