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{
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"results": [
{
"id": "jvasp-119539",
"created_at": "2022-09-04T14:38:50.240498Z",
"updated_at": "2022-09-04T14:38:50.240507Z",
"structure_string": "Li4 Mn2 P2 C2 O14\n1.0\n4.905683 -0.204918 -0.494624\n-0.307074 6.064731 -0.620597\n-0.285295 -0.712353 8.577930\nLi Mn P C O\n4 2 2 2 14\ndirect\n0.580798 0.972943 0.220265 Li\n0.718370 0.520034 0.233866 Li\n0.278645 0.535768 0.811806 Li\n0.645024 0.125833 0.888785 Li\n0.168996 0.230592 0.341076 Mn\n0.855155 0.785763 0.663734 Mn\n0.281333 0.751293 0.423497 P\n0.735881 0.263288 0.576602 P\n0.220402 0.251752 0.040874 C\n0.822679 0.741158 0.967404 C\n0.642667 0.769131 0.838328 O\n0.927928 0.479545 0.655057 O\n0.783189 0.093882 0.689591 O\n0.195969 0.842139 0.586922 O\n0.435625 0.310607 0.556765 O\n0.585109 0.706473 0.437012 O\n0.714969 0.729963 0.093126 O\n0.092541 0.533622 0.340459 O\n0.241515 0.924280 0.311269 O\n0.403273 0.256622 0.175144 O\n0.321764 0.275590 0.916221 O\n-0.033784 0.222286 0.054963 O\n0.819836 0.166343 0.410662 O\n0.071768 0.734906 0.950348 O\n",
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{
"id": "jvasp-25585",
"created_at": "2022-09-04T14:38:27.415062Z",
"updated_at": "2022-09-04T14:38:27.415074Z",
"structure_string": "Ca2 Mg5 Si8 O22 F2\n1.0\n5.272691 0.014526 0.640163\n1.945797 8.438209 4.707356\n0.017768 -0.002750 10.316402\nCa Mg Si O F\n2 5 8 22 2\ndirect\n0.500000 0.277189 0.445624 Ca\n0.500000 0.722812 0.554376 Ca\n0.500000 0.088279 0.823444 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.911722 0.176556 Mg\n0.000001 0.824314 0.351371 Mg\n0.000000 0.175686 0.648629 Mg\n0.701228 0.367792 0.832504 Si\n0.805765 0.881513 0.657110 Si\n0.298773 0.799704 0.832504 Si\n0.805765 0.538623 0.342890 Si\n0.298772 0.632209 0.167496 Si\n0.194236 0.461378 0.657110 Si\n0.701228 0.200297 0.167496 Si\n0.194235 0.118488 0.342890 Si\n0.209602 0.114914 0.499308 O\n0.591249 0.533842 0.238376 O\n0.104844 0.787267 0.726924 O\n0.209602 0.614222 0.500692 O\n0.291693 0.656418 0.000000 O\n0.895157 0.212733 0.273075 O\n0.725139 0.051183 0.660964 O\n0.790399 0.385779 0.499307 O\n0.725140 0.712148 0.339035 O\n0.218771 0.971364 0.831188 O\n0.895157 0.485809 0.726924 O\n0.274861 0.287852 0.660965 O\n0.790399 0.885086 0.500692 O\n0.781230 0.028637 0.168812 O\n0.408752 0.466159 0.761624 O\n0.708308 0.343583 -0.000000 O\n0.274861 0.948817 0.339035 O\n0.408751 0.227783 0.238376 O\n0.591249 0.772218 0.761624 O\n0.218771 0.802551 0.168812 O\n0.104843 0.514191 0.273076 O\n0.781230 0.197449 0.831187 O\n0.712893 0.896989 -0.000000 F\n0.287107 0.103011 -0.000000 F\n",
"nsites": 39,
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"elements": [
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],
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"density": 2.955413297220228,
"density_atomic": 0.0850272389897809,
"volume": 458.6765425217119,
"volume_molar": 7.08260180096378,
"formula_full": "Ca2 Mg5 Si8 O22 F2",
"formula_reduced": "Ca2Mg5Si8(O11F)2",
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"spacegroup": 12
},
{
"id": "jvasp-59878",
"created_at": "2022-09-04T14:37:53.745623Z",
"updated_at": "2022-09-04T14:37:53.745651Z",
"structure_string": "Li2 Ti4 S8\n1.0\n6.338921 0.000000 -3.328014\n-1.747250 6.093360 -3.328014\n-0.292944 -0.388749 7.142955\nLi Ti S\n2 4 8\ndirect\n0.375001 0.625001 0.750000 Li\n0.624999 0.375000 0.250000 Li\n0.000000 0.500001 0.000001 Ti\n0.000001 -0.000000 0.500000 Ti\n0.500001 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.757372 0.772108 0.514745 S\n0.757365 0.242629 0.985257 S\n0.227894 0.242629 0.985256 S\n0.242628 0.227892 0.485256 S\n0.242627 0.757363 0.485256 S\n0.242636 0.757372 0.014745 S\n0.757372 0.242636 0.514744 S\n0.772107 0.757372 0.014745 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.955539494156381,
"density_atomic": 0.05395055926208602,
"volume": 259.4968465848427,
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"formula_full": "Li2 Ti4 S8",
"formula_reduced": "Li(TiS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.3831138095238096,
"spacegroup": 227
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{
"id": "jvasp-117917",
"created_at": "2022-09-04T14:38:50.339060Z",
"updated_at": "2022-09-04T14:38:50.339089Z",
"structure_string": "Si1 C1 N1\n1.0\n3.529517 -0.000000 -0.000000\n-1.764759 3.056652 0.000000\n-0.000000 0.000000 2.817544\nSi C N\n1 1 1\ndirect\n0.666668 0.333334 0.000000 Si\n0.000000 0.000000 0.000000 C\n0.333334 0.666667 0.000000 N\n",
"nsites": 3,
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"elements": [
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],
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"density": 2.9555455709830727,
"density_atomic": 0.0986936640579645,
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"formula_full": "Si1 C1 N1",
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},
{
"id": "jvasp-111207",
"created_at": "2022-09-04T14:38:48.842481Z",
"updated_at": "2022-09-04T14:38:48.842504Z",
"structure_string": "K2 Sc1 Hg1 Cl6\n1.0\n6.517481 -0.000000 3.762869\n2.172494 6.144740 3.762869\n-0.000000 -0.000000 7.525739\nK Sc Hg Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Hg\n0.767142 0.232858 0.232858 Cl\n0.232858 0.232858 0.767143 Cl\n0.232857 0.767142 0.767143 Cl\n0.232857 0.767142 0.232858 Cl\n0.767142 0.232858 0.767143 Cl\n0.767142 0.767142 0.232858 Cl\n",
"nsites": 10,
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],
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"density": 2.9556596278450185,
"density_atomic": 0.033179326204876396,
"volume": 301.3924977937102,
"volume_molar": 18.15028045721712,
"formula_full": "K2 Sc1 Hg1 Cl6",
"formula_reduced": "K2ScHgCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-116609",
"created_at": "2022-09-04T14:38:42.618875Z",
"updated_at": "2022-09-04T14:38:42.618908Z",
"structure_string": "Mg8 B4 O16\n1.0\n3.092723 -0.000000 0.000000\n0.000000 9.353925 0.000000\n-0.000000 -0.000000 9.587329\nMg B O\n8 4 16\ndirect\n0.250000 0.696582 0.106997 Mg\n0.749999 0.303418 0.893003 Mg\n0.749999 0.196582 0.393003 Mg\n0.250000 0.803418 0.606997 Mg\n0.250000 0.065263 0.137942 Mg\n0.749999 0.934737 0.862058 Mg\n0.749999 0.565262 0.362058 Mg\n0.250000 0.434737 0.637943 Mg\n0.250000 0.129260 0.667437 B\n0.749999 0.870739 0.332563 B\n0.749999 0.629260 0.832563 B\n0.250000 0.370740 0.167437 B\n0.749999 0.394291 0.497063 O\n0.250000 0.605709 0.502937 O\n0.250000 0.993335 0.722670 O\n0.749999 0.006664 0.277330 O\n0.749999 0.493336 0.777330 O\n0.250000 0.506664 0.222670 O\n0.250000 0.149002 0.524649 O\n0.749999 0.748472 0.747214 O\n0.749999 0.649002 0.975351 O\n0.250000 0.350998 0.024649 O\n0.250000 0.248472 0.752786 O\n0.749999 0.751527 0.247214 O\n0.749999 0.105709 0.997063 O\n0.250000 0.251527 0.252786 O\n0.749999 0.850997 0.475351 O\n0.250000 0.894291 0.002937 O\n",
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],
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"density_atomic": 0.10095445599584192,
"volume": 277.3527896693659,
"volume_molar": 5.965205498455698,
"formula_full": "Mg8 B4 O16",
"formula_reduced": "Mg2BO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-102370",
"created_at": "2022-09-04T14:36:40.184492Z",
"updated_at": "2022-09-04T14:36:40.184517Z",
"structure_string": "K2 Rb1 Sc1 Br6\n1.0\n7.081164 -0.000000 4.088312\n2.360388 6.676186 4.088312\n-0.000000 -0.000000 8.176624\nK Rb Sc Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 Rb\n0.000000 0.000000 0.000000 Sc\n0.772105 0.227894 0.227894 Br\n0.227894 0.227894 0.772105 Br\n0.227894 0.772106 0.772105 Br\n0.227894 0.772106 0.227894 Br\n0.772105 0.227894 0.772105 Br\n0.772105 0.772106 0.227894 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.955686708541855,
"density_atomic": 0.02586978933916584,
"volume": 386.55127294988813,
"volume_molar": 23.278661766614068,
"formula_full": "K2 Rb1 Sc1 Br6",
"formula_reduced": "K2RbScBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-51677",
"created_at": "2022-09-04T14:38:11.824637Z",
"updated_at": "2022-09-04T14:38:11.824670Z",
"structure_string": "Sr4 H8 Cl8 O4\n1.0\n4.045157 0.000000 0.000000\n0.000000 8.110961 0.000000\n0.000000 0.000000 12.091593\nSr H Cl O\n4 8 8 4\ndirect\n0.750000 0.288208 0.483348 Sr\n0.750000 0.788208 0.016651 Sr\n0.250000 0.711792 0.516651 Sr\n0.250000 0.211792 -0.016651 Sr\n0.750000 0.100981 0.245094 H\n0.250000 0.399019 0.745094 H\n0.250000 0.899019 0.754906 H\n0.750000 0.600981 0.254906 H\n0.750000 0.058244 0.832062 H\n0.250000 0.441756 0.332063 H\n0.250000 0.941756 0.167937 H\n0.750000 0.558244 0.667937 H\n0.250000 0.257289 0.694170 Cl\n0.250000 0.757288 0.805830 Cl\n0.750000 0.742711 0.305830 Cl\n0.750000 0.242711 0.194170 Cl\n0.250000 0.542898 0.114802 Cl\n0.250000 0.042898 0.385198 Cl\n0.750000 0.457102 0.885197 Cl\n0.750000 -0.042898 0.614802 Cl\n0.750000 0.555918 0.587006 O\n0.250000 0.444082 0.412994 O\n0.250000 0.944082 0.087006 O\n0.750000 0.055918 0.912993 O\n",
"nsites": 24,
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"density": 2.9557258112512392,
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"volume": 396.7265044567436,
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"formula_full": "Sr4 H8 Cl8 O4",
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{
"id": "jvasp-94826",
"created_at": "2022-09-04T14:36:06.928052Z",
"updated_at": "2022-09-04T14:36:06.928072Z",
"structure_string": "Al2 Zn1 S4\n1.0\n-1.840295 -3.187484 0.000000\n1.840295 -3.187484 0.000000\n0.000000 -2.124990 11.857800\nAl Zn S\n2 1 4\ndirect\n0.000565 0.000565 0.998307 Al\n0.231038 0.231038 0.306885 Al\n0.771612 0.771612 0.685163 Zn\n0.125915 0.125915 0.622254 S\n0.873301 0.873301 0.380092 S\n0.699201 0.699201 0.902395 S\n0.294365 0.294365 0.116903 S\n",
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},
{
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"created_at": "2022-09-04T14:38:10.726297Z",
"updated_at": "2022-09-04T14:38:10.726329Z",
"structure_string": "K12 Ge4 O14\n1.0\n0.000000 6.547650 -0.013762\n9.141026 0.000000 0.000000\n0.000000 -6.256322 -9.220140\nK Ge O\n12 4 14\ndirect\n0.407124 0.540371 0.785094 K\n0.596888 0.040282 0.722428 K\n0.954630 0.899585 0.077824 K\n0.954630 0.100415 0.577824 K\n0.797059 0.725115 0.551676 K\n0.797059 0.274886 0.051676 K\n0.206712 0.774804 0.455805 K\n0.206713 0.225196 0.955805 K\n0.049309 0.600387 0.929758 K\n0.049309 0.399614 0.429758 K\n0.596888 0.959719 0.222428 K\n0.407124 0.459629 0.285094 K\n0.689732 0.606921 0.137908 Ge\n0.314261 0.106942 0.369604 Ge\n0.689732 0.393079 0.637908 Ge\n0.314261 0.893058 0.869604 Ge\n0.751612 0.337727 0.807434 O\n0.751612 0.662273 0.307434 O\n0.492583 0.547757 0.569042 O\n0.502646 0.750092 0.003714 O\n0.502647 0.249909 0.503714 O\n0.510984 0.047929 0.938303 O\n0.510984 0.952071 0.438303 O\n0.042912 0.910929 0.868741 O\n0.042912 0.089072 0.368741 O\n0.252011 0.837849 0.699959 O\n0.252011 0.162151 0.199959 O\n0.492583 0.452243 0.069042 O\n0.961337 0.411381 0.639110 O\n0.961336 0.588620 0.139110 O\n",
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{
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"created_at": "2022-09-04T14:37:30.791232Z",
"updated_at": "2022-09-04T14:37:30.791267Z",
"structure_string": "Ti1 S2\n1.0\n6.522499 -0.454153 -0.268986\n5.863266 2.893329 -0.268986\n5.863266 1.154677 2.666538\nTi S\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.590872 0.590873 0.590870 S\n0.409129 0.409130 0.409128 S\n",
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},
{
"id": "jvasp-59864",
"created_at": "2022-09-04T14:38:36.747622Z",
"updated_at": "2022-09-04T14:38:36.747647Z",
"structure_string": "Mg2 Ti4 S8\n1.0\n6.467362 -0.011243 -3.481537\n-1.737459 6.288043 -3.374871\n-0.380929 -0.376185 7.325595\nMg Ti S\n2 4 8\ndirect\n-0.000000 0.500001 0.000001 Mg\n0.000001 -0.000000 0.499999 Mg\n0.376641 0.626641 0.749999 Ti\n0.623358 0.373359 0.249999 Ti\n0.500001 -0.000000 0.499999 Ti\n0.000000 0.000000 0.000000 Ti\n0.750638 0.764386 0.513778 S\n0.750608 0.236860 0.986221 S\n0.233494 0.239519 0.993958 S\n0.249361 0.235613 0.486221 S\n0.254439 0.760464 0.493958 S\n0.249391 0.763140 0.013779 S\n0.745559 0.239534 0.506039 S\n0.766505 0.760481 0.006040 S\n",
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],
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"formula_full": "Mg2 Ti4 S8",
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"formula_anonymous": "AB2C4",
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}
]
}