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{
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{
"id": "jvasp-10679",
"created_at": "2022-09-04T14:36:41.437636Z",
"updated_at": "2022-09-04T14:36:41.437662Z",
"structure_string": "Rb2 Ag6 Se4\n1.0\n4.406227 0.000000 0.000000\n-2.203114 7.605263 -3.359469\n0.000000 0.045530 8.911661\nRb Ag Se\n2 6 4\ndirect\n0.863635 0.727269 0.952864 Rb\n0.136366 0.272731 0.047136 Rb\n0.311194 0.622386 0.566045 Ag\n0.941037 0.882072 0.594792 Ag\n0.688807 0.377613 0.433955 Ag\n0.408427 0.816851 0.356536 Ag\n0.591574 0.183149 0.643464 Ag\n0.058964 0.117928 0.405208 Ag\n0.480574 0.961144 0.786254 Se\n0.199944 0.399888 0.707754 Se\n0.800057 0.600112 0.292245 Se\n0.519428 0.038856 0.213745 Se\n",
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{
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"structure_string": "Y4 Ge4 Ru2\n1.0\n5.193908 0.003771 2.556545\n3.430411 3.899868 2.556545\n-0.018488 -0.008368 10.209986\nY Ge Ru\n4 4 2\ndirect\n0.816221 0.816222 0.111114 Y\n0.183779 0.183778 0.888885 Y\n0.001210 0.001210 0.326936 Y\n-0.001210 -0.001210 0.673065 Y\n0.645943 0.645944 0.434096 Ge\n0.354056 0.354056 0.565904 Ge\n0.514439 0.514439 0.123908 Ge\n0.485561 0.485560 0.876091 Ge\n0.727448 0.727448 0.629765 Ru\n0.272552 0.272552 0.370234 Ru\n",
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"spacegroup": 12
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{
"id": "jvasp-101715",
"created_at": "2022-09-04T14:36:41.405472Z",
"updated_at": "2022-09-04T14:36:41.405494Z",
"structure_string": "Ho2 Ni2 Ge2\n1.0\n4.289618 0.002727 3.382180\n2.329151 3.602205 3.382180\n-0.023984 -0.013063 6.827614\nHo Ni Ge\n2 2 2\ndirect\n0.448016 0.448017 0.812393 Ho\n0.551984 0.551986 0.187605 Ho\n0.167464 0.167464 0.783000 Ni\n0.832536 0.832538 0.216998 Ni\n0.830146 0.830149 0.601852 Ge\n0.169853 0.169854 0.398146 Ge\n",
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],
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"volume": 105.8360941715274,
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"formula_full": "Ho2 Ni2 Ge2",
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"formula_anonymous": "ABC",
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"spacegroup": 12
},
{
"id": "jvasp-30353",
"created_at": "2022-09-04T14:36:41.831466Z",
"updated_at": "2022-09-04T14:36:41.831482Z",
"structure_string": "Mn5 Ni1 O12\n1.0\n4.308067 2.477468 -0.221779\n-4.308067 2.477468 -0.221779\n0.000000 -0.868183 8.991694\nMn Ni O\n5 1 12\ndirect\n0.166663 0.833339 0.500000 Mn\n0.333331 0.666670 -0.000000 Mn\n0.500001 0.500001 0.500000 Mn\n0.666670 0.333331 -0.000000 Mn\n0.833339 0.166663 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.869418 0.535846 0.607710 O\n0.464156 0.130583 0.392289 O\n0.797031 0.797031 0.392337 O\n0.633581 0.633581 0.893408 O\n0.202970 0.202970 0.607662 O\n0.130583 0.464156 0.392289 O\n0.535846 0.869418 0.607710 O\n0.964299 0.295011 0.893410 O\n0.295011 0.964299 0.893410 O\n0.035702 0.704990 0.106590 O\n0.366420 0.366420 0.106591 O\n0.704990 0.035702 0.106590 O\n",
"nsites": 18,
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"elements": [
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"density": 4.584877508999533,
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"formula_full": "Mn5 Ni1 O12",
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"formula_anonymous": "AB5C12",
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{
"id": "jvasp-103615",
"created_at": "2022-09-04T14:36:41.861054Z",
"updated_at": "2022-09-04T14:36:41.861081Z",
"structure_string": "Mg2 Pb2\n1.0\n5.783306 -0.040595 1.596405\n4.743670 3.308454 1.596405\n-0.058293 -0.018096 5.418349\nMg Pb\n2 2\ndirect\n0.130043 0.130041 0.685936 Mg\n0.869960 0.869958 0.314062 Mg\n0.382176 0.382173 0.799668 Pb\n0.617826 0.617825 0.200331 Pb\n",
"nsites": 4,
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"elements": [
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{
"id": "jvasp-105584",
"created_at": "2022-09-04T14:36:41.988286Z",
"updated_at": "2022-09-04T14:36:41.988305Z",
"structure_string": "V2 Cu1 O6\n1.0\n4.726712 -0.026471 1.511566\n3.415526 3.267520 1.511566\n0.251668 0.100178 6.418868\nV Cu O\n2 1 6\ndirect\n0.810634 0.810634 0.153637 V\n0.189366 0.189367 0.846364 V\n-0.000000 0.000000 0.500000 Cu\n0.974474 0.974475 0.221302 O\n0.025525 0.025526 0.778699 O\n0.657625 0.657625 0.396804 O\n0.342375 0.342376 0.603198 O\n0.692040 0.692041 0.933008 O\n0.307960 0.307960 0.066993 O\n",
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"volume": 98.26573723810668,
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"formula_full": "V2 Cu1 O6",
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"spacegroup": 12
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{
"id": "jvasp-101636",
"created_at": "2022-09-04T14:36:41.985554Z",
"updated_at": "2022-09-04T14:36:41.985580Z",
"structure_string": "Hf2 Ni7\n1.0\n4.649563 -0.000951 0.649172\n-2.511188 3.913102 0.649172\n0.004302 0.007870 6.250159\nHf Ni\n2 7\ndirect\n0.108478 0.108478 0.227857 Hf\n0.891521 0.891522 0.772143 Hf\n-0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.467184 0.794575 0.154566 Ni\n0.532814 0.205425 0.845434 Ni\n0.205424 0.532815 0.845434 Ni\n0.794575 0.467185 0.154566 Ni\n0.499999 0.500000 0.500000 Ni\n",
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],
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"volume": 113.65429075780585,
"volume_molar": 7.604912632460821,
"formula_full": "Hf2 Ni7",
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"formula_anonymous": "A2B7",
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"spacegroup": 12
},
{
"id": "jvasp-43871",
"created_at": "2022-09-04T14:36:42.335671Z",
"updated_at": "2022-09-04T14:36:42.335715Z",
"structure_string": "V3 O6\n1.0\n5.186230 0.165520 0.278795\n1.192552 4.788797 0.000860\n1.192551 -2.291981 4.204689\nV O\n3 6\ndirect\n-0.000000 0.003198 0.996803 V\n0.499999 0.823493 0.176509 V\n0.499999 0.182901 0.817101 V\n0.226895 0.195311 0.188930 O\n0.285551 0.621008 0.952631 O\n0.285552 0.959022 0.614622 O\n0.714447 0.385379 0.040980 O\n0.714447 0.047370 0.378994 O\n0.773104 0.811072 0.804691 O\n",
"nsites": 9,
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"elements": [
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"density_atomic": 0.08888620982762696,
"volume": 101.25305171019549,
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"formula_full": "V3 O6",
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"spacegroup": 12
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{
"id": "jvasp-4498",
"created_at": "2022-09-04T14:36:42.920716Z",
"updated_at": "2022-09-04T14:36:42.920735Z",
"structure_string": "Fe2 P2 S6\n1.0\n5.845396 -0.003140 -0.872360\n-3.120208 4.942973 -0.872360\n-0.000781 -0.001416 6.680485\nFe P S\n2 2 6\ndirect\n0.331992 0.668007 -0.000000 Fe\n0.668008 0.331992 -0.000000 Fe\n0.058077 0.058077 0.172919 P\n0.941923 0.941922 0.827080 P\n0.419957 0.082575 0.247352 S\n0.917425 0.580042 0.752647 S\n0.255750 0.255750 0.754305 S\n0.744250 0.744249 0.245694 S\n0.580043 0.917424 0.752647 S\n0.082575 0.419957 0.247352 S\n",
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"formula_full": "Fe2 P2 S6",
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{
"id": "jvasp-11308",
"created_at": "2022-09-04T14:36:43.244160Z",
"updated_at": "2022-09-04T14:36:43.244186Z",
"structure_string": "V3 Zn2 O8\n1.0\n4.825497 0.203734 -1.128976\n-0.846117 5.028783 -2.709006\n0.279310 -0.158764 5.772200\nV Zn O\n3 2 8\ndirect\n0.500000 -0.000002 -0.000001 V\n-0.000000 0.732424 -0.000000 V\n0.000000 0.267574 0.000000 V\n0.594812 0.713810 0.427619 Zn\n0.405188 0.286191 0.572381 Zn\n0.111638 0.391836 0.783671 O\n0.888361 0.608163 0.216327 O\n0.132908 0.901240 0.802480 O\n0.867092 0.098758 0.197518 O\n0.363646 0.347341 0.234572 O\n0.363646 0.887231 0.234572 O\n0.636354 0.112768 0.765427 O\n0.636353 0.652658 0.765426 O\n",
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"formula_full": "V3 Zn2 O8",
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{
"id": "jvasp-106779",
"created_at": "2022-09-04T14:36:43.273049Z",
"updated_at": "2022-09-04T14:36:43.273069Z",
"structure_string": "Mg1 Zn3 S4\n1.0\n6.227192 -0.000902 1.106789\n5.155905 3.492072 1.106789\n0.061606 0.018895 6.302181\nMg Zn S\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.246353 0.246353 0.248214 Zn\n0.500000 0.499999 0.500000 Zn\n0.753648 0.753646 0.751787 Zn\n0.876152 0.876151 0.396999 S\n0.123849 0.123847 0.603001 S\n0.371937 0.371935 0.894966 S\n0.628064 0.628064 0.105034 S\n",
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{
"id": "jvasp-47817",
"created_at": "2022-09-04T14:36:43.498584Z",
"updated_at": "2022-09-04T14:36:43.498609Z",
"structure_string": "Li1 Mn2 Ni1 O6\n1.0\n-2.895155 0.035723 -0.019118\n-0.081738 -5.772909 0.074078\n1.427886 1.550664 6.014917\nLi Mn Ni O\n1 2 1 6\ndirect\n0.500000 0.000001 0.500000 Li\n0.169928 0.820027 0.838492 Mn\n0.830073 0.179974 0.161508 Mn\n0.500000 0.500001 0.500000 Ni\n0.983669 0.259577 0.469990 O\n0.327762 0.952565 0.155240 O\n0.016332 0.740424 0.530011 O\n0.342141 0.400276 0.186368 O\n0.672239 0.047436 0.844760 O\n0.657860 0.599726 0.813632 O\n",
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}