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{
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{
"id": "jvasp-58266",
"created_at": "2022-09-04T14:37:17.326586Z",
"updated_at": "2022-09-04T14:37:17.326605Z",
"structure_string": "Na2 Er2 P2 O8 F2\n1.0\n5.495460 0.003129 1.245911\n1.160302 5.371572 1.245911\n0.002741 0.002214 6.460225\nNa Er P O F\n2 2 2 8 2\ndirect\n0.705374 0.294626 0.500000 Na\n0.294626 0.705373 0.500000 Na\n0.283181 0.283181 0.116763 Er\n0.716819 0.716818 0.883238 Er\n0.846945 0.846945 0.276127 P\n0.153054 0.153054 0.723874 P\n0.983300 0.628966 0.153289 O\n0.371034 0.016699 0.846712 O\n0.020359 0.020359 0.271913 O\n0.979641 0.979640 0.728087 O\n0.741957 0.741956 0.510425 O\n0.258043 0.258043 0.489575 O\n0.016699 0.371034 0.846712 O\n0.628965 0.983300 0.153289 O\n0.519316 0.519315 0.189275 F\n0.480684 0.480684 0.810726 F\n",
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{
"id": "jvasp-11010",
"created_at": "2022-09-04T14:37:17.332798Z",
"updated_at": "2022-09-04T14:37:17.332819Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n2.897036 0.000128 0.000034\n1.448202 6.598598 -0.592761\n1.448356 1.512338 8.421333\nCa Mn O\n2 4 8\ndirect\n0.626861 0.903912 0.842253 Ca\n0.377748 0.063733 0.180729 Ca\n0.376448 0.368075 0.878858 Mn\n0.862770 0.775155 0.499216 Mn\n0.141752 0.192751 0.523695 Mn\n0.628070 0.599599 0.144094 Mn\n0.213986 0.413225 0.158641 O\n0.540278 0.267953 0.651445 O\n0.464216 0.700053 0.371419 O\n0.790477 0.554451 0.864443 O\n0.948070 0.165960 0.937770 O\n0.249896 0.865891 0.634243 O\n0.056513 0.801713 0.085140 O\n0.754651 0.101917 0.388714 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.343734380445876,
"density_atomic": 0.08558476874146408,
"volume": 163.58050861002425,
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"formula_full": "Ca2 Mn4 O8",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-11574",
"created_at": "2022-09-04T14:37:17.530259Z",
"updated_at": "2022-09-04T14:37:17.530279Z",
"structure_string": "Mo3 O8\n1.0\n4.451125 -0.433596 -2.195134\n-0.889917 5.289102 -2.849240\n-0.771638 -0.057502 6.606999\nMo O\n3 8\ndirect\n0.499999 0.999998 -0.000001 Mo\n0.999997 0.708932 -0.000001 Mo\n0.999997 0.291066 -0.000000 Mo\n-0.027523 0.370856 0.741712 O\n0.027522 0.629143 0.258288 O\n0.020727 0.890873 0.781746 O\n0.979271 0.109125 0.218252 O\n0.465341 0.334136 0.211483 O\n0.465340 0.877346 0.211483 O\n0.534658 0.122652 0.788517 O\n0.534658 0.665863 0.788516 O\n",
"nsites": 11,
"nelements": 2,
"elements": [
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"chemical_system": "Mo-O",
"density": 4.854252898387483,
"density_atomic": 0.07733313662827301,
"volume": 142.24174111642586,
"volume_molar": 7.787270790459964,
"formula_full": "Mo3 O8",
"formula_reduced": "Mo3O8",
"formula_anonymous": "A3B8",
"energy_above_hull": 3.926607790909091,
"spacegroup": 12
},
{
"id": "jvasp-81135",
"created_at": "2022-09-04T14:37:18.466152Z",
"updated_at": "2022-09-04T14:37:18.466168Z",
"structure_string": "Li2 In1 Pb1\n1.0\n-8.885894 3.071557 -7.638188\n-5.011048 0.259391 -0.774952\n-5.220055 4.714578 -4.533267\nLi In Pb\n2 1 1\ndirect\n0.750396 0.000357 -0.000358 Li\n0.249604 -0.000359 0.000359 Li\n0.000000 0.000000 0.000000 In\n0.500000 -0.000001 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"In",
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],
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"density_atomic": 0.04408015647780722,
"volume": 90.74377950572514,
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"formula_full": "Li2 In1 Pb1",
"formula_reduced": "Li2InPb",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-80789",
"created_at": "2022-09-04T14:37:17.577795Z",
"updated_at": "2022-09-04T14:37:17.577813Z",
"structure_string": "Hg1 Bi1 Pb2\n1.0\n-12.232174 -4.249740 -3.592350\n-8.292517 -3.730098 0.658188\n-5.325449 1.440164 -1.850276\nHg Bi Pb\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 -0.000000 -0.000000 Bi\n0.750838 0.015673 -0.015674 Pb\n0.249163 -0.015674 0.015674 Pb\n",
"nsites": 4,
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"volume": 121.53553668435848,
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{
"id": "jvasp-9718",
"created_at": "2022-09-04T14:37:17.580904Z",
"updated_at": "2022-09-04T14:37:17.580936Z",
"structure_string": "Ag2 P2 S6\n1.0\n5.831879 -0.039061 -3.138356\n-3.663942 5.492320 -0.521134\n0.087297 0.045181 6.654089\nAg P S\n2 2 6\ndirect\n0.721431 0.721431 0.000000 Ag\n0.278569 0.278569 0.000000 Ag\n0.063642 0.343810 0.407452 P\n0.936359 0.656190 0.592549 P\n0.649979 0.711401 0.361380 S\n0.350022 0.288599 0.638620 S\n0.772976 0.272976 0.500000 S\n0.227025 0.727024 0.500001 S\n0.130911 0.821227 0.952139 S\n0.869090 0.178773 0.047861 S\n",
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"elements": [
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"density": 3.6416788228753596,
"density_atomic": 0.046653731172812955,
"volume": 214.3451284305297,
"volume_molar": 12.908165346289278,
"formula_full": "Ag2 P2 S6",
"formula_reduced": "AgPS3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"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",
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"elements": [
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"chemical_system": "O-Sn-Zn",
"density": 5.694129916258895,
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"volume": 252.09965713141173,
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"formula_full": "Zn4 Sn4 O8",
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},
{
"id": "jvasp-80626",
"created_at": "2022-09-04T14:37:17.613190Z",
"updated_at": "2022-09-04T14:37:17.613201Z",
"structure_string": "Y2 Mg1 Cd1\n1.0\n-9.170305 -2.362564 -9.082061\n-3.861285 -1.469378 -8.071377\n-4.865810 -4.317930 -6.314672\nY Mg Cd\n2 1 1\ndirect\n0.762409 0.991965 0.991969 Y\n0.237594 0.008033 0.008029 Y\n0.000000 -0.000000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Cd\n",
"nsites": 4,
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],
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"density": 4.628454532585927,
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"volume": 112.84231695499507,
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},
{
"id": "jvasp-57549",
"created_at": "2022-09-04T14:37:17.722838Z",
"updated_at": "2022-09-04T14:37:17.722865Z",
"structure_string": "Co2 P2 O7\n1.0\n4.549880 0.018894 0.013687\n-0.746690 5.196176 0.044077\n-0.733885 -1.370617 5.022843\nCo P O\n2 2 7\ndirect\n0.499631 0.317229 0.683242 Co\n0.500368 0.682771 0.316758 Co\n0.095620 0.782478 0.782545 P\n0.904379 0.217521 0.217456 P\n0.720024 0.071481 0.380727 O\n0.279934 0.618690 0.928014 O\n0.208142 0.378203 0.377952 O\n0.000000 0.000000 0.000000 O\n0.279974 0.928518 0.619273 O\n0.791856 0.621796 0.622048 O\n0.720064 0.381310 0.071986 O\n",
"nsites": 11,
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"formula_full": "Co2 P2 O7",
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"formula_anonymous": "A2B2C7",
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{
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"updated_at": "2022-09-04T14:37:17.904710Z",
"structure_string": "Zn2 Ni3 O8\n1.0\n4.741780 0.174455 -1.157179\n-0.829846 4.932083 -2.656914\n0.202776 -0.193305 5.613646\nZn Ni O\n2 3 8\ndirect\n0.613583 0.707048 0.414096 Zn\n0.386416 0.292954 0.585906 Zn\n0.499999 0.999999 0.000000 Ni\n0.999999 0.748751 0.000000 Ni\n0.999999 0.251251 0.000000 Ni\n0.078306 0.390412 0.780824 O\n0.921694 0.609588 0.219178 O\n0.120544 0.898959 0.797918 O\n0.879457 0.101041 0.202082 O\n0.370529 0.339379 0.227115 O\n0.370528 0.887736 0.227115 O\n0.629473 0.112265 0.772887 O\n0.629473 0.660622 0.772887 O\n",
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"volume": 130.54053766854454,
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"formula_full": "Zn2 Ni3 O8",
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{
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"structure_string": "Al2 Pd1 Pt1\n1.0\n-10.037030 1.973237 -2.572598\n-7.218361 1.170158 0.674320\n-6.372260 3.563295 -0.791172\nAl Pd Pt\n2 1 1\ndirect\n0.757173 0.994208 0.994208 Al\n0.242827 0.005792 0.005792 Al\n0.000000 0.000000 0.000000 Pd\n0.500000 -0.000001 0.000001 Pt\n",
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"formula_full": "Al2 Pd1 Pt1",
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{
"id": "jvasp-81525",
"created_at": "2022-09-04T14:37:18.038197Z",
"updated_at": "2022-09-04T14:37:18.038208Z",
"structure_string": "Ca2 Pb1 Au1\n1.0\n-7.688306 -2.737684 -8.909520\n-3.036340 -2.433862 -8.223481\n-3.756859 -4.471821 -6.975481\nCa Pb Au\n2 1 1\ndirect\n0.746005 0.010212 0.010190 Ca\n0.253996 -0.010212 -0.010191 Ca\n0.500001 -0.000000 -0.000001 Pb\n-0.000000 -0.000000 0.000000 Au\n",
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],
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]
}