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{
"id": "jvasp-88369",
"created_at": "2022-09-04T14:35:53.627246Z",
"updated_at": "2022-09-04T14:35:53.627273Z",
"structure_string": "Li12 Au4 O12\n1.0\n3.551483 0.000000 0.000000\n0.000000 9.172870 -0.000000\n0.000000 -0.000000 9.172870\nLi Au O\n12 4 12\ndirect\n0.000000 0.590398 0.140539 Li\n0.500000 0.359461 0.090398 Li\n0.500000 0.640539 0.909602 Li\n0.000000 0.409602 0.859461 Li\n0.500000 0.090398 0.359461 Li\n0.500000 0.909602 0.640539 Li\n0.000000 0.140539 0.590398 Li\n0.000000 0.859461 0.409602 Li\n0.000000 0.167311 0.167311 Li\n0.500000 0.332689 0.667311 Li\n0.500000 0.667311 0.332689 Li\n0.000000 0.832689 0.832689 Li\n0.500000 0.118573 0.881427 Au\n0.000000 0.618573 0.618573 Au\n0.500000 0.881427 0.118573 Au\n0.000000 0.381427 0.381427 Au\n0.000000 0.393262 0.606738 O\n0.000000 0.162296 0.380437 O\n0.500000 0.119563 0.662296 O\n0.500000 0.880437 0.337704 O\n0.000000 0.837704 0.619563 O\n0.500000 0.662296 0.119563 O\n0.500000 0.337704 0.880437 O\n0.000000 0.380437 0.162296 O\n0.000000 0.619563 0.837704 O\n0.500000 0.106738 0.106738 O\n0.000000 0.606738 0.393262 O\n0.500000 0.893262 0.893262 O\n",
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{
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"structure_string": "Y4 Mn2 S8\n1.0\n6.451781 0.002372 0.000000\n-5.343949 3.614926 0.000000\n-0.000000 -0.000000 12.805370\nY Mn S\n4 2 8\ndirect\n0.382049 0.617952 0.785143 Y\n0.617951 0.382049 0.285143 Y\n0.138822 0.861180 0.582074 Y\n0.861179 0.138820 0.082074 Y\n0.126309 0.873692 0.946342 Mn\n0.873691 0.126308 0.446342 Mn\n0.792217 0.207782 0.635013 S\n0.207783 0.792218 0.135013 S\n0.488453 0.511547 0.995093 S\n0.511547 0.488453 0.495093 S\n0.759256 0.240743 0.894901 S\n0.240744 0.759257 0.394901 S\n0.039941 0.960060 0.769432 S\n0.960059 0.039940 0.269432 S\n",
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"spacegroup": 36
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{
"id": "jvasp-111904",
"created_at": "2022-09-04T14:38:41.310180Z",
"updated_at": "2022-09-04T14:38:41.310220Z",
"structure_string": "Cr4 Ag1 Bi1 O14\n1.0\n6.941190 -0.076288 -2.264289\n-3.675272 5.888829 -2.264290\n0.042864 0.076289 7.301047\nCr Ag Bi O\n4 1 1 14\ndirect\n0.828543 0.368869 0.783179 Cr\n0.045365 0.828544 0.459674 Cr\n0.368869 0.585690 0.540326 Cr\n0.585690 0.045364 0.216821 Cr\n0.432388 0.432387 -0.000000 Ag\n0.008626 0.008626 -0.000000 Bi\n0.299386 0.393835 0.298827 O\n0.393835 0.095009 0.094449 O\n0.616418 0.296910 0.831708 O\n0.784711 0.616418 0.319508 O\n0.296910 0.465202 0.680492 O\n0.465202 0.784712 0.168292 O\n0.098484 0.969903 0.325553 O\n0.644349 0.772931 0.674447 O\n0.095009 0.000560 0.701174 O\n0.969902 0.644349 0.871417 O\n0.727759 0.227759 0.500000 O\n0.227759 0.727759 0.500000 O\n0.772931 0.098484 0.128583 O\n0.000559 0.299386 0.905552 O\n",
"nsites": 20,
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],
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{
"id": "jvasp-13358",
"created_at": "2022-09-04T14:37:02.059856Z",
"updated_at": "2022-09-04T14:37:02.059875Z",
"structure_string": "Al5 Cu1 Se8\n1.0\n7.503843 0.000000 -0.000000\n3.751922 6.498519 0.000000\n3.751922 2.166173 6.126862\nAl Cu Se\n5 1 8\ndirect\n0.250000 0.250000 0.250000 Al\n0.104198 0.631934 0.631934 Al\n0.631934 0.631934 0.104198 Al\n0.631934 0.104198 0.631934 Al\n0.631934 0.631934 0.631934 Al\n0.000000 0.000000 0.000000 Cu\n0.383604 0.383604 0.383604 Se\n0.383603 0.849188 0.383604 Se\n0.383604 0.383604 0.849187 Se\n0.849187 0.383604 0.383604 Se\n0.393879 0.868707 0.868707 Se\n0.868706 0.868707 0.393880 Se\n0.868706 0.393879 0.868707 Se\n0.868706 0.868707 0.868707 Se\n",
"nsites": 14,
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},
{
"id": "jvasp-11598",
"created_at": "2022-09-04T14:37:17.427339Z",
"updated_at": "2022-09-04T14:37:17.427367Z",
"structure_string": "Al5 Cu1 Se8\n1.0\n7.503843 0.000000 -0.000000\n3.751922 6.498519 0.000000\n3.751922 2.166173 6.126862\nAl Cu Se\n5 1 8\ndirect\n0.250000 0.250000 0.250000 Al\n0.104198 0.631934 0.631934 Al\n0.631934 0.631934 0.104198 Al\n0.631934 0.104198 0.631934 Al\n0.631934 0.631934 0.631934 Al\n0.000000 0.000000 0.000000 Cu\n0.383604 0.383604 0.383604 Se\n0.383603 0.849188 0.383604 Se\n0.383604 0.383604 0.849187 Se\n0.849187 0.383604 0.383604 Se\n0.393879 0.868707 0.868707 Se\n0.868706 0.868707 0.393880 Se\n0.868706 0.393879 0.868707 Se\n0.868706 0.868707 0.868707 Se\n",
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"volume": 298.76947945873303,
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"formula_full": "Al5 Cu1 Se8",
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"spacegroup": 216
},
{
"id": "jvasp-37956",
"created_at": "2022-09-04T14:37:48.637249Z",
"updated_at": "2022-09-04T14:37:48.637274Z",
"structure_string": "Ac6 Hg2\n1.0\n7.663303 -0.000529 0.000000\n-3.832109 6.636766 0.000000\n0.000000 0.000000 5.874376\nAc Hg\n6 2\ndirect\n0.175547 0.351030 0.250000 Ac\n0.649020 0.824508 0.250000 Ac\n0.175565 0.824457 0.250000 Ac\n0.824444 0.648956 0.750000 Ac\n0.350995 0.175505 0.750000 Ac\n0.824430 0.175547 0.750000 Ac\n0.333335 0.666678 0.750000 Hg\n0.666664 0.333323 0.250000 Hg\n",
"nsites": 8,
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"elements": [
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],
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},
{
"id": "jvasp-55532",
"created_at": "2022-09-04T14:37:13.384968Z",
"updated_at": "2022-09-04T14:37:13.384982Z",
"structure_string": "Pb4 S4 O12\n1.0\n5.528873 0.000000 0.000000\n-0.000000 6.832260 0.000000\n0.000000 0.000000 7.908667\nPb S O\n4 4 12\ndirect\n0.250000 0.366259 0.685754 Pb\n0.750000 0.633741 0.314247 Pb\n0.750000 0.866259 0.814247 Pb\n0.250000 0.133741 0.185753 Pb\n0.750000 0.351977 0.966391 S\n0.250000 0.648023 0.033609 S\n0.250000 0.851977 0.533610 S\n0.750000 0.148023 0.466391 S\n0.250000 0.984375 0.689519 O\n0.750000 0.015625 0.310482 O\n0.529991 0.284879 0.438785 O\n0.029992 0.715121 0.561215 O\n0.470008 0.784879 0.061215 O\n0.529991 0.215121 0.938786 O\n0.470008 0.715121 0.561215 O\n0.970008 0.284879 0.438785 O\n0.250000 0.515625 0.189519 O\n0.029992 0.784879 0.061215 O\n0.970008 0.215121 0.938786 O\n0.750000 0.484375 0.810482 O\n",
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],
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"density_atomic": 0.06694616550944278,
"volume": 298.7475062657471,
"volume_molar": 8.995497672156556,
"formula_full": "Pb4 S4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-40520",
"created_at": "2022-09-04T14:37:51.207941Z",
"updated_at": "2022-09-04T14:37:51.207971Z",
"structure_string": "Rb2 Tl6\n1.0\n4.013112 -6.950914 -0.000000\n4.013112 6.950914 0.000000\n0.000000 0.000000 5.354540\nRb Tl\n2 6\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.717432 0.858715 0.250000 Tl\n0.141284 0.858715 0.250000 Tl\n0.141284 0.282568 0.250000 Tl\n0.282568 0.141284 0.750000 Tl\n0.858715 0.141284 0.750000 Tl\n0.858715 0.717432 0.750000 Tl\n",
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],
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"formula_full": "Rb2 Tl6",
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"spacegroup": 194
},
{
"id": "jvasp-104117",
"created_at": "2022-09-04T14:36:46.189190Z",
"updated_at": "2022-09-04T14:36:46.189221Z",
"structure_string": "H10 C17 S2\n1.0\n3.852877 0.051580 -0.329769\n-1.921739 6.063495 -0.687398\n0.259238 0.170879 12.686105\nH C S\n10 17 2\ndirect\n0.208577 0.700448 0.954301 H\n0.010073 0.902175 0.469867 H\n0.450939 0.784901 0.121032 H\n0.436797 0.169260 0.574854 H\n0.465416 0.086943 0.902046 H\n0.391788 0.785405 0.779731 H\n0.658062 0.174281 0.728427 H\n0.267829 0.902950 0.305036 H\n0.825597 0.871711 0.651015 H\n0.642002 0.197566 0.398713 H\n0.186325 0.733554 0.267890 C\n0.168296 0.305547 0.040021 C\n0.888101 0.740267 0.492966 C\n0.416987 0.633230 0.806570 C\n0.278872 0.670121 0.166544 C\n0.778116 0.723020 0.595100 C\n0.315296 0.585289 0.907101 C\n0.850245 0.552056 0.419952 C\n0.318998 0.384144 0.942505 C\n0.140553 0.445436 0.133247 C\n0.982842 0.558604 0.315178 C\n0.622302 0.517224 0.628692 C\n0.681288 0.347394 0.452908 C\n0.545922 0.286809 0.775691 C\n0.568700 0.330816 0.553433 C\n0.443688 0.238329 0.874374 C\n0.527164 0.483508 0.737555 C\n0.004325 0.033945 0.041589 S\n0.904308 0.314160 0.231871 S\n",
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{
"id": "jvasp-36952",
"created_at": "2022-09-04T14:38:30.519149Z",
"updated_at": "2022-09-04T14:38:30.519175Z",
"structure_string": "K2 Ag2 Br6\n1.0\n6.490062 -0.059417 3.537791\n2.073834 6.150093 3.537791\n-0.083544 -0.059417 7.391204\nK Ag Br\n2 2 6\ndirect\n0.255551 0.255550 0.255551 K\n0.755551 0.755550 0.755551 K\n0.005749 0.005749 0.005749 Ag\n0.505749 0.505748 0.505748 Ag\n0.255712 0.819125 0.692363 Br\n0.819125 0.692363 0.255712 Br\n0.692364 0.255711 0.819125 Br\n0.192364 0.319125 0.755711 Br\n0.755712 0.192363 0.319126 Br\n0.319125 0.755711 0.192364 Br\n",
"nsites": 10,
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"spacegroup": 167
},
{
"id": "jvasp-53095",
"created_at": "2022-09-04T14:35:41.411829Z",
"updated_at": "2022-09-04T14:35:41.411853Z",
"structure_string": "Na2 Li2 Zn2 P4 O14\n1.0\n6.257908 0.000000 0.000000\n0.000000 6.515615 -3.359789\n-0.000000 -0.010910 7.330847\nNa Li Zn P O\n2 2 2 4 14\ndirect\n0.250000 0.254540 0.254541 Na\n0.750000 0.745459 0.745459 Na\n0.000000 0.212151 0.787849 Li\n0.500000 0.787848 0.212151 Li\n0.000000 0.785618 0.214381 Zn\n0.500000 0.214381 0.785619 Zn\n0.253836 0.576390 0.808400 P\n0.246164 0.808400 0.576390 P\n0.746165 0.191600 0.423610 P\n0.753836 0.423609 0.191600 P\n0.745718 0.657457 0.265349 O\n0.750000 0.409231 0.409232 O\n0.754283 0.265349 0.657458 O\n0.545762 0.319550 0.081732 O\n0.542906 0.078553 0.324710 O\n0.454238 0.918267 0.680450 O\n0.042905 0.921447 0.675290 O\n0.254283 0.734650 0.342542 O\n0.245718 0.342542 0.734651 O\n0.250000 0.590768 0.590768 O\n0.954239 0.081732 0.319550 O\n0.045762 0.680450 0.918268 O\n0.457095 0.675290 0.921447 O\n0.957095 0.324709 0.078553 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Na2 Li2 Zn2 P4 O14",
"formula_reduced": "NaLiZnP2O7",
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"spacegroup": 20
},
{
"id": "jvasp-42787",
"created_at": "2022-09-04T14:36:09.965485Z",
"updated_at": "2022-09-04T14:36:09.965507Z",
"structure_string": "Li4 Mn2 P4 O14\n1.0\n7.744291 0.000000 0.000000\n-0.000000 7.744291 -0.000000\n0.000000 -0.000000 4.979861\nLi Mn P O\n4 2 4 14\ndirect\n0.221161 0.278839 0.548719 Li\n0.278839 0.778839 0.451281 Li\n0.721160 0.221161 0.451281 Li\n0.778839 0.721160 0.548719 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.141538 0.641538 0.886305 P\n0.358462 0.141538 0.113695 P\n0.641538 0.858461 0.113695 P\n0.858461 0.358462 0.886305 P\n0.807452 0.920496 0.256285 O\n0.692548 0.420496 0.743715 O\n0.655198 0.844802 0.813584 O\n0.579503 0.692548 0.256285 O\n0.500000 0.000000 0.203342 O\n0.420496 0.307452 0.256285 O\n0.079504 0.807452 0.743715 O\n0.307452 0.579503 0.743715 O\n0.192548 0.079504 0.256285 O\n0.155198 0.655198 0.186416 O\n0.844802 0.344802 0.186416 O\n0.000000 0.500000 0.796658 O\n0.344802 0.155198 0.813584 O\n0.920496 0.192548 0.743715 O\n",
"nsites": 24,
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],
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}
]
}