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{
"id": "jvasp-12892",
"created_at": "2022-09-04T14:37:53.986761Z",
"updated_at": "2022-09-04T14:37:53.986787Z",
"structure_string": "K4 Cu4 S4\n1.0\n5.346375 0.000000 0.000000\n0.000000 6.149025 0.000000\n0.000000 0.000000 10.616790\nK Cu S\n4 4 4\ndirect\n0.248758 0.524257 0.154938 K\n0.748759 0.024256 0.345062 K\n0.248758 0.975745 0.654938 K\n0.748759 0.475744 0.845062 K\n0.998584 0.000026 -0.000015 Cu\n0.998584 0.499974 0.499985 Cu\n0.498583 0.500027 0.500015 Cu\n0.498583 -0.000026 0.000015 Cu\n0.248658 0.229701 0.910044 S\n0.248658 0.270299 0.410044 S\n0.748659 0.770300 0.089957 S\n0.748659 0.729701 0.589957 S\n",
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{
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"structure_string": "Na2 V2 Si2 C2 O14\n1.0\n0.000000 5.385802 -0.202287\n6.401461 0.000000 0.000000\n0.000000 -0.174690 -8.485385\nNa V Si C O\n2 2 2 2 14\ndirect\n0.851357 0.518100 0.164283 Na\n0.148642 0.018100 0.835718 Na\n0.228023 0.234099 0.337711 V\n0.771976 0.734099 0.662289 V\n0.276453 0.738682 0.433795 Si\n0.723547 0.238682 0.566206 Si\n0.380975 0.258216 0.063095 C\n0.619024 0.758216 0.936906 C\n0.475651 0.769874 0.813742 O\n0.768518 0.454548 0.666737 O\n0.786409 0.038039 0.672142 O\n0.086450 0.749323 0.588179 O\n0.435662 0.244302 0.501805 O\n0.564338 0.744302 0.498196 O\n0.524348 0.269874 0.186259 O\n0.213590 0.538039 0.327859 O\n0.231482 0.954548 0.333264 O\n0.857366 0.739076 0.888298 O\n0.142634 0.239076 0.111703 O\n0.554117 0.757889 0.076907 O\n0.913550 0.249323 0.411822 O\n0.445882 0.257889 0.923094 O\n",
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"elements": [
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],
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"formula_full": "Na2 V2 Si2 C2 O14",
"formula_reduced": "NaVSiCO7",
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{
"id": "jvasp-40213",
"created_at": "2022-09-04T14:37:52.856220Z",
"updated_at": "2022-09-04T14:37:52.856234Z",
"structure_string": "Ca2 Sn1 S4\n1.0\n4.157724 -4.157724 -0.000000\n4.157724 4.157724 0.000000\n-4.157724 0.000000 6.128093\nCa Sn S\n2 1 4\ndirect\n0.250000 0.749999 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.749999 0.250000 0.500000 Sn\n0.380872 0.916536 0.253296 S\n0.872423 0.336758 0.253296 S\n0.663241 0.619128 0.746704 S\n0.083463 0.127576 0.746704 S\n",
"nsites": 7,
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"elements": [
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],
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"density": 2.563878879076698,
"density_atomic": 0.03303934158308618,
"volume": 211.86862887072505,
"volume_molar": 18.227181509824373,
"formula_full": "Ca2 Sn1 S4",
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"spacegroup": 82
},
{
"id": "jvasp-117761",
"created_at": "2022-09-04T14:38:28.333479Z",
"updated_at": "2022-09-04T14:38:28.333501Z",
"structure_string": "Rb1 Ca1 Br1\n1.0\n6.191526 -0.000000 0.000000\n-3.095763 5.362019 0.000000\n0.000000 -0.000000 4.007685\nRb Ca Br\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Rb\n0.333334 0.666666 0.000000 Ca\n0.000000 0.000000 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"Br"
],
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"density": 2.564101375525255,
"density_atomic": 0.022547667719791768,
"volume": 133.0514551341679,
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"formula_full": "Rb1 Ca1 Br1",
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"formula_anonymous": "ABC",
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"spacegroup": 187
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{
"id": "jvasp-106904",
"created_at": "2022-09-04T14:38:49.043615Z",
"updated_at": "2022-09-04T14:38:49.043637Z",
"structure_string": "K2 Na1 Eu1 Cl6\n1.0\n6.519494 -0.000000 3.764032\n2.173165 6.146638 3.764032\n-0.000000 -0.000000 7.528063\nK Na Eu Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Eu\n0.749003 0.250996 0.250996 Cl\n0.250996 0.250996 0.749004 Cl\n0.250995 0.749004 0.749004 Cl\n0.250995 0.749004 0.250996 Cl\n0.749003 0.250996 0.749004 Cl\n0.749003 0.749004 0.250996 Cl\n",
"nsites": 10,
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"spacegroup": 225
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{
"id": "jvasp-33593",
"created_at": "2022-09-04T14:38:05.308941Z",
"updated_at": "2022-09-04T14:38:05.308951Z",
"structure_string": "Mo2 Pd2 H24 N8 O8\n1.0\n-3.732566 3.732770 7.773051\n3.732566 -3.732273 7.772812\n3.732566 3.732273 -7.772812\nMo Pd H N O\n2 2 24 8 8\ndirect\n0.875001 0.124999 0.750002 Mo\n0.124999 0.875002 0.249998 Mo\n0.375000 0.625001 0.750000 Pd\n0.625000 0.374999 0.250000 Pd\n0.014126 0.708348 0.528781 H\n0.679568 0.708347 0.194224 H\n0.708347 0.014119 0.028777 H\n0.485347 0.014122 0.805778 H\n0.679568 0.485345 0.971221 H\n0.708347 0.679569 0.694227 H\n0.485347 0.679569 0.471224 H\n0.985874 0.291653 0.471220 H\n0.320432 0.291653 0.805777 H\n0.291653 0.985881 0.971223 H\n0.014126 0.485346 0.305779 H\n0.985874 0.514655 0.694221 H\n0.514653 0.985878 0.194223 H\n0.309483 0.249644 0.440166 H\n0.249646 0.309480 0.940168 H\n0.869317 0.309478 0.559838 H\n0.309483 0.869317 0.059841 H\n0.750354 0.690521 0.059832 H\n0.690517 0.750357 0.559835 H\n0.130683 0.690522 0.440162 H\n0.690517 0.130683 0.940160 H\n0.514653 0.320431 0.528776 H\n0.291653 0.320432 0.305774 H\n0.320432 0.514656 0.028780 H\n0.651535 0.625605 0.025932 N\n0.099671 0.625604 0.474068 N\n0.625602 0.099669 0.974065 N\n0.625602 0.651536 0.525933 N\n0.348465 0.374396 0.974069 N\n0.900329 0.374397 0.525932 N\n0.374398 0.348464 0.474067 N\n0.374398 0.900331 0.025936 N\n0.255362 0.809496 0.445868 O\n0.190503 0.136368 0.445862 O\n0.136360 0.190503 0.945858 O\n0.744638 0.190505 0.554133 O\n0.190504 0.744642 0.054136 O\n0.809496 0.863632 0.554139 O\n0.863640 0.809498 0.054143 O\n0.809496 0.255359 0.945864 O\n",
"nsites": 44,
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"elements": [
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],
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"density_atomic": 0.10157761963830658,
"volume": 433.1662836427295,
"volume_molar": 5.9286098467786426,
"formula_full": "Mo2 Pd2 H24 N8 O8",
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{
"id": "jvasp-8802",
"created_at": "2022-09-04T14:37:02.790005Z",
"updated_at": "2022-09-04T14:37:02.790032Z",
"structure_string": "H4 I1 N1\n1.0\n4.951759 0.000000 0.000000\n2.475879 4.457464 -0.075326\n2.475879 1.414804 4.227648\nH I N\n4 1 1\ndirect\n0.132015 0.838877 0.161122 H\n0.132014 0.161122 0.838878 H\n0.772016 0.119208 0.119208 H\n0.010433 0.880791 0.880792 H\n0.494233 0.499999 0.500000 I\n0.008292 -0.000000 -0.000000 N\n",
"nsites": 6,
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"elements": [
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"I",
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],
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{
"id": "jvasp-38210",
"created_at": "2022-09-04T14:37:44.070479Z",
"updated_at": "2022-09-04T14:37:44.070507Z",
"structure_string": "Rb3 Pr1\n1.0\n0.000000 5.047764 5.047764\n5.047764 0.000000 5.047764\n5.047764 5.047764 0.000000\nRb Pr\n3 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Rb\n0.749998 0.749998 0.749998 Pr\n",
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"elements": [
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{
"id": "jvasp-87318",
"created_at": "2022-09-04T14:36:22.166582Z",
"updated_at": "2022-09-04T14:36:22.166607Z",
"structure_string": "Al4 Si4 H8 O18\n1.0\n2.580456 4.512532 -0.300760\n-2.580456 4.512532 0.300760\n0.001132 0.000000 14.352681\nAl Si H O\n4 4 8 18\ndirect\n0.662349 0.831011 0.731485 Al\n0.168989 0.337650 0.231485 Al\n0.003032 0.160504 0.730133 Al\n0.839495 0.996968 0.230133 Al\n0.611311 0.585574 0.536941 Si\n0.414426 0.388688 0.036941 Si\n0.927538 0.926907 0.536026 Si\n0.073093 0.072461 0.036026 Si\n0.858731 0.304572 0.358662 H\n0.695427 0.141269 0.858662 H\n0.244700 0.632785 0.359002 H\n0.367215 0.755300 0.859002 H\n0.555224 0.953038 0.360570 H\n0.046962 0.444776 0.860570 H\n0.670692 0.691796 0.154668 H\n0.308204 0.329307 0.654668 H\n0.142968 0.646091 0.298441 O\n0.353909 0.857032 0.798441 O\n0.523845 0.031245 0.294859 O\n0.968754 0.476155 0.794859 O\n0.858922 0.691169 0.154481 O\n0.308830 0.141077 0.654481 O\n0.089876 0.073485 0.149068 O\n0.926514 0.910123 0.649068 O\n0.715312 0.808126 0.488778 O\n0.686964 0.530113 0.649690 O\n0.277747 0.741166 0.000861 O\n0.258833 0.722253 0.500861 O\n0.729164 0.209076 0.988456 O\n0.790923 0.270836 0.488456 O\n0.191874 0.284688 0.988778 O\n0.739180 0.091703 0.794750 O\n0.469886 0.313035 0.149690 O\n0.908297 0.260820 0.294750 O\n",
"nsites": 34,
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"elements": [
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"formula_full": "Al4 Si4 H8 O18",
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{
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"created_at": "2022-09-04T14:38:41.157234Z",
"updated_at": "2022-09-04T14:38:41.157266Z",
"structure_string": "Ba1 Cl2\n1.0\n5.364572 0.000000 -1.102314\n0.000000 5.188088 0.000000\n-1.700926 0.000000 5.192828\nBa Cl\n1 2\ndirect\n0.466663 0.000000 0.133331 Ba\n-0.200298 0.000000 -0.199907 Cl\n0.133635 0.000000 0.466576 Cl\n",
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{
"id": "jvasp-54505",
"created_at": "2022-09-04T14:38:36.700423Z",
"updated_at": "2022-09-04T14:38:36.700438Z",
"structure_string": "Ru2 C8 O8\n1.0\n-5.780118 0.000119 -0.004690\n-0.001474 -6.823728 0.010544\n2.891865 3.395906 6.991953\nRu C O\n2 8 8\ndirect\n-0.001243 0.000370 -0.001104 Ru\n0.498755 0.000246 0.998892 Ru\n0.872298 0.995825 0.746249 C\n0.125287 0.004933 0.251546 C\n0.938794 0.683756 0.879396 C\n0.372368 0.753906 0.746363 C\n0.058620 0.316983 0.118400 C\n0.558739 0.802409 0.118602 C\n0.625231 0.246568 0.251423 C\n0.438663 0.198090 0.879187 C\n0.200144 0.007315 0.401095 O\n0.297649 0.607710 0.596944 O\n0.402733 0.315317 0.807694 O\n0.902936 0.495602 0.808045 O\n0.594588 0.685196 0.190111 O\n0.797520 0.993476 0.596713 O\n0.094393 0.505139 0.189760 O\n0.700051 0.392747 0.400852 O\n",
"nsites": 18,
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"elements": [
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"density": 2.5653500518881933,
"density_atomic": 0.06524322231498103,
"volume": 275.8907264435784,
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"formula_full": "Ru2 C8 O8",
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{
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"created_at": "2022-09-04T14:38:33.150751Z",
"updated_at": "2022-09-04T14:38:33.150767Z",
"structure_string": "Ca1 Si2\n1.0\n2.057943 -3.564463 -0.000000\n2.057943 3.564463 0.000000\n0.000000 0.000000 4.246217\nCa Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333332 0.666666 0.500000 Si\n0.666666 0.333332 0.500000 Si\n",
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}
]
}