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{
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"results": [
{
"id": "jvasp-57362",
"created_at": "2022-09-04T14:37:44.293704Z",
"updated_at": "2022-09-04T14:37:44.293728Z",
"structure_string": "Li2 Ga2 Mo4 O16\n1.0\n6.765386 -0.037497 0.035397\n-1.851125 6.912893 0.005432\n-2.572342 -0.813642 6.763288\nLi Ga Mo O\n2 2 4 16\ndirect\n0.227977 0.552478 0.748058 Li\n0.772025 0.447522 0.251943 Li\n0.401528 0.099438 0.318931 Ga\n0.598474 0.900561 0.681069 Ga\n0.822239 0.963956 0.220413 Mo\n0.177763 0.036043 0.779587 Mo\n0.668798 0.425140 0.711419 Mo\n0.331204 0.574859 0.288581 Mo\n0.314645 0.869079 0.728730 O\n0.908946 0.519146 0.667928 O\n0.091055 0.480854 0.332072 O\n0.885956 0.950489 0.645900 O\n0.519155 0.617204 0.651401 O\n0.114047 0.049511 0.354101 O\n0.480847 0.382796 0.348599 O\n0.685356 0.130921 0.271270 O\n0.284380 0.276083 0.738946 O\n0.582579 0.159164 0.613919 O\n0.417423 0.840836 0.386081 O\n0.251849 0.572150 0.036915 O\n0.765448 0.957231 0.963152 O\n0.234553 0.042769 0.036848 O\n0.715621 0.723915 0.261055 O\n0.748153 0.427850 0.963085 O\n",
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"formula_full": "Li2 Ga2 Mo4 O16",
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{
"id": "jvasp-56802",
"created_at": "2022-09-04T14:37:44.197705Z",
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"structure_string": "Tb6 Cu2 Ge2 Se14\n1.0\n5.161750 -8.940412 0.000000\n5.161750 8.940413 -0.000000\n-0.000000 0.000000 6.107839\nTb Cu Ge Se\n6 2 2 14\ndirect\n0.643328 0.780634 0.758181 Tb\n0.862694 0.643328 0.258181 Tb\n0.219366 0.862694 0.758181 Tb\n0.780634 0.137306 0.258181 Tb\n0.137306 0.356672 0.758181 Tb\n0.356672 0.219366 0.258181 Tb\n0.000000 0.000000 0.703224 Cu\n0.000000 0.000000 0.203224 Cu\n0.666667 0.333333 0.840771 Ge\n0.333333 0.666667 0.340771 Ge\n0.518338 0.091394 0.006597 Se\n0.263519 0.159266 0.721649 Se\n0.908606 0.426944 0.006597 Se\n0.333333 0.666667 0.954026 Se\n0.840734 0.104254 0.721649 Se\n0.573056 0.481662 0.006597 Se\n0.666667 0.333333 0.454025 Se\n0.736481 0.840734 0.221649 Se\n0.481662 0.908606 0.506597 Se\n0.426944 0.518338 0.506597 Se\n0.104254 0.263519 0.221649 Se\n0.895746 0.736481 0.721649 Se\n0.159267 0.895746 0.221649 Se\n0.091394 0.573056 0.506597 Se\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.04257347906690836,
"volume": 563.7312365823256,
"volume_molar": 14.145286906281774,
"formula_full": "Tb6 Cu2 Ge2 Se14",
"formula_reduced": "Tb3CuGeSe7",
"formula_anonymous": "ABC3D7",
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"spacegroup": 173
},
{
"id": "jvasp-46737",
"created_at": "2022-09-04T14:37:59.191262Z",
"updated_at": "2022-09-04T14:37:59.191280Z",
"structure_string": "Li5 Si2 Ni1 O8\n1.0\n3.643598 3.691907 0.017257\n-3.643598 3.691907 -0.017257\n0.028912 0.000000 6.224909\nLi Si Ni O\n5 2 1 8\ndirect\n0.172507 0.792947 0.490914 Li\n0.692159 0.692159 0.750000 Li\n0.331377 0.331377 0.250000 Li\n0.681185 0.681186 0.250000 Li\n0.792947 0.172507 0.009086 Li\n0.170169 0.816822 0.004626 Si\n0.816821 0.170170 0.495374 Si\n0.322252 0.322253 0.750000 Ni\n0.303530 0.688544 0.779947 O\n0.304608 0.699670 0.216782 O\n0.139226 0.225327 0.509493 O\n0.801204 0.858478 0.501063 O\n0.225327 0.139226 0.990508 O\n0.858478 0.801204 0.998938 O\n0.688543 0.303531 0.720053 O\n0.699670 0.304608 0.283218 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.09554001961472824,
"volume": 167.46908849842308,
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"formula_full": "Li5 Si2 Ni1 O8",
"formula_reduced": "Li5Si2NiO8",
"formula_anonymous": "AB2C5D8",
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"spacegroup": 5
},
{
"id": "jvasp-48201",
"created_at": "2022-09-04T14:37:58.607720Z",
"updated_at": "2022-09-04T14:37:58.607751Z",
"structure_string": "Li3 Ni2 C4 O12\n1.0\n5.136547 0.073151 -0.006383\n-2.476089 5.419020 0.014749\n-0.041654 -0.039955 7.803893\nLi Ni C O\n3 2 4 12\ndirect\n0.291472 0.685407 0.060654 Li\n0.708485 0.321303 0.927430 Li\n0.800490 0.188844 0.446653 Li\n0.994334 0.999090 0.004664 Ni\n0.497250 0.508105 0.498687 Ni\n0.759532 0.891993 0.738949 C\n0.240820 0.386622 0.763240 C\n0.747107 0.604404 0.231221 C\n0.255781 0.110016 0.265899 C\n0.499751 0.404284 0.750328 O\n0.000274 0.103879 0.246988 O\n0.118174 0.361177 0.911588 O\n0.117149 0.405412 0.623377 O\n0.859044 0.560579 0.367924 O\n0.648356 0.862258 0.591037 O\n0.009678 0.897846 0.772178 O\n0.499356 0.611633 0.246143 O\n0.393528 0.156619 0.404890 O\n0.637255 0.934026 0.877075 O\n0.873425 0.635148 0.083934 O\n0.357790 0.061603 0.122364 O\n",
"nsites": 21,
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"elements": [
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"C",
"O"
],
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"density_atomic": 0.09604997877318439,
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"formula_full": "Li3 Ni2 C4 O12",
"formula_reduced": "Li3Ni2(CO3)4",
"formula_anonymous": "A2B3C4D12",
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"spacegroup": 1
},
{
"id": "jvasp-37308",
"created_at": "2022-09-04T14:37:44.195604Z",
"updated_at": "2022-09-04T14:37:44.195634Z",
"structure_string": "Sr1 Ga1 Sn1 H1\n1.0\n2.234233 -3.869804 0.000000\n2.234233 3.869804 -0.000000\n0.000000 0.000000 5.142556\nSr Ga Sn H\n1 1 1 1\ndirect\n0.000000 0.000000 0.001220 Sr\n0.666666 0.333332 0.399881 Ga\n0.333332 0.666666 0.550796 Sn\n0.666666 0.333332 0.058802 H\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.04498145866579757,
"volume": 88.92552884332027,
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"formula_full": "Sr1 Ga1 Sn1 H1",
"formula_reduced": "SrGaSnH",
"formula_anonymous": "ABCD",
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"spacegroup": 156
},
{
"id": "jvasp-52253",
"created_at": "2022-09-04T14:37:58.849168Z",
"updated_at": "2022-09-04T14:37:58.849192Z",
"structure_string": "Li4 Cu2 P2 O8\n1.0\n0.000000 6.145967 -0.036813\n4.943726 0.000000 0.000000\n0.000000 -0.247421 -5.407293\nLi Cu P O\n4 2 2 8\ndirect\n0.003819 0.993617 0.834288 Li\n0.250498 0.494355 0.654217 Li\n0.749502 0.994356 0.345782 Li\n0.996182 0.493616 0.165711 Li\n0.494513 0.516526 0.125949 Cu\n0.505487 0.016526 -0.125949 Cu\n0.238362 0.989614 0.340256 P\n0.761639 0.489614 0.659743 P\n0.036218 0.095294 0.187491 O\n0.232726 0.094450 0.610360 O\n0.241233 0.674704 0.333718 O\n0.453342 0.095407 0.227475 O\n0.546658 0.595407 0.772524 O\n0.758768 0.174704 0.666281 O\n0.767274 0.594450 0.389639 O\n0.963782 0.595294 0.812508 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cu-Li-O-P",
"density": 3.4839443997687014,
"density_atomic": 0.09735907761733525,
"volume": 164.34009433498497,
"volume_molar": 6.185494878730989,
"formula_full": "Li4 Cu2 P2 O8",
"formula_reduced": "Li2CuPO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 4
},
{
"id": "jvasp-108845",
"created_at": "2022-09-04T14:37:59.334478Z",
"updated_at": "2022-09-04T14:37:59.334502Z",
"structure_string": "K2 Na1 Ce1 I6\n1.0\n7.516473 -0.000000 4.339638\n2.505491 7.086598 4.339638\n-0.000000 -0.000000 8.679275\nK Na Ce I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Ce\n0.747936 0.252064 0.252064 I\n0.252063 0.252064 0.747937 I\n0.252063 0.747937 0.747937 I\n0.252063 0.747937 0.252064 I\n0.747936 0.252064 0.747937 I\n0.747936 0.747937 0.252064 I\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.6016159973481057,
"density_atomic": 0.021630405037443234,
"volume": 462.3121935391194,
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"formula_full": "K2 Na1 Ce1 I6",
"formula_reduced": "K2NaCeI6",
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},
{
"id": "jvasp-108689",
"created_at": "2022-09-04T14:37:59.205382Z",
"updated_at": "2022-09-04T14:37:59.205403Z",
"structure_string": "Rb2 Na1 Cr1 Cl6\n1.0\n6.175113 -0.000000 3.565203\n2.058371 5.821953 3.565203\n-0.000000 -0.000000 7.130407\nRb Na Cr Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.766563 0.233436 0.233436 Cl\n0.233436 0.766563 0.766564 Cl\n0.233436 0.766563 0.233436 Cl\n0.766563 0.233436 0.766564 Cl\n0.233436 0.233436 0.766564 Cl\n0.766563 0.766563 0.233436 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.970931232767638,
"density_atomic": 0.039009651974080774,
"volume": 256.3468140306484,
"volume_molar": 15.437565974701075,
"formula_full": "Rb2 Na1 Cr1 Cl6",
"formula_reduced": "Rb2NaCrCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-28932",
"created_at": "2022-09-04T14:37:44.192326Z",
"updated_at": "2022-09-04T14:37:44.192346Z",
"structure_string": "Te4 W4 Se2 S2\n1.0\n3.407692 -0.000000 0.000000\n-1.703847 2.951145 -0.000043\n0.000003 -0.000411 38.224208\nTe W Se S\n4 4 2 2\ndirect\n0.333331 0.666665 0.330341 Te\n0.666611 0.333223 0.421036 Te\n0.666645 0.333291 0.519495 Te\n0.333304 0.666610 0.231804 Te\n0.333293 0.666586 0.094349 W\n0.333294 0.666591 0.470242 W\n0.666648 0.333298 0.281116 W\n0.666764 0.333529 0.657231 W\n0.333406 0.666817 0.700364 Se\n0.333445 0.666893 0.614011 Se\n0.666620 0.333241 0.055019 S\n0.666633 0.333268 0.133737 S\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.03121705052766822,
"volume": 384.4053104685271,
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"formula_full": "Te4 W4 Se2 S2",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 156
},
{
"id": "jvasp-26750",
"created_at": "2022-09-04T14:38:28.225996Z",
"updated_at": "2022-09-04T14:38:28.226007Z",
"structure_string": "Zn4 Bi8 B8 O28\n1.0\n4.942165 0.000000 0.000000\n0.000000 10.896086 0.000000\n0.000000 0.000000 11.005410\nZn Bi B O\n4 8 8 28\ndirect\n0.069651 0.741158 0.242750 Zn\n0.069651 0.241158 0.257250 Zn\n0.069651 0.258843 0.757250 Zn\n0.069651 0.758843 0.742750 Zn\n0.583017 0.321990 0.027932 Bi\n0.579229 0.512715 0.315273 Bi\n0.579229 0.487285 0.684727 Bi\n0.583017 0.678010 0.972068 Bi\n0.579229 0.987286 0.815273 Bi\n0.583017 0.178010 0.527932 Bi\n0.583017 0.821990 0.472068 Bi\n0.579229 0.012715 0.184727 Bi\n0.126176 0.486179 0.127602 B\n0.078113 0.615981 0.521569 B\n0.078113 0.115981 0.978431 B\n0.126176 0.013822 0.627602 B\n0.126176 0.986179 0.372398 B\n0.078113 0.384019 0.478431 B\n0.126176 0.513822 0.872398 B\n0.078113 0.884019 0.021569 B\n0.268563 0.128212 0.674295 O\n0.336423 0.634272 0.483311 O\n0.336423 0.865729 0.983311 O\n0.336423 0.134271 0.016689 O\n0.249310 0.587830 0.201252 O\n0.249310 0.912171 0.701252 O\n0.336423 0.365729 0.516689 O\n0.738146 0.699819 0.328149 O\n0.249310 0.412171 0.798748 O\n0.830380 0.019768 0.639523 O\n0.738146 0.800182 0.828149 O\n0.830380 0.980233 0.360477 O\n0.268563 0.871789 0.325705 O\n0.925232 0.696891 0.585971 O\n0.925232 0.803109 0.085971 O\n0.738146 0.300181 0.671851 O\n0.218527 0.000000 0.500000 O\n0.830380 0.519768 0.860477 O\n0.249310 0.087830 0.298748 O\n0.830380 0.480232 0.139523 O\n0.954905 0.000000 0.000000 O\n0.738146 0.199819 0.171851 O\n0.268563 0.371789 0.174295 O\n0.925232 0.196891 0.914029 O\n0.218527 0.500000 0.000000 O\n0.954905 0.500000 0.500000 O\n0.925232 0.303109 0.414029 O\n0.268563 0.628212 0.825705 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 6.9149896584182935,
"density_atomic": 0.08099295562762732,
"volume": 592.6441334069161,
"volume_molar": 7.435388316593057,
"formula_full": "Zn4 Bi8 B8 O28",
"formula_reduced": "ZnBi2B2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.485564055555556,
"spacegroup": 32
},
{
"id": "jvasp-45234",
"created_at": "2022-09-04T14:38:10.075888Z",
"updated_at": "2022-09-04T14:38:10.075914Z",
"structure_string": "Li2 Cr3 Sn1 O8\n1.0\n5.889768 -0.044230 -0.031275\n2.906581 5.122804 -0.031275\n2.906581 1.678115 4.840250\nLi Cr Sn O\n2 3 1 8\ndirect\n0.122261 0.122261 0.122261 Li\n0.497540 0.497540 0.497538 Li\n0.016975 0.497388 0.497388 Cr\n0.497388 0.016976 0.497388 Cr\n0.497389 0.497388 0.016974 Cr\n0.885944 0.885944 0.885941 Sn\n0.261928 0.261928 0.261927 O\n0.246359 0.246360 0.714733 O\n0.246360 0.714734 0.246358 O\n0.714734 0.246360 0.246358 O\n0.292734 0.738620 0.738619 O\n0.738620 0.292734 0.738619 O\n0.738620 0.738620 0.292732 O\n0.743157 0.743157 0.743155 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.696475277825634,
"density_atomic": 0.09505112348705104,
"volume": 147.2891585748299,
"volume_molar": 6.335686038282763,
"formula_full": "Li2 Cr3 Sn1 O8",
"formula_reduced": "Li2Cr3SnO8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-44527",
"created_at": "2022-09-04T14:38:10.113543Z",
"updated_at": "2022-09-04T14:38:10.113572Z",
"structure_string": "Li2 Mn3 V1 O8\n1.0\n5.758471 -0.005239 -0.003705\n2.874698 4.989602 -0.003705\n2.874698 1.659708 4.705477\nLi Mn V O\n2 3 1 8\ndirect\n0.122941 0.122941 0.122942 Li\n0.877058 0.877058 0.877061 Li\n-0.000000 0.500000 0.500001 Mn\n0.500000 -0.000000 0.500001 Mn\n0.500000 0.499999 0.000001 Mn\n0.500000 0.499999 0.500001 V\n0.262445 0.262445 0.262446 O\n0.258021 0.258021 0.715996 O\n0.258021 0.715995 0.258022 O\n0.715995 0.258020 0.258022 O\n0.284005 0.741979 0.741981 O\n0.741979 0.284004 0.741981 O\n0.741979 0.741978 0.284006 O\n0.737554 0.737554 0.737557 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 135.34181517174477,
"volume_molar": 5.821767583415362,
"formula_full": "Li2 Mn3 V1 O8",
"formula_reduced": "Li2Mn3VO8",
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}
]
}