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{
"id": "jvasp-75492",
"created_at": "2022-09-04T14:36:06.417513Z",
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{
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{
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"structure_string": "Mg4 Cu4 P4 H24 O30\n1.0\n10.968015 2.536779 -1.954615\n-10.968015 2.536779 1.954615\n-0.070656 0.000000 10.481758\nMg Cu P H O\n4 4 4 24 30\ndirect\n0.962330 0.723827 0.965494 Mg\n0.723827 0.962330 0.534506 Mg\n0.037670 0.276173 0.034506 Mg\n0.276173 0.037671 0.465494 Mg\n0.102109 0.609449 0.867425 Cu\n0.609448 0.102109 0.632575 Cu\n0.897891 0.390552 0.132575 Cu\n0.390552 0.897891 0.367425 Cu\n0.827358 0.519335 0.273675 P\n0.519335 0.827358 0.226325 P\n0.172642 0.480666 0.726325 P\n0.480666 0.172643 0.773675 P\n0.536745 0.573787 0.641282 H\n0.767098 0.841510 0.232042 H\n0.841510 0.767098 0.267958 H\n0.232903 0.158490 0.767958 H\n0.206110 0.219773 0.432867 H\n0.219773 0.206110 0.067133 H\n0.793890 0.780228 0.567133 H\n0.780228 0.793890 0.932867 H\n0.463255 0.426214 0.358718 H\n0.426214 0.463256 0.141282 H\n0.573787 0.536745 0.858718 H\n0.158490 0.232903 0.732042 H\n0.836331 0.026395 0.830125 H\n0.973605 0.163670 0.330125 H\n0.163670 0.973605 0.169875 H\n0.786257 0.575677 0.587498 H\n0.575677 0.786257 0.912502 H\n0.213743 0.424324 0.412502 H\n0.424324 0.213743 0.087498 H\n0.130988 0.669521 0.573011 H\n0.026395 0.836331 0.669875 H\n0.669520 0.130988 0.926990 H\n0.869013 0.330480 0.426990 H\n0.330480 0.869013 0.073011 H\n0.843245 0.269880 0.976539 O\n0.156756 0.730120 0.023461 O\n0.269880 0.843245 0.523461 O\n0.730120 0.156756 0.476539 O\n0.223217 0.048733 0.078628 O\n0.253052 0.315889 0.088619 O\n0.776784 0.951268 0.921372 O\n0.951268 0.776784 0.578628 O\n0.746948 0.684112 0.911381 O\n0.684112 0.746948 0.588619 O\n0.275046 0.585842 0.141194 O\n0.315889 0.253052 0.411381 O\n0.048732 0.223217 0.421372 O\n0.585842 0.275046 0.358806 O\n-0.010555 0.216709 0.688091 O\n0.414159 0.724955 0.641194 O\n0.783292 0.010555 0.188091 O\n0.010555 0.783292 0.311910 O\n0.216708 -0.010555 0.811909 O\n0.563021 0.009160 0.211264 O\n0.009160 0.563021 0.288736 O\n0.436979 0.990840 0.788736 O\n0.990840 0.436980 0.711264 O\n0.470910 0.740701 0.371333 O\n0.740701 0.470910 0.128667 O\n0.529090 0.259300 0.628667 O\n0.259300 0.529091 0.871333 O\n0.306718 0.306718 0.750000 O\n0.724955 0.414159 0.858806 O\n0.693283 0.693283 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:37:58.711010Z",
"updated_at": "2022-09-04T14:37:58.711037Z",
"structure_string": "Ti1 Pt3\n1.0\n3.949618 -0.000000 -0.000000\n-0.000000 3.949618 -0.000000\n0.000000 0.000000 3.949618\nTi Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
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{
"id": "jvasp-97812",
"created_at": "2022-09-04T14:35:51.952653Z",
"updated_at": "2022-09-04T14:35:51.952674Z",
"structure_string": "Sb8 S12 O48\n1.0\n4.748635 0.000000 0.000000\n0.000000 12.822982 -2.465643\n0.000000 0.035462 14.465743\nSb S O\n8 12 48\ndirect\n0.412412 0.924813 0.283625 Sb\n0.310036 0.826678 0.933100 Sb\n0.810036 0.673322 0.566900 Sb\n0.689965 0.173322 0.066900 Sb\n0.912412 0.575187 0.216375 Sb\n0.087589 0.424813 0.783625 Sb\n0.587589 0.075187 0.716375 Sb\n0.189965 0.326678 0.433100 Sb\n0.863461 0.942164 0.108713 S\n0.363461 0.557836 0.391288 S\n0.636540 0.442164 0.608712 S\n0.825149 0.651246 0.821957 S\n0.325149 0.848754 0.678043 S\n0.136540 0.057836 0.891287 S\n0.674852 0.151246 0.321957 S\n0.558372 0.335903 0.895318 S\n0.058371 0.164097 0.604682 S\n0.441629 0.664097 0.104682 S\n0.941630 0.835903 0.395318 S\n0.174852 0.348754 0.178043 S\n0.400142 0.436614 0.900016 O\n0.547227 0.136399 0.227869 O\n0.047226 0.363600 0.272131 O\n0.452774 0.863600 0.772131 O\n0.952775 0.636399 0.727869 O\n0.569596 0.063311 0.369528 O\n0.930405 0.563311 0.869528 O\n0.430405 0.936689 0.630472 O\n0.570507 0.251159 0.384164 O\n0.070507 0.248841 0.115836 O\n0.429494 0.748841 0.615836 O\n0.900143 0.063386 0.599983 O\n0.069596 0.436689 0.130472 O\n0.018638 0.842277 0.677512 O\n0.863769 0.935729 0.211274 O\n0.543346 0.303097 0.986839 O\n0.363769 0.564271 0.288726 O\n0.136232 0.064270 0.788726 O\n0.636232 0.435729 0.711274 O\n0.044454 0.853971 0.060806 O\n0.544454 0.646029 0.439194 O\n0.955547 0.146029 0.939194 O\n0.455547 0.353971 0.560806 O\n0.572522 0.934695 0.073202 O\n0.072522 0.565305 0.426798 O\n0.427479 0.065305 0.926798 O\n0.927479 0.434695 0.573202 O\n0.990306 0.043851 0.096841 O\n0.490305 0.456149 0.403159 O\n0.009695 0.956149 0.903159 O\n0.099858 0.936614 0.400017 O\n0.509696 0.543851 0.596841 O\n0.518638 0.657723 0.822488 O\n0.481363 0.342277 0.177512 O\n0.981363 0.157723 0.322488 O\n0.057765 0.760123 0.316251 O\n0.557766 0.739877 0.183749 O\n0.942236 0.239877 0.683749 O\n0.442235 0.260123 0.816251 O\n0.629788 0.854683 0.379574 O\n0.129788 0.645316 0.120426 O\n0.370213 0.145316 0.620426 O\n0.870213 0.354683 0.879574 O\n0.956655 0.803097 0.486839 O\n0.456655 0.696903 0.013161 O\n0.043346 0.196903 0.513161 O\n0.929494 0.751159 0.884164 O\n0.599859 0.563386 0.099983 O\n",
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{
"id": "jvasp-38648",
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"updated_at": "2022-09-04T14:35:58.541243Z",
"structure_string": "Ni1 Ru1 O3\n1.0\n3.713863 0.000000 0.000000\n0.000000 3.713863 0.000000\n-0.000000 -0.000000 3.713863\nNi Ru O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
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{
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"created_at": "2022-09-04T14:36:09.314662Z",
"updated_at": "2022-09-04T14:36:09.314687Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n4.965834 -0.007024 0.002323\n0.070436 5.398901 0.012325\n0.025109 0.074396 6.190866\nLi Fe Si O\n3 2 2 8\ndirect\n0.510738 0.663510 0.252156 Li\n0.507134 0.668138 0.751011 Li\n-0.000693 0.331340 0.749008 Li\n0.008802 0.826352 0.007432 Fe\n0.499697 0.175709 0.490759 Fe\n0.492150 0.167841 0.995359 Si\n0.004899 0.835713 0.505160 Si\n0.614625 0.877312 0.999387 O\n0.163360 0.148466 0.980020 O\n0.578539 0.317007 0.213216 O\n0.122035 0.706049 0.284778 O\n0.117024 0.119919 0.520953 O\n0.669929 0.838875 0.501382 O\n0.103305 0.676951 0.725420 O\n0.602539 0.315887 0.774425 O\n",
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{
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"structure_string": "Li4 Dy2 P2 C2 O14\n1.0\n9.545472 0.000000 0.343865\n0.000000 6.593651 0.000000\n0.477684 0.000000 4.666770\nLi Dy P C O\n4 2 2 2 14\ndirect\n0.163051 0.997016 0.209214 Li\n0.163051 0.502984 0.209214 Li\n0.836949 0.497016 0.790785 Li\n0.836949 0.002984 0.790785 Li\n0.373804 0.750000 0.735575 Dy\n0.626196 0.250000 0.264424 Dy\n0.385506 0.250000 0.756337 P\n0.614494 0.750000 0.243662 P\n0.074695 0.750000 0.718488 C\n0.925305 0.250000 0.281511 C\n0.822983 0.250000 0.502246 O\n0.690682 0.940865 0.112930 O\n0.690682 0.559135 0.112930 O\n0.545479 0.250000 0.800374 O\n0.607802 0.750000 0.575834 O\n0.392198 0.250000 0.424165 O\n0.114650 0.750000 0.971092 O\n0.309318 0.440865 0.887069 O\n0.309318 0.059135 0.887069 O\n0.177017 0.750000 0.497753 O\n0.885350 0.250000 0.028907 O\n0.055050 0.250000 0.320432 O\n0.454521 0.750000 0.199625 O\n0.944950 0.750000 0.679567 O\n",
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{
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"structure_string": "Li4 Fe6 Te2 O16\n1.0\n5.866439 -0.093361 -0.014109\n2.806306 4.996156 -1.610272\n-0.055061 0.105373 10.127893\nLi Fe Te O\n4 6 2 16\ndirect\n0.292636 0.404785 0.570654 Li\n0.795741 0.396512 0.071112 Li\n0.207293 0.595270 0.929347 Li\n0.704338 0.603423 0.428886 Li\n0.250054 0.999963 0.250000 Fe\n0.749951 0.000039 0.749997 Fe\n0.495778 -0.003839 0.002135 Fe\n0.750051 0.999957 0.249998 Fe\n0.249945 0.000061 0.750008 Fe\n0.004238 0.003818 0.497867 Fe\n0.749945 0.500036 0.749990 Te\n0.250048 0.499969 0.250006 Te\n0.095749 0.263577 0.635759 O\n0.356161 0.758671 0.366449 O\n0.857741 0.756153 0.865298 O\n0.896406 0.749754 0.359136 O\n0.404150 0.736495 0.864230 O\n0.603694 0.250174 0.140872 O\n0.143923 0.241275 0.133564 O\n0.595824 0.805390 0.145925 O\n0.352425 0.252249 0.365372 O\n0.868818 0.244246 0.862483 O\n0.904278 0.194531 0.354068 O\n0.424579 0.188334 0.859388 O\n0.631079 0.755836 0.637505 O\n0.075325 0.811745 0.640621 O\n0.642162 0.243911 0.634691 O\n0.147677 0.747674 0.134635 O\n",
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{
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"structure_string": "Li2 Fe3 Te1 O8\n1.0\n5.976979 0.137571 0.097277\n3.107630 5.107430 0.097277\n3.107630 1.794190 4.782906\nLi Fe Te O\n2 3 1 8\ndirect\n0.128129 0.128128 0.128129 Li\n0.871871 0.871870 0.871873 Li\n-0.000000 0.500000 0.500001 Fe\n0.500000 -0.000000 0.500001 Fe\n0.500000 0.500000 0.000001 Fe\n0.500000 0.499999 0.500001 Te\n0.265147 0.265147 0.265148 O\n0.254076 0.254076 0.717601 O\n0.254076 0.717600 0.254077 O\n0.717600 0.254076 0.254077 O\n0.282400 0.745923 0.745925 O\n0.745923 0.282399 0.745925 O\n0.745923 0.745923 0.282401 O\n0.734853 0.734852 0.734855 O\n",
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"energy_above_hull": 2.7068023047619048,
"spacegroup": 166
},
{
"id": "jvasp-42486",
"created_at": "2022-09-04T14:36:54.386105Z",
"updated_at": "2022-09-04T14:36:54.386123Z",
"structure_string": "Li1 Nb1 Te3 O12\n1.0\n0.000000 4.873911 -0.022190\n8.692999 0.000000 0.000000\n0.000000 -0.008370 -5.219902\nLi Nb Te O\n1 1 3 12\ndirect\n0.000000 0.726486 0.000000 Li\n0.000000 0.108326 0.000000 Nb\n0.500000 0.416946 0.000000 Te\n-0.000000 0.919463 0.500000 Te\n0.500000 0.605721 0.500000 Te\n0.800482 0.918403 0.186100 O\n0.288114 0.442522 0.316552 O\n0.216647 0.072163 0.318063 O\n0.243110 0.751457 0.352658 O\n0.756889 0.751457 0.647341 O\n0.711886 0.442522 0.683448 O\n0.719320 0.582438 0.180514 O\n0.199518 0.918403 0.813900 O\n0.280680 0.582438 0.819486 O\n0.258572 0.262637 0.875390 O\n0.783353 0.072163 0.681937 O\n0.741427 0.262637 0.124609 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Te",
"O"
],
"chemical_system": "Li-Nb-O-Te",
"density": 5.0653394723333065,
"density_atomic": 0.0768663355141384,
"volume": 221.16313840501874,
"volume_molar": 7.834562061166968,
"formula_full": "Li1 Nb1 Te3 O12",
"formula_reduced": "LiNb(TeO4)3",
"formula_anonymous": "ABC3D12",
"energy_above_hull": 2.706775570588235,
"spacegroup": 3
}
]
}