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{
"id": "jvasp-45925",
"created_at": "2022-09-04T14:35:48.036764Z",
"updated_at": "2022-09-04T14:35:48.036781Z",
"structure_string": "Li2 Mn3 Ga1 O8\n1.0\n0.079797 4.134218 4.134218\n4.134218 0.079797 4.134218\n4.134218 4.134218 0.079797\nLi Mn Ga O\n2 3 1 8\ndirect\n0.122894 0.122894 0.122894 Li\n0.877107 0.877107 0.877107 Li\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Ga\n0.263011 0.263011 0.263011 O\n0.713545 0.257363 0.257363 O\n0.257363 0.713545 0.257363 O\n0.257363 0.257363 0.713545 O\n0.742638 0.286456 0.742638 O\n0.742638 0.742638 0.286456 O\n0.286456 0.742638 0.742638 O\n0.736990 0.736990 0.736990 O\n",
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{
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"structure_string": "Pu3 Ni9\n1.0\n4.693311 0.069755 7.231661\n2.193007 4.150031 7.231661\n0.113835 0.069755 8.620392\nPu Ni\n3 9\ndirect\n0.147591 0.147591 0.147591 Pu\n0.000000 0.000000 0.000000 Pu\n0.852410 0.852411 0.852407 Pu\n0.418119 0.418120 0.916474 Ni\n0.916476 0.418120 0.418117 Ni\n0.667307 0.667308 0.667305 Ni\n0.581882 0.581882 0.083524 Ni\n0.418119 0.916476 0.418117 Ni\n0.500000 0.500001 0.499999 Ni\n0.083525 0.581882 0.581880 Ni\n0.332693 0.332694 0.332692 Ni\n0.581881 0.083526 0.581880 Ni\n",
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"formula_full": "Pu3 Ni9",
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"spacegroup": 166
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{
"id": "jvasp-39971",
"created_at": "2022-09-04T14:37:52.750403Z",
"updated_at": "2022-09-04T14:37:52.750424Z",
"structure_string": "Mg1 Ta1 Rh2\n1.0\n-0.000000 3.141611 3.141611\n3.141611 0.000000 3.141611\n3.141611 3.141611 0.000000\nMg Ta Rh\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Mg\n0.749999 0.749999 0.749999 Ta\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 4,
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"elements": [
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"Ta",
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],
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"density": 11.007056412648792,
"density_atomic": 0.06450193881606792,
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"formula_full": "Mg1 Ta1 Rh2",
"formula_reduced": "MgTaRh2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-110320",
"created_at": "2022-09-04T14:37:54.801932Z",
"updated_at": "2022-09-04T14:37:54.801956Z",
"structure_string": "V2 Cu1 O6\n1.0\n3.567406 -0.028201 0.194451\n-1.495002 4.341403 -1.689319\n0.005431 -0.122542 6.467874\nV Cu O\n2 1 6\ndirect\n0.829270 0.623168 0.350200 V\n0.170731 0.376832 0.649799 V\n0.000000 0.000000 0.000000 Cu\n0.980493 0.950882 0.281621 O\n0.019508 0.049118 0.718378 O\n0.723619 0.315615 0.107941 O\n0.276382 0.684385 0.892058 O\n0.685757 0.384931 0.567926 O\n0.314244 0.615069 0.432073 O\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Cu-O-V",
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"density_atomic": 0.09073347683782408,
"volume": 99.19161387462856,
"volume_molar": 6.637176232939802,
"formula_full": "V2 Cu1 O6",
"formula_reduced": "V2CuO6",
"formula_anonymous": "AB2C6",
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"spacegroup": 2
},
{
"id": "jvasp-47982",
"created_at": "2022-09-04T14:35:43.069833Z",
"updated_at": "2022-09-04T14:35:43.069849Z",
"structure_string": "Li3 Fe1 Co3 O8\n1.0\n5.661885 0.008493 -0.022349\n2.838298 4.899090 -0.022349\n-0.025133 -3.274908 4.697783\nLi Fe Co O\n3 1 3 8\ndirect\n0.000000 -0.000000 0.500000 Li\n0.500001 -0.000001 0.500000 Li\n0.500001 0.499999 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 -0.000000 Co\n0.500001 -0.000000 -0.000000 Co\n0.500001 0.500000 -0.000000 Co\n0.238680 0.018958 0.780280 O\n0.265928 0.477433 0.211508 O\n0.238680 0.524543 0.787178 O\n0.737367 0.025856 0.787178 O\n0.262635 0.974143 0.212821 O\n0.761323 0.475455 0.212821 O\n0.734074 0.522565 0.788491 O\n0.761323 0.981040 0.219719 O\n",
"nsites": 15,
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"elements": [
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"volume": 129.98484918957695,
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"formula_full": "Li3 Fe1 Co3 O8",
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},
{
"id": "jvasp-79750",
"created_at": "2022-09-04T14:37:11.089226Z",
"updated_at": "2022-09-04T14:37:11.089248Z",
"structure_string": "Mg1 Ti3\n1.0\n2.940678 0.000000 -0.000000\n-1.470339 2.546702 0.000000\n0.000000 -0.000000 9.681458\nMg Ti\n1 3\ndirect\n0.666667 0.333333 0.500000 Mg\n0.666667 0.333333 0.000000 Ti\n0.000000 0.000000 0.767352 Ti\n0.000000 0.000000 0.232648 Ti\n",
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"volume": 72.50473467202715,
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},
{
"id": "jvasp-69537",
"created_at": "2022-09-04T14:35:56.837860Z",
"updated_at": "2022-09-04T14:35:56.837886Z",
"structure_string": "Be2 Si1 Ru1\n1.0\n3.004237 0.000000 0.000000\n0.000000 3.004237 0.000000\n0.000000 0.000000 4.864089\nBe Si Ru\n2 1 1\ndirect\n0.000000 0.000000 0.015599 Be\n0.500000 0.500000 0.230800 Be\n0.500000 0.500000 0.754746 Si\n0.000000 0.000000 0.498855 Ru\n",
"nsites": 4,
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"elements": [
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"Ru"
],
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"density": 5.567081776704829,
"density_atomic": 0.0911150457193877,
"volume": 43.90054319150575,
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"formula_full": "Be2 Si1 Ru1",
"formula_reduced": "Be2SiRu",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-20982",
"created_at": "2022-09-04T14:37:52.253577Z",
"updated_at": "2022-09-04T14:37:52.253606Z",
"structure_string": "Tm1 Mn6 Sn6\n1.0\n2.722236 -4.715051 -0.000000\n2.722236 4.715051 -0.000000\n0.000000 -0.000000 8.946723\nTm Mn Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.500000 0.248038 Mn\n0.500001 0.500001 0.751961 Mn\n0.500000 0.000000 0.751961 Mn\n0.000000 0.500000 0.751961 Mn\n0.500001 0.500001 0.248038 Mn\n0.500000 0.000000 0.248038 Mn\n0.666668 0.333334 0.500000 Sn\n0.000000 0.000000 0.668561 Sn\n0.000000 0.000000 0.331438 Sn\n0.333334 0.666668 0.000000 Sn\n0.666668 0.333334 0.000000 Sn\n0.333334 0.666668 0.500000 Sn\n",
"nsites": 13,
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"elements": [
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],
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"density": 8.754340173636088,
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"volume": 229.6709964290082,
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"formula_full": "Tm1 Mn6 Sn6",
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"formula_anonymous": "AB6C6",
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},
{
"id": "jvasp-67972",
"created_at": "2022-09-04T14:35:52.716070Z",
"updated_at": "2022-09-04T14:35:52.716091Z",
"structure_string": "K1 Be1 Ru2\n1.0\n-2.232690 2.232690 3.158564\n2.232690 -2.232690 3.158564\n2.232690 2.232690 -3.158564\nK Be Ru\n1 1 2\ndirect\n0.750000 0.250000 0.500000 K\n0.499999 0.499999 0.000000 Be\n0.000000 0.000000 0.000000 Ru\n0.250000 0.750000 0.500000 Ru\n",
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"spacegroup": 216
},
{
"id": "jvasp-96774",
"created_at": "2022-09-04T14:36:33.554861Z",
"updated_at": "2022-09-04T14:36:33.554884Z",
"structure_string": "K4 Mo4 O14\n1.0\n6.425337 0.154927 2.596197\n0.064033 7.192561 0.937457\n-0.025016 -0.014236 7.554726\nK Mo O\n4 4 14\ndirect\n0.236145 0.617790 0.434877 K\n0.763855 0.382210 0.565125 K\n0.303117 0.159065 0.155290 K\n0.696882 0.840934 0.844712 K\n0.825790 0.349271 0.054183 Mo\n0.749349 0.913548 0.313751 Mo\n0.250651 0.086452 0.686250 Mo\n0.174209 0.650729 0.945818 Mo\n0.386450 0.538044 0.786189 O\n0.613549 0.461956 0.213813 O\n0.710865 0.206828 0.952635 O\n0.518932 0.089045 0.642919 O\n0.852506 0.150478 0.267044 O\n0.175097 0.230613 0.516202 O\n0.824902 0.769387 0.483800 O\n0.876319 0.814251 0.096886 O\n0.123681 0.185749 0.903116 O\n0.058613 0.469606 0.142722 O\n0.941387 0.530394 0.857279 O\n0.481067 0.910955 0.357082 O\n0.147493 0.849521 0.732957 O\n0.289134 0.793171 0.047366 O\n",
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"formula_full": "K4 Mo4 O14",
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"spacegroup": 2
},
{
"id": "jvasp-16502",
"created_at": "2022-09-04T14:37:38.910652Z",
"updated_at": "2022-09-04T14:37:38.910680Z",
"structure_string": "Ti3 Cu1\n1.0\n3.959722 0.000000 0.000000\n0.000000 3.959722 -0.000000\n0.000000 -0.000000 3.960829\nTi Cu\n3 1\ndirect\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Cu\n",
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},
{
"id": "jvasp-70747",
"created_at": "2022-09-04T14:35:57.119000Z",
"updated_at": "2022-09-04T14:35:57.119028Z",
"structure_string": "Be1 Co1 P2\n1.0\n2.793433 0.000000 -0.000000\n0.000000 2.793433 0.000000\n-0.000000 0.000000 6.686170\nBe Co P\n1 1 2\ndirect\n0.000000 0.000000 0.537241 Be\n0.499999 0.499999 0.713900 Co\n0.000000 0.000000 0.903090 P\n0.499999 0.499999 0.345769 P\n",
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}
]
}