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{
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"results": [
{
"id": "jvasp-119239",
"created_at": "2022-09-04T14:38:49.137264Z",
"updated_at": "2022-09-04T14:38:49.137288Z",
"structure_string": "Sm3 Mg2 Ti1 S8\n1.0\n6.838787 -0.000031 3.948211\n2.279701 6.306787 3.948293\n-0.000008 0.000045 7.896613\nSm Mg Ti S\n3 2 1 8\ndirect\n0.500002 0.500010 0.499989 Sm\n0.499996 0.499994 -0.000000 Sm\n0.000001 0.499995 0.500007 Sm\n0.875540 0.873386 0.875538 Mg\n0.124460 0.126614 0.124462 Mg\n0.500003 0.999999 0.500003 Ti\n0.732001 0.771133 0.732007 S\n0.268005 0.228863 0.735142 S\n0.252386 0.742832 0.252385 S\n0.735143 0.228866 0.267996 S\n0.747608 0.257169 0.747605 S\n0.264857 0.771137 0.731999 S\n0.267996 0.228858 0.268005 S\n0.732006 0.771140 0.264857 S\n",
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{
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"structure_string": "Ca4 Sb2 O1\n1.0\n4.514284 -0.000000 -1.242098\n-0.341761 4.501329 -1.242098\n-0.017263 -0.018624 8.761670\nCa Sb O\n4 2 1\ndirect\n0.664884 0.664885 0.329769 Ca\n0.335116 0.335116 0.670231 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.000000 0.500000 -0.000000 Ca\n0.860370 0.860370 0.720739 Sb\n0.139630 0.139631 0.279261 Sb\n0.500000 0.500000 -0.000000 O\n",
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"formula_full": "Ca4 Sb2 O1",
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"spacegroup": 139
},
{
"id": "jvasp-69145",
"created_at": "2022-09-04T14:35:42.383400Z",
"updated_at": "2022-09-04T14:35:42.383428Z",
"structure_string": "Ba1 Br1 Cl4\n1.0\n-0.000000 4.236603 4.236603\n4.236603 -0.000000 4.236603\n4.236603 4.236603 -0.000000\nBa Br Cl\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Br\n0.125553 0.624815 0.624815 Cl\n0.624815 0.624815 0.624815 Cl\n0.624815 0.125553 0.624815 Cl\n0.624815 0.624815 0.125553 Cl\n",
"nsites": 6,
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"elements": [
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],
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"volume": 152.08392204605283,
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"formula_full": "Ba1 Br1 Cl4",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-104797",
"created_at": "2022-09-04T14:38:47.483107Z",
"updated_at": "2022-09-04T14:38:47.483124Z",
"structure_string": "Rb2 Lu1 Cu1 Cl6\n1.0\n6.232370 -0.000000 3.598261\n2.077457 5.875935 3.598261\n-0.000000 -0.000000 7.196521\nRb Lu Cu Cl\n2 1 1 6\ndirect\n0.750001 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Cu\n0.748071 0.251928 0.251929 Cl\n0.251929 0.251928 0.748071 Cl\n0.251929 0.748071 0.748071 Cl\n0.251929 0.748071 0.251929 Cl\n0.748071 0.251928 0.748071 Cl\n0.748072 0.748071 0.251929 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Lu",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Lu-Rb",
"density": 3.920152680701358,
"density_atomic": 0.037944356466633265,
"volume": 263.5438028523055,
"volume_molar": 15.870978772022731,
"formula_full": "Rb2 Lu1 Cu1 Cl6",
"formula_reduced": "Rb2LuCuCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-102064",
"created_at": "2022-09-04T14:36:41.790044Z",
"updated_at": "2022-09-04T14:36:41.790062Z",
"structure_string": "K2 Na1 Bi1 F6\n1.0\n5.485621 -0.000000 3.167125\n1.828541 5.171892 3.167125\n-0.000000 -0.000000 6.334250\nK Na Bi F\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Bi\n0.747874 0.252126 0.252125 F\n0.252126 0.252126 0.747874 F\n0.252126 0.747874 0.747874 F\n0.252126 0.747874 0.252125 F\n0.747874 0.252126 0.747873 F\n0.747874 0.747874 0.252125 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
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"density": 3.9192727027306473,
"density_atomic": 0.055645436507647424,
"volume": 179.70925609732052,
"volume_molar": 10.822344360929526,
"formula_full": "K2 Na1 Bi1 F6",
"formula_reduced": "K2NaBiF6",
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},
{
"id": "jvasp-46693",
"created_at": "2022-09-04T14:38:07.571462Z",
"updated_at": "2022-09-04T14:38:07.571483Z",
"structure_string": "Mn5 O3 F5\n1.0\n6.271617 0.013785 0.009776\n3.086538 -5.459547 0.009776\n3.086538 -1.796140 -5.155641\nMn O F\n5 3 5\ndirect\n0.370851 0.370851 0.370850 Mn\n0.380676 0.380676 0.886141 Mn\n0.380676 0.886143 0.380674 Mn\n0.886143 0.380676 0.380674 Mn\n0.978956 0.978956 0.978953 Mn\n0.130570 0.592055 0.130569 O\n0.130570 0.130570 0.592055 O\n0.592055 0.130570 0.130569 O\n0.122300 0.122300 0.122300 F\n0.183106 0.611207 0.611205 F\n0.611206 0.611207 0.183105 F\n0.611207 0.183106 0.611205 F\n0.619031 0.619032 0.619029 F\n",
"nsites": 13,
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"F"
],
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"density": 3.9191529994603673,
"density_atomic": 0.07345854708132625,
"volume": 176.97055708994145,
"volume_molar": 8.198012347471103,
"formula_full": "Mn5 O3 F5",
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"formula_anonymous": "A3B5C5",
"energy_above_hull": 2.465188316876658,
"spacegroup": 160
},
{
"id": "jvasp-50020",
"created_at": "2022-09-04T14:37:14.518141Z",
"updated_at": "2022-09-04T14:37:14.518175Z",
"structure_string": "Ti6 N4 O6\n1.0\n3.839403 0.000000 -0.000000\n-1.919702 4.899759 -0.000000\n0.000000 -0.000000 9.893011\nTi N O\n6 4 6\ndirect\n0.199379 0.398757 0.250000 Ti\n0.143403 0.286806 0.946825 Ti\n0.143403 0.286806 0.553175 Ti\n0.800621 0.601243 0.750000 Ti\n0.856597 0.713194 0.053175 Ti\n0.856597 0.713194 0.446825 Ti\n0.307694 0.615388 0.423008 N\n0.307694 0.615388 0.076992 N\n0.692306 0.384612 0.576992 N\n0.692306 0.384612 0.923008 N\n0.248971 0.497941 0.750000 O\n0.044796 0.089590 0.118432 O\n0.044796 0.089590 0.381568 O\n0.955204 0.910410 0.881568 O\n0.751029 0.502059 0.250000 O\n0.955204 0.910410 0.618432 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.918947410172639,
"density_atomic": 0.0859712163810379,
"volume": 186.10880098619862,
"volume_molar": 7.004833726335718,
"formula_full": "Ti6 N4 O6",
"formula_reduced": "Ti3N2O3",
"formula_anonymous": "A2B3C3",
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"spacegroup": 63
},
{
"id": "jvasp-113510",
"created_at": "2022-09-04T14:38:45.163585Z",
"updated_at": "2022-09-04T14:38:45.163613Z",
"structure_string": "Ba3 Te1\n1.0\n8.224089 0.860776 -0.309313\n-3.361787 -7.582417 0.095366\n2.440577 0.287906 -3.936502\nBa Te\n3 1\ndirect\n0.022338 0.001676 0.882588 Ba\n0.702321 0.359350 0.880112 Ba\n0.344617 0.644118 0.880361 Ba\n0.522311 0.001737 0.381394 Te\n",
"nsites": 4,
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"elements": [
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],
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"volume": 228.6329494269229,
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"formula_full": "Ba3 Te1",
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},
{
"id": "jvasp-49976",
"created_at": "2022-09-04T14:38:11.476390Z",
"updated_at": "2022-09-04T14:38:11.476407Z",
"structure_string": "Li1 Ti3 O6\n1.0\n7.126748 1.480727 0.060727\n-7.126748 1.480727 -0.060727\n-0.191395 0.000000 4.948054\nLi Ti O\n1 3 6\ndirect\n0.779934 0.220068 0.934593 Li\n0.348988 0.651014 0.476590 Ti\n0.003759 0.996243 0.998885 Ti\n0.653899 0.346104 0.512990 Ti\n0.099037 0.900965 0.302334 O\n0.229601 0.770401 0.710521 O\n0.434964 0.565038 0.187368 O\n0.565552 0.434450 0.806032 O\n0.774055 0.225947 0.302305 O\n0.898024 0.101979 0.708077 O\n",
"nsites": 10,
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"density_atomic": 0.09572515010413679,
"volume": 104.4657541839451,
"volume_molar": 6.291074762952762,
"formula_full": "Li1 Ti3 O6",
"formula_reduced": "LiTi3O6",
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"spacegroup": 8
},
{
"id": "jvasp-18427",
"created_at": "2022-09-04T14:36:41.313206Z",
"updated_at": "2022-09-04T14:36:41.313223Z",
"structure_string": "Co1 H2 O2\n1.0\n1.572847 -2.724251 0.000000\n1.572847 2.724251 -0.000000\n0.000000 0.000000 4.595904\nCo H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.333334 0.666668 0.443708 H\n0.666668 0.333334 0.556291 H\n0.666668 0.333334 0.769133 O\n0.333334 0.666668 0.230866 O\n",
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"formula_full": "Co1 H2 O2",
"formula_reduced": "Co(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-46956",
"created_at": "2022-09-04T14:38:07.287694Z",
"updated_at": "2022-09-04T14:38:07.287732Z",
"structure_string": "Li3 V3 Cr1 O8\n1.0\n-4.014529 -0.002060 0.002403\n2.004414 6.064385 0.025395\n-0.002894 -1.870128 -6.164327\nLi V Cr O\n3 3 1 8\ndirect\n0.057917 0.120826 0.359861 Li\n0.174407 0.353821 0.005194 Li\n0.936984 0.878979 0.640543 Li\n0.605953 0.216893 0.701261 V\n0.291019 0.587047 0.700750 V\n0.392680 0.790350 0.287186 V\n0.713550 0.432104 0.311014 Cr\n0.651245 0.307510 0.000728 O\n0.561200 0.127391 0.363945 O\n0.118056 0.241108 0.687807 O\n0.767530 0.540064 0.644556 O\n0.228398 0.461803 0.335006 O\n0.881715 0.768423 0.322419 O\n0.439770 0.884539 0.637150 O\n0.342659 0.690309 0.994918 O\n",
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"formula_full": "Li3 V3 Cr1 O8",
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{
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"created_at": "2022-09-04T14:35:55.319867Z",
"updated_at": "2022-09-04T14:35:55.319893Z",
"structure_string": "Zr1 Co1 F6\n1.0\n4.735178 0.144814 3.031985\n1.731656 4.409562 3.031984\n0.205624 0.144814 5.618946\nZr Co F\n1 1 6\ndirect\n0.500001 0.499999 0.500000 Zr\n0.000000 0.000000 0.000000 Co\n0.621382 0.248210 0.879149 F\n0.248213 0.879147 0.621381 F\n0.120852 0.378618 0.751789 F\n0.751789 0.120851 0.378619 F\n0.378620 0.751788 0.120851 F\n0.879149 0.621380 0.248211 F\n",
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"formula_full": "Zr1 Co1 F6",
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}
]
}