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"results": [
{
"id": "jvasp-58137",
"created_at": "2022-09-04T14:37:34.599686Z",
"updated_at": "2022-09-04T14:37:34.599726Z",
"structure_string": "Ba1 Mg1 Sb4 O8\n1.0\n3.045571 -5.275083 0.000000\n3.045571 5.275083 0.000000\n-0.000000 -0.000000 7.158947\nBa Mg Sb O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.716193 Sb\n0.666667 0.333333 0.716193 Sb\n0.333333 0.666667 0.283808 Sb\n0.666667 0.333333 0.283808 Sb\n0.283206 0.283206 0.697762 O\n0.716793 0.000000 0.697762 O\n0.000000 0.716793 0.697762 O\n0.716793 0.716793 0.302238 O\n0.000000 0.283206 0.302238 O\n0.283206 0.000000 0.302238 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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{
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"structure_string": "Tl2 In2 Se4\n1.0\n6.479640 0.020550 -1.785679\n-3.754918 5.280791 -1.785679\n-0.010562 -0.020550 6.721181\nTl In Se\n2 2 4\ndirect\n0.250000 0.250000 -0.000000 Tl\n0.750000 0.750000 -0.000000 Tl\n0.250000 0.750000 0.500000 In\n0.750000 0.250000 0.500000 In\n0.825979 0.674021 0.500000 Se\n0.325979 0.825979 0.151959 Se\n0.174021 0.325979 0.500000 Se\n0.674021 0.174021 0.848040 Se\n",
"nsites": 8,
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"formula_full": "Tl2 In2 Se4",
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"spacegroup": 140
},
{
"id": "jvasp-116506",
"created_at": "2022-09-04T14:38:49.701316Z",
"updated_at": "2022-09-04T14:38:49.701341Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n10.185338 -0.012093 2.043935\n9.791844 2.803756 2.043935\n0.037342 0.005218 8.029426\nLi Mn Co O\n8 2 4 14\ndirect\n0.574885 0.574889 0.239354 Li\n0.709514 0.709518 0.629359 Li\n0.855994 0.855998 0.071000 Li\n0.005514 0.005515 0.499837 Li\n0.145509 0.145511 0.923175 Li\n0.282773 0.282775 0.363960 Li\n0.428034 0.428037 0.774507 Li\n0.139836 0.139837 0.435648 Li\n0.000690 0.000690 0.000001 Mn\n0.713753 0.713757 0.152386 Mn\n0.572156 0.572160 0.710925 Co\n0.856441 0.856446 0.569024 Co\n0.285638 0.285640 0.854860 Co\n0.428828 0.428831 0.285118 Co\n0.291860 0.291862 0.613647 O\n0.565071 0.565075 0.964928 O\n0.717331 0.717335 0.373548 O\n0.850708 0.850714 0.811834 O\n0.994668 0.994673 0.242224 O\n0.134307 0.134309 0.686308 O\n0.281261 0.281263 0.098230 O\n0.420719 0.420722 0.525998 O\n0.569704 0.569708 0.481383 O\n0.721353 0.721357 0.897005 O\n0.865134 0.865139 0.325153 O\n0.003441 0.003442 0.761335 O\n0.150936 0.150937 0.170842 O\n0.433896 0.433898 0.038433 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.12172345683141612,
"volume": 230.02961572788132,
"volume_molar": 4.9473954460071825,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 8
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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",
"nsites": 28,
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"O"
],
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"density": 4.512557448030564,
"density_atomic": 0.12172012773190342,
"volume": 230.0359071399583,
"volume_molar": 4.947530759468278,
"formula_full": "Li8 Mn2 Co4 O14",
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"formula_anonymous": "AB2C4D7",
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"spacegroup": 8
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{
"id": "jvasp-112222",
"created_at": "2022-09-04T14:38:45.011140Z",
"updated_at": "2022-09-04T14:38:45.011164Z",
"structure_string": "H20 C12\n1.0\n4.960889 0.017394 1.333263\n1.045104 5.628126 2.002003\n-0.022755 0.038126 8.250153\nH C\n20 12\ndirect\n0.819574 0.911901 0.444015 H\n0.830010 0.515207 0.826609 H\n0.169988 0.484794 0.173390 H\n0.917188 0.772427 0.662707 H\n0.082810 0.227573 0.337292 H\n0.586894 0.382226 0.322608 H\n0.215069 0.635030 0.884262 H\n0.784929 0.364970 0.115737 H\n0.211164 0.198464 0.974976 H\n0.788834 0.801537 0.025024 H\n0.413104 0.617774 0.677391 H\n0.447470 0.752917 0.092090 H\n0.570089 0.211195 0.612787 H\n0.429909 0.788806 0.387212 H\n0.478583 0.952654 0.776875 H\n0.521416 0.047347 0.223124 H\n0.988470 0.105547 0.763533 H\n0.011528 0.894454 0.236466 H\n0.180424 0.088100 0.555984 H\n0.552528 0.247084 0.907909 H\n0.254535 0.540421 0.784815 C\n0.745464 0.459579 0.215184 C\n0.361797 0.274739 0.860280 C\n0.638201 0.725261 0.139719 C\n0.407715 0.144618 0.722294 C\n0.029202 0.448263 0.581275 C\n0.142763 0.185622 0.652681 C\n0.857235 0.814379 0.347318 C\n0.970797 0.551738 0.418724 C\n0.009689 0.418746 0.285462 C\n0.592283 0.855383 0.277705 C\n0.990309 0.581254 0.714537 C\n",
"nsites": 32,
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"elements": [
"H",
"C"
],
"chemical_system": "C-H",
"density": 1.1858887924289143,
"density_atomic": 0.13910448017727642,
"volume": 230.0429142125316,
"volume_molar": 4.329221281963969,
"formula_full": "H20 C12",
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"formula_anonymous": "A3B5",
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},
{
"id": "jvasp-66076",
"created_at": "2022-09-04T14:36:07.066205Z",
"updated_at": "2022-09-04T14:36:07.066233Z",
"structure_string": "Ba4 Mg1 W1\n1.0\n0.000000 4.863308 4.863308\n4.863308 -0.000000 4.863308\n4.863308 4.863308 -0.000000\nBa Mg W\n4 1 1\ndirect\n0.121765 0.626079 0.626079 Ba\n0.626079 0.626079 0.626079 Ba\n0.626079 0.121765 0.626079 Ba\n0.626079 0.626079 0.121765 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 W\n",
"nsites": 6,
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"elements": [
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"Mg",
"W"
],
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"density": 5.4673826100762,
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"volume": 230.0516329871122,
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"formula_full": "Ba4 Mg1 W1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-99723",
"created_at": "2022-09-04T14:36:30.956294Z",
"updated_at": "2022-09-04T14:36:30.956318Z",
"structure_string": "Rb2 Ta1 Hg1 F6\n1.0\n5.956313 -0.000000 3.438879\n1.985438 5.615666 3.438879\n-0.000000 -0.000000 6.877758\nRb Ta Hg F\n2 1 1 6\ndirect\n0.750000 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Hg\n0.794979 0.205021 0.205021 F\n0.205020 0.205021 0.794980 F\n0.205020 0.794980 0.794980 F\n0.205020 0.794980 0.205020 F\n0.794979 0.205021 0.794980 F\n0.794979 0.794980 0.205021 F\n",
"nsites": 10,
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"elements": [
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"Hg",
"F"
],
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"density": 4.81060895379201,
"density_atomic": 0.04346846739311471,
"volume": 230.05181916268742,
"volume_molar": 13.85404437091769,
"formula_full": "Rb2 Ta1 Hg1 F6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0078075494999997,
"spacegroup": 225
},
{
"id": "jvasp-3762",
"created_at": "2022-09-04T14:35:42.651640Z",
"updated_at": "2022-09-04T14:35:42.651664Z",
"structure_string": "K2 Pd1 Br4\n1.0\n7.373936 0.000000 0.000000\n0.000000 7.373936 0.000000\n0.000000 0.000000 4.230938\nK Pd Br\n2 1 4\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pd\n0.762620 0.762620 0.000000 Br\n0.237381 0.237381 0.000000 Br\n0.237381 0.762620 0.000000 Br\n0.762620 0.237381 0.000000 Br\n",
"nsites": 7,
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"elements": [
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],
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"volume": 230.05696660510597,
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"formula_full": "K2 Pd1 Br4",
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"spacegroup": 123
},
{
"id": "jvasp-66246",
"created_at": "2022-09-04T14:35:44.208656Z",
"updated_at": "2022-09-04T14:35:44.208696Z",
"structure_string": "Ba4 Bi1 Ru1\n1.0\n-0.000000 4.863346 4.863346\n4.863346 -0.000000 4.863346\n4.863346 4.863346 0.000000\nBa Bi Ru\n4 1 1\ndirect\n0.124901 0.625034 0.625034 Ba\n0.625034 0.625034 0.625034 Ba\n0.625034 0.124901 0.625034 Ba\n0.625034 0.625034 0.124901 Ba\n0.250000 0.250000 0.250000 Bi\n0.000000 0.000000 0.000000 Ru\n",
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"volume": 230.0570256316003,
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"formula_full": "Ba4 Bi1 Ru1",
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"spacegroup": 216
},
{
"id": "jvasp-65306",
"created_at": "2022-09-04T14:35:57.778941Z",
"updated_at": "2022-09-04T14:35:57.778950Z",
"structure_string": "Sr4 Zr1 Be1\n1.0\n0.000000 4.863352 4.863352\n4.863352 0.000000 4.863352\n4.863352 4.863352 -0.000000\nSr Zr Be\n4 1 1\ndirect\n0.126107 0.624631 0.624631 Sr\n0.624631 0.624631 0.624631 Sr\n0.624631 0.126107 0.624631 Sr\n0.624631 0.624631 0.126107 Sr\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Be\n",
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},
{
"id": "jvasp-54753",
"created_at": "2022-09-04T14:38:34.502165Z",
"updated_at": "2022-09-04T14:38:34.502192Z",
"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",
"nsites": 28,
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],
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"density_atomic": 0.12170734597751386,
"volume": 230.06006560337914,
"volume_molar": 4.948050351137084,
"formula_full": "H20 N4 O4",
"formula_reduced": "H5NO",
"formula_anonymous": "ABC5",
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"spacegroup": 19
},
{
"id": "jvasp-3954",
"created_at": "2022-09-04T14:36:32.081439Z",
"updated_at": "2022-09-04T14:36:32.081462Z",
"structure_string": "S4 Br4\n1.0\n4.128657 -0.023034 0.000000\n-1.064000 3.989266 0.000000\n0.000000 0.000000 13.989125\nS Br\n4 4\ndirect\n0.196796 0.418119 0.954386 S\n0.418119 0.196796 0.045614 S\n0.696796 0.918120 0.545614 S\n0.918119 0.696797 0.454386 S\n0.932807 0.051281 0.834838 Br\n0.051280 0.932807 0.165162 Br\n0.432807 0.551281 0.665162 Br\n0.551281 0.432807 0.334838 Br\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Br-S",
"density": 3.232669149270953,
"density_atomic": 0.034773175886444845,
"volume": 230.06239137100306,
"volume_molar": 17.31835130522987,
"formula_full": "S4 Br4",
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"formula_anonymous": "AB",
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"spacegroup": 41
}
]
}