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{
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{
"id": "jvasp-35168",
"created_at": "2022-09-04T14:37:33.878775Z",
"updated_at": "2022-09-04T14:37:33.878803Z",
"structure_string": "Li2 Be2 B2 O6\n1.0\n4.639841 0.001593 0.003013\n2.267852 4.114677 -0.015198\n1.826048 1.498429 5.352627\nLi Be B O\n2 2 2 6\ndirect\n0.745700 0.127963 0.663418 Li\n0.254299 0.872038 0.336582 Li\n0.360050 0.727304 0.841728 Be\n0.639949 0.272697 0.158271 Be\n0.072147 0.403006 0.767233 B\n0.927853 0.596994 0.232767 B\n0.332695 0.099758 0.759517 O\n0.667304 0.900242 0.240482 O\n0.124803 0.690483 0.706552 O\n0.875197 0.309517 0.293448 O\n0.744800 0.422385 0.837957 O\n0.255200 0.577616 0.162042 O\n",
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{
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"structure_string": "Na4 H4 C4 O12\n1.0\n0.000000 3.422984 -0.023299\n9.739693 0.000000 0.000000\n0.000000 -2.915614 -7.427077\nNa H C O\n4 4 4 12\ndirect\n0.424830 0.504096 0.212751 Na\n0.575169 0.004096 0.287249 Na\n0.575170 0.495904 0.787249 Na\n0.424831 0.995904 0.712751 Na\n0.694399 0.741426 0.654375 H\n0.305602 0.241426 0.845626 H\n0.305601 0.258574 0.345625 H\n0.694398 0.758574 0.154375 H\n0.784184 0.261687 0.573322 C\n0.215817 0.761687 0.926679 C\n0.215817 0.738312 0.426679 C\n0.784183 0.238312 0.073321 C\n0.500295 0.328631 0.435335 O\n0.194922 0.868026 0.431235 O\n0.805077 0.368026 0.068766 O\n0.805078 0.131974 0.568766 O\n0.194923 0.631974 0.931235 O\n0.988179 0.662765 0.297026 O\n0.011821 0.162765 0.202975 O\n0.011821 0.337235 0.702975 O\n0.988180 0.837235 0.797026 O\n0.499705 0.671369 0.564666 O\n0.500296 0.171369 0.935335 O\n0.499704 0.828631 0.064665 O\n",
"nsites": 24,
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"formula_full": "Na4 H4 C4 O12",
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{
"id": "jvasp-99971",
"created_at": "2022-09-04T14:36:35.725268Z",
"updated_at": "2022-09-04T14:36:35.725283Z",
"structure_string": "La1 Mn1 Al1 Ni3\n1.0\n5.293505 -0.000000 -0.000000\n-2.646753 4.584309 0.000000\n0.000000 -0.000000 3.880507\nLa Mn Al Ni\n1 1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.000000 Mn\n0.333333 0.666667 0.000000 Al\n0.501202 0.002405 0.500000 Ni\n0.997595 0.498798 0.500000 Ni\n0.501202 0.498798 0.500000 Ni\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.998907649298748,
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"volume": 94.16850633935941,
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"formula_full": "La1 Mn1 Al1 Ni3",
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"spacegroup": 187
},
{
"id": "jvasp-28982",
"created_at": "2022-09-04T14:37:32.567771Z",
"updated_at": "2022-09-04T14:37:32.567788Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n3.453266 -0.000000 0.000001\n-1.726633 2.990654 0.000025\n0.000014 0.000337 39.335739\nTe Mo W S\n6 2 2 2\ndirect\n0.333360 0.666720 0.704915 Te\n0.666642 0.333282 0.046786 Te\n0.666649 0.333296 0.422406 Te\n0.666643 0.333283 0.141145 Te\n0.666649 0.333296 0.516813 Te\n0.333354 0.666708 0.610173 Te\n0.333314 0.666626 0.093858 Mo\n0.333296 0.666593 0.469663 Mo\n0.666697 0.333396 0.281772 W\n0.666690 0.333379 0.657623 W\n0.333356 0.666712 0.319837 S\n0.333353 0.666705 0.243756 S\n",
"nsites": 12,
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"elements": [
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"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.678825058688473,
"density_atomic": 0.02953913195948053,
"volume": 406.2407797378969,
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"formula_full": "Te6 Mo2 W2 S2",
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},
{
"id": "jvasp-28646",
"created_at": "2022-09-04T14:36:51.314249Z",
"updated_at": "2022-09-04T14:36:51.314272Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.292791 0.000000 0.000000\n-1.646395 2.851642 -0.000003\n0.000000 -0.000622 35.007578\nMo W Se S\n2 2 6 2\ndirect\n0.333300 0.666603 0.096729 Mo\n0.333330 0.666662 0.468725 Mo\n0.666654 0.333310 0.279312 W\n0.666711 0.333423 0.658149 W\n0.333322 0.666647 0.327743 Se\n0.333387 0.666778 0.706523 Se\n0.666663 0.333327 0.420578 Se\n0.666665 0.333331 0.516873 Se\n0.333316 0.666635 0.230892 Se\n0.333369 0.666742 0.609711 Se\n0.666633 0.333267 0.052914 S\n0.666638 0.333276 0.140598 S\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mo-S-Se-W",
"density": 5.54386449543307,
"density_atomic": 0.036505643836969484,
"volume": 328.71629531013855,
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},
{
"id": "jvasp-52311",
"created_at": "2022-09-04T14:37:08.026935Z",
"updated_at": "2022-09-04T14:37:08.026962Z",
"structure_string": "Li2 Cu2 B2 O6\n1.0\n5.227227 -0.026754 -0.040890\n-2.589220 4.543112 0.027811\n-2.359231 -1.388093 4.772776\nLi Cu B O\n2 2 2 6\ndirect\n0.469038 0.394955 0.708686 Li\n0.530964 0.605046 0.291315 Li\n0.153884 0.774754 0.742994 Cu\n0.846118 0.225247 0.257007 Cu\n0.826121 0.083845 0.749012 B\n0.173881 0.916156 0.250989 B\n0.047991 0.315840 0.679457 O\n0.642670 0.140546 0.841094 O\n0.764727 0.795410 0.709265 O\n0.235275 0.204591 0.290736 O\n0.357332 0.859455 0.158907 O\n0.952011 0.684162 0.320544 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "B-Cu-Li-O",
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"density_atomic": 0.1065426050847594,
"volume": 112.63099856112457,
"volume_molar": 5.652331060620414,
"formula_full": "Li2 Cu2 B2 O6",
"formula_reduced": "LiCuBO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.904542255555556,
"spacegroup": 2
},
{
"id": "jvasp-29070",
"created_at": "2022-09-04T14:37:35.668632Z",
"updated_at": "2022-09-04T14:37:35.668650Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386506 -0.000001 0.000003\n-1.693253 2.932802 -0.000012\n0.000036 -0.000123 36.128433\nTe Mo W Se\n2 2 2 6\ndirect\n0.333326 0.666651 0.334992 Te\n0.333330 0.666656 0.230188 Te\n0.333332 0.666641 0.091134 Mo\n0.333340 0.666690 0.474080 Mo\n0.666662 0.333321 0.282589 W\n0.666671 0.333348 0.655111 W\n0.333339 0.666685 0.701047 Se\n0.666659 0.333292 0.045420 Se\n0.666677 0.333361 0.428282 Se\n0.666668 0.333316 0.136941 Se\n0.666679 0.333365 0.519844 Se\n0.333337 0.666676 0.609121 Se\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mo-Se-Te-W",
"density": 5.962887516850876,
"density_atomic": 0.03344241266718314,
"volume": 358.8257856699297,
"volume_molar": 18.0074949135159,
"formula_full": "Te2 Mo2 W2 Se6",
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"spacegroup": 156
},
{
"id": "jvasp-95088",
"created_at": "2022-09-04T14:36:05.020297Z",
"updated_at": "2022-09-04T14:36:05.020322Z",
"structure_string": "Al4 Se4 Br12 N4\n1.0\n7.661098 0.038533 0.000000\n-3.301317 8.855755 0.000000\n0.000000 0.000000 9.873732\nAl Se Br N\n4 4 12 4\ndirect\n0.386239 0.158777 0.128591 Al\n0.113761 0.341223 0.628591 Al\n0.886239 0.658777 0.371409 Al\n0.613761 0.841223 0.871409 Al\n0.469806 0.631589 0.464425 Se\n0.530193 0.368411 0.535575 Se\n0.969807 0.131588 0.035575 Se\n0.030192 0.868412 0.964425 Se\n0.118485 0.712763 0.533694 Br\n0.685582 0.624936 0.828879 Br\n0.314418 0.375065 0.171121 Br\n0.381515 0.787238 0.033694 Br\n0.429042 0.046419 0.324235 Br\n0.070958 0.453581 0.824235 Br\n0.929042 0.546419 0.175765 Br\n0.814418 0.875065 0.328879 Br\n0.618485 0.212763 0.966306 Br\n0.570958 0.953581 0.675764 Br\n0.185582 0.124935 0.671121 Br\n0.881515 0.287237 0.466306 Br\n0.653530 0.549248 0.453589 N\n0.846470 0.950752 0.953589 N\n0.346470 0.450752 0.546411 N\n0.153530 0.049248 0.046411 N\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.03576018459866326,
"volume": 671.1374750816342,
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},
{
"id": "jvasp-57256",
"created_at": "2022-09-04T14:37:17.058520Z",
"updated_at": "2022-09-04T14:37:17.058544Z",
"structure_string": "K4 Li4 C4 O12\n1.0\n0.000000 6.469328 -0.091322\n7.066934 0.000000 0.000000\n0.000000 -3.625016 -6.573341\nK Li C O\n4 4 4 12\ndirect\n0.176683 0.644168 0.340158 K\n0.823317 0.144169 0.159842 K\n0.823316 0.355831 0.659842 K\n0.176683 0.855831 0.840158 K\n0.397166 0.432105 0.794831 Li\n0.602834 0.567894 0.205169 Li\n0.602833 0.932105 0.705169 Li\n0.397166 0.067895 0.294831 Li\n0.709683 0.834049 0.417294 C\n0.290316 0.165950 0.582706 C\n0.290317 0.334049 0.082706 C\n0.709683 0.665950 0.917294 C\n0.746835 0.979921 0.533671 O\n0.475456 0.336104 0.262449 O\n0.524543 0.663895 0.737551 O\n0.253164 0.479922 0.966329 O\n0.475456 0.163896 0.762449 O\n0.524543 0.836104 0.237551 O\n0.156171 0.312173 0.528884 O\n0.156171 0.187827 0.028884 O\n0.253165 0.020078 0.466329 O\n0.746835 0.520078 0.033671 O\n0.843828 0.812173 0.971115 O\n0.843828 0.687827 0.471115 O\n",
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],
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"density": 2.3257780930056327,
"density_atomic": 0.07924413459603004,
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"formula_full": "K4 Li4 C4 O12",
"formula_reduced": "KLiCO3",
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"spacegroup": 14
},
{
"id": "jvasp-34696",
"created_at": "2022-09-04T14:38:11.699888Z",
"updated_at": "2022-09-04T14:38:11.699915Z",
"structure_string": "Na3 Li3 C3 O9\n1.0\n4.162252 -7.209233 0.000000\n4.162252 7.209233 -0.000000\n-0.000000 -0.000000 3.255716\nNa Li C O\n3 3 3 9\ndirect\n0.038498 0.323765 0.500001 Na\n0.676235 0.714733 0.500001 Na\n0.285267 0.961501 0.500001 Na\n0.380184 0.340302 0.000000 Li\n0.960117 0.619815 0.000000 Li\n0.659698 0.039883 0.000000 Li\n0.333333 0.666667 0.000000 C\n0.666667 0.333333 0.500001 C\n0.000000 0.000000 0.000000 C\n0.541697 0.383699 0.500001 O\n0.265209 0.488542 0.000000 O\n0.511457 0.776666 0.000000 O\n0.223333 0.734791 0.000000 O\n0.911811 0.819993 0.000000 O\n0.180007 0.091818 0.000000 O\n0.842002 0.458303 0.500001 O\n0.616300 0.157998 0.500001 O\n0.908181 0.088188 0.000000 O\n",
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"formula_full": "Na3 Li3 C3 O9",
"formula_reduced": "NaLiCO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 174
},
{
"id": "jvasp-50738",
"created_at": "2022-09-04T14:37:16.820328Z",
"updated_at": "2022-09-04T14:37:16.820344Z",
"structure_string": "Li3 Cu3 C3 O9\n1.0\n0.000000 8.280961 0.000236\n2.959860 0.000000 0.000000\n0.000000 -4.140293 -7.171656\nLi Cu C O\n3 3 3 9\ndirect\n0.670808 0.500000 0.968340 Li\n0.031661 0.500000 0.702468 Li\n0.297533 0.500000 0.329194 Li\n0.978427 0.000000 0.333747 Cu\n0.666249 0.000000 0.644679 Cu\n0.355321 0.000000 0.021570 Cu\n-0.000000 0.000000 0.000000 C\n0.333332 0.000000 0.666667 C\n0.666667 0.500000 0.333333 C\n0.225474 0.000000 0.738300 O\n0.944084 0.000000 0.822815 O\n0.848228 0.500000 0.430214 O\n0.569785 0.500000 0.418012 O\n0.878732 0.000000 0.055917 O\n0.581988 0.500000 0.151773 O\n0.177187 0.000000 0.121268 O\n0.512826 0.000000 0.774526 O\n0.261700 0.000000 0.487174 O\n",
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],
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"density": 3.6983073953281442,
"density_atomic": 0.10240196534655119,
"volume": 175.77787632379875,
"volume_molar": 5.880883965087708,
"formula_full": "Li3 Cu3 C3 O9",
"formula_reduced": "LiCuCO3",
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"spacegroup": 174
},
{
"id": "jvasp-14165",
"created_at": "2022-09-04T14:37:40.566389Z",
"updated_at": "2022-09-04T14:37:40.566408Z",
"structure_string": "Li2 S2 O6 F2\n1.0\n4.726562 -0.055583 0.062294\n-0.069479 5.624531 -0.656692\n0.069479 -0.014102 5.662720\nLi S O F\n2 2 6 2\ndirect\n0.000000 0.808386 0.808387 Li\n0.000000 0.191614 0.191614 Li\n0.711254 0.707851 0.292150 S\n0.288745 0.292150 0.707850 S\n0.232264 0.211125 0.463101 O\n0.767736 0.463102 0.211124 O\n0.195254 0.126079 0.873921 O\n0.804745 0.873922 0.126079 O\n0.232264 0.536899 0.788875 O\n0.767736 0.788876 0.536899 O\n0.373813 0.717744 0.282256 F\n0.626186 0.282256 0.717744 F\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.07975844098556586,
"volume": 150.4542948898873,
"volume_molar": 7.550474514778751,
"formula_full": "Li2 S2 O6 F2",
"formula_reduced": "LiSO3F",
"formula_anonymous": "ABCD3",
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"spacegroup": 12
}
]
}