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{
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{
"id": "jvasp-57258",
"created_at": "2022-09-04T14:38:33.570418Z",
"updated_at": "2022-09-04T14:38:33.570446Z",
"structure_string": "Zn4 Si4 O12\n1.0\n5.155287 0.012662 1.428944\n1.759764 6.540591 0.423336\n0.012149 -0.012666 6.786385\nZn Si O\n4 4 12\ndirect\n0.750000 0.890999 0.109000 Zn\n0.750001 0.234412 0.765587 Zn\n0.250000 0.765587 0.234414 Zn\n0.250000 0.109000 0.891000 Zn\n0.234730 0.218516 0.387133 Si\n0.765270 0.781483 0.612867 Si\n0.734730 0.387133 0.218517 Si\n0.265270 0.612866 0.781484 Si\n0.124530 0.140266 0.618364 O\n0.624530 0.618364 0.140267 O\n0.023475 0.616826 0.672401 O\n0.643240 0.963028 0.790387 O\n0.143240 0.790385 0.963030 O\n0.476525 0.327599 0.383174 O\n0.375471 0.381635 0.859734 O\n0.523475 0.672400 0.616827 O\n0.856761 0.209614 0.036971 O\n0.976526 0.383173 0.327600 O\n0.875471 0.859733 0.381636 O\n0.356760 0.036971 0.209614 O\n",
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"elements": [
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],
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"formula_full": "Zn4 Si4 O12",
"formula_reduced": "ZnSiO3",
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"energy_above_hull": 1.3963138999999996,
"spacegroup": 15
},
{
"id": "jvasp-51653",
"created_at": "2022-09-04T14:38:17.305702Z",
"updated_at": "2022-09-04T14:38:17.305720Z",
"structure_string": "Zn4 Si4 O12\n1.0\n5.213088 0.233265 1.172842\n1.480289 6.608784 0.411946\n0.347659 -0.075500 6.775722\nZn Si O\n4 4 12\ndirect\n0.250000 0.765462 0.234538 Zn\n0.250000 0.108846 0.891153 Zn\n0.750001 0.891154 0.108846 Zn\n0.750000 0.234538 0.765461 Zn\n0.234841 0.218524 0.387175 Si\n0.734841 0.387175 0.218524 Si\n0.265160 0.612825 0.781476 Si\n0.765160 0.781476 0.612825 Si\n0.143302 0.790376 0.962994 O\n0.875483 0.859742 0.381611 O\n0.643302 0.962994 0.790376 O\n-0.023192 0.383337 0.327514 O\n0.624518 0.618389 0.140258 O\n0.124518 0.140258 0.618388 O\n0.856699 0.209624 0.037006 O\n0.375483 0.381611 0.859742 O\n0.356699 0.037006 0.209624 O\n0.476808 0.327514 0.383337 O\n0.023193 0.616662 0.672486 O\n0.523193 0.672486 0.616662 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Si",
"O"
],
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"density": 4.113551384163639,
"density_atomic": 0.08753944714987796,
"volume": 228.46842938998253,
"volume_molar": 6.879345205012979,
"formula_full": "Zn4 Si4 O12",
"formula_reduced": "ZnSiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.3963258999999997,
"spacegroup": 15
},
{
"id": "jvasp-24258",
"created_at": "2022-09-04T14:37:47.649659Z",
"updated_at": "2022-09-04T14:37:47.649671Z",
"structure_string": "Zn4 Si6 Pb8 S2 O30\n1.0\n0.000000 11.366614 -0.008199\n5.265544 0.000000 0.000000\n0.000000 -3.899575 -12.071694\nZn Si Pb S O\n4 6 8 2 30\ndirect\n0.641320 0.016177 0.612717 Zn\n0.917615 0.995900 0.355543 Zn\n0.082384 0.495901 0.644456 Zn\n0.358679 0.516177 0.387283 Zn\n0.362297 0.441068 0.816547 Si\n0.923043 0.983831 0.624184 Si\n0.076956 0.483831 0.375816 Si\n0.637702 0.941067 0.183453 Si\n0.486553 0.015190 0.346946 Si\n0.513446 0.515189 0.653053 Si\n0.814782 0.488078 0.127928 Pb\n0.849447 0.492581 0.783457 Pb\n0.545775 0.954405 0.884581 Pb\n0.150552 0.992581 0.216543 Pb\n0.454224 0.454406 0.115419 Pb\n0.267467 0.087514 0.565709 Pb\n0.732532 0.587514 0.434290 Pb\n0.185217 0.988078 0.872071 Pb\n0.145510 0.508877 0.031012 S\n0.854489 0.008877 0.968988 S\n0.397061 0.419377 0.547048 O\n0.055514 0.839840 0.687166 O\n0.103712 0.512687 0.907081 O\n0.476676 0.323905 0.334111 O\n0.596555 0.768458 0.070215 O\n0.235542 0.724675 0.069179 O\n0.403444 0.268458 0.929785 O\n0.523323 0.823905 0.665889 O\n0.214894 0.267885 0.069965 O\n0.896287 0.012687 0.092919 O\n0.957298 0.035268 0.922919 O\n0.064433 0.793170 0.356889 O\n0.356605 0.881872 0.350694 O\n0.481069 0.404801 0.765236 O\n0.602938 0.919376 0.452952 O\n0.935566 0.293170 0.643111 O\n0.654965 0.241589 0.164046 O\n0.239572 0.308309 0.727855 O\n0.643394 0.381873 0.649305 O\n0.117641 0.403016 0.507655 O\n0.518930 0.904800 0.234764 O\n0.764457 0.224675 0.930821 O\n0.811435 0.875814 0.670723 O\n0.760427 0.808309 0.272145 O\n0.345034 0.741588 0.835953 O\n0.944486 0.339841 0.312834 O\n0.188564 0.375815 0.329277 O\n0.785105 0.767885 0.930034 O\n0.042701 0.535268 0.077081 O\n0.882358 0.903015 0.492344 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
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"Si",
"Pb",
"S",
"O"
],
"chemical_system": "O-Pb-S-Si-Zn",
"density": 6.047394290140247,
"density_atomic": 0.0691872778597164,
"volume": 722.6762137018834,
"volume_molar": 8.704115765633166,
"formula_full": "Zn4 Si6 Pb8 S2 O30",
"formula_reduced": "Zn2Si3Pb4SO15",
"formula_anonymous": "AB2C3D4E15",
"energy_above_hull": 2.2334056952,
"spacegroup": 4
},
{
"id": "jvasp-30781",
"created_at": "2022-09-04T14:38:37.414548Z",
"updated_at": "2022-09-04T14:38:37.414580Z",
"structure_string": "Zn4 Sn12 O28\n1.0\n5.233426 0.000000 -0.000000\n0.000000 10.291181 0.000000\n0.000000 0.000000 10.253908\nZn Sn O\n4 12 28\ndirect\n0.662281 0.750000 0.869587 Zn\n0.162280 0.250000 0.630413 Zn\n0.337720 0.250000 0.130413 Zn\n0.837720 0.750000 0.369587 Zn\n0.640838 0.015294 0.640336 Sn\n0.359163 0.515294 0.359664 Sn\n0.859163 0.484706 0.140336 Sn\n0.176388 0.750000 0.644233 Sn\n0.676388 0.250000 0.855767 Sn\n0.140838 0.984706 0.859664 Sn\n0.323613 0.750000 0.144233 Sn\n0.140838 0.515294 0.859664 Sn\n0.640838 0.484706 0.640336 Sn\n0.859163 0.015294 0.140336 Sn\n0.359163 0.984706 0.359664 Sn\n0.823613 0.250000 0.355767 Sn\n0.919370 0.620750 0.717271 O\n0.204693 0.750000 0.454822 O\n0.704693 0.250000 0.045178 O\n0.795308 0.250000 0.545178 O\n0.295308 0.750000 0.954822 O\n0.816129 0.917091 0.966940 O\n0.683872 0.582908 0.466940 O\n0.316128 0.082908 0.533060 O\n0.816129 0.582908 0.966940 O\n0.316128 0.417092 0.533060 O\n0.419369 0.379250 0.782729 O\n0.183872 0.417092 0.033060 O\n0.080631 0.120750 0.282729 O\n0.585574 0.121253 0.257903 O\n0.080631 0.379250 0.282729 O\n0.580631 0.620750 0.217271 O\n0.919370 0.879250 0.717271 O\n0.419369 0.120750 0.782729 O\n0.414427 0.621253 0.742097 O\n0.914427 0.378747 0.757903 O\n0.183872 0.082908 0.033060 O\n0.085574 0.878747 0.242097 O\n0.585574 0.378747 0.257903 O\n0.085574 0.621253 0.242097 O\n0.414427 0.878747 0.742097 O\n0.914427 0.121253 0.757903 O\n0.580631 0.879250 0.217271 O\n0.683872 0.917091 0.466940 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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],
"chemical_system": "O-Sn-Zn",
"density": 6.416986412131423,
"density_atomic": 0.07967314406940104,
"volume": 552.256353303603,
"volume_molar": 7.558557943633156,
"formula_full": "Zn4 Sn12 O28",
"formula_reduced": "ZnSn3O7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 1.6828145454545456,
"spacegroup": 62
},
{
"id": "jvasp-119568",
"created_at": "2022-09-04T14:38:53.403402Z",
"updated_at": "2022-09-04T14:38:53.403431Z",
"structure_string": "Zn4 Sn2 O8\n1.0\n5.348834 -0.000000 3.088151\n1.782945 5.042929 3.088151\n-0.000000 -0.000000 6.176302\nZn Sn O\n4 2 8\ndirect\n0.624999 0.125000 0.125000 Zn\n0.124999 0.625000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.125000 0.125000 0.125000 Zn\n0.499999 0.500000 0.500000 Sn\n0.749999 0.750000 0.750000 Sn\n0.896799 0.367734 0.367734 O\n0.367733 0.896800 0.367734 O\n0.367733 0.367734 0.896800 O\n0.367733 0.367734 0.367734 O\n0.353199 0.882266 0.882266 O\n0.882265 0.353200 0.882266 O\n0.882265 0.882266 0.353200 O\n0.882265 0.882266 0.882266 O\n",
"nsites": 14,
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],
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"density": 6.250022831394237,
"density_atomic": 0.08403448420101528,
"volume": 166.59827371000696,
"volume_molar": 7.166273247533352,
"formula_full": "Zn4 Sn2 O8",
"formula_reduced": "Zn2SnO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.8996894999999998,
"spacegroup": 227
},
{
"id": "jvasp-13298",
"created_at": "2022-09-04T14:36:39.669704Z",
"updated_at": "2022-09-04T14:36:39.669736Z",
"structure_string": "Zn4 Sn2 O8\n1.0\n6.195865 0.072748 0.044689\n3.160935 5.329403 0.044689\n3.155422 1.821783 5.152781\nZn Sn O\n4 2 8\ndirect\n0.984202 0.984203 0.015797 Zn\n0.265796 0.265796 0.234204 Zn\n0.125000 0.624999 0.625000 Zn\n0.624999 0.125000 0.625000 Zn\n0.624999 0.625000 0.125000 Sn\n0.624999 0.624999 0.625000 Sn\n0.389882 0.389882 0.377050 O\n0.389882 0.389882 0.843185 O\n0.390176 0.857812 0.376005 O\n0.857812 0.390177 0.376005 O\n0.392186 0.859822 0.873996 O\n0.859822 0.392187 0.873996 O\n0.860116 0.860117 0.406815 O\n0.860116 0.860117 0.872951 O\n",
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"elements": [
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],
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"density": 6.1988733332655634,
"density_atomic": 0.08334675524252362,
"volume": 167.97294578850241,
"volume_molar": 7.225405167215791,
"formula_full": "Zn4 Sn2 O8",
"formula_reduced": "Zn2SnO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-19361",
"created_at": "2022-09-04T14:38:35.655187Z",
"updated_at": "2022-09-04T14:38:35.655201Z",
"structure_string": "Zn4 Sn2 Sb2 O12\n1.0\n0.000000 5.414818 -0.009724\n8.043126 0.000000 0.000000\n0.000000 -0.001640 -5.417855\nZn Sn Sb O\n4 2 2 12\ndirect\n0.528429 0.750000 0.511090 Zn\n0.471572 0.250000 0.488908 Zn\n0.022781 0.750000 0.988575 Zn\n0.977219 0.250000 0.011423 Zn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.329248 0.572636 0.337893 O\n0.899773 0.750000 0.628047 O\n0.670753 0.072635 0.662106 O\n0.596390 0.250000 0.121018 O\n0.832307 0.927909 0.168157 O\n0.167693 0.072091 0.831842 O\n0.832307 0.572091 0.168157 O\n0.329248 0.927365 0.337893 O\n0.403610 0.750000 0.878980 O\n0.670753 0.427365 0.662106 O\n0.167693 0.427909 0.831842 O\n0.100227 0.250000 0.371951 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.576942210068109,
"density_atomic": 0.08476052650827433,
"volume": 235.95889294113337,
"volume_molar": 7.104888334326378,
"formula_full": "Zn4 Sn2 Sb2 O12",
"formula_reduced": "Zn2SnSbO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.44668396,
"spacegroup": 11
},
{
"id": "jvasp-49598",
"created_at": "2022-09-04T14:37:27.592329Z",
"updated_at": "2022-09-04T14:37:27.592357Z",
"structure_string": "Zn4 Sn4 O12\n1.0\n5.362104 0.000000 0.000000\n-0.000000 5.373146 0.000000\n0.000000 0.000000 7.915966\nZn Sn O\n4 4 12\ndirect\n0.008644 0.027770 0.250000 Zn\n0.508644 0.472231 0.750000 Zn\n0.491355 0.527770 0.250000 Zn\n0.991355 0.972231 0.750000 Zn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.167475 0.171861 0.929678 O\n0.667475 0.328139 0.070323 O\n0.332524 0.671862 0.929678 O\n0.832524 0.828139 0.070323 O\n0.167475 0.171861 0.570323 O\n0.373810 0.904948 0.250000 O\n0.126190 0.404948 0.250000 O\n0.626189 0.095053 0.750000 O\n0.332524 0.671862 0.570323 O\n0.873810 0.595053 0.750000 O\n0.667475 0.328139 0.429678 O\n0.832524 0.828139 0.429678 O\n",
"nsites": 20,
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],
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"volume_molar": 6.8673423983864295,
"formula_full": "Zn4 Sn4 O12",
"formula_reduced": "ZnSnO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.96400052,
"spacegroup": 62
},
{
"id": "jvasp-30684",
"created_at": "2022-09-04T14:38:33.794147Z",
"updated_at": "2022-09-04T14:38:33.794162Z",
"structure_string": "Zn4 Sn4 O8\n1.0\n3.298016 0.308925 0.722328\n2.522980 10.089156 0.078719\n0.026189 -0.647149 8.113242\nZn Sn O\n4 4 8\ndirect\n0.110212 0.057426 0.154738 Zn\n0.885784 0.922484 0.873514 Zn\n0.906225 0.760323 0.156806 Zn\n0.089840 0.219564 0.871381 Zn\n0.793322 0.193950 0.515709 Sn\n0.229294 0.402558 0.226476 Sn\n0.766759 0.577358 0.801687 Sn\n0.202707 0.786006 0.512477 Sn\n0.799882 0.660127 0.569914 O\n0.585329 0.272940 0.773649 O\n0.410720 0.706959 0.254549 O\n0.196132 0.319842 0.458290 O\n0.294443 0.015749 0.869674 O\n0.915686 0.262515 0.133771 O\n0.701587 0.964146 0.158556 O\n0.080362 0.717394 0.894426 O\n",
"nsites": 16,
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"elements": [
"Zn",
"Sn",
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],
"chemical_system": "O-Sn-Zn",
"density": 5.469850098294003,
"density_atomic": 0.06096713410817574,
"volume": 262.43647883482174,
"volume_molar": 9.877683850637858,
"formula_full": "Zn4 Sn4 O8",
"formula_reduced": "ZnSnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-9251",
"created_at": "2022-09-04T14:38:11.942075Z",
"updated_at": "2022-09-04T14:38:11.942111Z",
"structure_string": "Zn4 Sn4 O8\n1.0\n3.398701 -0.073667 -0.141552\n-0.039636 7.947599 -0.635557\n-0.346786 0.529798 8.927444\nZn Sn O\n4 4 8\ndirect\n0.278870 0.618788 0.948397 Zn\n0.696886 0.353007 0.071683 Zn\n0.778501 0.872545 0.137614 Zn\n0.197262 0.099253 0.882472 Zn\n-0.084962 0.370740 0.687659 Sn\n0.639571 0.834898 0.682539 Sn\n0.336196 0.136898 0.337543 Sn\n0.060718 0.601055 0.332423 Sn\n0.421309 0.405627 0.263066 O\n0.667174 0.120508 0.765241 O\n0.308587 0.851291 0.254845 O\n0.554455 0.566172 0.757014 O\n0.152314 0.344236 0.939394 O\n0.180484 0.849527 0.849931 O\n0.823442 0.627565 0.080687 O\n0.795281 0.122271 0.170150 O\n",
"nsites": 16,
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],
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"density_atomic": 0.06615432842330936,
"volume": 241.85870193736906,
"volume_molar": 9.103169669360756,
"formula_full": "Zn4 Sn4 O8",
"formula_reduced": "ZnSnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "jvasp-11355",
"created_at": "2022-09-04T14:37:17.606674Z",
"updated_at": "2022-09-04T14:37:17.606699Z",
"structure_string": "Zn4 Sn4 O8\n1.0\n3.418879 0.194172 0.036682\n1.203731 8.143028 -0.051920\n1.611666 0.275752 9.147775\nZn Sn O\n4 4 8\ndirect\n0.582670 0.017532 0.318780 Zn\n0.413357 0.962386 0.709422 Zn\n0.307280 0.774815 0.099731 Zn\n0.688771 0.205097 0.928470 Zn\n0.817749 0.293752 0.574943 Sn\n-0.017419 0.361073 0.183238 Sn\n0.013465 0.618845 0.844963 Sn\n0.178271 0.686168 0.453259 Sn\n0.574065 0.811735 0.539046 O\n0.114927 0.337259 0.948880 O\n0.881121 0.642656 0.079319 O\n0.421958 0.168184 0.489156 O\n0.835066 0.091520 0.740491 O\n0.589256 0.182554 0.149048 O\n0.160965 0.888397 0.287710 O\n0.406788 0.797360 0.879152 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 252.09965713141173,
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"formula_full": "Zn4 Sn4 O8",
"formula_reduced": "ZnSnO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.5603022749999998,
"spacegroup": 12
},
{
"id": "jvasp-27655",
"created_at": "2022-09-04T14:37:15.207890Z",
"updated_at": "2022-09-04T14:37:15.207916Z",
"structure_string": "Zn4 W6 O16\n1.0\n2.910013 -5.040291 -0.000000\n2.910013 5.040291 -0.000000\n-0.000000 -0.000000 10.572242\nZn W O\n4 6 16\ndirect\n0.666666 0.333332 0.963492 Zn\n0.333332 0.666666 0.463493 Zn\n0.666666 0.333332 0.574163 Zn\n0.333332 0.666666 0.074164 Zn\n0.182551 0.365103 0.757442 W\n0.817448 0.182551 0.257442 W\n0.365103 0.182551 0.257442 W\n0.817447 0.634896 0.257442 W\n0.634896 0.817447 0.757442 W\n0.182551 0.817448 0.757442 W\n0.485324 0.514675 0.628657 O\n0.970649 0.485324 0.128657 O\n0.333332 0.666666 0.893735 O\n0.000000 0.000000 0.162040 O\n0.000000 0.000000 0.662040 O\n0.514675 0.485324 0.128657 O\n0.029350 0.514675 0.628657 O\n0.166788 0.833211 0.351590 O\n0.166788 0.333575 0.351590 O\n0.333575 0.166788 0.851590 O\n0.833211 0.166788 0.851590 O\n0.485324 0.970649 0.628657 O\n0.666423 0.833211 0.351590 O\n0.833211 0.666423 0.851590 O\n0.514675 0.029350 0.128657 O\n0.666666 0.333332 0.393735 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Zn",
"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 8.677509430251996,
"density_atomic": 0.08383506714181657,
"volume": 310.1327509646773,
"volume_molar": 7.183319540751203,
"formula_full": "Zn4 W6 O16",
"formula_reduced": "Zn2W3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 3.622359138461539,
"spacegroup": 186
}
]
}