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{
"id": "jvasp-99678",
"created_at": "2022-09-04T14:36:43.914964Z",
"updated_at": "2022-09-04T14:36:43.914988Z",
"structure_string": "K2 Rb1 In1 Br6\n1.0\n7.126804 0.000000 4.114662\n2.375601 6.719215 4.114662\n-0.000000 0.000000 8.229325\nK Rb In Br\n2 1 1 6\ndirect\n0.749999 0.750001 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.769844 0.230156 0.230155 Br\n0.230155 0.230155 0.769844 Br\n0.230155 0.769845 0.769844 Br\n0.230155 0.769845 0.230156 Br\n0.769844 0.230156 0.769844 Br\n0.769844 0.769845 0.230155 Br\n",
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{
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"structure_string": "H8 Pd1 N2 Cl6\n1.0\n4.879412 4.879412 0.000000\n-0.000000 4.879412 4.879412\n4.879412 -0.000000 4.879412\nH Pd N Cl\n8 1 2 6\ndirect\n0.933839 0.688720 0.688720 H\n0.311280 0.311280 0.311280 H\n0.311280 0.066161 0.311280 H\n0.311280 0.311280 0.066161 H\n0.000000 0.000000 0.000000 H\n0.688720 0.688720 0.688720 H\n0.688720 0.933839 0.688720 H\n0.688720 0.688720 0.933839 H\n0.066161 0.311280 0.311280 Pd\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.759335 0.759335 0.240665 Cl\n0.240665 0.759335 0.759335 Cl\n0.240665 0.240665 0.759335 Cl\n0.240665 0.759335 0.240665 Cl\n0.759335 0.240665 0.240665 Cl\n0.759335 0.240665 0.759335 Cl\n",
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{
"id": "jvasp-101930",
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"updated_at": "2022-09-04T14:36:57.629187Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.440735 -0.037821 1.678400\n1.331792 6.028754 1.676769\n-0.001991 0.000378 6.706179\nMg H C O\n2 4 6 8\ndirect\n0.976410 0.808150 0.434352 Mg\n0.976410 0.808150 0.934351 Mg\n0.265609 0.346202 0.471121 H\n0.265606 0.346203 0.971120 H\n0.687114 0.270063 0.384757 H\n0.687111 0.270063 0.884759 H\n0.476364 0.308134 0.838107 C\n0.476366 0.308133 0.338106 C\n0.454382 0.098589 0.781192 C\n0.498356 0.517685 0.665418 C\n0.498356 0.517684 0.165418 C\n0.454382 0.098589 0.281192 C\n0.245674 0.658281 0.156376 O\n0.760156 0.549499 0.049500 O\n0.760157 0.549499 0.549502 O\n0.192584 0.066816 0.312026 O\n0.192583 0.066817 0.812026 O\n0.707045 0.957955 0.216154 O\n0.707045 0.957957 0.716154 O\n0.245675 0.658281 0.656375 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Mg2 H4 C6 O8",
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"spacegroup": 5
},
{
"id": "jvasp-34355",
"created_at": "2022-09-04T14:37:18.719430Z",
"updated_at": "2022-09-04T14:37:18.719451Z",
"structure_string": "Ho6 Cu2 Sn2 S14\n1.0\n4.840937 -8.384749 0.000000\n4.840937 8.384750 0.000000\n0.000000 0.000000 6.228957\nHo Cu Sn S\n6 2 2 14\ndirect\n0.154359 0.794178 0.274532 Ho\n0.360182 0.154359 0.774532 Ho\n0.639818 0.845641 0.274532 Ho\n0.845641 0.205822 0.774532 Ho\n0.794178 0.639818 0.774532 Ho\n0.205822 0.360182 0.274532 Ho\n0.000000 0.000000 0.155483 Cu\n0.000000 0.000000 0.655483 Cu\n0.333333 0.666667 0.837941 Sn\n0.666667 0.333333 0.337941 Sn\n0.735316 0.881165 0.693596 S\n0.145849 0.264684 0.693596 S\n0.521202 0.441466 0.522336 S\n0.920266 0.478798 0.522336 S\n0.881165 0.145849 0.193596 S\n0.118836 0.854152 0.693596 S\n0.264684 0.118836 0.193596 S\n0.558534 0.079735 0.522336 S\n0.441467 0.920266 0.022336 S\n0.478798 0.558534 0.022336 S\n0.333333 0.666667 0.452183 S\n0.079735 0.521202 0.022336 S\n0.854152 0.735316 0.193596 S\n0.666667 0.333333 0.952183 S\n",
"nsites": 24,
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},
{
"id": "jvasp-10558",
"created_at": "2022-09-04T14:37:18.701505Z",
"updated_at": "2022-09-04T14:37:18.701528Z",
"structure_string": "Ba2 Sm4 Pt2 O10\n1.0\n6.712310 -0.000000 -0.000000\n-0.000000 6.712310 0.000000\n0.000000 0.000000 5.956778\nBa Sm Pt O\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.826515 0.673485 0.500000 Sm\n0.673485 0.173485 0.500000 Sm\n0.326515 0.826515 0.500000 Sm\n0.173485 0.326515 0.500000 Sm\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.639781 0.860219 0.743239 O\n0.139781 0.639781 0.743239 O\n0.639781 0.860219 0.256761 O\n0.360219 0.139781 0.256761 O\n0.500000 0.500000 0.500000 O\n0.139781 0.639781 0.256761 O\n0.000000 0.000000 0.500000 O\n0.860219 0.360219 0.743239 O\n0.860219 0.360219 0.256761 O\n0.360219 0.139781 0.743239 O\n",
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"elements": [
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],
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"density": 8.824521299205355,
"density_atomic": 0.06706826611718776,
"volume": 268.3832614451187,
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"formula_full": "Ba2 Sm4 Pt2 O10",
"formula_reduced": "BaSm2PtO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 127
},
{
"id": "jvasp-103157",
"created_at": "2022-09-04T14:37:08.926526Z",
"updated_at": "2022-09-04T14:37:08.926548Z",
"structure_string": "Rb2 Hg1 Rh1 F6\n1.0\n5.471783 -0.000000 3.159135\n1.823928 5.158846 3.159135\n0.000000 0.000000 6.318271\nRb Hg Rh F\n2 1 1 6\ndirect\n0.750000 0.750001 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Hg\n0.000000 0.000000 0.000000 Rh\n0.773702 0.226298 0.226297 F\n0.226298 0.226298 0.773702 F\n0.226298 0.773703 0.773701 F\n0.226298 0.773703 0.226297 F\n0.773702 0.226298 0.773701 F\n0.773702 0.773703 0.226297 F\n",
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],
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"volume": 178.35269616366023,
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"formula_full": "Rb2 Hg1 Rh1 F6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-49579",
"created_at": "2022-09-04T14:37:18.691248Z",
"updated_at": "2022-09-04T14:37:18.691278Z",
"structure_string": "Ca5 Sc2 Co2 O12\n1.0\n6.334864 -0.055341 -0.325572\n-0.333856 6.375307 -0.195580\n-0.050608 0.076874 6.386375\nCa Sc Co O\n5 2 2 12\ndirect\n0.112045 0.743000 0.378809 Ca\n0.387954 0.121190 0.757001 Ca\n0.624388 0.888721 0.246766 Ca\n0.875610 0.253234 0.611280 Ca\n0.249999 0.616519 0.883481 Ca\n0.250000 0.253629 0.246371 Sc\n0.749999 0.740464 0.759536 Sc\n0.496182 0.502599 0.497860 Co\n0.003817 0.002140 0.997401 Co\n0.453846 0.786041 0.588745 O\n0.394945 0.558148 0.219346 O\n0.205675 0.413448 0.539062 O\n0.574694 0.454132 0.780410 O\n0.717319 0.030591 0.901770 O\n0.046152 0.911255 0.713960 O\n0.294324 0.960938 0.086552 O\n0.925304 0.719591 0.045868 O\n0.105054 0.280654 0.941853 O\n0.968555 0.072774 0.288934 O\n0.531444 0.211067 0.427227 O\n0.782679 0.598231 0.469409 O\n",
"nsites": 21,
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],
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"formula_full": "Ca5 Sc2 Co2 O12",
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{
"id": "jvasp-21964",
"created_at": "2022-09-04T14:37:31.396672Z",
"updated_at": "2022-09-04T14:37:31.396693Z",
"structure_string": "Ba2 Dy1 Re1 O6\n1.0\n5.164606 0.000000 2.981786\n1.721535 4.869237 2.981786\n0.000000 0.000000 5.963573\nBa Dy Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750001 0.750000 Ba\n0.500001 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Re\n0.234787 0.765215 0.765214 O\n0.234787 0.765215 0.234786 O\n0.765215 0.234786 0.765214 O\n0.234786 0.234786 0.765214 O\n0.765215 0.234786 0.234786 O\n0.765215 0.765215 0.234786 O\n",
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{
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"created_at": "2022-09-04T14:37:07.251509Z",
"updated_at": "2022-09-04T14:37:07.251538Z",
"structure_string": "Li4 Mn2 Ni3 O10\n1.0\n5.027103 0.004413 0.055797\n-0.962576 4.946080 -0.040393\n-2.391293 -2.054540 6.783140\nLi Mn Ni O\n4 2 3 10\ndirect\n0.083748 0.769426 0.591203 Li\n0.697525 0.598619 0.223321 Li\n0.302474 0.401381 0.776680 Li\n0.916252 0.230573 0.408798 Li\n0.297318 0.897989 0.308797 Mn\n0.702681 0.102010 0.691204 Mn\n0.500000 -0.000000 0.000000 Ni\n0.896162 0.697611 0.897531 Ni\n0.103838 0.302389 0.102469 Ni\n0.712270 0.320428 0.948488 O\n0.466530 0.222158 0.225961 O\n0.899728 0.438409 0.668539 O\n0.100271 0.561591 0.331461 O\n0.927309 0.939620 0.150996 O\n0.287729 0.679572 0.051512 O\n0.683485 0.889798 0.449165 O\n0.316515 0.110202 0.550836 O\n0.533469 0.777842 0.774040 O\n0.072691 0.060380 0.849005 O\n",
"nsites": 19,
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{
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"created_at": "2022-09-04T14:37:18.607119Z",
"updated_at": "2022-09-04T14:37:18.607140Z",
"structure_string": "K1 Fe1 S2 O8\n1.0\n4.674889 -0.044976 0.380713\n1.943416 4.252028 0.380713\n0.066553 0.042306 7.725372\nK Fe S O\n1 1 2 8\ndirect\n-0.000001 0.000001 0.500000 K\n0.000000 0.000000 0.000000 Fe\n0.623383 0.623383 0.193967 S\n0.376617 0.376618 0.806032 S\n0.249885 0.726494 0.820359 O\n0.273508 0.750115 0.179640 O\n0.750115 0.273507 0.179640 O\n0.726492 0.249886 0.820359 O\n0.243377 0.243379 0.955942 O\n0.756623 0.756622 0.044057 O\n0.317191 0.317192 0.634837 O\n0.682809 0.682808 0.365162 O\n",
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"volume": 154.08546436140298,
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"formula_full": "K1 Fe1 S2 O8",
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"spacegroup": 12
},
{
"id": "jvasp-56452",
"created_at": "2022-09-04T14:37:31.237037Z",
"updated_at": "2022-09-04T14:37:31.237069Z",
"structure_string": "Sm6 Cu2 Ge2 Se14\n1.0\n5.242321 -9.079966 -0.000000\n5.242321 9.079966 0.000000\n0.000000 0.000000 6.106684\nSm Cu Ge Se\n6 2 2 14\ndirect\n0.356064 0.222890 0.754054 Sm\n0.222890 0.866826 0.254055 Sm\n0.133174 0.356064 0.254055 Sm\n0.866826 0.643936 0.754054 Sm\n0.643936 0.777110 0.254055 Sm\n0.777110 0.133174 0.754054 Sm\n0.000000 0.000000 0.715607 Cu\n0.000000 0.000000 0.215607 Cu\n0.333333 0.666667 0.837091 Ge\n0.666667 0.333333 0.337091 Ge\n0.666667 0.333333 0.951336 Se\n0.576333 0.482145 0.499719 Se\n0.260464 0.161524 0.229313 Se\n0.423666 0.517855 0.999719 Se\n0.739536 0.838476 0.729313 Se\n0.838476 0.098940 0.229313 Se\n0.161524 0.901060 0.729313 Se\n0.094188 0.576333 0.999719 Se\n0.482145 0.905812 0.999719 Se\n0.333333 0.666667 0.451337 Se\n0.098940 0.260464 0.729313 Se\n0.901060 0.739536 0.229313 Se\n0.905812 0.423666 0.499719 Se\n0.517855 0.094188 0.499719 Se\n",
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"formula_full": "Sm6 Cu2 Ge2 Se14",
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{
"id": "jvasp-10939",
"created_at": "2022-09-04T14:37:07.261614Z",
"updated_at": "2022-09-04T14:37:07.261642Z",
"structure_string": "Ca3 Mn2 Ga2 O10\n1.0\n5.342267 -0.027068 0.010486\n-0.075295 5.621336 0.007361\n-2.513770 -2.605527 6.944345\nCa Mn Ga O\n3 2 2 10\ndirect\n0.399431 0.875620 0.811208 Ca\n0.102038 0.566393 0.218457 Ca\n0.886335 0.428981 0.770354 Ca\n0.989277 -0.001589 0.012811 Mn\n0.493365 0.486180 0.009990 Mn\n0.296205 0.169408 0.494465 Ga\n0.780585 0.838693 0.489823 Ga\n0.198877 0.229948 0.957531 O\n0.228141 0.762853 0.024689 O\n0.083337 0.195537 0.267397 O\n0.810292 0.805188 0.725938 O\n0.142619 0.869590 0.504948 O\n0.320997 0.433710 0.720822 O\n0.713234 0.244940 0.957772 O\n0.637822 0.133237 0.491998 O\n0.583841 0.562901 0.272141 O\n0.748763 0.742636 0.031539 O\n",
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"formula_full": "Ca3 Mn2 Ga2 O10",
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}
]
}