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{
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"results": [
{
"id": "jvasp-27052",
"created_at": "2022-09-04T14:38:32.939119Z",
"updated_at": "2022-09-04T14:38:32.939151Z",
"structure_string": "Tl4 P4 Pb4 S16\n1.0\n6.614424 0.000000 0.000000\n0.000000 8.675909 0.000000\n0.000000 0.000000 12.496355\nTl P Pb S\n4 4 4 16\ndirect\n0.750000 0.624803 0.393805 Tl\n0.250000 0.375197 0.606195 Tl\n0.250000 0.124803 0.106195 Tl\n0.750000 0.875197 0.893805 Tl\n0.250000 0.873399 0.346998 P\n0.750000 0.126601 0.653003 P\n0.750000 0.373399 0.153003 P\n0.250000 0.626601 0.846998 P\n0.250000 0.607594 0.129838 Pb\n0.750000 0.392406 0.870163 Pb\n0.750000 0.107594 0.370162 Pb\n0.250000 0.892406 0.629838 Pb\n0.498427 0.863811 0.247929 S\n0.998426 0.136189 0.752072 S\n0.498427 0.636189 0.747929 S\n0.998426 0.363811 0.252071 S\n0.501573 0.136189 0.752072 S\n0.001573 0.863811 0.247929 S\n0.250000 0.421959 0.931848 S\n0.750000 0.314037 0.551567 S\n0.750000 0.921960 0.568152 S\n0.250000 0.078041 0.431848 S\n0.250000 0.814037 0.948434 S\n0.750000 0.185963 0.051566 S\n0.001573 0.636189 0.747929 S\n0.250000 0.685963 0.448434 S\n0.750000 0.578041 0.068152 S\n0.501573 0.363811 0.252071 S\n",
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],
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{
"id": "jvasp-111547",
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"updated_at": "2022-09-04T14:38:40.384619Z",
"structure_string": "Mg2 Cr2 Ga2 S8\n1.0\n6.273519 -0.000001 3.612681\n2.067277 5.933190 3.663547\n-0.011301 0.021943 7.273058\nMg Cr Ga S\n2 2 2 8\ndirect\n0.873862 0.876138 0.876139 Mg\n0.126140 0.123861 0.123861 Mg\n0.500001 0.500000 -0.000000 Cr\n0.500000 -0.000001 0.500000 Cr\n0.500001 0.500000 0.499999 Ga\n0.000001 0.499999 0.500002 Ga\n0.733079 0.740753 0.740753 S\n0.266367 0.252473 0.714794 S\n0.266367 0.714792 0.252474 S\n0.714585 0.259246 0.259247 S\n0.733634 0.285206 0.747526 S\n0.285417 0.740752 0.740753 S\n0.266922 0.259247 0.259247 S\n0.733635 0.747525 0.285207 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.05173316718305218,
"volume": 270.6194258407285,
"volume_molar": 11.640773391451777,
"formula_full": "Mg2 Cr2 Ga2 S8",
"formula_reduced": "MgCrGaS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-21161",
"created_at": "2022-09-04T14:37:49.798841Z",
"updated_at": "2022-09-04T14:37:49.798868Z",
"structure_string": "K2 Li2 Be2 F8\n1.0\n2.527103 -4.377071 -0.000000\n2.527103 4.377071 0.000000\n-0.000000 -0.000000 8.650791\nK Li Be F\n2 2 2 8\ndirect\n0.000000 0.000000 0.502184 K\n0.000000 0.000000 0.002185 K\n0.666666 0.333332 0.696574 Li\n0.333332 0.666666 0.196574 Li\n0.333332 0.666666 0.804110 Be\n0.666666 0.333332 0.304110 Be\n0.335127 0.372821 0.748523 F\n0.962304 0.335126 0.248523 F\n0.333332 0.666666 0.985560 F\n0.666666 0.333332 0.485560 F\n0.037694 0.664873 0.748523 F\n0.664872 0.627178 0.248523 F\n0.372821 0.037694 0.248523 F\n0.627178 0.962304 0.748523 F\n",
"nsites": 14,
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"elements": [
"K",
"Li",
"Be",
"F"
],
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"density": 2.274089287787201,
"density_atomic": 0.07315359702892697,
"volume": 191.37814910815678,
"volume_molar": 8.232186802268489,
"formula_full": "K2 Li2 Be2 F8",
"formula_reduced": "KLiBeF4",
"formula_anonymous": "ABCD4",
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"spacegroup": 173
},
{
"id": "jvasp-122533",
"created_at": "2022-09-04T14:38:51.047151Z",
"updated_at": "2022-09-04T14:38:51.047176Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.032920 -0.000000 0.000000\n0.000000 6.630192 0.000000\n-0.000000 -0.000000 10.301114\nLi Fe Si O\n4 4 4 16\ndirect\n0.244900 0.003671 0.153452 Li\n0.744900 0.503670 0.346548 Li\n0.244900 0.496329 0.653452 Li\n0.744900 0.996329 0.846548 Li\n0.247486 0.504407 0.169348 Fe\n0.747486 0.004407 0.330652 Fe\n0.247486 0.995592 0.669348 Fe\n0.747486 0.495592 0.830651 Fe\n0.249279 0.739111 0.910226 Si\n0.749279 0.239111 0.589774 Si\n0.249279 0.760889 0.410226 Si\n0.749279 0.260889 0.089774 Si\n0.131990 0.945230 0.841754 O\n0.115869 0.544574 0.834605 O\n0.615869 0.044574 0.665394 O\n0.631990 0.445230 0.658245 O\n0.072630 0.232017 0.616058 O\n0.183700 0.762199 0.566003 O\n0.683700 0.237800 0.433996 O\n0.072630 0.267983 0.116058 O\n0.131990 0.554770 0.341754 O\n0.115869 0.955426 0.334605 O\n0.615869 0.455426 0.165395 O\n0.631990 0.054770 0.158246 O\n0.572630 0.732017 0.883942 O\n0.183700 0.737800 0.066003 O\n0.572630 0.767983 0.383942 O\n0.683700 0.262200 0.933996 O\n",
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],
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"density_atomic": 0.08145686764463726,
"volume": 343.7402003002676,
"volume_molar": 7.393042396710021,
"formula_full": "Li4 Fe4 Si4 O16",
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{
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"created_at": "2022-09-04T14:36:08.847195Z",
"updated_at": "2022-09-04T14:36:08.847221Z",
"structure_string": "Ca4 Al4 B4 O16\n1.0\n5.799868 0.000000 0.000000\n0.000000 7.286398 -3.956868\n0.000000 -0.001622 8.684237\nCa Al B O\n4 4 4 16\ndirect\n0.011328 0.949924 0.185383 Ca\n0.511329 0.764542 0.814618 Ca\n0.011328 0.050076 0.814618 Ca\n0.511329 0.235459 0.185383 Ca\n0.739408 0.278817 0.587875 Al\n0.739408 0.721184 0.412125 Al\n0.239408 0.690942 0.412125 Al\n0.239408 0.309059 0.587875 Al\n0.474912 0.846754 0.218951 B\n0.974912 0.372197 0.218951 B\n0.974912 0.627803 0.781050 B\n0.474912 0.153247 0.781050 B\n0.779505 0.517483 0.736189 O\n0.942914 0.812250 0.884551 O\n0.493166 0.265102 0.465608 O\n0.442913 0.072302 0.884551 O\n0.993166 0.200507 0.465608 O\n0.279505 0.218706 0.736189 O\n0.442913 0.927699 0.115449 O\n0.993166 0.799494 0.534392 O\n0.692469 0.829326 0.277375 O\n0.692469 0.170674 0.722626 O\n0.192468 0.551952 0.722626 O\n0.192468 0.448049 0.277375 O\n0.279505 0.781294 0.263811 O\n0.779505 0.482517 0.263811 O\n0.493166 0.734899 0.534392 O\n0.942914 0.187751 0.115449 O\n",
"nsites": 28,
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],
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"density": 2.5678836657837696,
"density_atomic": 0.0763026140613585,
"volume": 366.9599049055369,
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"formula_full": "Ca4 Al4 B4 O16",
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},
{
"id": "jvasp-43334",
"created_at": "2022-09-04T14:36:08.693925Z",
"updated_at": "2022-09-04T14:36:08.693954Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n4.898679 0.000001 -0.000000\n0.000001 -2.828255 7.678975\n2.449341 -4.242380 -0.000000\nLi Ni P O\n2 2 2 8\ndirect\n0.437571 0.312713 0.124857 Li\n0.137938 0.413813 0.724124 Li\n0.013619 0.040856 0.972763 Ni\n0.561885 0.685657 0.876228 Ni\n0.865940 0.597818 0.268121 P\n0.709564 0.128690 0.580874 P\n0.158852 0.531767 0.027395 O\n0.016343 0.194741 0.567002 O\n0.559163 0.531767 0.281985 O\n0.416654 0.194741 0.821602 O\n0.761744 0.194741 0.221912 O\n0.932550 0.797648 0.134901 O\n0.642954 0.928862 0.714091 O\n0.813753 0.531767 0.627084 O\n",
"nsites": 14,
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],
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"density": 3.3423225712414797,
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"volume": 159.5849212262005,
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"formula_full": "Li2 Ni2 P2 O8",
"formula_reduced": "LiNiPO4",
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"spacegroup": 148
},
{
"id": "jvasp-117418",
"created_at": "2022-09-04T14:38:26.549355Z",
"updated_at": "2022-09-04T14:38:26.549385Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n4.928550 -0.210895 -2.904454\n-1.647691 4.643355 -2.914670\n0.065844 0.210895 5.720325\nLi V Co O\n2 2 2 8\ndirect\n0.372226 0.122226 0.250000 Li\n0.627773 0.877773 0.750000 Li\n-0.000000 0.500000 0.500000 V\n0.500000 0.499999 -0.000000 V\n-0.000000 0.499999 -0.000000 Co\n-0.000000 0.000000 0.500001 Co\n0.212083 0.738657 0.473426 O\n0.765230 0.738656 0.026574 O\n0.758930 0.735400 0.476470 O\n0.758931 0.282461 0.023530 O\n0.241068 0.717538 0.976471 O\n0.241069 0.264599 0.523530 O\n0.234769 0.261343 0.973427 O\n0.787916 0.261342 0.526574 O\n",
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"elements": [
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],
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"density": 4.485015314536497,
"density_atomic": 0.10456407799525932,
"volume": 133.88919281280064,
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"formula_full": "Li2 V2 Co2 O8",
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{
"id": "jvasp-119280",
"created_at": "2022-09-04T14:38:49.284315Z",
"updated_at": "2022-09-04T14:38:49.284343Z",
"structure_string": "Li4 Ti4 Co4 O16\n1.0\n5.757545 -0.038602 0.008178\n-0.061819 8.284699 -0.059830\n0.198215 -0.038605 5.754127\nLi Ti Co O\n4 4 4 16\ndirect\n0.501841 0.375000 0.248160 Li\n0.001852 0.875000 0.748148 Li\n0.498130 0.624997 0.751847 Li\n-0.001846 0.125003 0.251871 Li\n0.511387 0.011380 0.011365 Ti\n0.011369 0.511379 0.511367 Ti\n0.238631 0.238623 0.738630 Ti\n0.738634 0.738622 0.238613 Ti\n0.000063 0.499931 0.000074 Co\n0.749927 0.250070 0.749938 Co\n0.500071 -0.000069 0.500063 Co\n0.249938 0.750069 0.249929 Co\n0.727842 0.016113 0.738600 O\n0.227840 0.516112 0.238606 O\n0.271542 0.983263 0.260766 O\n0.771532 0.483265 0.760777 O\n0.489234 0.766737 0.478460 O\n-0.010777 0.266736 0.978470 O\n-0.007238 0.740530 0.479336 O\n0.002808 0.263903 0.516239 O\n0.270664 0.009471 0.757238 O\n0.770652 0.509469 0.257250 O\n0.733779 0.986097 0.247182 O\n0.233760 0.486098 0.747192 O\n0.011401 0.733887 0.022159 O\n0.502818 0.763904 0.016221 O\n0.492749 0.240533 0.979349 O\n0.511394 0.233888 0.522162 O\n",
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"formula_full": "Li4 Ti4 Co4 O16",
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{
"id": "jvasp-57445",
"created_at": "2022-09-04T14:38:32.065194Z",
"updated_at": "2022-09-04T14:38:32.065223Z",
"structure_string": "Mn4 V4 Ag4 O16\n1.0\n5.377234 0.000000 0.000000\n-0.000000 6.757470 0.000000\n0.000000 0.000000 9.572377\nMn V Ag O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.978199 0.750000 0.678105 V\n0.478200 0.250000 0.821895 V\n0.021800 0.250000 0.321895 V\n0.521799 0.750000 0.178105 V\n0.503102 0.750000 0.847254 Ag\n0.003102 0.250000 0.652747 Ag\n0.496898 0.250000 0.152747 Ag\n0.996897 0.750000 0.347254 Ag\n0.684848 0.548338 0.113517 O\n0.184848 0.451662 0.386483 O\n0.684848 0.951662 0.113517 O\n0.184848 0.048338 0.386483 O\n0.315152 0.451662 0.886483 O\n0.815151 0.548338 0.613517 O\n0.211394 0.750000 0.116691 O\n0.437437 0.250000 0.635188 O\n0.788605 0.250000 0.883309 O\n0.288606 0.750000 0.616691 O\n0.562562 0.750000 0.364813 O\n0.062563 0.250000 0.135188 O\n0.815151 0.951662 0.613517 O\n0.937436 0.750000 0.864813 O\n0.711394 0.250000 0.383309 O\n0.315152 0.048338 0.886483 O\n",
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],
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"formula_full": "Mn4 V4 Ag4 O16",
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"spacegroup": 62
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{
"id": "jvasp-112324",
"created_at": "2022-09-04T14:38:26.567456Z",
"updated_at": "2022-09-04T14:38:26.567490Z",
"structure_string": "Mg4 Fe4 B4 O16\n1.0\n3.003601 -0.000000 0.000000\n0.000000 9.085249 0.000000\n-0.000000 -0.000000 9.310361\nMg Fe B O\n4 4 4 16\ndirect\n0.250000 0.607734 0.178048 Mg\n0.750000 0.392266 0.821952 Mg\n0.750000 0.892266 0.678048 Mg\n0.250000 0.107734 0.321952 Mg\n0.250000 0.613444 0.555599 Fe\n0.750000 0.386557 0.444401 Fe\n0.750000 0.886557 0.055599 Fe\n0.250000 0.113444 0.944401 Fe\n0.250000 0.169323 0.634481 B\n0.750000 0.830677 0.365519 B\n0.750000 0.330677 0.134481 B\n0.250000 0.669323 0.865518 B\n0.750000 0.477088 0.125528 O\n0.250000 0.522912 0.874472 O\n0.250000 0.505032 0.384106 O\n0.750000 0.494968 0.615894 O\n0.750000 0.994968 0.884106 O\n0.250000 0.005032 0.115894 O\n0.250000 0.241950 0.765799 O\n0.750000 0.247069 0.004856 O\n0.750000 0.258050 0.265799 O\n0.250000 0.741950 0.734201 O\n0.250000 0.252931 0.504856 O\n0.750000 0.747069 0.495144 O\n0.750000 0.977088 0.374472 O\n0.250000 0.752931 -0.004856 O\n0.750000 0.758050 0.234201 O\n0.250000 0.022912 0.625528 O\n",
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"formula_full": "Mg4 Fe4 B4 O16",
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{
"id": "jvasp-116883",
"created_at": "2022-09-04T14:38:44.826700Z",
"updated_at": "2022-09-04T14:38:44.826725Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.782074 -0.063117 0.247162\n1.020904 6.160308 1.474202\n-0.204495 -0.133242 9.336016\nLi V Si O\n4 4 4 16\ndirect\n0.592886 0.877744 0.751827 Li\n0.440557 0.661782 0.331174 Li\n0.559441 0.338218 0.668826 Li\n0.407112 0.122257 0.248173 Li\n0.986041 0.927642 0.294353 V\n0.813195 0.635550 0.076577 V\n0.186803 0.364450 0.923423 V\n0.013957 0.072358 0.705648 V\n0.847392 0.290712 0.382148 Si\n0.714897 0.167227 0.992662 Si\n0.285101 0.832773 0.007338 Si\n0.152606 0.709288 0.617852 Si\n0.103541 0.182452 0.326833 O\n0.186127 0.059982 0.890183 O\n0.885158 0.347391 0.009774 O\n0.839516 0.302110 0.555883 O\n0.710739 0.138291 0.824207 O\n0.247399 0.464215 0.716575 O\n0.752598 0.535785 0.283425 O\n0.304363 0.892258 0.650090 O\n0.160482 0.697890 0.444117 O\n0.114840 0.652609 0.990226 O\n0.813871 0.940018 0.109817 O\n0.896457 0.817548 0.673167 O\n0.695635 0.107743 0.349910 O\n0.544505 0.733624 0.955785 O\n0.289259 0.861709 0.175793 O\n0.455493 0.266377 0.044216 O\n",
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"formula_full": "Li4 V4 Si4 O16",
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},
{
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"created_at": "2022-09-04T14:36:00.986483Z",
"updated_at": "2022-09-04T14:36:00.986512Z",
"structure_string": "Li2 V2 Ni2 O8\n1.0\n5.097519 0.008189 0.000000\n2.015791 4.682026 -0.000000\n0.000000 -0.000000 6.159695\nLi V Ni O\n2 2 2 8\ndirect\n0.335615 0.335615 0.750001 Li\n0.664385 0.664386 0.250000 Li\n0.352444 0.352445 0.250000 V\n0.647555 0.647556 0.750001 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.234983 0.234983 0.025379 O\n0.234983 0.234983 0.474621 O\n0.234307 0.731706 0.250000 O\n0.268296 0.765694 0.750001 O\n0.731705 0.234307 0.250000 O\n0.765693 0.268297 0.750001 O\n0.765017 0.765018 0.974621 O\n0.765017 0.765018 0.525380 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-V",
"density": 4.082081847062392,
"density_atomic": 0.09529643075945299,
"volume": 146.91001424112898,
"volume_molar": 6.319377034383453,
"formula_full": "Li2 V2 Ni2 O8",
"formula_reduced": "LiVNiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.2741958,
"spacegroup": 63
}
]
}