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{
"id": "jvasp-54753",
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"structure_string": "H20 N4 O4\n1.0\n4.360141 0.000000 0.000000\n0.000000 5.642040 0.000000\n0.000000 0.000000 9.352001\nH N O\n20 4 4\ndirect\n0.953328 0.730425 0.480748 H\n0.242722 0.872664 0.907857 H\n0.917715 0.881056 0.129025 H\n0.540678 0.866641 0.132498 H\n0.241699 0.206298 0.169179 H\n0.046672 0.230425 0.019252 H\n0.582285 0.118944 0.629025 H\n0.959322 0.133359 0.632498 H\n0.258300 0.793702 0.669179 H\n0.453328 0.769575 0.519252 H\n0.257278 0.127336 0.407857 H\n0.040678 0.633359 0.867502 H\n0.741699 0.293702 0.830821 H\n0.459322 0.366641 0.367502 H\n0.757278 0.372664 0.592143 H\n0.082285 0.381056 0.370975 H\n0.758300 0.706298 0.330821 H\n0.417715 0.618944 0.870975 H\n0.742722 0.627336 0.092143 H\n0.546671 0.269575 0.980748 H\n0.736327 0.774027 0.157333 N\n0.763673 0.225973 0.657333 N\n0.236327 0.725973 0.842666 N\n0.263673 0.274027 0.342666 N\n0.267582 0.845690 0.563454 O\n0.767582 0.654310 0.436545 O\n0.732417 0.345690 0.936545 O\n0.232418 0.154310 0.063455 O\n",
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{
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"structure_string": "Li4 V6 Co2 O16\n1.0\n5.759242 0.001788 -0.000616\n2.878090 4.835392 -1.663302\n0.000783 0.000896 9.975496\nLi V Co O\n4 6 2 16\ndirect\n0.320100 0.359843 0.559975 Li\n0.820075 0.359838 0.059975 Li\n0.744943 0.510065 0.751678 Li\n0.244988 0.510065 0.251673 Li\n0.234117 0.001220 0.745051 V\n0.499310 0.001196 0.010414 V\n0.734123 0.001179 0.245050 V\n0.264752 0.001211 0.245136 V\n0.764784 0.001173 0.745133 V\n0.999311 0.001199 0.510414 V\n0.187178 0.625668 0.937614 Co\n0.687159 0.625669 0.437613 Co\n0.120766 0.223775 0.626403 O\n0.107609 0.784780 0.140907 O\n0.607622 0.784781 0.640907 O\n0.872765 0.784779 0.375738 O\n0.372768 0.784785 0.875736 O\n0.620761 0.223757 0.126403 O\n0.388122 0.223776 0.359061 O\n0.622118 0.755724 0.125955 O\n0.155455 0.223779 0.126421 O\n0.655472 0.223768 0.626424 O\n0.890257 0.219463 0.369912 O\n0.390273 0.219463 0.869912 O\n0.842442 0.784769 0.875742 O\n0.122153 0.755727 0.625955 O\n0.888132 0.223774 0.859061 O\n0.342430 0.784780 0.375741 O\n",
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{
"id": "jvasp-118987",
"created_at": "2022-09-04T14:38:47.449559Z",
"updated_at": "2022-09-04T14:38:47.449592Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n14.267422 -0.071523 1.523669\n14.000152 2.749578 1.523669\n0.047240 0.004475 5.723009\nLi Mn Co O\n8 2 4 14\ndirect\n0.428114 0.428118 0.786563 Li\n0.275349 0.275351 0.345750 Li\n0.150955 0.150959 0.936474 Li\n0.854437 0.854441 0.074786 Li\n0.713952 0.713957 0.644751 Li\n0.575504 0.575507 0.213976 Li\n0.001663 0.001664 0.498242 Li\n0.713550 0.713554 0.141592 Li\n0.000407 0.000407 -0.000790 Mn\n0.856506 0.856511 0.571420 Mn\n0.284071 0.284075 0.862038 Co\n0.144381 0.144383 0.425144 Co\n0.571637 0.571642 0.714255 Co\n0.428858 0.428861 0.286262 Co\n0.497699 0.497702 0.235357 O\n0.501432 0.501437 0.765207 O\n0.360818 0.360821 0.335939 O\n0.220049 0.220052 0.886629 O\n0.932084 0.932088 0.052647 O\n0.790186 0.790192 0.617939 O\n0.642496 0.642500 0.204268 O\n0.073999 0.074000 0.487903 O\n0.356182 0.356186 0.802554 O\n0.208216 0.208218 0.400440 O\n0.067524 0.067528 0.949635 O\n0.786081 0.786084 0.080199 O\n0.638148 0.638153 0.661507 O\n0.925651 0.925656 0.519323 O\n",
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{
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"structure_string": "Li4 Ni4 P4 O16\n1.0\n5.153806 -0.003352 -0.038404\n1.556284 7.321127 -0.440305\n-0.021774 -0.137452 8.024521\nLi Ni P O\n4 4 4 16\ndirect\n0.292979 0.185430 0.899278 Li\n0.310389 0.676477 0.576996 Li\n0.689611 0.323523 0.423004 Li\n0.707021 0.814571 0.100721 Li\n0.147181 0.943386 0.310694 Ni\n0.188060 0.458183 0.217285 Ni\n0.811940 0.541819 0.782715 Ni\n0.852819 0.056615 0.689306 Ni\n0.751642 0.718510 0.436027 P\n0.775265 0.212190 0.086013 P\n0.224736 0.787812 0.913987 P\n0.248359 0.281492 0.563973 P\n0.866997 0.648432 0.260191 O\n0.741131 0.554971 0.542511 O\n0.818019 0.036450 0.182417 O\n0.568673 0.361487 0.183150 O\n0.673884 0.173167 0.906576 O\n0.465909 0.825117 0.429550 O\n0.534091 0.174884 0.570449 O\n0.042562 0.279288 0.078919 O\n0.431328 0.638514 0.816849 O\n0.181981 0.963551 0.817582 O\n0.258869 0.445030 0.457489 O\n0.133003 0.351569 0.739808 O\n0.957437 0.720713 0.921081 O\n0.055050 0.163552 0.481738 O\n0.326116 0.826834 0.093424 O\n0.944950 0.836449 0.518262 O\n",
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{
"id": "jvasp-112578",
"created_at": "2022-09-04T14:38:42.343267Z",
"updated_at": "2022-09-04T14:38:42.343293Z",
"structure_string": "Nd4 Al18 Ir6\n1.0\n7.599487 -0.003808 0.000000\n-3.736980 6.617190 0.000000\n-0.000000 -0.000000 9.646376\nNd Al Ir\n4 18 6\ndirect\n0.995534 0.670547 0.250000 Nd\n0.004466 0.329453 0.750000 Nd\n0.670547 0.995534 0.250000 Nd\n0.329453 0.004466 0.750000 Nd\n0.454118 0.661041 0.750000 Al\n0.545882 0.338959 0.250000 Al\n0.661041 0.454118 0.750000 Al\n0.338959 0.545882 0.250000 Al\n0.334423 0.334423 0.949953 Al\n0.665577 0.665577 0.050047 Al\n0.665577 0.665577 0.449953 Al\n0.334423 0.334423 0.550047 Al\n0.335121 0.002612 0.072304 Al\n0.664879 0.997388 0.572304 Al\n0.002612 0.335121 0.427696 Al\n0.335121 0.002612 0.427696 Al\n0.997388 0.664879 0.572304 Al\n0.997388 0.664879 0.927696 Al\n0.002612 0.335121 0.072304 Al\n0.869088 0.869088 0.750000 Al\n0.130912 0.130912 0.250000 Al\n0.664879 0.997388 0.927696 Al\n0.000000 0.000000 0.000000 Ir\n0.670832 0.329168 -0.000000 Ir\n0.329168 0.670832 -0.000000 Ir\n0.329168 0.670832 0.500000 Ir\n0.670832 0.329168 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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{
"id": "jvasp-119105",
"created_at": "2022-09-04T14:38:34.655180Z",
"updated_at": "2022-09-04T14:38:34.655208Z",
"structure_string": "Er4 Al18 Pd6\n1.0\n7.626344 0.008253 0.000000\n-3.772946 6.627674 0.000000\n0.000000 -0.000000 9.449468\nEr Al Pd\n4 18 6\ndirect\n0.994440 0.669855 0.250000 Er\n0.005558 0.330144 0.750000 Er\n0.669854 0.994441 0.250000 Er\n0.330144 0.005558 0.750000 Er\n0.452657 0.662772 0.750000 Al\n0.547342 0.337227 0.250000 Al\n0.662772 0.452657 0.750000 Al\n0.337227 0.547342 0.250000 Al\n0.332915 0.332915 0.937816 Al\n0.667083 0.667084 0.062184 Al\n0.667083 0.667084 0.437816 Al\n0.332915 0.332915 0.562184 Al\n0.334838 0.999928 0.076867 Al\n0.665161 0.000071 0.576867 Al\n0.999928 0.334838 0.423133 Al\n0.334838 0.999928 0.423133 Al\n0.000070 0.665161 0.576867 Al\n0.000070 0.665161 0.923133 Al\n0.999928 0.334838 0.076867 Al\n0.871604 0.871604 0.750000 Al\n0.128395 0.128395 0.250000 Al\n0.665161 0.000071 0.923133 Al\n0.000000 0.000000 0.000000 Pd\n0.671639 0.328359 -0.000000 Pd\n0.328359 0.671640 -0.000000 Pd\n0.328359 0.671640 0.500000 Pd\n0.671639 0.328359 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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{
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"created_at": "2022-09-04T14:38:34.644401Z",
"updated_at": "2022-09-04T14:38:34.644414Z",
"structure_string": "Mn4 Sb8 S16\n1.0\n3.845986 0.000000 0.000000\n0.000000 11.475614 0.000000\n0.000000 0.000000 14.319899\nMn Sb S\n4 8 16\ndirect\n0.750001 0.683285 0.666398 Mn\n0.250000 0.816714 0.166398 Mn\n0.750001 0.183285 0.833602 Mn\n0.250000 0.316714 0.333602 Mn\n0.250000 0.458067 0.886876 Sb\n0.750001 0.541933 0.113124 Sb\n0.750001 0.041933 0.386876 Sb\n0.250000 0.958067 0.613124 Sb\n0.750001 0.358453 0.562515 Sb\n0.250000 0.141547 0.062515 Sb\n0.750001 0.858453 0.937485 Sb\n0.250000 0.641546 0.437485 Sb\n0.750001 0.578300 0.818541 S\n0.250000 0.224237 0.491061 S\n0.750001 0.775762 0.508939 S\n0.250000 0.921700 0.318541 S\n0.750001 0.078300 0.681459 S\n0.250000 0.421700 0.181459 S\n0.250000 0.303698 0.767613 S\n0.250000 0.044572 0.902391 S\n0.250000 0.803698 0.732387 S\n0.750001 0.196302 0.267613 S\n0.250000 0.544572 0.597609 S\n0.750001 0.955428 0.097609 S\n0.250000 0.724237 0.008939 S\n0.750001 0.275763 0.991061 S\n0.750001 0.696302 0.232387 S\n0.750001 0.455428 0.402391 S\n",
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{
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"structure_string": "Rb3 In1 I6 O18\n1.0\n6.701798 -0.038267 -2.161653\n-2.161238 6.715720 0.288720\n0.048456 0.059776 10.618279\nRb In I O\n3 1 6 18\ndirect\n0.000000 0.000000 0.000000 Rb\n0.839413 0.020269 0.603774 Rb\n0.160588 0.979732 0.396227 Rb\n0.500000 0.500000 0.000000 In\n0.595939 0.453854 0.367941 I\n0.441622 0.031782 0.808921 I\n0.404062 0.546146 0.632059 I\n0.961083 0.523352 0.808841 I\n0.038918 0.476649 0.191160 I\n0.558378 0.968218 0.191080 I\n0.714777 0.153331 0.811920 O\n0.335258 0.435337 0.389944 O\n0.664743 0.564663 0.610057 O\n0.465108 0.389876 0.185794 O\n0.534893 0.610125 0.814206 O\n0.306681 0.157208 0.671975 O\n0.693320 0.842792 0.328026 O\n0.285224 0.846669 0.188080 O\n0.042507 0.448288 0.675408 O\n0.572661 0.822867 0.051056 O\n0.077778 0.795987 0.812335 O\n0.922222 0.204014 0.187666 O\n0.405263 0.801848 0.595133 O\n0.957494 0.551712 0.324593 O\n0.162756 0.455104 0.951684 O\n0.837245 0.544896 0.048316 O\n0.427340 0.177133 0.948944 O\n0.594737 0.198152 0.404867 O\n",
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{
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"created_at": "2022-09-04T14:38:41.545070Z",
"updated_at": "2022-09-04T14:38:41.545097Z",
"structure_string": "Ba4 Er8 S16\n1.0\n4.005420 -0.000000 0.000000\n0.000000 12.216635 0.000000\n0.000000 0.000000 14.419763\nBa Er S\n4 8 16\ndirect\n0.250000 0.241878 0.337532 Ba\n0.250000 0.741878 0.162468 Ba\n0.750000 0.758121 0.662468 Ba\n0.750000 0.258122 0.837532 Ba\n0.750000 0.933520 0.891684 Er\n0.750000 0.433520 0.608316 Er\n0.250000 0.566480 0.391684 Er\n0.250000 0.066480 0.108316 Er\n0.750000 0.921252 0.398674 Er\n0.250000 0.578748 0.898674 Er\n0.250000 0.078748 0.601326 Er\n0.750000 0.421252 0.101326 Er\n0.250000 0.376595 0.976880 S\n0.250000 0.977148 0.282896 S\n0.250000 0.477149 0.217104 S\n0.750000 0.123405 0.476881 S\n0.750000 0.623405 0.023119 S\n0.250000 0.876594 0.523119 S\n0.750000 0.207118 0.160526 S\n0.250000 0.581460 0.576686 S\n0.250000 0.792881 0.839474 S\n0.250000 0.292882 0.660526 S\n0.750000 0.418540 0.423313 S\n0.750000 0.918540 0.076686 S\n0.750000 0.522851 0.782896 S\n0.250000 0.081460 0.923313 S\n0.750000 0.707118 0.339474 S\n0.750000 0.022851 0.717104 S\n",
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{
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"updated_at": "2022-09-04T14:38:46.692596Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.829967 -0.613908 -0.001018\n-1.098298 8.125462 -0.008680\n0.002094 0.011105 8.740499\nLi Fe P O\n4 4 4 16\ndirect\n0.940489 0.090812 0.633988 Li\n0.417548 0.483605 0.086495 Li\n0.940742 0.590721 0.866116 Li\n0.417249 0.983708 0.413582 Li\n0.591710 0.379515 0.489565 Fe\n0.047258 0.594785 0.497409 Fe\n0.047313 0.094782 0.002618 Fe\n0.591866 0.879345 0.010361 Fe\n0.051695 0.746864 0.163828 P\n0.558449 0.742190 0.675257 P\n0.051163 0.246784 0.336170 P\n0.558546 0.242175 0.824740 P\n0.151212 0.257735 0.167635 O\n0.720467 0.268623 0.670356 O\n0.727363 0.729185 0.152786 O\n0.236917 0.654095 0.700410 O\n0.726858 0.229263 0.347172 O\n0.236939 0.154294 0.799622 O\n0.602263 0.906242 0.586428 O\n0.219729 0.422887 0.408473 O\n0.602756 0.406056 0.913834 O\n0.138430 0.112526 0.431623 O\n0.220153 0.923038 0.091596 O\n0.679646 0.611116 0.581909 O\n0.720546 0.768372 0.829600 O\n0.679737 0.110809 0.917730 O\n0.139222 0.612758 0.068322 O\n0.151723 0.757717 0.332370 O\n",
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"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-120590",
"created_at": "2022-09-04T14:38:47.142012Z",
"updated_at": "2022-09-04T14:38:47.142022Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n8.975454 -0.017782 -2.244015\n0.547678 5.231879 -1.621397\n0.023403 -0.092352 6.353952\nLi V Si O\n4 4 4 16\ndirect\n0.140800 0.179716 0.373687 Li\n0.217165 0.683761 0.430604 Li\n0.782834 0.316238 0.569396 Li\n0.859202 0.820280 0.626313 Li\n0.208896 0.703690 0.927379 V\n0.424938 0.203020 0.158963 V\n0.575060 0.796982 0.841034 V\n0.791103 0.296312 0.072624 V\n0.906874 0.839357 0.175082 Si\n0.537616 0.676158 0.296795 Si\n0.462383 0.323843 0.703205 Si\n0.093125 0.160642 0.824918 Si\n0.920783 0.252639 0.855361 O\n0.790463 0.885138 0.941371 O\n0.554607 0.871832 0.157887 O\n0.616782 0.373894 0.225075 O\n0.615215 0.792583 0.556135 O\n0.638396 0.398736 0.779167 O\n0.361603 0.601266 0.220833 O\n0.094423 0.855226 0.670352 O\n0.383217 0.626109 0.774923 O\n0.445391 0.128169 0.842113 O\n0.209537 0.114862 0.058630 O\n0.079218 0.747363 0.144640 O\n0.905576 0.144775 0.329648 O\n0.151502 0.358831 0.726368 O\n0.384783 0.207419 0.443864 O\n0.848498 0.641171 0.273634 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-O-Si-V",
"density": 3.3484566477598072,
"density_atomic": 0.09412434643661677,
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"volume_molar": 6.398069137250587,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
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{
"id": "jvasp-54556",
"created_at": "2022-09-04T14:38:35.928142Z",
"updated_at": "2022-09-04T14:38:35.928169Z",
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"elements": [
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],
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"volume": 720.7841407711022,
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"formula_full": "K6 Mo4 Cl18",
"formula_reduced": "K3Mo2Cl9",
"formula_anonymous": "A2B3C9",
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"spacegroup": 176
}
]
}