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{
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"results": [
{
"id": "jvasp-4912",
"created_at": "2022-09-04T14:36:43.697758Z",
"updated_at": "2022-09-04T14:36:43.697790Z",
"structure_string": "K8 Se20\n1.0\n6.615656 0.000000 0.000000\n0.000000 6.994808 0.000000\n0.000000 0.000000 17.705104\nK Se\n8 20\ndirect\n0.882206 0.585635 0.006986 K\n0.382205 0.914365 0.993014 K\n0.117795 0.085635 0.493014 K\n0.617795 0.414365 0.506986 K\n0.091077 0.259195 0.839331 K\n0.591077 0.240805 0.160669 K\n0.908924 0.759195 0.660669 K\n0.408923 0.740805 0.339331 K\n0.587682 0.742836 0.165547 Se\n0.079747 0.145987 0.124938 Se\n0.579747 0.354013 0.875062 Se\n0.396649 0.424028 0.987273 Se\n0.420253 0.854013 0.624938 Se\n0.896650 0.075972 0.012727 Se\n0.087682 0.757165 0.834453 Se\n0.920254 0.645987 0.375062 Se\n0.412319 0.242836 0.334453 Se\n0.756833 0.131486 0.348738 Se\n0.243167 0.631486 0.151261 Se\n0.743168 0.868514 0.848738 Se\n0.103351 0.575972 0.487273 Se\n0.256833 0.368514 0.651261 Se\n0.027826 0.874011 0.207736 Se\n0.527826 0.625989 0.792264 Se\n0.972175 0.374011 0.292264 Se\n0.472174 0.125989 0.707735 Se\n0.912319 0.257164 0.665546 Se\n0.603351 0.924028 0.512727 Se\n",
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"formula_full": "K8 Se20",
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{
"id": "jvasp-64412",
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"structure_string": "Ba4 Mg1 Cr1\n1.0\n0.000000 5.135816 5.135816\n5.135816 0.000000 5.135816\n5.135816 5.135816 -0.000000\nBa Mg Cr\n4 1 1\ndirect\n0.125220 0.624927 0.624927 Ba\n0.624927 0.624927 0.624927 Ba\n0.624927 0.125220 0.624927 Ba\n0.624927 0.624927 0.125220 Ba\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Cr\n",
"nsites": 6,
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"elements": [
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"volume": 270.93079009571005,
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"formula_full": "Ba4 Mg1 Cr1",
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"formula_anonymous": "ABC4",
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},
{
"id": "jvasp-26631",
"created_at": "2022-09-04T14:37:46.456136Z",
"updated_at": "2022-09-04T14:37:46.456155Z",
"structure_string": "Na4 Sb4 F16\n1.0\n0.000000 8.019077 -0.050060\n5.658065 0.000000 0.000000\n0.000000 -0.032043 -8.427875\nNa Sb F\n4 4 16\ndirect\n0.855292 0.793956 0.672695 Na\n0.144709 0.293955 0.827304 Na\n0.855291 0.706046 0.172695 Na\n0.144709 0.206045 0.327305 Na\n0.665629 0.295707 0.857974 Sb\n0.334372 0.795707 0.642025 Sb\n0.334372 0.704294 0.142025 Sb\n0.665628 0.204293 0.357974 Sb\n0.185815 0.084515 0.582375 F\n0.404295 0.502582 0.800933 F\n0.293182 0.944092 0.856299 F\n0.888143 0.130989 0.826163 F\n0.595706 0.497419 0.199067 F\n0.706819 0.055909 0.143701 F\n0.706819 0.444092 0.643700 F\n0.814186 0.915486 0.417624 F\n0.595706 0.002582 0.699066 F\n0.111858 0.869011 0.173837 F\n0.888142 0.369011 0.326163 F\n0.404295 -0.002582 0.300933 F\n0.111858 0.630990 0.673837 F\n0.814186 0.584515 0.917624 F\n0.185814 0.415486 0.082376 F\n0.293182 0.555909 0.356299 F\n",
"nsites": 24,
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"elements": [
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"Sb",
"F"
],
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"density": 3.8342115555474874,
"density_atomic": 0.06276109792701332,
"volume": 382.4024880493692,
"volume_molar": 9.595340041697996,
"formula_full": "Na4 Sb4 F16",
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},
{
"id": "jvasp-115474",
"created_at": "2022-09-04T14:38:50.036711Z",
"updated_at": "2022-09-04T14:38:50.036727Z",
"structure_string": "B1 Br1 N1\n1.0\n3.982786 -0.000000 -0.000000\n-1.991393 3.449194 0.000000\n0.000000 0.000000 3.301693\nB Br N\n1 1 1\ndirect\n0.000000 0.000000 0.000000 B\n0.333334 0.666666 0.000000 Br\n0.666667 0.333333 0.000000 N\n",
"nsites": 3,
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"elements": [
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],
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"density_atomic": 0.06614240343269466,
"volume": 45.3566826166628,
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"formula_full": "B1 Br1 N1",
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},
{
"id": "jvasp-119162",
"created_at": "2022-09-04T14:38:52.034477Z",
"updated_at": "2022-09-04T14:38:52.034501Z",
"structure_string": "Na4 Sc4 Ti4 O16\n1.0\n3.052769 -0.000000 0.000000\n0.000000 9.322526 0.000000\n-0.000000 -0.000000 10.945995\nNa Sc Ti O\n4 4 4 16\ndirect\n0.500000 0.252258 0.900119 Na\n0.500000 0.752258 0.099881 Na\n-0.000000 0.740168 0.597686 Na\n-0.000000 0.240168 0.402314 Na\n0.500000 0.425154 0.142345 Sc\n0.500000 0.925155 0.857655 Sc\n0.500000 0.421661 0.648636 Sc\n0.500000 0.921661 0.351363 Sc\n-0.000000 0.081670 0.139890 Ti\n-0.000000 0.581670 0.860110 Ti\n-0.000000 0.061589 0.635125 Ti\n-0.000000 0.561590 0.364874 Ti\n0.500000 0.529627 0.967651 O\n0.500000 0.029626 0.032348 O\n-0.000000 0.073225 0.810596 O\n-0.000000 0.573225 0.189404 O\n0.500000 0.923801 0.664861 O\n0.500000 0.423801 0.335138 O\n-0.000000 0.394327 0.779041 O\n0.500000 0.698573 0.399058 O\n0.500000 0.625068 0.743510 O\n0.500000 0.125068 0.256490 O\n-0.000000 0.284953 0.088903 O\n-0.000000 0.784954 0.911096 O\n-0.000000 0.987929 0.466673 O\n0.500000 0.198573 0.600941 O\n-0.000000 0.894327 0.220958 O\n-0.000000 0.487928 0.533327 O\n",
"nsites": 28,
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"elements": [
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"Sc",
"Ti",
"O"
],
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"density": 3.8339003236763296,
"density_atomic": 0.08988251993616515,
"volume": 311.51774582961946,
"volume_molar": 6.700013266513827,
"formula_full": "Na4 Sc4 Ti4 O16",
"formula_reduced": "NaScTiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 26
},
{
"id": "jvasp-40245",
"created_at": "2022-09-04T14:38:31.303275Z",
"updated_at": "2022-09-04T14:38:31.303292Z",
"structure_string": "Rb2 Zn2 H4 Se4 Br2 O12\n1.0\n0.000000 6.510348 0.011376\n6.132864 0.000000 0.000000\n0.000000 -2.430922 -10.564017\nRb Zn H Se Br O\n2 2 4 4 2 12\ndirect\n0.000000 0.833424 0.250000 Rb\n0.000000 0.166575 0.750000 Rb\n0.500000 0.451325 0.250000 Zn\n0.500000 0.548675 0.750000 Zn\n0.071595 0.344074 0.091298 H\n0.928406 0.344074 0.408701 H\n0.071595 0.655925 0.591298 H\n0.928406 0.655925 0.908702 H\n0.705357 0.311747 0.013766 Se\n0.294643 0.311747 0.486234 Se\n0.705358 0.688252 0.513766 Se\n0.294643 0.688252 0.986234 Se\n0.500000 0.951541 0.750000 Br\n0.500000 0.048458 0.250000 Br\n0.968009 0.217109 0.078936 O\n0.683972 0.520509 0.115086 O\n0.242698 0.547554 0.114957 O\n0.757302 0.547554 0.385043 O\n0.316029 0.520509 0.384914 O\n0.031991 0.217109 0.421064 O\n0.968009 0.782891 0.578936 O\n0.683972 0.479491 0.615086 O\n0.242698 0.452445 0.614957 O\n0.757303 0.452445 0.885043 O\n0.316029 0.479491 0.884914 O\n0.031992 0.782891 0.921064 O\n",
"nsites": 26,
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"elements": [
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"H",
"Se",
"Br",
"O"
],
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"density": 3.8338060984010807,
"density_atomic": 0.06166679550265065,
"volume": 421.62074075800535,
"volume_molar": 9.765613262231449,
"formula_full": "Rb2 Zn2 H4 Se4 Br2 O12",
"formula_reduced": "RbZnH2Se2BrO6",
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"spacegroup": 13
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{
"id": "jvasp-102719",
"created_at": "2022-09-04T14:36:51.522562Z",
"updated_at": "2022-09-04T14:36:51.522585Z",
"structure_string": "Li1 Pr1 S2\n1.0\n4.068980 -0.000000 0.000000\n0.000000 4.068980 0.000000\n0.000000 -0.000000 5.545611\nLi Pr S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 -0.000000 S\n",
"nsites": 4,
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"elements": [
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"Pr",
"S"
],
"chemical_system": "Li-Pr-S",
"density": 3.8337227900311133,
"density_atomic": 0.04356517655785758,
"volume": 91.81645332454288,
"volume_molar": 13.823290150109178,
"formula_full": "Li1 Pr1 S2",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-43180",
"created_at": "2022-09-04T14:36:19.236025Z",
"updated_at": "2022-09-04T14:36:19.236053Z",
"structure_string": "Cr3 Ni1 P4 O16\n1.0\n0.000000 4.694010 -0.004418\n5.634675 0.000000 0.000000\n0.000000 -0.039537 -9.736942\nCr Ni P O\n3 1 4 16\ndirect\n0.448940 0.500000 0.229408 Cr\n0.557339 0.000000 0.769497 Cr\n0.945789 0.000000 0.267685 Cr\n0.060331 0.500000 0.730978 Ni\n0.125953 0.000000 0.588505 P\n0.383261 0.000000 0.084592 P\n0.603542 0.500000 0.913335 P\n0.886155 0.500000 0.413580 P\n0.731113 0.288382 0.332578 O\n0.806878 0.000000 0.616100 O\n0.703006 0.000000 0.108685 O\n0.750912 0.716777 0.837787 O\n0.750912 0.283224 0.837787 O\n0.681704 0.500000 0.066711 O\n0.313661 0.000000 0.932366 O\n0.205350 0.500000 0.385801 O\n0.230739 0.788325 0.164158 O\n0.283536 0.500000 0.897452 O\n0.731113 0.711618 0.332578 O\n0.285669 0.209883 0.664055 O\n0.285669 0.790118 0.664055 O\n0.177540 0.000000 0.434117 O\n0.230739 0.211676 0.164158 O\n0.820137 0.500000 0.564031 O\n",
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],
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"density_atomic": 0.09319103106694546,
"volume": 257.53551307699524,
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"formula_full": "Cr3 Ni1 P4 O16",
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{
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"created_at": "2022-09-04T14:37:03.312537Z",
"updated_at": "2022-09-04T14:37:03.312562Z",
"structure_string": "Mg1 Al2 Se4\n1.0\n3.870549 0.005110 12.534571\n1.895479 3.374661 12.534571\n0.008718 0.005110 13.118557\nMg Al Se\n1 2 4\ndirect\n0.167572 0.167572 0.167572 Mg\n0.404381 0.404380 0.404380 Al\n0.930763 0.930761 0.930761 Al\n0.871271 0.871270 0.871269 Se\n0.463873 0.463872 0.463872 Se\n0.291577 0.291577 0.291577 Se\n0.043566 0.043566 0.043566 Se\n",
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"spacegroup": 166
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{
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"created_at": "2022-09-04T14:35:52.214519Z",
"updated_at": "2022-09-04T14:35:52.214544Z",
"structure_string": "Ca1 Be1 Se2\n1.0\n-1.906058 1.906058 6.171306\n1.906058 -1.906058 6.171306\n1.906058 1.906058 -6.171306\nCa Be Se\n1 1 2\ndirect\n0.750001 0.250000 0.500000 Ca\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Se\n0.250000 0.750001 0.500000 Se\n",
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{
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"created_at": "2022-09-04T14:37:55.980945Z",
"updated_at": "2022-09-04T14:37:55.980975Z",
"structure_string": "Li2 Fe4 O3 F8\n1.0\n4.977268 -0.003372 -0.013007\n-0.764735 6.390240 -0.104134\n-1.835603 -2.433246 6.001510\nLi Fe O F\n2 4 3 8\ndirect\n0.669928 0.195521 0.400586 Li\n0.330072 0.804478 0.599414 Li\n0.908267 0.248514 0.969670 Fe\n0.345489 0.374857 0.780071 Fe\n0.654511 0.625143 0.219929 Fe\n0.091734 0.751485 0.030330 Fe\n0.728997 0.530327 0.943602 O\n0.271003 0.469673 0.056398 O\n0.000000 0.000000 0.000000 O\n0.050459 0.796701 0.344116 F\n0.473961 0.113800 0.809014 F\n0.949541 0.203299 0.655884 F\n0.379277 0.285961 0.500509 F\n0.789833 0.368382 0.250616 F\n0.210167 0.631617 0.749384 F\n0.620723 0.714038 0.499492 F\n0.526039 0.886200 0.190986 F\n",
"nsites": 17,
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],
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"density_atomic": 0.08974310441448527,
"volume": 189.4295958548996,
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"formula_full": "Li2 Fe4 O3 F8",
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"formula_anonymous": "A2B3C4D8",
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},
{
"id": "jvasp-119225",
"created_at": "2022-09-04T14:38:49.944826Z",
"updated_at": "2022-09-04T14:38:49.944853Z",
"structure_string": "Al4 Fe2 N6\n1.0\n5.496204 0.002916 0.000000\n-2.749039 4.757478 0.000000\n-0.000000 -0.000000 5.029572\nAl Fe N\n4 2 6\ndirect\n0.335679 0.331469 0.492186 Al\n0.664320 0.995790 0.492186 Al\n0.664320 0.668532 0.992186 Al\n0.335679 0.004211 0.992186 Al\n0.000000 0.667242 0.483959 Fe\n0.000000 0.332759 0.983959 Fe\n0.346224 0.335480 0.870016 N\n0.653776 0.989256 0.870016 N\n0.653776 0.664522 0.370017 N\n0.346224 0.010745 0.370017 N\n0.000000 0.683650 0.879633 N\n0.000000 0.316350 0.379634 N\n",
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"volume": 131.55391682578986,
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"formula_full": "Al4 Fe2 N6",
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"formula_anonymous": "AB2C3",
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}
]
}