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{
"id": "jvasp-36509",
"created_at": "2022-09-04T14:37:31.729169Z",
"updated_at": "2022-09-04T14:37:31.729195Z",
"structure_string": "Cd10 S8 Cl4\n1.0\n6.631685 -0.000180 -0.000039\n-3.315465 -9.523384 0.127907\n-3.315603 1.052777 -9.466112\nCd S Cl\n10 8 4\ndirect\n0.000207 0.750061 0.249945 Cd\n0.999793 0.249938 0.750055 Cd\n0.304715 0.055088 0.554504 Cd\n0.695178 0.445185 0.945237 Cd\n0.695285 0.944911 0.445496 Cd\n0.304822 0.554814 0.054762 Cd\n0.404564 0.601187 0.601266 Cd\n0.595436 0.398812 0.398734 Cd\n0.202366 0.898697 0.898630 Cd\n0.797634 0.101303 0.101370 Cd\n0.049428 0.694765 0.017460 S\n0.950303 0.982355 0.305242 S\n0.336998 0.805243 0.482578 S\n0.662951 0.517634 0.194759 S\n0.337049 0.482365 0.805240 S\n0.049697 0.017644 0.694758 S\n0.663002 0.194756 0.517422 S\n0.950572 0.305234 0.982540 S\n0.806924 0.608771 0.608592 Cl\n0.589930 0.891284 0.891514 Cl\n0.410069 0.108715 0.108486 Cl\n0.193076 0.391228 0.391408 Cl\n",
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{
"id": "jvasp-55012",
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"updated_at": "2022-09-04T14:37:31.950704Z",
"structure_string": "V12 Ga10\n1.0\n4.233439 -7.332531 -0.000000\n4.233439 7.332531 0.000000\n-0.000000 0.000000 5.109173\nV Ga\n12 10\ndirect\n0.156428 0.843572 0.250000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.687145 0.843572 0.250000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.312856 0.156428 0.750000 V\n0.156428 0.312856 0.250000 V\n0.000000 0.500000 0.000000 V\n0.843572 0.687145 0.750000 V\n0.843572 0.156428 0.750000 V\n0.666667 0.333333 0.750000 Ga\n0.000000 0.000000 0.000000 Ga\n0.797481 0.594961 0.250000 Ga\n0.594961 0.797481 0.750000 Ga\n0.202519 0.797481 0.750000 Ga\n0.405039 0.202519 0.250000 Ga\n0.000000 0.000000 0.500000 Ga\n0.797481 0.202519 0.250000 Ga\n0.202519 0.405039 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n",
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"formula_full": "V12 Ga10",
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{
"id": "jvasp-49197",
"created_at": "2022-09-04T14:37:17.911928Z",
"updated_at": "2022-09-04T14:37:17.911950Z",
"structure_string": "Li12 Zn2 O8\n1.0\n6.524001 0.000000 0.000000\n0.000000 6.524001 -0.000000\n0.000000 -0.000000 4.638904\nLi Zn O\n12 2 8\ndirect\n0.500000 0.000000 0.960092 Li\n0.282473 0.717527 0.500000 Li\n0.000000 0.500000 0.039907 Li\n0.217527 0.217527 0.000000 Li\n0.782473 0.782473 0.000000 Li\n0.717527 0.282473 0.500000 Li\n0.500000 0.000000 0.460092 Li\n0.282473 0.282473 0.500000 Li\n0.717527 0.717527 0.500000 Li\n0.782473 0.217527 0.000000 Li\n0.000000 0.500000 0.539907 Li\n0.217527 0.782473 0.000000 Li\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.764371 0.500000 0.779995 O\n0.235629 0.500000 0.779995 O\n0.000000 0.735629 0.279995 O\n0.735629 0.000000 0.720004 O\n0.500000 0.764371 0.220005 O\n0.500000 0.235629 0.220005 O\n0.000000 0.264371 0.279995 O\n0.264371 0.000000 0.720004 O\n",
"nsites": 22,
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{
"id": "jvasp-19065",
"created_at": "2022-09-04T14:36:54.999729Z",
"updated_at": "2022-09-04T14:36:54.999740Z",
"structure_string": "Er4 Sn4 O14\n1.0\n6.376475 -0.000000 3.681459\n2.125492 6.011798 3.681459\n0.000000 -0.000000 7.362919\nEr Sn O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Er\n-0.000000 0.500000 0.500000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 -0.000000 Er\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 -0.000000 Sn\n-0.000000 0.500000 0.000000 Sn\n0.090991 0.659009 0.090991 O\n0.659009 0.090991 0.659009 O\n0.659009 0.090991 0.090991 O\n0.625000 0.625000 0.625000 O\n0.909010 0.340991 0.340991 O\n0.340991 0.909009 0.340991 O\n0.340991 0.340991 0.909009 O\n0.909009 0.909009 0.340991 O\n0.909010 0.340991 0.909009 O\n0.090991 0.659009 0.659009 O\n0.340991 0.909009 0.909009 O\n0.375000 0.375000 0.375000 O\n0.659009 0.659009 0.090991 O\n0.090991 0.090991 0.659009 O\n",
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"density_atomic": 0.07794488436952848,
"volume": 282.2507234175923,
"volume_molar": 7.726152663784406,
"formula_full": "Er4 Sn4 O14",
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{
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"created_at": "2022-09-04T14:36:47.676766Z",
"updated_at": "2022-09-04T14:36:47.676774Z",
"structure_string": "Sr4 Ta4 O14\n1.0\n3.949688 0.000000 -0.573177\n0.000000 5.730370 0.000000\n-0.014172 0.000000 13.797308\nSr Ta O\n4 4 14\ndirect\n0.288142 0.731741 0.576282 Sr\n0.711859 0.231741 0.423718 Sr\n0.446601 0.269238 0.893200 Sr\n0.553400 0.769238 0.106800 Sr\n0.839778 0.250921 0.679555 Ta\n0.944616 0.763870 0.889228 Ta\n0.055385 0.263870 0.110772 Ta\n0.160223 0.750921 0.320445 Ta\n0.797297 0.995725 0.594593 O\n0.202704 0.495725 0.405407 O\n0.905276 0.047075 0.810550 O\n0.789035 0.473867 0.578067 O\n0.995185 0.498971 0.990368 O\n0.547238 0.270767 0.094474 O\n0.452763 0.770767 0.905526 O\n0.649849 0.765019 0.299695 O\n0.350152 0.265019 0.700305 O\n0.105047 0.032605 0.210093 O\n0.894954 0.532605 0.789907 O\n0.210966 0.973867 0.421933 O\n0.004816 0.998971 0.009632 O\n0.094725 0.547075 0.189450 O\n",
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],
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"density": 6.904571708375138,
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"volume": 312.2303193507327,
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"formula_full": "Sr4 Ta4 O14",
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"formula_anonymous": "A2B2C7",
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{
"id": "jvasp-48562",
"created_at": "2022-09-04T14:37:03.656906Z",
"updated_at": "2022-09-04T14:37:03.656934Z",
"structure_string": "Mn8 O2 F12\n1.0\n7.193126 0.000000 -0.000000\n-0.000000 7.193126 0.000000\n0.000000 -0.000000 5.190811\nMn O F\n8 2 12\ndirect\n0.500000 0.750246 0.805161 Mn\n0.250246 0.000000 0.305161 Mn\n0.749755 0.000000 0.305161 Mn\n0.500000 0.249755 0.805161 Mn\n0.000000 0.250246 0.694839 Mn\n0.750246 0.500000 0.194839 Mn\n0.249755 0.500000 0.194839 Mn\n0.000000 0.749755 0.694839 Mn\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.912223 F\n0.000000 0.500000 0.412223 F\n0.708813 0.291187 0.500000 F\n0.291187 0.291187 0.500000 F\n0.208813 0.208813 0.000000 F\n0.208813 0.791188 0.000000 F\n0.500000 0.000000 0.587776 F\n0.500000 0.000000 0.087776 F\n0.791188 0.791188 0.000000 F\n0.291187 0.708813 0.500000 F\n0.791188 0.208813 0.000000 F\n0.708813 0.708813 0.500000 F\n",
"nsites": 22,
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"density": 4.324703417768942,
"density_atomic": 0.08191286741424815,
"volume": 268.57807197423614,
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"formula_full": "Mn8 O2 F12",
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"spacegroup": 137
},
{
"id": "jvasp-49890",
"created_at": "2022-09-04T14:37:03.649854Z",
"updated_at": "2022-09-04T14:37:03.649882Z",
"structure_string": "Ba8 Ir2 O12\n1.0\n5.157791 2.977851 4.256922\n-5.157791 2.977851 4.256922\n-0.000000 -5.955704 4.256922\nBa Ir O\n8 2 12\ndirect\n0.116593 0.750000 0.383407 Ba\n0.250000 0.616593 0.883407 Ba\n0.616593 0.883407 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.383407 0.116593 0.750000 Ba\n0.750000 0.383407 0.116593 Ba\n0.883407 0.250000 0.616593 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.561335 0.228772 0.427289 O\n0.927289 0.728772 0.061335 O\n0.771227 0.572710 0.438665 O\n0.572710 0.438665 0.771227 O\n0.427289 0.561335 0.228772 O\n0.061335 0.927289 0.728772 O\n0.228772 0.427289 0.561335 O\n0.438665 0.771228 0.572710 O\n0.271228 0.938664 0.072711 O\n0.728772 0.061335 0.927289 O\n0.072711 0.271228 0.938664 O\n0.938665 0.072710 0.271228 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 7.090245323129674,
"density_atomic": 0.05608012035385804,
"volume": 392.2958770627265,
"volume_molar": 10.738459051088157,
"formula_full": "Ba8 Ir2 O12",
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"formula_anonymous": "AB4C6",
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"spacegroup": 167
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{
"id": "jvasp-52907",
"created_at": "2022-09-04T14:36:54.565408Z",
"updated_at": "2022-09-04T14:36:54.565429Z",
"structure_string": "Mg2 H12 N4 Cl4\n1.0\n-4.060868 4.048053 3.746728\n4.060868 -4.048053 3.746728\n4.060868 4.048053 -3.746728\nMg H N Cl\n2 12 4 4\ndirect\n0.750000 0.745123 0.995122 Mg\n0.250000 0.254878 0.004878 Mg\n0.670116 0.437927 0.390543 H\n0.952617 0.562074 0.232189 H\n0.170117 0.779573 0.232190 H\n0.329884 0.562074 0.609457 H\n0.047383 0.437927 0.767811 H\n0.452617 0.220428 0.390543 H\n0.547383 0.779573 0.609457 H\n0.073243 0.847118 0.420360 H\n0.573242 0.152883 0.226124 H\n0.926757 0.152883 0.579640 H\n0.426758 0.847118 0.773875 H\n0.829883 0.220428 0.767810 H\n0.483880 0.734005 0.717884 N\n0.983880 0.265997 0.749875 N\n0.516119 0.265997 0.282116 N\n0.016120 0.734005 0.250125 N\n0.991615 0.207698 0.216082 Cl\n0.491615 0.275533 0.783917 Cl\n0.508385 0.724467 0.216083 Cl\n0.008385 0.792302 0.783917 Cl\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.08929876667875764,
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"formula_full": "Mg2 H12 N4 Cl4",
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{
"id": "jvasp-103953",
"created_at": "2022-09-04T14:36:55.141387Z",
"updated_at": "2022-09-04T14:36:55.141406Z",
"structure_string": "Hf1 H10 C7 O4\n1.0\n4.506718 0.087208 -0.395826\n1.638008 4.649790 0.093969\n-1.000897 0.186846 9.135966\nHf H C O\n1 10 7 4\ndirect\n0.675907 0.163472 0.806399 Hf\n-0.282217 0.914736 0.339345 H\n0.170295 0.773776 0.528895 H\n0.243150 0.403063 0.502365 H\n0.614209 0.565093 0.164756 H\n0.552293 0.695401 0.420783 H\n0.088409 0.684966 0.149428 H\n0.321669 0.432635 0.297960 H\n0.337011 0.785027 0.856961 H\n0.517030 0.172703 0.114583 H\n0.848851 0.269041 0.298131 H\n-0.022315 0.566276 0.667919 C\n0.055992 0.609275 0.517079 C\n0.122067 0.121582 -0.015295 C\n0.769257 0.691882 0.383342 C\n0.824332 0.487719 0.256932 C\n0.124441 0.469371 0.200993 C\n0.253246 0.243278 0.097960 C\n0.881973 0.328390 0.674946 O\n0.271805 0.513027 0.779147 O\n0.741211 0.812942 0.701438 O\n0.383073 0.950619 0.910412 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Hf1 H10 C7 O4",
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},
{
"id": "jvasp-49186",
"created_at": "2022-09-04T14:37:04.515349Z",
"updated_at": "2022-09-04T14:37:04.515382Z",
"structure_string": "Ba2 Zn2 P4 O14\n1.0\n5.363478 0.007016 0.036530\n-0.518990 7.313214 -0.013344\n-0.368040 -1.676956 7.434417\nBa Zn P O\n2 2 4 14\ndirect\n0.794336 0.725869 0.570759 Ba\n0.205665 0.274131 0.429242 Ba\n0.793861 0.888406 0.107544 Zn\n0.206139 0.111593 0.892457 Zn\n0.705589 0.316034 0.099313 P\n0.294411 0.683965 0.900688 P\n0.292379 0.769405 0.288506 P\n0.707621 0.230594 0.711495 P\n0.061254 0.885438 0.299575 O\n0.938747 0.114561 0.700426 O\n0.535343 0.896265 0.299600 O\n0.464658 0.103735 0.700401 O\n0.268951 0.625801 0.093268 O\n0.731049 0.374199 0.906733 O\n0.567092 0.765300 0.897904 O\n0.291958 0.652829 0.430360 O\n0.432908 0.234700 0.102097 O\n0.111271 0.841282 0.904034 O\n0.218055 0.513206 0.756526 O\n0.781946 0.486794 0.243475 O\n0.708042 0.347171 0.569641 O\n0.888730 0.158718 0.095967 O\n",
"nsites": 22,
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"formula_full": "Ba2 Zn2 P4 O14",
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{
"id": "jvasp-50474",
"created_at": "2022-09-04T14:36:39.758727Z",
"updated_at": "2022-09-04T14:36:39.758754Z",
"structure_string": "Er4 Pt4 O14\n1.0\n-5.093697 5.093697 -0.000000\n5.093697 0.000000 5.093697\n5.093697 5.093697 -0.000000\nEr Pt O\n4 4 14\ndirect\n0.500000 0.000000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Er\n-0.000000 0.500000 0.500000 Er\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n-0.000000 0.500000 0.000000 Pt\n-0.000000 0.000000 0.500000 Pt\n0.342641 0.250000 0.907360 O\n0.657360 0.750000 0.657360 O\n0.092641 0.750000 0.092641 O\n0.092641 0.185279 0.657360 O\n0.375000 0.750000 0.375000 O\n0.907360 0.814722 0.342641 O\n0.657360 0.750000 0.092641 O\n0.907360 0.250000 0.907360 O\n0.625000 0.250000 0.625000 O\n0.342641 0.685279 0.907360 O\n0.657360 0.314721 0.092641 O\n0.907360 0.250000 0.342641 O\n0.342641 0.250000 0.342641 O\n0.092641 0.750000 0.657360 O\n",
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{
"id": "jvasp-19101",
"created_at": "2022-09-04T14:37:04.436968Z",
"updated_at": "2022-09-04T14:37:04.436995Z",
"structure_string": "Ca4 Nb4 O14\n1.0\n6.463548 -0.000000 3.731731\n2.154516 6.093892 3.731731\n-0.000000 0.000000 7.463463\nCa Nb O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500001 0.500000 -0.000000 Ca\n0.500001 0.500000 0.499999 Ca\n0.000000 0.500000 -0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 -0.000000 Nb\n0.068817 0.681184 0.068816 O\n0.681184 0.068816 0.681183 O\n0.681184 0.068816 0.068816 O\n0.625001 0.625000 0.624999 O\n0.931184 0.318816 0.318816 O\n0.318817 0.931184 0.318816 O\n0.318816 0.318816 0.931183 O\n0.931185 0.931184 0.318815 O\n0.931184 0.318816 0.931183 O\n0.068817 0.681184 0.681183 O\n0.318817 0.931184 0.931183 O\n0.375000 0.375000 0.375000 O\n0.681185 0.681184 0.068816 O\n0.068816 0.068816 0.681184 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"Nb",
"O"
],
"chemical_system": "Ca-Nb-O",
"density": 4.269962465970429,
"density_atomic": 0.07483703371756507,
"volume": 293.9721005381906,
"volume_molar": 8.047006222517524,
"formula_full": "Ca4 Nb4 O14",
"formula_reduced": "Ca2Nb2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.691494012727272,
"spacegroup": 227
}
]
}