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{
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{
"id": "mp-759339",
"created_at": "2022-09-04T14:42:41.451848Z",
"structure_string": "Li32 Co8 O32\n1.0\n5.258485 0.000000 0.000000\n0.000000 9.211171 0.000000\n0.000000 0.550593 15.980361\nLi Co O\n32 8 32\ndirect\n0.904592 0.847958 0.351436 Li\n0.095408 0.847958 0.851436 Li\n0.641777 0.806340 0.161623 Li\n0.358223 0.806340 0.661623 Li\n0.300113 0.751284 0.284698 Li\n0.699887 0.751284 0.784698 Li\n0.196162 0.720262 0.483497 Li\n0.803838 0.720262 0.983497 Li\n0.884559 0.612727 0.242853 Li\n0.115441 0.612727 0.742853 Li\n0.622943 0.640096 0.412993 Li\n0.377057 0.640096 0.912993 Li\n0.183463 0.452929 0.054683 Li\n0.816537 0.452929 0.554683 Li\n0.645347 0.417931 0.746013 Li\n0.354653 0.417931 0.246013 Li\n0.637510 0.323452 0.002483 Li\n0.362490 0.323452 0.502483 Li\n0.866926 0.317630 0.175356 Li\n0.133074 0.317630 0.675356 Li\n0.691513 0.298799 0.359876 Li\n0.308487 0.298799 0.859876 Li\n0.163422 0.193935 0.351315 Li\n0.836578 0.193935 0.851315 Li\n0.352346 0.160889 0.170968 Li\n0.647654 0.160889 0.670968 Li\n0.140527 0.142742 0.994528 Li\n0.859473 0.142742 0.494528 Li\n0.202168 0.054691 0.741712 Li\n0.797832 0.054691 0.241712 Li\n0.333008 0.018979 0.551928 Li\n0.666992 0.018979 0.051928 Li\n0.089679 0.934970 0.135919 Co\n0.910321 0.934970 0.635919 Co\n0.598718 0.535469 0.120759 Co\n0.401282 0.535469 0.620759 Co\n0.099803 0.463689 0.383503 Co\n0.900197 0.463689 0.883503 Co\n0.443018 0.031169 0.876713 Co\n0.556982 0.031169 0.376713 Co\n0.427017 0.961970 0.134871 O\n0.572983 0.961970 0.634871 O\n0.035697 0.840266 0.729552 O\n0.964303 0.840266 0.229552 O\n0.505228 0.840819 0.370101 O\n0.494772 0.840819 0.870101 O\n0.922513 0.870202 0.049266 O\n0.077487 0.870202 0.549266 O\n0.505447 0.613980 0.524978 O\n0.494553 0.613980 0.024978 O\n0.998056 0.651185 0.881027 O\n0.001944 0.651185 0.381027 O\n0.505053 0.624816 0.215699 O\n0.494947 0.624816 0.715699 O\n0.936862 0.518708 0.130398 O\n0.063138 0.518708 0.630398 O\n0.438466 0.445225 0.379525 O\n0.561534 0.445225 0.879525 O\n0.007665 0.372621 0.790024 O\n0.992335 0.372621 0.290024 O\n0.473512 0.348714 0.126252 O\n0.526488 0.348714 0.626252 O\n0.017153 0.343599 0.966730 O\n0.982847 0.343599 0.466730 O\n0.468282 0.136938 0.464667 O\n0.531718 0.136938 0.964667 O\n0.024806 0.126186 0.640670 O\n0.975194 0.126186 0.140670 O\n0.525914 0.151916 0.787333 O\n0.474086 0.151916 0.287333 O\n0.098183 0.055489 0.873228 O\n0.901817 0.055489 0.373228 O\n",
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"elements": [
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],
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"density": 2.5862783623259125,
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"volume": 774.0376221706788,
"volume_molar": 6.47411599201045,
"formula_full": "Li32 Co8 O32",
"formula_reduced": "Li4CoO4",
"formula_anonymous": "AB4C4",
"energy": -404.70773098,
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"updated_at": "2021-11-28T01:35:55.169000Z",
"spacegroup": 7
},
{
"id": "mp-7522",
"created_at": "2022-09-04T14:42:41.472614Z",
"structure_string": "Th2 Sb1 N2\n1.0\n-2.029356 2.029356 6.941085\n2.029356 -2.029356 6.941085\n2.029356 2.029356 -6.941085\nTh Sb N\n2 1 2\ndirect\n0.333506 0.333506 0.000000 Th\n0.666494 0.666494 0.000000 Th\n0.000000 0.000000 0.000000 Sb\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n",
"nsites": 5,
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"elements": [
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"N"
],
"chemical_system": "N-Sb-Th",
"density": 8.914709266688032,
"density_atomic": 0.043728660125876055,
"volume": 114.3414864669337,
"volume_molar": 13.771610524230196,
"formula_full": "Th2 Sb1 N2",
"formula_reduced": "Th2SbN2",
"formula_anonymous": "AB2C2",
"energy": -44.1916363,
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"updated_at": "2021-11-28T01:35:49.728000Z",
"spacegroup": 139
},
{
"id": "mp-1047607",
"created_at": "2022-09-04T14:42:41.483079Z",
"structure_string": "Mo2 F10\n1.0\n1.796098 -5.579876 0.000000\n1.796098 5.579876 0.000000\n0.000000 0.000000 8.565019\nMo F\n2 10\ndirect\n0.500000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.504353 0.495647 0.250000 F\n0.495647 0.504353 0.750000 F\n0.928969 0.071031 0.592207 F\n0.071031 0.928969 0.407793 F\n0.661260 0.338740 0.931140 F\n0.338740 0.661260 0.068860 F\n0.338740 0.661260 0.431140 F\n0.661260 0.338740 0.568860 F\n0.928969 0.071031 0.907793 F\n0.071031 0.928969 0.092207 F\n",
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"elements": [
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"F"
],
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"volume": 171.67731147767293,
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"formula_full": "Mo2 F10",
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"spacegroup": 63
},
{
"id": "mp-583424",
"created_at": "2022-09-04T14:42:41.548811Z",
"structure_string": "Cs10 Ce2 Cu4 N24 O48\n1.0\n11.288832 0.000000 0.000000\n0.000000 11.288832 0.000000\n0.000000 0.000000 11.288832\nCs Ce Cu N O\n10 2 4 24 48\ndirect\n0.250000 0.250000 0.750000 Cs\n0.250000 0.750000 0.250000 Cs\n0.000000 0.500000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.000000 0.500000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.500000 0.000000 Cs\n0.750000 0.250000 0.250000 Cs\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n0.260420 0.258935 0.439537 N\n0.560463 0.739580 0.258935 N\n0.439537 0.739580 0.741065 N\n0.258935 0.560463 0.739580 N\n0.739580 0.741065 0.439537 N\n0.758935 0.060463 0.760420 N\n0.060463 0.760420 0.758935 N\n0.560463 0.260420 0.741065 N\n0.258935 0.439537 0.260420 N\n0.760420 0.241065 0.939537 N\n0.741065 0.560463 0.260420 N\n0.239580 0.241065 0.060463 N\n0.260420 0.741065 0.560463 N\n0.758935 0.939537 0.239580 N\n0.439537 0.260420 0.258935 N\n0.241065 0.939537 0.760420 N\n0.241065 0.060463 0.239580 N\n0.939537 0.760420 0.241065 N\n0.741065 0.439537 0.739580 N\n0.739580 0.258935 0.560463 N\n0.239580 0.758935 0.939537 N\n0.760420 0.758935 0.060463 N\n0.939537 0.239580 0.758935 N\n0.060463 0.239580 0.241065 N\n0.250417 0.993150 0.663487 O\n0.750417 0.493150 0.836513 O\n0.163487 0.750417 0.506850 O\n0.006850 0.336513 0.250417 O\n0.663487 0.250417 0.993150 O\n0.997121 0.849499 0.203269 O\n0.150501 0.203269 0.002879 O\n0.703269 0.502879 0.349499 O\n0.336513 0.749583 0.993150 O\n0.796731 0.997121 0.150501 O\n0.836513 0.750417 0.493150 O\n0.150501 0.796731 0.997121 O\n0.506850 0.163487 0.750417 O\n0.650501 0.703269 0.497121 O\n0.796731 0.002879 0.849499 O\n0.663487 0.749583 0.006850 O\n0.650501 0.296731 0.502879 O\n0.993150 0.663487 0.250417 O\n0.836513 0.249583 0.506850 O\n0.849499 0.796731 0.002879 O\n0.296731 0.502879 0.650501 O\n0.993150 0.336513 0.749583 O\n0.997121 0.150501 0.796731 O\n0.506850 0.836513 0.249583 O\n0.750417 0.506850 0.163487 O\n0.002879 0.150501 0.203269 O\n0.163487 0.249583 0.493150 O\n0.749583 0.993150 0.336513 O\n0.336513 0.250417 0.006850 O\n0.296731 0.497121 0.349499 O\n0.502879 0.349499 0.703269 O\n0.349499 0.703269 0.502879 O\n0.006850 0.663487 0.749583 O\n0.497121 0.650501 0.703269 O\n0.493150 0.836513 0.750417 O\n0.250417 0.006850 0.336513 O\n0.502879 0.650501 0.296731 O\n0.493150 0.163487 0.249583 O\n0.749583 0.006850 0.663487 O\n0.249583 0.506850 0.836513 O\n0.849499 0.203269 0.997121 O\n0.002879 0.849499 0.796731 O\n0.203269 0.002879 0.150501 O\n0.349499 0.296731 0.497121 O\n0.249583 0.493150 0.163487 O\n0.703269 0.497121 0.650501 O\n0.497121 0.349499 0.296731 O\n0.203269 0.997121 0.849499 O\n",
"nsites": 88,
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"elements": [
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"N",
"O"
],
"chemical_system": "Ce-Cs-Cu-N-O",
"density": 3.4253724366865863,
"density_atomic": 0.06116960025105674,
"volume": 1438.6231009982732,
"volume_molar": 9.844989562271929,
"formula_full": "Cs10 Ce2 Cu4 N24 O48",
"formula_reduced": "Cs5CeCu2(NO2)12",
"formula_anonymous": "AB2C5D12E24",
"energy": -567.11228843,
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"updated_at": "2021-11-28T01:35:52.843000Z",
"spacegroup": 201
},
{
"id": "mp-1222966",
"created_at": "2022-09-04T14:42:41.563799Z",
"structure_string": "La4 Sb4 Se12\n1.0\n4.118099 0.000000 0.000000\n0.000000 11.184008 0.000000\n0.000000 0.000000 12.255458\nLa Sb Se\n4 4 12\ndirect\n0.750000 0.502874 0.681872 La\n0.750000 0.997126 0.181872 La\n0.250000 0.497126 0.318128 La\n0.250000 0.002874 0.818128 La\n0.250000 0.191918 0.534410 Sb\n0.250000 0.308082 0.034410 Sb\n0.750000 0.808082 0.465590 Sb\n0.750000 0.691918 0.965590 Sb\n0.250000 0.305195 0.721412 Se\n0.250000 0.194805 0.221412 Se\n0.750000 0.694805 0.278588 Se\n0.750000 0.805195 0.778588 Se\n0.250000 0.634163 0.539607 Se\n0.250000 0.865837 0.039607 Se\n0.750000 0.365837 0.460393 Se\n0.750000 0.134163 0.960393 Se\n0.750000 0.044746 0.625054 Se\n0.750000 0.455254 0.125054 Se\n0.250000 0.955254 0.374946 Se\n0.250000 0.544746 0.874946 Se\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.854880930127979,
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"volume": 564.4478172687956,
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"formula_full": "La4 Sb4 Se12",
"formula_reduced": "LaSbSe3",
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"spacegroup": 62
},
{
"id": "mp-1215897",
"created_at": "2022-09-04T14:42:41.740333Z",
"structure_string": "Zn53 Co7\n1.0\n7.718535 0.000000 0.000000\n0.000000 11.251482 0.000000\n0.000000 5.600217 9.774393\nZn Co\n53 7\ndirect\n0.427464 0.111152 0.517416 Zn\n0.761642 0.371194 0.111249 Zn\n0.094742 0.516187 0.372373 Zn\n0.427464 0.888848 0.482584 Zn\n0.761642 0.628806 0.888751 Zn\n0.094742 0.483813 0.627627 Zn\n0.695552 0.516539 0.374915 Zn\n0.028918 0.109126 0.515249 Zn\n0.362120 0.374621 0.108411 Zn\n0.695552 0.483461 0.625085 Zn\n0.028918 0.890874 0.484751 Zn\n0.362120 0.625379 0.891589 Zn\n0.226458 0.267768 0.576481 Zn\n0.559820 0.156538 0.268498 Zn\n0.892846 0.576224 0.155807 Zn\n0.226458 0.732232 0.423519 Zn\n0.559820 0.843462 0.731502 Zn\n0.892846 0.423776 0.844193 Zn\n0.720533 0.216924 0.810916 Zn\n0.058783 0.971154 0.221600 Zn\n0.395126 0.810015 0.973215 Zn\n0.720533 0.783076 0.189084 Zn\n0.058783 0.028846 0.778400 Zn\n0.395126 0.189985 0.026785 Zn\n0.402618 0.383795 0.338685 Zn\n0.736696 0.277659 0.383681 Zn\n0.069391 0.338917 0.277169 Zn\n0.402618 0.616205 0.661315 Zn\n0.736696 0.722341 0.616319 Zn\n0.069391 0.661083 0.722831 Zn\n0.399512 0.500000 0.500000 Zn\n0.733243 0.000000 0.500000 Zn\n0.066185 0.500000 0.000000 Zn\n0.896912 0.313358 0.573421 Zn\n0.230589 0.113442 0.313224 Zn\n0.563793 0.572324 0.113656 Zn\n0.896912 0.686642 0.426579 Zn\n0.230589 0.886558 0.686776 Zn\n0.563793 0.427676 0.886344 Zn\n0.403937 0.312657 0.756766 Zn\n0.736636 0.930694 0.312418 Zn\n0.070144 0.756223 0.930665 Zn\n0.403937 0.687343 0.243234 Zn\n0.736636 0.069306 0.687582 Zn\n0.070144 0.243777 0.069335 Zn\n0.898942 0.000000 0.000000 Zn\n0.241114 0.000000 0.000000 Zn\n0.418953 0.067369 0.774176 Zn\n0.743899 0.158606 0.067781 Zn\n0.080794 0.769491 0.163075 Zn\n0.418953 0.932631 0.225824 Zn\n0.743899 0.841394 0.932219 Zn\n0.080794 0.230509 0.836925 Zn\n0.565708 0.284116 0.575497 Co\n0.898766 0.139721 0.283846 Co\n0.232896 0.575722 0.140081 Co\n0.565708 0.715884 0.424503 Co\n0.898766 0.860279 0.716154 Co\n0.232896 0.424278 0.859919 Co\n0.569839 0.000000 0.000000 Co\n",
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"formula_full": "Zn53 Co7",
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},
{
"id": "mp-631410",
"created_at": "2022-09-04T14:42:42.322130Z",
"structure_string": "Cd1 Ni1 P1\n1.0\n0.000000 3.009416 3.009416\n3.009416 0.000000 3.009416\n3.009416 3.009416 0.000000\nCd Ni P\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 P\n",
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{
"id": "mp-975421",
"created_at": "2022-09-04T14:42:43.553925Z",
"structure_string": "Rb1 Ag1 O3\n1.0\n4.255792 0.000000 0.000000\n0.000000 4.255792 0.000000\n0.000000 0.000000 4.255792\nRb Ag O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Rb1 Ag1 O3",
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