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{
"id": "jvasp-44651",
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"structure_string": "Mn2 Fe2 P4 O16\n1.0\n0.000000 4.676939 0.036354\n5.647329 0.000000 0.000000\n0.000000 -0.195087 -9.623738\nMn Fe P O\n2 2 4 16\ndirect\n0.567275 0.250000 0.229846 Mn\n0.432725 0.750000 0.770155 Mn\n0.945526 0.250000 0.728145 Fe\n0.054474 0.750000 0.271856 Fe\n0.883362 0.750000 0.584212 P\n0.612822 0.750000 0.091640 P\n0.387177 0.250000 0.908360 P\n0.116638 0.250000 0.415789 P\n0.260646 0.465654 0.339867 O\n0.209659 0.750000 0.607899 O\n0.293886 0.750000 0.115156 O\n0.219682 0.040482 0.832255 O\n0.219682 0.459518 0.832255 O\n0.333794 0.250000 0.064250 O\n0.666206 0.750000 0.935751 O\n0.790341 0.250000 0.392102 O\n0.780318 0.959518 0.167746 O\n0.706114 0.250000 0.884844 O\n0.260646 0.034346 0.339867 O\n0.739353 0.534346 0.660133 O\n0.739353 0.965654 0.660133 O\n0.815510 0.750000 0.428469 O\n0.780318 0.540482 0.167746 O\n0.184490 0.250000 0.571532 O\n",
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{
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{
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"created_at": "2022-09-04T14:38:29.441036Z",
"updated_at": "2022-09-04T14:38:29.441060Z",
"structure_string": "Pd16 S7\n1.0\n7.387873 0.000000 -2.612007\n-3.693937 6.398085 -2.612007\n-0.000000 -0.000000 7.836023\nPd S\n16 7\ndirect\n0.752359 0.752359 0.337499 Pd\n0.247641 0.585141 -0.000000 Pd\n-0.000000 0.247641 0.585140 Pd\n0.337499 0.752359 0.752358 Pd\n0.752359 0.337500 0.752358 Pd\n0.247641 0.000000 0.585140 Pd\n0.000000 0.000000 0.232233 Pd\n-0.000000 0.232233 -0.000000 Pd\n0.232233 -0.000000 -0.000000 Pd\n0.767766 0.767767 0.767766 Pd\n0.585140 0.247641 -0.000000 Pd\n0.414859 0.414860 0.662500 Pd\n0.662500 0.414860 0.414859 Pd\n-0.000000 0.585141 0.247641 Pd\n0.585140 -0.000000 0.247641 Pd\n0.414859 0.662501 0.414859 Pd\n0.312084 0.312085 0.312084 S\n0.687915 -0.000000 -0.000000 S\n-0.000000 0.687916 -0.000000 S\n0.000000 0.000000 0.687915 S\n-0.000000 0.500000 0.500000 S\n0.500000 -0.000000 0.500000 S\n0.500000 0.500000 -0.000000 S\n",
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{
"id": "jvasp-25581",
"created_at": "2022-09-04T14:38:12.291792Z",
"updated_at": "2022-09-04T14:38:12.291824Z",
"structure_string": "Sr3 P6 N8 O6\n1.0\n3.666821 -6.351121 0.000000\n3.666821 6.351121 -0.000000\n-0.000000 -0.000000 6.056683\nSr P N O\n3 6 8 6\ndirect\n0.666667 0.333333 0.383360 Sr\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.616640 Sr\n0.824399 0.602180 0.888929 P\n0.602180 0.777780 0.111070 P\n0.397820 0.222220 0.888929 P\n0.175600 0.397820 0.111070 P\n0.777780 0.175600 0.888929 P\n0.222220 0.824399 0.111070 P\n0.027756 0.330311 0.893966 N\n0.666667 0.333333 0.918733 N\n0.333333 0.666667 0.081266 N\n0.302555 0.972244 0.893966 N\n0.697445 0.027756 0.106033 N\n0.669689 0.697445 0.893966 N\n0.330311 0.302555 0.106033 N\n0.972244 0.669689 0.106033 N\n0.927453 0.636423 0.660149 O\n0.072546 0.363577 0.339851 O\n0.363577 0.291031 0.660149 O\n0.291030 0.927453 0.339851 O\n0.708969 0.072546 0.660149 O\n0.636423 0.708969 0.339851 O\n",
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{
"id": "jvasp-26743",
"created_at": "2022-09-04T14:38:17.542905Z",
"updated_at": "2022-09-04T14:38:17.542926Z",
"structure_string": "Na2 Cd3 P4 O14\n1.0\n5.705605 0.013982 -0.018629\n2.649832 6.552346 0.005999\n1.010808 1.501231 7.711327\nNa Cd P O\n2 3 4 14\ndirect\n0.582722 0.008713 0.682921 Na\n0.417277 0.991287 0.317080 Na\n0.188820 0.536126 0.308573 Cd\n0.000000 0.000000 0.000000 Cd\n0.811180 0.463874 0.691428 Cd\n0.194985 0.737969 0.665286 P\n0.653560 0.671618 0.076238 P\n0.346439 0.328382 0.923762 P\n0.805014 0.262031 0.334715 P\n0.373274 0.760545 0.142346 O\n0.187288 0.238141 0.843671 O\n0.812711 0.761859 0.156329 O\n0.626725 0.239455 0.857654 O\n0.448238 0.738568 0.574088 O\n0.313602 0.301717 0.118414 O\n0.686397 0.698283 0.881587 O\n0.946127 0.342312 0.439315 O\n0.968769 0.058854 0.278716 O\n0.031230 0.941146 0.721285 O\n0.551761 0.261432 0.425913 O\n0.252872 0.574486 0.850557 O\n0.053872 0.657688 0.560685 O\n0.747127 0.425514 0.149443 O\n",
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{
"id": "jvasp-57387",
"created_at": "2022-09-04T14:38:18.322379Z",
"updated_at": "2022-09-04T14:38:18.322397Z",
"structure_string": "Ba3 Nb1 Fe3 Si2 O14\n1.0\n4.324141 -7.489631 -0.000000\n4.324141 7.489631 0.000000\n0.000000 -0.000000 5.281363\nBa Nb Fe Si O\n3 1 3 2 14\ndirect\n0.432167 0.432167 0.000000 Ba\n-0.000000 0.567833 0.000000 Ba\n0.567833 -0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Nb\n0.254503 -0.000000 0.500000 Fe\n0.745497 0.745497 0.500000 Fe\n-0.000000 0.254503 0.500000 Fe\n0.666667 0.333333 0.522939 Si\n0.333333 0.666667 0.477060 Si\n0.823218 0.298508 0.649332 O\n0.475291 0.176781 0.649332 O\n0.666667 0.333333 0.217626 O\n0.781628 0.894671 0.775175 O\n0.894671 0.781628 0.224824 O\n0.524709 0.701492 0.350667 O\n0.701492 0.524709 0.649332 O\n0.333333 0.666667 0.782373 O\n0.218371 0.113043 0.224824 O\n0.113043 0.218371 0.775175 O\n0.176781 0.475291 0.350667 O\n0.298508 0.823218 0.350667 O\n0.105329 0.886957 0.775175 O\n0.886957 0.105329 0.224824 O\n",
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{
"id": "jvasp-34425",
"created_at": "2022-09-04T14:38:29.016792Z",
"updated_at": "2022-09-04T14:38:29.016815Z",
"structure_string": "Ba6 Ru2 Pt1 Cl2 O12\n1.0\n2.926188 -5.068307 -0.000000\n2.926188 5.068307 0.000000\n-0.000000 -0.000000 15.241614\nBa Ru Pt Cl O\n6 2 1 2 12\ndirect\n0.666667 0.333333 0.784769 Ba\n0.333333 0.666667 0.919153 Ba\n0.666667 0.333333 0.366453 Ba\n0.666667 0.333333 0.080847 Ba\n0.333333 0.666667 0.633547 Ba\n0.333333 0.666667 0.215230 Ba\n0.000000 0.000000 0.181667 Ru\n0.000000 0.000000 0.818333 Ru\n0.000000 0.000000 0.000000 Pt\n0.666667 0.333333 0.577354 Cl\n0.333333 0.666667 0.422646 Cl\n0.838769 0.677537 0.243129 O\n0.152420 0.847580 0.086906 O\n0.847580 0.152420 0.913094 O\n0.161231 0.838769 0.756871 O\n0.322464 0.161231 0.243129 O\n0.304840 0.152421 0.913094 O\n0.677537 0.838769 0.756871 O\n0.161231 0.322464 0.756871 O\n0.695160 0.847580 0.086906 O\n0.847580 0.695160 0.913094 O\n0.838769 0.161231 0.243129 O\n0.152421 0.304840 0.086906 O\n",
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{
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"structure_string": "Zn3 Ga1 B6 P1 O12\n1.0\n6.628302 0.000000 0.000000\n-2.209435 6.282905 0.000000\n-2.209435 -3.141453 5.441155\nZn Ga B P O\n3 1 6 1 12\ndirect\n0.000049 0.000001 0.665286 Zn\n0.000048 0.665285 -0.000000 Zn\n0.334764 0.334714 0.334715 Zn\n0.654529 -0.000000 -0.000000 Ga\n0.750351 0.247878 0.501676 B\n0.248676 0.746202 0.498325 B\n0.502473 0.752122 0.253798 B\n0.248676 0.498325 0.746203 B\n0.502474 0.253798 0.752123 B\n0.750351 0.501675 0.247878 B\n0.993740 -0.000000 -0.000000 P\n-0.000024 0.431474 0.713165 O\n0.720456 0.427072 -0.000000 O\n0.706950 0.275920 0.275920 O\n0.568501 0.568526 0.281691 O\n0.568501 0.281691 0.568526 O\n0.431030 0.724080 -0.000000 O\n0.286810 0.718309 0.286835 O\n0.293384 0.572928 0.572928 O\n0.431030 0.000001 0.724081 O\n-0.000025 0.713165 0.431474 O\n0.720457 0.000000 0.427073 O\n0.286811 0.286836 0.718310 O\n",
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{
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"created_at": "2022-09-04T14:35:58.539410Z",
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"structure_string": "Nd3 Al3 Si3 N2 O12\n1.0\n8.123489 0.000000 0.000000\n-4.061744 6.832431 -0.072114\n0.000000 -0.037275 4.922671\nNd Al Si N O\n3 3 3 2 12\ndirect\n0.988293 0.408704 0.005463 Nd\n0.579590 0.591297 0.994537 Nd\n0.416388 0.000000 0.000000 Nd\n0.013429 0.777748 0.525401 Al\n0.002408 0.000000 0.000000 Al\n0.235682 0.222253 0.474599 Al\n0.333809 0.662478 0.541512 Si\n0.671332 0.337523 0.458488 Si\n0.738879 0.000000 0.500000 Si\n0.540443 0.839615 0.685207 N\n0.700828 0.160385 0.314794 N\n0.658222 0.335915 0.791930 O\n0.870476 0.764892 0.803736 O\n0.787728 0.878227 0.264688 O\n0.473317 0.316984 0.321702 O\n0.208451 0.066690 0.748582 O\n0.141761 0.933310 0.251418 O\n0.322307 0.664086 0.208070 O\n0.105584 0.235108 0.196264 O\n0.156334 0.683017 0.678298 O\n0.846397 0.547546 0.336319 O\n0.298850 0.452454 0.663682 O\n0.909501 0.121774 0.735313 O\n",
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"formula_full": "Nd3 Al3 Si3 N2 O12",
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{
"id": "jvasp-61703",
"created_at": "2022-09-04T14:35:50.643442Z",
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"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335712 4.335713 4.469798\n4.335712 -4.335713 4.469798\n4.335713 4.335712 -4.469798\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.985182 0.028049 0.650940 Na\n0.377108 0.334241 0.349059 Na\n0.971951 0.622892 0.957134 Na\n0.665759 0.014818 0.042866 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.749680 0.509571 0.267977 Si\n0.241594 0.481702 0.732022 Si\n0.518297 0.250320 0.759891 Si\n0.490429 0.758406 0.240109 Si\n0.000000 0.000000 0.000000 Cl\n0.410750 0.693817 0.982185 O\n0.571434 0.589250 0.283067 O\n0.690292 0.996926 0.389168 O\n0.698877 0.309709 0.306634 O\n0.003074 0.392242 0.693365 O\n0.990084 0.717176 0.433470 O\n0.283706 0.556613 0.566529 O\n0.282824 0.716294 0.272907 O\n0.443387 0.009916 0.727093 O\n0.306183 0.288367 0.716933 O\n0.711633 0.428566 0.017815 O\n0.607758 0.301123 0.610831 O\n",
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{
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"created_at": "2022-09-04T14:35:50.415145Z",
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"structure_string": "Ni5 Se4 Br2 O12\n1.0\n6.244640 0.013676 1.748055\n0.326397 7.019223 2.869615\n0.081391 -0.059226 7.680023\nNi Se Br O\n5 4 2 12\ndirect\n0.368908 0.309802 0.582269 Ni\n0.822906 0.873900 0.648106 Ni\n0.500000 0.000000 0.000000 Ni\n0.631092 0.690198 0.417731 Ni\n0.177094 0.126100 0.351894 Ni\n0.840752 0.307886 0.691248 Se\n0.159248 0.692113 0.308752 Se\n0.290331 0.833703 0.773866 Se\n0.709670 0.166297 0.226134 Se\n0.705313 0.659012 0.020011 Br\n0.294688 0.340988 0.979989 Br\n0.338412 0.595518 0.456785 O\n0.230645 0.927911 0.211719 O\n0.662560 0.953611 0.207738 O\n0.769355 0.072088 0.788281 O\n0.918890 0.696862 0.481368 O\n0.081111 0.303138 0.518632 O\n0.457310 0.202925 0.367999 O\n0.337440 0.046389 0.792262 O\n0.861481 0.094450 0.394850 O\n0.542690 0.797075 0.632000 O\n0.661588 0.404481 0.543215 O\n0.138519 0.905550 0.605150 O\n",
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"density": 4.740947144759112,
"density_atomic": 0.0683237587064112,
"volume": 336.63253362320916,
"volume_molar": 8.814123921193037,
"formula_full": "Ni5 Se4 Br2 O12",
"formula_reduced": "Ni5Se4(BrO6)2",
"formula_anonymous": "A2B4C5D12",
"energy_above_hull": 2.154684594637681,
"spacegroup": 2
},
{
"id": "jvasp-62434",
"created_at": "2022-09-04T14:35:58.577582Z",
"updated_at": "2022-09-04T14:35:58.577607Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335809 4.335810 4.469804\n4.335809 -4.335810 4.469804\n4.335810 4.335809 -4.469804\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.985175 0.028024 0.650905 Na\n0.377119 0.334270 0.349095 Na\n0.971975 0.622880 0.957151 Na\n0.665729 0.014824 0.042849 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.749684 0.509564 0.267965 Si\n0.241600 0.481719 0.732035 Si\n0.518281 0.250316 0.759881 Si\n0.490435 0.758400 0.240119 Si\n0.000000 0.000000 0.000000 Cl\n0.410749 0.693816 0.982198 O\n0.571448 0.589250 0.283066 O\n0.690295 0.996920 0.389168 O\n0.698872 0.309704 0.306625 O\n0.003080 0.392247 0.693375 O\n0.990084 0.717170 0.433443 O\n0.283726 0.556641 0.566557 O\n0.282829 0.716273 0.272914 O\n0.443359 0.009916 0.727086 O\n0.306184 0.288382 0.716934 O\n0.711617 0.428551 0.017802 O\n0.607753 0.301127 0.610832 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Na",
"Be",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Be-Cl-Na-O-Si",
"density": 2.3108156886877125,
"density_atomic": 0.06842880876018505,
"volume": 336.11574447548224,
"volume_molar": 8.800592716884985,
"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
"formula_anonymous": "ABCD4E4F12",
"energy_above_hull": 2.2185215377173915,
"spacegroup": 82
}
]
}