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{
"id": "jvasp-9515",
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"structure_string": "Cr2 P2 O10\n1.0\n4.995391 0.212197 0.166726\n-0.468449 4.978356 -0.033968\n-1.822016 -2.374649 6.573357\nCr P O\n2 2 10\ndirect\n0.497257 0.948995 0.464044 Cr\n0.934785 0.497597 0.976726 Cr\n0.069820 0.894270 0.750046 P\n0.958049 0.156138 0.282823 P\n0.137306 0.190420 0.916388 O\n0.753845 0.828809 0.647584 O\n0.870841 0.869128 0.111118 O\n0.274563 0.206605 0.385027 O\n0.796232 0.168401 0.442505 O\n0.890340 0.405817 0.203324 O\n0.235538 0.873223 0.594705 O\n0.148105 0.662382 0.847498 O\n0.424169 0.691514 0.261853 O\n0.650809 0.372751 0.814142 O\n",
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{
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"structure_string": "H12 Cl4 O20\n1.0\n8.951544 0.000000 0.000000\n0.000000 5.769561 -0.000000\n0.000000 0.000000 6.880967\nH Cl O\n12 4 20\ndirect\n0.211228 0.250000 0.610334 H\n0.711228 0.250000 0.889667 H\n0.788771 0.750000 0.389666 H\n0.288772 0.750000 0.110334 H\n0.818302 0.250000 0.674828 H\n0.898979 0.250000 0.906011 H\n0.318302 0.250000 0.825173 H\n0.398979 0.250000 0.593990 H\n0.101021 0.750000 0.093990 H\n0.181698 0.750000 0.325173 H\n0.601020 0.750000 0.406010 H\n0.681698 0.750000 0.174828 H\n0.561240 0.750000 0.815631 Cl\n0.061240 0.750000 0.684370 Cl\n0.938759 0.250000 0.315631 Cl\n0.438759 0.250000 0.184369 Cl\n0.071854 0.545578 0.805899 O\n0.309636 0.250000 0.676220 O\n0.809636 0.250000 0.823780 O\n0.428146 0.045578 0.305898 O\n0.928146 0.454422 0.194102 O\n0.571854 0.545578 0.694102 O\n0.071854 0.954422 0.805899 O\n0.571854 0.954422 0.694102 O\n0.428146 0.454422 0.305898 O\n0.312838 0.250000 0.046117 O\n0.421053 0.750000 0.921519 O\n0.921052 0.750000 0.578482 O\n0.578947 0.250000 0.078482 O\n0.078947 0.250000 0.421518 O\n0.687162 0.750000 0.953883 O\n0.187162 0.750000 0.546117 O\n0.190364 0.750000 0.176220 O\n0.812837 0.250000 0.453883 O\n0.928146 0.045578 0.194102 O\n0.690363 0.750000 0.323780 O\n",
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{
"id": "jvasp-95153",
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"updated_at": "2022-09-04T14:36:35.861901Z",
"structure_string": "H16 S4 O20\n1.0\n6.672251 0.000000 -1.037207\n0.000000 7.326861 0.000000\n1.085710 0.000000 7.574319\nH S O\n16 4 20\ndirect\n0.407580 0.166470 0.731673 H\n0.786221 0.092488 0.235277 H\n0.921593 0.163233 0.411437 H\n0.078407 0.663233 0.088562 H\n0.219315 0.812362 0.190672 H\n0.213779 0.592488 0.264723 H\n0.213779 0.907512 0.764723 H\n0.780685 0.312362 0.309328 H\n0.078407 0.836767 0.588562 H\n0.786221 0.407512 0.735277 H\n0.780685 0.187638 0.809328 H\n0.921593 0.336767 0.911437 H\n0.407580 0.333530 0.231673 H\n0.592420 0.833530 0.268327 H\n0.592420 0.666470 0.768327 H\n0.219315 0.687638 0.690672 H\n0.753987 0.653355 0.430908 S\n0.246012 0.153355 0.069092 S\n0.246012 0.346645 0.569092 S\n0.753987 0.846645 0.930908 S\n0.205638 0.824751 0.660131 O\n0.794362 0.324751 0.839869 O\n0.080451 0.280977 0.058469 O\n0.919549 0.780976 0.441531 O\n0.919549 0.719023 0.941531 O\n0.080451 0.219023 0.558469 O\n0.435616 0.266709 0.118975 O\n0.564383 0.766709 0.381025 O\n0.564383 0.733291 0.881025 O\n0.435616 0.233291 0.618975 O\n0.784235 0.517617 0.293132 O\n0.784235 0.982383 0.793132 O\n0.215765 0.482383 0.706868 O\n0.298059 0.430382 0.401272 O\n0.701941 0.930382 0.098728 O\n0.701941 0.569618 0.598728 O\n0.298059 0.069618 0.901272 O\n0.205638 0.675249 0.160131 O\n0.215765 0.017617 0.206868 O\n0.794362 0.175249 0.339869 O\n",
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{
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"created_at": "2022-09-04T14:36:17.359305Z",
"updated_at": "2022-09-04T14:36:17.359326Z",
"structure_string": "Sr1 Cu3 Ru4 O12\n1.0\n6.110276 0.000000 -2.160355\n-3.055151 5.291691 -2.160392\n-0.000009 -0.000062 6.481040\nSr Cu Ru O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000001 0.000000 0.500000 Ru\n0.499999 -0.000000 -0.000000 Ru\n0.500000 0.499999 0.500000 Ru\n0.000001 0.500001 0.000000 Ru\n0.690370 0.175829 0.866196 O\n0.485446 0.309626 0.175818 O\n0.866193 0.690370 0.175820 O\n0.175829 0.485459 0.309637 O\n0.175829 0.866194 0.690367 O\n0.824172 0.133807 0.309634 O\n0.309629 0.175825 0.485458 O\n0.309631 0.824171 0.133804 O\n0.824172 0.514541 0.690364 O\n0.690371 0.824175 0.514542 O\n0.133808 0.309630 0.824180 O\n0.514554 0.690374 0.824180 O\n",
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{
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"created_at": "2022-09-04T14:37:15.774937Z",
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"structure_string": "Zn2 Fe2 P2 O10\n1.0\n5.148941 -0.239037 -0.151130\n-0.907486 5.501986 0.131297\n-2.047597 -2.154808 6.287172\nZn Fe P O\n2 2 2 10\ndirect\n0.274505 0.164772 0.785523 Zn\n0.733990 0.825066 0.243622 Zn\n0.004259 0.494905 0.514549 Fe\n0.004244 0.494931 0.014549 Fe\n0.669418 0.846638 0.748590 P\n0.339079 0.143207 0.280515 P\n0.742659 0.720458 0.926216 O\n0.906207 0.864188 0.651088 O\n0.265833 0.269410 0.102902 O\n0.102282 0.125660 0.378013 O\n0.627841 0.290396 0.463865 O\n0.353953 0.865196 0.179562 O\n0.380661 0.699434 0.565239 O\n0.654541 0.124652 0.849532 O\n0.885470 0.536058 0.251994 O\n0.123031 0.453777 0.777110 O\n",
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{
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"created_at": "2022-09-04T14:35:40.727108Z",
"updated_at": "2022-09-04T14:35:40.727139Z",
"structure_string": "Rb16 Fe4 O14\n1.0\n6.883852 0.013755 0.000000\n-3.390292 6.104464 0.000000\n0.000000 0.000000 17.472594\nRb Fe O\n16 4 14\ndirect\n0.454380 0.244549 0.287582 Rb\n0.045620 0.755450 0.787582 Rb\n0.952695 0.215410 0.809646 Rb\n0.495298 0.641770 0.080648 Rb\n0.542536 0.772416 0.505095 Rb\n0.042536 0.772417 0.994905 Rb\n0.504701 0.358228 0.919351 Rb\n0.957463 0.227582 0.005095 Rb\n0.047304 0.784589 0.190354 Rb\n0.457463 0.227582 0.494905 Rb\n0.452695 0.215410 0.690354 Rb\n0.004702 0.358229 0.580648 Rb\n0.547304 0.784588 0.309646 Rb\n0.545620 0.755449 0.712417 Rb\n0.954380 0.244549 0.212417 Rb\n0.995298 0.641770 0.419351 Rb\n0.502077 0.146428 0.097486 Fe\n0.002077 0.146428 0.402514 Fe\n0.497922 0.853571 0.902514 Fe\n0.997922 0.853571 0.597486 Fe\n0.000000 0.000000 0.500000 O\n0.992620 0.037730 0.676853 O\n0.739268 0.575871 0.600309 O\n0.760731 0.424127 0.100309 O\n0.239268 0.575871 0.899691 O\n0.492621 0.037731 0.823146 O\n0.260336 0.829543 0.606262 O\n0.239663 0.170456 0.106262 O\n0.260731 0.424128 0.399691 O\n0.500000 -0.000000 0.000000 O\n0.739663 0.170456 0.393738 O\n0.007379 0.962268 0.323147 O\n0.507379 0.962268 0.176853 O\n0.760336 0.829542 0.893738 O\n",
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"structure_string": "Sr4 H16 N8\n1.0\n6.361483 0.000000 -4.406018\n0.000000 7.695736 0.000000\n-0.026043 0.000000 6.597189\nSr H N\n4 16 8\ndirect\n0.250307 0.378511 0.252716 Sr\n0.749692 0.878511 0.247283 Sr\n0.749693 0.621490 0.747283 Sr\n0.250307 0.121490 0.752716 Sr\n0.544844 0.402467 0.901842 H\n0.455156 0.902467 0.598158 H\n0.455156 0.597534 0.098158 H\n0.544844 0.097534 0.401841 H\n0.626721 0.262815 0.789780 H\n0.373279 0.762816 0.710220 H\n0.626721 0.237185 0.289779 H\n0.373279 0.737185 0.210220 H\n0.106487 0.821084 0.874423 H\n0.106487 0.678917 0.374423 H\n0.893513 0.178917 0.125577 H\n0.066090 0.469710 0.682152 H\n0.933910 0.969710 0.817848 H\n0.933910 0.530291 0.317847 H\n0.066090 0.030290 0.182152 H\n0.893513 0.321084 0.625577 H\n0.489452 0.854845 0.763882 N\n0.023562 0.113958 0.269141 N\n0.976437 0.613958 0.230859 N\n0.976438 0.886042 0.730859 N\n0.023563 0.386042 0.769141 N\n0.510548 0.145156 0.236118 N\n0.489451 0.645156 0.263882 N\n0.510549 0.354845 0.736118 N\n",
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{
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"structure_string": "V2 P2 O10\n1.0\n5.008096 0.495767 0.003521\n-0.215177 5.028024 0.007510\n-2.180454 -2.516670 6.470712\nV P O\n2 2 10\ndirect\n0.947347 0.482934 0.465158 V\n0.482486 0.947777 0.965199 V\n0.872877 0.135669 0.753500 P\n0.135349 0.873421 0.253648 P\n0.165012 0.163008 0.924683 O\n0.831205 0.848238 0.579203 O\n0.847869 0.831626 0.079313 O\n0.162555 0.165479 0.424811 O\n0.164401 0.643177 0.353462 O\n0.377181 0.854036 0.166817 O\n0.853227 0.377474 0.666586 O\n0.642638 0.164519 0.853265 O\n0.672854 0.356501 0.263490 O\n0.355908 0.673178 0.763697 O\n",
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{
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"updated_at": "2022-09-04T14:35:56.552615Z",
"structure_string": "K4 N4 O4 F8\n1.0\n6.302075 0.000000 0.000000\n0.000000 6.890843 0.000000\n0.000000 0.000000 7.227023\nK N O F\n4 4 4 8\ndirect\n0.750001 0.885230 0.617170 K\n0.750001 0.385230 0.882829 K\n0.250000 0.614770 0.117171 K\n0.250000 0.114770 0.382829 K\n0.250000 0.019857 0.795351 N\n0.750001 0.980143 0.204648 N\n0.250000 0.519857 0.704648 N\n0.750001 0.480143 0.295352 N\n0.250000 0.050671 0.949431 O\n0.750001 0.949329 0.050569 O\n0.750001 0.449329 0.449431 O\n0.250000 0.550671 0.550568 O\n0.481253 0.672085 0.812030 F\n0.981254 0.327914 0.187970 F\n0.018747 0.672085 0.812030 F\n0.981254 0.827914 0.312030 F\n0.481253 0.172086 0.687970 F\n0.518747 0.827914 0.312030 F\n0.018747 0.172086 0.687970 F\n0.518747 0.327914 0.187970 F\n",
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{
"id": "jvasp-95176",
"created_at": "2022-09-04T14:36:02.963290Z",
"updated_at": "2022-09-04T14:36:02.963310Z",
"structure_string": "Tm4 Ga20 Os6\n1.0\n6.343795 0.000000 -0.000000\n-0.000000 8.902922 0.000000\n0.000000 0.000000 8.902922\nTm Ga Os\n4 20 6\ndirect\n0.000000 0.317009 0.182991 Tm\n0.000000 0.182991 0.682991 Tm\n0.000000 0.682991 0.817009 Tm\n0.000000 0.817009 0.317009 Tm\n0.291744 0.561473 0.292627 Ga\n0.291744 0.292627 0.438527 Ga\n0.708256 0.938527 0.792627 Ga\n0.708256 0.292627 0.438527 Ga\n0.291744 0.938527 0.792627 Ga\n0.708256 0.707373 0.561473 Ga\n0.291744 0.207373 0.938527 Ga\n0.291744 0.707373 0.561473 Ga\n0.291744 0.438527 0.707373 Ga\n0.708256 0.207373 0.938527 Ga\n0.708256 0.438527 0.707373 Ga\n0.291744 0.792627 0.061473 Ga\n0.291744 0.061473 0.207373 Ga\n0.708256 0.792627 0.061473 Ga\n0.721167 0.500000 0.000000 Ga\n0.278833 0.500000 0.000000 Ga\n0.708256 0.561473 0.292627 Ga\n0.721167 0.000000 0.500000 Ga\n0.278833 0.000000 0.500000 Ga\n0.708256 0.061473 0.207373 Ga\n0.500000 0.178403 0.678403 Os\n0.500000 0.321597 0.178403 Os\n0.500000 0.821597 0.321597 Os\n0.500000 0.678403 0.821597 Os\n0.000000 0.000000 0.000000 Os\n0.000000 0.500000 0.500000 Os\n",
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{
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"created_at": "2022-09-04T14:36:09.338329Z",
"updated_at": "2022-09-04T14:36:09.338354Z",
"structure_string": "Er4 Ga20 Os6\n1.0\n6.369789 -0.000000 -0.000000\n0.000000 8.903410 -0.000000\n0.000000 -0.000000 8.903410\nEr Ga Os\n4 20 6\ndirect\n0.000000 0.182735 0.682735 Er\n0.000000 0.817265 0.317265 Er\n0.000000 0.682735 0.817265 Er\n0.000000 0.317265 0.182735 Er\n0.719289 0.000000 0.500000 Ga\n0.292253 0.292837 0.438571 Ga\n0.292253 0.707163 0.561429 Ga\n0.280712 0.500000 0.000000 Ga\n0.719289 0.500000 0.000000 Ga\n0.292253 0.061429 0.207163 Ga\n0.707747 0.938571 0.792837 Ga\n0.707747 0.061429 0.207163 Ga\n0.707747 0.792837 0.061429 Ga\n0.707747 0.292837 0.438571 Ga\n0.292253 0.792837 0.061429 Ga\n0.292253 0.561429 0.292837 Ga\n0.707747 0.207163 0.938571 Ga\n0.292253 0.938571 0.792837 Ga\n0.707747 0.561429 0.292837 Ga\n0.707747 0.707163 0.561429 Ga\n0.280712 0.000000 0.500000 Ga\n0.292253 0.438571 0.707163 Ga\n0.292253 0.207163 0.938571 Ga\n0.707747 0.438571 0.707163 Ga\n0.500000 0.821423 0.321423 Os\n0.500000 0.178578 0.678577 Os\n0.500000 0.678577 0.821423 Os\n0.500000 0.321423 0.178578 Os\n0.000000 0.000000 0.000000 Os\n0.000000 0.500000 0.500000 Os\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Er",
"Ga",
"Os"
],
"chemical_system": "Er-Ga-Os",
"density": 10.539561341170335,
"density_atomic": 0.05941327087267925,
"volume": 504.9376942112654,
"volume_molar": 10.136019565233592,
"formula_full": "Er4 Ga20 Os6",
"formula_reduced": "Er2Ga10Os3",
"formula_anonymous": "A2B3C10",
"energy_above_hull": 1.3184278833333336,
"spacegroup": 127
},
{
"id": "jvasp-95186",
"created_at": "2022-09-04T14:36:17.890047Z",
"updated_at": "2022-09-04T14:36:17.890076Z",
"structure_string": "Cu4 Sb4 Pb4 S12\n1.0\n7.876434 0.000022 0.000043\n0.000032 8.215228 0.000077\n-0.000016 -0.000070 8.761485\nCu Sb Pb S\n4 4 4 12\ndirect\n0.242832 0.277932 0.428813 Cu\n0.742835 0.722069 0.928809 Cu\n0.757166 0.277930 0.428803 Cu\n0.257173 0.722069 0.928813 Cu\n0.499994 0.073093 0.054332 Sb\n-0.000000 0.926906 0.554335 Sb\n0.500004 0.490272 0.664169 Sb\n0.000000 0.509727 0.164169 Sb\n0.499998 0.559320 0.184661 Pb\n0.000000 0.440680 0.684662 Pb\n0.499999 0.926649 0.502453 Pb\n0.999992 0.073353 0.002452 Pb\n0.499998 0.232487 0.298277 S\n0.000003 0.767513 0.798281 S\n0.000003 0.238187 0.288172 S\n0.265185 0.564852 0.484476 S\n0.500002 0.761812 0.788173 S\n0.234815 0.435147 0.984470 S\n0.763232 0.108139 0.644183 S\n0.734818 0.564852 0.484470 S\n0.236762 0.108138 0.644188 S\n0.765182 0.435146 0.984475 S\n0.263230 0.891864 0.144186 S\n0.736759 0.891861 0.144185 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cu",
"Sb",
"Pb",
"S"
],
"chemical_system": "Cu-Pb-S-Sb",
"density": 5.72565710155903,
"density_atomic": 0.04233350824450684,
"volume": 566.9267914528256,
"volume_molar": 14.225470578100335,
"formula_full": "Cu4 Sb4 Pb4 S12",
"formula_reduced": "CuSbPbS3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.247697895,
"spacegroup": 31
}
]
}