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{
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"structure_string": "Li4 Nb4 Zn4 O16\n1.0\n6.140072 -0.000000 -0.000000\n-0.000000 6.140072 0.000000\n-0.000000 0.000000 8.450348\nLi Nb Zn O\n4 4 4 16\ndirect\n0.212550 0.000000 0.250000 Li\n0.000000 0.212550 0.000000 Li\n0.000000 0.787450 0.500000 Li\n0.787450 0.000000 0.750000 Li\n0.212412 0.500000 0.250000 Nb\n0.787588 0.500000 0.750000 Nb\n0.500000 0.787588 0.500000 Nb\n0.500000 0.212412 0.000000 Nb\n0.741445 0.258554 0.375000 Zn\n0.741445 0.741445 0.125000 Zn\n0.258554 0.741445 0.875000 Zn\n0.258554 0.258554 0.625000 Zn\n0.734828 0.481573 0.985192 O\n0.265171 0.518426 0.485192 O\n0.518426 0.734828 0.735192 O\n0.265171 0.481573 0.014808 O\n0.015222 0.260508 0.251167 O\n0.739491 0.984777 0.498833 O\n0.984777 0.739491 0.751167 O\n0.260508 0.984777 0.501167 O\n0.739491 0.015222 0.001167 O\n0.481573 0.265171 0.235192 O\n0.260508 0.015222 0.998833 O\n0.518426 0.265171 0.764808 O\n0.481573 0.734828 0.264808 O\n0.015222 0.739491 0.248833 O\n0.734828 0.518426 0.514808 O\n0.984777 0.260508 0.748833 O\n",
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{
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"structure_string": "Ba1 Sm2 Co1 O5\n1.0\n3.589572 0.000032 -1.037396\n-0.738846 5.276313 -2.556823\n0.040435 0.024820 6.869191\nBa Sm Co O\n1 2 1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.797048 0.297050 0.594097 Sm\n0.202952 0.702949 0.405902 Sm\n0.499996 0.500000 -0.000000 Co\n0.352715 0.596021 0.705442 O\n0.647286 0.403978 0.294558 O\n0.647283 0.890562 0.294572 O\n0.352718 0.109437 0.705427 O\n0.000003 0.500000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:35:45.107210Z",
"updated_at": "2022-09-04T14:35:45.107236Z",
"structure_string": "Co4 I4 N8 O8\n1.0\n3.823134 0.000000 0.000000\n-0.000000 10.365612 0.000000\n0.000000 0.000000 12.393230\nCo I N O\n4 4 8 8\ndirect\n0.749999 0.561122 0.285867 Co\n0.250000 0.438878 0.714133 Co\n0.749999 0.061122 0.214133 Co\n0.250000 0.938878 0.785867 Co\n0.250000 0.908979 0.150957 I\n0.749999 0.091021 0.849043 I\n0.250000 0.408979 0.349043 I\n0.749999 0.591021 0.650957 I\n0.749999 0.570833 0.153054 N\n0.749999 0.191403 0.137826 N\n0.250000 0.429167 0.846946 N\n0.749999 0.070833 0.346946 N\n0.749999 0.691403 0.362174 N\n0.250000 0.308597 0.637826 N\n0.250000 0.929167 0.653054 N\n0.250000 0.808597 0.862174 N\n0.250000 0.405721 0.939585 O\n0.749999 0.292612 0.095555 O\n0.250000 0.207388 0.595555 O\n0.749999 0.792612 0.404445 O\n0.250000 0.905721 0.560415 O\n0.250000 0.707388 0.904445 O\n0.749999 0.594278 0.060415 O\n0.749999 0.094278 0.439585 O\n",
"nsites": 24,
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{
"id": "jvasp-86821",
"created_at": "2022-09-04T14:35:42.645570Z",
"updated_at": "2022-09-04T14:35:42.645583Z",
"structure_string": "K4 Os2 N2 Cl10\n1.0\n8.206559 0.000000 0.000000\n0.000000 7.440443 -2.193160\n0.000000 0.582262 7.735058\nK Os N Cl\n4 2 2 10\ndirect\n0.874628 0.562501 0.437499 K\n0.561488 0.095605 0.904395 K\n0.374628 0.437498 0.562501 K\n0.061488 0.904394 0.095605 K\n0.521472 0.765196 0.234804 Os\n0.021472 0.234804 0.765196 Os\n0.214559 0.192032 0.807968 N\n0.714559 0.807967 0.192032 N\n0.914958 0.945369 0.721614 Cl\n0.548952 0.455255 0.204838 Cl\n0.214034 0.679531 0.320469 Cl\n0.414958 0.721614 0.945369 Cl\n0.714034 0.320469 0.679531 Cl\n0.548952 0.795162 0.544744 Cl\n0.414958 0.054631 0.278386 Cl\n0.048952 0.204837 0.455256 Cl\n0.048952 0.544744 0.795163 Cl\n0.914958 0.278386 0.054631 Cl\n",
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{
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"created_at": "2022-09-04T14:35:44.090909Z",
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"structure_string": "Na4 Co4 P4 O16\n1.0\n5.227151 -0.004701 0.000000\n-0.033862 7.438555 0.000000\n0.000000 0.000000 9.943903\nNa Co P O\n4 4 4 16\ndirect\n0.711918 0.514848 0.118569 Na\n0.211918 0.014848 0.381430 Na\n0.288082 0.485152 0.881430 Na\n0.788082 0.985151 0.618569 Na\n0.800940 0.494226 0.670981 Co\n0.699060 0.005774 0.170981 Co\n0.300940 0.994225 0.829019 Co\n0.199061 0.505774 0.329019 Co\n0.806562 0.221241 0.903961 P\n0.693438 0.278759 0.403961 P\n0.193438 0.778759 0.096039 P\n0.306562 0.721240 0.596038 P\n0.221764 0.914481 0.639924 O\n0.742786 0.285891 0.557455 O\n0.242787 0.785891 0.942544 O\n0.095615 0.205160 0.870756 O\n0.159328 0.571621 0.671287 O\n0.595616 0.705160 0.629244 O\n0.278236 0.585518 0.139924 O\n0.904385 0.794839 0.129244 O\n0.404385 0.294839 0.370756 O\n0.340673 0.928378 0.171288 O\n0.257214 0.714108 0.442545 O\n0.778236 0.085518 0.360075 O\n0.840673 0.428378 0.328712 O\n0.757214 0.214108 0.057455 O\n0.659327 0.071622 0.828712 O\n0.721764 0.414481 0.860075 O\n",
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{
"id": "jvasp-87189",
"created_at": "2022-09-04T14:35:45.418599Z",
"updated_at": "2022-09-04T14:35:45.418629Z",
"structure_string": "Sr2 Fe6 P8 O28\n1.0\n6.986202 0.000000 -2.839092\n0.000000 7.688302 0.000000\n0.045940 0.000000 9.679532\nSr Fe P O\n2 6 8 28\ndirect\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.819123 0.129500 0.472656 Fe\n0.819123 0.370499 0.972656 Fe\n0.180877 0.870499 0.527344 Fe\n0.000000 0.000000 0.000000 Fe\n0.180877 0.629500 0.027344 Fe\n-0.000000 0.500000 0.500000 Fe\n0.598073 0.058363 0.700044 P\n0.401926 0.558363 0.799956 P\n0.401926 0.941637 0.299956 P\n0.598073 0.441637 0.200044 P\n0.116588 0.293839 0.807095 P\n0.883412 0.706160 0.192905 P\n0.116588 0.206160 0.307095 P\n0.883412 0.793839 0.692904 P\n-0.007571 0.784985 0.861716 O\n0.028682 0.422090 0.884905 O\n0.028682 0.077910 0.384905 O\n0.971317 0.577908 0.115095 O\n0.007571 0.284985 0.638284 O\n0.971317 0.922090 0.615095 O\n0.840508 0.620443 0.610989 O\n0.394553 0.017638 0.688212 O\n0.159492 0.120443 0.889011 O\n0.159492 0.379557 0.389011 O\n0.840508 0.879557 0.110989 O\n0.279423 0.612244 0.637584 O\n0.720577 0.112244 0.862416 O\n0.720577 0.387756 0.362416 O\n0.279423 0.887755 0.137584 O\n0.622422 0.183997 0.587123 O\n0.007571 0.215015 0.138284 O\n0.377577 0.683997 0.912876 O\n0.622422 0.316002 0.087124 O\n0.677442 0.869571 0.675504 O\n0.322557 0.369571 0.824495 O\n0.322557 0.130428 0.324496 O\n0.677442 0.630428 0.175504 O\n0.394553 0.482362 0.188212 O\n0.605447 0.982362 0.311788 O\n0.605447 0.517638 0.811788 O\n0.377578 0.816002 0.412876 O\n-0.007571 0.715014 0.361716 O\n",
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"formula_full": "Sr2 Fe6 P8 O28",
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{
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"structure_string": "Nb4 Tl2 P2 S20\n1.0\n6.774924 0.000000 -1.731747\n0.000000 7.413830 0.000000\n0.034494 0.000000 12.996302\nNb Tl P S\n4 2 2 20\ndirect\n0.841311 0.443254 0.158960 Nb\n0.341311 0.556746 0.658960 Nb\n0.544854 0.435042 0.870286 Nb\n0.044855 0.564958 0.370286 Nb\n0.870043 0.993208 0.614250 Tl\n0.370043 0.006792 0.114250 Tl\n0.824433 0.092999 0.989859 P\n0.324433 0.907001 0.489859 P\n0.470819 0.450122 0.054693 S\n0.533060 0.091195 0.902238 S\n0.693203 0.636552 0.281589 S\n0.343262 0.912025 0.651706 S\n0.634722 0.666611 0.023543 S\n0.703754 0.611535 0.748399 S\n0.736123 0.372449 0.325239 S\n0.193203 0.363448 0.781589 S\n0.915329 0.359137 0.972917 S\n0.135745 0.648876 0.196910 S\n0.843262 0.087975 0.151706 S\n0.635745 0.351124 0.696909 S\n0.970818 0.549878 0.554693 S\n0.236123 0.627551 0.825238 S\n0.203755 0.388465 0.248400 S\n0.134722 0.333389 0.523543 S\n0.415330 0.640863 0.472917 S\n0.033061 0.908805 0.402238 S\n0.483763 0.094827 0.440087 S\n0.983762 0.905173 0.940087 S\n",
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{
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"created_at": "2022-09-04T14:35:41.678335Z",
"updated_at": "2022-09-04T14:35:41.678353Z",
"structure_string": "Re2 Pb2 Cl2 O8\n1.0\n4.443643 0.000000 0.000000\n0.000000 5.754104 0.000000\n0.000000 0.000000 9.458390\nRe Pb Cl O\n2 2 2 8\ndirect\n0.245928 0.000000 0.130013 Re\n0.745928 0.500000 0.869987 Re\n0.710351 0.500000 0.324173 Pb\n0.210351 0.000000 0.675827 Pb\n0.666544 0.000000 0.460676 Cl\n0.166544 0.500000 0.539324 Cl\n0.640071 0.245313 0.778044 O\n0.140071 0.745312 0.221956 O\n0.629001 0.500000 0.047386 O\n0.637343 0.000000 0.127650 O\n0.640071 0.754687 0.778044 O\n0.140071 0.254687 0.221956 O\n0.129001 0.000000 0.952614 O\n0.137344 0.500000 0.872350 O\n",
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{
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"structure_string": "Li4 V6 W2 O16\n1.0\n5.845730 -0.000002 -0.000027\n-2.922868 5.062556 0.000055\n0.000333 -0.000576 9.710324\nLi V W O\n4 6 2 16\ndirect\n0.333344 0.666698 0.899575 Li\n0.000040 0.999966 0.991015 Li\n0.999959 0.999926 0.491015 Li\n0.666655 0.333352 0.399575 Li\n0.826242 0.652501 0.713893 V\n0.347539 0.173792 0.713877 V\n0.826249 0.173783 0.713880 V\n0.173751 0.347535 0.213880 V\n0.173757 0.826258 0.213894 V\n0.652461 0.826255 0.213878 V\n0.333327 0.666663 0.489030 W\n0.666672 0.333337 0.989030 W\n0.339102 0.169553 0.095612 O\n0.830452 0.660916 0.095618 O\n0.666688 0.333365 0.597928 O\n0.517614 0.035245 0.847430 O\n0.517625 0.482412 0.847447 O\n0.660898 0.830452 0.595612 O\n0.482385 0.517630 0.347430 O\n0.035214 0.517634 0.347442 O\n0.169547 0.339086 0.595594 O\n0.000019 0.000039 0.805573 O\n0.999981 0.000022 0.305573 O\n0.333311 0.666676 0.097928 O\n0.964785 0.482419 0.847441 O\n0.169548 0.830464 0.595618 O\n0.482375 0.964788 0.347447 O\n0.830453 0.169540 0.095594 O\n",
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{
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"structure_string": "Na4 B12 H16 O28\n1.0\n8.887491 4.942383 -2.254594\n-8.887491 4.942383 2.254594\n-0.001273 0.000000 6.230245\nNa B H O\n4 12 16 28\ndirect\n0.936694 0.590982 0.599550 Na\n0.590982 0.936693 0.900449 Na\n0.063306 0.409017 0.400449 Na\n0.409017 0.063306 0.099550 Na\n0.675667 0.717187 0.484263 B\n0.717187 0.675667 0.015736 B\n0.324333 0.282812 0.515736 B\n0.282812 0.324332 0.984263 B\n0.995444 0.802343 0.002058 B\n0.802343 0.995444 0.497942 B\n0.004555 0.197656 0.997941 B\n0.510546 0.829398 0.445100 B\n0.829398 0.510546 0.054899 B\n0.489453 0.170601 0.554899 B\n0.170601 0.489453 0.945100 B\n0.197656 0.004555 0.502058 B\n0.634017 0.130840 0.447384 H\n0.031019 0.131608 0.526507 H\n0.131608 0.031019 0.973492 H\n0.868391 0.968980 0.026508 H\n0.365982 0.869159 0.552616 H\n0.869159 0.365982 0.947383 H\n0.130840 0.634017 0.052616 H\n0.968981 0.868391 0.473492 H\n0.757873 0.364985 0.334873 H\n0.635015 0.242126 0.834873 H\n0.242127 0.635014 0.665126 H\n0.614507 0.492338 0.501819 H\n0.492338 0.614506 0.998180 H\n0.385493 0.507661 0.498180 H\n0.507662 0.385493 0.001820 H\n0.364985 0.757873 0.165126 H\n0.936707 0.136246 0.519839 O\n0.132919 0.190669 0.982288 O\n0.190669 0.132919 0.517711 O\n0.867080 0.809330 0.017712 O\n0.809330 0.867080 0.482288 O\n0.975784 0.662843 0.998568 O\n0.337156 0.024216 0.498568 O\n0.136246 0.936706 0.980160 O\n0.662843 0.975784 0.501432 O\n0.303994 0.465115 0.985214 O\n0.465116 0.303994 0.514785 O\n0.024216 0.337156 0.001432 O\n0.063293 0.863753 0.480161 O\n0.595614 0.202656 0.402526 O\n0.404386 0.797343 0.597474 O\n0.797343 0.404386 0.902525 O\n0.202656 0.595613 0.097474 O\n0.458267 0.857425 0.213296 O\n0.857425 0.458267 0.286704 O\n0.541733 0.142574 0.786704 O\n0.142574 0.541732 0.713295 O\n0.704054 0.602464 0.494511 O\n0.602464 0.704054 0.005489 O\n0.295945 0.397535 0.505489 O\n0.397536 0.295945 0.994510 O\n0.696006 0.534884 0.014785 O\n0.863753 0.063293 0.019839 O\n0.534884 0.696006 0.485215 O\n",
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"chemical_system": "B-H-Na-O",
"density": 2.080746783436869,
"density_atomic": 0.10962839855186618,
"volume": 547.3034432005633,
"volume_molar": 5.493230622310761,
"formula_full": "Na4 B12 H16 O28",
"formula_reduced": "NaB3H4O7",
"formula_anonymous": "AB3C4D7",
"energy_above_hull": 3.1737554166666677,
"spacegroup": 15
},
{
"id": "jvasp-50712",
"created_at": "2022-09-04T14:35:47.153020Z",
"updated_at": "2022-09-04T14:35:47.153036Z",
"structure_string": "Li3 Sb1 P2 O8\n1.0\n5.146346 -0.012365 0.013312\n1.992728 4.745469 0.014592\n0.163971 0.104951 6.242047\nLi Sb P O\n3 1 2 8\ndirect\n0.350793 0.820997 0.295760 Li\n0.969225 0.532279 0.500914 Li\n0.680959 0.150309 0.706228 Li\n0.011715 0.489778 0.000975 Sb\n0.355912 0.853759 0.760855 P\n0.647662 0.145650 0.241161 P\n0.749950 0.278604 0.417813 O\n0.742001 0.216468 0.014996 O\n0.682572 0.750255 0.731002 O\n0.251855 0.186715 0.750314 O\n0.750999 0.819044 0.270961 O\n0.314650 0.249891 0.251753 O\n0.284992 0.759508 0.987010 O\n0.222799 0.751642 0.584203 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.6188893759577647,
"density_atomic": 0.09175484334614846,
"volume": 152.5805013603968,
"volume_molar": 6.563294688740578,
"formula_full": "Li3 Sb1 P2 O8",
"formula_reduced": "Li3Sb(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.39348965,
"spacegroup": 5
},
{
"id": "jvasp-91420",
"created_at": "2022-09-04T14:35:46.465794Z",
"updated_at": "2022-09-04T14:35:46.465813Z",
"structure_string": "Rb8 Li4 Nb4 S16\n1.0\n7.041695 0.043767 0.291883\n1.168688 10.789806 3.592270\n0.051034 0.006479 11.867612\nRb Li Nb S\n8 4 4 16\ndirect\n0.265482 0.371978 0.278110 Rb\n0.734519 0.628023 0.721889 Rb\n0.749500 0.156197 0.856334 Rb\n0.751747 0.651547 0.348109 Rb\n0.250500 0.843804 0.143665 Rb\n0.675466 0.098304 0.251823 Rb\n0.324534 0.901696 0.748177 Rb\n0.248253 0.348454 0.651891 Rb\n0.171084 0.009438 0.414394 Li\n0.783651 0.480603 0.071386 Li\n0.828916 0.990563 0.585605 Li\n0.216349 0.519398 0.928614 Li\n0.776769 0.274682 0.485938 Nb\n0.223231 0.725319 0.514062 Nb\n0.211578 0.229205 0.013202 Nb\n0.788423 0.770796 0.986797 Nb\n0.266098 0.101093 0.898369 S\n0.454786 0.856813 0.465290 S\n0.160576 0.115651 0.206984 S\n0.061115 0.146563 0.532168 S\n0.958472 0.376320 0.935533 S\n0.533698 0.661745 0.993905 S\n0.733902 0.898907 0.101631 S\n0.041529 0.623681 0.064466 S\n0.240331 0.619275 0.713297 S\n0.938885 0.853438 0.467831 S\n0.746900 0.404429 0.599367 S\n0.253100 0.595572 0.400633 S\n0.759669 0.380726 0.286702 S\n0.466302 0.338256 0.006094 S\n0.545214 0.143188 0.534709 S\n0.839424 0.884350 0.793015 S\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Nb",
"S"
],
"chemical_system": "Li-Nb-Rb-S",
"density": 2.9425144246875976,
"density_atomic": 0.03552546857969608,
"volume": 900.7622215654321,
"volume_molar": 16.95161527986669,
"formula_full": "Rb8 Li4 Nb4 S16",
"formula_reduced": "Rb2LiNbS4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.562129925,
"spacegroup": 2
}
]
}