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{
"id": "jvasp-90659",
"created_at": "2022-09-04T14:35:59.493627Z",
"updated_at": "2022-09-04T14:35:59.493661Z",
"structure_string": "Mn6 Ge2\n1.0\n0.000000 -0.000000 -4.159790\n-2.576363 -4.462672 0.000000\n-2.576363 4.462672 -0.000000\nMn Ge\n6 2\ndirect\n0.750000 0.160365 0.320702 Mn\n0.750000 0.160376 0.839623 Mn\n0.750000 0.679297 0.839634 Mn\n0.250000 0.839634 0.679297 Mn\n0.250000 0.839623 0.160376 Mn\n0.250000 0.320702 0.160365 Mn\n0.750000 0.666672 0.333327 Ge\n0.250000 0.333327 0.666672 Ge\n",
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{
"id": "jvasp-67173",
"created_at": "2022-09-04T14:36:20.564965Z",
"updated_at": "2022-09-04T14:36:20.564983Z",
"structure_string": "Be2 Zn1 Re1\n1.0\n2.991884 0.000000 0.000000\n0.000000 2.991884 0.000000\n-0.000000 0.000000 5.343138\nBe Zn Re\n2 1 1\ndirect\n0.000000 0.000000 0.792805 Be\n0.000000 0.000000 0.207195 Be\n0.499999 0.499999 0.500000 Zn\n0.499999 0.499999 0.000000 Re\n",
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],
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"volume": 47.8284045015454,
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{
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"updated_at": "2022-09-04T14:37:28.121667Z",
"structure_string": "Li1 Co1 Si1 O4\n1.0\n-0.000000 4.424258 -0.000000\n2.212128 -2.212129 4.276360\n4.424258 0.000000 -0.000000\nLi Co Si O\n1 1 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.750000 0.500000 0.750001 Co\n0.000000 0.000000 0.000000 Si\n0.351143 0.215817 0.084639 O\n0.699545 0.784183 0.351143 O\n0.864675 0.215817 0.699545 O\n0.084639 0.784183 0.864675 O\n",
"nsites": 7,
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],
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"density_atomic": 0.08362630184820345,
"volume": 83.70572230619787,
"volume_molar": 7.201252030648505,
"formula_full": "Li1 Co1 Si1 O4",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"id": "jvasp-44231",
"created_at": "2022-09-04T14:38:08.931809Z",
"updated_at": "2022-09-04T14:38:08.931837Z",
"structure_string": "Na4 Ni4 O6\n1.0\n0.000000 5.741578 -0.057673\n5.393984 0.000000 0.000000\n0.000000 -2.939537 -5.376154\nNa Ni O\n4 4 6\ndirect\n0.151844 0.344855 0.892431 Na\n0.151845 0.155145 0.392431 Na\n0.848154 0.844854 0.607568 Na\n0.848155 0.655145 0.107568 Na\n0.341055 0.640966 0.589065 Ni\n0.658944 0.140967 0.910933 Ni\n0.341055 0.859033 0.089066 Ni\n0.658944 0.359033 0.410933 Ni\n-0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.340732 0.930554 0.766310 O\n0.340733 0.569445 0.266310 O\n0.659266 0.430555 0.733688 O\n0.659267 0.069445 0.233689 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.192951873155848,
"density_atomic": 0.08362510850951403,
"volume": 167.41383359050852,
"volume_molar": 7.20135479323756,
"formula_full": "Na4 Ni4 O6",
"formula_reduced": "Na2Ni2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.1346204714285717,
"spacegroup": 14
},
{
"id": "jvasp-88392",
"created_at": "2022-09-04T14:35:52.269023Z",
"updated_at": "2022-09-04T14:35:52.269043Z",
"structure_string": "La2 Mg1 Ge1 O6\n1.0\n4.793402 -0.007366 2.692278\n1.572314 4.528199 2.692278\n-0.010372 -0.007366 5.497722\nLa Mg Ge O\n2 1 1 6\ndirect\n0.749852 0.749851 0.749853 La\n0.250944 0.250944 0.250944 La\n0.000399 0.000399 0.000399 Mg\n0.500400 0.500399 0.500401 Ge\n0.262028 0.803685 0.679885 O\n0.803685 0.679884 0.262029 O\n0.679885 0.262027 0.803686 O\n0.320915 0.738777 0.197115 O\n0.197115 0.320915 0.738778 O\n0.738778 0.197114 0.320916 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.536801276479234,
"density_atomic": 0.08362260593480961,
"volume": 119.58488841875827,
"volume_molar": 7.201570308266562,
"formula_full": "La2 Mg1 Ge1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 148
},
{
"id": "jvasp-9831",
"created_at": "2022-09-04T14:38:34.338953Z",
"updated_at": "2022-09-04T14:38:34.338970Z",
"structure_string": "Zn4 Fe4 O8\n1.0\n3.014382 -0.054479 -0.020586\n-1.280678 -7.814727 0.028831\n-1.314013 0.229709 -8.090007\nZn Fe O\n4 4 8\ndirect\n0.413674 0.052696 0.295718 Zn\n0.590523 0.927221 0.732476 Zn\n0.839124 0.735379 0.100482 Zn\n0.165027 0.244534 0.927723 Zn\n0.357762 0.305399 0.597452 Fe\n0.816887 0.404223 0.266596 Fe\n0.187238 0.575696 0.761606 Fe\n0.646396 0.674524 0.430753 Fe\n0.225915 0.736187 0.574839 O\n0.681347 0.394149 0.820555 O\n0.322802 0.585766 0.207653 O\n0.778237 0.243735 0.453365 O\n0.156980 0.086865 0.743304 O\n0.231508 0.246648 0.159227 O\n-0.152792 0.893050 0.284899 O\n0.772605 0.733265 0.868976 O\n",
"nsites": 16,
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"elements": [
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"Fe",
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"density": 5.320089623224035,
"density_atomic": 0.08362216828127712,
"volume": 191.3368228647376,
"volume_molar": 7.201607999141477,
"formula_full": "Zn4 Fe4 O8",
"formula_reduced": "ZnFeO2",
"formula_anonymous": "ABC2",
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"spacegroup": 2
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{
"id": "jvasp-50709",
"created_at": "2022-09-04T14:35:52.704375Z",
"updated_at": "2022-09-04T14:35:52.704401Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n0.000000 7.808902 0.072711\n5.291983 0.000000 0.000000\n0.000000 -2.096183 -8.122209\nLi Cu P O\n4 4 4 16\ndirect\n0.036690 0.856157 0.928817 Li\n0.503386 0.320132 0.722427 Li\n0.036689 0.143843 0.428817 Li\n0.503386 0.679868 0.222427 Li\n0.120026 0.333469 0.798783 Cu\n0.623736 0.830756 0.606073 Cu\n0.120026 0.666530 0.298783 Cu\n0.623736 0.169243 0.106073 Cu\n0.260624 0.182278 0.179528 P\n0.752397 0.336600 0.480512 P\n0.260624 0.817722 0.679528 P\n0.752397 0.663400 0.980512 P\n0.423109 0.338753 0.164061 O\n0.779194 0.198635 0.324351 O\n0.309653 0.905982 0.232853 O\n0.179452 0.306520 0.311238 O\n0.683534 0.608668 0.437395 O\n0.944074 0.321956 0.592624 O\n0.622366 0.193884 0.559574 O\n0.683534 0.391332 0.937395 O\n0.423109 0.661246 0.664061 O\n0.779194 0.801364 0.824352 O\n0.309654 0.094018 0.732853 O\n0.179452 0.693479 0.811238 O\n0.622365 0.806116 0.059574 O\n0.122959 0.181150 0.007965 O\n0.122959 0.818850 0.507965 O\n0.944074 0.678043 0.092624 O\n",
"nsites": 28,
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"elements": [
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"P",
"O"
],
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"density": 3.282162876018658,
"density_atomic": 0.08362196158102281,
"volume": 334.840267683392,
"volume_molar": 7.201625800376664,
"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-79761",
"created_at": "2022-09-04T14:37:17.805436Z",
"updated_at": "2022-09-04T14:37:17.805456Z",
"structure_string": "Ga1 Ag1 O2\n1.0\n-1.496231 2.591547 0.000000\n-2.992461 -0.000000 -0.000000\n-1.496231 0.863848 6.168123\nGa Ag O\n1 1 2\ndirect\n0.002066 0.002065 0.993804 Ga\n0.839748 0.839746 0.480758 Ag\n0.722608 0.722606 0.832180 O\n0.276582 0.276581 0.170257 O\n",
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"Ag",
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],
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"volume": 47.834431199675294,
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"formula_full": "Ga1 Ag1 O2",
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"formula_anonymous": "ABC2",
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"spacegroup": 160
},
{
"id": "jvasp-40738",
"created_at": "2022-09-04T14:38:31.613641Z",
"updated_at": "2022-09-04T14:38:31.613675Z",
"structure_string": "Li2 Mn1 V4 Ni1 O12\n1.0\n6.633883 -0.261931 -0.048871\n-0.966885 6.568269 0.048871\n-1.466715 1.318020 5.540199\nLi Mn V Ni O\n2 1 4 1 12\ndirect\n0.276802 0.276802 0.250000 Li\n0.716947 0.716947 0.750000 Li\n0.073753 0.073752 0.750000 Mn\n0.201034 0.613244 0.774872 V\n0.388359 0.804742 0.270024 V\n0.613244 0.201033 0.725129 V\n0.804742 0.388358 0.229976 V\n0.924029 0.924029 0.250000 Ni\n0.781662 0.009725 0.821951 O\n0.605088 0.324350 0.411763 O\n0.639842 0.914660 0.277898 O\n0.684306 0.393482 0.911544 O\n0.324351 0.605088 0.088237 O\n0.081326 0.364042 0.773854 O\n0.393483 0.684305 0.588457 O\n0.210676 0.991940 0.164045 O\n0.914660 0.639842 0.222103 O\n0.009726 0.781662 0.678050 O\n0.364042 0.081325 0.726146 O\n0.991940 0.210676 0.335956 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Li2 Mn1 V4 Ni1 O12",
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},
{
"id": "jvasp-113",
"created_at": "2022-09-04T14:37:08.274030Z",
"updated_at": "2022-09-04T14:37:08.274050Z",
"structure_string": "Zr4 O8\n1.0\n0.000000 5.173242 -0.035591\n5.260571 0.000000 0.000000\n0.000000 -0.898774 -5.267202\nZr O\n4 8\ndirect\n0.276666 0.041712 0.209657 Zr\n0.276667 0.458287 0.709657 Zr\n0.723334 0.541712 0.290342 Zr\n0.723334 0.958287 0.790342 Zr\n0.928410 0.838130 0.160291 O\n0.928410 0.661869 0.660291 O\n0.448209 0.742076 0.979693 O\n0.551791 0.242076 0.520307 O\n0.448209 0.757924 0.479693 O\n0.551791 0.257924 0.020307 O\n0.071590 0.338131 0.339708 O\n0.071591 0.161869 0.839708 O\n",
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{
"id": "jvasp-74976",
"created_at": "2022-09-04T14:35:43.665559Z",
"updated_at": "2022-09-04T14:35:43.665586Z",
"structure_string": "Be2 Ga1 Mo1\n1.0\n-1.703578 1.703578 4.120954\n1.703578 -1.703578 4.120954\n1.703578 1.703578 -4.120954\nBe Ga Mo\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.500000 0.500000 0.000000 Ga\n0.750000 0.250000 0.500000 Mo\n",
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{
"id": "jvasp-50873",
"created_at": "2022-09-04T14:36:08.276010Z",
"updated_at": "2022-09-04T14:36:08.276027Z",
"structure_string": "Li4 H4 Se2 O10\n1.0\n0.000000 5.828242 -0.076199\n5.048354 0.000000 0.000000\n0.000000 -2.035963 -8.103081\nLi H Se O\n4 4 2 10\ndirect\n0.322897 0.962099 -0.003422 Li\n0.860234 0.458838 0.421623 Li\n0.139767 0.958838 0.578377 Li\n0.677103 0.462100 0.003423 Li\n0.331511 0.911484 0.351263 H\n0.513842 0.598972 0.511965 H\n0.486158 0.098972 0.488035 H\n0.668489 0.411485 0.648738 H\n0.878533 0.961672 0.202713 Se\n0.121467 0.461672 0.797287 Se\n0.400506 0.926547 0.471574 O\n0.134932 0.894556 0.155164 O\n0.599495 0.426548 0.528426 O\n0.652657 0.828754 0.066310 O\n0.168034 0.787949 0.789558 O\n0.110363 0.338067 0.609786 O\n0.889637 0.838067 0.390214 O\n0.831966 0.287949 0.210442 O\n0.347343 0.328755 0.933690 O\n0.865068 0.394556 0.844836 O\n",
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],
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"density_atomic": 0.08361190764624182,
"volume": 239.2003790251873,
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"formula_full": "Li4 H4 Se2 O10",
"formula_reduced": "Li2H2SeO5",
"formula_anonymous": "AB2C2D5",
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}
]
}