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{
"id": "jvasp-47600",
"created_at": "2022-09-04T14:38:13.200598Z",
"updated_at": "2022-09-04T14:38:13.200614Z",
"structure_string": "Li4 V4 Co4 O16\n1.0\n5.866814 -0.000000 -0.000000\n0.000000 5.866814 -0.000000\n0.000000 -0.000000 8.132097\nLi V Co O\n4 4 4 16\ndirect\n-0.000004 0.241303 0.000000 Li\n0.000004 0.758696 0.500000 Li\n0.241303 0.000004 0.250000 Li\n0.758696 -0.000004 0.750000 Li\n0.220520 0.500002 0.249998 V\n0.499998 0.220520 -0.000002 V\n0.500002 0.779479 0.499998 V\n0.779479 0.499998 0.749998 V\n0.743967 0.743966 0.124997 Co\n0.743966 0.256032 0.374997 Co\n0.256033 0.743967 0.874998 Co\n0.256032 0.256033 0.624997 Co\n0.730531 0.977437 0.493240 O\n0.730525 0.022561 0.006756 O\n0.733515 0.488794 0.981295 O\n0.733515 0.511204 0.518701 O\n0.511205 0.733515 0.731295 O\n0.511204 0.266485 0.768701 O\n0.488796 0.733515 0.268701 O\n0.022563 0.730531 0.243240 O\n0.266484 0.511205 0.481295 O\n0.266485 0.488796 0.018700 O\n0.269474 0.977438 0.506756 O\n0.269469 0.022563 0.993240 O\n0.977437 0.269469 0.743240 O\n0.022561 0.269474 0.256756 O\n0.488794 0.266484 0.231295 O\n0.977438 0.730525 0.756756 O\n",
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{
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"created_at": "2022-09-04T14:38:07.260036Z",
"updated_at": "2022-09-04T14:38:07.260066Z",
"structure_string": "Li4 Mn4 V4 O16\n1.0\n5.956116 0.000000 0.000000\n0.000000 5.956116 0.000000\n0.000000 -0.000000 8.189684\nLi Mn V O\n4 4 4 16\ndirect\n0.000000 0.244467 0.000000 Li\n0.000000 0.755534 0.500000 Li\n0.244467 0.000000 0.250000 Li\n0.755534 0.000000 0.750000 Li\n0.253908 0.253908 0.625000 Mn\n0.253908 0.746093 0.875000 Mn\n0.746093 0.253908 0.375000 Mn\n0.746093 0.746093 0.125000 Mn\n0.777070 0.500000 0.750000 V\n0.500000 0.777070 0.500000 V\n0.500000 0.222931 0.000000 V\n0.222931 0.500000 0.250000 V\n0.730306 0.969392 0.492465 O\n0.730306 0.030609 0.007534 O\n0.731601 0.486638 0.979448 O\n0.731601 0.513363 0.520552 O\n0.513363 0.731601 0.729448 O\n0.513363 0.268399 0.770551 O\n0.486638 0.731601 0.270552 O\n0.030609 0.730306 0.242465 O\n0.268399 0.513363 0.479448 O\n0.268399 0.486638 0.020552 O\n0.269695 0.969392 0.507534 O\n0.269695 0.030609 0.992465 O\n0.969392 0.269695 0.742465 O\n0.030609 0.269695 0.257534 O\n0.486638 0.268399 0.229448 O\n0.969392 0.730306 0.757534 O\n",
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],
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"formula_full": "Li4 Mn4 V4 O16",
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-47105",
"created_at": "2022-09-04T14:38:04.360486Z",
"updated_at": "2022-09-04T14:38:04.360497Z",
"structure_string": "Li1 Mn1 P1 O4\n1.0\n0.000000 4.825903 -0.000000\n2.412950 -2.412950 3.761581\n4.825903 -0.000000 0.000000\nLi Mn P O\n1 1 1 4\ndirect\n0.500000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.750000 0.500000 0.750000 P\n0.451534 0.264231 0.060983 O\n0.674788 0.735769 0.451534 O\n0.812697 0.264231 0.674788 O\n0.060983 0.735769 0.812697 O\n",
"nsites": 7,
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"elements": [
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"O"
],
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"density_atomic": 0.0799043540643659,
"volume": 87.60473796410696,
"volume_molar": 7.536686618039542,
"formula_full": "Li1 Mn1 P1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"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",
"nsites": 14,
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"density_atomic": 0.10056135624747793,
"volume": 139.21848831818156,
"volume_molar": 5.988523807475036,
"formula_full": "Li2 V2 Co2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-51066",
"created_at": "2022-09-04T14:38:17.059897Z",
"updated_at": "2022-09-04T14:38:17.059924Z",
"structure_string": "K4 Sr4 V4 O16\n1.0\n5.860188 0.000000 0.000000\n0.000000 7.473053 0.000000\n0.000000 0.000000 9.983800\nK Sr V O\n4 4 4 16\ndirect\n0.484529 0.093432 0.577923 K\n0.515471 0.593432 0.922077 K\n0.015471 0.906567 0.077923 K\n0.984530 0.406567 0.422077 K\n0.978395 0.248945 0.801871 Sr\n0.478395 0.251055 0.198130 Sr\n0.521606 0.751055 0.301870 Sr\n0.021605 0.748944 0.698130 Sr\n0.515073 0.024581 0.915793 V\n0.984927 0.975419 0.415793 V\n0.015073 0.475419 0.084207 V\n0.484927 0.524581 0.584207 V\n0.430795 0.749121 0.563235 O\n0.238874 0.016751 0.330871 O\n0.492779 0.427798 0.426005 O\n0.007222 0.572201 0.926005 O\n0.756234 0.058514 0.325787 O\n0.992779 0.072202 0.573995 O\n0.261126 0.983249 0.830872 O\n0.243766 0.558513 0.174213 O\n0.569205 0.249122 0.936765 O\n0.743766 0.941486 0.825787 O\n0.069205 0.250878 0.063235 O\n0.256234 0.441486 0.674213 O\n0.738875 0.483249 0.669129 O\n0.507222 0.927798 0.073995 O\n0.761126 0.516751 0.169129 O\n0.930796 0.750878 0.436765 O\n",
"nsites": 28,
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],
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"density_atomic": 0.06404018056401406,
"volume": 437.22550051231383,
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"formula_full": "K4 Sr4 V4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 19
},
{
"id": "jvasp-117438",
"created_at": "2022-09-04T14:38:27.465755Z",
"updated_at": "2022-09-04T14:38:27.465775Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.832641 -0.000017 0.000031\n0.000030 8.988364 -0.000045\n-0.000038 0.000004 6.198457\nLi Ni P O\n4 4 4 16\ndirect\n0.484337 0.160602 0.749998 Li\n0.984337 0.339400 0.250001 Li\n0.015663 0.660602 0.749999 Li\n0.515662 0.839399 0.250001 Li\n0.000001 0.000000 0.500000 Ni\n0.499996 0.499999 0.500000 Ni\n0.000002 0.000000 0.000000 Ni\n0.499998 0.500000 -0.000000 Ni\n0.521866 0.820977 0.750001 P\n0.021862 0.679022 0.250000 P\n0.978133 0.320977 0.750001 P\n0.478138 0.179022 0.249999 P\n0.156187 0.619245 0.456618 O\n0.156188 0.619246 0.043380 O\n0.843806 0.380751 0.543384 O\n0.843807 0.380751 0.956619 O\n0.343813 0.119246 0.456616 O\n0.343815 0.119246 0.043380 O\n0.081227 0.853152 0.250000 O\n0.294297 0.362616 0.750000 O\n0.418772 0.353150 0.249999 O\n0.918774 0.146847 0.750000 O\n0.205701 0.862616 0.750000 O\n0.705696 0.637384 0.250000 O\n0.656194 0.880752 0.543382 O\n0.794302 0.137384 0.250000 O\n0.581224 0.646845 0.749999 O\n0.656195 0.880751 0.956620 O\n",
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"density_atomic": 0.10399423219383502,
"volume": 269.24570150977945,
"volume_molar": 5.7908411197029865,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-36133",
"created_at": "2022-09-04T14:38:26.713637Z",
"updated_at": "2022-09-04T14:38:26.713659Z",
"structure_string": "Sn4 P4 O16 F4\n1.0\n6.450310 0.000000 0.000000\n0.000000 7.196389 0.000000\n0.000000 0.000000 7.809678\nSn P O F\n4 4 16 4\ndirect\n0.750000 0.252137 0.876256 Sn\n0.750000 0.247863 0.376256 Sn\n0.250000 0.747863 0.123744 Sn\n0.250000 0.752137 0.623744 Sn\n0.750000 0.865364 0.125208 P\n0.750000 0.634636 0.625208 P\n0.250000 0.134636 0.874793 P\n0.250000 0.365364 0.374792 P\n0.250000 0.484355 0.211010 O\n0.250000 0.015646 0.711010 O\n0.750000 0.515646 0.788990 O\n0.750000 0.984355 0.288990 O\n0.938833 0.765825 0.624881 O\n0.561167 0.734175 0.124881 O\n0.438833 0.234175 0.375119 O\n0.061167 0.265825 0.875120 O\n0.561167 0.765825 0.624881 O\n0.438833 0.265825 0.875120 O\n0.938833 0.734175 0.124881 O\n0.250000 0.485278 0.539381 O\n0.250000 0.014722 0.039380 O\n0.750000 0.514722 0.460620 O\n0.750000 0.985278 0.960620 O\n0.061167 0.234175 0.375119 O\n0.250000 0.649623 0.873657 F\n0.750000 0.350377 0.126343 F\n0.750000 0.149623 0.626343 F\n0.250000 0.850377 0.373657 F\n",
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"formula_full": "Sn4 P4 O16 F4",
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{
"id": "jvasp-117445",
"created_at": "2022-09-04T14:38:27.510073Z",
"updated_at": "2022-09-04T14:38:27.510091Z",
"structure_string": "Li4 V4 O4 F16\n1.0\n5.071488 0.019780 -0.133363\n-0.204619 6.961758 -2.783560\n-0.166650 -0.080659 9.541291\nLi V O F\n4 4 4 16\ndirect\n0.056761 0.611565 0.373957 Li\n0.292330 0.645725 0.764151 Li\n0.016824 0.101269 0.383104 Li\n0.511428 0.145031 0.890676 Li\n0.560037 0.942276 0.496471 V\n0.534777 0.455176 0.477949 V\n0.956400 0.559177 0.004870 V\n0.012362 0.054225 0.006451 V\n0.811259 0.363600 0.410190 O\n0.151700 0.247347 0.001494 O\n0.835030 0.756239 0.002733 O\n0.670229 0.734786 0.490472 O\n0.688531 0.379460 0.914943 F\n0.136639 0.057630 0.189078 F\n0.362283 0.243622 0.484456 F\n0.113049 0.468662 0.820801 F\n0.701693 0.144018 0.086330 F\n0.629519 0.549363 0.678333 F\n0.363547 0.447357 0.305901 F\n0.226432 0.872084 0.404369 F\n0.279293 0.892191 0.909072 F\n0.862379 0.558454 0.189230 F\n0.822875 0.964384 0.824797 F\n0.277893 0.638867 0.090437 F\n0.834586 0.109386 0.579852 F\n0.666311 0.949180 0.320303 F\n0.216403 0.617893 0.563591 F\n0.400740 0.042695 0.673508 F\n",
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"formula_full": "Li4 V4 O4 F16",
"formula_reduced": "LiVOF4",
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{
"id": "jvasp-117439",
"created_at": "2022-09-04T14:38:26.579367Z",
"updated_at": "2022-09-04T14:38:26.579393Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.954649 0.000000 0.000000\n0.000000 6.040665 0.000000\n-0.000000 -0.000000 10.852194\nLi Co Si O\n4 4 4 16\ndirect\n0.352043 0.501408 0.924932 Li\n0.147957 0.501408 0.424932 Li\n0.852043 0.001407 0.575068 Li\n0.647957 0.001407 0.075068 Li\n0.648492 0.247581 0.335902 Co\n0.851508 0.247581 0.835902 Co\n0.351508 0.747582 0.664098 Co\n0.148492 0.747582 0.164098 Co\n0.854030 0.750254 0.829988 Si\n0.645971 0.750254 0.329988 Si\n0.145971 0.250253 0.170011 Si\n0.354029 0.250253 0.670011 Si\n0.185512 0.733423 0.820035 O\n0.725805 0.768968 0.689497 O\n0.314489 0.733423 0.320035 O\n0.774196 0.768968 0.189498 O\n0.761046 0.524282 0.397500 O\n0.738954 0.524282 0.897499 O\n0.275131 0.473839 0.590067 O\n0.261046 0.024282 0.102500 O\n0.685512 0.233423 0.679965 O\n0.225804 0.268968 0.810502 O\n0.274196 0.268968 0.310502 O\n0.814489 0.233423 0.179965 O\n0.724869 0.973839 0.409933 O\n0.238954 0.024282 0.602500 O\n0.224869 0.473839 0.090067 O\n0.775131 0.973839 0.909933 O\n",
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"volume": 324.7993816455119,
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"formula_full": "Li4 Co4 Si4 O16",
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"spacegroup": 33
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{
"id": "jvasp-42723",
"created_at": "2022-09-04T14:38:12.172762Z",
"updated_at": "2022-09-04T14:38:12.172778Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.924124 -0.001429 -0.000317\n0.002010 6.089062 -0.000039\n0.000740 0.000180 9.391747\nLi Fe P O\n4 4 4 16\ndirect\n0.477433 0.249982 0.167508 Li\n0.977433 0.749966 0.332492 Li\n0.022566 0.250033 0.667508 Li\n0.522566 0.750018 0.832492 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.529719 0.250015 0.822068 P\n0.029720 0.750024 0.677933 P\n0.970279 0.249976 0.322067 P\n0.470280 0.749984 0.177932 P\n0.219618 0.250025 0.855460 O\n0.098500 0.750007 0.841998 O\n0.598499 0.250005 0.658001 O\n0.719619 0.750025 0.644539 O\n0.160946 0.541296 0.615132 O\n0.160944 0.958754 0.615143 O\n0.839056 0.041245 0.384857 O\n0.339056 0.541259 0.115141 O\n0.280380 0.249975 0.355461 O\n0.401501 0.749994 0.341999 O\n0.901500 0.249992 0.158001 O\n0.780382 0.749975 0.144540 O\n0.660943 0.458741 0.884858 O\n0.339055 0.958715 0.115133 O\n0.839053 0.458703 0.384868 O\n0.660944 0.041285 0.884866 O\n",
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"formula_full": "Li4 Fe4 P4 O16",
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},
{
"id": "jvasp-45241",
"created_at": "2022-09-04T14:38:04.402067Z",
"updated_at": "2022-09-04T14:38:04.402086Z",
"structure_string": "Li2 Ni2 Sn2 O8\n1.0\n5.885014 -0.003529 -0.002864\n2.939478 5.281449 -0.100999\n2.939165 1.665391 5.012573\nLi Ni Sn O\n2 2 2 8\ndirect\n0.119992 0.126570 0.126548 Li\n0.880007 0.873431 0.873450 Li\n0.000004 0.500000 0.500001 Ni\n0.499998 0.500000 0.499999 Ni\n0.499997 0.000001 0.500002 Sn\n0.499997 0.500004 0.000000 Sn\n0.267311 0.249612 0.249564 O\n0.245098 0.281965 0.705485 O\n0.245185 0.705391 0.282084 O\n0.719443 0.270051 0.270082 O\n0.280557 0.729948 0.729920 O\n0.754901 0.718036 0.294511 O\n0.754816 0.294605 0.717916 O\n0.732690 0.750389 0.750437 O\n",
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"formula_full": "Li2 Ni2 Sn2 O8",
"formula_reduced": "LiNiSnO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.6982683000000005,
"spacegroup": 12
},
{
"id": "jvasp-24915",
"created_at": "2022-09-04T14:38:26.897586Z",
"updated_at": "2022-09-04T14:38:26.897595Z",
"structure_string": "Cu2 As2 Pb2 O8\n1.0\n4.895984 -0.033777 0.044465\n0.540398 5.839303 -0.030531\n2.092024 1.361159 7.613345\nCu As Pb O\n2 2 2 8\ndirect\n0.363868 0.807282 0.995592 Cu\n0.636131 0.192717 0.004409 Cu\n0.580535 0.796308 0.313085 As\n0.419464 0.203691 0.686917 As\n0.071923 0.289655 0.316781 Pb\n0.928076 0.710344 0.683220 Pb\n0.781090 0.030354 0.185981 O\n0.218909 0.969644 0.814020 O\n0.223378 0.378048 0.562391 O\n0.492941 0.371784 0.826900 O\n0.727657 0.091213 0.563326 O\n0.272341 0.908786 0.436675 O\n0.776621 0.621951 0.437610 O\n0.507058 0.628214 0.173101 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cu",
"As",
"Pb",
"O"
],
"chemical_system": "As-Cu-O-Pb",
"density": 6.255510747463308,
"density_atomic": 0.06436987174393807,
"volume": 217.49305413706105,
"volume_molar": 9.355527045254872,
"formula_full": "Cu2 As2 Pb2 O8",
"formula_reduced": "CuAsPbO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.750552431428572,
"spacegroup": 2
}
]
}