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{
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{
"id": "jvasp-21868",
"created_at": "2022-09-04T14:37:28.956851Z",
"updated_at": "2022-09-04T14:37:28.956868Z",
"structure_string": "Mg2 Si14 Ir6\n1.0\n6.694979 -0.004808 4.420448\n2.375932 6.259211 4.420448\n-0.006972 -0.004808 8.022659\nMg Si Ir\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.650352 0.434372 0.826685 Si\n0.434372 0.826684 0.650352 Si\n0.934373 0.150352 0.326685 Si\n0.150352 0.326684 0.934373 Si\n0.326685 0.934372 0.150352 Si\n0.349648 0.565627 0.173316 Si\n0.173315 0.349648 0.565628 Si\n0.750000 0.749999 0.750001 Si\n0.250000 0.250000 0.250000 Si\n0.826685 0.650351 0.434373 Si\n0.673316 0.065627 0.849648 Si\n0.849648 0.673315 0.065628 Si\n0.065628 0.849648 0.673316 Si\n0.565628 0.173315 0.349648 Si\n0.250000 0.573658 0.926342 Ir\n0.073658 0.750000 0.426342 Ir\n0.750000 0.426341 0.073659 Ir\n0.426342 0.073658 0.750000 Ir\n0.926342 0.250000 0.573659 Ir\n0.573658 0.926341 0.250001 Ir\n",
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{
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"structure_string": "Fe3 Pt1 N1\n1.0\n3.849872 -0.000000 -0.000000\n0.000000 3.849872 0.000000\n-0.000000 0.000000 3.849872\nFe Pt N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 N\n",
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{
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"updated_at": "2022-09-04T14:37:18.795301Z",
"structure_string": "Sr1 Nb6 O16\n1.0\n3.922420 0.000000 0.000000\n0.000000 8.576791 -3.209449\n0.000000 0.059500 9.157420\nSr Nb O\n1 6 16\ndirect\n0.500000 0.398505 0.601495 Sr\n0.000000 0.627398 0.999894 Nb\n0.000000 0.207842 0.792158 Nb\n0.000000 0.741519 0.621213 Nb\n0.000000 0.378787 0.258481 Nb\n0.000000 0.000105 0.372601 Nb\n0.000000 0.994219 0.005781 Nb\n0.000000 0.188423 0.557154 O\n0.000000 0.236760 0.014207 O\n0.000000 0.985793 0.763240 O\n0.500000 0.625761 0.001653 O\n0.000000 0.509916 0.490084 O\n0.500000 0.707334 0.633589 O\n0.500000 0.224469 0.775531 O\n0.500000 0.003802 0.996198 O\n0.000000 0.442846 0.811577 O\n0.000000 0.145646 0.238320 O\n0.000000 0.761680 0.854354 O\n0.000000 0.830456 0.463253 O\n0.000000 0.536747 0.169544 O\n0.000000 0.857235 0.142764 O\n0.500000 0.366411 0.292666 O\n0.500000 0.998346 0.374238 O\n",
"nsites": 23,
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"elements": [
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"volume": 308.82091146646684,
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"formula_full": "Sr1 Nb6 O16",
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"spacegroup": 38
},
{
"id": "jvasp-10609",
"created_at": "2022-09-04T14:37:19.280185Z",
"updated_at": "2022-09-04T14:37:19.280205Z",
"structure_string": "Zn1 Mo4 O8\n1.0\n5.088140 0.010727 3.925543\n1.935520 4.705640 3.925543\n0.015976 0.010727 6.426415\nZn Mo O\n1 4 8\ndirect\n0.500000 0.500002 0.499998 Zn\n0.500001 1.000000 0.499999 Mo\n0.999999 0.500001 0.499999 Mo\n0.500000 0.500000 -0.000001 Mo\n0.000000 0.000000 0.000000 Mo\n0.748972 0.263657 0.748970 O\n0.251027 0.251029 0.736342 O\n0.251027 0.736345 0.251026 O\n0.736343 0.251029 0.251027 O\n0.258777 0.258778 0.258776 O\n0.741224 0.741224 0.741222 O\n0.263658 0.748974 0.748970 O\n0.748973 0.748974 0.263655 O\n",
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"density_atomic": 0.08479731277162732,
"volume": 153.30674493201303,
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"formula_full": "Zn1 Mo4 O8",
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"spacegroup": 166
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{
"id": "jvasp-28490",
"created_at": "2022-09-04T14:37:33.384316Z",
"updated_at": "2022-09-04T14:37:33.384340Z",
"structure_string": "Te2 Mo1 W2 Se4\n1.0\n3.405355 0.000001 -0.000001\n-1.702677 2.949148 -0.000315\n-0.000006 -0.002771 29.155046\nTe Mo W Se\n2 1 2 4\ndirect\n0.333527 0.667057 0.411306 Te\n0.333413 0.666830 0.282003 Te\n0.333104 0.666210 0.110117 Mo\n0.333399 0.666801 0.584170 W\n0.666804 0.333610 0.346659 W\n0.666384 0.332771 0.053677 Se\n0.666662 0.333327 0.527379 Se\n0.666495 0.332991 0.166666 Se\n0.666800 0.333604 0.640866 Se\n",
"nsites": 9,
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{
"id": "jvasp-117753",
"created_at": "2022-09-04T14:38:28.153812Z",
"updated_at": "2022-09-04T14:38:28.153837Z",
"structure_string": "C2 Br1\n1.0\n6.248739 0.000000 0.036221\n0.000000 3.295699 0.000000\n-0.080885 0.000000 2.578002\nC Br\n2 1\ndirect\n-0.034504 0.000000 0.034470 C\n-0.032256 0.000000 0.530375 C\n0.466760 0.000000 -0.164846 Br\n",
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"volume": 53.10093300260375,
"volume_molar": 10.65937643430031,
"formula_full": "C2 Br1",
"formula_reduced": "C2Br",
"formula_anonymous": "AB2",
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"spacegroup": 25
},
{
"id": "jvasp-15224",
"created_at": "2022-09-04T14:35:46.460573Z",
"updated_at": "2022-09-04T14:35:46.460585Z",
"structure_string": "Y1 Co2 B2\n1.0\n3.345179 -0.000000 -1.189715\n-0.423123 3.318311 -1.189715\n0.010698 0.012149 5.327839\nY Co B\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.250001 0.750000 0.500001 Co\n0.750001 0.250000 0.500001 Co\n0.651061 0.651060 0.302122 B\n0.348941 0.348940 0.697881 B\n",
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"spacegroup": 139
},
{
"id": "jvasp-79591",
"created_at": "2022-09-04T14:36:51.589614Z",
"updated_at": "2022-09-04T14:36:51.589640Z",
"structure_string": "Ir2 N2\n1.0\n-1.550639 -2.685855 0.000000\n-1.550639 2.685855 -0.000000\n0.000000 0.000000 -5.205468\nIr N\n2 2\ndirect\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.666674 0.333326 0.750000 N\n0.333326 0.666674 0.250000 N\n",
"nsites": 4,
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"volume": 43.35937787795607,
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{
"id": "jvasp-75510",
"created_at": "2022-09-04T14:35:42.903351Z",
"updated_at": "2022-09-04T14:35:42.903385Z",
"structure_string": "Tc2 As1 Pd1\n1.0\n0.000000 3.122148 3.122148\n3.122148 0.000000 3.122148\n3.122148 3.122148 -0.000000\nTc As Pd\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Tc\n0.750000 0.750000 0.750000 Tc\n0.500000 0.500000 0.500000 As\n0.250000 0.250000 0.250000 Pd\n",
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},
{
"id": "jvasp-65504",
"created_at": "2022-09-04T14:35:54.086317Z",
"updated_at": "2022-09-04T14:35:54.086343Z",
"structure_string": "Ba1 Hf2 Ru1\n1.0\n3.331581 -0.000000 0.000000\n-0.000000 3.332805 0.000000\n0.000000 0.000000 8.952815\nBa Hf Ru\n1 2 1\ndirect\n0.500000 0.499999 0.000000 Ba\n0.000000 0.000000 0.665493 Hf\n0.000000 0.000000 0.334508 Hf\n0.500000 0.499999 0.500000 Ru\n",
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{
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"created_at": "2022-09-04T14:38:05.873279Z",
"updated_at": "2022-09-04T14:38:05.873302Z",
"structure_string": "Pu2 H6\n1.0\n1.865478 -3.231104 0.000000\n1.865478 3.231104 0.000000\n-0.000000 -0.000000 6.677242\nPu H\n2 6\ndirect\n0.333334 0.666667 0.250000 Pu\n0.666667 0.333334 0.750000 Pu\n0.666667 0.333334 0.092936 H\n0.333334 0.666667 0.592936 H\n0.000000 0.000000 0.750000 H\n0.000000 0.000000 0.250000 H\n0.666667 0.333334 0.407064 H\n0.333334 0.666667 0.907064 H\n",
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{
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"created_at": "2022-09-04T14:35:50.845627Z",
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"structure_string": "Th14 Rh6\n1.0\n10.030290 -0.000000 -0.000000\n-5.015145 8.686486 0.000000\n0.000000 -0.000000 6.301114\nTh Rh\n14 6\ndirect\n0.085869 0.542935 0.290849 Th\n0.127402 0.872598 0.997011 Th\n0.254805 0.127402 0.497012 Th\n0.872597 0.745196 0.497012 Th\n0.127402 0.254805 0.997011 Th\n0.457065 0.542935 0.290849 Th\n0.914131 0.457066 0.790849 Th\n0.542935 0.085869 0.790849 Th\n0.457065 0.914131 0.290849 Th\n0.333333 0.666667 0.821492 Th\n0.542935 0.457066 0.790849 Th\n0.872598 0.127402 0.497012 Th\n0.745195 0.872598 0.997011 Th\n0.666667 0.333333 0.321493 Th\n0.813700 0.186300 0.052308 Rh\n0.627400 0.813700 0.552307 Rh\n0.186300 0.372600 0.552307 Rh\n0.813700 0.627400 0.052308 Rh\n0.372600 0.186300 0.052308 Rh\n0.186300 0.813700 0.552307 Rh\n",
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