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{
"id": "jvasp-119169",
"created_at": "2022-09-04T14:38:52.111270Z",
"updated_at": "2022-09-04T14:38:52.111295Z",
"structure_string": "Mg2 Ag4 P4 S12\n1.0\n6.336286 -0.016425 0.470331\n-3.200546 5.468574 0.470331\n0.032399 0.056333 13.466802\nMg Ag P S\n2 4 4 12\ndirect\n0.418417 0.581582 0.250000 Mg\n0.581582 0.418416 0.750000 Mg\n0.042286 0.875694 0.364725 Ag\n0.957713 0.124304 0.635275 Ag\n0.124304 0.957713 0.135275 Ag\n0.875695 0.042285 0.864725 Ag\n0.219632 0.719988 0.835294 P\n0.780367 0.280010 0.164706 P\n0.280010 0.780366 0.664706 P\n0.719989 0.219632 0.335294 P\n0.870743 0.428885 0.878289 S\n0.129256 0.571113 0.121710 S\n0.262134 0.038909 0.882172 S\n0.737865 0.961089 0.117828 S\n0.961090 0.737864 0.617827 S\n0.480458 0.646256 0.880877 S\n0.646257 0.480457 0.380877 S\n0.353742 0.519541 0.619123 S\n0.519541 0.353742 0.119123 S\n0.428885 0.870743 0.378289 S\n0.038909 0.262134 0.382172 S\n0.571114 0.129255 0.621710 S\n",
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{
"id": "jvasp-119397",
"created_at": "2022-09-04T14:38:51.121881Z",
"updated_at": "2022-09-04T14:38:51.121916Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.149711 0.001980 0.089847\n2.450512 4.529182 -0.090201\n0.084727 -0.141665 10.405046\nLi Mn B O\n2 4 4 12\ndirect\n0.513683 0.545527 0.255792 Li\n0.454439 0.486345 0.755814 Li\n0.951774 0.714963 0.625534 Mn\n0.015749 0.317169 0.386456 Mn\n0.285048 0.048222 0.125531 Mn\n0.682829 0.984259 0.886460 Mn\n0.004435 0.361461 0.877227 B\n0.638535 0.995560 0.377221 B\n0.329060 0.036502 0.634659 B\n0.963506 0.670943 0.134658 B\n0.299942 0.791307 0.641093 O\n0.208709 0.700041 0.141080 O\n0.941355 0.438661 0.196091 O\n0.561338 0.058656 0.696093 O\n0.406293 0.973301 0.315801 O\n0.138127 0.281514 0.567311 O\n0.829282 0.750738 0.444725 O\n0.249260 0.170692 0.944724 O\n0.718484 0.861896 0.067321 O\n0.667773 0.240660 0.370575 O\n0.026698 0.593699 0.815808 O\n0.759323 0.332245 0.870590 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.09071974389322378,
"volume": 242.505093774226,
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"formula_full": "Li2 Mn4 B4 O12",
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"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-122027",
"created_at": "2022-09-04T14:38:51.745074Z",
"updated_at": "2022-09-04T14:38:51.745099Z",
"structure_string": "Li4 Fe2 B4 O12\n1.0\n4.014286 0.000000 2.317649\n1.338095 9.826797 2.317648\n0.000000 0.000000 4.635298\nLi Fe B O\n4 2 4 12\ndirect\n0.904242 0.287276 0.904242 Li\n0.404241 0.787276 0.404242 Li\n0.595759 0.212724 0.595759 Li\n0.095758 0.712724 0.095759 Li\n0.500000 0.500000 0.500001 Fe\n0.000000 0.000000 0.000000 Fe\n0.202504 0.392486 0.202505 B\n0.702504 0.892487 0.702506 B\n0.297496 0.107514 0.297496 B\n0.797496 0.607514 0.797496 B\n0.740739 0.884969 0.984227 O\n0.240739 0.384969 0.484226 O\n0.984226 0.884969 0.390067 O\n0.484226 0.384969 0.890067 O\n0.515774 0.615031 0.109934 O\n0.890067 0.384969 0.240739 O\n0.759261 0.615031 0.515775 O\n0.259261 0.115031 0.015774 O\n0.390066 0.884969 0.740740 O\n0.609934 0.115031 0.259261 O\n0.015774 0.115031 0.609934 O\n0.109933 0.615031 0.759262 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.4027040027409354,
"density_atomic": 0.12031637138580967,
"volume": 182.8512591146405,
"volume_molar": 5.005254638779991,
"formula_full": "Li4 Fe2 B4 O12",
"formula_reduced": "Li2Fe(BO3)2",
"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-119550",
"created_at": "2022-09-04T14:38:51.334850Z",
"updated_at": "2022-09-04T14:38:51.334878Z",
"structure_string": "Li4 V2 C4 O12\n1.0\n4.975093 -0.043298 -1.524932\n-2.455224 5.610883 0.721330\n-0.077006 0.067218 8.691316\nLi V C O\n4 2 4 12\ndirect\n0.209997 0.466147 0.162464 Li\n0.798500 0.966208 0.337783 Li\n0.499620 0.045433 0.662341 Li\n0.588216 0.545606 0.837709 Li\n0.864096 0.506201 0.500225 V\n0.113826 0.005781 0.000207 V\n0.844337 0.604823 0.202396 C\n0.392146 0.104965 0.298143 C\n-0.004462 0.907098 0.702422 C\n0.042854 0.406891 0.798159 C\n0.784333 0.904694 0.755202 O\n0.965443 0.866035 0.554304 O\n0.246923 0.950932 0.809953 O\n0.187150 0.450692 0.691225 O\n0.551304 0.146433 0.446384 O\n0.492486 0.061280 0.191127 O\n0.129921 0.106798 0.244665 O\n0.855103 0.645882 0.054238 O\n0.051978 0.561078 0.309863 O\n0.160216 0.365281 0.946424 O\n0.635609 0.607140 0.255291 O\n0.778800 0.405060 0.744565 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Li4 V2 C4 O12",
"formula_reduced": "Li2V(CO3)2",
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"spacegroup": 43
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{
"id": "jvasp-119334",
"created_at": "2022-09-04T14:38:50.830319Z",
"updated_at": "2022-09-04T14:38:50.830338Z",
"structure_string": "Li4 Mn4 O2 F12\n1.0\n5.058270 -0.069523 -0.943272\n1.219624 4.909512 0.943318\n-0.021264 0.027361 10.880660\nLi Mn O F\n4 4 2 12\ndirect\n0.432597 0.910907 0.709393 Li\n0.089095 0.567406 0.209393 Li\n0.109479 0.484754 0.801882 Li\n0.515247 0.890518 0.301884 Li\n0.085655 0.587844 0.499582 Mn\n0.678542 0.420159 0.940283 Mn\n0.412154 0.914347 0.999583 Mn\n0.579838 0.321457 0.440284 Mn\n0.345453 0.648014 0.918559 O\n0.351986 0.654548 0.418559 O\n0.858824 0.554698 0.341402 F\n0.356518 0.251620 0.293848 F\n0.018835 0.191847 0.946389 F\n0.356915 0.180780 0.562844 F\n0.445301 0.141175 0.841402 F\n0.219165 0.666360 0.657734 F\n0.333639 0.780836 0.157734 F\n0.748377 0.643480 0.793847 F\n0.839419 0.404413 0.578086 F\n0.819221 0.643089 0.062844 F\n0.595587 0.160586 0.078086 F\n0.808152 -0.018836 0.446389 F\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Li4 Mn4 O2 F12",
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"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-34256",
"created_at": "2022-09-04T14:37:10.519621Z",
"updated_at": "2022-09-04T14:37:10.519647Z",
"structure_string": "Na2 Cu2 Te1 O6\n1.0\n5.270952 -0.004142 0.003565\n-2.015125 4.870479 0.003459\n-1.410041 -2.107642 5.412929\nNa Cu Te O\n2 2 1 6\ndirect\n0.815522 0.184484 0.499995 Na\n0.184480 0.815518 0.500007 Na\n0.335507 0.664475 0.000005 Cu\n0.664494 0.335526 -0.000004 Cu\n0.000000 0.000000 0.000000 Te\n0.756756 0.756761 0.161660 O\n0.025120 0.354094 0.218477 O\n0.243246 0.243240 0.838341 O\n0.354084 0.025104 0.218477 O\n0.974881 0.645908 0.781524 O\n0.645918 0.974898 0.781524 O\n",
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],
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"formula_full": "Na2 Cu2 Te1 O6",
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},
{
"id": "jvasp-10297",
"created_at": "2022-09-04T14:37:06.702955Z",
"updated_at": "2022-09-04T14:37:06.702974Z",
"structure_string": "K2 Zr1 B2 O6\n1.0\n4.839829 -0.028782 4.409628\n1.930016 4.438447 4.409628\n-0.044187 -0.028782 6.547276\nK Zr B O\n2 1 2 6\ndirect\n0.789768 0.789770 0.789768 K\n0.210232 0.210232 0.210232 K\n0.000000 0.000000 0.000000 Zr\n0.595106 0.595108 0.595107 B\n0.404893 0.404894 0.404893 B\n0.744739 0.295034 0.744740 O\n0.255260 0.255261 0.704967 O\n0.704967 0.255261 0.255261 O\n0.255261 0.704967 0.255260 O\n0.744739 0.744740 0.295033 O\n0.295033 0.744740 0.744739 O\n",
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{
"id": "jvasp-27213",
"created_at": "2022-09-04T14:37:10.915041Z",
"updated_at": "2022-09-04T14:37:10.915064Z",
"structure_string": "Ni4 Hg4 O2 F12\n1.0\n6.402519 -0.000000 3.696496\n2.134173 6.036352 3.696496\n-0.000000 -0.000000 7.392991\nNi Hg O F\n4 4 2 12\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n-0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500001 Hg\n0.500000 0.500000 0.000001 Hg\n-0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.375000 0.375000 0.375000 O\n0.625000 0.625000 0.625001 O\n0.928044 0.321956 0.321956 F\n0.678044 0.071956 0.071956 F\n0.678044 0.071956 0.678045 F\n0.071955 0.678044 0.071956 F\n0.321955 0.928044 0.321957 F\n0.321956 0.321956 0.928045 F\n0.928044 0.928044 0.321957 F\n0.928044 0.321956 0.928045 F\n0.071955 0.678044 0.678045 F\n0.321955 0.928044 0.928045 F\n0.678044 0.678044 0.071956 F\n0.071956 0.071956 0.678044 F\n",
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{
"id": "jvasp-11788",
"created_at": "2022-09-04T14:37:15.710020Z",
"updated_at": "2022-09-04T14:37:15.710055Z",
"structure_string": "K2 Mn1 Se2 O6\n1.0\n5.150449 -0.018690 4.734460\n2.067188 4.717437 4.734460\n-0.028709 -0.018690 6.995813\nK Mn Se O\n2 1 2 6\ndirect\n0.195072 0.195072 0.195071 K\n0.804929 0.804929 0.804928 K\n0.000000 0.000000 0.000000 Mn\n0.628456 0.628456 0.628455 Se\n0.371544 0.371544 0.371544 Se\n0.249660 0.249660 0.731301 O\n0.249660 0.731302 0.249659 O\n0.731302 0.249660 0.249660 O\n0.268699 0.750340 0.750339 O\n0.750340 0.750340 0.268698 O\n0.750340 0.268699 0.750340 O\n",
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{
"id": "jvasp-21439",
"created_at": "2022-09-04T14:37:05.755326Z",
"updated_at": "2022-09-04T14:37:05.755347Z",
"structure_string": "Cu4 Hg4 S2 F12\n1.0\n6.645107 -0.000000 3.836554\n2.215035 6.265067 3.836554\n-0.000000 -0.000000 7.673108\nCu Hg S F\n4 4 2 12\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.000000 0.500000 -0.000001 Cu\n0.500001 0.500000 0.499999 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.500001 0.500000 -0.000001 Hg\n0.625001 0.625000 0.624999 S\n0.375000 0.375000 0.374999 S\n0.318183 0.318183 0.931817 F\n0.681818 0.068183 0.068182 F\n0.931818 0.318183 0.318182 F\n0.318183 0.931818 0.318182 F\n0.068183 0.681818 0.068182 F\n0.931818 0.931818 0.318181 F\n0.931818 0.318183 0.931816 F\n0.068183 0.681818 0.681817 F\n0.318183 0.931818 0.931816 F\n0.681818 0.068183 0.681817 F\n0.681818 0.681818 0.068181 F\n0.068183 0.068183 0.681817 F\n",
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{
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"created_at": "2022-09-04T14:36:11.605945Z",
"updated_at": "2022-09-04T14:36:11.605971Z",
"structure_string": "In4 Ag4 Ge2 S12\n1.0\n6.857994 0.030294 2.075656\n3.017837 6.158381 2.075656\n0.024866 0.015583 12.339917\nIn Ag Ge S\n4 4 2 12\ndirect\n0.321279 0.514333 0.439833 In\n0.167850 0.301991 0.243755 In\n0.301992 0.167850 0.743755 In\n0.514335 0.321277 0.939834 In\n0.804865 0.988408 0.243741 Ag\n0.808712 0.385538 0.591185 Ag\n0.385539 0.808712 0.091185 Ag\n0.988410 0.804863 0.743741 Ag\n0.932524 0.407308 0.999121 Ge\n0.407310 0.932523 0.499121 Ge\n0.060178 0.517199 0.628654 S\n0.647468 0.165638 0.758625 S\n0.360731 0.829325 0.689641 S\n0.116401 0.602749 0.949969 S\n0.633417 0.608365 0.919758 S\n0.517199 0.060177 0.128654 S\n0.829325 0.360729 0.189641 S\n0.165639 0.647468 0.258624 S\n0.602749 0.116399 0.449969 S\n0.086815 0.097909 0.442921 S\n0.608366 0.633416 0.419758 S\n0.097910 0.086814 0.942921 S\n",
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],
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{
"id": "jvasp-9754",
"created_at": "2022-09-04T14:38:12.545389Z",
"updated_at": "2022-09-04T14:38:12.545424Z",
"structure_string": "Tl2 Sn1 As2 S6\n1.0\n3.377047 -5.849216 -0.000000\n3.377047 5.849216 0.000000\n0.000000 -0.000000 7.241297\nTl Sn As S\n2 1 2 6\ndirect\n0.666668 0.333333 0.611914 Tl\n0.333333 0.666668 0.388086 Tl\n0.000000 0.000000 0.000000 Sn\n0.333333 0.666668 0.928537 As\n0.666668 0.333333 0.071463 As\n0.664516 0.776588 0.769024 S\n0.223413 0.887929 0.769024 S\n0.112072 0.335485 0.769024 S\n0.335485 0.223413 0.230977 S\n0.776588 0.112072 0.230977 S\n0.887929 0.664516 0.230977 S\n",
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],
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"volume": 286.0757994404343,
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"formula_full": "Tl2 Sn1 As2 S6",
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}
]
}