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{
"id": "jvasp-86623",
"created_at": "2022-09-04T14:36:11.104277Z",
"updated_at": "2022-09-04T14:36:11.104298Z",
"structure_string": "Mn2 V2 Bi2 O10\n1.0\n5.071001 0.015898 -1.672009\n-1.520523 6.324554 -2.366871\n-0.047162 -0.004790 6.978407\nMn V Bi O\n2 2 2 10\ndirect\n0.324567 0.361722 0.224961 Mn\n0.675434 0.638278 0.775039 Mn\n0.654958 0.182086 0.885163 V\n0.345043 0.817913 0.114838 V\n0.089288 0.758457 0.524713 Bi\n0.910712 0.241542 0.475287 Bi\n0.228600 0.649601 0.224797 O\n0.429321 0.086137 0.293957 O\n0.632548 0.757811 0.073480 O\n0.570679 0.913862 0.706043 O\n0.727929 0.500436 0.444630 O\n0.771400 0.350399 0.775203 O\n0.915725 0.217086 0.132916 O\n0.084276 0.782914 0.867084 O\n0.367453 0.242188 0.926520 O\n0.272071 0.499564 0.555370 O\n",
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{
"id": "jvasp-48502",
"created_at": "2022-09-04T14:36:15.802443Z",
"updated_at": "2022-09-04T14:36:15.802464Z",
"structure_string": "Li2 Co4 O2 F6\n1.0\n-0.000000 5.844617 -0.000000\n-5.061556 2.922308 -0.000194\n-0.000079 -0.000000 5.194767\nLi Co O F\n2 4 2 6\ndirect\n0.666676 0.666650 0.028029 Li\n0.333325 0.333351 0.971973 Li\n0.500000 0.500001 0.500001 Co\n-0.000000 0.500001 0.500001 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.666663 0.666675 0.672819 O\n0.333337 0.333326 0.327182 O\n0.828215 0.828195 0.217979 F\n0.343593 0.828195 0.217979 F\n0.171789 0.656423 0.782004 F\n0.828212 0.343578 0.217998 F\n0.656408 0.171806 0.782022 F\n0.171786 0.171806 0.782022 F\n",
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{
"id": "jvasp-103218",
"created_at": "2022-09-04T14:36:35.869879Z",
"updated_at": "2022-09-04T14:36:35.869909Z",
"structure_string": "Na1 Ca1 H6 Ir1\n1.0\n4.397936 0.000000 2.539149\n1.465979 4.146414 2.539149\n0.000000 0.000000 5.078299\nNa Ca H Ir\n1 1 6 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750001 0.749999 0.750000 Ca\n0.764830 0.235170 0.235170 H\n0.235171 0.764829 0.235171 H\n0.764831 0.764829 0.235171 H\n0.235171 0.764829 0.764830 H\n0.764830 0.235170 0.764829 H\n0.235171 0.235170 0.764829 H\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 9,
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"density_atomic": 0.09718576878320949,
"volume": 92.60615121619436,
"volume_molar": 6.196525309619641,
"formula_full": "Na1 Ca1 H6 Ir1",
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{
"id": "jvasp-96750",
"created_at": "2022-09-04T14:36:15.811286Z",
"updated_at": "2022-09-04T14:36:15.811306Z",
"structure_string": "Na4 Co4 P4 O16\n1.0\n5.017930 0.000000 0.000000\n0.000000 6.795420 0.000000\n0.000000 0.000000 8.912388\nNa Co P O\n4 4 4 16\ndirect\n0.029728 0.750000 0.647195 Na\n0.970272 0.250000 0.352805 Na\n0.529728 0.250000 0.852805 Na\n0.470272 0.750000 0.147195 Na\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.536007 0.750000 0.823315 P\n0.963993 0.750000 0.323315 P\n0.463993 0.250000 0.176685 P\n0.036007 0.250000 0.676685 P\n0.255709 0.750000 0.382728 O\n0.755709 0.250000 0.117273 O\n0.182215 0.435897 0.620668 O\n0.550873 0.750000 0.647093 O\n0.050873 0.250000 0.852908 O\n0.449127 0.250000 0.352907 O\n0.949127 0.750000 0.147093 O\n0.682215 0.935897 0.879333 O\n0.182215 0.064103 0.620668 O\n0.317785 0.435897 0.120668 O\n0.817785 0.564103 0.379332 O\n0.317785 0.064103 0.120668 O\n0.817785 0.935897 0.379332 O\n0.682215 0.564103 0.879333 O\n0.244291 0.750000 0.882728 O\n0.744291 0.250000 0.617273 O\n",
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"formula_full": "Na4 Co4 P4 O16",
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{
"id": "jvasp-17344",
"created_at": "2022-09-04T14:36:11.649262Z",
"updated_at": "2022-09-04T14:36:11.649287Z",
"structure_string": "Sr2 Cu2 S2 O2\n1.0\n3.737930 -0.000000 -0.824630\n-0.181923 3.733500 -0.824630\n0.230014 0.241496 9.926674\nSr Cu S O\n2 2 2 2\ndirect\n0.582340 0.582340 0.164679 Sr\n0.417660 0.417661 0.835320 Sr\n0.750000 0.250001 0.500000 Cu\n0.250000 0.750001 0.500000 Cu\n0.824383 0.824384 0.648766 S\n0.175617 0.175617 0.351234 S\n0.500000 -0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
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],
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"density_atomic": 0.05713425167706742,
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"volume_molar": 10.540333658412422,
"formula_full": "Sr2 Cu2 S2 O2",
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"spacegroup": 139
},
{
"id": "jvasp-101937",
"created_at": "2022-09-04T14:36:39.147011Z",
"updated_at": "2022-09-04T14:36:39.147020Z",
"structure_string": "Zr1 H8 C6 O4\n1.0\n3.752143 0.189639 0.303630\n0.964420 4.501384 0.737851\n-0.199060 0.445405 9.417465\nZr H C O\n1 8 6 4\ndirect\n0.040181 0.845017 0.303936 Zr\n0.793818 0.207648 0.922546 H\n0.329667 0.311064 0.876293 H\n0.824053 0.740306 0.858088 H\n0.342157 0.872416 0.857847 H\n0.070692 0.335562 0.672287 H\n0.668989 0.229010 0.649129 H\n0.277170 0.728247 0.634014 H\n0.641459 0.896190 0.605693 H\n0.539875 0.390237 0.922573 C\n0.571391 0.690903 0.829309 C\n0.561854 0.696703 0.666067 C\n0.883020 0.451259 0.454610 C\n0.803440 0.414150 0.616959 C\n0.417631 0.392244 0.078146 C\n0.195405 0.629230 0.110785 O\n-0.030841 0.169260 0.413791 O\n0.591759 0.656399 0.366391 O\n0.521367 0.142201 0.169419 O\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.12142235915417349,
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"formula_full": "Zr1 H8 C6 O4",
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},
{
"id": "jvasp-43498",
"created_at": "2022-09-04T14:36:35.440981Z",
"updated_at": "2022-09-04T14:36:35.440997Z",
"structure_string": "Ba2 Ti6 N2 O11\n1.0\n3.904715 -0.001929 0.000543\n-1.948722 7.728349 -0.006629\n-0.001671 -1.266554 9.168893\nBa Ti N O\n2 6 2 11\ndirect\n0.547833 0.095852 0.773563 Ba\n0.448262 0.896776 0.235643 Ba\n0.113998 0.228240 0.094341 Ti\n0.170665 0.341574 0.439498 Ti\n0.239079 0.478315 0.771718 Ti\n0.750742 0.501735 0.220818 Ti\n0.831653 0.663516 0.559299 Ti\n0.883356 0.766877 0.911590 Ti\n0.639422 0.279093 0.111313 N\n0.997546 0.995281 0.000140 N\n0.831572 0.663343 0.088535 O\n0.358155 0.716471 0.882839 O\n0.298013 0.596233 0.571152 O\n0.243970 0.488179 0.251365 O\n0.074096 0.148447 0.302929 O\n0.702441 0.405124 0.428854 O\n0.167274 0.334749 0.908534 O\n0.130871 0.261920 0.617003 O\n0.875276 0.750806 0.390575 O\n0.755765 0.511710 0.753634 O\n0.925200 0.850586 0.704285 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Ba-N-O-Ti",
"density": 4.597381630456027,
"density_atomic": 0.07591538140093194,
"volume": 276.62378311837347,
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"formula_full": "Ba2 Ti6 N2 O11",
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"formula_anonymous": "A2B2C6D11",
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"spacegroup": 8
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{
"id": "jvasp-98245",
"created_at": "2022-09-04T14:36:11.670833Z",
"updated_at": "2022-09-04T14:36:11.670850Z",
"structure_string": "Sb4 S4 Br12 F24\n1.0\n7.852883 0.000000 -1.134879\n0.000000 9.421543 0.000000\n-0.163337 0.000000 12.305734\nSb S Br F\n4 4 12 24\ndirect\n0.198966 0.270113 0.569104 Sb\n0.198966 0.229887 0.069104 Sb\n0.801033 0.770113 0.930895 Sb\n0.801033 0.729887 0.430896 Sb\n0.200331 0.805586 0.207992 S\n0.200331 0.694413 0.707991 S\n0.799668 0.194413 0.792008 S\n0.799668 0.305586 0.292008 S\n0.425827 0.687327 0.622703 Br\n0.726672 0.060176 0.645205 Br\n0.795352 0.088505 0.228410 Br\n0.795352 0.411495 0.728410 Br\n0.574172 0.312673 0.377296 Br\n0.204647 0.911495 0.771590 Br\n0.273327 0.939824 0.354795 Br\n0.204647 0.588505 0.271590 Br\n0.574172 0.187327 0.877296 Br\n0.726673 0.439824 0.145205 Br\n0.425828 0.812673 0.122703 Br\n0.273327 0.560176 0.854794 Br\n0.135589 0.295055 0.205338 F\n-0.016508 0.206180 0.491365 F\n0.105459 0.046963 0.094198 F\n0.016507 0.793820 0.508635 F\n-0.016508 0.293820 0.991365 F\n0.864411 0.704945 0.794661 F\n0.701412 0.911849 0.455488 F\n0.582660 0.669310 0.356874 F\n0.258559 0.161450 0.932095 F\n0.864411 0.795055 0.294661 F\n0.417339 0.330690 0.643126 F\n0.417339 0.169310 0.143126 F\n0.701412 0.588151 0.955488 F\n0.741440 0.661450 0.567904 F\n0.582660 0.830690 0.856873 F\n0.298588 0.411849 0.044512 F\n0.298588 0.088151 0.544512 F\n0.016507 0.706180 0.008635 F\n0.741440 0.838549 0.067904 F\n0.894541 0.546963 0.405802 F\n0.105459 0.453037 0.594198 F\n0.894540 0.953037 0.905802 F\n0.258559 0.338549 0.432095 F\n0.135588 0.204945 0.705338 F\n",
"nsites": 44,
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"density": 3.709742664030701,
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"volume": 908.7089680086772,
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"formula_full": "Sb4 S4 Br12 F24",
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},
{
"id": "jvasp-48294",
"created_at": "2022-09-04T14:36:22.442030Z",
"updated_at": "2022-09-04T14:36:22.442052Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n5.860566 0.075221 0.200377\n-1.751131 5.745467 0.157286\n-1.291699 -1.431767 7.590332\nLi Mn P O\n2 2 4 14\ndirect\n0.000000 0.000000 0.000000 Li\n-0.000000 -0.000000 0.500000 Li\n0.654527 0.306420 0.786970 Mn\n0.345474 0.693580 0.213030 Mn\n0.195063 0.471201 0.795589 P\n0.582706 0.774587 0.672162 P\n0.417295 0.225413 0.327839 P\n0.804938 0.528799 0.204412 P\n0.384621 0.013950 0.188313 O\n0.268175 0.371738 0.241440 O\n0.695345 0.383987 0.354825 O\n0.050199 0.697206 0.299256 O\n0.644412 0.833601 0.498248 O\n0.355589 0.166399 0.501753 O\n0.615380 -0.013951 0.811687 O\n0.304656 0.616013 0.645176 O\n0.731826 0.628262 0.758561 O\n0.650126 0.689334 0.151280 O\n0.349875 0.310666 0.848721 O\n0.187063 0.649128 0.942950 O\n0.949802 0.302794 0.700744 O\n0.812938 0.350872 0.057051 O\n",
"nsites": 22,
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],
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"density_atomic": 0.08465671184943986,
"volume": 259.87307467276224,
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"formula_full": "Li2 Mn2 P4 O14",
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},
{
"id": "jvasp-96089",
"created_at": "2022-09-04T14:36:22.384156Z",
"updated_at": "2022-09-04T14:36:22.384187Z",
"structure_string": "K4 Cd2 P4 O14\n1.0\n5.447859 0.000008 1.228236\n2.617816 4.883496 1.084747\n0.016454 -0.024533 12.621409\nK Cd P O\n4 2 4 14\ndirect\n0.945748 0.870376 0.829047 K\n0.054251 0.129626 0.170953 K\n0.645174 0.629622 0.670953 K\n0.354826 0.370380 0.329047 K\n0.500000 0.500001 0.000000 Cd\n-0.000001 0.000000 0.500000 Cd\n0.687441 0.683151 0.370428 P\n0.258980 0.183148 0.870428 P\n0.741019 0.816854 0.129572 P\n0.312558 0.316851 0.629573 P\n0.416172 0.345591 0.863822 O\n0.788319 0.773626 0.449099 O\n0.374412 0.845598 0.363821 O\n0.202605 0.627684 0.622483 O\n0.211680 0.226376 0.550902 O\n0.797395 0.372318 0.377518 O\n0.547227 0.127686 0.122483 O\n0.583827 0.654411 0.136178 O\n0.452772 0.872316 0.877518 O\n0.845059 0.749999 0.250002 O\n0.988964 0.273627 0.949098 O\n0.154940 0.250003 0.749999 O\n0.011035 0.726375 0.050903 O\n0.625587 0.154404 0.636180 O\n",
"nsites": 24,
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],
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"formula_full": "K4 Cd2 P4 O14",
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{
"id": "jvasp-52369",
"created_at": "2022-09-04T14:36:21.611882Z",
"updated_at": "2022-09-04T14:36:21.611892Z",
"structure_string": "Li1 Sn1 P1 O4\n1.0\n-0.000000 5.252996 -0.000000\n5.252996 0.000000 -0.000000\n2.626498 2.626498 -3.745146\nLi Sn P O\n1 1 1 4\ndirect\n0.500000 0.500000 -0.000000 Li\n0.000000 0.000000 0.000000 Sn\n0.750001 0.250000 0.500001 P\n0.073812 0.234666 0.267967 O\n0.765334 0.341778 0.732034 O\n0.658222 0.497368 0.267967 O\n0.502633 0.926189 0.732034 O\n",
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"formula_full": "Li1 Sn1 P1 O4",
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{
"id": "jvasp-42453",
"created_at": "2022-09-04T14:36:39.004623Z",
"updated_at": "2022-09-04T14:36:39.004644Z",
"structure_string": "Ta4 Cr2 N2 O10\n1.0\n4.716664 0.018935 0.000000\n0.018935 4.716664 0.000000\n0.000000 0.000000 9.231609\nTa Cr N O\n4 2 2 10\ndirect\n0.000000 0.000000 0.342962 Ta\n0.000000 0.000000 0.657038 Ta\n0.500000 0.500000 0.168132 Ta\n0.500000 0.500000 0.831869 Ta\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.198741 0.801259 0.500000 N\n0.801259 0.198741 0.500000 N\n0.694691 0.694691 0.671643 O\n0.694691 0.694691 0.328357 O\n0.696529 0.696529 0.000000 O\n0.303471 0.303471 0.000000 O\n0.198180 0.801821 0.837710 O\n0.305309 0.305309 0.328357 O\n0.198180 0.801821 0.162291 O\n0.801821 0.198180 0.162291 O\n0.305309 0.305309 0.671643 O\n0.801821 0.198180 0.837710 O\n",
"nsites": 18,
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],
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"formula_full": "Ta4 Cr2 N2 O10",
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}
]
}