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{
"id": "jvasp-34193",
"created_at": "2022-09-04T14:36:30.770113Z",
"updated_at": "2022-09-04T14:36:30.770141Z",
"structure_string": "Fe7 O8\n1.0\n5.980130 -0.004161 -0.002941\n2.993693 5.176850 -0.002941\n2.993693 1.725624 4.880779\nFe O\n7 8\ndirect\n-0.000000 -0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.250009 0.250009 0.250009 O\n0.268244 0.268243 0.731761 O\n0.268244 0.731761 0.268244 O\n0.731761 0.268244 0.268244 O\n0.268238 0.731755 0.731756 O\n0.731756 0.268239 0.731756 O\n0.731755 0.731756 0.268239 O\n0.749990 0.749990 0.749991 O\n",
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{
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"structure_string": "Tc1 N1\n1.0\n2.289497 2.289497 -0.000000\n2.289497 -0.000000 -2.289497\n0.000000 2.289497 -2.289497\nTc N\n1 1\ndirect\n0.000000 0.000000 0.000000 Tc\n0.750001 0.750001 0.750001 N\n",
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{
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"created_at": "2022-09-04T14:35:49.016503Z",
"updated_at": "2022-09-04T14:35:49.016518Z",
"structure_string": "Si2 Mo1\n1.0\n3.031530 0.000000 -1.142981\n-0.430939 3.000744 -1.142981\n-0.007486 -0.008638 4.571900\nSi Mo\n2 1\ndirect\n0.664192 0.664192 0.328385 Si\n0.335806 0.335806 0.671614 Si\n0.000000 0.000000 0.000000 Mo\n",
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"elements": [
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"volume": 41.53000711927911,
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"formula_full": "Si2 Mo1",
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{
"id": "jvasp-108172",
"created_at": "2022-09-04T14:35:53.630750Z",
"updated_at": "2022-09-04T14:35:53.630767Z",
"structure_string": "Ba2 Fe4 N4\n1.0\n4.298575 0.000000 4.645200\n4.298575 4.298575 0.000000\n-0.000000 -0.000000 9.290400\nBa Fe N\n2 4 4\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.730994 0.500001 0.634504 Fe\n0.269005 0.500001 0.365497 Fe\n0.269006 0.230994 0.865497 Fe\n0.730993 0.769007 0.134504 Fe\n0.680549 0.500001 0.159725 N\n0.319449 0.500001 0.840275 N\n0.319450 0.180550 0.340275 N\n0.680549 0.819451 0.659726 N\n",
"nsites": 10,
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"density": 5.3594853987733115,
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"spacegroup": 140
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{
"id": "jvasp-116839",
"created_at": "2022-09-04T14:38:44.634160Z",
"updated_at": "2022-09-04T14:38:44.634193Z",
"structure_string": "Mn6 O11 F1\n1.0\n4.458077 0.000898 0.000000\n-0.061915 4.457647 0.000000\n-0.000000 -0.000000 8.644522\nMn O F\n6 11 1\ndirect\n0.991323 0.008678 0.822964 Mn\n0.001442 0.998557 0.500000 Mn\n0.991323 0.008678 0.177036 Mn\n0.520244 0.479756 -0.000000 Mn\n0.496232 0.503768 0.665179 Mn\n0.496232 0.503768 0.334821 Mn\n0.194215 0.805785 0.664406 O\n0.696501 0.695500 0.166461 O\n0.695096 0.697520 0.500000 O\n0.696501 0.695500 0.833539 O\n0.304501 0.303499 0.166461 O\n0.810316 0.189685 -0.000000 O\n0.304501 0.303499 0.833539 O\n0.194215 0.805785 0.335593 O\n0.802279 0.197722 0.335849 O\n0.802279 0.197722 0.664151 O\n0.302481 0.304904 0.500000 O\n0.200317 0.799683 -0.000000 F\n",
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{
"id": "jvasp-20571",
"created_at": "2022-09-04T14:38:11.505934Z",
"updated_at": "2022-09-04T14:38:11.505965Z",
"structure_string": "P1 Ir2\n1.0\n3.435979 0.000000 1.983764\n1.145326 3.239472 1.983764\n0.000000 0.000000 3.967527\nP Ir\n1 2\ndirect\n0.000000 0.000000 0.000000 P\n0.750001 0.750000 0.749999 Ir\n0.250000 0.250000 0.250000 Ir\n",
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"elements": [
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"density": 15.619929966838285,
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"volume": 44.161581955511245,
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"formula_full": "P1 Ir2",
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"spacegroup": 225
},
{
"id": "jvasp-20384",
"created_at": "2022-09-04T14:37:34.934608Z",
"updated_at": "2022-09-04T14:37:34.934643Z",
"structure_string": "P1 Ir2\n1.0\n3.435979 0.000000 1.983764\n1.145326 3.239472 1.983764\n0.000000 0.000000 3.967527\nP Ir\n1 2\ndirect\n0.000000 0.000000 0.000000 P\n0.750001 0.750000 0.749999 Ir\n0.250000 0.250000 0.250000 Ir\n",
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"volume": 44.161581955511245,
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"formula_full": "P1 Ir2",
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"spacegroup": 225
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{
"id": "jvasp-51122",
"created_at": "2022-09-04T14:36:56.316300Z",
"updated_at": "2022-09-04T14:36:56.316324Z",
"structure_string": "K1 Si1 Tc2\n1.0\n0.000000 3.221534 3.221534\n3.221534 0.000000 3.221534\n3.221534 3.221534 -0.000000\nK Si Tc\n1 1 2\ndirect\n0.499999 0.499999 0.499999 K\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Tc\n0.749999 0.749999 0.749999 Tc\n",
"nsites": 4,
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"elements": [
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"formula_full": "K1 Si1 Tc2",
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"spacegroup": 216
},
{
"id": "jvasp-53523",
"created_at": "2022-09-04T14:38:31.384020Z",
"updated_at": "2022-09-04T14:38:31.384048Z",
"structure_string": "Mo8 Ru4 Se16\n1.0\n6.697261 -0.023335 -0.014546\n-0.828577 9.224842 0.001738\n-0.123769 -0.016795 9.789582\nMo Ru Se\n8 4 16\ndirect\n0.766530 0.519566 0.067065 Mo\n0.766526 0.021394 0.566548 Mo\n0.583155 0.108109 0.346498 Mo\n0.540898 0.325316 0.912931 Mo\n0.459101 0.674685 0.087069 Mo\n0.416844 0.891892 0.653502 Mo\n0.233473 0.978607 0.433451 Mo\n0.233470 0.480435 0.932934 Mo\n0.451331 0.180881 0.591260 Ru\n0.411087 0.391302 0.162541 Ru\n0.588913 0.608699 0.837458 Ru\n0.548669 0.819120 0.408740 Ru\n0.279711 0.748778 0.869917 Se\n0.209310 0.215237 0.008594 Se\n0.261832 0.252590 0.381411 Se\n0.218337 0.711743 0.495040 Se\n0.367327 0.431306 0.695142 Se\n0.373585 0.921545 0.199309 Se\n0.626414 0.078456 0.800690 Se\n0.869146 0.447832 0.818901 Se\n0.790689 0.784763 0.991404 Se\n0.781662 0.288258 0.504959 Se\n0.738168 0.747411 0.618588 Se\n0.720288 0.251222 0.130082 Se\n0.130854 0.552168 0.181098 Se\n0.868480 0.946447 0.318696 Se\n0.632672 0.568694 0.304858 Se\n0.131520 0.053554 0.681304 Se\n",
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"density": 6.688121548199751,
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"volume": 604.6059845473496,
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{
"id": "jvasp-95489",
"created_at": "2022-09-04T14:35:57.645710Z",
"updated_at": "2022-09-04T14:35:57.645733Z",
"structure_string": "Na2 V12 O22\n1.0\n5.674403 0.000000 -0.000000\n-2.837201 4.914177 0.000000\n0.000000 -0.000000 13.642592\nNa V O\n2 12 22\ndirect\n0.666667 0.333333 0.750000 Na\n0.333333 0.666667 0.250000 Na\n0.500000 0.000000 0.500000 V\n0.333333 0.666667 0.750000 V\n0.666667 0.333333 0.250000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.850709 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.649290 V\n0.000000 0.000000 0.149290 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.350709 V\n0.333333 0.666667 0.599282 O\n0.333333 0.666667 0.900718 O\n0.330737 0.165368 0.574529 O\n0.834632 0.669263 0.925470 O\n0.669263 0.834632 0.074529 O\n0.666667 0.333333 0.099282 O\n0.834631 0.165368 0.574529 O\n0.165369 0.834632 0.425470 O\n0.165368 0.330738 0.425470 O\n0.866844 0.133156 0.750000 O\n0.266311 0.133156 0.750000 O\n0.834632 0.669263 0.574529 O\n0.165368 0.330738 0.074529 O\n0.330737 0.165368 0.925470 O\n0.133156 0.266311 0.250000 O\n0.133156 0.866845 0.250000 O\n0.666667 0.333333 0.400718 O\n0.733689 0.866845 0.250000 O\n0.165369 0.834632 0.074529 O\n0.669263 0.834632 0.425470 O\n0.834631 0.165368 0.925470 O\n0.866844 0.733689 0.750000 O\n",
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"spacegroup": 194
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{
"id": "jvasp-28951",
"created_at": "2022-09-04T14:38:10.952944Z",
"updated_at": "2022-09-04T14:38:10.952968Z",
"structure_string": "Mo2 W2 Se8\n1.0\n3.327482 0.000006 0.000001\n-1.663736 2.881708 -0.000028\n0.000013 -0.000314 35.258607\nMo W Se\n2 2 8\ndirect\n0.333307 0.666616 0.094787 Mo\n0.666692 0.333387 0.656671 Mo\n0.333323 0.666645 0.469498 W\n0.666676 0.333358 0.281960 W\n0.333347 0.666696 0.329676 Se\n0.333361 0.666723 0.704081 Se\n0.666638 0.333280 0.047377 Se\n0.666652 0.333307 0.421782 Se\n0.666646 0.333298 0.142254 Se\n0.666663 0.333330 0.517217 Se\n0.333336 0.666673 0.234241 Se\n0.333353 0.666705 0.609204 Se\n",
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"formula_full": "Mo2 W2 Se8",
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"spacegroup": 164
},
{
"id": "jvasp-35228",
"created_at": "2022-09-04T14:37:39.944647Z",
"updated_at": "2022-09-04T14:37:39.944662Z",
"structure_string": "Ce1 As12 Ru4\n1.0\n-4.305179 -4.305179 4.305179\n-4.305179 4.305179 -4.305179\n4.305179 -4.305179 -4.305179\nCe As Ru\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.196493 0.850370 0.346124 As\n0.803507 0.149631 0.653877 As\n0.495754 0.149631 0.346124 As\n0.504246 0.850370 0.653877 As\n0.653877 0.803507 0.149631 As\n0.346124 0.196493 0.850370 As\n0.653877 0.504246 0.850370 As\n0.850370 0.346124 0.196493 As\n0.149631 0.653877 0.803507 As\n0.149631 0.346124 0.495754 As\n0.850370 0.653877 0.504246 As\n0.346124 0.495754 0.149631 As\n0.000000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
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],
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"volume": 319.178501092961,
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"formula_full": "Ce1 As12 Ru4",
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}
]
}