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{
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{
"id": "jvasp-4879",
"created_at": "2022-09-04T14:36:35.245594Z",
"updated_at": "2022-09-04T14:36:35.245609Z",
"structure_string": "Mg1 Al2 S4\n1.0\n3.675774 0.005959 11.840520\n1.800585 3.204566 11.840520\n0.010164 0.005959 12.397949\nMg Al S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.236442 0.236444 0.236444 Al\n0.763553 0.763558 0.763559 Al\n0.123079 0.123080 0.123080 S\n0.876916 0.876922 0.876923 S\n0.295694 0.295696 0.295696 S\n0.704302 0.704306 0.704307 S\n",
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{
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"structure_string": "Mn1 H4 Cl2 O2\n1.0\n5.599396 -0.061323 0.651352\n-0.966451 5.515702 0.651352\n-0.095692 -0.112658 3.669887\nMn H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.602117 0.229201 0.162779 H\n0.770800 0.397884 0.837221 H\n0.397885 0.770799 0.837221 H\n0.229201 0.602116 0.162779 H\n0.753123 0.753122 0.553437 Cl\n0.246878 0.246878 0.446563 Cl\n0.754332 0.245669 -0.000001 O\n0.245669 0.754331 -0.000000 O\n",
"nsites": 9,
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{
"id": "jvasp-113258",
"created_at": "2022-09-04T14:38:47.868572Z",
"updated_at": "2022-09-04T14:38:47.868597Z",
"structure_string": "Li16 V2 O10 F2\n1.0\n5.571655 0.000000 0.000000\n-2.785827 4.825195 0.000000\n-0.000000 -0.000000 10.760505\nLi V O F\n16 2 10 2\ndirect\n0.976027 0.682685 0.771452 Li\n0.706660 0.023973 0.771452 Li\n0.666667 0.333333 0.429995 Li\n0.666667 0.333333 0.915608 Li\n0.383952 0.016835 0.621735 Li\n0.682686 0.706658 0.271452 Li\n0.293340 0.976026 0.271452 Li\n0.632884 0.616048 0.621735 Li\n0.616048 0.983164 0.121735 Li\n0.317314 0.293341 0.771452 Li\n0.333333 0.666666 0.929995 Li\n0.333333 0.666666 0.415608 Li\n0.023973 0.317314 0.271452 Li\n0.983166 0.367115 0.621735 Li\n0.016834 0.632884 0.121735 Li\n0.367116 0.383951 0.121735 Li\n0.000000 0.000000 0.985493 V\n0.000000 0.000000 0.485493 V\n0.671282 0.998620 0.947808 O\n0.666667 0.333333 0.710882 O\n0.672661 0.671281 0.447809 O\n0.328718 0.001379 0.447809 O\n0.327339 0.328718 0.947808 O\n0.998621 0.327338 0.447809 O\n0.000000 0.000000 0.675156 O\n0.333333 0.666666 0.210882 O\n0.001379 0.672661 0.947808 O\n0.000000 0.000000 0.175157 O\n0.333333 0.666666 0.705516 F\n0.666667 0.333333 0.205516 F\n",
"nsites": 30,
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"elements": [
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"volume": 289.2888796640541,
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"formula_full": "Li16 V2 O10 F2",
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"spacegroup": 173
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{
"id": "jvasp-57086",
"created_at": "2022-09-04T14:37:49.646889Z",
"updated_at": "2022-09-04T14:37:49.646914Z",
"structure_string": "K2 Ti2 P2 S10\n1.0\n6.273909 0.001589 -0.812425\n-0.343538 6.583012 -2.640069\n0.001493 -0.021940 9.494851\nK Ti P S\n2 2 2 10\ndirect\n0.729919 0.229700 0.459401 K\n0.270080 0.770300 0.540599 K\n0.500000 0.777469 0.000000 Ti\n0.500000 0.222530 0.000000 Ti\n0.715627 0.634063 0.268127 P\n0.284372 0.365937 0.731873 P\n0.163600 0.648560 0.828528 S\n0.239148 0.251174 0.502349 S\n0.836399 0.351440 0.171472 S\n0.392960 0.586465 0.172930 S\n0.836399 0.820032 0.171472 S\n0.326009 0.063263 0.126527 S\n0.673990 0.936737 0.873474 S\n0.607040 0.413535 0.827070 S\n0.163600 0.179968 0.828529 S\n0.760851 0.748826 0.497651 S\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.04083793864001841,
"volume": 391.7925471468603,
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"formula_full": "K2 Ti2 P2 S10",
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"spacegroup": 12
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{
"id": "jvasp-10701",
"created_at": "2022-09-04T14:37:04.331731Z",
"updated_at": "2022-09-04T14:37:04.331751Z",
"structure_string": "K4 C2 O6\n1.0\n2.893711 -5.012053 -0.000000\n2.893711 5.012053 -0.000000\n-0.000000 0.000000 6.708958\nK C O\n4 2 6\ndirect\n0.333333 0.666667 0.250000 K\n0.666667 0.333333 0.750000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.666667 0.333333 0.250000 C\n0.333333 0.666667 0.750000 C\n0.796374 0.203625 0.250000 O\n0.203625 0.796374 0.750000 O\n0.203625 0.407250 0.750000 O\n0.407250 0.203625 0.250000 O\n0.796375 0.592749 0.250000 O\n0.592749 0.796375 0.750000 O\n",
"nsites": 12,
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"elements": [
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"density": 2.3585687546028606,
"density_atomic": 0.06166310184731344,
"volume": 194.60584434616501,
"volume_molar": 9.766198228093801,
"formula_full": "K4 C2 O6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 194
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{
"id": "jvasp-93082",
"created_at": "2022-09-04T14:35:43.261737Z",
"updated_at": "2022-09-04T14:35:43.261766Z",
"structure_string": "Mg6 Cr1 Si1\n1.0\n6.134066 0.038479 0.000000\n-3.033709 5.254538 0.000000\n0.000000 0.000000 4.918482\nMg Cr Si\n6 1 1\ndirect\n0.665778 0.333839 0.250000 Mg\n0.665778 0.831938 0.250000 Mg\n0.330140 0.162176 0.750000 Mg\n0.330140 0.667966 0.750000 Mg\n0.840726 0.170363 0.750000 Mg\n0.842842 0.671422 0.750000 Mg\n0.163685 0.831842 0.250000 Cr\n0.160915 0.330457 0.250000 Si\n",
"nsites": 8,
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"density_atomic": 0.05028122710001568,
"volume": 159.10510664520964,
"volume_molar": 11.976916848153298,
"formula_full": "Mg6 Cr1 Si1",
"formula_reduced": "Mg6CrSi",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-55661",
"created_at": "2022-09-04T14:38:06.618000Z",
"updated_at": "2022-09-04T14:38:06.618010Z",
"structure_string": "Al4 Cu2 Cl16\n1.0\n0.000000 6.361378 -0.127935\n7.344998 0.000000 0.000000\n0.000000 -0.967152 -12.074172\nAl Cu Cl\n4 2 16\ndirect\n0.810639 0.736044 0.812492 Al\n0.810639 0.763956 0.312492 Al\n0.189362 0.263956 0.187509 Al\n0.189362 0.236044 0.687509 Al\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.646569 -0.004976 0.362645 Cl\n0.353431 0.495024 0.137355 Cl\n0.353431 0.004976 0.637355 Cl\n0.646569 0.504976 0.862645 Cl\n0.169361 0.229446 0.361219 Cl\n0.830640 0.729446 0.138782 Cl\n0.830640 0.770554 0.638782 Cl\n0.309633 0.010294 0.113613 Cl\n0.690367 0.510294 0.386387 Cl\n0.129260 0.761068 0.896699 Cl\n0.309633 0.489706 0.613613 Cl\n0.690367 0.989706 0.886387 Cl\n0.870741 0.238932 0.103301 Cl\n0.129260 0.738932 0.396699 Cl\n0.169361 0.270554 0.861218 Cl\n0.870741 0.261068 0.603301 Cl\n",
"nsites": 22,
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"elements": [
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"density": 2.357589954175605,
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{
"id": "jvasp-4343",
"created_at": "2022-09-04T14:37:02.904482Z",
"updated_at": "2022-09-04T14:37:02.904500Z",
"structure_string": "S10 N12\n1.0\n6.963451 0.017445 -1.220037\n-1.906727 6.697339 -1.220037\n0.015284 0.020295 7.369882\nS N\n10 12\ndirect\n0.922627 0.077372 0.749999 S\n0.756919 0.326190 0.498452 S\n0.673809 0.243080 0.001547 S\n0.243080 0.673810 0.501547 S\n0.326190 0.756919 -0.001548 S\n0.719251 0.577714 0.830175 S\n0.422286 0.280749 0.669823 S\n0.280748 0.422286 0.169823 S\n0.577713 0.719251 0.330176 S\n0.077371 0.922628 0.249999 S\n0.841552 0.124154 0.929506 N\n0.238534 0.520028 -0.010161 N\n0.158447 0.875846 0.070493 N\n0.830794 0.531464 0.661409 N\n0.468535 0.169206 0.838589 N\n0.169205 0.468536 0.338589 N\n0.531464 0.830794 0.161410 N\n0.520028 0.238534 0.489839 N\n0.761466 0.479971 0.010160 N\n0.479971 0.761466 0.510160 N\n0.124153 0.841553 0.429506 N\n0.875846 0.158447 0.570493 N\n",
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"density": 2.3571492740664803,
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{
"id": "jvasp-115199",
"created_at": "2022-09-04T14:38:45.585999Z",
"updated_at": "2022-09-04T14:38:45.586026Z",
"structure_string": "Li3 I1\n1.0\n8.089307 0.809525 0.491026\n-0.628825 -4.053111 -0.494528\n-1.784137 -1.423983 -3.475846\nLi I\n3 1\ndirect\n0.076038 0.023048 0.043084 Li\n0.589109 0.022973 0.556201 Li\n0.332609 0.694331 0.962854 Li\n0.832528 0.353850 0.134811 I\n",
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{
"id": "jvasp-94930",
"created_at": "2022-09-04T14:35:53.423360Z",
"updated_at": "2022-09-04T14:35:53.423376Z",
"structure_string": "Mg1 Al2 S4\n1.0\n-1.854401 -3.211917 -0.000000\n1.854401 -3.211917 -0.000000\n0.000000 -2.141278 12.219170\nMg Al S\n1 2 4\ndirect\n0.999430 0.999430 0.001715 Mg\n0.235924 0.235924 0.292228 Al\n0.762934 0.762934 0.711200 Al\n0.122436 0.122436 0.632693 S\n0.876422 0.876422 0.370736 S\n0.703713 0.703713 0.888862 S\n0.295145 0.295145 0.114566 S\n",
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{
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"updated_at": "2022-09-04T14:38:00.411835Z",
"structure_string": "Li3 Cu1\n1.0\n-2.054395 2.054395 3.522367\n2.054395 -2.054395 3.522367\n2.054395 2.054395 -3.522367\nLi Cu\n3 1\ndirect\n0.749997 0.250000 0.499997 Li\n0.250000 0.749997 0.499997 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Cu\n",
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},
{
"id": "jvasp-9590",
"created_at": "2022-09-04T14:38:07.920432Z",
"updated_at": "2022-09-04T14:38:07.920456Z",
"structure_string": "K4 S4 O10\n1.0\n0.000000 7.035650 0.132186\n6.154445 0.000000 0.000000\n0.000000 -1.659224 -7.269237\nK S O\n4 4 10\ndirect\n0.364683 0.250000 0.328499 K\n0.635318 0.750001 0.671501 K\n0.784533 0.250000 0.070935 K\n0.215468 0.750001 0.929064 K\n0.958003 0.250000 0.668315 S\n0.041998 0.750001 0.331685 S\n0.297989 0.250000 0.757054 S\n0.702011 0.750001 0.242946 S\n0.919504 0.050170 0.769548 O\n0.080497 0.550170 0.230452 O\n0.636703 0.949567 0.322036 O\n0.363297 0.449567 0.677964 O\n0.355240 0.250000 0.961782 O\n0.636703 0.550434 0.322036 O\n0.644761 0.750001 0.038218 O\n0.080497 0.949831 0.230452 O\n0.363297 0.050434 0.677964 O\n0.919504 0.449830 0.769548 O\n",
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"volume": 313.41191817818185,
"volume_molar": 10.485614928503411,
"formula_full": "K4 S4 O10",
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}
]
}