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{
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"structure_string": "Ca4 Ti2 Sb2 O12\n1.0\n0.000000 5.486742 -0.002164\n7.922747 0.000000 0.000000\n0.000000 -0.005833 -5.690123\nCa Ti Sb O\n4 2 2 12\ndirect\n0.484322 0.750000 0.436662 Ca\n0.515678 0.250000 0.563337 Ca\n0.012297 0.750000 0.950884 Ca\n0.987703 0.250000 0.049115 Ca\n0.500000 0.500000 -0.000000 Ti\n0.500000 0.000000 -0.000000 Ti\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.313167 0.552384 0.708541 O\n0.594387 0.750000 0.032312 O\n0.686833 0.052384 0.291458 O\n0.099937 0.250000 0.466210 O\n0.206657 0.947493 0.191613 O\n0.793343 0.052508 0.808386 O\n0.206657 0.552508 0.191613 O\n0.313167 0.947616 0.708541 O\n0.900063 0.750000 0.533789 O\n0.686833 0.447616 0.291458 O\n0.793343 0.447492 0.808386 O\n0.405613 0.250000 0.967687 O\n",
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{
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"structure_string": "Pr2 N2 Cl8 O8\n1.0\n6.893931 0.000000 0.000000\n0.000000 8.812213 0.000000\n-0.000000 0.000000 5.877570\nPr N Cl O\n2 2 8 8\ndirect\n-0.000000 0.637906 0.500000 Pr\n0.500000 0.362094 -0.000000 Pr\n-0.000000 0.209057 -0.000000 N\n0.500000 0.790943 0.500000 N\n0.639293 0.006253 0.244511 Cl\n0.360707 0.006253 0.755489 Cl\n0.139293 -0.006253 0.255489 Cl\n0.860707 -0.006253 0.744511 Cl\n0.252270 0.605468 0.892460 Cl\n0.752270 0.394532 0.607540 Cl\n0.247730 0.394532 0.392460 Cl\n0.747730 0.605468 0.107540 Cl\n0.137339 0.271339 0.907043 O\n0.479976 0.141198 0.243860 O\n0.520024 0.141198 0.756140 O\n0.020024 0.858802 0.743860 O\n-0.020024 0.858802 0.256140 O\n0.362661 0.728661 0.407043 O\n0.637339 0.728661 0.592957 O\n0.862661 0.271339 0.092957 O\n",
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{
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"updated_at": "2022-09-04T14:38:33.979366Z",
"structure_string": "K2 Mn2 P2 H4 O10\n1.0\n4.861874 0.000000 0.000000\n0.000000 5.703418 0.000000\n0.000000 0.000000 8.317321\nK Mn P H O\n2 2 2 4 10\ndirect\n0.628104 0.500000 0.458423 K\n0.128105 0.000000 0.541577 K\n0.522970 0.500000 0.019992 Mn\n0.022970 0.000000 0.980008 Mn\n0.083397 0.500000 0.778574 P\n0.583397 0.000000 0.221426 P\n0.073178 0.361382 0.202152 H\n0.573177 0.138618 0.797848 H\n0.073178 0.638618 0.202152 H\n0.573177 0.861382 0.797848 H\n0.725027 0.781519 0.138394 O\n0.194448 0.500000 0.214205 O\n0.694448 0.000000 0.785795 O\n0.272435 0.000000 0.184868 O\n0.772435 0.500000 0.815132 O\n0.635233 0.000000 0.402433 O\n0.135233 0.500000 0.597567 O\n0.725027 0.218482 0.138394 O\n0.225027 0.281519 0.861606 O\n0.225027 0.718482 0.861606 O\n",
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{
"id": "jvasp-59151",
"created_at": "2022-09-04T14:38:34.014706Z",
"updated_at": "2022-09-04T14:38:34.014738Z",
"structure_string": "Cd8 P4 Cl8\n1.0\n0.000000 7.805580 -0.016001\n9.042126 0.000000 0.000000\n0.000000 -3.987420 -6.972719\nCd P Cl\n8 4 8\ndirect\n0.432873 0.423802 0.727337 Cd\n0.567127 0.923802 0.772663 Cd\n0.567127 0.576199 0.272662 Cd\n0.432873 0.076198 0.227337 Cd\n0.973212 0.296971 0.795238 Cd\n0.026788 0.796972 0.704762 Cd\n0.026788 0.703029 0.204762 Cd\n0.973212 0.203029 0.295238 Cd\n0.068213 0.391725 0.557590 P\n0.931787 0.608275 0.442410 P\n0.068213 0.108275 0.057590 P\n0.931787 0.891726 0.942410 P\n0.240380 0.033162 0.694285 Cl\n0.240380 0.466839 0.194285 Cl\n0.759620 0.533162 0.805715 Cl\n0.759620 0.966839 0.305715 Cl\n0.580642 0.199071 0.575032 Cl\n0.419358 0.699071 0.924968 Cl\n0.419358 0.800929 0.424968 Cl\n0.580642 0.300929 0.075032 Cl\n",
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{
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"created_at": "2022-09-04T14:38:43.060122Z",
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"structure_string": "Na2 Pr2 Ti4 O12\n1.0\n5.442199 0.000000 0.000000\n0.000000 5.518242 0.000000\n-0.000000 0.000000 7.722368\nNa Pr Ti O\n2 2 4 12\ndirect\n0.499918 0.773439 0.500000 Na\n0.999919 0.226561 -0.000000 Na\n0.010462 0.293081 0.500000 Pr\n0.510462 0.706918 -0.000000 Pr\n0.511072 0.240886 0.752193 Ti\n0.011072 0.759114 0.252192 Ti\n0.511072 0.240886 0.247808 Ti\n0.011072 0.759114 0.747808 Ti\n0.930935 0.738256 0.500000 O\n0.566937 0.236176 0.500000 O\n0.208071 0.038852 0.713968 O\n0.276732 0.534066 0.284373 O\n0.776732 0.465934 0.215627 O\n0.208071 0.038852 0.286032 O\n0.776732 0.465934 0.784373 O\n0.708071 0.961148 0.213968 O\n0.430935 0.261744 -0.000000 O\n0.276732 0.534066 0.715627 O\n0.708071 0.961148 0.786033 O\n0.066937 0.763824 -0.000000 O\n",
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{
"id": "jvasp-57737",
"created_at": "2022-09-04T14:38:34.024621Z",
"updated_at": "2022-09-04T14:38:34.024643Z",
"structure_string": "Y4 Al4 O12\n1.0\n5.209214 0.000000 0.000000\n0.000000 5.366213 0.000000\n0.000000 0.000000 7.423053\nY Al O\n4 4 12\ndirect\n0.012464 0.946040 0.750000 Y\n0.512463 0.553959 0.250000 Y\n0.487536 0.446040 0.750000 Y\n0.987535 0.053959 0.250000 Y\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.585997 0.022921 0.750000 O\n0.085998 0.477079 0.250000 O\n0.705159 0.294183 0.045267 O\n0.205159 0.205817 0.954733 O\n0.794840 0.794183 0.454733 O\n0.205159 0.205817 0.545267 O\n0.294840 0.705816 0.954733 O\n0.794840 0.794183 0.045267 O\n0.414002 0.977079 0.250000 O\n0.705159 0.294183 0.454733 O\n0.294840 0.705816 0.545267 O\n0.914001 0.522920 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:38:34.029176Z",
"updated_at": "2022-09-04T14:38:34.029202Z",
"structure_string": "Li3 Fe5 O12\n1.0\n4.803514 -0.009052 -0.011927\n-0.057308 5.143337 0.002205\n-0.020870 -0.602501 7.040238\nLi Fe O\n3 5 12\ndirect\n0.500969 0.063640 0.720411 Li\n0.498733 0.060477 0.210070 Li\n0.001362 0.578575 0.213969 Li\n0.512982 0.473673 0.011582 Fe\n0.499334 0.476772 0.499572 Fe\n0.001759 0.606943 0.702640 Fe\n-0.003039 0.993459 0.015826 Fe\n0.990637 0.003706 0.498567 Fe\n0.689862 0.781543 0.077306 O\n0.299584 0.777805 0.588653 O\n0.830594 0.649560 0.462372 O\n0.172623 0.646716 0.936571 O\n0.371520 0.471306 0.263036 O\n0.668056 0.153208 0.451586 O\n0.813148 0.286655 0.086096 O\n0.178442 0.302088 0.593959 O\n0.872736 0.944194 0.760548 O\n0.315015 0.159316 0.953781 O\n0.662248 0.456863 0.760120 O\n0.123421 0.972712 0.263726 O\n",
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{
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"updated_at": "2022-09-04T14:38:39.793944Z",
"structure_string": "Zn2 Ni2 Ge4 O12\n1.0\n5.143436 -0.049124 0.825008\n0.983063 6.528249 0.501783\n-0.060574 0.018072 6.620609\nZn Ni Ge O\n2 2 4 12\ndirect\n0.750001 0.267793 0.732208 Zn\n0.249999 0.732208 0.267791 Zn\n0.250001 0.090344 0.909655 Ni\n0.750000 0.909656 0.090344 Ni\n0.787065 0.395318 0.205277 Ge\n0.712936 0.794724 0.604681 Ge\n0.212935 0.604683 0.794722 Ge\n0.287063 0.205277 0.395318 Ge\n0.628544 0.973533 0.798430 O\n0.871455 0.201573 0.026469 O\n0.617047 0.630850 0.132897 O\n0.882957 0.867104 0.369148 O\n0.382954 0.369150 0.867103 O\n0.908645 0.569078 0.706850 O\n0.091355 0.430922 0.293149 O\n0.408643 0.706851 0.569077 O\n0.128545 0.798428 0.973531 O\n0.591359 0.293150 0.430922 O\n0.117044 0.132896 0.630853 O\n0.371457 0.026467 0.201569 O\n",
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{
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"created_at": "2022-09-04T14:38:39.737340Z",
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"structure_string": "Sr4 V2 Mo2 O12\n1.0\n6.412640 -0.000007 2.242669\n-3.206259 5.540200 2.275422\n0.000127 -0.000007 6.793492\nSr V Mo O\n4 2 2 12\ndirect\n0.500001 0.500000 0.500000 Sr\n0.000000 0.499999 0.000001 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000001 0.499998 Sr\n0.000000 -0.000001 0.999999 V\n0.500000 0.999999 0.500000 V\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 -0.000000 Mo\n1.000000 0.247102 0.752898 O\n0.499999 0.247103 0.252896 O\n0.252898 0.752895 0.500002 O\n0.752895 0.752894 0.000001 O\n0.747103 0.247103 0.499999 O\n0.749999 -0.000000 0.249999 O\n0.250002 0.500000 0.249998 O\n0.749998 0.499999 0.750002 O\n0.500001 0.752895 0.747103 O\n0.250001 -0.000001 0.750000 O\n0.247105 0.247104 0.999999 O\n0.999999 0.752897 0.247104 O\n",
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{
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"updated_at": "2022-09-04T14:38:34.099431Z",
"structure_string": "Nd4 Ni2 Pt2 O12\n1.0\n5.818628 0.000000 0.000000\n-0.000000 4.444860 3.108816\n-0.000000 -0.002283 9.513471\nNd Ni Pt O\n4 2 2 12\ndirect\n0.427926 0.230006 0.749450 Nd\n0.572074 0.769995 0.250551 Nd\n0.927926 0.769995 0.750550 Nd\n0.072074 0.230006 0.249450 Nd\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.802052 0.257841 0.051384 O\n0.197948 0.742160 0.948616 O\n0.801083 0.861949 0.448441 O\n0.198917 0.138052 0.551559 O\n0.301083 0.138051 0.051559 O\n0.969003 0.644385 0.252434 O\n0.469003 0.355615 0.247566 O\n0.530998 0.644386 0.752434 O\n0.697949 0.257841 0.551384 O\n0.030997 0.355615 0.747566 O\n0.698917 0.861949 0.948441 O\n0.302052 0.742160 0.448616 O\n",
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{
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"structure_string": "Fe4 H8 O8\n1.0\n3.128321 0.000204 -0.526812\n1.543744 5.385102 -0.381308\n0.006766 0.124008 9.600389\nFe H O\n4 8 8\ndirect\n0.435188 0.491504 0.505152 Fe\n0.171296 0.258497 0.744851 Fe\n0.935333 -0.008673 0.005144 Fe\n0.671151 0.758674 0.244858 Fe\n0.238480 0.406896 0.027084 H\n0.479400 0.676589 0.778991 H\n0.979081 0.176871 0.278854 H\n0.738291 0.907065 0.527098 H\n0.868173 0.842928 0.722901 H\n0.127065 0.073407 0.471009 H\n0.367979 0.343105 0.222915 H\n0.627374 0.573131 0.971143 H\n0.533368 0.517830 0.728239 O\n0.317132 0.498574 0.276606 O\n0.073114 0.232167 0.521762 O\n0.817256 -0.001595 0.776588 O\n0.573255 0.732014 0.021771 O\n0.033224 0.017989 0.228228 O\n0.789226 0.751592 0.473413 O\n0.289351 0.251428 0.973395 O\n",
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"structure_string": "B4 H8 C4 O4\n1.0\n5.220288 2.218037 -0.864115\n-5.220288 2.218037 0.864115\n-0.243375 0.000000 10.033490\nB H C O\n4 8 4 4\ndirect\n0.642958 0.485924 0.485251 B\n0.485923 0.642958 0.014749 B\n0.357044 0.514078 0.514749 B\n0.514078 0.357044 -0.014749 B\n0.515908 0.205536 0.485850 H\n0.205536 0.515908 0.014150 H\n0.794465 0.484094 0.985850 H\n0.484093 0.794466 0.514150 H\n0.806374 0.662098 0.389514 H\n0.337904 0.193627 0.889514 H\n0.193627 0.337904 0.610485 H\n0.662097 0.806375 0.110486 H\n0.861094 0.618367 0.612633 C\n0.618366 0.861095 0.887367 C\n0.138907 0.381635 0.387367 C\n0.381635 0.138907 0.112633 C\n-0.015668 0.281064 0.286353 O\n0.015668 0.718937 0.713647 O\n0.718937 0.015669 0.786352 O\n0.281064 -0.015667 0.213647 O\n",
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"formula_reduced": "BH2CO",
"formula_anonymous": "ABCD2",
"energy_above_hull": 3.793093216666666,
"spacegroup": 15
}
]
}