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{
"id": "jvasp-109125",
"created_at": "2022-09-04T14:38:10.204106Z",
"updated_at": "2022-09-04T14:38:10.204128Z",
"structure_string": "Zn1 Ga1 P1 S1\n1.0\n3.706157 0.002453 5.599429\n1.687050 3.299920 5.599429\n0.004006 0.002453 6.714849\nZn Ga P S\n1 1 1 1\ndirect\n0.001775 0.001775 0.001775 Zn\n0.498840 0.498838 0.498838 Ga\n0.125862 0.125861 0.125861 P\n0.623527 0.623525 0.623526 S\n",
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{
"id": "jvasp-55303",
"created_at": "2022-09-04T14:38:10.206187Z",
"updated_at": "2022-09-04T14:38:10.206207Z",
"structure_string": "Mn6 Te2 O12\n1.0\n6.270241 0.012496 -0.059940\n-0.060635 6.269959 -0.059940\n0.012352 0.012496 6.270515\nMn Te O\n6 2 12\ndirect\n0.440452 0.952042 0.252152 Mn\n0.747848 0.559549 0.047958 Mn\n0.047959 0.747849 0.559548 Mn\n0.559549 0.047959 0.747848 Mn\n0.952042 0.252153 0.440451 Mn\n0.252152 0.440452 0.952041 Mn\n0.000000 0.000000 0.000000 Te\n0.500000 0.500001 0.500000 Te\n0.565322 0.429099 0.799084 O\n0.570902 0.200916 0.434678 O\n0.911399 0.045080 0.700520 O\n0.799085 0.565322 0.429098 O\n0.429099 0.799085 0.565321 O\n0.299479 0.088602 0.954920 O\n0.954921 0.299480 0.088601 O\n0.088602 0.954921 0.299479 O\n0.700521 0.911400 0.045079 O\n0.045079 0.700521 0.911398 O\n0.434679 0.570902 0.200915 O\n0.200915 0.434679 0.570901 O\n",
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],
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"density": 5.2323051420125,
"density_atomic": 0.08112467411667951,
"volume": 246.5341182293629,
"volume_molar": 7.423315810598527,
"formula_full": "Mn6 Te2 O12",
"formula_reduced": "Mn3TeO6",
"formula_anonymous": "AB3C6",
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"spacegroup": 148
},
{
"id": "jvasp-29620",
"created_at": "2022-09-04T14:38:10.207237Z",
"updated_at": "2022-09-04T14:38:10.207255Z",
"structure_string": "Au4 Se4\n1.0\n3.777282 0.000000 0.000000\n-1.888641 6.009684 -1.307048\n0.000000 0.138394 8.522682\nAu Se\n4 4\ndirect\n0.035629 0.071257 0.297168 Au\n0.964370 0.928741 0.702831 Au\n0.350262 0.700525 0.988369 Au\n0.649737 0.299474 0.011630 Au\n0.396874 0.793749 0.281972 Se\n0.673785 0.347572 0.305485 Se\n0.326214 0.652427 0.694514 Se\n0.603125 0.206250 0.718028 Se\n",
"nsites": 8,
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"elements": [
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],
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"density": 9.43983045429989,
"density_atomic": 0.041205156844445916,
"volume": 194.15045622082926,
"volume_molar": 14.615017199750644,
"formula_full": "Au4 Se4",
"formula_reduced": "AuSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.5717704683333332,
"spacegroup": 12
},
{
"id": "jvasp-17781",
"created_at": "2022-09-04T14:38:10.210169Z",
"updated_at": "2022-09-04T14:38:10.210198Z",
"structure_string": "U1 Ga2\n1.0\n2.106749 -3.648998 0.000000\n2.106749 3.648998 -0.000000\n0.000000 0.000000 3.983856\nU Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 U\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
"nsites": 3,
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"elements": [
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"Ga"
],
"chemical_system": "Ga-U",
"density": 10.233333744016788,
"density_atomic": 0.04897801785434459,
"volume": 61.25196836102434,
"volume_molar": 12.295599176571836,
"formula_full": "U1 Ga2",
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"formula_anonymous": "AB2",
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"spacegroup": 191
},
{
"id": "jvasp-37285",
"created_at": "2022-09-04T14:38:10.214362Z",
"updated_at": "2022-09-04T14:38:10.214390Z",
"structure_string": "Sm3 I1\n1.0\n-2.405518 2.405518 5.358816\n2.405518 -2.405518 5.358816\n2.405518 2.405518 -5.358816\nSm I\n3 1\ndirect\n0.750002 0.250001 0.500000 Sm\n0.250001 0.750002 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 I\n",
"nsites": 4,
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"elements": [
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"I"
],
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"density": 7.737830430144221,
"density_atomic": 0.03224882775375831,
"volume": 124.03551628427287,
"volume_molar": 18.673983457579084,
"formula_full": "Sm3 I1",
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"spacegroup": 139
},
{
"id": "jvasp-9121",
"created_at": "2022-09-04T14:38:10.214889Z",
"updated_at": "2022-09-04T14:38:10.214916Z",
"structure_string": "Na8 Si8\n1.0\n6.112129 -0.000000 2.047175\n2.898544 6.006412 1.493886\n-0.063366 0.097086 10.337083\nNa Si\n8 8\ndirect\n0.727394 0.181159 0.547330 Na\n0.455883 0.318841 0.952669 Na\n0.272604 0.818841 0.452670 Na\n0.544115 0.681159 0.047330 Na\n0.970709 0.854148 0.856241 Na\n0.681100 0.645852 0.643758 Na\n0.029289 0.145852 0.143758 Na\n0.318899 0.354148 0.356242 Na\n0.948870 0.333811 0.859178 Si\n0.141860 0.166190 0.640821 Si\n0.051129 0.666190 0.140821 Si\n0.858139 0.833810 0.359179 Si\n0.239411 0.443451 0.688948 Si\n0.371810 0.056550 0.811052 Si\n0.760588 0.556550 0.311052 Si\n0.628189 0.943450 0.188948 Si\n",
"nsites": 16,
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"elements": [
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"volume": 379.9634048556954,
"volume_molar": 14.301206923061656,
"formula_full": "Na8 Si8",
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"spacegroup": 15
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{
"id": "jvasp-34934",
"created_at": "2022-09-04T14:38:10.220768Z",
"updated_at": "2022-09-04T14:38:10.220792Z",
"structure_string": "Hf4 As8\n1.0\n3.720458 0.000000 0.000000\n-0.000000 6.845838 0.000000\n0.000000 0.000000 9.011186\nHf As\n4 8\ndirect\n0.250000 0.272190 0.338757 Hf\n0.750000 0.727810 0.661243 Hf\n0.250000 0.772190 0.161243 Hf\n0.750000 0.227810 0.838757 Hf\n0.250000 0.421157 0.648858 As\n0.750000 0.578843 0.351142 As\n0.250000 0.921157 0.851142 As\n0.750000 0.078843 0.148858 As\n0.750000 0.120138 0.542896 As\n0.250000 0.879862 0.457104 As\n0.750000 0.620138 0.957104 As\n0.250000 0.379862 0.042896 As\n",
"nsites": 12,
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"elements": [
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"density": 9.502084981482156,
"density_atomic": 0.05228489835180471,
"volume": 229.51177831994005,
"volume_molar": 11.517935292671629,
"formula_full": "Hf4 As8",
"formula_reduced": "HfAs2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.7436455000000004,
"spacegroup": 62
},
{
"id": "jvasp-9248",
"created_at": "2022-09-04T14:38:10.235175Z",
"updated_at": "2022-09-04T14:38:10.235205Z",
"structure_string": "Ca4 Sn4 O8\n1.0\n3.487412 -0.116992 0.204891\n1.447712 8.758904 -0.154358\n2.068566 0.173481 10.335751\nCa Sn O\n4 4 8\ndirect\n0.147447 0.145542 0.065044 Ca\n0.849352 0.882965 0.914468 Ca\n0.024630 0.206930 0.728112 Ca\n-0.027651 0.821573 0.251404 Ca\n0.648322 0.485834 0.151884 Sn\n0.123071 0.193888 0.386651 Sn\n0.873847 0.834617 0.592866 Sn\n0.348630 0.542663 0.827624 Sn\n0.849009 0.677918 0.747946 O\n0.511340 0.665801 0.272136 O\n0.485658 0.362705 0.707361 O\n0.147934 0.350577 0.231564 O\n0.243919 0.886965 0.048020 O\n0.732063 0.085044 0.292718 O\n0.752878 0.141542 0.931489 O\n0.264872 0.943458 0.686802 O\n",
"nsites": 16,
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"volume": 313.93537095607866,
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"formula_full": "Ca4 Sn4 O8",
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"spacegroup": 2
},
{
"id": "jvasp-12317",
"created_at": "2022-09-04T14:38:10.236390Z",
"updated_at": "2022-09-04T14:38:10.236419Z",
"structure_string": "Ba4 In4 O10\n1.0\n5.705268 0.000000 -1.910038\n-0.671025 5.809178 -2.004346\n0.006982 -0.011672 9.496671\nBa In O\n4 4 10\ndirect\n0.589293 0.123955 0.218491 Ba\n0.089292 0.594537 0.218490 Ba\n0.870801 0.405463 0.781509 Ba\n0.370800 0.876046 0.781509 Ba\n0.975304 -0.000000 -0.000000 In\n0.475303 0.500000 -0.000000 In\n0.255212 0.187755 0.500000 In\n0.755212 0.812246 0.499999 In\n0.737435 0.753828 0.016430 O\n0.100221 0.880931 0.500000 O\n0.237435 0.762604 0.016430 O\n0.089317 0.191417 0.274606 O\n0.814711 0.808583 0.725394 O\n0.589317 0.583189 0.274605 O\n0.314711 0.416812 0.725394 O\n0.600222 0.119070 0.500000 O\n0.221004 0.237397 0.983569 O\n0.721004 0.246173 0.983569 O\n",
"nsites": 18,
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"elements": [
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"density": 6.166533805546109,
"density_atomic": 0.05720161689720534,
"volume": 314.6764195904996,
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"formula_full": "Ba4 In4 O10",
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{
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"created_at": "2022-09-04T14:38:10.237230Z",
"updated_at": "2022-09-04T14:38:10.237267Z",
"structure_string": "Sr6 Y2 Al4 O15\n1.0\n0.000000 -5.756646 0.000000\n-8.821481 2.878323 0.119683\n0.001004 0.000000 -7.746918\nSr Y Al O\n6 2 4 15\ndirect\n0.687218 0.348235 0.504723 Sr\n0.338983 0.651765 0.495278 Sr\n0.691670 0.319767 0.968607 Sr\n0.371904 0.680235 0.031394 Sr\n0.962610 0.000000 0.000000 Sr\n0.901920 0.000000 0.500000 Sr\n0.851471 0.686863 0.753528 Y\n0.164608 0.313137 0.246472 Y\n0.454189 0.974682 0.772747 Al\n0.479507 0.025319 0.227254 Al\n0.829651 0.619840 0.243707 Al\n0.209811 0.380161 0.756294 Al\n0.221940 0.084065 0.271456 O\n0.851207 0.682168 0.463608 O\n0.654514 0.142805 0.692146 O\n0.511709 0.857196 0.307855 O\n0.137875 0.915935 0.728544 O\n0.580755 0.822350 0.739741 O\n0.137968 0.273895 0.949587 O\n0.055758 0.520785 0.772759 O\n0.534974 0.479215 0.227241 O\n0.527694 0.480860 0.767745 O\n0.046834 0.519140 0.232254 O\n0.169038 0.317832 0.536393 O\n0.864075 0.726106 0.050414 O\n0.758405 0.177650 0.260259 O\n0.474528 0.000000 0.000000 O\n",
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"Y",
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],
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"density": 4.438109645124446,
"density_atomic": 0.06863166610467243,
"volume": 393.4044083793828,
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"formula_full": "Sr6 Y2 Al4 O15",
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{
"id": "jvasp-8202",
"created_at": "2022-09-04T14:38:10.238265Z",
"updated_at": "2022-09-04T14:38:10.238290Z",
"structure_string": "Sr1 Sn2 As2\n1.0\n4.162438 0.001245 8.420184\n1.968560 3.667514 8.420184\n0.002081 0.001245 9.392836\nSr Sn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.210417 0.210416 0.210417 Sn\n0.789585 0.789580 0.789584 Sn\n0.594730 0.594727 0.594730 As\n0.405272 0.405269 0.405271 As\n",
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},
{
"id": "jvasp-19033",
"created_at": "2022-09-04T14:38:10.239449Z",
"updated_at": "2022-09-04T14:38:10.239473Z",
"structure_string": "Sn2 P14 Au6\n1.0\n0.000000 6.388321 -0.007486\n11.143644 0.000000 0.000000\n0.000000 -2.096028 -6.180800\nSn P Au\n2 14 6\ndirect\n0.688874 0.250000 0.961133 Sn\n0.311125 0.750000 0.038867 Sn\n0.719523 0.592529 0.804452 P\n0.280476 0.092529 0.195548 P\n0.834676 0.578390 0.166168 P\n0.165324 0.078390 0.833833 P\n0.165324 0.421610 0.833833 P\n0.719523 0.907470 0.804452 P\n0.834676 0.921610 0.166168 P\n0.201180 0.911496 0.290333 P\n0.798820 0.411496 0.709668 P\n0.798820 0.088504 0.709668 P\n0.201180 0.588503 0.290333 P\n0.736505 0.750000 0.286283 P\n0.263494 0.250000 0.713718 P\n0.280476 0.407470 0.195548 P\n0.069194 0.250000 0.317388 Au\n0.315586 0.599211 0.686215 Au\n0.684414 0.099211 0.313786 Au\n0.684414 0.400789 0.313786 Au\n0.315586 0.900788 0.686215 Au\n0.930806 0.750000 0.682613 Au\n",
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],
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"density": 6.989701788113623,
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"volume": 440.18090614742715,
"volume_molar": 12.049233530382525,
"formula_full": "Sn2 P14 Au6",
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"formula_anonymous": "AB3C7",
"energy_above_hull": 2.4697893554545454,
"spacegroup": 11
}
]
}