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{
"id": "jvasp-109013",
"created_at": "2022-09-04T14:37:46.912221Z",
"updated_at": "2022-09-04T14:37:46.912240Z",
"structure_string": "Mo2 O6\n1.0\n7.386014 0.039823 0.000000\n-6.443238 3.611022 0.000000\n-0.000000 -0.000000 3.754486\nMo O\n2 6\ndirect\n0.104793 0.895206 0.250000 Mo\n0.895205 0.104793 0.750001 Mo\n0.931036 0.068962 0.250000 O\n0.068962 0.931036 0.750001 O\n0.584317 0.415681 0.250000 O\n0.415681 0.584318 0.750001 O\n0.221830 0.778169 0.250000 O\n0.778168 0.221830 0.750001 O\n",
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{
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"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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],
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"formula_full": "Cr2 Sb2 P4 O16",
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"spacegroup": 11
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{
"id": "jvasp-111016",
"created_at": "2022-09-04T14:38:37.614767Z",
"updated_at": "2022-09-04T14:38:37.614801Z",
"structure_string": "Ni1 Rh1\n1.0\n2.530236 0.005144 3.659693\n1.145716 2.255982 3.659693\n0.008363 0.005144 4.449200\nNi Rh\n1 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500002 0.499998 0.499999 Rh\n",
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"formula_full": "Ni1 Rh1",
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"spacegroup": 166
},
{
"id": "jvasp-112602",
"created_at": "2022-09-04T14:38:42.562015Z",
"updated_at": "2022-09-04T14:38:42.562043Z",
"structure_string": "Ca3 Ga3 Ge3 O14\n1.0\n8.165438 -0.000000 0.000000\n-4.082719 7.071477 0.000000\n-0.000000 -0.000000 5.034037\nCa Ga Ge O\n3 3 3 14\ndirect\n0.579290 0.000000 -0.000000 Ca\n0.000000 0.579290 -0.000000 Ca\n0.420711 0.420711 -0.000000 Ca\n0.240860 0.000000 0.500000 Ga\n0.000000 0.240861 0.500000 Ga\n0.759140 0.759140 0.500000 Ga\n0.333333 0.666667 0.542682 Ge\n0.666667 0.333333 0.457319 Ge\n0.000000 0.000000 0.000000 Ge\n0.860363 0.075345 0.769566 O\n0.924655 0.785018 0.769566 O\n0.075345 0.860363 0.230435 O\n0.214983 0.139638 0.769566 O\n0.785018 0.924655 0.230435 O\n0.139638 0.214983 0.230435 O\n0.145714 0.463540 0.700403 O\n0.317827 0.854286 0.700403 O\n0.682173 0.536460 0.299598 O\n0.333333 0.666667 0.197111 O\n0.854286 0.317827 0.299598 O\n0.463540 0.145714 0.299598 O\n0.536460 0.682173 0.700403 O\n0.666667 0.333333 0.802889 O\n",
"nsites": 23,
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"elements": [
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"Ga",
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],
"chemical_system": "Ca-Ga-Ge-O",
"density": 4.406305733069414,
"density_atomic": 0.07912647412639515,
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"formula_full": "Ca3 Ga3 Ge3 O14",
"formula_reduced": "Ca3Ga3Ge3O14",
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{
"id": "jvasp-30361",
"created_at": "2022-09-04T14:37:03.831394Z",
"updated_at": "2022-09-04T14:37:03.831427Z",
"structure_string": "Mn3 V3 Te2 O16\n1.0\n5.746824 -0.001694 0.057113\n-2.877424 4.971915 0.011827\n0.102139 0.065175 10.619413\nMn V Te O\n3 3 2 16\ndirect\n0.681915 0.836380 0.208516 Mn\n0.818344 0.650113 0.711551 Mn\n0.817920 0.169136 0.711760 Mn\n0.203743 0.842300 0.221950 V\n0.187117 0.365413 0.229620 V\n0.340994 0.170426 0.735388 V\n0.322630 0.662552 0.519411 Te\n0.681287 0.339310 0.014738 Te\n0.854240 0.671930 0.108522 O\n0.648913 0.325293 0.617921 O\n0.496231 0.017089 0.817779 O\n0.496317 0.478978 0.817177 O\n0.658239 0.830189 0.612703 O\n0.337571 0.167605 0.110007 O\n0.485305 0.506159 0.312379 O\n0.003256 0.002994 0.296062 O\n0.149876 0.318368 0.608299 O\n0.983006 0.991741 0.796960 O\n0.962527 0.481534 0.802511 O\n0.351930 0.671576 0.115607 O\n0.023296 0.509966 0.321501 O\n0.150471 0.833793 0.608488 O\n0.490617 0.980484 0.310290 O\n0.854262 0.176881 0.106577 O\n",
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"elements": [
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"V",
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"O"
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"density": 4.537318304511753,
"density_atomic": 0.07912185029706263,
"volume": 303.32961008737925,
"volume_molar": 7.611223369258807,
"formula_full": "Mn3 V3 Te2 O16",
"formula_reduced": "Mn3V3(TeO8)2",
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"spacegroup": 1
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{
"id": "jvasp-17965",
"created_at": "2022-09-04T14:37:27.545108Z",
"updated_at": "2022-09-04T14:37:27.545128Z",
"structure_string": "Mn2 Ni2 Ge2\n1.0\n2.039687 -3.532841 -0.000000\n2.039687 3.532841 0.000000\n-0.000000 -0.000000 5.261919\nMn Ni Ge\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.333334 0.666668 0.750000 Ni\n0.666668 0.333334 0.250000 Ni\n0.666668 0.333334 0.750000 Ge\n0.333334 0.666668 0.250000 Ge\n",
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"density_atomic": 0.07912058259374621,
"volume": 75.83361754055446,
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"formula_full": "Mn2 Ni2 Ge2",
"formula_reduced": "MnNiGe",
"formula_anonymous": "ABC",
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"spacegroup": 194
},
{
"id": "jvasp-8277",
"created_at": "2022-09-04T14:36:35.253129Z",
"updated_at": "2022-09-04T14:36:35.253149Z",
"structure_string": "Mg1 V2 N2\n1.0\n2.991924 -0.021392 -0.322838\n-0.017405 2.991643 -0.325376\n-0.726429 -0.719442 7.218209\nMg V N\n1 2 2\ndirect\n0.000254 -0.000206 0.750004 Mg\n0.674768 0.674736 0.101499 V\n0.325270 0.325163 0.398500 V\n0.901285 0.401597 0.552105 N\n0.598415 0.098712 0.947891 N\n",
"nsites": 5,
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"N"
],
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"density_atomic": 0.07912048707988198,
"volume": 63.194757572104905,
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"formula_full": "Mg1 V2 N2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 119
},
{
"id": "jvasp-79056",
"created_at": "2022-09-04T14:36:47.815435Z",
"updated_at": "2022-09-04T14:36:47.815456Z",
"structure_string": "Np1 Fe3\n1.0\n-1.859151 1.859151 3.656688\n1.859151 -1.859151 3.656688\n1.859151 1.859151 -3.656688\nNp Fe\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n",
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"volume": 50.5565263838709,
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},
{
"id": "jvasp-111701",
"created_at": "2022-09-04T14:38:41.683029Z",
"updated_at": "2022-09-04T14:38:41.683055Z",
"structure_string": "Sr4 Ga4 H20\n1.0\n4.718614 0.000000 0.000000\n-0.000000 8.509369 0.000000\n0.000000 0.000000 8.813851\nSr Ga H\n4 4 20\ndirect\n0.749999 0.494188 0.317177 Sr\n0.250000 0.505812 0.682823 Sr\n0.250000 0.005812 0.817177 Sr\n0.749999 0.994188 0.182823 Sr\n0.749999 0.336997 0.916881 Ga\n0.250000 0.663003 0.083119 Ga\n0.250000 0.163003 0.416881 Ga\n0.749999 0.836997 0.583119 Ga\n0.749999 0.974176 0.911689 H\n0.975009 0.725652 0.168861 H\n0.475009 0.274348 0.831139 H\n0.250000 0.714504 0.908403 H\n0.975009 0.225652 0.331139 H\n0.749999 0.285496 0.091596 H\n0.250000 0.025824 0.088311 H\n0.475009 0.774348 0.668861 H\n0.250000 0.525824 0.411689 H\n0.250000 0.475359 0.098222 H\n0.749999 0.024641 0.598222 H\n0.250000 0.975359 0.401778 H\n0.250000 0.214504 0.591596 H\n0.749999 0.524641 0.901778 H\n0.024990 0.274348 0.831139 H\n0.524990 0.725652 0.168861 H\n0.524990 0.225652 0.331139 H\n0.024990 0.774348 0.668861 H\n0.749999 0.474176 0.588311 H\n0.749999 0.785496 0.408403 H\n",
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],
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"volume": 353.89751498817816,
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"formula_full": "Sr4 Ga4 H20",
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{
"id": "jvasp-121299",
"created_at": "2022-09-04T14:38:55.520955Z",
"updated_at": "2022-09-04T14:38:55.520989Z",
"structure_string": "Au2 O2 F2\n1.0\n3.808637 0.000000 0.000000\n0.000000 3.808637 0.000000\n0.000000 0.000000 5.228113\nAu O F\n2 2 2\ndirect\n0.000000 0.500000 0.709415 Au\n0.500000 0.000000 0.290584 Au\n0.500000 0.500000 0.499999 O\n0.000000 0.000000 0.499999 O\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
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"spacegroup": 129
},
{
"id": "jvasp-12954",
"created_at": "2022-09-04T14:36:42.940774Z",
"updated_at": "2022-09-04T14:36:42.940809Z",
"structure_string": "Mg4 C6\n1.0\n3.717355 0.000000 0.000000\n0.000000 5.288684 -0.000000\n0.000000 -0.000000 6.429169\nMg C\n4 6\ndirect\n0.500001 0.892852 0.208291 Mg\n0.500001 0.107147 0.791709 Mg\n0.000000 0.392852 0.291709 Mg\n0.000000 0.607147 0.708291 Mg\n0.500001 0.706396 0.882704 C\n0.500001 0.293603 0.117296 C\n0.000000 0.206397 0.617296 C\n0.000000 0.793602 0.382704 C\n0.000000 0.000000 0.500000 C\n0.500001 0.500000 0.000000 C\n",
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"formula_full": "Mg4 C6",
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{
"id": "jvasp-110953",
"created_at": "2022-09-04T14:38:37.133386Z",
"updated_at": "2022-09-04T14:38:37.133409Z",
"structure_string": "Zr3 Nb1 C4\n1.0\n3.255569 -0.000199 10.435302\n1.589829 2.840981 10.435302\n-0.000340 -0.000199 10.931343\nZr Nb C\n3 1 4\ndirect\n0.251259 0.251258 0.251258 Zr\n0.500000 0.500000 0.500000 Zr\n0.748742 0.748741 0.748741 Zr\n0.000000 0.000000 0.000000 Nb\n0.372682 0.372681 0.372681 C\n0.124200 0.124200 0.124200 C\n0.627319 0.627318 0.627318 C\n0.875801 0.875799 0.875800 C\n",
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],
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"volume": 101.12109519394794,
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"formula_full": "Zr3 Nb1 C4",
"formula_reduced": "Zr3NbC4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 6.085785362499999,
"spacegroup": 166
}
]
}