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{
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"results": [
{
"id": "jvasp-112120",
"created_at": "2022-09-04T14:38:41.660279Z",
"updated_at": "2022-09-04T14:38:41.660304Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.382511 -0.003498 -0.365784\n-2.175407 5.612800 -1.495119\n-0.004159 0.044147 10.204196\nSn H C Cl\n2 8 4 4\ndirect\n0.002105 0.084060 0.276249 Sn\n0.044147 0.954256 0.759880 Sn\n0.803409 0.145389 0.588064 H\n0.055252 0.770974 0.970085 H\n0.991071 0.267353 0.066040 H\n0.242913 0.892955 0.448061 H\n0.362552 0.209604 0.523711 H\n0.681784 0.825047 0.947370 H\n0.364523 0.213262 0.088764 H\n0.683745 0.828739 0.512409 H\n0.888690 0.996995 0.558669 C\n0.157619 0.041341 0.477454 C\n0.948489 0.905064 0.962009 C\n0.097811 0.133249 0.074119 C\n0.592904 0.273070 0.836567 Cl\n0.267748 0.636453 0.686152 Cl\n0.778558 0.401886 0.349966 Cl\n0.453380 0.765244 0.199555 Cl\n",
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{
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"structure_string": "Li4 Cr3 Ni1 O8\n1.0\n4.824914 -0.004284 -1.459685\n-0.877193 4.964589 -0.003473\n-0.009044 0.005256 5.833576\nLi Cr Ni O\n4 3 1 8\ndirect\n0.496462 0.747731 0.871233 Li\n0.503539 0.252271 0.128769 Li\n0.501733 0.742112 0.378578 Li\n0.498268 0.257890 0.621424 Li\n0.000000 0.500000 0.000000 Cr\n0.000481 -0.000313 0.253175 Cr\n-0.000480 0.000314 0.746826 Cr\n0.000001 0.500000 0.500001 Ni\n0.223917 0.869873 0.055571 O\n0.776084 0.130129 0.944431 O\n0.229764 0.365217 0.297191 O\n0.773253 0.635859 0.182447 O\n0.230463 0.888304 0.558607 O\n0.769538 0.111698 0.441395 O\n0.226748 0.364142 0.817555 O\n0.770237 0.634784 0.702811 O\n",
"nsites": 16,
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"elements": [
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{
"id": "jvasp-112486",
"created_at": "2022-09-04T14:38:41.723869Z",
"updated_at": "2022-09-04T14:38:41.723898Z",
"structure_string": "V4 O10\n1.0\n6.567885 0.126710 0.181054\n1.560846 6.525196 0.363661\n-0.184151 -0.197866 4.304916\nV O\n4 10\ndirect\n0.228592 0.705767 0.608338 V\n0.771408 0.294233 0.391662 V\n0.690619 0.817878 0.396503 V\n0.309381 0.182122 0.603497 V\n0.962213 0.798071 0.496336 O\n0.037787 0.201929 0.503664 O\n0.384045 0.887922 0.501937 O\n0.615955 0.112078 0.498063 O\n0.232583 0.707191 0.983210 O\n0.767417 0.292809 0.016790 O\n0.689661 0.819788 0.023098 O\n0.310339 0.180213 0.976901 O\n0.313093 0.444173 0.500493 O\n0.686907 0.555827 0.499507 O\n",
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{
"id": "jvasp-112698",
"created_at": "2022-09-04T14:38:41.774240Z",
"updated_at": "2022-09-04T14:38:41.774269Z",
"structure_string": "Ca3 Mg2 Fe1 C6 O18\n1.0\n4.845328 -0.003600 -0.007498\n-2.420066 5.386620 -1.022657\n0.015407 0.058882 12.384681\nCa Mg Fe C O\n3 2 1 6 18\ndirect\n0.661167 0.831896 0.831559 Ca\n0.338830 0.168103 0.168437 Ca\n-0.000002 0.500000 0.499998 Ca\n0.666590 0.834122 0.333586 Mg\n0.333407 0.165878 0.666410 Mg\n-0.000002 0.500000 -0.000002 Fe\n0.009560 0.518664 0.248927 C\n0.340610 0.184707 0.913633 C\n0.676980 0.851474 0.580794 C\n0.323018 0.148526 0.419202 C\n0.659387 0.815292 0.086363 C\n0.990437 0.481336 0.751069 C\n0.209181 0.601512 0.332091 O\n0.749290 0.530041 0.259742 O\n0.066753 0.415011 0.155947 O\n0.408806 0.094179 0.820151 O\n0.735080 0.754966 0.486556 O\n0.532885 0.264911 0.999113 O\n0.876336 0.930859 0.663853 O\n0.924961 0.812140 0.077236 O\n0.467113 0.735087 0.000883 O\n0.585006 0.140336 0.406846 O\n0.933244 0.584989 0.844050 O\n0.264917 0.245034 0.513440 O\n0.591192 0.905821 0.179846 O\n0.414992 0.859665 0.593150 O\n0.790816 0.398489 0.667906 O\n0.123661 0.069141 0.336144 O\n0.250708 0.469959 0.740254 O\n0.075036 0.187860 0.922760 O\n",
"nsites": 30,
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"elements": [
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"Fe",
"C",
"O"
],
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"density": 3.00220277309259,
"density_atomic": 0.09275719203468334,
"volume": 323.4250556957625,
"volume_molar": 6.492370702369072,
"formula_full": "Ca3 Mg2 Fe1 C6 O18",
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{
"id": "jvasp-116252",
"created_at": "2022-09-04T14:38:41.822647Z",
"updated_at": "2022-09-04T14:38:41.822672Z",
"structure_string": "Li1 As2\n1.0\n5.069095 0.665538 0.642613\n-1.791706 -3.097665 -0.085093\n1.252512 3.648937 -4.222234\nLi As\n1 2\ndirect\n0.895556 0.026790 0.001525 Li\n0.261287 0.276308 0.612835 As\n0.530035 0.781154 0.390288 As\n",
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"elements": [
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"formula_full": "Li1 As2",
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"spacegroup": 2
},
{
"id": "jvasp-112223",
"created_at": "2022-09-04T14:38:42.169614Z",
"updated_at": "2022-09-04T14:38:42.169623Z",
"structure_string": "H22 C30\n1.0\n5.950730 0.031227 -0.317294\n-0.500959 7.932690 -2.347649\n0.111667 0.216127 10.518410\nH C\n22 30\ndirect\n0.813405 0.268505 0.046724 H\n0.250759 0.770632 0.230721 H\n0.749241 0.229369 0.769280 H\n0.171583 0.562227 0.357921 H\n0.828418 0.437774 0.642079 H\n0.214427 0.570233 0.653432 H\n0.481954 0.505501 0.206607 H\n0.518046 0.494500 0.793394 H\n0.559575 0.717311 0.084053 H\n0.440426 0.282690 0.915948 H\n0.432134 0.155178 0.088260 H\n0.785574 0.429768 0.346569 H\n0.179463 0.254573 0.269381 H\n0.820538 0.745428 0.730620 H\n0.295444 0.247684 0.498962 H\n0.704556 0.752317 0.501039 H\n0.665656 0.138641 0.542279 H\n0.334345 0.861360 0.457722 H\n0.917718 0.037644 0.360923 H\n0.082283 0.962357 0.639078 H\n0.186595 0.731496 0.953277 H\n0.567866 0.844823 0.911740 H\n0.515880 0.848162 0.812081 C\n0.484120 0.151839 0.187919 C\n0.089067 0.241624 0.850633 C\n0.910933 0.758377 0.149368 C\n0.305708 0.317157 0.856344 C\n0.694292 0.682844 0.143657 C\n0.962313 0.405641 0.703456 C\n0.650239 0.564379 0.213129 C\n0.178623 0.479165 0.709009 C\n0.821378 0.520835 0.290991 C\n0.037687 0.594360 0.296545 C\n0.341497 0.208210 0.290392 C\n0.349761 0.435622 0.786871 C\n0.658503 0.791791 0.709609 C\n0.957510 0.886116 0.076435 C\n0.593831 0.795707 0.581515 C\n0.614264 0.142904 0.442882 C\n0.385736 0.857097 0.557118 C\n0.755553 0.084517 0.340396 C\n0.244448 0.915484 0.659604 C\n0.692492 0.088872 0.211010 C\n0.307509 0.911129 0.788991 C\n0.108774 0.851986 0.975878 C\n0.891227 0.148015 0.024122 C\n0.917382 0.288814 0.774838 C\n0.042490 0.113885 0.923565 C\n0.846650 0.037966 0.102032 C\n0.153350 0.962035 0.897969 C\n0.406169 0.204294 0.418485 C\n0.082619 0.711187 0.225162 C\n",
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{
"id": "jvasp-112610",
"created_at": "2022-09-04T14:38:42.151566Z",
"updated_at": "2022-09-04T14:38:42.151600Z",
"structure_string": "Al12 Fe7\n1.0\n4.615034 -0.020751 1.267996\n0.724639 6.303184 0.244025\n0.009831 0.000018 8.726940\nAl Fe\n12 7\ndirect\n0.412333 0.460346 0.302251 Al\n0.506926 0.992454 0.831599 Al\n0.493073 0.007546 0.168403 Al\n0.009826 0.294763 0.174888 Al\n0.687967 0.336207 0.968347 Al\n0.312032 0.663793 0.031655 Al\n0.990173 0.705237 0.825113 Al\n0.601968 0.186538 0.514419 Al\n0.961214 0.869707 0.292533 Al\n0.038785 0.130293 0.707468 Al\n0.587666 0.539654 0.697750 Al\n0.398032 0.813461 0.485582 Al\n0.163830 0.479044 0.584665 Fe\n0.225134 0.350799 0.883703 Fe\n0.774865 0.649201 0.116298 Fe\n0.144711 0.153818 0.414875 Fe\n0.855288 0.846182 0.585126 Fe\n0.000000 0.000000 0.000000 Fe\n0.836169 0.520956 0.415336 Fe\n",
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"elements": [
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{
"id": "jvasp-112057",
"created_at": "2022-09-04T14:38:42.200501Z",
"updated_at": "2022-09-04T14:38:42.200531Z",
"structure_string": "H12 C14 N4 O2\n1.0\n6.499317 0.212452 -3.194542\n-3.480812 5.985731 -0.465599\n-0.190848 -0.130477 6.918595\nH C N O\n12 14 4 2\ndirect\n0.741870 0.133012 0.670977 H\n0.061750 0.429899 0.775329 H\n0.220927 0.204602 0.859888 H\n0.352564 0.008192 0.376873 H\n0.428079 0.270144 0.634632 H\n0.218808 0.674106 0.148052 H\n0.063871 0.960397 0.487169 H\n0.698249 0.870463 0.203307 H\n0.540806 0.501485 0.964243 H\n0.854503 0.364340 0.000547 H\n0.930050 0.626288 0.258333 H\n0.584426 0.764036 0.431915 H\n0.103976 0.897307 0.633466 C\n0.091119 0.597145 0.790654 C\n0.178717 0.737196 0.001759 C\n0.391186 0.307671 0.327708 C\n0.051464 0.675951 0.601513 C\n0.231238 0.958555 0.033713 C\n0.191571 0.037357 0.844570 C\n0.551245 0.602991 0.678932 C\n0.692933 0.994503 0.735740 C\n0.891581 0.326854 0.307544 C\n0.731449 0.031512 0.956294 C\n0.589755 0.639997 0.899483 C\n0.677730 0.849628 0.036881 C\n0.604957 0.784875 0.598341 C\n0.964650 0.548983 0.380562 N\n0.818916 0.249964 0.080727 N\n0.463776 0.384537 0.554500 N\n0.318056 0.085527 0.254665 N\n0.891802 0.207753 0.433001 O\n0.391085 0.426802 0.202288 O\n",
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{
"id": "jvasp-112126",
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"structure_string": "H42 C22\n1.0\n6.025892 0.018949 0.253556\n2.905188 7.468771 0.507995\n-0.004236 -0.145276 10.463966\nH C\n42 22\ndirect\n0.539880 0.214857 0.486691 H\n0.228434 0.117528 0.616396 H\n0.621915 0.533161 0.318916 H\n0.378084 0.466838 0.681085 H\n0.366119 0.720087 0.275935 H\n0.633881 0.279912 0.724066 H\n0.567223 0.596359 0.155363 H\n0.432777 0.403641 0.844637 H\n0.017667 0.499844 0.120775 H\n0.771565 0.882472 0.383605 H\n0.227631 0.582527 0.041818 H\n0.040522 0.702085 0.167539 H\n0.959478 0.297914 0.832462 H\n0.098872 0.368734 0.362341 H\n0.901128 0.631265 0.637660 H\n0.040504 0.601315 0.372202 H\n0.959495 0.398685 0.627799 H\n0.289854 0.443227 0.448295 H\n0.710146 0.556772 0.551705 H\n0.772369 0.417473 0.958182 H\n0.538049 0.001440 0.641105 H\n0.982333 0.500156 0.879226 H\n0.346997 0.105218 0.770330 H\n0.461950 -0.001440 0.358896 H\n0.460120 0.785143 0.513309 H\n0.713561 0.340963 0.428490 H\n0.286439 0.659036 0.571510 H\n0.852308 0.112762 0.472258 H\n0.147692 0.887237 0.527743 H\n0.684808 0.687996 0.973480 H\n0.743078 0.956069 0.060230 H\n0.256921 0.043930 0.939771 H\n0.315191 0.312004 0.026521 H\n0.653002 0.894781 0.229671 H\n0.352615 0.911522 0.079718 H\n0.949386 0.062785 0.131132 H\n0.050614 0.937215 0.868869 H\n0.072502 0.019667 0.286232 H\n0.927498 0.980333 0.713769 H\n0.965156 0.240690 0.217654 H\n0.034844 0.759309 0.782347 H\n0.647385 0.088478 0.920282 H\n0.640563 0.970036 0.315505 C\n0.359437 0.029964 0.684495 C\n0.329020 0.467640 0.237015 C\n0.670980 0.532360 0.762985 C\n0.856244 0.433074 0.865328 C\n0.518271 0.415382 0.751657 C\n0.143755 0.566926 0.134672 C\n0.068827 0.884813 0.772935 C\n0.481728 0.584618 0.248344 C\n0.931173 0.115187 0.227065 C\n0.694114 0.211213 0.426463 C\n0.584281 0.049979 0.013469 C\n0.542307 0.780744 0.915615 C\n0.457693 0.219256 0.084385 C\n0.512121 0.725452 0.800068 C\n0.487879 0.274548 0.199932 C\n0.316754 0.852171 0.709533 C\n0.683246 0.147829 0.290467 C\n0.305886 0.788786 0.573538 C\n0.182983 0.469126 0.362745 C\n0.415719 0.950021 0.986531 C\n0.817017 0.530873 0.637255 C\n",
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{
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"structure_string": "Au1 O2 F6\n1.0\n4.667349 0.153166 0.832356\n1.260295 4.884728 0.266649\n-0.162593 -0.284295 5.138868\nAu O F\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Au\n0.381778 0.559937 0.474671 O\n0.618223 0.440065 0.525330 O\n0.966726 0.682477 0.805007 F\n0.189818 0.101777 0.672893 F\n0.810183 0.898225 0.327108 F\n0.615879 0.226786 0.930947 F\n0.384123 0.773216 0.069054 F\n0.033275 0.317525 0.194994 F\n",
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{
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"created_at": "2022-09-04T14:38:43.137178Z",
"updated_at": "2022-09-04T14:38:43.137206Z",
"structure_string": "Li5 Mn3 O8\n1.0\n4.805850 -0.015949 -1.432286\n-0.832904 4.848438 0.000961\n-0.008234 0.002533 5.685919\nLi Mn O\n5 3 8\ndirect\n0.494355 0.241315 0.868086 Li\n0.505646 0.758685 0.131913 Li\n0.495640 0.761523 0.618296 Li\n0.504362 0.238476 0.381704 Li\n0.000000 -0.000000 0.500001 Li\n0.000000 -0.000000 -0.000000 Mn\n0.000504 0.499567 0.256739 Mn\n-0.000503 0.500433 0.743261 Mn\n0.225471 0.861162 0.820350 O\n0.222597 0.366937 0.055572 O\n0.231113 0.392944 0.559169 O\n0.228234 0.862702 0.294278 O\n0.777405 0.633062 0.944428 O\n0.774530 0.138838 0.179650 O\n0.771767 0.137297 0.705722 O\n0.768889 0.607056 0.440831 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.108961348022919,
"density_atomic": 0.12088505926921149,
"volume": 132.35713409684433,
"volume_molar": 4.9817080757587,
"formula_full": "Li5 Mn3 O8",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy_above_hull": 2.6308443577586207,
"spacegroup": 2
},
{
"id": "jvasp-114989",
"created_at": "2022-09-04T14:38:42.773258Z",
"updated_at": "2022-09-04T14:38:42.773282Z",
"structure_string": "Ge2 Cl2\n1.0\n3.324132 -0.224788 0.514790\n-0.542136 -5.570156 0.808958\n-0.396808 3.583827 -5.767946\nGe Cl\n2 2\ndirect\n0.876354 0.037065 0.024026 Ge\n0.282397 0.212918 0.814169 Ge\n0.694294 0.527127 0.629902 Cl\n0.464331 0.722932 0.208178 Cl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ge",
"Cl"
],
"chemical_system": "Cl-Ge",
"density": 3.7472861743038703,
"density_atomic": 0.04175420206203615,
"volume": 95.79874126338267,
"volume_molar": 14.422837612972765,
"formula_full": "Ge2 Cl2",
"formula_reduced": "GeCl",
"formula_anonymous": "AB",
"energy_above_hull": 0.1114400087499999,
"spacegroup": 2
}
]
}