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{
"id": "jvasp-119389",
"created_at": "2022-09-04T14:38:52.423430Z",
"updated_at": "2022-09-04T14:38:52.423454Z",
"structure_string": "Li4 Ti5 Co3 O16\n1.0\n5.733970 -0.027825 0.031761\n2.792439 5.008140 0.031761\n-0.000394 -0.000230 9.487742\nLi Ti Co O\n4 5 3 16\ndirect\n0.332817 0.332818 0.108759 Li\n0.011324 0.011324 0.007440 Li\n0.008111 0.008111 0.503805 Li\n0.663119 0.663120 0.598093 Li\n0.824497 0.824498 0.276348 Ti\n0.651032 0.159316 0.781123 Ti\n0.335269 0.335269 0.497820 Ti\n0.159316 0.651031 0.781123 Ti\n0.654294 0.654294 0.007654 Ti\n0.343541 0.833236 0.287616 Co\n0.174624 0.174623 0.788375 Co\n0.833235 0.343542 0.287616 Co\n0.832763 0.832764 0.904816 O\n0.827012 0.335409 0.905568 O\n0.665354 0.665355 0.396115 O\n0.517455 0.967977 0.159253 O\n0.967976 0.517456 0.159253 O\n0.169778 0.169778 0.396731 O\n0.031734 0.488911 0.652690 O\n0.481999 0.481999 0.664428 O\n0.171839 0.671593 0.403280 O\n0.006928 0.006928 0.194865 O\n0.004487 0.004487 0.693612 O\n0.335845 0.335845 0.901775 O\n0.521391 0.521392 0.170850 O\n0.671593 0.171840 0.403280 O\n0.488912 0.031734 0.652690 O\n0.335409 0.827012 0.905568 O\n",
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"formula_full": "Li4 Ti5 Co3 O16",
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{
"id": "jvasp-118091",
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"structure_string": "Sc2 N2 Cl2\n1.0\n3.483723 0.000000 0.000000\n0.000000 3.748705 0.000000\n0.000000 0.000000 8.617060\nSc N Cl\n2 2 2\ndirect\n0.499999 0.000000 0.136668 Sc\n0.000000 0.500000 0.863331 Sc\n0.000000 0.000000 0.983393 N\n0.499999 0.500000 0.016606 N\n0.499999 0.500000 0.651669 Cl\n0.000000 0.000000 0.348330 Cl\n",
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"formula_full": "Sc2 N2 Cl2",
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{
"id": "jvasp-119669",
"created_at": "2022-09-04T14:38:52.414032Z",
"updated_at": "2022-09-04T14:38:52.414056Z",
"structure_string": "Pr4 Mg2 Se8\n1.0\n7.352996 -0.000000 4.245254\n2.450999 6.932471 4.245254\n-0.000000 -0.000000 8.490508\nPr Mg Se\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Pr\n0.125000 0.125000 0.625000 Pr\n0.625000 0.125000 0.124999 Pr\n0.125000 0.125000 0.125000 Pr\n0.500000 0.500000 0.499999 Mg\n0.750001 0.750000 0.749999 Mg\n0.876574 0.876573 0.876572 Se\n0.370282 0.876573 0.876572 Se\n0.876574 0.370282 0.876572 Se\n0.876574 0.876573 0.370281 Se\n0.373427 0.373427 0.879718 Se\n0.373427 0.879718 0.373426 Se\n0.879719 0.373427 0.373426 Se\n0.373427 0.373427 0.373427 Se\n",
"nsites": 14,
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"elements": [
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"density": 4.77260718530207,
"density_atomic": 0.03234759290971819,
"volume": 432.79881872737366,
"volume_molar": 18.61696719384263,
"formula_full": "Pr4 Mg2 Se8",
"formula_reduced": "Pr2MgSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.0720074595238096,
"spacegroup": 227
},
{
"id": "jvasp-117972",
"created_at": "2022-09-04T14:38:52.412181Z",
"updated_at": "2022-09-04T14:38:52.412216Z",
"structure_string": "Ca1 Ga1 H1\n1.0\n4.862712 -0.000000 -0.000000\n-2.431356 4.211232 -0.000000\n0.000000 0.000000 3.279421\nCa Ga H\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666666 0.000000 Ga\n0.666666 0.333333 0.000000 H\n",
"nsites": 3,
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"elements": [
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"density": 2.7399271013329662,
"density_atomic": 0.04467209960333894,
"volume": 67.15601072343082,
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"formula_full": "Ca1 Ga1 H1",
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"formula_anonymous": "ABC",
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},
{
"id": "jvasp-123648",
"created_at": "2022-09-04T14:38:52.411148Z",
"updated_at": "2022-09-04T14:38:52.411167Z",
"structure_string": "Se2 Br1\n1.0\n1.917583 -3.553065 -0.046657\n2.118254 3.668922 -0.000000\n-0.034758 0.020068 5.510294\nSe Br\n2 1\ndirect\n0.719751 0.693208 0.546595 Se\n0.280246 -0.026544 0.786736 Se\n-0.000000 0.333334 0.166667 Br\n",
"nsites": 3,
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"elements": [
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"volume": 80.23162679110366,
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"formula_full": "Se2 Br1",
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"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-118446",
"created_at": "2022-09-04T14:38:52.410398Z",
"updated_at": "2022-09-04T14:38:52.410423Z",
"structure_string": "La2 H2 O2\n1.0\n2.018986 1.165662 6.655584\n-2.018986 1.165662 6.655584\n0.000000 -2.331325 6.655584\nLa H O\n2 2 2\ndirect\n0.743168 0.743168 0.743171 La\n0.256830 0.256830 0.256831 La\n0.129838 0.129838 0.129838 H\n0.870160 0.870160 0.870164 H\n0.620325 0.620325 0.620328 O\n0.379673 0.379673 0.379674 O\n",
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"elements": [
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"O"
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"density_atomic": 0.06384218765297191,
"volume": 93.98174186345719,
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"formula_full": "La2 H2 O2",
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"spacegroup": 166
},
{
"id": "jvasp-118991",
"created_at": "2022-09-04T14:38:52.409035Z",
"updated_at": "2022-09-04T14:38:52.409062Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.827432 0.035946 -0.187317\n-0.055301 4.978128 0.090787\n-0.346663 0.314301 16.380651\nLi Mn Co O\n8 2 4 14\ndirect\n0.925205 0.357853 0.850333 Li\n0.352072 0.228493 0.703645 Li\n0.784313 0.070256 0.567673 Li\n0.217209 0.924291 0.434338 Li\n0.646942 0.789647 0.294076 Li\n0.074188 0.638359 0.148858 Li\n0.500917 0.493495 0.002184 Li\n0.285125 0.573095 0.569976 Li\n0.000391 -0.002436 0.000992 Mn\n0.428183 0.852607 0.856803 Mn\n0.142996 0.287606 0.285849 Co\n0.571872 0.138732 0.143869 Co\n0.854603 0.714983 0.709492 Co\n0.716164 0.434097 0.431789 Co\n0.534564 0.837319 0.068857 O\n0.465658 0.156031 0.932051 O\n0.895941 0.011569 0.792763 O\n0.325299 0.877510 0.651322 O\n0.746528 0.733908 0.492569 O\n0.179221 0.577982 0.358452 O\n0.607650 0.433358 0.215674 O\n0.036580 0.291163 0.073763 O\n0.392816 0.564446 0.785528 O\n0.824189 0.416848 0.648425 O\n0.245916 0.269437 0.490789 O\n0.676045 0.143078 0.351461 O\n0.105521 -0.007440 0.210667 O\n0.963901 0.693727 0.927801 O\n",
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"O"
],
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"density": 4.509465616393132,
"density_atomic": 0.1216367297594304,
"volume": 230.19362700212005,
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"formula_full": "Li8 Mn2 Co4 O14",
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"formula_anonymous": "AB2C4D7",
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{
"id": "jvasp-120194",
"created_at": "2022-09-04T14:38:52.406027Z",
"updated_at": "2022-09-04T14:38:52.406048Z",
"structure_string": "Ca1 Al1 F1\n1.0\n4.968011 -0.000000 -0.000000\n-2.484006 4.302424 0.000000\n-0.000000 -0.000000 3.406984\nCa Al F\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Ca\n0.000000 0.000000 0.000000 Al\n0.666666 0.333333 0.000000 F\n",
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"formula_full": "Ca1 Al1 F1",
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"spacegroup": 187
},
{
"id": "jvasp-120494",
"created_at": "2022-09-04T14:38:52.403834Z",
"updated_at": "2022-09-04T14:38:52.403858Z",
"structure_string": "Ti2 Cr2 Cu2 S8\n1.0\n6.132203 -0.005760 -3.417736\n-2.030634 5.691327 -3.573539\n0.008518 0.005760 7.020310\nTi Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Ti\n0.000000 -0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Cr\n0.000001 0.500000 0.500000 Cr\n0.624446 0.874446 0.750000 Cu\n0.375555 0.125555 0.250000 Cu\n0.233482 0.743309 0.490173 S\n0.753137 0.743309 0.009827 S\n0.754404 0.737343 0.482939 S\n0.754404 0.271464 0.017061 S\n0.766519 0.256691 0.509827 S\n0.246864 0.256691 0.990172 S\n0.245596 0.262657 0.517061 S\n0.245597 0.728536 0.982939 S\n",
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{
"id": "jvasp-118498",
"created_at": "2022-09-04T14:38:52.401201Z",
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"structure_string": "Si1 H1 O1\n1.0\n2.875647 0.000000 0.000000\n0.000000 2.875647 -0.000000\n-0.000000 0.000000 3.419454\nSi H O\n1 1 1\ndirect\n0.500001 0.500001 0.000000 Si\n0.500001 0.500001 0.499999 H\n0.000000 0.000000 0.000000 O\n",
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{
"id": "jvasp-117940",
"created_at": "2022-09-04T14:38:52.400253Z",
"updated_at": "2022-09-04T14:38:52.400286Z",
"structure_string": "C2 S1\n1.0\n3.932155 -0.000000 -0.000000\n-1.966077 3.405346 -0.000000\n-0.000000 -0.000000 2.170404\nC S\n2 1\ndirect\n0.333333 0.666667 0.000000 C\n0.666665 0.333333 0.000000 C\n0.000000 0.000000 0.000000 S\n",
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{
"id": "jvasp-122055",
"created_at": "2022-09-04T14:38:52.397631Z",
"updated_at": "2022-09-04T14:38:52.397656Z",
"structure_string": "Nd1 Fe4 Cu3 O12\n1.0\n5.927219 -0.000000 -2.095588\n-2.963609 5.133122 -2.095588\n-0.000000 -0.000000 6.286765\nNd Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 -0.000000 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.303234 0.820419 0.123654 O\n0.696766 0.179580 0.876346 O\n0.482815 0.303234 0.179580 O\n0.517185 0.696765 0.820420 O\n0.123654 0.303234 0.820420 O\n0.820420 0.123654 0.303235 O\n0.179580 0.482815 0.303235 O\n0.820419 0.517185 0.696766 O\n0.696765 0.820419 0.517185 O\n0.179580 0.876346 0.696766 O\n0.876346 0.696765 0.179580 O\n0.303235 0.179580 0.482815 O\n",
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}
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}