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{
"id": "jvasp-40665",
"created_at": "2022-09-04T14:38:03.390695Z",
"updated_at": "2022-09-04T14:38:03.390725Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.317198 -0.000000 0.000000\n-0.000000 8.594108 0.000000\n0.000000 0.000000 9.104154\nLi Mn P O\n4 4 4 16\ndirect\n0.250000 0.126338 0.898128 Li\n0.750000 0.626338 0.601871 Li\n0.250000 0.373662 0.398128 Li\n0.750000 0.873662 0.101871 Li\n0.250000 0.374324 0.101664 Mn\n0.750000 0.874324 0.398336 Mn\n0.250000 0.125676 0.601664 Mn\n0.750000 0.625676 0.898335 Mn\n0.250000 0.029146 0.244567 P\n0.750000 0.529146 0.255433 P\n0.250000 0.470854 0.744567 P\n0.750000 0.970854 0.755432 P\n0.988275 0.426193 0.255736 O\n0.750000 0.633964 0.115715 O\n0.250000 0.133963 0.384285 O\n0.011726 0.926193 0.244264 O\n0.488274 0.926193 0.244264 O\n0.750000 0.633421 0.394116 O\n0.250000 0.366579 0.605884 O\n0.488274 0.573808 0.744263 O\n0.988275 0.073808 0.755736 O\n0.750000 0.866037 0.615715 O\n0.250000 0.366037 0.884285 O\n0.011726 0.573808 0.744263 O\n0.511726 0.426193 0.255736 O\n0.750000 0.866579 0.894115 O\n0.511726 0.073808 0.755736 O\n0.250000 0.133421 0.105884 O\n",
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{
"id": "jvasp-16652",
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"structure_string": "Co1 Si1 Cu2 S4\n1.0\n4.734308 -0.000000 -2.151971\n-0.978174 4.632154 -2.151971\n0.055151 0.068014 6.405027\nCo Si Cu S\n1 1 2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.500001 0.500000 0.000000 Si\n0.750000 0.249999 0.500000 Cu\n0.250000 0.749999 0.500000 Cu\n0.138810 0.621944 0.760755 S\n0.621945 0.138809 0.760755 S\n0.861192 0.861190 0.239246 S\n0.378055 0.378054 0.239246 S\n",
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"formula_full": "Co1 Si1 Cu2 S4",
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{
"id": "jvasp-47370",
"created_at": "2022-09-04T14:38:02.005089Z",
"updated_at": "2022-09-04T14:38:02.005116Z",
"structure_string": "Li8 Mn1 O5 F1\n1.0\n5.261840 0.009645 -0.006318\n-2.137986 4.819287 0.009325\n-2.484537 -1.189485 5.063509\nLi Mn O F\n8 1 5 1\ndirect\n0.243442 0.470970 0.359016 Li\n0.122575 0.229395 0.653989 Li\n0.406001 0.886085 0.643481 Li\n0.710059 0.359517 0.008161 Li\n0.318639 0.674875 0.975808 Li\n0.578462 0.097769 0.347622 Li\n0.901859 0.795154 0.369414 Li\n0.757486 0.520037 0.653313 Li\n0.955631 0.966269 0.977690 Mn\n0.491964 0.577607 0.759280 O\n0.870227 0.108804 0.236722 O\n0.167683 0.777052 0.232434 O\n0.813148 0.204505 0.752879 O\n0.114778 0.885947 0.753918 O\n0.548041 0.446022 0.276277 F\n",
"nsites": 15,
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"elements": [
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"F"
],
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"density": 2.707332876557199,
"density_atomic": 0.11675613683958179,
"volume": 128.47290434599932,
"volume_molar": 5.157879425450823,
"formula_full": "Li8 Mn1 O5 F1",
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"formula_anonymous": "ABC5D8",
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"spacegroup": 1
},
{
"id": "jvasp-29084",
"created_at": "2022-09-04T14:37:43.918900Z",
"updated_at": "2022-09-04T14:37:43.918925Z",
"structure_string": "Te4 Mo3 W1 S4\n1.0\n3.366220 0.000000 0.000000\n-1.683110 2.915079 -0.006221\n0.000000 -0.076715 32.827622\nTe Mo W S\n4 3 1 4\ndirect\n0.664940 0.329879 0.013907 Te\n0.666485 0.332969 0.417641 Te\n0.668208 0.336413 0.129332 Te\n0.669171 0.338341 0.533129 Te\n0.333207 0.666415 0.071552 Mo\n0.334471 0.668940 0.475391 Mo\n0.666663 0.333324 0.274225 Mo\n0.665510 0.331021 0.681741 W\n0.334486 0.668973 0.320225 S\n0.333569 0.667139 0.728002 S\n0.332336 0.664673 0.228176 S\n0.330952 0.661907 0.635426 S\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.03725213456815634,
"volume": 322.129191766041,
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"formula_full": "Te4 Mo3 W1 S4",
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"formula_anonymous": "AB3C4D4",
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{
"id": "jvasp-36717",
"created_at": "2022-09-04T14:37:57.467459Z",
"updated_at": "2022-09-04T14:37:57.467485Z",
"structure_string": "Sr1 Ta2 H2 O7\n1.0\n3.908004 0.000000 -0.703336\n-0.126582 3.905954 -0.703336\n-0.247358 -0.255505 9.834433\nSr Ta H O\n1 2 2 7\ndirect\n0.000000 0.000000 0.000000 Sr\n0.610003 0.610003 0.220007 Ta\n0.389995 0.389995 0.779992 Ta\n0.761518 0.761517 0.523035 H\n0.238481 0.238481 0.476963 H\n0.500000 0.499999 -0.000000 O\n0.289869 0.289868 0.579739 O\n0.710130 0.710129 0.420260 O\n0.401691 0.901689 0.803381 O\n0.901690 0.401690 0.803381 O\n0.098309 0.598308 0.196618 O\n0.598308 0.098308 0.196618 O\n",
"nsites": 12,
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"elements": [
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"O"
],
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"density_atomic": 0.08069236004370424,
"volume": 148.71296357549355,
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"formula_full": "Sr1 Ta2 H2 O7",
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"formula_anonymous": "AB2C2D7",
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},
{
"id": "jvasp-13178",
"created_at": "2022-09-04T14:37:42.351787Z",
"updated_at": "2022-09-04T14:37:42.351809Z",
"structure_string": "Li1 Cr1 P2 O7\n1.0\n5.122770 -0.020546 -0.760944\n1.247234 4.968663 0.760944\n-0.001154 0.001485 4.490519\nLi Cr P O\n1 1 2 7\ndirect\n0.749334 0.749333 0.000000 Li\n0.121173 0.121174 0.000000 Cr\n0.252511 0.669399 0.590164 P\n0.669399 0.252510 0.409836 P\n0.126453 0.460361 0.743132 O\n0.068704 0.815976 0.284038 O\n0.347359 0.851146 0.803820 O\n0.532435 0.532435 0.500000 O\n0.851147 0.347359 0.196181 O\n0.460360 0.126454 0.256868 O\n0.815977 0.068704 0.715963 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cr-Li-O-P",
"density": 3.3802431862541797,
"density_atomic": 0.09615205057105657,
"volume": 114.40213635247412,
"volume_molar": 6.263143348721019,
"formula_full": "Li1 Cr1 P2 O7",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
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"spacegroup": 5
},
{
"id": "jvasp-46920",
"created_at": "2022-09-04T14:38:01.807857Z",
"updated_at": "2022-09-04T14:38:01.807871Z",
"structure_string": "Li4 V2 O6 F2\n1.0\n5.010989 -0.026979 -0.009070\n-1.937450 4.788662 -0.049315\n-0.139462 -0.226766 5.710526\nLi V O F\n4 2 6 2\ndirect\n0.821223 0.474227 0.874602 Li\n0.763154 0.488040 0.377157 Li\n0.276981 0.526532 0.600047 Li\n0.233919 0.010761 0.376736 Li\n0.696460 0.925958 0.134819 V\n0.271384 0.071410 0.871935 V\n0.967405 0.783566 0.111770 O\n0.517805 0.220123 0.119133 O\n0.471364 0.254310 0.649855 O\n0.507846 0.754946 0.357600 O\n0.465658 0.783227 0.890147 O\n0.018742 0.217950 0.891826 O\n0.978230 0.240196 0.364760 F\n0.025108 0.744107 0.632840 F\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10244054367539643,
"volume": 136.66463977740912,
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"formula_full": "Li4 V2 O6 F2",
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},
{
"id": "jvasp-23779",
"created_at": "2022-09-04T14:37:43.585780Z",
"updated_at": "2022-09-04T14:37:43.585802Z",
"structure_string": "Ba6 In2 Ru4 O18\n1.0\n2.932141 -5.078618 0.000000\n2.932141 5.078618 -0.000000\n-0.000000 -0.000000 14.431373\nBa In Ru O\n6 2 4 18\ndirect\n0.333333 0.666667 0.588361 Ba\n0.666667 0.333333 0.088361 Ba\n0.666667 0.333333 0.411639 Ba\n0.333333 0.666667 0.911639 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.333333 0.666667 0.162657 Ru\n0.666667 0.333333 0.662657 Ru\n0.666667 0.333333 0.837342 Ru\n0.333333 0.666667 0.337343 Ru\n0.025111 0.512556 0.250000 O\n0.974888 0.487444 0.750000 O\n0.512556 0.487444 0.750000 O\n0.487444 0.974888 0.250000 O\n0.173445 0.346890 0.414585 O\n0.826555 0.173444 0.914585 O\n0.346890 0.173445 0.914585 O\n0.653110 0.826555 0.414585 O\n0.653110 0.826555 0.085415 O\n0.826555 0.653110 0.585415 O\n0.826555 0.173444 0.585415 O\n0.826555 0.653110 0.914585 O\n0.346890 0.173445 0.585415 O\n0.487444 0.512556 0.250000 O\n0.173445 0.346890 0.085415 O\n0.173444 0.826555 0.085415 O\n0.173444 0.826555 0.414585 O\n0.512556 0.025111 0.750000 O\n",
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],
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"density_atomic": 0.06979964421758185,
"volume": 429.80161770571453,
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"formula_full": "Ba6 In2 Ru4 O18",
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"formula_anonymous": "AB2C3D9",
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"spacegroup": 194
},
{
"id": "jvasp-29582",
"created_at": "2022-09-04T14:38:01.779874Z",
"updated_at": "2022-09-04T14:38:01.779913Z",
"structure_string": "Cd4 Hg4 As4 Br4\n1.0\n4.775161 0.000000 0.000000\n0.000000 11.071190 -0.000000\n0.000000 -0.000000 9.617108\nCd Hg As Br\n4 4 4 4\ndirect\n0.000000 0.924757 0.713109 Cd\n0.000000 0.575243 0.713109 Cd\n0.000000 0.075243 0.286891 Cd\n0.000000 0.424757 0.286891 Cd\n0.500000 0.250000 0.731715 Hg\n0.500000 0.750000 0.268285 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.000000 0.000000 Hg\n0.500000 0.020869 0.735428 As\n0.500000 0.979131 0.264572 As\n0.500000 0.479131 0.735428 As\n0.500000 0.520869 0.264572 As\n0.000000 0.250000 0.489586 Br\n0.000000 0.750000 0.510414 Br\n0.000000 0.750000 0.928719 Br\n0.000000 0.250000 0.071281 Br\n",
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},
{
"id": "jvasp-25655",
"created_at": "2022-09-04T14:37:43.940902Z",
"updated_at": "2022-09-04T14:37:43.940934Z",
"structure_string": "P4 Cl8 O4 F4\n1.0\n0.000000 9.114311 -0.020491\n5.491430 0.000000 0.000000\n0.000000 -4.088694 -8.377938\nP Cl O F\n4 8 4 4\ndirect\n0.445969 0.360792 0.776875 P\n0.554031 0.639208 0.223125 P\n0.945969 0.139208 0.776875 P\n0.054031 0.860792 0.223125 P\n0.606123 0.814698 0.427593 Cl\n0.893878 0.314698 0.572407 Cl\n0.880603 0.099427 0.197121 Cl\n0.393878 0.185302 0.572407 Cl\n0.119397 0.900573 0.802879 Cl\n0.106123 0.685302 0.427593 Cl\n0.619397 0.599427 0.802879 Cl\n0.380603 0.400573 0.197121 Cl\n0.804224 0.038037 0.791314 O\n0.695776 0.538037 0.208686 O\n0.304224 0.461963 0.791314 O\n0.195776 0.961963 0.208686 O\n0.461744 0.839288 0.096091 F\n0.538256 0.160712 0.903909 F\n0.961744 0.660712 0.096091 F\n0.038256 0.339288 0.903909 F\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.04764390064293642,
"volume": 419.7809106749776,
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"formula_full": "P4 Cl8 O4 F4",
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},
{
"id": "jvasp-109357",
"created_at": "2022-09-04T14:38:03.042188Z",
"updated_at": "2022-09-04T14:38:03.042217Z",
"structure_string": "Sr1 Pr1 Mn1 O4\n1.0\n3.672986 -0.029491 -5.794793\n-0.334218 3.657868 -5.794793\n0.027137 0.029491 6.860737\nSr Pr Mn O\n1 1 1 4\ndirect\n0.642604 0.642604 0.000001 Sr\n0.359777 0.359777 0.000001 Pr\n0.003127 0.003127 0.000000 Mn\n0.834899 0.834899 0.000002 O\n0.172131 0.172131 0.000000 O\n0.993732 0.493731 0.500002 O\n0.493731 0.993732 0.500002 O\n",
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],
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"density_atomic": 0.07496807358934839,
"volume": 93.3730808976606,
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"formula_full": "Sr1 Pr1 Mn1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-58318",
"created_at": "2022-09-04T14:37:35.707811Z",
"updated_at": "2022-09-04T14:37:35.707822Z",
"structure_string": "Ca1 Cu3 Ru4 O12\n1.0\n6.083207 0.000000 -2.150738\n-3.041603 5.268211 -2.150738\n-0.000000 -0.000000 6.452214\nCa Cu Ru O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500001 0.500000 -0.000000 Cu\n0.500000 -0.000000 -0.000000 Ru\n0.000000 0.500000 -0.000000 Ru\n0.500001 0.500000 0.499999 Ru\n0.000000 0.000000 0.500000 Ru\n0.173461 0.866567 0.693106 O\n0.133433 0.306893 0.826539 O\n0.693107 0.173460 0.866566 O\n0.519647 0.693106 0.826539 O\n0.826540 0.133433 0.306893 O\n0.866568 0.693106 0.173460 O\n0.480354 0.306893 0.173460 O\n0.173461 0.480354 0.306893 O\n0.693107 0.826540 0.519646 O\n0.306894 0.826540 0.133433 O\n0.306894 0.173460 0.480353 O\n0.826540 0.519646 0.693106 O\n",
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],
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"density": 6.641164021713692,
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"volume": 206.778089737091,
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"formula_full": "Ca1 Cu3 Ru4 O12",
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}
]
}