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{
"id": "jvasp-44472",
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"structure_string": "Li4 Cu2 Sb2 P4 O16\n1.0\n0.000000 4.758281 0.256818\n6.895640 0.000000 0.000000\n0.000000 -1.109395 -10.294860\nLi Cu Sb P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.967685 0.250000 0.260246 Cu\n0.032316 0.750000 0.739754 Cu\n0.441331 0.750000 0.218576 Sb\n0.558670 0.250000 0.781424 Sb\n0.562532 0.750000 0.926323 P\n0.098476 0.250000 0.567217 P\n0.901525 0.750000 0.432783 P\n0.437469 0.250000 0.073676 P\n0.673519 0.934227 0.867485 O\n0.673519 0.565773 0.867485 O\n0.259602 0.424398 0.648602 O\n0.259602 0.075602 0.648602 O\n0.778150 0.250000 0.565482 O\n0.808741 0.750000 0.568606 O\n0.191260 0.250000 0.431393 O\n0.764292 0.250000 0.079033 O\n0.740399 0.924398 0.351398 O\n0.740399 0.575602 0.351398 O\n0.326482 0.434227 0.132514 O\n0.326482 0.065773 0.132514 O\n0.235709 0.750000 0.920967 O\n0.716367 0.750000 0.076289 O\n0.221851 0.750000 0.434518 O\n0.283633 0.250000 0.923711 O\n",
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{
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"structure_string": "Nd2 Ti4 Cd2 O12 F2\n1.0\n6.254675 0.162243 3.692904\n2.184977 6.180049 3.784492\n0.070812 0.162243 7.263158\nNd Ti Cd O F\n2 4 2 12 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 -0.000000 Nd\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.500000 -0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n-0.000000 -0.000000 0.500000 Cd\n0.500000 -0.000000 -0.000000 Cd\n0.824372 0.819970 0.419315 O\n0.832659 0.417340 0.832660 O\n0.419315 0.819970 0.824373 O\n0.824372 0.436341 0.419316 O\n0.409276 0.840724 0.409275 O\n0.419315 0.436341 0.824373 O\n0.175628 0.563659 0.580685 O\n0.590724 0.159275 0.590725 O\n0.580684 0.180029 0.175628 O\n0.175627 0.180029 0.580685 O\n0.167341 0.582660 0.167340 O\n0.580684 0.563659 0.175627 O\n0.122785 0.127215 0.122785 F\n0.877214 0.872785 0.877215 F\n",
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"density_atomic": 0.08027062284711287,
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"formula_full": "Nd2 Ti4 Cd2 O12 F2",
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{
"id": "jvasp-46823",
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"updated_at": "2022-09-04T14:38:14.043084Z",
"structure_string": "K2 Nb2 P2 C2 O14\n1.0\n0.000000 5.026185 -0.418843\n6.456167 0.000000 0.000000\n0.000000 0.626951 -9.694182\nK Nb P C O\n2 2 2 2 14\ndirect\n0.903961 0.651655 0.157768 K\n0.096039 0.151655 0.842231 K\n0.266966 0.226104 0.329299 Nb\n0.733035 0.726104 0.670701 Nb\n0.325088 0.728766 0.433844 P\n0.674913 0.228766 0.566155 P\n0.477186 0.244404 0.072964 C\n0.522815 0.744404 0.927035 C\n0.383432 0.748255 0.821300 O\n0.719623 0.419362 0.658979 O\n0.725554 0.038872 0.656713 O\n0.127958 0.733226 0.569156 O\n0.383945 0.227525 0.536569 O\n0.616056 0.727525 0.463430 O\n0.616569 0.248255 0.178699 O\n0.274447 0.538872 0.343287 O\n0.280378 0.919363 0.341020 O\n0.788833 0.741764 0.880648 O\n0.211168 0.241764 0.119352 O\n0.427561 0.742219 0.051767 O\n0.872043 0.233226 0.430843 O\n0.572440 0.242219 -0.051767 O\n",
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{
"id": "jvasp-44555",
"created_at": "2022-09-04T14:38:15.447269Z",
"updated_at": "2022-09-04T14:38:15.447293Z",
"structure_string": "K2 Si2 P2 C2 O14\n1.0\n0.000000 4.877628 -0.405292\n5.963782 0.000000 0.000000\n0.000000 0.677289 -9.251108\nK Si P C O\n2 2 2 2 14\ndirect\n0.899059 0.702735 0.158422 K\n0.100941 0.202736 0.841578 K\n0.273745 0.228963 0.343150 Si\n0.726256 0.728963 0.656850 Si\n0.295107 0.729769 0.440719 P\n0.704893 0.229769 0.559281 P\n0.464488 0.230445 0.103134 C\n0.535513 0.730445 0.896866 C\n0.400892 0.730320 0.782401 O\n0.729609 0.430643 0.659635 O\n0.728900 0.028231 0.659279 O\n0.070026 0.730091 0.574356 O\n0.417609 0.229253 0.508436 O\n0.582392 0.729253 0.491564 O\n0.599108 0.230320 0.217599 O\n0.271100 0.528231 0.340721 O\n0.270391 0.930643 0.340365 O\n0.806505 0.730459 0.844346 O\n0.193496 0.230459 0.155654 O\n0.431263 0.731238 0.026701 O\n0.929975 0.230091 0.425644 O\n0.568737 0.231238 -0.026701 O\n",
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"formula_full": "K2 Si2 P2 C2 O14",
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{
"id": "jvasp-12712",
"created_at": "2022-09-04T14:38:14.749412Z",
"updated_at": "2022-09-04T14:38:14.749437Z",
"structure_string": "Li2 V2 P2 O8 F2\n1.0\n5.174304 -0.020492 0.001662\n-0.740951 5.278286 0.009173\n-2.347359 -2.449414 6.431068\nLi V P O F\n2 2 2 8 2\ndirect\n0.264712 0.616831 0.190076 Li\n0.735287 0.383170 0.809923 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.320211 0.637742 0.763354 P\n0.679788 0.362260 0.236645 P\n0.313048 0.336805 0.659621 O\n0.686951 0.663197 0.340378 O\n0.370092 0.239610 0.078941 O\n0.754333 0.221741 0.395774 O\n0.629907 0.760392 0.921059 O\n0.245666 0.778261 0.604225 O\n0.120160 0.657367 0.886084 O\n0.879839 0.342635 0.113915 O\n0.134635 0.932841 0.266265 F\n0.865364 0.067161 0.733734 F\n",
"nsites": 16,
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"elements": [
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{
"id": "jvasp-52430",
"created_at": "2022-09-04T14:38:15.155317Z",
"updated_at": "2022-09-04T14:38:15.155341Z",
"structure_string": "K4 Na2 Fe1 H3 F12\n1.0\n0.000000 5.751218 -0.007468\n5.915750 0.000000 0.000000\n0.000000 -0.572973 -8.351328\nK Na Fe H F\n4 2 1 3 12\ndirect\n0.946319 0.499294 0.244050 K\n0.515821 0.985164 0.731543 K\n0.053682 0.499294 0.755951 K\n0.484180 0.985164 0.268458 K\n0.000000 0.008296 0.000000 Na\n0.500000 0.486966 0.500000 Na\n0.000000 0.990162 0.500000 Fe\n0.631384 0.389656 0.874116 H\n0.368617 0.389656 0.125884 H\n0.500000 0.754547 0.000000 H\n0.700409 0.771739 0.011750 F\n0.299592 0.771739 0.988251 F\n0.469509 0.475799 0.236713 F\n0.530492 0.475799 0.763287 F\n0.744265 0.289340 0.963901 F\n0.230877 0.763085 0.504300 F\n0.230059 0.215211 0.504906 F\n0.011425 0.990726 0.725558 F\n0.988576 0.990726 0.274442 F\n0.769124 0.763085 0.495701 F\n0.255736 0.289340 0.036100 F\n0.769942 0.215211 0.495094 F\n",
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{
"id": "jvasp-44554",
"created_at": "2022-09-04T14:38:15.395035Z",
"updated_at": "2022-09-04T14:38:15.395062Z",
"structure_string": "K4 Nd2 P2 C2 O14\n1.0\n0.000000 5.158188 0.325595\n7.289899 0.000000 0.000000\n0.000000 -1.079775 -9.567859\nK Nd P C O\n4 2 2 2 14\ndirect\n0.144443 0.038237 0.179524 K\n0.144443 0.461763 0.179524 K\n0.855558 0.538238 0.820477 K\n0.855558 0.961763 0.820477 K\n0.743666 0.750000 0.370408 Nd\n0.256336 0.250000 0.629593 Nd\n0.674052 0.250000 0.422301 P\n0.325950 0.750000 0.577700 P\n0.582431 0.750000 0.060295 C\n0.417571 0.250000 0.939706 C\n0.564758 0.250000 0.840628 O\n0.223107 0.925463 0.639688 O\n0.223107 0.574537 0.639688 O\n0.768768 0.250000 0.587368 O\n0.631233 0.750000 0.599290 O\n0.368768 0.250000 0.400710 O\n0.837379 0.750000 0.106965 O\n0.776894 0.425463 0.360312 O\n0.776894 0.074537 0.360312 O\n0.435243 0.750000 0.159373 O\n0.162623 0.250000 0.893036 O\n0.516443 0.250000 0.069172 O\n0.231233 0.750000 0.412632 O\n0.483559 0.750000 0.930828 O\n",
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{
"id": "jvasp-117289",
"created_at": "2022-09-04T14:38:26.249680Z",
"updated_at": "2022-09-04T14:38:26.249706Z",
"structure_string": "Li4 Co1 Sn3 P4 O16\n1.0\n6.834042 -0.000000 0.000000\n0.000000 4.769405 0.105485\n0.000000 0.011612 10.731037\nLi Co Sn P O\n4 1 3 4 16\ndirect\n0.277885 0.950278 0.003458 Li\n0.722115 0.950278 0.003458 Li\n0.765330 0.505249 0.485628 Li\n0.234670 0.505249 0.485628 Li\n-0.000000 0.042654 0.270457 Co\n-0.000000 0.450251 0.782029 Sn\n0.500000 0.557110 0.217837 Sn\n0.500000 0.920228 0.703241 Sn\n-0.000000 0.924786 0.557578 P\n-0.000000 0.621595 0.101641 P\n0.500000 0.365232 0.928082 P\n0.500000 0.110955 0.419709 P\n0.820300 0.794542 0.628891 O\n0.500000 0.789904 0.433032 O\n0.500000 0.683041 0.946999 O\n0.178931 0.767542 0.163389 O\n0.821069 0.767542 0.163389 O\n-0.000000 0.719312 0.960961 O\n0.500000 0.207400 0.057390 O\n0.315753 0.232378 0.349811 O\n0.317035 0.257372 0.855001 O\n-0.000000 0.301402 0.118530 O\n-0.000000 0.245761 0.553478 O\n0.684246 0.232378 0.349811 O\n0.179700 0.794542 0.628891 O\n0.500000 0.246892 0.552929 O\n0.682965 0.257372 0.855001 O\n-0.000000 0.798735 0.423744 O\n",
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{
"id": "jvasp-117399",
"created_at": "2022-09-04T14:38:26.451295Z",
"updated_at": "2022-09-04T14:38:26.451326Z",
"structure_string": "Ba2 Y2 Mn2 Co2 O10\n1.0\n5.169246 -0.059539 1.767628\n-0.550260 5.136205 1.779199\n-0.020934 -0.042312 8.502245\nBa Y Mn Co O\n2 2 2 2 10\ndirect\n0.006656 0.006655 0.986709 Ba\n0.506649 0.506633 0.986710 Ba\n0.247740 0.247731 0.504523 Y\n0.747732 0.747749 0.504524 Y\n0.362618 0.862608 0.274756 Mn\n0.867500 0.367505 0.265004 Mn\n0.138420 0.638426 0.723151 Co\n0.651393 0.151399 0.697217 Co\n0.097464 0.597448 0.314844 O\n0.587698 0.087703 0.314834 O\n0.408772 0.400201 0.691019 O\n0.900216 0.908797 0.690997 O\n0.484990 0.984949 0.030050 O\n0.408785 0.908785 0.690991 O\n-0.002007 0.498021 0.004014 O\n0.097485 0.087687 0.314814 O\n0.900218 0.400236 0.690995 O\n0.587682 0.597478 0.314848 O\n",
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{
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"created_at": "2022-09-04T14:38:26.604712Z",
"updated_at": "2022-09-04T14:38:26.604733Z",
"structure_string": "Li4 V3 Cr3 Fe2 O16\n1.0\n5.729414 -0.000516 0.018714\n-2.848486 4.970661 -0.037331\n-0.000828 0.036475 9.284559\nLi V Cr Fe O\n4 3 3 2 16\ndirect\n0.331846 0.668164 0.108679 Li\n-0.001849 0.001847 0.004236 Li\n0.002027 0.997801 0.504556 Li\n0.665050 0.335047 0.612974 Li\n0.824097 0.651695 0.288050 V\n0.173017 0.827088 0.788648 V\n0.348248 0.175882 0.288076 V\n0.168425 0.343097 0.787997 Cr\n0.828656 0.171302 0.289118 Cr\n0.656989 0.831650 0.787993 Cr\n0.333897 0.666118 0.514571 Fe\n0.667098 0.332938 0.011414 Fe\n0.829674 0.170376 0.899317 O\n0.835424 0.661763 0.896301 O\n0.666167 0.333771 0.407521 O\n0.521346 0.045259 0.155417 O\n0.954750 0.478661 0.155398 O\n0.171199 0.828772 0.394121 O\n0.043065 0.525454 0.653437 O\n0.476755 0.523330 0.657637 O\n0.176869 0.338310 0.397984 O\n0.001639 0.998366 0.193078 O\n0.000867 0.999254 0.692678 O\n0.330113 0.669951 0.903982 O\n0.520322 0.479715 0.151285 O\n0.661646 0.823067 0.397972 O\n0.474628 0.956992 0.653417 O\n0.338310 0.164646 0.896303 O\n",
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{
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"created_at": "2022-09-04T14:38:31.388535Z",
"updated_at": "2022-09-04T14:38:31.388557Z",
"structure_string": "Li4 Fe3 Co3 Sn2 O16\n1.0\n5.753485 0.030634 -0.026297\n2.875918 4.983185 -0.023979\n0.056587 0.028446 9.519408\nLi Fe Co Sn O\n4 3 3 2 16\ndirect\n0.668379 0.668359 0.103627 Li\n0.000196 0.000178 0.005166 Li\n0.000424 0.000402 0.504487 Li\n0.335129 0.335106 0.607866 Li\n0.830707 0.830685 0.785154 Fe\n0.655399 0.175059 0.285250 Fe\n0.175078 0.655380 0.285250 Fe\n0.339088 0.831500 0.784725 Co\n0.168327 0.168307 0.285126 Co\n0.831521 0.339066 0.784725 Co\n0.666602 0.666581 0.507986 Sn\n0.331404 0.331382 0.004907 Sn\n0.154740 0.154717 0.897747 O\n0.687628 0.154148 0.894594 O\n0.331139 0.331119 0.391923 O\n0.032370 0.485750 0.169426 O\n0.485765 0.032351 0.169428 O\n0.843802 0.843785 0.394673 O\n0.515860 0.971134 0.668956 O\n0.516597 0.516575 0.668936 O\n0.313246 0.839536 0.395290 O\n-0.001749 -0.001767 0.193221 O\n0.999263 -0.000760 0.691839 O\n0.668273 0.668252 0.888512 O\n0.486221 0.486199 0.164503 O\n0.839561 0.313222 0.395290 O\n0.971156 0.515837 0.668955 O\n0.154167 0.687612 0.894593 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Fe-Li-O-Sn",
"density": 5.281955291479516,
"density_atomic": 0.10290395672791872,
"volume": 272.0983807652108,
"volume_molar": 5.8521955340577705,
"formula_full": "Li4 Fe3 Co3 Sn2 O16",
"formula_reduced": "Li4Fe3Co3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 2.797970664285714,
"spacegroup": 8
},
{
"id": "jvasp-40738",
"created_at": "2022-09-04T14:38:31.613641Z",
"updated_at": "2022-09-04T14:38:31.613675Z",
"structure_string": "Li2 Mn1 V4 Ni1 O12\n1.0\n6.633883 -0.261931 -0.048871\n-0.966885 6.568269 0.048871\n-1.466715 1.318020 5.540199\nLi Mn V Ni O\n2 1 4 1 12\ndirect\n0.276802 0.276802 0.250000 Li\n0.716947 0.716947 0.750000 Li\n0.073753 0.073752 0.750000 Mn\n0.201034 0.613244 0.774872 V\n0.388359 0.804742 0.270024 V\n0.613244 0.201033 0.725129 V\n0.804742 0.388358 0.229976 V\n0.924029 0.924029 0.250000 Ni\n0.781662 0.009725 0.821951 O\n0.605088 0.324350 0.411763 O\n0.639842 0.914660 0.277898 O\n0.684306 0.393482 0.911544 O\n0.324351 0.605088 0.088237 O\n0.081326 0.364042 0.773854 O\n0.393483 0.684305 0.588457 O\n0.210676 0.991940 0.164045 O\n0.914660 0.639842 0.222103 O\n0.009726 0.781662 0.678050 O\n0.364042 0.081325 0.726146 O\n0.991940 0.210676 0.335956 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O-V",
"density": 3.632832098263893,
"density_atomic": 0.08361775909116559,
"volume": 239.18364014269605,
"volume_molar": 7.201987742142511,
"formula_full": "Li2 Mn1 V4 Ni1 O12",
"formula_reduced": "Li2MnV4NiO12",
"formula_anonymous": "ABC2D4E12",
"energy_above_hull": 3.240115922068965,
"spacegroup": 5
}
]
}