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{
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{
"id": "jvasp-42914",
"created_at": "2022-09-04T14:37:28.039823Z",
"updated_at": "2022-09-04T14:37:28.039849Z",
"structure_string": "Li2 V4 Si4 O16\n1.0\n0.000000 5.680002 -0.000015\n5.729154 0.000000 0.000000\n0.000000 -0.000022 -7.937244\nLi V Si O\n2 4 4 16\ndirect\n0.685738 0.500000 0.249998 Li\n0.314262 0.500000 0.750000 Li\n0.000000 0.273491 0.000000 V\n0.000000 0.726507 0.500000 V\n0.721385 0.000000 0.249999 V\n0.278615 0.000000 0.749999 V\n0.238859 0.755702 0.121136 Si\n0.238859 0.244296 0.378865 Si\n0.761141 0.244296 0.621134 Si\n0.761141 0.755702 0.878863 Si\n0.485166 0.233172 0.272271 O\n0.228843 0.008222 0.505217 O\n0.228844 0.991776 0.994783 O\n0.230174 0.513557 0.010281 O\n0.230174 0.486441 0.489720 O\n0.485165 0.766828 0.227729 O\n0.514835 0.766828 0.772270 O\n0.771157 0.008222 0.494782 O\n0.769826 0.513557 0.989718 O\n0.769826 0.486441 0.510279 O\n0.771156 0.991776 0.005216 O\n0.003780 0.237382 0.248179 O\n0.996221 0.762617 0.748179 O\n0.996220 0.237382 0.751819 O\n0.514834 0.233172 0.727728 O\n0.003779 0.762617 0.251820 O\n",
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"formula_full": "Li2 V4 Si4 O16",
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{
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"structure_string": "Ca1 Cd1 C2 O6\n1.0\n4.566490 -0.026973 4.216934\n1.829049 4.184273 4.216934\n-0.041495 -0.026973 6.215597\nCa Cd C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.499999 0.500000 0.500000 Cd\n0.247755 0.247756 0.247756 C\n0.752243 0.752245 0.752244 C\n0.990640 0.247181 0.507573 O\n0.507574 0.990640 0.247179 O\n0.247179 0.507574 0.990641 O\n0.009359 0.752820 0.492426 O\n0.492425 0.009360 0.752820 O\n0.752820 0.492427 0.009359 O\n",
"nsites": 10,
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"density_atomic": 0.0832507385357252,
"volume": 120.11905450795156,
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"formula_full": "Ca1 Cd1 C2 O6",
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"spacegroup": 148
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{
"id": "jvasp-120108",
"created_at": "2022-09-04T14:38:52.926483Z",
"updated_at": "2022-09-04T14:38:52.926509Z",
"structure_string": "Zn2 Cl2 O2\n1.0\n4.411451 -0.000000 0.000000\n0.000000 4.411451 -0.000000\n-0.000000 -0.000000 5.294067\nZn Cl O\n2 2 2\ndirect\n0.000000 0.499999 0.223728 Zn\n0.499999 0.000000 0.776272 Zn\n0.499999 0.499999 0.000000 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.499999 0.570547 O\n0.499999 0.000000 0.429454 O\n",
"nsites": 6,
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"elements": [
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"formula_full": "Zn2 Cl2 O2",
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"spacegroup": 129
},
{
"id": "jvasp-11184",
"created_at": "2022-09-04T14:37:07.941276Z",
"updated_at": "2022-09-04T14:37:07.941292Z",
"structure_string": "K4 Rb2 Pd2 F10\n1.0\n7.173541 -0.000000 -0.000000\n0.000000 7.173541 0.000000\n0.000000 0.000000 6.254735\nK Rb Pd F\n4 2 2 10\ndirect\n0.171662 0.328338 0.500000 K\n0.671661 0.171662 0.500000 K\n0.328338 0.828338 0.500000 K\n0.828338 0.671661 0.500000 K\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.861975 0.361975 0.222714 F\n0.361975 0.138025 0.222714 F\n0.638025 0.861975 0.222714 F\n0.138025 0.638025 0.222714 F\n0.138025 0.638025 0.777285 F\n0.361975 0.138025 0.777285 F\n0.861975 0.361975 0.777285 F\n0.000000 0.000000 0.500000 F\n0.638025 0.861975 0.777285 F\n0.500000 0.500000 0.500000 F\n",
"nsites": 18,
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],
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"volume": 321.86672712617286,
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"formula_full": "K4 Rb2 Pd2 F10",
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"formula_anonymous": "ABC2D5",
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{
"id": "jvasp-8284",
"created_at": "2022-09-04T14:36:41.033578Z",
"updated_at": "2022-09-04T14:36:41.033608Z",
"structure_string": "Al1 Cu1 F5\n1.0\n3.359743 -0.000000 1.235516\n1.391139 4.742240 1.402912\n0.017854 -0.014133 5.137291\nAl Cu F\n1 1 5\ndirect\n0.499999 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cu\n0.500000 0.794752 0.205248 F\n0.499999 0.205248 0.794753 F\n0.746524 0.253475 0.253475 F\n0.253474 0.746526 0.746525 F\n-0.000000 0.500000 0.500000 F\n",
"nsites": 7,
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"density_atomic": 0.08558642620867714,
"volume": 81.78867035448559,
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"spacegroup": 71
},
{
"id": "jvasp-67560",
"created_at": "2022-09-04T14:35:42.565703Z",
"updated_at": "2022-09-04T14:35:42.565739Z",
"structure_string": "Be1 P2 Br1\n1.0\n-2.273921 2.273921 3.215816\n2.273921 -2.273921 3.215816\n2.273921 2.273921 -3.215816\nBe P Br\n1 2 1\ndirect\n0.500001 0.500001 0.000000 Be\n0.000000 0.000000 0.000000 P\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 Br\n",
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"Br"
],
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"volume": 66.51229416449455,
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"formula_full": "Be1 P2 Br1",
"formula_reduced": "BeP2Br",
"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-90889",
"created_at": "2022-09-04T14:36:07.052564Z",
"updated_at": "2022-09-04T14:36:07.052576Z",
"structure_string": "K1 Rh1 F6\n1.0\n3.679254 2.124218 2.406898\n-3.679254 2.124218 2.406898\n-0.000000 -4.248437 2.406898\nK Rh F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Rh\n0.075243 0.673646 0.786269 F\n0.673647 0.786269 0.075242 F\n0.786269 0.075243 0.673646 F\n0.924758 0.326355 0.213731 F\n0.326354 0.213732 0.924759 F\n0.213732 0.924758 0.326354 F\n",
"nsites": 8,
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"density_atomic": 0.07087974184334657,
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"formula_full": "K1 Rh1 F6",
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},
{
"id": "jvasp-27483",
"created_at": "2022-09-04T14:38:15.990276Z",
"updated_at": "2022-09-04T14:38:15.990305Z",
"structure_string": "Ca2 Zn2 Si4 O12\n1.0\n5.188176 -0.008054 1.054569\n1.237006 6.544896 0.614301\n-0.007874 0.027170 6.688977\nCa Zn Si O\n2 2 4 12\ndirect\n0.250001 0.699909 0.300092 Ca\n0.750001 0.300093 0.699908 Ca\n0.250001 0.094268 0.905732 Zn\n0.750001 0.905733 0.094268 Zn\n0.770681 0.379988 0.193308 Si\n0.729321 0.806693 0.620013 Si\n0.229321 0.620013 0.806692 Si\n0.270681 0.193308 0.379987 Si\n0.355520 0.026532 0.206815 O\n0.144481 0.793186 0.973468 O\n0.509226 0.329224 0.371692 O\n0.673498 0.610534 0.111169 O\n0.826504 0.888832 0.389467 O\n0.326504 0.389467 0.888831 O\n0.173498 0.111169 0.610533 O\n0.009226 0.371692 0.329224 O\n0.490776 0.670777 0.628308 O\n0.990776 0.628309 0.670777 O\n0.855521 0.206815 0.026532 O\n0.644482 0.973469 0.793185 O\n",
"nsites": 20,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Ca-O-Si-Zn",
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"density_atomic": 0.08802767936151545,
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"formula_full": "Ca2 Zn2 Si4 O12",
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{
"id": "jvasp-94383",
"created_at": "2022-09-04T14:36:01.702669Z",
"updated_at": "2022-09-04T14:36:01.702689Z",
"structure_string": "Y4 Mg2\n1.0\n3.504184 -0.000000 0.000000\n-1.752091 3.034712 0.000000\n0.000000 -0.000000 16.760077\nY Mg\n4 2\ndirect\n0.333333 0.666666 0.500000 Y\n0.000000 0.000000 0.329011 Y\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.670989 Y\n0.333333 0.666666 0.163913 Mg\n0.333333 0.666666 0.836088 Mg\n",
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"volume": 178.22983041130516,
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"formula_full": "Y4 Mg2",
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},
{
"id": "jvasp-94050",
"created_at": "2022-09-04T14:35:52.567944Z",
"updated_at": "2022-09-04T14:35:52.567959Z",
"structure_string": "Hf1 Mg6 V1\n1.0\n6.372754 0.319714 0.000000\n-2.909497 5.039395 0.000000\n0.000000 0.000000 5.007184\nHf Mg V\n1 6 1\ndirect\n0.147510 0.823756 0.250000 Hf\n0.649000 0.324236 0.250000 Mg\n0.649000 0.824764 0.250000 Mg\n0.334570 0.170715 0.749999 Mg\n0.334570 0.663857 0.749999 Mg\n0.878439 0.189220 0.749999 Mg\n0.845966 0.672984 0.749999 Mg\n0.160941 0.330470 0.250000 V\n",
"nsites": 8,
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],
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"volume": 165.46255334522226,
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"formula_full": "Hf1 Mg6 V1",
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"spacegroup": 38
},
{
"id": "jvasp-86706",
"created_at": "2022-09-04T14:35:54.808964Z",
"updated_at": "2022-09-04T14:35:54.808990Z",
"structure_string": "Mo4 Cl12\n1.0\n5.720533 0.049634 -0.078169\n-2.477033 5.156672 -0.078169\n-0.058507 -0.093912 12.049169\nMo Cl\n4 12\ndirect\n0.977922 0.022076 0.750000 Mo\n0.022077 0.977923 0.250000 Mo\n0.289291 0.710708 0.250000 Mo\n0.710708 0.289291 0.750000 Mo\n0.675788 0.649877 0.639746 Cl\n0.010098 0.660904 0.860601 Cl\n0.317732 0.006693 0.109111 Cl\n-0.006693 0.682268 0.390889 Cl\n0.649877 0.675788 0.139746 Cl\n0.660903 0.010097 0.360601 Cl\n0.350122 0.324211 0.860254 Cl\n0.006693 0.317732 0.609111 Cl\n0.339096 -0.010098 0.639399 Cl\n-0.010098 0.339096 0.139399 Cl\n0.682267 -0.006693 0.890889 Cl\n0.324211 0.350122 0.360254 Cl\n",
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"formula_full": "Mo4 Cl12",
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"spacegroup": 15
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{
"id": "jvasp-86106",
"created_at": "2022-09-04T14:36:10.850300Z",
"updated_at": "2022-09-04T14:36:10.850310Z",
"structure_string": "Mo4 Cl12\n1.0\n5.720473 0.049510 -0.077442\n-2.477118 5.156564 -0.077442\n-0.057124 -0.091693 12.049722\nMo Cl\n4 12\ndirect\n0.977522 0.022479 0.750000 Mo\n0.022478 0.977521 0.250000 Mo\n0.289701 0.710298 0.250000 Mo\n0.710299 0.289702 0.750000 Mo\n0.675502 0.650368 0.639739 Cl\n0.009590 0.661216 0.860598 Cl\n0.318291 0.006448 0.109134 Cl\n-0.006448 0.681709 0.390866 Cl\n0.650368 0.675502 0.139739 Cl\n0.661216 0.009590 0.360598 Cl\n0.349632 0.324498 0.860261 Cl\n0.006449 0.318291 0.609134 Cl\n0.338784 -0.009589 0.639402 Cl\n-0.009590 0.338784 0.139402 Cl\n0.681709 -0.006448 0.890866 Cl\n0.324497 0.349632 0.360261 Cl\n",
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"volume": 356.8395210359466,
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"formula_full": "Mo4 Cl12",
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}
]
}