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{
"count": 55712,
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"results": [
{
"id": "jvasp-58999",
"created_at": "2022-09-04T14:38:35.832456Z",
"updated_at": "2022-09-04T14:38:35.832467Z",
"structure_string": "Rb6 Nb4 Br18\n1.0\n3.801969 -6.585204 0.000000\n3.801969 6.585204 -0.000000\n-0.000000 0.000000 17.758921\nRb Nb Br\n6 4 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.333333 0.666667 0.070671 Rb\n0.666667 0.333333 0.570671 Rb\n0.666667 0.333333 0.929329 Rb\n0.333333 0.666667 0.429329 Rb\n0.333333 0.666667 0.673491 Nb\n0.666667 0.333333 0.173491 Nb\n0.333333 0.666667 0.826509 Nb\n0.666667 0.333333 0.326509 Nb\n0.830607 0.169393 0.090485 Br\n0.830607 0.169393 0.409515 Br\n0.169393 0.830607 0.909515 Br\n0.661215 0.830608 0.590485 Br\n0.169393 0.338785 0.909515 Br\n0.661215 0.830608 0.909515 Br\n0.830608 0.661215 0.090485 Br\n0.169393 0.830607 0.590485 Br\n0.489740 0.510260 0.250000 Br\n0.338785 0.169393 0.090485 Br\n0.979479 0.489740 0.750000 Br\n0.489740 0.979479 0.250000 Br\n0.338785 0.169393 0.409515 Br\n0.510260 0.489740 0.750000 Br\n0.510260 0.020521 0.750000 Br\n0.020521 0.510260 0.250000 Br\n0.169393 0.338785 0.590485 Br\n0.830608 0.661215 0.409515 Br\n",
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"elements": [
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"volume": 889.2510276082465,
"volume_molar": 19.125695925826808,
"formula_full": "Rb6 Nb4 Br18",
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"formula_anonymous": "A2B3C9",
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{
"id": "jvasp-40497",
"created_at": "2022-09-04T14:38:35.915372Z",
"updated_at": "2022-09-04T14:38:35.915399Z",
"structure_string": "Ta16 Ni8 C4\n1.0\n0.000000 5.840228 5.840228\n5.840228 0.000000 5.840228\n5.840228 5.840228 -0.000000\nTa Ni C\n16 8 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.191336 0.191336 0.558664 Ta\n0.558664 0.191336 0.191336 Ta\n0.191336 0.558664 0.558664 Ta\n0.191336 0.558664 0.191336 Ta\n0.558664 0.191336 0.558664 Ta\n0.808666 0.808666 0.441336 Ta\n0.808666 0.441336 0.808666 Ta\n0.558664 0.558664 0.191336 Ta\n0.441335 0.808666 0.441335 Ta\n0.441336 0.808666 0.808666 Ta\n0.808666 0.441335 0.441335 Ta\n0.000000 0.499999 0.000000 Ta\n0.499999 0.000000 0.000000 Ta\n0.000000 0.000000 0.499999 Ta\n0.441335 0.441335 0.808666 Ta\n0.117864 0.794046 0.794046 Ni\n0.794046 0.117864 0.794046 Ni\n0.794046 0.794046 0.117864 Ni\n0.794046 0.794046 0.794046 Ni\n0.882137 0.205954 0.205954 Ni\n0.205954 0.205954 0.882137 Ni\n0.205954 0.205954 0.205954 Ni\n0.205954 0.882137 0.205954 Ni\n0.999998 0.500000 0.500000 C\n0.500000 0.500000 0.500000 C\n0.500000 0.500000 0.999998 C\n0.500000 0.999998 0.500000 C\n",
"nsites": 28,
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"elements": [
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"Ni",
"C"
],
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"density": 14.224432361415586,
"density_atomic": 0.07028111280522883,
"volume": 398.40006628234306,
"volume_molar": 8.568647421234285,
"formula_full": "Ta16 Ni8 C4",
"formula_reduced": "Ta4Ni2C",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-116570",
"created_at": "2022-09-04T14:38:44.050981Z",
"updated_at": "2022-09-04T14:38:44.051008Z",
"structure_string": "Rb12 Fe4 S12\n1.0\n12.786297 0.000000 0.000000\n-0.000000 6.324883 4.772149\n-0.000000 0.043940 10.245245\nRb Fe S\n12 4 12\ndirect\n0.925193 0.639338 0.612385 Rb\n0.425193 0.360662 0.887615 Rb\n0.074807 0.360662 0.387615 Rb\n0.574807 0.639338 0.112385 Rb\n0.635840 0.611934 0.514276 Rb\n0.135840 0.388065 0.985724 Rb\n0.364161 0.388065 0.485724 Rb\n0.864161 0.611934 0.014276 Rb\n0.810875 0.126769 0.576747 Rb\n0.310875 0.873230 0.923252 Rb\n0.189125 0.873230 0.423253 Rb\n0.689125 0.126769 0.076748 Rb\n0.945075 0.939003 0.148692 Fe\n0.445075 0.060997 0.351308 Fe\n0.054925 0.060997 0.851307 Fe\n0.554925 0.939003 0.648692 Fe\n0.110495 0.866882 0.117003 S\n0.610495 0.133117 0.382997 S\n0.889506 0.133117 0.882996 S\n0.389506 0.866882 0.617003 S\n0.052260 0.882207 0.746304 S\n0.552260 0.117793 0.753696 S\n0.947740 0.117793 0.253696 S\n0.447740 0.882207 0.246304 S\n0.660045 0.652740 0.801817 S\n0.160045 0.347260 0.698182 S\n0.339956 0.347260 0.198182 S\n0.839956 0.652740 0.301818 S\n",
"nsites": 28,
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],
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"density_atomic": 0.033903616299581156,
"volume": 825.8706019023083,
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"formula_full": "Rb12 Fe4 S12",
"formula_reduced": "Rb3FeS3",
"formula_anonymous": "AB3C3",
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"spacegroup": 14
},
{
"id": "jvasp-112128",
"created_at": "2022-09-04T14:38:42.918034Z",
"updated_at": "2022-09-04T14:38:42.918072Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n4.125313 0.042299 0.260719\n1.888657 4.067729 0.195091\n0.284870 -0.314721 13.852208\nZn H C O\n1 14 9 4\ndirect\n0.030176 0.025371 0.173616 Zn\n0.717681 0.302740 0.580969 H\n0.212070 0.769776 0.860718 H\n0.904942 0.594265 0.861954 H\n0.233572 0.791455 0.672870 H\n0.937080 0.604934 0.671216 H\n0.414866 0.125134 0.576196 H\n0.310469 0.794947 0.488061 H\n0.660237 0.245087 0.937841 H\n0.343152 0.084023 0.944351 H\n0.668503 0.294407 0.760062 H\n0.365649 0.114922 0.760805 H\n0.810146 0.268792 0.405002 H\n0.478849 0.140013 0.385098 H\n0.010106 0.616287 0.480197 H\n0.238546 0.465824 0.044563 C\n0.367541 0.318301 0.943898 C\n0.194513 0.532573 0.857888 C\n0.379017 0.355057 0.762268 C\n0.296075 0.555934 0.485361 C\n0.429347 0.364620 0.578398 C\n0.521794 0.362553 0.395770 C\n0.447870 0.552810 0.301836 C\n0.224422 0.549597 0.671332 C\n0.082303 0.780964 0.053138 O\n0.673076 0.465214 0.228398 O\n0.148695 0.811729 0.300024 O\n0.310685 0.267222 0.115604 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.12113815109508012,
"volume": 231.14105462962763,
"volume_molar": 4.97129987998024,
"formula_full": "Zn1 H14 C9 O4",
"formula_reduced": "ZnH14C9O4",
"formula_anonymous": "AB4C9D14",
"energy_above_hull": 4.493799442857143,
"spacegroup": 1
},
{
"id": "jvasp-111924",
"created_at": "2022-09-04T14:38:41.411854Z",
"updated_at": "2022-09-04T14:38:41.411879Z",
"structure_string": "Li4 Ti4 Co4 O16\n1.0\n5.904391 0.000143 -0.000081\n-0.000378 8.244437 0.000067\n0.000027 -0.000030 5.904419\nLi Ti Co O\n4 4 4 16\ndirect\n0.227047 -0.000001 0.000000 Li\n0.772950 0.500002 -0.000000 Li\n0.000001 0.249999 0.227051 Li\n-0.000000 0.750001 0.772952 Li\n0.500000 0.249998 0.223309 Ti\n0.223310 -0.000002 0.500002 Ti\n0.776691 0.500005 0.500001 Ti\n0.499999 0.750000 0.776688 Ti\n0.744114 0.875000 0.255883 Co\n0.255884 0.625000 0.255881 Co\n0.744121 0.125000 0.744118 Co\n0.255881 0.375001 0.744118 Co\n0.737064 0.737915 0.513279 O\n0.262936 0.762085 0.513275 O\n0.737066 0.262084 0.486723 O\n0.262937 0.237916 0.486724 O\n0.513277 0.487916 0.262935 O\n0.486722 0.012083 0.262936 O\n0.736549 0.754898 0.989537 O\n0.736548 0.245105 0.010468 O\n0.989534 0.495104 0.736550 O\n0.010468 0.004898 0.736546 O\n0.989532 0.504896 0.263454 O\n0.010466 0.995104 0.263451 O\n0.513276 0.512085 0.737064 O\n0.263449 0.254895 0.010468 O\n0.263454 0.745103 0.989534 O\n0.486725 0.987917 0.737065 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09741924253180435,
"volume": 287.417549883524,
"volume_molar": 6.181674793903224,
"formula_full": "Li4 Ti4 Co4 O16",
"formula_reduced": "LiTiCoO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 95
},
{
"id": "jvasp-57615",
"created_at": "2022-09-04T14:38:35.823297Z",
"updated_at": "2022-09-04T14:38:35.823362Z",
"structure_string": "Pr6 Si4 S16 Br2\n1.0\n7.777897 0.000000 0.000000\n-3.888949 7.814623 -1.051381\n0.000000 -0.031972 10.984527\nPr Si S Br\n6 4 16 2\ndirect\n0.925420 0.610144 0.316590 Pr\n0.315276 0.389855 0.183410 Pr\n0.612510 0.000000 0.250000 Pr\n0.684724 0.610145 0.816590 Pr\n0.074580 0.389856 0.683411 Pr\n0.387490 0.000000 0.750000 Pr\n0.306059 0.680701 0.971729 Si\n0.693940 0.319299 0.028271 Si\n0.625358 0.319299 0.528272 Si\n0.374642 0.680701 0.471729 Si\n0.408065 0.131225 0.044589 S\n0.287346 0.431784 0.915365 S\n0.855562 0.568216 0.584635 S\n0.448054 0.704377 0.661755 S\n0.894275 0.291304 0.143619 S\n0.712654 0.568216 0.084635 S\n0.551946 0.295623 0.338245 S\n0.105725 0.708696 0.856381 S\n0.256322 0.704377 0.161755 S\n0.743678 0.295623 0.838245 S\n0.723159 0.131225 0.544590 S\n0.602971 0.708696 0.356381 S\n0.397029 0.291304 0.643619 S\n0.144438 0.431784 0.415365 S\n0.591935 0.868775 0.955411 S\n0.276841 0.868775 0.455411 S\n0.008944 0.000000 0.250000 Br\n0.991057 0.000000 0.750000 Br\n",
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"elements": [
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],
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"density": 4.057183210215192,
"density_atomic": 0.041954307206477276,
"volume": 667.3927390148183,
"volume_molar": 14.354046487675642,
"formula_full": "Pr6 Si4 S16 Br2",
"formula_reduced": "Pr3Si2S8Br",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-59225",
"created_at": "2022-09-04T14:38:35.848033Z",
"updated_at": "2022-09-04T14:38:35.848055Z",
"structure_string": "Li6 V2 P4 O16\n1.0\n0.000000 6.135118 0.012766\n5.424656 0.000000 0.000000\n0.000000 -0.064561 -8.178404\nLi V P O\n6 2 4 16\ndirect\n0.729308 0.750001 0.922234 Li\n0.500009 0.250000 0.749992 Li\n0.270666 0.750001 0.577768 Li\n0.729334 0.250000 0.422231 Li\n0.499991 0.750001 0.250007 Li\n0.270693 0.250000 0.077765 Li\n0.000001 0.250000 0.750001 V\n1.000000 0.750001 0.249998 V\n0.761655 0.250000 0.100667 P\n0.238361 0.250000 0.399332 P\n0.761639 0.750001 0.600668 P\n0.238346 0.750001 0.899332 P\n0.768751 0.479602 0.218732 O\n0.768751 0.020398 0.218732 O\n0.231254 0.479605 0.281267 O\n0.231254 0.020396 0.281267 O\n0.969136 0.750001 0.492866 O\n0.030845 0.750001 0.007128 O\n0.442185 0.250000 0.504200 O\n0.557838 0.250000 0.995789 O\n0.768746 0.979605 0.718732 O\n0.969156 0.250000 0.992872 O\n0.231249 0.979603 0.781267 O\n0.231249 0.520398 0.781267 O\n0.442163 0.750001 0.004210 O\n0.768746 0.520396 0.718732 O\n0.030864 0.250000 0.507133 O\n0.557816 0.750001 0.495799 O\n",
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"formula_full": "Li6 V2 P4 O16",
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},
{
"id": "jvasp-112505",
"created_at": "2022-09-04T14:38:41.486362Z",
"updated_at": "2022-09-04T14:38:41.486380Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.893887 -0.060699 -0.899082\n-0.936718 4.731274 -0.855835\n0.063562 0.135654 9.878676\nLi Mn Co O\n8 2 4 14\ndirect\n0.427427 0.706236 0.921386 Li\n0.570996 0.289382 0.074107 Li\n0.286079 0.142212 0.775786 Li\n0.148530 0.575033 0.630769 Li\n0.003784 0.989911 0.498920 Li\n0.856553 0.437837 0.369694 Li\n0.708928 0.864916 0.230471 Li\n0.434073 0.716807 0.434367 Li\n0.997572 0.998237 0.997636 Mn\n0.146851 0.574987 0.150486 Mn\n0.714570 0.856081 0.711375 Co\n0.857685 0.427583 0.855808 Co\n0.284206 0.143652 0.287541 Co\n0.570661 0.284303 0.568797 Co\n0.617564 0.091471 0.394470 O\n0.668616 0.074552 0.890707 O\n0.807327 0.647098 0.030340 O\n0.532252 0.503323 0.746012 O\n0.388137 0.941533 0.612596 O\n0.233891 0.334436 0.459886 O\n0.075444 0.785692 0.308390 O\n0.945086 0.216739 0.170880 O\n0.191853 0.352269 0.967840 O\n0.331647 0.922309 0.107841 O\n0.051856 0.783377 0.828026 O\n0.901441 0.211855 0.684986 O\n0.778139 0.638896 0.547968 O\n0.468818 0.489245 0.242914 O\n",
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"density_atomic": 0.12220220020827458,
"volume": 229.1284441055756,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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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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],
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"formula_full": "Ca4 Y4 B4 O16",
"formula_reduced": "CaYBO4",
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},
{
"id": "jvasp-112547",
"created_at": "2022-09-04T14:38:41.330430Z",
"updated_at": "2022-09-04T14:38:41.330450Z",
"structure_string": "Rb3 In1 I6 O18\n1.0\n6.701798 -0.038267 -2.161653\n-2.161238 6.715720 0.288720\n0.048456 0.059776 10.618279\nRb In I O\n3 1 6 18\ndirect\n0.000000 0.000000 0.000000 Rb\n0.839413 0.020269 0.603774 Rb\n0.160588 0.979732 0.396227 Rb\n0.500000 0.500000 0.000000 In\n0.595939 0.453854 0.367941 I\n0.441622 0.031782 0.808921 I\n0.404062 0.546146 0.632059 I\n0.961083 0.523352 0.808841 I\n0.038918 0.476649 0.191160 I\n0.558378 0.968218 0.191080 I\n0.714777 0.153331 0.811920 O\n0.335258 0.435337 0.389944 O\n0.664743 0.564663 0.610057 O\n0.465108 0.389876 0.185794 O\n0.534893 0.610125 0.814206 O\n0.306681 0.157208 0.671975 O\n0.693320 0.842792 0.328026 O\n0.285224 0.846669 0.188080 O\n0.042507 0.448288 0.675408 O\n0.572661 0.822867 0.051056 O\n0.077778 0.795987 0.812335 O\n0.922222 0.204014 0.187666 O\n0.405263 0.801848 0.595133 O\n0.957494 0.551712 0.324593 O\n0.162756 0.455104 0.951684 O\n0.837245 0.544896 0.048316 O\n0.427340 0.177133 0.948944 O\n0.594737 0.198152 0.404867 O\n",
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],
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