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{
"id": "jvasp-112600",
"created_at": "2022-09-04T14:38:41.247188Z",
"updated_at": "2022-09-04T14:38:41.247215Z",
"structure_string": "Ca4 Y4 B4 O16\n1.0\n3.574511 -0.000000 0.000000\n0.000000 9.641301 0.000000\n-0.000000 -0.000000 10.471758\nCa Y B O\n4 4 4 16\ndirect\n0.250000 0.669042 0.083501 Ca\n0.750000 0.330958 0.916499 Ca\n0.750000 0.169042 0.416499 Ca\n0.250000 0.830958 0.583501 Ca\n0.250000 0.087455 0.112453 Y\n0.750000 0.912545 0.887547 Y\n0.750000 0.587455 0.387547 Y\n0.250000 0.412545 0.612454 Y\n0.250000 0.131154 0.699908 B\n0.750000 0.868846 0.300092 B\n0.750000 0.631154 0.800092 B\n0.250000 0.368846 0.199908 B\n0.750000 0.385245 0.492590 O\n0.250000 0.614755 0.507410 O\n0.250000 0.147543 0.567203 O\n0.750000 0.852457 0.432797 O\n0.750000 0.647543 0.932797 O\n0.250000 0.352457 0.067203 O\n0.250000 0.250043 0.775840 O\n0.750000 0.498985 0.748050 O\n0.750000 0.750043 0.724160 O\n0.250000 0.249957 0.275840 O\n0.250000 0.998985 0.751950 O\n0.750000 0.001015 0.248050 O\n0.750000 0.114755 0.992590 O\n0.250000 0.501015 0.251950 O\n0.750000 0.749957 0.224160 O\n0.250000 0.885245 0.007410 O\n",
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{
"id": "jvasp-85748",
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"structure_string": "Yb2 Mo2 Cl2 O8\n1.0\n6.405474 0.455401 1.471731\n2.307677 5.992672 1.471731\n-0.071048 -0.052578 6.892854\nYb Mo Cl O\n2 2 2 8\ndirect\n0.279144 0.279144 0.861416 Yb\n0.720856 0.720855 0.138583 Yb\n0.353612 0.353611 0.278902 Mo\n0.646388 0.646388 0.721097 Mo\n-0.022924 -0.022924 0.868078 Cl\n0.022924 0.022924 0.131922 Cl\n0.504582 0.108939 0.146882 O\n0.485014 0.485014 0.752649 O\n0.108939 0.504582 0.146882 O\n0.514986 0.514986 0.247351 O\n0.495418 0.891060 0.853117 O\n0.891060 0.495418 0.853117 O\n0.274138 0.274137 0.533520 O\n0.725862 0.725862 0.466479 O\n",
"nsites": 14,
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"density_atomic": 0.05421298886267092,
"volume": 258.2406964401826,
"volume_molar": 11.108298742308648,
"formula_full": "Yb2 Mo2 Cl2 O8",
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"spacegroup": 12
},
{
"id": "jvasp-116897",
"created_at": "2022-09-04T14:38:47.694725Z",
"updated_at": "2022-09-04T14:38:47.694748Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.924394 0.000020 -0.000023\n-0.000021 6.358216 0.000738\n0.000047 -0.001065 9.388737\nLi Mn P O\n4 4 4 16\ndirect\n0.018583 0.250012 0.666337 Li\n0.481418 0.249999 0.166337 Li\n0.981415 0.750001 0.333660 Li\n0.518585 0.749989 0.833660 Li\n0.999979 0.500017 0.000010 Mn\n0.499980 0.499978 0.499986 Mn\n0.000013 0.000016 0.999989 Mn\n0.500028 0.999977 0.500014 Mn\n0.478455 0.750004 0.179521 P\n0.021546 0.750005 0.679521 P\n0.521537 0.249997 0.820480 P\n0.978463 0.249995 0.320480 P\n0.151719 0.548530 0.618771 O\n0.348286 0.548531 0.118770 O\n0.651706 0.451471 0.881232 O\n0.848298 0.451469 0.381234 O\n0.651699 0.048520 0.881232 O\n0.848297 0.048521 0.381230 O\n0.789044 0.750002 0.144499 O\n0.583719 0.249999 0.655040 O\n0.210946 0.250001 0.855499 O\n0.289054 0.249998 0.355498 O\n0.083717 0.750002 0.844962 O\n0.416284 0.750000 0.344961 O\n0.348284 0.951480 0.118774 O\n0.916281 0.250000 0.155041 O\n0.710954 0.750000 0.644499 O\n0.151712 0.951481 0.618772 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
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},
{
"id": "jvasp-96750",
"created_at": "2022-09-04T14:36:15.811286Z",
"updated_at": "2022-09-04T14:36:15.811306Z",
"structure_string": "Na4 Co4 P4 O16\n1.0\n5.017930 0.000000 0.000000\n0.000000 6.795420 0.000000\n0.000000 0.000000 8.912388\nNa Co P O\n4 4 4 16\ndirect\n0.029728 0.750000 0.647195 Na\n0.970272 0.250000 0.352805 Na\n0.529728 0.250000 0.852805 Na\n0.470272 0.750000 0.147195 Na\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.536007 0.750000 0.823315 P\n0.963993 0.750000 0.323315 P\n0.463993 0.250000 0.176685 P\n0.036007 0.250000 0.676685 P\n0.255709 0.750000 0.382728 O\n0.755709 0.250000 0.117273 O\n0.182215 0.435897 0.620668 O\n0.550873 0.750000 0.647093 O\n0.050873 0.250000 0.852908 O\n0.449127 0.250000 0.352907 O\n0.949127 0.750000 0.147093 O\n0.682215 0.935897 0.879333 O\n0.182215 0.064103 0.620668 O\n0.317785 0.435897 0.120668 O\n0.817785 0.564103 0.379332 O\n0.317785 0.064103 0.120668 O\n0.817785 0.935897 0.379332 O\n0.682215 0.564103 0.879333 O\n0.244291 0.750000 0.882728 O\n0.744291 0.250000 0.617273 O\n",
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"formula_full": "Na4 Co4 P4 O16",
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{
"id": "jvasp-111898",
"created_at": "2022-09-04T14:38:48.320372Z",
"updated_at": "2022-09-04T14:38:48.320397Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n4.722610 0.011478 0.000058\n-0.015163 6.276704 0.000100\n-0.000366 0.000025 10.122512\nLi Cr P O\n4 4 4 16\ndirect\n0.251257 0.270136 0.297596 Li\n0.748748 0.729860 0.797601 Li\n0.751230 0.229841 0.796540 Li\n0.248772 0.770161 0.296534 Li\n0.794943 0.501987 0.078688 Cr\n0.205060 0.498016 0.578686 Cr\n0.294902 -0.001930 0.015451 Cr\n0.705100 0.001926 0.515450 Cr\n0.662896 0.521496 0.388939 P\n0.337100 0.478506 0.888941 P\n0.162924 0.978500 0.705191 P\n0.837077 0.021496 0.205191 P\n0.989242 0.515286 0.397495 O\n0.010756 0.484717 0.897495 O\n0.447811 0.488380 0.743820 O\n0.552188 0.511617 0.243816 O\n0.530669 0.728141 0.447912 O\n0.469333 0.271862 0.947921 O\n0.030712 0.771825 0.646257 O\n0.052173 0.988484 0.850301 O\n-0.020882 0.830759 0.131080 O\n0.020873 0.169239 0.631076 O\n0.489272 0.984702 0.696653 O\n0.510732 0.015292 0.196652 O\n0.520841 0.330718 0.463002 O\n0.947829 0.011515 0.350300 O\n0.969289 0.228167 0.146251 O\n0.479152 0.669285 0.962999 O\n",
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],
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"formula_full": "Li4 Cr4 P4 O16",
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"spacegroup": 19
},
{
"id": "jvasp-57352",
"created_at": "2022-09-04T14:37:43.102508Z",
"updated_at": "2022-09-04T14:37:43.102529Z",
"structure_string": "Er2 Mo2 Cl2 O8\n1.0\n6.045192 0.006688 1.519974\n1.764959 5.781808 1.519974\n0.013349 0.009894 6.813846\nEr Mo Cl O\n2 2 2 8\ndirect\n0.221791 0.221790 0.890903 Er\n0.778209 0.778210 0.109097 Er\n0.637471 0.637470 0.730273 Mo\n0.362529 0.362529 0.269727 Mo\n0.009031 0.009030 0.236977 Cl\n0.990969 0.990969 0.763023 Cl\n0.509221 0.892334 0.845601 O\n0.490779 0.107666 0.154399 O\n0.107666 0.490779 0.154399 O\n0.543706 0.543706 0.199277 O\n0.294987 0.294987 0.537900 O\n0.892334 0.509221 0.845601 O\n0.705013 0.705013 0.462100 O\n0.456294 0.456294 0.800722 O\n",
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],
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"volume": 237.89651798752476,
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"formula_full": "Er2 Mo2 Cl2 O8",
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},
{
"id": "jvasp-42676",
"created_at": "2022-09-04T14:36:12.784293Z",
"updated_at": "2022-09-04T14:36:12.784319Z",
"structure_string": "Li2 Cu2 Sb2 O8\n1.0\n6.104366 -0.000000 -0.000000\n3.052182 5.465155 0.327464\n3.052182 2.130454 5.043442\nLi Cu Sb O\n2 2 2 8\ndirect\n0.094680 0.155321 0.155321 Li\n0.905322 0.844678 0.844678 Li\n0.500000 -0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.000000 0.499999 0.499999 Sb\n0.500001 0.499999 0.499999 Sb\n0.244275 0.284344 0.284344 O\n0.235414 0.280946 0.748226 O\n0.235414 0.748226 0.280947 O\n0.687038 0.284344 0.284344 O\n0.312963 0.715655 0.715655 O\n0.764587 0.719052 0.251773 O\n0.764587 0.251773 0.719052 O\n0.755726 0.715655 0.715655 O\n",
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{
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"created_at": "2022-09-04T14:38:42.550418Z",
"updated_at": "2022-09-04T14:38:42.550442Z",
"structure_string": "Na2 La2 Ag2 Te8\n1.0\n4.471027 -0.000000 0.000000\n0.000000 4.471959 0.000000\n0.000000 -0.000000 20.787280\nNa La Ag Te\n2 2 2 8\ndirect\n-0.000000 0.500000 0.133550 Na\n0.500000 0.000000 0.866450 Na\n-0.000000 0.500000 0.602654 La\n0.500000 0.000000 0.397346 La\n0.500000 0.500000 0.000015 Ag\n0.000000 0.000000 -0.000015 Ag\n0.500000 0.500000 0.272137 Te\n0.000000 0.000000 0.727863 Te\n-0.000000 0.500000 0.441129 Te\n0.500000 0.000000 0.558871 Te\n0.500000 0.500000 0.727887 Te\n0.000000 0.000000 0.272113 Te\n-0.000000 0.500000 0.909986 Te\n0.500000 0.000000 0.090014 Te\n",
"nsites": 14,
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],
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{
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"created_at": "2022-09-04T14:35:41.678335Z",
"updated_at": "2022-09-04T14:35:41.678353Z",
"structure_string": "Re2 Pb2 Cl2 O8\n1.0\n4.443643 0.000000 0.000000\n0.000000 5.754104 0.000000\n0.000000 0.000000 9.458390\nRe Pb Cl O\n2 2 2 8\ndirect\n0.245928 0.000000 0.130013 Re\n0.745928 0.500000 0.869987 Re\n0.710351 0.500000 0.324173 Pb\n0.210351 0.000000 0.675827 Pb\n0.666544 0.000000 0.460676 Cl\n0.166544 0.500000 0.539324 Cl\n0.640071 0.245313 0.778044 O\n0.140071 0.745312 0.221956 O\n0.629001 0.500000 0.047386 O\n0.637343 0.000000 0.127650 O\n0.640071 0.754687 0.778044 O\n0.140071 0.254687 0.221956 O\n0.129001 0.000000 0.952614 O\n0.137344 0.500000 0.872350 O\n",
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],
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"spacegroup": 31
},
{
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"created_at": "2022-09-04T14:35:47.529494Z",
"updated_at": "2022-09-04T14:35:47.529516Z",
"structure_string": "Li2 Fe2 Sb2 O8\n1.0\n5.980643 0.000000 0.000000\n2.990322 5.434105 -0.009380\n2.990322 1.802525 5.126451\nLi Fe Sb O\n2 2 2 8\ndirect\n0.141642 0.108358 0.108358 Li\n0.858357 0.891642 0.891642 Li\n-0.000000 0.500000 0.500000 Fe\n0.499999 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Sb\n0.499999 0.500000 0.000000 Sb\n0.262503 0.256116 0.256116 O\n0.273843 0.245360 0.706953 O\n0.273843 0.706953 0.245361 O\n0.725265 0.256116 0.256116 O\n0.274734 0.743884 0.743884 O\n0.726156 0.754640 0.293047 O\n0.726156 0.293047 0.754639 O\n0.737496 0.743884 0.743884 O\n",
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],
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"formula_full": "Li2 Fe2 Sb2 O8",
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{
"id": "jvasp-47661",
"created_at": "2022-09-04T14:37:18.919380Z",
"updated_at": "2022-09-04T14:37:18.919406Z",
"structure_string": "Li4 Co4 Sn4 O16\n1.0\n6.047705 0.000000 0.000000\n0.000000 6.047705 -0.000000\n-0.000000 0.000000 8.540879\nLi Co Sn O\n4 4 4 16\ndirect\n0.000000 0.203021 0.000000 Li\n0.000000 0.796980 0.500000 Li\n0.203021 0.000000 0.250000 Li\n0.796980 0.000000 0.750000 Li\n0.253637 0.253637 0.625000 Co\n0.253637 0.746364 0.875000 Co\n0.746364 0.253637 0.375000 Co\n0.746364 0.746364 0.125000 Co\n0.776527 0.500000 0.750000 Sn\n0.500000 0.776527 0.500000 Sn\n0.500000 0.223474 0.000000 Sn\n0.223474 0.500000 0.250000 Sn\n0.747806 0.006769 0.502381 O\n0.747806 0.993232 -0.002381 O\n0.743004 0.482077 0.994722 O\n0.743004 0.517923 0.505278 O\n0.517923 0.743004 0.744722 O\n0.517923 0.256997 0.755278 O\n0.482077 0.743004 0.255278 O\n0.993232 0.747806 0.252381 O\n0.256997 0.517923 0.494722 O\n0.256997 0.482077 0.005278 O\n0.252195 0.006769 0.497619 O\n0.252195 0.993232 0.002381 O\n0.006769 0.252195 0.752381 O\n0.993232 0.252195 0.247619 O\n0.482077 0.256997 0.244722 O\n0.006769 0.747806 0.747619 O\n",
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"formula_full": "Li4 Co4 Sn4 O16",
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{
"id": "jvasp-45929",
"created_at": "2022-09-04T14:38:07.045772Z",
"updated_at": "2022-09-04T14:38:07.045798Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n-4.118552 4.111195 -0.023165\n4.118552 -0.023165 4.111195\n4.118552 4.111195 -0.023165\nLi V Co O\n2 2 2 8\ndirect\n0.500000 0.000001 0.000000 Li\n0.500002 0.500002 0.500000 Li\n0.122900 0.250001 0.127101 V\n0.877104 0.750003 0.872899 V\n0.500001 0.000001 0.500000 Co\n0.000001 0.500001 0.500000 Co\n0.757424 0.009003 0.251578 O\n0.753416 0.499137 0.247451 O\n0.246586 -0.000864 0.254277 O\n0.239421 0.490999 0.251577 O\n0.760583 0.509004 0.748422 O\n0.753416 0.000867 0.745723 O\n0.246588 0.500867 0.752549 O\n0.242579 0.991000 0.748422 O\n",
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],
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"volume_molar": 5.988523807475036,
"formula_full": "Li2 V2 Co2 O8",
"formula_reduced": "LiVCoO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
}
]
}