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{
"id": "jvasp-10050",
"created_at": "2022-09-04T14:38:11.610744Z",
"updated_at": "2022-09-04T14:38:11.610772Z",
"structure_string": "V4 Zn2 O8\n1.0\n6.019715 0.018842 -0.081670\n3.026176 5.203804 -0.081670\n2.948613 1.702383 4.815066\nV Zn O\n4 2 8\ndirect\n0.995772 0.995770 0.004228 V\n0.254229 0.254228 0.245772 V\n0.625000 0.624999 0.125000 V\n0.625000 0.624999 0.625000 V\n0.125000 0.624999 0.625001 Zn\n0.624999 0.124999 0.625001 Zn\n0.387585 0.387584 0.366130 O\n0.388138 0.867546 0.372158 O\n0.387584 0.387583 0.858703 O\n0.867547 0.388137 0.372158 O\n0.382453 0.861860 0.877843 O\n0.861862 0.382452 0.877843 O\n0.862416 0.862414 0.391298 O\n0.862416 0.862414 0.883871 O\n",
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{
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"structure_string": "Ca2 Co4 O8\n1.0\n2.908223 0.001289 0.001200\n1.450971 6.864994 -0.024553\n1.449719 2.652693 7.616114\nCa Co O\n2 4 8\ndirect\n0.623055 0.909629 0.854134 Ca\n0.392704 0.059174 0.165162 Ca\n0.429041 0.370722 0.781019 Co\n0.845950 0.788010 0.529897 Co\n0.169807 0.180797 0.489400 Co\n0.586711 0.598087 0.238281 Co\n0.139005 0.424993 0.306783 O\n0.580620 0.228659 0.619924 O\n0.435135 0.740145 0.399379 O\n0.876750 0.543813 0.712514 O\n0.950103 0.189961 0.919624 O\n0.238917 0.887008 0.644985 O\n0.065643 0.778857 0.099679 O\n0.776840 0.081794 0.374315 O\n",
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{
"id": "jvasp-11520",
"created_at": "2022-09-04T14:37:11.341202Z",
"updated_at": "2022-09-04T14:37:11.341215Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n5.190235 -0.000029 2.996626\n1.730030 4.893490 2.996664\n-0.000015 0.000035 5.993279\nMg Mn O\n2 4 8\ndirect\n0.125000 0.125012 0.124996 Mg\n0.875001 0.874987 0.875004 Mg\n0.500001 0.499999 -0.000000 Mn\n0.500000 0.500001 0.499998 Mn\n1.000000 0.500000 0.500001 Mn\n0.499999 0.000001 0.500000 Mn\n0.738939 0.738922 0.738946 O\n0.261060 0.261080 0.716810 O\n0.261060 0.716833 0.261057 O\n0.716813 0.261074 0.261057 O\n0.738940 0.283166 0.738943 O\n0.283187 0.738927 0.738942 O\n0.261059 0.261080 0.261054 O\n0.738940 0.738922 0.283189 O\n",
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{
"id": "jvasp-99450",
"created_at": "2022-09-04T14:36:35.077317Z",
"updated_at": "2022-09-04T14:36:35.077348Z",
"structure_string": "Fe4 Si2\n1.0\n2.806097 0.000000 0.000000\n0.000000 2.806097 0.000000\n0.000000 0.000000 8.284722\nFe Si\n4 2\ndirect\n0.000000 0.000000 0.827125 Fe\n0.000000 0.000000 0.172875 Fe\n0.000000 0.000000 0.500000 Fe\n0.500001 0.500001 -0.000000 Fe\n0.500001 0.500001 0.331743 Si\n0.500001 0.500001 0.668256 Si\n",
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},
{
"id": "jvasp-10048",
"created_at": "2022-09-04T14:37:26.898893Z",
"updated_at": "2022-09-04T14:37:26.898900Z",
"structure_string": "Mn4 Zn2 O8\n1.0\n6.025909 0.037588 -0.091020\n3.045506 5.199796 -0.091020\n2.949487 1.702887 4.816493\nMn Zn O\n4 2 8\ndirect\n0.989965 0.989966 0.010035 Mn\n0.260035 0.260035 0.239965 Mn\n0.625000 0.625001 0.125000 Mn\n0.625000 0.625001 0.625000 Mn\n0.125000 0.625001 0.625000 Zn\n0.625000 0.125001 0.625000 Zn\n0.402247 0.402247 0.358082 O\n0.404390 0.848250 0.373681 O\n0.402247 0.402248 0.837426 O\n0.848249 0.404390 0.373681 O\n0.401751 0.845612 0.876319 O\n0.845611 0.401752 0.876319 O\n0.847754 0.847755 0.412573 O\n0.847754 0.847755 0.891917 O\n",
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{
"id": "jvasp-97338",
"created_at": "2022-09-04T14:35:49.898127Z",
"updated_at": "2022-09-04T14:35:49.898153Z",
"structure_string": "Si4 P8 O28\n1.0\n4.719719 0.093114 0.000000\n0.013549 7.652106 0.000000\n0.000000 0.000000 12.040985\nSi P O\n4 8 28\ndirect\n0.283959 0.347643 0.849299 Si\n0.216041 0.152357 0.349299 Si\n0.783960 0.847643 0.650701 Si\n0.716041 0.652357 0.150701 Si\n0.715570 0.052485 0.195405 P\n0.302848 0.804393 0.482501 P\n0.284430 0.947515 0.804595 P\n0.215570 0.552486 0.304595 P\n0.802848 0.304393 0.017500 P\n0.697153 0.195607 0.517500 P\n0.784430 0.447514 0.695406 P\n0.197153 0.695607 0.982501 P\n0.085407 0.864899 0.566848 O\n0.828816 0.435420 0.112319 O\n0.671184 0.064579 0.612319 O\n0.171184 0.564580 0.887682 O\n0.328816 0.935421 0.387682 O\n0.585407 0.364899 0.933153 O\n0.914594 0.135101 0.433153 O\n0.414593 0.635101 0.066848 O\n0.512225 0.168528 0.261945 O\n0.910342 0.739638 0.035383 O\n0.987775 0.331472 0.761945 O\n0.487775 0.831472 0.738056 O\n0.012225 0.668528 0.238055 O\n0.021686 0.067177 0.233964 O\n0.478314 0.432823 0.733964 O\n0.978314 0.932823 0.766036 O\n0.521686 0.567177 0.266036 O\n0.410342 0.239638 0.464617 O\n0.610168 0.867446 0.186727 O\n0.389832 0.132554 0.813274 O\n0.110168 0.367446 0.313273 O\n0.202365 0.624529 0.430195 O\n0.297636 0.875471 0.930196 O\n0.797636 0.375471 0.569805 O\n0.702365 0.124529 0.069805 O\n0.589658 0.760362 0.535383 O\n0.889832 0.632554 0.686727 O\n0.089658 0.260362 0.964617 O\n",
"nsites": 40,
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],
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"density_atomic": 0.0919847912310262,
"volume": 434.8544956691506,
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"formula_full": "Si4 P8 O28",
"formula_reduced": "SiP2O7",
"formula_anonymous": "AB2C7",
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"spacegroup": 14
},
{
"id": "jvasp-106820",
"created_at": "2022-09-04T14:37:01.500404Z",
"updated_at": "2022-09-04T14:37:01.500433Z",
"structure_string": "Co3 Ni3 P3\n1.0\n5.811901 -0.000000 0.000000\n-2.905951 5.033254 0.000000\n0.000000 0.000000 3.344664\nCo Ni P\n3 3 3\ndirect\n-0.000000 0.737604 -0.000000 Co\n0.262395 0.262395 -0.000000 Co\n0.737605 0.000000 -0.000000 Co\n-0.000000 0.394981 0.499999 Ni\n0.605018 0.605018 0.499999 Ni\n0.394981 0.000000 0.499999 Ni\n0.333333 0.666666 -0.000000 P\n0.666666 0.333333 -0.000000 P\n0.000000 0.000000 0.499999 P\n",
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},
{
"id": "jvasp-44493",
"created_at": "2022-09-04T14:38:33.210447Z",
"updated_at": "2022-09-04T14:38:33.210477Z",
"structure_string": "Nb4 Cr4 O16\n1.0\n4.537797 -0.000000 0.000000\n-0.000000 4.937072 0.000000\n0.000000 0.000000 11.645865\nNb Cr O\n4 4 16\ndirect\n0.000000 0.750000 0.170798 Nb\n0.000000 0.250000 0.829202 Nb\n0.500000 0.750000 0.670798 Nb\n0.500000 0.250000 0.329202 Nb\n0.000000 0.750000 0.434207 Cr\n0.000000 0.250000 0.565794 Cr\n0.500000 0.250000 0.065794 Cr\n0.500000 0.750000 0.934207 Cr\n0.262668 0.419336 0.941112 O\n0.262668 0.919336 0.058889 O\n0.237332 0.919336 0.558889 O\n0.237332 0.419336 0.441111 O\n0.269448 0.920161 0.810515 O\n0.269448 0.420161 0.189485 O\n0.730552 0.579839 0.810515 O\n0.737332 0.080663 0.941112 O\n0.762668 0.580663 0.558889 O\n0.762668 0.080663 0.441111 O\n0.230552 0.420161 0.689485 O\n0.737332 0.580663 0.058889 O\n0.769448 0.079839 0.689485 O\n0.769448 0.579839 0.310515 O\n0.730552 0.079839 0.189485 O\n0.230552 0.920161 0.310515 O\n",
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],
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"formula_full": "Nb4 Cr4 O16",
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{
"id": "jvasp-35731",
"created_at": "2022-09-04T14:37:34.284210Z",
"updated_at": "2022-09-04T14:37:34.284231Z",
"structure_string": "Cr1 Fe3\n1.0\n3.516501 -0.000000 -0.000000\n-0.000000 3.516501 -0.000000\n0.000000 0.000000 3.516501\nCr Fe\n1 3\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n",
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{
"id": "jvasp-50262",
"created_at": "2022-09-04T14:36:35.866619Z",
"updated_at": "2022-09-04T14:36:35.866642Z",
"structure_string": "Li2 Bi2 B4 O12\n1.0\n0.000000 4.590261 0.000841\n5.889940 0.000000 0.000000\n0.000000 -4.207652 -8.042395\nLi Bi B O\n2 2 4 12\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Bi\n-0.000000 0.000000 0.500000 Bi\n0.733689 0.136069 0.741231 B\n0.266311 0.636069 0.758768 B\n0.733689 0.363931 0.241232 B\n0.266311 0.863931 0.258768 B\n0.544648 0.813050 0.405535 O\n0.455352 0.313050 0.094465 O\n0.748081 0.315391 0.394200 O\n0.009780 0.047647 0.739075 O\n0.990220 0.952353 0.260925 O\n0.748081 0.184609 0.894199 O\n0.544648 0.686950 0.905534 O\n0.455352 0.186950 0.594465 O\n0.251919 0.815391 0.105800 O\n0.009780 0.452353 0.239075 O\n0.251919 0.684609 0.605800 O\n0.990220 0.547647 0.760924 O\n",
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{
"id": "jvasp-10307",
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"updated_at": "2022-09-04T14:37:18.000790Z",
"structure_string": "Ca2 Co4 O8\n1.0\n2.908437 0.000611 0.000918\n1.452730 6.848333 0.427710\n1.451485 2.139033 7.774903\nCa Co O\n2 4 8\ndirect\n0.613977 0.908783 0.855341 Ca\n0.383695 0.058152 0.166547 Ca\n0.419849 0.369885 0.782513 Co\n0.836930 0.787017 0.531214 Co\n0.160744 0.179919 0.490668 Co\n0.577824 0.597055 0.239371 Co\n0.130165 0.423884 0.307859 O\n0.571465 0.228018 0.621123 O\n0.426209 0.738918 0.400762 O\n0.867508 0.543050 0.714026 O\n0.940963 0.189117 -0.078943 O\n0.229828 0.886208 0.646220 O\n0.056707 0.777821 0.100832 O\n0.767846 0.080724 0.375667 O\n",
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{
"id": "jvasp-42900",
"created_at": "2022-09-04T14:37:54.111881Z",
"updated_at": "2022-09-04T14:37:54.111901Z",
"structure_string": "Fe6 O5 F7\n1.0\n-4.901829 4.901829 2.987936\n-0.226581 4.676741 -2.990406\n-4.676741 0.226581 -2.990406\nFe O F\n6 5 7\ndirect\n0.833333 0.663216 0.670118 Fe\n0.672060 0.322393 0.335275 Fe\n0.333332 0.696064 0.637271 Fe\n0.147320 0.344310 0.365738 Fe\n0.519347 0.967595 -0.010977 Fe\n-0.005394 0.998058 0.010940 Fe\n-0.006995 0.705578 0.313968 O\n-0.009082 0.303074 0.719209 O\n0.675747 0.614124 0.030261 O\n0.333332 0.988260 0.345075 O\n0.673661 0.019366 0.627756 O\n0.333332 0.382370 0.950964 F\n0.295080 0.902838 0.899364 F\n0.972010 0.236335 0.240171 F\n0.641584 0.567708 0.571751 F\n0.025081 0.761582 0.765627 F\n0.371586 0.433970 0.430497 F\n0.694657 0.093162 0.096997 F\n",
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}
]
}