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{
"id": "mp-760145",
"created_at": "2022-09-04T14:40:40.726722Z",
"structure_string": "Li4 Mn3 Nb3 Sn2 O16\n1.0\n3.067565 5.490281 0.000000\n-3.067565 5.490281 0.000000\n0.000000 0.267060 10.067731\nLi Mn Nb Sn O\n4 3 3 2 16\ndirect\n0.671134 0.671134 0.907955 Li\n0.002592 0.002592 0.996273 Li\n0.004671 0.004671 0.483405 Li\n0.344795 0.344795 0.392737 Li\n0.829288 0.340348 0.210726 Mn\n0.340348 0.829288 0.210726 Mn\n0.166502 0.166502 0.714043 Mn\n0.829363 0.829363 0.216798 Nb\n0.658246 0.166190 0.713030 Nb\n0.166190 0.658246 0.713030 Nb\n0.659398 0.659398 0.481921 Sn\n0.324712 0.324712 0.999059 Sn\n0.817534 0.323452 0.600212 O\n0.522596 0.522596 0.349869 O\n0.686443 0.686443 0.101984 O\n0.988985 0.988985 0.303371 O\n0.993538 0.993538 0.812839 O\n0.323452 0.817534 0.600212 O\n0.970178 0.536181 0.348599 O\n0.536181 0.970178 0.348599 O\n0.157915 0.157915 0.084405 O\n0.829599 0.829599 0.604185 O\n0.499045 0.043280 0.839546 O\n0.043280 0.499045 0.839546 O\n0.339593 0.339593 0.599503 O\n0.662136 0.152916 0.097447 O\n0.480470 0.480470 0.840389 O\n0.152916 0.662136 0.097447 O\n",
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{
"id": "mp-771217",
"created_at": "2022-09-04T14:40:40.731007Z",
"structure_string": "Na8 Co4 P2 C8 O32\n1.0\n0.000000 6.947226 7.192813\n6.925495 0.000000 7.192813\n6.925495 6.947226 0.000000\nNa Co P C O\n8 4 2 8 32\ndirect\n0.964000 0.536000 0.964000 Na\n0.963571 0.536429 0.536429 Na\n0.713571 0.286429 0.286429 Na\n0.714000 0.286000 0.714000 Na\n0.536000 0.964000 0.536000 Na\n0.536429 0.963571 0.963571 Na\n0.286429 0.713571 0.713571 Na\n0.286000 0.714000 0.286000 Na\n0.125000 0.625000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.500000 0.500000 0.500000 P\n0.750000 0.750000 0.750000 P\n0.902851 0.268430 0.915934 C\n0.981570 0.347149 0.337215 C\n0.915934 0.912785 0.902851 C\n0.912785 0.915934 0.268430 C\n0.337215 0.334066 0.981570 C\n0.334066 0.337215 0.347149 C\n0.268430 0.902851 0.912785 C\n0.347149 0.981570 0.334066 C\n0.011608 0.275800 0.944567 O\n0.560293 0.561373 0.307906 O\n0.765489 0.260619 0.032004 O\n0.989381 0.484511 0.308111 O\n0.032004 0.941889 0.765489 O\n0.973934 0.322179 0.223664 O\n0.307906 0.570429 0.560293 O\n0.561373 0.560293 0.570429 O\n0.480223 0.223664 0.322179 O\n0.941889 0.032004 0.260619 O\n0.974200 0.238392 0.481975 O\n0.570429 0.307906 0.561373 O\n0.944567 0.768025 0.011608 O\n0.768025 0.944567 0.275800 O\n0.927821 0.276066 0.769777 O\n0.223664 0.480223 0.973934 O\n0.026336 0.769777 0.276066 O\n0.322179 0.973934 0.480223 O\n0.481975 0.305433 0.974200 O\n0.305433 0.481975 0.238392 O\n0.679571 0.942094 0.688627 O\n0.275800 0.011608 0.768025 O\n0.308111 0.217996 0.989381 O\n0.769777 0.026336 0.927821 O\n0.688627 0.689707 0.679571 O\n0.942094 0.679571 0.689707 O\n0.276066 0.927821 0.026336 O\n0.217996 0.308111 0.484511 O\n0.260619 0.765489 0.941889 O\n0.484511 0.989381 0.217996 O\n0.689707 0.688627 0.942094 O\n0.238392 0.974200 0.305433 O\n",
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"elements": [
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"formula_full": "Na8 Co4 P2 C8 O32",
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"spacegroup": 70
},
{
"id": "mp-1209832",
"created_at": "2022-09-04T14:40:40.732576Z",
"structure_string": "Nd3 Cu4 P4 O2\n1.0\n-1.995358 1.995359 13.270785\n1.995358 -1.995359 13.270785\n1.995359 1.995359 -13.270785\nNd Cu P O\n3 4 4 2\ndirect\n0.295212 0.295212 0.000000 Nd\n0.704788 0.704788 0.000000 Nd\n0.000000 0.000000 0.000000 Nd\n0.594056 0.094056 0.500000 Cu\n0.405944 0.905944 0.500000 Cu\n0.094056 0.594056 0.500000 Cu\n0.905944 0.405944 0.500000 Cu\n0.458027 0.458027 0.000000 P\n0.541973 0.541973 0.000000 P\n0.140721 0.140721 0.000000 P\n0.859279 0.859279 0.000000 P\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"volume": 211.34821498051502,
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"formula_full": "Nd3 Cu4 P4 O2",
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"spacegroup": 139
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{
"id": "mp-556784",
"created_at": "2022-09-04T14:40:40.736903Z",
"structure_string": "Zn22 S22\n1.0\n1.926643 -3.337044 0.000000\n1.926643 3.337044 0.000000\n0.000000 0.000000 69.249302\nZn S\n22 22\ndirect\n0.000000 0.000000 0.363601 Zn\n0.000000 0.000000 0.636396 Zn\n0.333333 0.666667 0.863619 Zn\n0.666667 0.333333 0.318169 Zn\n0.666667 0.333333 0.954516 Zn\n0.666667 0.333333 0.045479 Zn\n0.333333 0.666667 0.545468 Zn\n0.333333 0.666667 0.272719 Zn\n0.333333 0.666667 0.136396 Zn\n0.000000 0.000000 0.909096 Zn\n0.666667 0.333333 0.727292 Zn\n0.666667 0.333333 0.590904 Zn\n0.666667 0.333333 0.181821 Zn\n0.333333 0.666667 0.681821 Zn\n0.000000 0.000000 0.090904 Zn\n0.333333 0.666667 0.409095 Zn\n0.000000 0.000000 0.772717 Zn\n0.666667 0.333333 0.454520 Zn\n0.333333 0.666667 0.999996 Zn\n0.000000 0.000000 0.227296 Zn\n0.666667 0.333333 0.818206 Zn\n0.000000 0.000000 0.499999 Zn\n0.666667 0.333333 0.761351 S\n0.333333 0.666667 0.897706 S\n0.333333 0.666667 0.306799 S\n0.666667 0.333333 0.079536 S\n0.000000 0.000000 0.534093 S\n0.666667 0.333333 0.852277 S\n0.666667 0.333333 0.488606 S\n0.000000 0.000000 0.943177 S\n0.000000 0.000000 0.261378 S\n0.000000 0.000000 0.125001 S\n0.333333 0.666667 0.170475 S\n0.000000 0.000000 0.670473 S\n0.000000 0.000000 0.397699 S\n0.666667 0.333333 0.352238 S\n0.333333 0.666667 0.579536 S\n0.666667 0.333333 0.215907 S\n0.666667 0.333333 0.988581 S\n0.333333 0.666667 0.443178 S\n0.333333 0.666667 0.715907 S\n0.333333 0.666667 0.034117 S\n0.000000 0.000000 0.806831 S\n0.666667 0.333333 0.625001 S\n",
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"spacegroup": 156
},
{
"id": "mp-1110684",
"created_at": "2022-09-04T14:40:40.738500Z",
"structure_string": "Rb2 Li1 Bi1 Cl6\n1.0\n0.000000 5.314071 5.314071\n5.314071 0.000000 5.314071\n5.314071 5.314071 0.000000\nRb Li Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.744542 0.255458 0.255458 Cl\n0.255458 0.255458 0.744542 Cl\n0.255458 0.744542 0.744542 Cl\n0.255458 0.744542 0.255458 Cl\n0.744542 0.255458 0.744542 Cl\n0.744542 0.744542 0.255458 Cl\n",
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{
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{
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{
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"structure_string": "Zn2 H8 Cl4 O12\n1.0\n7.088441 0.000000 0.000000\n0.000000 6.438969 0.000000\n0.000000 5.808091 6.432417\nZn H Cl O\n2 8 4 12\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.931972 0.201819 0.195481 H\n0.568028 0.201819 0.695481 H\n0.068028 0.798181 0.804519 H\n0.431972 0.798181 0.304519 H\n0.652434 0.755820 0.356112 H\n0.847566 0.755820 0.856112 H\n0.347566 0.244180 0.643888 H\n0.152434 0.244180 0.143888 H\n0.620179 0.354039 0.919302 Cl\n0.879821 0.354039 0.419302 Cl\n0.379821 0.645961 0.080698 Cl\n0.120179 0.645961 0.580698 Cl\n0.733465 0.216957 0.847898 O\n0.766535 0.216957 0.347898 O\n0.266535 0.783043 0.152102 O\n0.233465 0.783043 0.652102 O\n0.661591 0.680228 0.775672 O\n0.838409 0.680228 0.275672 O\n0.338409 0.319772 0.224328 O\n0.161591 0.319772 0.724328 O\n0.531213 0.809184 0.380126 O\n0.968787 0.809184 0.880126 O\n0.468787 0.190816 0.619874 O\n0.031213 0.190816 0.119874 O\n",
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{
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},
{
"id": "mp-7506",
"created_at": "2022-09-04T14:40:40.767547Z",
"structure_string": "Cr10 Si6\n1.0\n-4.543319 4.543319 2.289382\n4.543319 -4.543319 2.289382\n4.543319 4.543319 -2.289382\nCr Si\n10 6\ndirect\n0.250000 0.750000 0.500000 Cr\n0.750000 0.250000 0.500000 Cr\n0.228015 0.076431 0.304446 Cr\n0.076431 0.771985 0.848417 Cr\n0.923569 0.228015 0.151583 Cr\n0.771985 0.923569 0.695554 Cr\n0.423569 0.271985 0.695554 Cr\n0.576431 0.728015 0.304446 Cr\n0.728015 0.423569 0.151583 Cr\n0.271985 0.576431 0.848417 Cr\n0.750000 0.750000 0.000000 Si\n0.250000 0.250000 0.000000 Si\n0.667325 0.167325 0.834651 Si\n0.167325 0.332675 0.500000 Si\n0.832675 0.667325 0.500000 Si\n0.332675 0.832675 0.165349 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cr-Si",
"density": 6.048001972640494,
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"volume": 189.0273810276624,
"volume_molar": 7.114684350267102,
"formula_full": "Cr10 Si6",
"formula_reduced": "Cr5Si3",
"formula_anonymous": "A3B5",
"energy": -133.57280105,
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"is_stable": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:05.924000Z",
"spacegroup": 140
},
{
"id": "mp-1174120",
"created_at": "2022-09-04T14:40:40.771623Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.883010 0.000000 0.000000\n0.000000 9.672908 -1.735609\n0.000000 -0.017868 5.102903\nLi Mn Co O\n5 1 2 8\ndirect\n0.000000 0.763251 0.271796 Li\n0.500000 0.244850 0.246629 Li\n0.000000 0.236749 0.728204 Li\n0.500000 0.755150 0.753371 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.116470 0.343405 O\n0.500000 0.615945 0.380217 O\n0.000000 0.612661 0.880958 O\n0.500000 0.110668 0.886866 O\n0.000000 0.387339 0.119042 O\n0.500000 0.889332 0.113134 O\n0.000000 0.883530 0.656595 O\n0.500000 0.384055 0.619783 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9174191974776753,
"density_atomic": 0.11250515132246412,
"volume": 142.21571023126342,
"volume_molar": 5.352768908100253,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
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"updated_at": "2021-11-28T01:35:05.714000Z",
"spacegroup": 10
},
{
"id": "mp-753513",
"created_at": "2022-09-04T14:40:40.792876Z",
"structure_string": "Li12 Mn4 P8 O32\n1.0\n-0.000741 4.727309 -0.000566\n-4.478385 -2.363049 0.333588\n1.884551 2.360838 27.285194\nLi Mn P O\n12 4 8 32\ndirect\n0.984551 0.373014 0.374986 Li\n0.984556 0.873025 0.874991 Li\n0.016543 0.123280 0.125092 Li\n0.016519 0.623267 0.625092 Li\n0.324901 0.995380 0.331847 Li\n0.324906 0.495389 0.831845 Li\n0.341525 0.746354 0.082044 Li\n0.341496 0.246326 0.582046 Li\n0.659702 0.750540 0.417914 Li\n0.659715 0.250565 0.917918 Li\n0.675624 0.500074 0.168404 Li\n0.675631 0.000103 0.668409 Li\n0.999610 0.747372 0.749988 Mn\n0.000646 0.499068 0.500113 Mn\n0.999617 0.247221 0.249973 Mn\n0.000501 0.999109 0.000129 Mn\n0.348448 0.126312 0.441638 P\n0.348496 0.626352 0.941651 P\n0.338267 0.875160 0.191699 P\n0.338317 0.375117 0.691693 P\n0.661650 0.619568 0.308234 P\n0.661687 0.119530 0.808231 P\n0.652446 0.371110 0.058576 P\n0.652396 0.871068 0.558566 P\n0.225462 0.350135 0.429659 O\n0.225508 0.850160 0.929663 O\n0.697229 0.098321 0.179782 O\n0.697257 0.598382 0.679782 O\n0.302952 0.396065 0.320282 O\n0.302966 0.896120 0.820284 O\n0.776163 0.147713 0.070471 O\n0.776105 0.647683 0.570470 O\n0.570349 0.262231 0.483758 O\n0.570437 0.762314 0.983764 O\n0.210164 0.010960 0.233857 O\n0.210249 0.510916 0.733859 O\n0.789196 0.483642 0.266014 O\n0.789275 0.983602 0.766018 O\n0.429897 0.235293 0.016521 O\n0.429821 0.735219 0.516516 O\n0.530358 0.061090 0.397177 O\n0.530349 0.561111 0.897179 O\n0.135993 0.810665 0.147232 O\n0.135986 0.310691 0.647231 O\n0.864677 0.684627 0.352637 O\n0.864675 0.184672 0.852638 O\n0.471022 0.436186 0.103098 O\n0.471015 0.936163 0.603098 O\n0.674557 0.919851 0.292026 O\n0.674570 0.419825 0.792036 O\n0.955532 0.671284 0.042288 O\n0.955443 0.171227 0.542275 O\n0.045121 0.826180 0.457928 O\n0.045209 0.326240 0.957944 O\n0.324669 0.574570 0.207919 O\n0.324672 0.074521 0.707929 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.039323592923902,
"density_atomic": 0.09644021382829024,
"volume": 580.670632892901,
"volume_molar": 6.244429082998814,
"formula_full": "Li12 Mn4 P8 O32",
"formula_reduced": "Li3Mn(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -406.89118547,
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"energy_uncorrected": -378.23518547,
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"updated_at": "2021-11-28T01:35:07.288000Z",
"spacegroup": 15
}
]
}