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{
"id": "jvasp-21326",
"created_at": "2022-09-04T14:37:06.913699Z",
"updated_at": "2022-09-04T14:37:06.913709Z",
"structure_string": "Zn4 Cu2 W2 O12\n1.0\n0.000000 5.001263 0.007954\n5.107185 0.000000 0.000000\n0.000000 -4.888541 -8.571515\nZn Cu W O\n4 2 2 12\ndirect\n0.255090 0.973341 0.263319 Zn\n0.744911 0.473341 0.236682 Zn\n0.744911 0.026660 0.736682 Zn\n0.255090 0.526660 0.763319 Zn\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.661669 0.116522 0.300939 O\n0.338331 0.616523 0.199062 O\n0.725817 0.691907 0.045447 O\n0.274184 0.191907 0.454554 O\n0.274184 0.308094 0.954554 O\n0.918522 0.198962 0.103207 O\n0.081479 0.801039 0.896794 O\n0.918522 0.301039 0.603207 O\n0.338332 0.883479 0.699062 O\n0.081478 0.698962 0.396794 O\n0.725817 0.808094 0.545447 O\n0.661669 0.383478 0.800939 O\n",
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],
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"formula_reduced": "Zn2CuWO6",
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"spacegroup": 14
},
{
"id": "jvasp-10157",
"created_at": "2022-09-04T14:37:10.181338Z",
"updated_at": "2022-09-04T14:37:10.181356Z",
"structure_string": "Zn4 F8\n1.0\n4.707679 0.000000 0.000000\n-0.000000 5.213994 0.000000\n0.000000 0.000000 5.739326\nZn F\n4 8\ndirect\n0.500000 0.749999 0.662803 Zn\n0.000000 0.250000 0.837198 Zn\n0.500000 0.250000 0.337197 Zn\n0.000000 0.749999 0.162803 Zn\n0.732591 0.079848 0.610997 F\n0.232591 0.920151 0.889004 F\n0.767409 0.579847 0.889004 F\n0.267409 0.420152 0.610997 F\n0.732591 0.579847 0.389004 F\n0.232591 0.420152 0.110997 F\n0.767409 0.079848 0.110997 F\n0.267409 0.920151 0.389004 F\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zn",
"F"
],
"chemical_system": "F-Zn",
"density": 4.875461726397899,
"density_atomic": 0.08518104877863181,
"volume": 140.87640586799483,
"volume_molar": 7.069812882499623,
"formula_full": "Zn4 F8",
"formula_reduced": "ZnF2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.00046,
"spacegroup": 60
},
{
"id": "jvasp-107724",
"created_at": "2022-09-04T14:38:48.149540Z",
"updated_at": "2022-09-04T14:38:48.149568Z",
"structure_string": "Zn4 Fe1 S5\n1.0\n3.800460 0.002022 15.360699\n1.873715 3.306463 15.360699\n0.003468 0.002022 15.823860\nZn Fe S\n4 1 5\ndirect\n0.000341 0.000341 0.000341 Zn\n0.600028 0.600027 0.600029 Zn\n0.199726 0.199726 0.199726 Zn\n0.799407 0.799405 0.799409 Zn\n0.400393 0.400393 0.400394 Fe\n0.950268 0.950266 0.950270 S\n0.549985 0.549984 0.549986 S\n0.149694 0.149694 0.149694 S\n0.749254 0.749252 0.749255 S\n0.350905 0.350904 0.350906 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"S"
],
"chemical_system": "Fe-S-Zn",
"density": 3.9960878151921464,
"density_atomic": 0.05036563651508002,
"volume": 198.5480715012088,
"volume_molar": 11.956844342068239,
"formula_full": "Zn4 Fe1 S5",
"formula_reduced": "Zn4FeS5",
"formula_anonymous": "AB4C5",
"energy_above_hull": 0.7153807099999999,
"spacegroup": 160
},
{
"id": "jvasp-110119",
"created_at": "2022-09-04T14:37:59.950639Z",
"updated_at": "2022-09-04T14:37:59.950671Z",
"structure_string": "Zn4 Fe1 Se5\n1.0\n4.008196 0.001508 16.186967\n1.975559 3.487522 16.186967\n0.002587 0.001508 16.675836\nZn Fe Se\n4 1 5\ndirect\n0.399741 0.399740 0.399740 Zn\n0.800013 0.800012 0.800011 Zn\n0.200221 0.200220 0.200220 Zn\n0.600467 0.600466 0.600465 Zn\n-0.000314 -0.000314 -0.000314 Fe\n0.049119 0.049119 0.049119 Se\n0.449809 0.449809 0.449808 Se\n0.850041 0.850040 0.850038 Se\n0.250256 0.250256 0.250256 Se\n0.650654 0.650654 0.650652 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"Se"
],
"chemical_system": "Fe-Se-Zn",
"density": 5.079303261685546,
"density_atomic": 0.04294411786242807,
"volume": 232.8607617936199,
"volume_molar": 14.023202850020093,
"formula_full": "Zn4 Fe1 Se5",
"formula_reduced": "Zn4FeSe5",
"formula_anonymous": "AB4C5",
"energy_above_hull": 0.4316323933333331,
"spacegroup": 160
},
{
"id": "jvasp-49616",
"created_at": "2022-09-04T14:36:32.838489Z",
"updated_at": "2022-09-04T14:36:32.838507Z",
"structure_string": "Zn4 Fe4 O12\n1.0\n0.000000 5.004141 0.000367\n5.063949 0.000000 0.000000\n0.000000 -5.003550 -7.286794\nZn Fe O\n4 4 12\ndirect\n0.254199 0.044863 0.250006 Zn\n0.254198 0.455137 0.750006 Zn\n0.745801 0.544863 0.249993 Zn\n0.745800 0.955137 0.749993 Zn\n0.500000 0.000000 -0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.499999 0.500000 0.500000 Fe\n-0.000000 0.000000 0.500000 Fe\n0.755230 0.188783 0.939343 O\n0.376543 0.311216 0.060660 O\n0.623456 0.688784 0.939339 O\n0.244769 0.811217 0.060656 O\n0.376543 0.188784 0.560660 O\n0.865262 0.944100 0.249996 O\n0.134738 0.444100 0.250003 O\n0.134737 0.055900 0.750003 O\n0.244769 0.688783 0.560656 O\n0.865261 0.555900 0.749996 O\n0.755230 0.311217 0.439344 O\n0.623456 0.811216 0.439339 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
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"density_atomic": 0.10831697267625126,
"volume": 184.64326970970677,
"volume_molar": 5.559738802892492,
"formula_full": "Zn4 Fe4 O12",
"formula_reduced": "ZnFeO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.65820328,
"spacegroup": 62
},
{
"id": "jvasp-9831",
"created_at": "2022-09-04T14:38:34.338953Z",
"updated_at": "2022-09-04T14:38:34.338970Z",
"structure_string": "Zn4 Fe4 O8\n1.0\n3.014382 -0.054479 -0.020586\n-1.280678 -7.814727 0.028831\n-1.314013 0.229709 -8.090007\nZn Fe O\n4 4 8\ndirect\n0.413674 0.052696 0.295718 Zn\n0.590523 0.927221 0.732476 Zn\n0.839124 0.735379 0.100482 Zn\n0.165027 0.244534 0.927723 Zn\n0.357762 0.305399 0.597452 Fe\n0.816887 0.404223 0.266596 Fe\n0.187238 0.575696 0.761606 Fe\n0.646396 0.674524 0.430753 Fe\n0.225915 0.736187 0.574839 O\n0.681347 0.394149 0.820555 O\n0.322802 0.585766 0.207653 O\n0.778237 0.243735 0.453365 O\n0.156980 0.086865 0.743304 O\n0.231508 0.246648 0.159227 O\n-0.152792 0.893050 0.284899 O\n0.772605 0.733265 0.868976 O\n",
"nsites": 16,
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"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.320089623224035,
"density_atomic": 0.08362216828127712,
"volume": 191.3368228647376,
"volume_molar": 7.201607999141477,
"formula_full": "Zn4 Fe4 O8",
"formula_reduced": "ZnFeO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.372210725,
"spacegroup": 2
},
{
"id": "jvasp-9289",
"created_at": "2022-09-04T14:37:33.438892Z",
"updated_at": "2022-09-04T14:37:33.438922Z",
"structure_string": "Zn4 Fe4 O8\n1.0\n3.038462 0.010021 -0.007982\n-0.122730 7.829567 0.043737\n-0.694552 0.005261 8.050792\nZn Fe O\n4 4 8\ndirect\n0.350957 0.052064 0.703516 Zn\n0.624815 0.927854 0.268288 Zn\n0.769775 0.736456 0.896027 Zn\n0.205973 0.243458 0.075768 Zn\n0.016285 0.310159 0.408813 Fe\n0.709706 0.401602 0.734448 Fe\n0.266066 0.578321 0.237345 Fe\n-0.040523 0.669751 0.562985 Fe\n0.436066 0.737820 0.425671 O\n0.741857 0.393746 0.188320 O\n0.233908 0.586171 0.783479 O\n0.539700 0.242095 0.546129 O\n0.128447 0.084270 0.256662 O\n0.212680 0.250527 0.844019 O\n0.847318 0.895647 0.715135 O\n0.763079 0.729393 0.127778 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.3157627678434896,
"density_atomic": 0.08355415795543952,
"volume": 191.4925647211118,
"volume_molar": 7.207469870274659,
"formula_full": "Zn4 Fe4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "jvasp-27661",
"created_at": "2022-09-04T14:37:20.166148Z",
"updated_at": "2022-09-04T14:37:20.166158Z",
"structure_string": "Zn4 Fe6 O16\n1.0\n2.848062 -4.932989 -0.000000\n2.848062 4.932989 0.000000\n-0.000000 -0.000000 9.358417\nZn Fe O\n4 6 16\ndirect\n0.666667 0.333333 0.971143 Zn\n0.333333 0.666667 0.471143 Zn\n0.666667 0.333333 0.571603 Zn\n0.333333 0.666667 0.071603 Zn\n0.162113 0.324226 0.754732 Fe\n0.837887 0.162112 0.254731 Fe\n0.324226 0.162113 0.254731 Fe\n0.837886 0.675773 0.254731 Fe\n0.675773 0.837886 0.754732 Fe\n0.162112 0.837887 0.754732 Fe\n0.482378 0.517621 0.639352 O\n0.964756 0.482378 0.139351 O\n0.333333 0.666667 0.859443 O\n0.000000 0.000000 0.147216 O\n0.000000 0.000000 0.647216 O\n0.517621 0.482378 0.139351 O\n0.035244 0.517621 0.639352 O\n0.157229 0.842770 0.358282 O\n0.157230 0.314460 0.358282 O\n0.314460 0.157230 0.858282 O\n0.842770 0.157229 0.858282 O\n0.482378 0.964756 0.639352 O\n0.685539 0.842770 0.358282 O\n0.842770 0.685539 0.858282 O\n0.517621 0.035244 0.139351 O\n0.666667 0.333333 0.359443 O\n",
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.384576506090826,
"density_atomic": 0.09887383355444233,
"volume": 262.96138285852714,
"volume_molar": 6.0907325462242365,
"formula_full": "Zn4 Fe6 O16",
"formula_reduced": "Zn2Fe3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.386885023076923,
"spacegroup": 186
},
{
"id": "jvasp-91444",
"created_at": "2022-09-04T14:35:58.581054Z",
"updated_at": "2022-09-04T14:35:58.581084Z",
"structure_string": "Zn4 Ga12 N12 O4\n1.0\n6.458251 -0.000233 -0.001605\n-3.229324 5.593434 0.005504\n-0.002600 0.008822 10.512830\nZn Ga N O\n4 12 12 4\ndirect\n0.837609 0.660923 0.746428 Zn\n0.659985 0.322276 0.996123 Zn\n0.666166 0.832387 0.495103 Zn\n0.322893 0.161752 0.243261 Zn\n0.175034 0.839953 0.001843 Ga\n0.841633 0.165722 0.252014 Ga\n0.330332 0.664168 0.250392 Ga\n0.678315 0.337914 0.502186 Ga\n0.840736 0.675149 0.252157 Ga\n0.162178 0.820922 0.501990 Ga\n0.664305 0.840190 0.000631 Ga\n0.165424 0.331356 0.000334 Ga\n0.332705 0.164690 0.750203 Ga\n0.325292 0.664857 0.750518 Ga\n0.835041 0.173807 0.752214 Ga\n0.161307 0.340154 0.500307 Ga\n0.163350 0.339120 0.185798 N\n0.666270 0.832962 0.187443 N\n0.333292 0.666243 0.936686 N\n0.323111 0.162765 0.936311 N\n0.166998 0.333193 0.686587 N\n0.163058 0.823692 0.185791 N\n0.327444 0.663360 0.436152 N\n0.836708 0.172737 0.436282 N\n0.838562 0.163045 0.936149 N\n0.175520 0.838553 0.685949 N\n0.660162 0.322881 0.686560 N\n0.836947 0.662635 0.436842 N\n0.677885 0.339322 0.195254 O\n0.333578 0.167329 0.445823 O\n0.660618 0.837888 0.697120 O\n0.837541 0.678051 0.945531 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"N",
"O"
],
"chemical_system": "Ga-N-O-Zn",
"density": 5.817338950884094,
"density_atomic": 0.08426481623695029,
"volume": 379.75517456795853,
"volume_molar": 7.146684736208183,
"formula_full": "Zn4 Ga12 N12 O4",
"formula_reduced": "ZnGa3N3O",
"formula_anonymous": "ABC3D3",
"energy_above_hull": 2.080288828125,
"spacegroup": 1
},
{
"id": "jvasp-9374",
"created_at": "2022-09-04T14:38:31.853988Z",
"updated_at": "2022-09-04T14:38:31.854012Z",
"structure_string": "Zn4 Ge4 N8\n1.0\n5.251603 0.000000 0.000000\n0.000000 5.508312 0.000000\n0.000000 0.000000 6.488208\nZn Ge N\n4 4 8\ndirect\n0.999896 0.583902 0.875297 Zn\n0.499896 0.916097 0.375297 Zn\n0.499896 0.416098 0.124703 Zn\n0.999896 0.083902 0.624703 Zn\n0.000281 0.076803 0.125413 Ge\n0.500280 0.923196 0.874588 Ge\n0.500280 0.423196 0.625413 Ge\n0.000281 0.576803 0.374588 Ge\n0.391400 0.597402 0.860475 N\n0.891400 0.402598 0.139525 N\n0.891400 0.902598 0.360475 N\n0.391400 0.097402 0.639525 N\n0.359422 0.566818 0.389265 N\n0.359422 0.066818 0.110735 N\n0.859422 0.933181 0.889265 N\n0.859422 0.433181 0.610736 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Ge",
"N"
],
"chemical_system": "Ge-N-Zn",
"density": 5.8768582510217975,
"density_atomic": 0.08524811787966727,
"volume": 187.68742815630182,
"volume_molar": 7.06425069524773,
"formula_full": "Zn4 Ge4 N8",
"formula_reduced": "ZnGeN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.3088007125,
"spacegroup": 33
},
{
"id": "jvasp-54743",
"created_at": "2022-09-04T14:38:18.183467Z",
"updated_at": "2022-09-04T14:38:18.183491Z",
"structure_string": "Zn4 H8 O8\n1.0\n0.000000 4.825981 -0.017585\n8.580348 0.000000 0.000000\n0.000000 -0.018190 -5.104011\nZn H O\n4 8 8\ndirect\n0.676532 0.632901 0.642287 Zn\n0.823493 0.380215 0.142204 Zn\n0.176507 0.880215 0.857795 Zn\n0.323468 0.132901 0.357712 Zn\n0.289072 0.416674 0.360030 H\n0.210968 0.596450 0.860155 H\n0.710928 0.916674 0.639969 H\n0.789031 0.096450 0.139844 H\n0.994585 0.909337 0.328935 H\n0.005415 0.409337 0.671064 H\n0.494687 0.603820 0.171181 H\n0.505313 0.103820 0.828818 H\n0.362879 0.675381 0.885270 O\n0.568666 0.533098 0.311597 O\n0.931442 0.480032 0.811538 O\n0.068558 0.980032 0.188461 O\n0.431334 0.033098 0.688402 O\n0.862855 0.837753 0.614863 O\n0.637121 0.175381 0.114729 O\n0.137145 0.337753 0.385136 O\n",
"nsites": 20,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-O-Zn",
"density": 3.1245765651244373,
"density_atomic": 0.09462856281863281,
"volume": 211.35267623510714,
"volume_molar": 6.363977831452611,
"formula_full": "Zn4 H8 O8",
"formula_reduced": "Zn(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.5397374799999997,
"spacegroup": 19
},
{
"id": "jvasp-54739",
"created_at": "2022-09-04T14:38:12.287249Z",
"updated_at": "2022-09-04T14:38:12.287279Z",
"structure_string": "Zn4 H8 O8\n1.0\n4.825616 0.000000 0.000000\n0.000000 5.103708 0.000000\n0.000000 0.000000 8.581419\nZn H O\n4 8 8\ndirect\n0.573426 0.642397 0.123674 Zn\n0.426575 0.142397 0.376326 Zn\n0.073426 0.857604 0.876326 Zn\n0.926575 0.357603 0.623674 Zn\n0.961003 0.360290 0.339931 H\n0.038997 0.860290 0.160069 H\n0.538998 0.639710 0.839931 H\n0.461003 0.139710 0.660069 H\n0.255387 0.328711 0.847245 H\n0.244614 0.671289 0.347245 H\n0.755387 0.171289 0.152755 H\n0.744614 0.828712 0.652755 H\n0.887081 0.885364 0.081139 O\n0.681484 0.311741 0.223484 O\n0.318517 0.811741 0.276516 O\n0.181483 0.188260 0.776516 O\n0.818518 0.688260 0.723484 O\n0.387081 0.614636 0.918861 O\n0.612920 0.114636 0.581139 O\n0.112920 0.385364 0.418861 O\n",
"nsites": 20,
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"elements": [
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"H",
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],
"chemical_system": "H-O-Zn",
"density": 3.1246489800749897,
"density_atomic": 0.09463075592305978,
"volume": 211.34777805496074,
"volume_molar": 6.363830343801063,
"formula_full": "Zn4 H8 O8",
"formula_reduced": "Zn(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.5397334799999995,
"spacegroup": 19
}
]
}