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{
"id": "jvasp-21175",
"created_at": "2022-09-04T14:38:00.557941Z",
"updated_at": "2022-09-04T14:38:00.557961Z",
"structure_string": "Ba6 Tb2 Ru4 O18\n1.0\n2.967793 -5.140368 -0.000000\n2.967793 5.140368 0.000000\n-0.000000 -0.000000 14.537202\nTb Ba Ru O\n2 6 4 18\ndirect\n0.000000 0.000000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.666667 0.333332 0.404659 Ba\n0.000000 0.000000 0.750000 Ba\n0.333332 0.666667 0.595341 Ba\n0.333332 0.666667 0.904659 Ba\n0.666667 0.333332 0.095341 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333332 0.835185 Ru\n0.333332 0.666667 0.335185 Ru\n0.333332 0.666667 0.164815 Ru\n0.666667 0.333332 0.664815 Ru\n0.509103 0.490896 0.750000 O\n0.490896 0.509103 0.250000 O\n0.018208 0.509103 0.250000 O\n0.509103 0.018208 0.750000 O\n0.823064 0.646127 0.588861 O\n0.646127 0.823064 0.088861 O\n0.176935 0.823064 0.088861 O\n0.823064 0.176935 0.588861 O\n0.823064 0.176935 0.911139 O\n0.176935 0.353872 0.411139 O\n0.646127 0.823064 0.411139 O\n0.176935 0.353872 0.088861 O\n0.176935 0.823064 0.411139 O\n0.981791 0.490896 0.750000 O\n0.823064 0.646127 0.911139 O\n0.353872 0.176935 0.911139 O\n0.353872 0.176935 0.588861 O\n0.490896 0.981791 0.250000 O\n",
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],
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"formula_full": "Ba6 Tb2 Ru4 O18",
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{
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"structure_string": "Te2 Mo4 Se4 S2\n1.0\n3.349620 -0.000010 -0.001784\n-1.674820 2.900864 0.002466\n0.012656 -0.015812 26.560376\nTe Mo Se S\n2 4 4 2\ndirect\n0.332527 0.666185 0.827015 Te\n0.332393 0.666099 0.683835 Te\n0.333967 0.667296 0.007974 Mo\n0.332759 0.665948 0.493302 Mo\n0.667483 0.333947 0.246239 Mo\n0.665801 0.332808 0.755399 Mo\n0.334187 0.667302 0.308941 Se\n0.666055 0.332592 0.430561 Se\n0.666139 0.332644 0.556038 Se\n0.334098 0.667254 0.183514 Se\n0.667250 0.333926 0.950846 S\n0.667346 0.333995 0.065086 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.555967870626859,
"density_atomic": 0.04649696605097056,
"volume": 258.0813549607828,
"volume_molar": 12.95168539254465,
"formula_full": "Te2 Mo4 Se4 S2",
"formula_reduced": "TeMo2Se2S",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 3.1485377166666666,
"spacegroup": 156
},
{
"id": "jvasp-38396",
"created_at": "2022-09-04T14:37:59.507674Z",
"updated_at": "2022-09-04T14:37:59.507710Z",
"structure_string": "Pr2 Zn2 Sb2 O2\n1.0\n4.214562 0.000000 0.000000\n0.000000 4.214562 0.000000\n0.000000 0.000000 9.598576\nPr Zn Sb O\n2 2 2 2\ndirect\n0.000000 0.500000 0.118965 Pr\n0.500000 0.000000 0.881036 Pr\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.683498 Sb\n0.500000 0.000000 0.316502 Sb\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 8,
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"density_atomic": 0.04692219120632271,
"volume": 170.49502153092138,
"volume_molar": 12.83431273173049,
"formula_full": "Pr2 Zn2 Sb2 O2",
"formula_reduced": "PrZnSbO",
"formula_anonymous": "ABCD",
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"spacegroup": 129
},
{
"id": "jvasp-25662",
"created_at": "2022-09-04T14:37:44.805197Z",
"updated_at": "2022-09-04T14:37:44.805218Z",
"structure_string": "K6 Lu2 Si4 O14\n1.0\n2.869925 -4.970855 -0.000000\n2.869925 4.970855 -0.000000\n0.000000 -0.000000 14.017978\nK Lu Si O\n6 2 4 14\ndirect\n0.666666 0.333332 0.909112 K\n0.333332 0.666666 0.090888 K\n0.666666 0.333332 0.590888 K\n0.333332 0.666666 0.409112 K\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.333332 0.666666 0.631074 Si\n0.333332 0.666666 0.868926 Si\n0.666666 0.333332 0.368926 Si\n0.666666 0.333332 0.131074 Si\n0.177018 0.822980 0.594462 O\n0.177018 0.354039 0.905539 O\n0.666666 0.333332 0.250000 O\n0.354039 0.177018 0.094462 O\n0.645960 0.822980 0.594462 O\n0.822980 0.177018 0.405538 O\n0.177018 0.354039 0.594462 O\n0.177018 0.822980 0.905539 O\n0.822980 0.645960 0.094462 O\n0.645960 0.822980 0.905539 O\n0.822980 0.177018 0.094462 O\n0.354039 0.177018 0.405538 O\n0.822980 0.645960 0.405538 O\n0.333332 0.666666 0.750000 O\n",
"nsites": 26,
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"elements": [
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],
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"formula_full": "K6 Lu2 Si4 O14",
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},
{
"id": "jvasp-28675",
"created_at": "2022-09-04T14:37:35.940306Z",
"updated_at": "2022-09-04T14:37:35.940337Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.224911 -0.000006 0.000001\n-1.612460 2.792848 -0.000038\n-0.000002 -0.000434 34.112706\nMo W Se S\n2 2 2 6\ndirect\n0.333309 0.666622 0.096638 Mo\n0.666687 0.333371 0.658154 Mo\n0.333337 0.666667 0.468952 W\n0.666668 0.333340 0.279173 W\n0.666673 0.333340 0.418492 Se\n0.666666 0.333327 0.519411 Se\n0.333352 0.666708 0.325043 S\n0.333363 0.666725 0.703728 S\n0.666632 0.333266 0.051063 S\n0.666652 0.333310 0.142253 S\n0.333318 0.666640 0.233318 S\n0.333345 0.666684 0.612522 S\n",
"nsites": 12,
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"elements": [
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"S"
],
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"density": 4.9175377776440925,
"density_atomic": 0.039057146229449446,
"volume": 307.24210953620286,
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"formula_full": "Mo2 W2 Se2 S6",
"formula_reduced": "MoWSeS3",
"formula_anonymous": "ABCD3",
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"spacegroup": 156
},
{
"id": "jvasp-57362",
"created_at": "2022-09-04T14:37:44.293704Z",
"updated_at": "2022-09-04T14:37:44.293728Z",
"structure_string": "Li2 Ga2 Mo4 O16\n1.0\n6.765386 -0.037497 0.035397\n-1.851125 6.912893 0.005432\n-2.572342 -0.813642 6.763288\nLi Ga Mo O\n2 2 4 16\ndirect\n0.227977 0.552478 0.748058 Li\n0.772025 0.447522 0.251943 Li\n0.401528 0.099438 0.318931 Ga\n0.598474 0.900561 0.681069 Ga\n0.822239 0.963956 0.220413 Mo\n0.177763 0.036043 0.779587 Mo\n0.668798 0.425140 0.711419 Mo\n0.331204 0.574859 0.288581 Mo\n0.314645 0.869079 0.728730 O\n0.908946 0.519146 0.667928 O\n0.091055 0.480854 0.332072 O\n0.885956 0.950489 0.645900 O\n0.519155 0.617204 0.651401 O\n0.114047 0.049511 0.354101 O\n0.480847 0.382796 0.348599 O\n0.685356 0.130921 0.271270 O\n0.284380 0.276083 0.738946 O\n0.582579 0.159164 0.613919 O\n0.417423 0.840836 0.386081 O\n0.251849 0.572150 0.036915 O\n0.765448 0.957231 0.963152 O\n0.234553 0.042769 0.036848 O\n0.715621 0.723915 0.261055 O\n0.748153 0.427850 0.963085 O\n",
"nsites": 24,
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"elements": [
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"Mo",
"O"
],
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"density_atomic": 0.07581697147179887,
"volume": 316.55181596019196,
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"formula_full": "Li2 Ga2 Mo4 O16",
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"formula_anonymous": "ABC2D8",
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"spacegroup": 2
},
{
"id": "jvasp-43187",
"created_at": "2022-09-04T14:37:43.189288Z",
"updated_at": "2022-09-04T14:37:43.189310Z",
"structure_string": "Li2 V2 Fe2 O8\n1.0\n5.715281 -0.000000 -0.000000\n2.857641 4.894214 -0.157878\n2.857641 1.482556 4.666935\nLi V Fe O\n2 2 2 8\ndirect\n0.129570 0.120430 0.120430 Li\n0.870429 0.879570 0.879570 Li\n-0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.499999 0.000000 0.500001 Fe\n0.500000 0.500000 -0.000000 Fe\n0.273377 0.255404 0.255404 O\n0.252339 0.273041 0.722281 O\n0.252340 0.722280 0.273040 O\n0.715814 0.255404 0.255404 O\n0.284185 0.744596 0.744597 O\n0.747660 0.726959 0.277720 O\n0.747659 0.277721 0.726960 O\n0.726622 0.744596 0.744597 O\n",
"nsites": 14,
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],
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"density_atomic": 0.1061568333899219,
"volume": 131.8803467750113,
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"formula_full": "Li2 V2 Fe2 O8",
"formula_reduced": "LiVFeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-9338",
"created_at": "2022-09-04T14:37:53.816348Z",
"updated_at": "2022-09-04T14:37:53.816368Z",
"structure_string": "Al1 Cr1 W2 O8\n1.0\n-4.886746 -0.040198 0.037358\n1.759949 5.384812 0.024822\n-0.435832 -2.578112 -5.846496\nAl Cr W O\n1 1 2 8\ndirect\n0.459509 0.091448 0.596866 Al\n0.974293 0.094711 0.213939 Cr\n0.716537 0.600544 0.401098 W\n0.239518 0.594854 0.060681 W\n0.640353 0.887703 0.646069 O\n0.732467 0.321089 0.490468 O\n0.631021 0.793371 0.200774 O\n0.857989 0.390768 0.094937 O\n0.162051 0.839216 0.980616 O\n0.318756 0.336247 0.800096 O\n0.329474 0.404403 0.279266 O\n0.138130 0.841739 0.413691 O\n",
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],
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"density_atomic": 0.07841180684441573,
"volume": 153.03817732207514,
"volume_molar": 7.68014537906147,
"formula_full": "Al1 Cr1 W2 O8",
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"formula_anonymous": "ABC2D8",
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"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:37:35.384346Z",
"updated_at": "2022-09-04T14:37:35.384378Z",
"structure_string": "Ba3 Mn1 Nb2 O9\n1.0\n2.937845 -5.088497 0.000000\n2.937845 5.088497 0.000000\n0.000000 -0.000000 7.220351\nBa Mn Nb O\n3 1 2 9\ndirect\n0.333332 0.666666 0.334203 Ba\n0.666666 0.333332 0.665797 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mn\n0.333332 0.666666 0.824113 Nb\n0.666666 0.333332 0.175887 Nb\n0.828148 0.656298 0.323748 O\n0.828149 0.171850 0.323748 O\n0.343700 0.171850 0.323748 O\n0.171850 0.828149 0.676252 O\n0.171850 0.343700 0.676252 O\n0.656298 0.828148 0.676252 O\n-0.000001 0.500000 0.000000 O\n0.500000 -0.000001 0.000000 O\n0.499999 0.499999 0.000000 O\n",
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"volume": 215.8771657211138,
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"formula_full": "Ba3 Mn1 Nb2 O9",
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},
{
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"created_at": "2022-09-04T14:38:03.810526Z",
"updated_at": "2022-09-04T14:38:03.810550Z",
"structure_string": "Ca2 C4 S4 N4\n1.0\n5.802483 0.029833 0.076542\n2.249011 5.348986 0.076542\n0.006243 0.004171 7.705466\nCa C S N\n2 4 4 4\ndirect\n0.413714 0.586285 0.750000 Ca\n0.586285 0.413715 0.250000 Ca\n0.747539 0.017607 0.899365 C\n0.017607 0.747540 0.399364 C\n0.252460 0.982393 0.100635 C\n0.982392 0.252460 0.600635 C\n0.860228 0.734331 0.826936 S\n0.265669 0.139771 0.673064 S\n0.139770 0.265669 0.173064 S\n0.734330 0.860230 0.326936 S\n0.659222 0.226972 0.950639 N\n0.226972 0.659223 0.450638 N\n0.773027 0.340777 0.549362 N\n0.340777 0.773028 0.049361 N\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.174409804405528,
"density_atomic": 0.0586665199395144,
"volume": 238.63696047480062,
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"formula_full": "Ca2 C4 S4 N4",
"formula_reduced": "CaC2(SN)2",
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"spacegroup": 15
},
{
"id": "jvasp-57364",
"created_at": "2022-09-04T14:37:44.339160Z",
"updated_at": "2022-09-04T14:37:44.339169Z",
"structure_string": "Ho2 Mo2 Cl2 O8\n1.0\n6.069703 0.004370 1.516555\n1.771509 5.805434 1.516555\n0.012837 0.009512 6.830448\nHo Mo Cl O\n2 2 2 8\ndirect\n0.221725 0.221724 0.891195 Ho\n0.778275 0.778275 0.108804 Ho\n0.637495 0.637494 0.730250 Mo\n0.362506 0.362505 0.269749 Mo\n0.008930 0.008930 0.237531 Cl\n0.991071 0.991069 0.762468 Cl\n0.542895 0.542895 0.200323 O\n0.705122 0.705121 0.462946 O\n0.509668 0.890996 0.845969 O\n0.890997 0.509667 0.845969 O\n0.294878 0.294878 0.537053 O\n0.490333 0.109003 0.154030 O\n0.109003 0.490332 0.154030 O\n0.457105 0.457104 0.799676 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.976551646063367,
"density_atomic": 0.05822211534554275,
"volume": 240.45845666910802,
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"formula_full": "Ho2 Mo2 Cl2 O8",
"formula_reduced": "HoMoClO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 12
},
{
"id": "jvasp-29388",
"created_at": "2022-09-04T14:38:01.870376Z",
"updated_at": "2022-09-04T14:38:01.870395Z",
"structure_string": "Mn2 Sb2 S4 Br2\n1.0\n3.639706 -0.000000 -0.000000\n-1.819853 6.261624 -0.161851\n-0.000000 -0.095943 8.856506\nMn Sb S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.707434 0.414867 0.789683 Sb\n0.292567 0.585132 0.210318 Sb\n0.620922 0.241844 0.045274 S\n0.057620 0.115240 0.750324 S\n0.379080 0.758156 0.954727 S\n0.942382 0.884760 0.249676 S\n0.371924 0.743846 0.550691 Br\n0.628078 0.256154 0.449309 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.278704617725789,
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"volume": 201.78741914998938,
"volume_molar": 12.151922417183556,
"formula_full": "Mn2 Sb2 S4 Br2",
"formula_reduced": "MnSbS2Br",
"formula_anonymous": "ABCD2",
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"spacegroup": 12
}
]
}