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{
"id": "jvasp-58180",
"created_at": "2022-09-04T14:37:05.378375Z",
"updated_at": "2022-09-04T14:37:05.378407Z",
"structure_string": "Zn4 Co2 Ir2 O12\n1.0\n0.000000 5.105404 0.011847\n5.126065 0.000000 0.000000\n0.000000 -5.087490 -7.544217\nZn Co Ir O\n4 2 2 12\ndirect\n0.241795 0.032555 0.249758 Zn\n0.758204 0.532555 0.250241 Zn\n0.241795 0.467446 0.749759 Zn\n0.758204 0.967446 0.750242 Zn\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Ir\n0.499999 0.000000 -0.000000 Ir\n0.766287 0.183992 0.936326 O\n0.617797 0.671319 0.936349 O\n0.233712 0.683993 0.563674 O\n0.869693 0.915491 0.254276 O\n0.130306 0.084510 0.745724 O\n0.233712 0.816009 0.063674 O\n0.382202 0.328682 0.063651 O\n0.617797 0.828683 0.436348 O\n0.382202 0.171318 0.563652 O\n0.869693 0.584510 0.754277 O\n0.766287 0.316008 0.436326 O\n0.130306 0.415491 0.245723 O\n",
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{
"id": "jvasp-106195",
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"updated_at": "2022-09-04T14:36:51.575317Z",
"structure_string": "Rb2 Cu1 Mo1 Cl6\n1.0\n6.099796 0.000000 3.521719\n2.033265 5.750944 3.521719\n0.000000 0.000000 7.043438\nRb Cu Mo Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Mo\n0.752488 0.247512 0.247512 Cl\n0.247513 0.247512 0.752488 Cl\n0.247513 0.752487 0.752488 Cl\n0.247513 0.752487 0.247513 Cl\n0.752488 0.247512 0.752488 Cl\n0.752489 0.752487 0.247512 Cl\n",
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{
"id": "jvasp-33064",
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"updated_at": "2022-09-04T14:37:05.281591Z",
"structure_string": "Si2 H12 N4 F8\n1.0\n4.968381 0.000000 -0.533674\n0.000000 7.159268 0.000000\n-0.349797 0.000000 6.546509\nSi H N F\n2 12 4 8\ndirect\n-0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.229830 0.830011 0.310025 H\n0.770170 0.169990 0.689976 H\n0.229829 0.669990 0.810025 H\n0.208677 0.060415 0.357381 H\n0.791323 0.560415 0.142620 H\n0.770170 0.330011 0.189976 H\n0.208677 0.439585 0.857381 H\n0.443516 0.980690 0.223293 H\n0.556484 0.480690 0.276707 H\n0.556484 0.019310 0.776707 H\n0.443515 0.519311 0.723293 H\n0.791322 0.939585 0.642620 H\n0.246967 0.962117 0.250268 N\n0.753033 0.462117 0.249733 N\n0.246966 0.537884 0.750268 N\n0.753032 0.037884 0.749733 N\n0.243854 0.571122 0.358610 F\n0.113921 0.274797 0.497534 F\n0.886079 0.774798 0.002466 F\n0.886079 0.725203 0.502466 F\n0.113920 0.225203 0.997534 F\n0.756145 0.428878 0.641391 F\n0.243854 0.928878 0.858610 F\n0.756145 0.071122 0.141391 F\n",
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{
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"created_at": "2022-09-04T14:37:04.922880Z",
"updated_at": "2022-09-04T14:37:04.922907Z",
"structure_string": "Li1 Mg1 Sn1 Pt1\n1.0\n3.972215 0.000000 2.293359\n1.324071 3.745040 2.293359\n0.000000 -0.000000 4.586719\nLi Mg Sn Pt\n1 1 1 1\ndirect\n0.750001 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Pt\n",
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],
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{
"id": "jvasp-107323",
"created_at": "2022-09-04T14:37:03.076440Z",
"updated_at": "2022-09-04T14:37:03.076461Z",
"structure_string": "La1 Ce1 Si4 Pd4\n1.0\n4.273540 0.000000 0.000000\n0.000000 4.273540 0.000000\n0.000000 0.000000 9.964060\nLa Ce Si Pd\n1 1 4 4\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.118095 Si\n0.000000 0.000000 0.620493 Si\n0.000000 0.000000 0.379507 Si\n0.500000 0.500000 0.881905 Si\n-0.000000 0.500000 0.246984 Pd\n0.500000 -0.000000 0.753016 Pd\n0.500000 -0.000000 0.246984 Pd\n-0.000000 0.500000 0.753016 Pd\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
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"density_atomic": 0.05495258407833806,
"volume": 181.97506391591025,
"volume_molar": 10.958794497116084,
"formula_full": "La1 Ce1 Si4 Pd4",
"formula_reduced": "LaCe(SiPd)4",
"formula_anonymous": "ABC4D4",
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"spacegroup": 123
},
{
"id": "jvasp-107109",
"created_at": "2022-09-04T14:37:03.083492Z",
"updated_at": "2022-09-04T14:37:03.083515Z",
"structure_string": "K2 Li1 Ce1 Cl6\n1.0\n6.384243 -0.000000 3.685945\n2.128081 6.019122 3.685945\n-0.000000 -0.000000 7.371889\nK Li Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.739508 0.260491 0.260491 Cl\n0.260491 0.260491 0.739508 Cl\n0.260491 0.739508 0.739508 Cl\n0.260491 0.739508 0.260491 Cl\n0.739508 0.260491 0.739508 Cl\n0.739508 0.739508 0.260491 Cl\n",
"nsites": 10,
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],
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"volume": 283.28354095386845,
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"formula_full": "K2 Li1 Ce1 Cl6",
"formula_reduced": "K2LiCeCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-30159",
"created_at": "2022-09-04T14:36:50.405576Z",
"updated_at": "2022-09-04T14:36:50.405608Z",
"structure_string": "Mn2 P4 H16 O20\n1.0\n5.273410 0.000000 -0.341566\n0.000000 10.255596 0.000000\n0.132836 0.000000 7.174987\nMn P H O\n2 4 16 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.255999 0.716237 0.161253 P\n0.755999 0.783763 0.661253 P\n0.744002 0.283763 0.838746 P\n0.244002 0.216237 0.338747 P\n0.152562 0.106234 0.599202 H\n0.847439 0.893766 0.400798 H\n0.347439 0.606235 0.900799 H\n0.173836 0.450529 0.779606 H\n0.673836 0.049471 0.279606 H\n0.826164 0.549471 0.220394 H\n0.326165 0.950529 0.720394 H\n0.652561 0.393766 0.099201 H\n0.116518 0.274090 0.989663 H\n0.383483 0.774090 0.510338 H\n0.883483 0.725910 0.010337 H\n0.059113 0.576314 0.677099 H\n0.559113 0.923687 0.177099 H\n0.940887 0.423687 0.322900 H\n0.440888 0.076313 0.822901 H\n0.616517 0.225910 0.489662 H\n0.529976 0.172962 0.382964 O\n0.426914 0.643022 0.021672 O\n0.926914 0.856979 0.521672 O\n0.274389 0.034113 0.780458 O\n0.073086 0.143022 0.478327 O\n0.029977 0.327038 0.882964 O\n0.774388 0.465887 0.280457 O\n0.573087 0.356979 0.978327 O\n0.470024 0.827039 0.617036 O\n0.834568 0.831362 0.856730 O\n0.165432 0.168638 0.143270 O\n0.665433 0.331362 0.643270 O\n0.334568 0.668639 0.356730 O\n0.226197 0.363863 0.363335 O\n0.726197 0.136138 0.863335 O\n0.773804 0.636138 0.636665 O\n0.273804 0.863863 0.136665 O\n0.725612 0.965887 0.219541 O\n0.970024 0.672962 0.117036 O\n0.225612 0.534114 0.719542 O\n",
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"formula_full": "Mn2 P4 H16 O20",
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{
"id": "jvasp-101934",
"created_at": "2022-09-04T14:37:03.095972Z",
"updated_at": "2022-09-04T14:37:03.095993Z",
"structure_string": "Zr1 H6 C5 O4\n1.0\n5.497436 -0.014742 -1.405059\n-3.167713 4.713046 -1.371519\n0.031213 0.159886 6.450794\nZr H C O\n1 6 5 4\ndirect\n0.253647 0.260803 0.234471 Zr\n0.612745 0.820912 0.097249 H\n0.802809 0.930891 0.747309 H\n-0.002875 0.918415 0.526710 H\n0.651866 0.254387 -0.002682 H\n0.513033 0.415015 0.907649 H\n0.132489 0.683761 0.703921 H\n0.842915 0.978584 0.931521 C\n0.043925 0.078545 0.454649 C\n0.949497 0.484047 0.562191 C\n0.244368 0.627395 0.224003 C\n0.003478 0.281140 0.491772 C\n0.260410 0.832448 0.208524 O\n0.705039 0.460481 0.475087 O\n0.482814 0.272755 0.976164 O\n0.581326 0.777529 0.933379 O\n",
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],
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"volume": 168.96115965417798,
"volume_molar": 6.35942429006433,
"formula_full": "Zr1 H6 C5 O4",
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{
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"created_at": "2022-09-04T14:37:03.098724Z",
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"structure_string": "Li2 Co1 Ni1 O4\n1.0\n-5.024229 0.160403 -0.000000\n-1.484802 2.374060 2.800142\n-1.484802 2.374060 -2.800142\nLi Co Ni O\n2 1 1 4\ndirect\n0.500000 0.750000 0.250000 Li\n-0.000001 0.500000 0.500000 Li\n0.500000 0.250000 0.750000 Co\n0.000000 0.000000 0.000000 Ni\n0.957097 0.021451 0.521451 O\n0.456108 0.771946 0.771946 O\n0.543892 0.228054 0.228054 O\n0.042902 0.478549 0.978548 O\n",
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"formula_full": "Li2 Co1 Ni1 O4",
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{
"id": "jvasp-104108",
"created_at": "2022-09-04T14:36:45.211648Z",
"updated_at": "2022-09-04T14:36:45.211670Z",
"structure_string": "H6 C4 N2 O2\n1.0\n3.649728 0.000000 -1.207453\n0.000000 6.906169 0.000000\n-0.169025 0.000000 4.477735\nH C N O\n6 4 2 2\ndirect\n0.293989 0.842976 0.774293 H\n0.706010 0.342976 0.225709 H\n0.865891 0.041770 0.156676 H\n0.134109 0.541770 0.843326 H\n0.355833 0.034293 0.304952 H\n0.644166 0.534293 0.695050 H\n0.109418 0.037678 0.375325 C\n0.890581 0.537678 0.624676 C\n0.137593 0.216457 0.581030 C\n0.862406 0.716457 0.418972 C\n0.095244 0.862716 0.553086 N\n0.904755 0.362716 0.446916 N\n0.373557 0.222110 0.856652 O\n0.626442 0.722110 0.143349 O\n",
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},
{
"id": "jvasp-107389",
"created_at": "2022-09-04T14:36:51.563224Z",
"updated_at": "2022-09-04T14:36:51.563242Z",
"structure_string": "K1 Rb2 Co1 F6\n1.0\n5.320036 -0.000000 3.071524\n1.773345 5.015778 3.071524\n-0.000000 -0.000000 6.143049\nK Rb Co F\n1 2 1 6\ndirect\n0.500001 0.500000 0.499999 K\n0.750001 0.750000 0.749998 Rb\n0.250000 0.250000 0.249999 Rb\n0.000000 0.000000 0.000000 Co\n0.785528 0.214473 0.214472 F\n0.785528 0.785527 0.214471 F\n0.214473 0.214473 0.785527 F\n0.214474 0.785527 0.785526 F\n0.785528 0.214473 0.785526 F\n0.214474 0.785527 0.214472 F\n",
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],
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"volume": 163.92185378241004,
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"formula_full": "K1 Rb2 Co1 F6",
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{
"id": "jvasp-105002",
"created_at": "2022-09-04T14:36:46.099280Z",
"updated_at": "2022-09-04T14:36:46.099306Z",
"structure_string": "K2 Tl1 Ga1 Br6\n1.0\n6.873948 -0.000000 3.968676\n2.291316 6.480820 3.968676\n-0.000000 -0.000000 7.937351\nK Tl Ga Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n0.771855 0.228145 0.228146 Br\n0.228146 0.228145 0.771855 Br\n0.228146 0.771855 0.771855 Br\n0.228146 0.771855 0.228146 Br\n0.771855 0.228145 0.771855 Br\n0.771855 0.771855 0.228146 Br\n",
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],
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}
]
}