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{
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{
"id": "mp-774346",
"created_at": "2022-09-04T14:43:06.258927Z",
"structure_string": "Li6 V4 P6 O24\n1.0\n4.416015 7.421713 0.000000\n-4.416015 7.421713 0.000000\n0.000000 4.768894 7.189397\nLi V P O\n6 4 6 24\ndirect\n0.494609 0.003343 0.221909 Li\n0.349113 0.650887 0.500000 Li\n0.996657 0.505391 0.778091 Li\n0.653967 0.346033 0.000000 Li\n0.246342 0.157679 0.595834 Li\n0.842321 0.753658 0.404166 Li\n0.354839 0.861876 0.107799 V\n0.138124 0.645161 0.892201 V\n0.854607 0.354658 0.604270 V\n0.645342 0.145393 0.395730 V\n0.748744 0.549406 0.201247 P\n0.450594 0.251256 0.798753 P\n0.046585 0.953415 0.500000 P\n0.957844 0.042156 0.000000 P\n0.537452 0.749291 0.706374 P\n0.250709 0.462548 0.293626 P\n0.211195 0.501930 0.122880 O\n0.991737 0.883625 0.943802 O\n0.579595 0.732281 0.201261 O\n0.379427 0.701951 0.719749 O\n0.907403 0.572006 0.012765 O\n0.695593 0.388859 0.229785 O\n0.427994 0.092597 0.987235 O\n0.267719 0.420405 0.798739 O\n0.067447 0.760514 0.653914 O\n0.116375 0.008263 0.056198 O\n0.764499 0.064911 0.159384 O\n0.498070 0.788805 0.877120 O\n0.486773 0.192118 0.637561 O\n0.239486 0.932553 0.346086 O\n0.888282 0.987198 0.439023 O\n0.935089 0.235501 0.840616 O\n0.730417 0.588698 0.682731 O\n0.566116 0.911243 0.518510 O\n0.298049 0.620573 0.280251 O\n0.088757 0.433884 0.481490 O\n0.611141 0.304407 0.770215 O\n0.411302 0.269583 0.317269 O\n0.012802 0.111718 0.560977 O\n0.807882 0.513227 0.362439 O\n",
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"elements": [
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"formula_full": "Li6 V4 P6 O24",
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"energy": -306.36612908,
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{
"id": "mp-554805",
"created_at": "2022-09-04T14:43:06.258869Z",
"structure_string": "Sr12 Se12 Cl8 O32\n1.0\n5.601046 0.000000 0.000000\n0.000000 11.741254 0.000000\n0.000000 0.000000 17.750782\nSr Se Cl O\n12 12 8 32\ndirect\n0.750000 0.039234 0.801058 Sr\n0.750000 0.539234 0.698942 Sr\n0.750000 0.371212 0.923749 Sr\n0.250000 0.960766 0.198942 Sr\n0.750000 0.871212 0.576251 Sr\n0.250000 0.132180 0.986488 Sr\n0.250000 0.128788 0.423749 Sr\n0.250000 0.628788 0.076251 Sr\n0.250000 0.460766 0.301058 Sr\n0.750000 0.867820 0.013512 Sr\n0.250000 0.632180 0.513512 Sr\n0.750000 0.367820 0.486488 Sr\n0.750000 0.629324 0.396872 Se\n0.750000 0.129324 0.103128 Se\n0.750000 0.255467 0.307314 Se\n0.250000 0.554863 0.834828 Se\n0.750000 0.445137 0.165172 Se\n0.250000 0.054863 0.665172 Se\n0.250000 0.870676 0.896872 Se\n0.250000 0.244533 0.807314 Se\n0.750000 0.945137 0.334828 Se\n0.750000 0.755467 0.192686 Se\n0.250000 0.370676 0.603128 Se\n0.250000 0.744533 0.692686 Se\n0.750000 0.102610 0.499538 Cl\n0.750000 0.255793 0.695844 Cl\n0.250000 0.744207 0.304156 Cl\n0.250000 0.897390 0.500462 Cl\n0.750000 0.755793 0.804156 Cl\n0.250000 0.397390 0.999538 Cl\n0.750000 0.602610 0.000462 Cl\n0.250000 0.244207 0.195844 Cl\n0.482722 0.216391 0.866320 O\n0.990168 0.530845 0.175845 O\n0.990168 0.030845 0.324155 O\n0.517278 0.783609 0.133680 O\n0.517278 0.283609 0.366320 O\n0.982722 0.283609 0.366320 O\n0.009832 0.469155 0.824155 O\n0.017278 0.216391 0.866320 O\n0.985319 0.035442 0.087527 O\n0.982722 0.783609 0.133680 O\n0.017278 0.716391 0.633680 O\n0.514681 0.035442 0.087527 O\n0.014681 0.964558 0.912473 O\n0.250000 0.796552 0.980630 O\n0.250000 0.096955 0.766670 O\n0.985319 0.535442 0.412473 O\n0.014681 0.464558 0.587527 O\n0.250000 0.596955 0.733330 O\n0.514681 0.535442 0.412473 O\n0.750000 0.903045 0.233330 O\n0.509832 0.530845 0.175845 O\n0.490168 0.969155 0.675845 O\n0.750000 0.203448 0.019370 O\n0.482722 0.716391 0.633680 O\n0.750000 0.403045 0.266670 O\n0.009832 0.969155 0.675845 O\n0.485319 0.464558 0.587527 O\n0.485319 0.964558 0.912473 O\n0.490168 0.469155 0.824155 O\n0.509832 0.030845 0.324155 O\n0.250000 0.296552 0.519370 O\n0.750000 0.703448 0.480630 O\n",
"nsites": 64,
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"elements": [
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],
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"density_atomic": 0.0548250278363036,
"volume": 1167.350068495925,
"volume_molar": 10.984291294809532,
"formula_full": "Sr12 Se12 Cl8 O32",
"formula_reduced": "Sr3Se3(ClO4)2",
"formula_anonymous": "A2B3C3D8",
"energy": -378.89911729,
"energy_per_atom": -5.92029870765625,
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"updated_at": "2021-11-28T01:35:59.025000Z",
"spacegroup": 62
},
{
"id": "mp-1110964",
"created_at": "2022-09-04T14:43:06.337973Z",
"structure_string": "K2 Na1 Ce1 I6\n1.0\n0.000000 6.234096 6.234096\n6.234096 0.000000 6.234096\n6.234096 6.234096 0.000000\nK Na Ce I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ce\n0.750251 0.249749 0.249749 I\n0.249749 0.249749 0.750251 I\n0.249749 0.750251 0.750251 I\n0.249749 0.750251 0.249749 I\n0.750251 0.249749 0.750251 I\n0.750251 0.750251 0.249749 I\n",
"nsites": 10,
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"elements": [
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"Na",
"Ce",
"I"
],
"chemical_system": "Ce-I-K-Na",
"density": 3.4362306070645516,
"density_atomic": 0.020637141740705627,
"volume": 484.56322710017304,
"volume_molar": 29.181079607170886,
"formula_full": "K2 Na1 Ce1 I6",
"formula_reduced": "K2NaCeI6",
"formula_anonymous": "ABC2D6",
"energy": -34.36456952,
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"updated_at": "2021-11-28T01:35:57.516000Z",
"spacegroup": 225
},
{
"id": "mp-23119",
"created_at": "2022-09-04T14:43:06.226019Z",
"structure_string": "Cu10 Se4 Cl4 O16\n1.0\n5.678032 0.034508 0.000000\n-0.579504 6.128300 0.000000\n0.000000 0.000000 13.910932\nCu Se Cl O\n10 4 4 16\ndirect\n0.509078 0.741574 0.003503 Cu\n0.053130 0.433453 0.311918 Cu\n0.946870 0.566546 0.688082 Cu\n0.500000 0.500000 0.500000 Cu\n0.553130 0.433453 0.188082 Cu\n0.446870 0.566546 0.811918 Cu\n0.009078 0.741574 0.496497 Cu\n0.490922 0.258426 0.996497 Cu\n0.000000 0.500000 0.000000 Cu\n0.990922 0.258426 0.503503 Cu\n0.599640 0.933900 0.634655 Se\n0.900360 0.066100 0.134655 Se\n0.099640 0.933900 0.865345 Se\n0.400360 0.066100 0.365345 Se\n0.229410 0.329928 0.675711 Cl\n0.729410 0.329928 0.824289 Cl\n0.770590 0.670072 0.324289 Cl\n0.270590 0.670072 0.175711 Cl\n0.426863 0.770024 0.556451 O\n0.181919 0.505151 0.440986 O\n0.630472 0.025651 0.073582 O\n0.681919 0.505151 0.059014 O\n0.314110 0.249285 0.277691 O\n0.073137 0.229976 0.056451 O\n0.573137 0.229976 0.443549 O\n0.818081 0.494849 0.559014 O\n0.869528 0.974349 0.573582 O\n0.185890 0.750715 0.777691 O\n0.685890 0.750715 0.722309 O\n0.318081 0.494849 0.940986 O\n0.814110 0.249285 0.222309 O\n0.926863 0.770024 0.943549 O\n0.130472 0.025651 0.426418 O\n0.369528 0.974349 0.926418 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 4.625411926842525,
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"volume": 484.3324822689008,
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"formula_full": "Cu10 Se4 Cl4 O16",
"formula_reduced": "Cu5Se2(ClO4)2",
"formula_anonymous": "A2B2C5D8",
"energy": -176.4619788,
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"spacegroup": 14
},
{
"id": "mp-1188124",
"created_at": "2022-09-04T14:43:05.224792Z",
"structure_string": "Li2 Al2 P4 S12\n1.0\n5.208094 3.426707 0.000000\n-5.208094 3.426707 0.000000\n0.000000 1.009410 12.327805\nLi Al P S\n2 2 4 12\ndirect\n0.847401 0.152599 0.250000 Li\n0.152599 0.847401 0.750000 Li\n0.483420 0.516580 0.250000 Al\n0.516580 0.483420 0.750000 Al\n0.011767 0.688764 0.220534 P\n0.311236 0.988233 0.279466 P\n0.988233 0.311236 0.779466 P\n0.688764 0.011767 0.720534 P\n0.807100 0.797631 0.127978 S\n0.202369 0.192900 0.372022 S\n0.192900 0.202369 0.872022 S\n0.797631 0.807100 0.627978 S\n0.809275 0.504627 0.355024 S\n0.495373 0.190725 0.144976 S\n0.190725 0.495373 0.644976 S\n0.504627 0.809275 0.855024 S\n0.180458 0.521590 0.133774 S\n0.478410 0.819542 0.366226 S\n0.819542 0.478410 0.866226 S\n0.521590 0.180458 0.633774 S\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Al-Li-P-S",
"density": 2.175665033927013,
"density_atomic": 0.045452571428972126,
"volume": 440.01910939744346,
"volume_molar": 13.249285069406216,
"formula_full": "Li2 Al2 P4 S12",
"formula_reduced": "LiAl(PS3)2",
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"energy": -101.58275228,
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"spacegroup": 15
},
{
"id": "mp-1176312",
"created_at": "2022-09-04T14:43:06.243127Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.872223 5.166938 0.000000\n-2.872223 5.166938 0.000000\n0.000000 1.481031 9.603254\nLi Mn Co O\n9 2 5 16\ndirect\n0.626789 0.135877 0.734521 Li\n0.864123 0.373211 0.265479 Li\n0.135877 0.626789 0.734521 Li\n0.126302 0.126302 0.738098 Li\n0.376857 0.376857 0.263522 Li\n0.623143 0.623143 0.736477 Li\n0.873698 0.873698 0.261902 Li\n0.373211 0.864123 0.265479 Li\n0.500000 0.500000 0.500000 Li\n0.249956 0.249956 0.000400 Mn\n0.750044 0.750044 0.999600 Mn\n0.000000 0.000000 0.500000 Co\n0.749476 0.250524 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.250524 0.749476 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.448373 0.944861 0.884431 O\n0.703196 0.169693 0.387818 O\n0.944861 0.448373 0.884431 O\n0.941071 0.941071 0.892441 O\n0.172482 0.172482 0.387292 O\n0.441944 0.441944 0.888416 O\n0.695417 0.695417 0.386931 O\n0.169693 0.703196 0.387818 O\n0.830307 0.296804 0.612182 O\n0.055139 0.551627 0.115569 O\n0.296804 0.830307 0.612182 O\n0.304583 0.304583 0.613069 O\n0.558056 0.558056 0.111584 O\n0.827518 0.827518 0.612708 O\n0.058929 0.058929 0.107559 O\n0.551627 0.055139 0.115569 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.212000919817204,
"density_atomic": 0.11226649419485477,
"volume": 285.03606734578676,
"volume_molar": 5.364147872603649,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -204.48038452,
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"updated_at": "2021-11-28T01:36:08.180000Z",
"spacegroup": 12
},
{
"id": "mp-753149",
"created_at": "2022-09-04T14:43:03.344578Z",
"structure_string": "Li4 Mn4 P12 O36\n1.0\n0.000396 -0.000352 -6.191270\n4.995493 -8.651738 -0.000809\n-9.991359 -5.767845 2.064069\nLi Mn P O\n4 4 12 36\ndirect\n0.753603 0.500015 0.249983 Li\n0.502867 0.000001 0.500004 Li\n0.252952 0.500022 0.750007 Li\n0.003552 0.000010 0.000008 Li\n0.997735 0.999994 0.499957 Mn\n0.747894 0.499980 0.750017 Mn\n0.248523 0.499978 0.250020 Mn\n0.498386 0.999989 0.999998 Mn\n0.394396 0.281604 0.596308 P\n0.144347 0.781566 0.846356 P\n0.894417 0.281585 0.096334 P\n0.644306 0.781543 0.346304 P\n0.166580 0.262894 0.913018 P\n0.916447 0.762926 0.163000 P\n0.666546 0.262926 0.412996 P\n0.416446 0.762941 0.663023 P\n0.275703 0.955494 0.240635 P\n0.025743 0.455520 0.490629 P\n0.775689 0.955500 0.740680 P\n0.525733 0.455506 0.990678 P\n0.268318 0.398219 0.516513 O\n0.018232 0.898190 0.766596 O\n0.768311 0.398221 0.016552 O\n0.518275 0.898169 0.266528 O\n0.109697 0.284323 0.040417 O\n0.859654 0.784399 0.290423 O\n0.609708 0.284348 0.540400 O\n0.359661 0.784429 0.790433 O\n0.160398 0.817425 0.193013 O\n0.910489 0.317399 0.442999 O\n0.660432 0.817415 0.693038 O\n0.410544 0.317384 0.943041 O\n0.526579 0.349940 0.324031 O\n0.276534 0.849933 0.574018 O\n0.026584 0.349901 0.824053 O\n0.776548 0.849920 0.073984 O\n0.527296 0.649006 0.325573 O\n0.277219 0.149108 0.575585 O\n0.027305 0.649034 0.825627 O\n0.777261 0.149078 0.075624 O\n0.452001 0.500974 0.100425 O\n0.201957 0.001020 0.350357 O\n0.951982 0.501002 0.600361 O\n0.701959 0.001029 0.850401 O\n0.023063 0.545746 0.387198 O\n0.773019 0.045725 0.637233 O\n0.522944 0.545724 0.887222 O\n0.273073 0.045754 0.137237 O\n0.966007 0.339942 0.215719 O\n0.715690 0.839930 0.465688 O\n0.465914 0.339980 0.715706 O\n0.215856 0.839890 0.965739 O\n0.942922 0.614376 0.147079 O\n0.692906 0.114347 0.397056 O\n0.442840 0.614369 0.647119 O\n0.192991 0.114343 0.897054 O\n",
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"formula_full": "Li4 Mn4 P12 O36",
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"spacegroup": 146
},
{
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