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{
"id": "jvasp-95402",
"created_at": "2022-09-04T14:35:52.516356Z",
"updated_at": "2022-09-04T14:35:52.516384Z",
"structure_string": "U2 Cr10 P6\n1.0\n3.751112 0.000000 0.000000\n0.000000 6.686621 -1.086188\n0.000000 0.164190 9.488717\nU Cr P\n2 10 6\ndirect\n0.250000 0.819916 0.216125 U\n0.750000 0.180083 0.783875 U\n0.750000 0.395308 0.513359 Cr\n0.250000 0.604692 0.486641 Cr\n0.750000 0.084494 0.101729 Cr\n0.750000 0.458825 0.068709 Cr\n0.250000 0.915506 0.898271 Cr\n0.750000 0.836115 0.490974 Cr\n0.250000 0.163885 0.509026 Cr\n0.750000 0.677426 0.719840 Cr\n0.250000 0.322573 0.280160 Cr\n0.250000 0.541175 0.931291 Cr\n0.250000 0.900207 0.651556 P\n0.250000 0.444396 0.688454 P\n0.750000 0.555604 0.311546 P\n0.250000 0.235969 0.022164 P\n0.750000 0.764030 0.977836 P\n0.750000 0.099792 0.348444 P\n",
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"volume": 238.66748524582977,
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{
"id": "jvasp-19388",
"created_at": "2022-09-04T14:38:35.021122Z",
"updated_at": "2022-09-04T14:38:35.021156Z",
"structure_string": "Ca4 Fe2 Sb2 O12\n1.0\n0.000000 5.474400 0.005246\n7.722236 0.000000 0.000000\n0.000000 -0.023183 -5.646269\nCa Fe Sb O\n4 2 2 12\ndirect\n0.481380 0.750000 0.431965 Ca\n0.518621 0.250000 0.568034 Ca\n0.005427 0.750000 0.955275 Ca\n-0.005427 0.250000 0.044725 Ca\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.295384 0.548899 0.697673 O\n0.578838 0.750000 0.023420 O\n0.704617 0.048898 0.302326 O\n0.107045 0.250000 0.464078 O\n0.192421 0.949367 0.208373 O\n0.807579 0.050633 0.791626 O\n0.192421 0.550634 0.208373 O\n0.295384 0.951102 0.697673 O\n0.892956 0.750000 0.535922 O\n0.704617 0.451102 0.302326 O\n0.807579 0.449367 0.791626 O\n0.421162 0.250000 0.976579 O\n",
"nsites": 20,
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"elements": [
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"Sb",
"O"
],
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"density": 4.9220403906799755,
"density_atomic": 0.08378968205138203,
"volume": 238.69287375664555,
"volume_molar": 7.187210420857147,
"formula_full": "Ca4 Fe2 Sb2 O12",
"formula_reduced": "Ca2FeSbO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.004541344,
"spacegroup": 11
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{
"id": "jvasp-3960",
"created_at": "2022-09-04T14:36:36.016430Z",
"updated_at": "2022-09-04T14:36:36.016454Z",
"structure_string": "Rb2 Pd1 Cl6\n1.0\n6.030102 -0.000000 3.481481\n2.010034 5.685235 3.481481\n0.000000 0.000000 6.962963\nRb Pd Cl\n2 1 6\ndirect\n0.749999 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Pd\n0.238564 0.761436 0.761435 Cl\n0.238564 0.761436 0.238564 Cl\n0.761435 0.238565 0.761435 Cl\n0.761435 0.238565 0.238564 Cl\n0.761434 0.761436 0.238564 Cl\n0.238564 0.238565 0.761435 Cl\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Cl-Pd-Rb",
"density": 3.4091274579235846,
"density_atomic": 0.037702950913378025,
"volume": 238.70810591662618,
"volume_molar": 15.972597937587908,
"formula_full": "Rb2 Pd1 Cl6",
"formula_reduced": "Rb2PdCl6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.046703126111111,
"spacegroup": 225
},
{
"id": "jvasp-52418",
"created_at": "2022-09-04T14:37:43.512857Z",
"updated_at": "2022-09-04T14:37:43.512882Z",
"structure_string": "Fe3 P1 H6 Pb1 S1 O14\n1.0\n3.511207 2.027196 5.590373\n-3.511207 2.027196 5.590373\n0.000000 -4.054392 5.590373\nFe P H Pb S O\n3 1 6 1 1 14\ndirect\n0.004441 0.004441 0.501025 Fe\n0.004441 0.501025 0.004441 Fe\n0.501025 0.004441 0.004441 Fe\n0.310787 0.310787 0.310786 P\n0.317457 0.706262 0.317456 H\n0.706262 0.317457 0.317456 H\n0.317458 0.317458 0.706261 H\n0.689762 0.689762 0.294435 H\n0.294436 0.689763 0.689761 H\n0.689763 0.294436 0.689761 H\n0.998659 0.998659 0.998657 Pb\n0.695198 0.695198 0.695196 S\n0.159027 0.521648 0.159027 O\n0.881903 0.265873 0.265873 O\n0.739372 0.121573 0.739370 O\n0.739372 0.739372 0.121572 O\n0.121573 0.739372 0.739370 O\n0.159027 0.159027 0.521647 O\n0.607479 0.607479 0.607477 O\n0.839640 0.491858 0.839638 O\n0.839640 0.839640 0.491857 O\n0.491858 0.839640 0.839638 O\n0.402329 0.402329 0.402328 O\n0.265874 0.265874 0.881902 O\n0.521648 0.159027 0.159027 O\n0.265873 0.881903 0.265873 O\n",
"nsites": 26,
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"elements": [
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"H",
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"O"
],
"chemical_system": "Fe-H-O-P-Pb-S",
"density": 4.644722342411347,
"density_atomic": 0.10890031539343877,
"volume": 238.750456378995,
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"formula_full": "Fe3 P1 H6 Pb1 S1 O14",
"formula_reduced": "Fe3PH6PbSO14",
"formula_anonymous": "ABCD3E6F14",
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"spacegroup": 160
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{
"id": "jvasp-43521",
"created_at": "2022-09-04T14:37:20.078737Z",
"updated_at": "2022-09-04T14:37:20.078754Z",
"structure_string": "Lu4 Sc4 O12\n1.0\n0.000000 5.339623 0.001647\n5.657658 0.000000 0.000000\n0.000000 -5.336168 -7.905453\nLu Sc O\n4 4 12\ndirect\n0.727151 0.935105 0.749921 Lu\n0.272846 0.435105 0.750078 Lu\n0.727152 0.564896 0.249921 Lu\n0.272847 0.064896 0.250078 Lu\n0.499999 0.500000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n-0.000000 0.000000 0.500000 Sc\n0.500000 0.000000 -0.000000 Sc\n0.613395 0.808853 0.426046 O\n0.386604 0.308853 0.073953 O\n0.738438 0.308788 0.425863 O\n0.108391 0.065868 0.749993 O\n0.891607 0.934132 0.250007 O\n0.738438 0.191212 0.925862 O\n0.613394 0.691147 0.926046 O\n0.386604 0.191147 0.573953 O\n0.261561 0.808788 0.074137 O\n0.108392 0.434132 0.249993 O\n0.261560 0.691213 0.574137 O\n0.891607 0.565868 0.750006 O\n",
"nsites": 20,
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"elements": [
"Lu",
"Sc",
"O"
],
"chemical_system": "Lu-O-Sc",
"density": 7.453022101318286,
"density_atomic": 0.08376187278037342,
"volume": 238.7721207289706,
"volume_molar": 7.189596602967874,
"formula_full": "Lu4 Sc4 O12",
"formula_reduced": "LuScO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-66495",
"created_at": "2022-09-04T14:35:58.678610Z",
"updated_at": "2022-09-04T14:35:58.678645Z",
"structure_string": "Ba4 Pb1 W1\n1.0\n-0.000000 4.924169 4.924169\n4.924169 0.000000 4.924169\n4.924169 4.924169 -0.000000\nBa Pb W\n4 1 1\ndirect\n0.125305 0.624898 0.624898 Ba\n0.624898 0.624898 0.624898 Ba\n0.624898 0.125305 0.624898 Ba\n0.624898 0.624898 0.125305 Ba\n0.250000 0.250000 0.250000 Pb\n0.000000 0.000000 0.000000 W\n",
"nsites": 6,
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"elements": [
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"Pb",
"W"
],
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"density": 6.538962666851239,
"density_atomic": 0.025125945044454732,
"volume": 238.79698810867984,
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"formula_full": "Ba4 Pb1 W1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-106974",
"created_at": "2022-09-04T14:36:57.918470Z",
"updated_at": "2022-09-04T14:36:57.918496Z",
"structure_string": "Pr6 Ag2\n1.0\n7.139254 -0.000000 0.000000\n-3.569627 6.182775 0.000000\n-0.000000 -0.000000 5.410257\nPr Ag\n6 2\ndirect\n0.175479 0.350959 0.250000 Pr\n0.649040 0.824522 0.250000 Pr\n0.175479 0.824522 0.250000 Pr\n0.824520 0.649041 0.750000 Pr\n0.350959 0.175479 0.750000 Pr\n0.824520 0.175479 0.750000 Pr\n0.333333 0.666667 0.750000 Ag\n0.666666 0.333334 0.250000 Ag\n",
"nsites": 8,
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"elements": [
"Pr",
"Ag"
],
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"density": 7.378786145816115,
"density_atomic": 0.03349930644218147,
"volume": 238.81091430378405,
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"formula_full": "Pr6 Ag2",
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"spacegroup": 194
},
{
"id": "jvasp-90782",
"created_at": "2022-09-04T14:36:00.965528Z",
"updated_at": "2022-09-04T14:36:00.965551Z",
"structure_string": "Sr2 Mg6\n1.0\n7.187371 0.000000 0.000000\n-3.593686 6.224446 0.000000\n0.000000 -0.000000 5.339219\nSr Mg\n2 6\ndirect\n0.333333 0.666667 0.250000 Sr\n0.666667 0.333333 0.750000 Sr\n0.301557 0.150778 0.250000 Mg\n0.849222 0.150778 0.250000 Mg\n0.849221 0.698443 0.250000 Mg\n0.698442 0.849222 0.750000 Mg\n0.150778 0.301558 0.750000 Mg\n0.150778 0.849222 0.750000 Mg\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.232031524553514,
"density_atomic": 0.033492031086713274,
"volume": 238.86279035414202,
"volume_molar": 17.980816822987666,
"formula_full": "Sr2 Mg6",
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"spacegroup": 194
},
{
"id": "jvasp-22664",
"created_at": "2022-09-04T14:37:07.989677Z",
"updated_at": "2022-09-04T14:37:07.989699Z",
"structure_string": "Se4 Br4\n1.0\n4.075323 -0.077307 -0.000000\n-1.031978 3.943253 -0.000000\n0.000000 0.000000 14.938059\nSe Br\n4 4\ndirect\n0.686847 0.955995 0.550403 Se\n0.455996 0.186848 0.050403 Se\n0.186848 0.455996 0.949597 Se\n0.955995 0.686847 0.449597 Se\n0.932842 0.049511 0.831035 Br\n0.432842 0.549511 0.668965 Br\n0.049511 0.932842 0.168965 Br\n0.549511 0.432842 0.331035 Br\n",
"nsites": 8,
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"density_atomic": 0.03349195882376409,
"volume": 238.8633057294825,
"volume_molar": 17.980855618773226,
"formula_full": "Se4 Br4",
"formula_reduced": "SeBr",
"formula_anonymous": "AB",
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"spacegroup": 41
},
{
"id": "jvasp-109440",
"created_at": "2022-09-04T14:38:19.318427Z",
"updated_at": "2022-09-04T14:38:19.318452Z",
"structure_string": "Li2 Sc1 Cu1 Cl6\n1.0\n6.031410 -0.000000 3.482236\n2.010470 5.686468 3.482236\n-0.000000 -0.000000 6.964472\nLi Sc Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Cu\n0.749690 0.250310 0.250310 Cl\n0.250310 0.250310 0.749690 Cl\n0.250310 0.749690 0.749690 Cl\n0.250310 0.749690 0.250310 Cl\n0.749690 0.250310 0.749690 Cl\n0.749690 0.749690 0.250311 Cl\n",
"nsites": 10,
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],
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"density_atomic": 0.04186492832956209,
"volume": 238.86342098282535,
"volume_molar": 14.384691435737118,
"formula_full": "Li2 Sc1 Cu1 Cl6",
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"spacegroup": 225
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{
"id": "jvasp-18356",
"created_at": "2022-09-04T14:38:09.462003Z",
"updated_at": "2022-09-04T14:38:09.462033Z",
"structure_string": "U2 Br6\n1.0\n3.975473 -6.885722 0.000000\n3.975473 6.885722 0.000000\n0.000000 -0.000000 4.363226\nU Br\n2 6\ndirect\n0.666667 0.333333 0.750001 U\n0.333333 0.666667 0.250000 U\n0.298415 0.914956 0.750001 Br\n0.383458 0.298415 0.250000 Br\n0.701584 0.085043 0.250000 Br\n0.616541 0.701584 0.750001 Br\n0.085043 0.383458 0.750001 Br\n0.914956 0.616541 0.250000 Br\n",
"nsites": 8,
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"elements": [
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"density": 6.641948875221966,
"density_atomic": 0.03348991072264092,
"volume": 238.87791359776858,
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"formula_full": "U2 Br6",
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"spacegroup": 176
},
{
"id": "jvasp-21070",
"created_at": "2022-09-04T14:37:29.877480Z",
"updated_at": "2022-09-04T14:37:29.877490Z",
"structure_string": "Ho4 Co4 Sn4\n1.0\n4.568081 -0.000000 0.000000\n0.000000 7.165350 0.000000\n0.000000 0.000000 7.298091\nHo Co Sn\n4 4 4\ndirect\n0.250000 0.477571 0.700832 Ho\n0.250000 0.977571 0.799168 Ho\n0.750000 0.022429 0.200832 Ho\n0.750000 0.522429 0.299168 Ho\n0.750000 0.835522 0.561666 Co\n0.250000 0.164478 0.438333 Co\n0.750000 0.335522 0.938333 Co\n0.250000 0.664478 0.061667 Co\n0.750000 0.701533 0.894915 Sn\n0.250000 0.798467 0.394915 Sn\n0.250000 0.298467 0.105085 Sn\n0.750000 0.201533 0.605085 Sn\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Co-Ho-Sn",
"density": 9.525381823682794,
"density_atomic": 0.050234347644872765,
"volume": 238.88037891589494,
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"formula_full": "Ho4 Co4 Sn4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
}
]
}