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{
"id": "jvasp-51337",
"created_at": "2022-09-04T14:37:05.178298Z",
"updated_at": "2022-09-04T14:37:05.178323Z",
"structure_string": "Na2 Sr1 Fe1\n1.0\n-0.000246 3.850355 3.863468\n3.864822 -0.000445 3.863671\n3.864578 3.850314 -0.000206\nNa Sr Fe\n2 1 1\ndirect\n0.249995 0.249961 0.250002 Na\n0.750003 0.750036 0.749997 Na\n0.499999 0.499998 0.500000 Sr\n0.000004 0.000002 0.000003 Fe\n",
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{
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{
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"structure_string": "Na1 Hg1\n1.0\n3.253618 0.000000 0.000000\n0.000000 3.253618 0.000000\n0.000000 0.000000 6.016929\nNa Hg\n1 1\ndirect\n0.000000 0.000000 0.749986 Na\n0.000000 0.000000 0.250014 Hg\n",
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{
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"structure_string": "Ba1 B2 F8\n1.0\n4.453919 -0.001195 -1.643304\n-0.691604 4.636749 -1.878605\n0.022777 0.003805 6.791533\nBa B F\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.285841 0.347379 0.694731 B\n0.714160 0.652619 0.305268 B\n0.464768 0.614749 0.769360 F\n0.857106 0.771532 0.543095 F\n0.464807 0.154639 0.769322 F\n0.062952 0.399237 0.798453 F\n0.535195 0.845359 0.230677 F\n0.535234 0.385249 0.230639 F\n0.142896 0.228466 0.456904 F\n0.937050 0.600761 0.201546 F\n",
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"elements": [
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"density": 3.6759113097205587,
"density_atomic": 0.0783136182433595,
"volume": 140.46088339090028,
"volume_molar": 7.689774645944978,
"formula_full": "Ba1 B2 F8",
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"spacegroup": 12
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{
"id": "jvasp-63291",
"created_at": "2022-09-04T14:36:07.744679Z",
"updated_at": "2022-09-04T14:36:07.744700Z",
"structure_string": "Ba1 B2 F8\n1.0\n2.525105 6.304212 -0.021792\n-2.525105 6.304212 -0.021792\n0.000000 1.771240 4.407457\nBa B F\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.652631 0.652631 0.286073 B\n0.347369 0.347369 0.713929 B\n0.600654 0.600654 0.063552 F\n0.399345 0.399345 0.936449 F\n0.771547 0.771547 0.142764 F\n0.228452 0.228452 0.857238 F\n0.385342 0.845432 0.464992 F\n0.154567 0.614657 0.535009 F\n0.614657 0.154567 0.535009 F\n0.845432 0.385342 0.464992 F\n",
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"density": 3.6744234040839263,
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"volume": 140.51776103322408,
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"formula_full": "Ba1 B2 F8",
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{
"id": "jvasp-85923",
"created_at": "2022-09-04T14:35:53.226864Z",
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"structure_string": "Ba1 B2 F8\n1.0\n4.454355 -0.001198 -1.643140\n-0.691720 4.636728 -1.878542\n0.022918 0.003778 6.791186\nBa B F\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.285934 0.347380 0.694725 B\n0.714065 0.652620 0.305276 B\n0.464870 0.614725 0.769283 F\n0.857180 0.771522 0.543090 F\n0.464892 0.154607 0.769246 F\n0.063190 0.399293 0.798587 F\n0.535107 0.845393 0.230755 F\n0.535130 0.385276 0.230718 F\n0.142820 0.228479 0.456911 F\n0.936809 0.600708 0.201414 F\n",
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{
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"created_at": "2022-09-04T14:37:33.702371Z",
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"structure_string": "Pm1 Al1 Cu2\n1.0\n0.000000 3.294845 3.294845\n3.294845 -0.000000 3.294845\n3.294845 3.294845 0.000000\nPm Al Cu\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Pm\n0.250000 0.250000 0.250000 Al\n0.499999 0.499999 0.499999 Cu\n0.000000 0.000000 0.000000 Cu\n",
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"formula_full": "Pm1 Al1 Cu2",
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"spacegroup": 225
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{
"id": "jvasp-110587",
"created_at": "2022-09-04T14:38:38.147157Z",
"updated_at": "2022-09-04T14:38:38.147166Z",
"structure_string": "Ga2 Ag2 Se2 S2\n1.0\n5.330151 -0.011364 2.519372\n-1.207346 5.191624 2.519372\n-0.009021 -0.011335 6.773984\nGa Ag Se S\n2 2 2 2\ndirect\n0.249145 0.492921 0.501402 Ga\n0.492921 0.249146 0.001402 Ga\n0.735316 0.032876 0.498131 Ag\n0.032875 0.735315 -0.001868 Ag\n0.870663 0.605528 0.742395 Se\n0.605528 0.870663 0.242396 Se\n0.362605 0.160944 0.758070 S\n0.160944 0.362605 0.258071 S\n",
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"formula_full": "Ga2 Ag2 Se2 S2",
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"formula_anonymous": "ABCD",
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{
"id": "jvasp-12518",
"created_at": "2022-09-04T14:38:11.395782Z",
"updated_at": "2022-09-04T14:38:11.395807Z",
"structure_string": "Hg8 Br4 N4\n1.0\n3.366241 -5.830501 -0.000000\n3.366241 5.830501 -0.000000\n-0.000000 -0.000000 11.395951\nHg Br N\n8 4 4\ndirect\n0.500000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.000000 Hg\n-0.000000 0.500000 0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.666667 0.333333 0.250000 Hg\n0.333333 0.666667 0.750000 Hg\n0.000000 0.000000 0.500000 Br\n0.333333 0.666667 0.250000 Br\n0.000000 0.000000 0.000000 Br\n0.666667 0.333333 0.750000 Br\n0.333333 0.666667 0.931165 N\n0.666667 0.333333 0.068835 N\n0.333333 0.666667 0.568835 N\n0.666667 0.333333 0.431165 N\n",
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{
"id": "jvasp-92545",
"created_at": "2022-09-04T14:36:33.627140Z",
"updated_at": "2022-09-04T14:36:33.627166Z",
"structure_string": "Tm1 Au4\n1.0\n0.000000 0.000000 4.178229\n-3.372850 3.372850 2.089115\n-3.372850 -3.372850 2.089115\nTm Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.600478 0.599874 0.199169 Au\n0.399520 0.400125 0.800831 Au\n0.200352 0.199169 0.400125 Au\n0.799646 0.800831 0.599874 Au\n",
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{
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"structure_string": "Ba1 Sb1 Te1\n1.0\n-0.000000 4.004124 4.004124\n4.004124 -0.000000 4.004124\n4.004124 4.004124 -0.000000\nBa Sb Te\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Te\n",
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{
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"structure_string": "Ce2 Ag2 Pb2\n1.0\n4.905149 0.000000 0.000000\n-2.452574 4.247984 -0.000000\n0.000000 0.000000 7.513181\nCe Ag Pb\n2 2 2\ndirect\n0.000000 0.000000 -0.000256 Ce\n0.000000 0.000000 0.499744 Ce\n0.666667 0.333333 0.304410 Ag\n0.333334 0.666666 0.804410 Ag\n0.333334 0.666666 0.222946 Pb\n0.666667 0.333333 0.722946 Pb\n",
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