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{
"id": "jvasp-11014",
"created_at": "2022-09-04T14:37:12.522099Z",
"updated_at": "2022-09-04T14:37:12.522125Z",
"structure_string": "Mn4 Zn2 O8\n1.0\n5.094328 -0.000000 -2.674587\n-1.404192 4.896981 -2.674587\n0.004585 0.006084 6.197649\nMn Zn O\n4 2 8\ndirect\n-0.000001 -0.000000 0.500000 Mn\n0.000000 0.500000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.374999 0.624999 0.749999 Zn\n0.625000 0.375000 0.249999 Zn\n0.754813 0.779348 0.509625 O\n0.769724 0.245186 0.990373 O\n0.220651 0.245186 0.990373 O\n0.245187 0.220651 0.490374 O\n0.245187 0.769724 0.490373 O\n0.230276 0.754813 0.009625 O\n0.754813 0.230275 0.509625 O\n0.779349 0.754813 0.009625 O\n",
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{
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"updated_at": "2022-09-04T14:37:08.220455Z",
"structure_string": "Cd4 Sn2 O8\n1.0\n5.784811 0.083612 3.241784\n2.007100 5.426101 3.241784\n-0.000000 -0.000000 6.483570\nCd Sn O\n4 2 8\ndirect\n0.111036 0.111036 0.138964 Cd\n0.500000 0.500000 -0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.888964 0.888964 0.861035 Cd\n0.500000 -0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.250317 0.250317 0.282228 O\n0.250317 0.250317 0.717138 O\n0.226183 0.705205 0.284306 O\n0.705205 0.226183 0.284306 O\n0.294795 0.773817 0.715693 O\n0.773817 0.294795 0.715693 O\n0.749683 0.749682 0.282861 O\n0.749683 0.749682 0.717771 O\n",
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"formula_full": "Cd4 Sn2 O8",
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{
"id": "jvasp-29794",
"created_at": "2022-09-04T14:37:14.196415Z",
"updated_at": "2022-09-04T14:37:14.196441Z",
"structure_string": "Al2 H6 O6\n1.0\n4.796775 0.076284 1.067026\n2.115550 4.349688 1.847419\n-0.376754 0.353489 5.139219\nAl H O\n2 6 6\ndirect\n0.671227 0.659884 0.000565 Al\n0.352032 0.301771 0.002513 Al\n0.624519 0.153022 0.577170 H\n0.390831 0.812554 0.414986 H\n-0.061062 0.292582 0.762473 H\n0.040558 0.522169 0.393557 H\n0.142812 0.859763 0.780881 H\n0.876820 0.079066 0.230366 H\n0.650524 0.069304 0.786135 O\n0.380086 0.896634 0.205619 O\n-0.011725 0.450836 0.772047 O\n0.032081 0.517322 0.206473 O\n0.360102 0.700669 0.776149 O\n0.665569 0.256908 0.217844 O\n",
"nsites": 14,
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"elements": [
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"density": 2.4495002248001936,
"density_atomic": 0.13237684011697493,
"volume": 105.75868095679641,
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"formula_full": "Al2 H6 O6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 1
},
{
"id": "jvasp-58025",
"created_at": "2022-09-04T14:37:32.132330Z",
"updated_at": "2022-09-04T14:37:32.132353Z",
"structure_string": "Mg2 Ti4 S8\n1.0\n6.471436 0.000000 -3.397587\n-1.783776 6.220744 -3.397587\n-0.298454 -0.396064 7.293446\nMg Ti S\n2 4 8\ndirect\n0.375000 0.625000 0.750000 Mg\n0.625000 0.375000 0.250000 Mg\n0.000000 0.000000 0.500001 Ti\n-0.000000 0.500000 -0.000001 Ti\n0.500001 0.000000 0.500001 Ti\n0.000000 0.000000 0.000000 Ti\n0.759088 0.777140 0.518177 S\n0.758966 0.240912 0.981824 S\n0.222860 0.240912 0.981824 S\n0.240912 0.222860 0.481823 S\n0.240912 0.758965 0.481823 S\n0.241034 0.759088 0.018176 S\n0.759089 0.241035 0.518178 S\n0.777140 0.759088 0.018176 S\n",
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"volume": 276.1966209240626,
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"formula_full": "Mg2 Ti4 S8",
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"spacegroup": 227
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{
"id": "jvasp-9961",
"created_at": "2022-09-04T14:37:14.202988Z",
"updated_at": "2022-09-04T14:37:14.203012Z",
"structure_string": "Ca2 V4 O8\n1.0\n3.033815 0.000000 0.000000\n-1.516908 4.847768 0.000000\n0.000000 -0.000000 10.036131\nCa V O\n2 4 8\ndirect\n0.383182 0.766363 0.750000 Ca\n0.616819 0.233637 0.250000 Ca\n0.870974 0.741947 0.068316 V\n0.129027 0.258054 0.931684 V\n0.870974 0.741947 0.431684 V\n0.129027 0.258054 0.568316 V\n0.232989 0.465979 0.393615 O\n0.767012 0.534022 0.606385 O\n0.767012 0.534022 0.893615 O\n0.232989 0.465979 0.106385 O\n0.934502 0.869004 0.250000 O\n0.065499 0.130997 0.750000 O\n0.500001 0.000000 0.000000 O\n0.500001 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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"volume": 147.60369972239414,
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"formula_full": "Ca2 V4 O8",
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"spacegroup": 63
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{
"id": "jvasp-9361",
"created_at": "2022-09-04T14:37:19.824173Z",
"updated_at": "2022-09-04T14:37:19.824205Z",
"structure_string": "Mg2 Cr4 S8\n1.0\n6.232339 -0.000079 3.598314\n2.077405 5.875946 3.598255\n0.000002 -0.000071 7.196625\nMg Cr S\n2 4 8\ndirect\n0.874991 0.875004 0.875011 Mg\n0.125014 0.124996 0.124992 Mg\n0.500002 0.500012 0.499982 Cr\n0.500000 0.499994 0.999999 Cr\n0.999999 0.499994 0.500009 Cr\n0.499999 1.000000 0.500005 Cr\n0.737211 0.737209 0.737199 S\n0.262786 0.262800 0.711618 S\n0.262786 0.711622 0.262798 S\n0.711624 0.262793 0.262790 S\n0.737202 0.288383 0.737188 S\n0.288377 0.737203 0.737208 S\n0.262787 0.262782 0.262813 S\n0.737228 0.737208 0.288379 S\n",
"nsites": 14,
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"elements": [
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"density": 3.2329719545972533,
"density_atomic": 0.05312105266705298,
"volume": 263.54899417652456,
"volume_molar": 11.336636714910366,
"formula_full": "Mg2 Cr4 S8",
"formula_reduced": "Mg(CrS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-13319",
"created_at": "2022-09-04T14:37:07.662665Z",
"updated_at": "2022-09-04T14:37:07.662699Z",
"structure_string": "Co4 Sn2 O8\n1.0\n6.155032 -0.082134 -0.109254\n3.006386 5.371481 -0.109254\n2.964601 1.711612 4.841172\nCo Sn O\n4 2 8\ndirect\n0.014324 0.014324 0.985676 Co\n0.235676 0.235676 0.264324 Co\n0.625000 0.625000 0.125001 Co\n0.625000 0.625000 0.625001 Co\n0.125000 0.625000 0.625000 Sn\n0.625000 0.125000 0.625000 Sn\n0.379879 0.379879 0.381369 O\n0.379880 0.379879 0.858872 O\n0.376028 0.847192 0.388391 O\n0.847192 0.376028 0.388391 O\n0.402808 0.873971 0.861611 O\n0.873971 0.402808 0.861611 O\n0.870120 0.870120 0.391129 O\n0.870120 0.870120 0.868631 O\n",
"nsites": 14,
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],
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"volume": 163.60768139774845,
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"spacegroup": 74
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{
"id": "jvasp-10105",
"created_at": "2022-09-04T14:37:56.479372Z",
"updated_at": "2022-09-04T14:37:56.479392Z",
"structure_string": "K3 Na1 P2 O6 F2\n1.0\n2.873224 -4.976570 0.000000\n2.873224 4.976570 -0.000000\n0.000000 0.000000 7.369548\nK Na P O F\n3 1 2 6 2\ndirect\n0.333332 0.666666 0.168517 K\n0.000000 0.000000 0.500000 K\n0.666666 0.333332 0.831483 K\n0.000000 0.000000 0.000000 Na\n0.666666 0.333332 0.255405 P\n0.333332 0.666666 0.744596 P\n0.370295 0.185147 0.206563 O\n0.814852 0.185147 0.206563 O\n0.185147 0.814852 0.793437 O\n0.629703 0.814852 0.793437 O\n0.185147 0.370295 0.793437 O\n0.814852 0.629703 0.206563 O\n0.666666 0.333332 0.480218 F\n0.333332 0.666666 0.519783 F\n",
"nsites": 14,
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],
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"density_atomic": 0.06642898022758723,
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"volume_molar": 9.06553245190278,
"formula_full": "K3 Na1 P2 O6 F2",
"formula_reduced": "K3NaP2(O3F)2",
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{
"id": "jvasp-58135",
"created_at": "2022-09-04T14:37:38.495155Z",
"updated_at": "2022-09-04T14:37:38.495188Z",
"structure_string": "Ba1 Ti4 Zn1 O8\n1.0\n2.703170 -4.682027 0.000000\n2.703170 4.682027 0.000000\n0.000000 -0.000000 7.446853\nBa Ti Zn O\n1 4 1 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.746223 Ti\n0.666667 0.333333 0.746223 Ti\n0.333333 0.666667 0.253776 Ti\n0.666667 0.333333 0.253776 Ti\n0.000000 0.000000 0.500000 Zn\n0.683182 -0.000000 0.674386 O\n-0.000000 0.683182 0.674386 O\n0.316819 0.316819 0.674386 O\n0.316819 -0.000000 0.325614 O\n0.683181 0.683181 0.325614 O\n-0.000000 0.316819 0.325614 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:37:56.333961Z",
"updated_at": "2022-09-04T14:37:56.333988Z",
"structure_string": "Na4 Mn2 Cl8\n1.0\n3.826929 0.000000 0.000000\n0.000000 6.900938 0.000000\n0.000000 -0.000000 11.827540\nNa Mn Cl\n4 2 8\ndirect\n0.500000 0.086612 0.679885 Na\n0.500000 0.913388 0.320115 Na\n0.500000 0.413388 0.179885 Na\n0.500000 0.586613 0.820114 Na\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.741023 0.544486 Cl\n0.500000 0.258977 0.455514 Cl\n0.000000 0.120727 0.197912 Cl\n0.000000 0.879274 0.802088 Cl\n0.000000 0.620727 0.302088 Cl\n0.000000 0.379273 0.697912 Cl\n0.500000 0.241023 0.955514 Cl\n0.500000 0.758977 0.044486 Cl\n",
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{
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"created_at": "2022-09-04T14:37:56.162455Z",
"updated_at": "2022-09-04T14:37:56.162472Z",
"structure_string": "Sn2 C4 S4 N4\n1.0\n4.759771 0.008281 -0.572490\n-0.438603 5.615151 -1.034724\n0.044410 0.034787 10.319198\nSn C S N\n2 4 4 4\ndirect\n0.817629 0.803915 0.255996 Sn\n0.182371 0.196086 0.744005 Sn\n0.795217 0.251334 0.002674 C\n0.204783 0.748666 0.997326 C\n0.809282 0.601760 0.626737 C\n0.190718 0.398240 0.373264 C\n0.615999 0.282494 0.127334 S\n0.736256 0.859393 0.593283 S\n0.263745 0.140607 0.406718 S\n0.384002 0.717506 0.872667 S\n0.147691 0.588779 0.349299 N\n0.916800 0.225155 0.908288 N\n0.083200 0.774845 0.091712 N\n0.852310 0.411221 0.650702 N\n",
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"formula_full": "Sn2 C4 S4 N4",
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},
{
"id": "jvasp-50045",
"created_at": "2022-09-04T14:37:37.739437Z",
"updated_at": "2022-09-04T14:37:37.739446Z",
"structure_string": "Ag4 Ge2 O8\n1.0\n-0.000000 6.015074 5.159679\n2.996419 0.000000 5.159679\n2.996419 6.015074 0.000000\nAg Ge O\n4 2 8\ndirect\n0.220440 0.220440 0.529560 Ag\n0.529560 0.529561 0.220440 Ag\n0.779560 0.779561 0.470440 Ag\n0.470439 0.470441 0.779560 Ag\n0.125000 0.125000 0.125000 Ge\n0.874999 0.875001 0.875000 Ge\n0.145783 0.325068 0.262223 O\n0.766923 0.262224 0.325067 O\n0.262223 0.766924 0.145783 O\n0.325067 0.145784 0.766923 O\n0.674932 0.854217 0.233076 O\n0.737776 0.233077 0.854216 O\n0.233076 0.737777 0.674932 O\n0.854216 0.674933 0.737776 O\n",
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}
]
}