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{
"id": "jvasp-113560",
"created_at": "2022-09-04T14:38:46.522490Z",
"updated_at": "2022-09-04T14:38:46.522507Z",
"structure_string": "Ca1 N2\n1.0\n3.769583 0.551402 0.983012\n-0.188908 -3.868471 0.342514\n-1.111607 1.413467 -3.087738\nCa N\n1 2\ndirect\n0.096359 0.075316 0.095504 Ca\n0.490484 0.680377 0.095598 N\n0.702262 0.470260 0.095379 N\n",
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{
"id": "jvasp-115691",
"created_at": "2022-09-04T14:38:46.526368Z",
"updated_at": "2022-09-04T14:38:46.526395Z",
"structure_string": "In1 Sn1 Br1\n1.0\n6.017223 1.731257 0.000000\n1.524128 5.710329 0.000000\n0.000000 0.000000 3.400304\nIn Sn Br\n1 1 1\ndirect\n0.472614 -0.129556 0.000000 In\n0.001877 0.407950 0.000000 Sn\n-0.150235 0.040479 0.000000 Br\n",
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{
"id": "jvasp-120580",
"created_at": "2022-09-04T14:38:46.526563Z",
"updated_at": "2022-09-04T14:38:46.526586Z",
"structure_string": "Li4 Ti3 V3 O12\n1.0\n4.940631 0.000521 1.131918\n1.489398 5.640553 1.248306\n-0.014172 -0.019128 7.796165\nLi Ti V O\n4 3 3 12\ndirect\n0.502149 0.165014 0.334444 Li\n0.497852 0.834985 0.665557 Li\n0.993558 0.334485 0.166004 Li\n0.006443 0.665513 0.833998 Li\n0.516392 0.329752 0.667265 Ti\n0.500000 -0.000000 0.000000 Ti\n0.483609 0.670246 0.332737 Ti\n0.000000 0.500000 0.500001 V\n0.994510 0.170795 0.829045 V\n0.005491 0.829204 0.170956 V\n0.264159 0.989218 0.239107 O\n0.257353 0.313003 0.906396 O\n0.746196 0.811852 0.408347 O\n0.760753 0.141353 0.078325 O\n0.253805 0.188147 0.591655 O\n0.757668 0.491834 0.739076 O\n0.735842 0.010781 0.760895 O\n0.733001 0.357316 0.420459 O\n0.266999 0.642683 0.579542 O\n0.742648 0.686996 0.093605 O\n0.242332 0.508165 0.260925 O\n0.239248 0.858646 0.921676 O\n",
"nsites": 22,
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],
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"density_atomic": 0.10118067556880829,
"volume": 217.4328237711639,
"volume_molar": 5.951868502701013,
"formula_full": "Li4 Ti3 V3 O12",
"formula_reduced": "Li4Ti3V3O12",
"formula_anonymous": "A3B3C4D12",
"energy_above_hull": 3.1250186181818176,
"spacegroup": 2
},
{
"id": "jvasp-113729",
"created_at": "2022-09-04T14:38:46.527327Z",
"updated_at": "2022-09-04T14:38:46.527365Z",
"structure_string": "Sb2 Te1 O2\n1.0\n-0.379927 3.507997 4.426863\n3.507875 -0.379935 4.426863\n3.127948 3.128062 0.000000\nSb Te O\n2 1 2\ndirect\n0.668038 0.668036 0.331964 Sb\n0.413570 0.413569 0.086431 Sb\n0.032579 0.032579 0.467421 Te\n0.412199 0.412198 0.587802 O\n-0.026385 -0.026385 0.026385 O\n",
"nsites": 5,
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"elements": [
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],
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"density_atomic": 0.04643709982820585,
"volume": 107.67252947530123,
"volume_molar": 12.968382569710261,
"formula_full": "Sb2 Te1 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 44
},
{
"id": "jvasp-113127",
"created_at": "2022-09-04T14:38:46.530465Z",
"updated_at": "2022-09-04T14:38:46.530492Z",
"structure_string": "Mg1 Ta4 O12\n1.0\n6.437067 0.000849 -2.276030\n-3.218615 5.575125 -2.274238\n0.000124 -0.001764 6.827584\nMg Ta O\n1 4 12\ndirect\n0.999996 -0.000002 -0.000001 Mg\n1.000000 0.500000 -0.000000 Ta\n-0.000001 -0.000001 0.500000 Ta\n0.500001 0.500003 0.500000 Ta\n0.500000 -0.000001 -0.000001 Ta\n0.763985 0.517293 0.753308 O\n0.753308 0.236010 0.989317 O\n0.482735 0.246706 0.236029 O\n0.753296 0.763977 0.517270 O\n0.246710 0.236025 0.482733 O\n0.246691 0.763991 0.010680 O\n0.989327 0.753315 0.236012 O\n0.236017 0.482707 0.246691 O\n0.010671 0.246686 0.763986 O\n0.236019 0.989326 0.753310 O\n0.517274 0.753300 0.763974 O\n0.763984 0.010678 0.246694 O\n",
"nsites": 17,
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"elements": [
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"density": 6.371494988670607,
"density_atomic": 0.06938603181593114,
"volume": 245.00608487163512,
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"formula_full": "Mg1 Ta4 O12",
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"spacegroup": 204
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{
"id": "jvasp-113022",
"created_at": "2022-09-04T14:38:46.530665Z",
"updated_at": "2022-09-04T14:38:46.530702Z",
"structure_string": "Ho6 B14 Mo2\n1.0\n8.129703 0.008274 0.000000\n-7.392346 3.383098 0.000000\n0.000000 0.000000 9.429721\nHo B Mo\n6 14 2\ndirect\n0.255904 0.744096 0.250000 Ho\n0.744095 0.255903 0.750000 Ho\n0.606692 0.393306 0.060495 Ho\n0.393306 0.606693 0.939505 Ho\n0.393306 0.606693 0.560495 Ho\n0.606692 0.393306 0.439505 Ho\n0.955312 0.044686 0.750000 B\n0.044687 0.955314 0.250000 B\n0.865071 0.134926 0.352907 B\n0.134927 0.865073 0.647093 B\n0.134927 0.865073 0.852907 B\n0.865071 0.134926 0.147093 B\n0.772649 0.227349 0.466634 B\n0.772649 0.227349 0.033366 B\n0.227349 0.772650 0.966634 B\n0.980499 0.019499 0.408141 B\n0.019500 0.980500 0.591859 B\n0.019500 0.980500 0.908141 B\n0.980499 0.019499 0.091859 B\n0.227349 0.772650 0.533366 B\n0.446420 0.553579 0.250000 Mo\n0.553578 0.446420 0.750000 Mo\n",
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"density": 8.514642675575148,
"density_atomic": 0.08463886656493454,
"volume": 259.92786639128377,
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"formula_full": "Ho6 B14 Mo2",
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"formula_anonymous": "AB3C7",
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"spacegroup": 63
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{
"id": "jvasp-117088",
"created_at": "2022-09-04T14:38:46.531452Z",
"updated_at": "2022-09-04T14:38:46.531474Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n6.045864 0.000039 0.000117\n-0.000181 6.761349 -3.412003\n-0.000034 0.043316 8.490025\nLi Mn P O\n4 4 4 16\ndirect\n0.766607 0.259315 0.518604 Li\n0.266597 0.259369 0.518609 Li\n0.266597 0.740636 0.481398 Li\n0.766607 0.740683 0.481393 Li\n0.016605 0.315102 0.199959 Mn\n0.016581 0.684899 0.800043 Mn\n0.516610 0.115143 0.799979 Mn\n0.516591 0.884858 0.200023 Mn\n0.016649 0.917691 0.253545 P\n0.516651 0.335820 0.253502 P\n0.516641 0.664180 0.746500 P\n0.016657 0.082310 0.746456 P\n0.016604 0.150807 0.346868 O\n0.516600 0.196035 0.346844 O\n0.228781 0.847192 0.312675 O\n0.728802 0.465428 0.312633 O\n0.728780 0.534565 0.687360 O\n0.228801 0.152806 0.687330 O\n0.804464 0.847140 0.312570 O\n0.516774 0.211137 0.054962 O\n0.304447 0.534624 0.687465 O\n0.804484 0.152861 0.687425 O\n0.016796 0.843880 0.055006 O\n0.516789 0.788866 0.945041 O\n0.016600 0.849194 0.653134 O\n0.016784 0.156124 0.944995 O\n0.304469 0.465384 0.312547 O\n0.516600 0.803966 0.653157 O\n",
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],
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"volume": 347.95045479026794,
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"formula_full": "Li4 Mn4 P4 O16",
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{
"id": "jvasp-117617",
"created_at": "2022-09-04T14:38:46.536793Z",
"updated_at": "2022-09-04T14:38:46.536819Z",
"structure_string": "Ba1 Zn1 O1\n1.0\n6.350127 0.000000 0.000000\n0.000000 6.350127 0.000000\n0.000000 0.000000 4.762595\nBa Zn O\n1 1 1\ndirect\n0.387384 0.002350 0.000000 Ba\n-0.016919 -0.063009 0.000000 Zn\n0.049831 0.273038 0.000000 O\n",
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},
{
"id": "jvasp-111147",
"created_at": "2022-09-04T14:38:46.536854Z",
"updated_at": "2022-09-04T14:38:46.536887Z",
"structure_string": "Li2 V1 Cr1 O4\n1.0\n2.894360 0.000239 -0.000098\n1.446874 4.873270 0.782653\n0.000157 0.011310 4.936361\nLi V Cr O\n2 1 1 4\ndirect\n0.500608 0.998774 0.504237 Li\n0.999393 0.001226 0.995761 Li\n0.749999 0.500000 0.249999 V\n0.250000 0.500000 0.750000 Cr\n0.132408 0.735177 0.375850 O\n0.367591 0.264823 0.124150 O\n0.633584 0.732816 0.871577 O\n0.866416 0.267184 0.628422 O\n",
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"formula_full": "Li2 V1 Cr1 O4",
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-105538",
"created_at": "2022-09-04T14:38:46.542577Z",
"updated_at": "2022-09-04T14:38:46.542605Z",
"structure_string": "Ce2 Al3 Ga1 Pd4\n1.0\n4.360452 -0.000000 0.000000\n0.000000 4.360452 0.000000\n0.000000 0.000000 10.137842\nCe Al Ga Pd\n2 3 1 4\ndirect\n0.500000 0.000000 0.251361 Ce\n-0.000000 0.500000 0.748639 Ce\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.876951 Al\n-0.000000 0.500000 0.123049 Al\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 -0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.633112 Pd\n-0.000000 0.500000 0.366887 Pd\n",
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"volume": 192.75628105037416,
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"created_at": "2022-09-04T14:38:46.544943Z",
"updated_at": "2022-09-04T14:38:46.544977Z",
"structure_string": "Sm2 Mg2 Mn2 S8\n1.0\n6.722572 -0.000830 4.046217\n2.303770 6.179938 3.772421\n0.011081 -0.014425 7.602307\nSm Mg Mn S\n2 2 2 8\ndirect\n0.500002 0.500005 0.499993 Sm\n-0.000003 0.499997 0.500007 Sm\n0.874291 0.875874 0.875625 Mg\n0.125712 0.124124 0.124373 Mg\n0.499997 0.499999 -0.000002 Mn\n0.500001 0.000005 0.499998 Mn\n0.708845 0.761082 0.761056 S\n0.270870 0.227845 0.729828 S\n0.271489 0.729726 0.227896 S\n0.730793 0.238679 0.239232 S\n0.728501 0.270277 0.772104 S\n0.269209 0.761318 0.760771 S\n0.291154 0.238910 0.238955 S\n0.729137 0.772161 0.270169 S\n",
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"created_at": "2022-09-04T14:38:46.548786Z",
"updated_at": "2022-09-04T14:38:46.548824Z",
"structure_string": "V1 Zn1 O2\n1.0\n2.733908 -0.000000 0.000000\n0.000000 2.733908 0.000000\n0.000000 0.000000 7.241606\nV Zn O\n1 1 2\ndirect\n0.000000 0.000000 0.160820 V\n0.500001 0.500001 0.663777 Zn\n0.000000 0.000000 0.935003 O\n0.500001 0.500001 0.240401 O\n",
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"formula_anonymous": "ABC2",
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}
]
}