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"results": [
{
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{
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"structure_string": "Nb4 P4 O18\n1.0\n3.330332 -4.346955 0.000000\n3.330332 4.346955 0.000000\n0.000000 0.000000 11.832999\nNb P O\n4 4 18\ndirect\n0.203736 0.796264 0.559982 Nb\n0.796264 0.203736 0.440018 Nb\n0.296264 0.703736 0.059982 Nb\n0.703736 0.296264 0.940018 Nb\n0.105473 0.894527 0.852705 P\n0.894527 0.105473 0.147295 P\n0.394527 0.605473 0.352705 P\n0.605473 0.394527 0.647295 P\n0.632275 0.017820 0.083538 O\n0.017820 0.632275 0.916462 O\n0.132275 0.517820 0.416462 O\n0.517820 0.132275 0.583538 O\n0.500000 0.500000 0.000000 O\n0.858497 0.141503 0.273028 O\n0.641503 0.358497 0.773028 O\n0.000000 0.000000 0.500000 O\n0.564660 0.435340 0.374608 O\n0.935340 0.064660 0.874608 O\n0.064660 0.935340 0.125392 O\n0.141503 0.858497 0.726972 O\n0.358497 0.641503 0.226972 O\n0.435340 0.564660 0.625392 O\n0.482180 0.867725 0.416462 O\n0.367725 0.982180 0.916462 O\n0.867725 0.482180 0.583538 O\n0.982180 0.367725 0.083538 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 3.7974845395414727,
"density_atomic": 0.0758884792119892,
"volume": 342.60799886858723,
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"formula_full": "Nb4 P4 O18",
"formula_reduced": "Nb2P2O9",
"formula_anonymous": "A2B2C9",
"energy": -223.36959623,
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"updated_at": "2021-11-28T01:35:43.036000Z",
"spacegroup": 64
},
{
"id": "mp-1216879",
"created_at": "2022-09-04T14:42:09.347385Z",
"structure_string": "U2 Si3 Ni1\n1.0\n3.852533 0.000000 0.000000\n0.000000 4.004863 0.000000\n0.000000 0.000000 6.852593\nU Si Ni\n2 3 1\ndirect\n0.000000 0.500000 0.999420 U\n0.000000 0.000000 0.500842 U\n0.500000 0.000000 0.834685 Si\n0.500000 0.000000 0.174643 Si\n0.500000 0.500000 0.658758 Si\n0.500000 0.500000 0.331652 Ni\n",
"nsites": 6,
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"elements": [
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],
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"density": 9.722012898692148,
"density_atomic": 0.05674953149213626,
"volume": 105.72774509744482,
"volume_molar": 10.611789386903544,
"formula_full": "U2 Si3 Ni1",
"formula_reduced": "U2Si3Ni",
"formula_anonymous": "AB2C3",
"energy": -46.61655932,
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"updated_at": "2021-11-28T01:35:34.480000Z",
"spacegroup": 25
},
{
"id": "mp-1100605",
"created_at": "2022-09-04T14:42:09.216041Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.760927 0.000000 0.000000\n0.000000 5.198429 0.000000\n0.000000 1.372121 9.622913\nLi Mn Co O\n9 2 5 16\ndirect\n0.000000 0.497642 0.991434 Li\n0.755103 0.247649 0.261128 Li\n0.500000 0.994589 0.509046 Li\n0.751744 0.760468 0.735982 Li\n0.500000 0.492210 0.995876 Li\n0.244897 0.247649 0.261128 Li\n0.248256 0.760468 0.735982 Li\n0.000000 0.005471 0.505923 Li\n0.000000 0.252709 0.747025 Li\n0.249066 0.003191 0.996901 Mn\n0.750934 0.003191 0.996901 Mn\n0.000000 0.749849 0.250888 Co\n0.753950 0.489379 0.507192 Co\n0.500000 0.244405 0.749796 Co\n0.500000 0.751379 0.257200 Co\n0.246050 0.489379 0.507192 Co\n0.000000 0.875796 0.890272 O\n0.758529 0.666012 0.126883 O\n0.500000 0.400790 0.375702 O\n0.732458 0.148248 0.628311 O\n0.500000 0.865008 0.895658 O\n0.241471 0.666012 0.126883 O\n0.267542 0.148248 0.628311 O\n0.000000 0.376605 0.379954 O\n0.000000 0.131883 0.103498 O\n0.758592 0.861158 0.363565 O\n0.500000 0.621975 0.621157 O\n0.735586 0.327144 0.878686 O\n0.500000 0.110042 0.115361 O\n0.241408 0.861158 0.363565 O\n0.264414 0.327144 0.878686 O\n0.000000 0.623145 0.613912 O\n",
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"O"
],
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"density_atomic": 0.11103986627618082,
"volume": 288.1847850969929,
"volume_molar": 5.423404189826381,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.62315087,
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"updated_at": "2021-11-28T01:35:39.437000Z",
"spacegroup": 6
},
{
"id": "mp-754607",
"created_at": "2022-09-04T14:42:09.217065Z",
"structure_string": "Li2 Mn1 Fe1 O4\n1.0\n3.041731 0.000000 0.000000\n0.000000 5.101164 0.000000\n0.000000 1.552243 4.901203\nLi Mn Fe O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Fe\n0.000000 0.747750 0.736951 O\n0.500000 0.250260 0.721185 O\n0.000000 0.252250 0.263049 O\n0.500000 0.749740 0.278815 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.119478452663279,
"density_atomic": 0.10519551067800796,
"volume": 76.04887269844748,
"volume_molar": 5.724712700367148,
"formula_full": "Li2 Mn1 Fe1 O4",
"formula_reduced": "Li2MnFeO4",
"formula_anonymous": "ABC2D4",
"energy": -57.418138850000005,
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"updated_at": "2021-11-28T01:35:34.163000Z",
"spacegroup": 10
},
{
"id": "mp-984356",
"created_at": "2022-09-04T14:42:09.225322Z",
"structure_string": "Cs1 Ir1 O3\n1.0\n4.093677 0.000000 0.000000\n0.000000 4.093677 0.000000\n0.000000 0.000000 4.093677\nCs Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Ir\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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],
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"density": 9.031453833916114,
"density_atomic": 0.0728835109998907,
"volume": 68.60262261525105,
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"formula_full": "Cs1 Ir1 O3",
"formula_reduced": "CsIrO3",
"formula_anonymous": "ABC3",
"energy": -29.83239665,
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"spacegroup": 221
},
{
"id": "mp-758124",
"created_at": "2022-09-04T14:42:09.227989Z",
"structure_string": "Li4 Co4 C8 O24\n1.0\n9.832285 0.000000 0.000000\n0.000000 7.399154 0.000000\n0.000000 4.796531 7.686641\nLi Co C O\n4 4 8 24\ndirect\n0.388979 0.657510 0.836768 Li\n0.111021 0.657510 0.336768 Li\n0.888979 0.342490 0.663232 Li\n0.611021 0.342490 0.163232 Li\n0.860045 0.505181 0.933024 Co\n0.360045 0.494819 0.566976 Co\n0.639955 0.505181 0.433024 Co\n0.139955 0.494819 0.066976 Co\n0.009597 0.897422 0.859343 C\n0.490403 0.897422 0.359343 C\n0.616021 0.475017 0.775340 C\n0.116021 0.524983 0.724660 C\n0.883979 0.475017 0.275340 C\n0.383979 0.524983 0.224660 C\n0.509597 0.102578 0.640657 C\n0.990403 0.102578 0.140657 C\n0.502768 0.905225 0.718406 O\n0.906409 0.784739 0.856009 O\n0.118742 0.794382 0.946827 O\n0.997232 0.905225 0.218406 O\n0.593591 0.784739 0.356009 O\n0.381258 0.794382 0.446827 O\n0.664651 0.481188 0.907622 O\n0.985973 0.518248 0.740397 O\n0.199551 0.536999 0.828499 O\n0.699551 0.463001 0.671501 O\n0.485973 0.481752 0.759603 O\n0.164651 0.518812 0.592378 O\n0.835349 0.481188 0.407622 O\n0.514027 0.518248 0.240397 O\n0.300449 0.536999 0.328499 O\n0.800449 0.463001 0.171501 O\n0.014027 0.481752 0.259603 O\n0.335349 0.518812 0.092378 O\n0.618742 0.205618 0.553173 O\n0.406409 0.215261 0.643991 O\n0.002768 0.094775 0.781594 O\n0.881258 0.205618 0.053173 O\n0.093591 0.215261 0.143991 O\n0.497232 0.094775 0.281594 O\n",
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"formula_full": "Li4 Co4 C8 O24",
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{
"id": "mp-780788",
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"structure_string": "Mn1 Fe3 Ni2 P6 O24\n1.0\n7.297934 -4.294158 0.000000\n7.297934 4.294158 0.000000\n4.771220 0.000000 6.995362\nMn Fe Ni P O\n1 3 2 6 24\ndirect\n0.142394 0.142394 0.142394 Mn\n0.856035 0.856035 0.856035 Fe\n0.644486 0.644486 0.644486 Fe\n0.356786 0.356786 0.356786 Fe\n0.998741 0.998741 0.998741 Ni\n0.499979 0.499979 0.499979 Ni\n0.956535 0.250852 0.540845 P\n0.540845 0.956535 0.250852 P\n0.250852 0.540845 0.956535 P\n0.751892 0.454659 0.047356 P\n0.454659 0.047356 0.751892 P\n0.047356 0.751892 0.454659 P\n0.889270 0.689533 0.488325 O\n0.689533 0.488325 0.889270 O\n0.943212 0.090230 0.739694 O\n0.488325 0.889270 0.689533 O\n0.995152 0.186167 0.379905 O\n0.756251 0.408520 0.556549 O\n0.739694 0.943212 0.090230 O\n0.556549 0.756251 0.408520 O\n0.818891 0.610731 0.007571 O\n0.408520 0.556549 0.756251 O\n0.916510 0.253413 0.059737 O\n0.610731 0.007571 0.818891 O\n0.379905 0.995152 0.186167 O\n0.090230 0.739694 0.943212 O\n0.594592 0.435782 0.246772 O\n0.186167 0.379905 0.995152 O\n0.435782 0.246772 0.594592 O\n0.253413 0.059737 0.916510 O\n0.246772 0.594592 0.435782 O\n0.007571 0.818891 0.610731 O\n0.502258 0.111208 0.319168 O\n0.059737 0.916510 0.253413 O\n0.319168 0.502258 0.111208 O\n0.111208 0.319168 0.502258 O\n",
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"formula_full": "Mn1 Fe3 Ni2 P6 O24",
"formula_reduced": "MnFe3Ni2(PO4)6",
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"energy": -277.568995,
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{
"id": "mp-1202404",
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"structure_string": "Fe4 S4 O32\n1.0\n0.175338 0.304354 6.756409\n8.345830 -0.319713 0.131622\n-1.872531 12.000819 -0.640641\nFe S O\n4 4 32\ndirect\n0.828175 0.097011 0.074021 Fe\n0.171825 0.902989 0.925979 Fe\n0.829940 0.117131 0.793663 Fe\n0.170060 0.882869 0.206337 Fe\n0.931466 0.185251 0.350684 S\n0.068534 0.814749 0.649316 S\n0.552592 0.765332 0.061461 S\n0.447408 0.234668 0.938539 S\n0.971452 0.990236 0.673394 O\n0.028548 0.009764 0.326606 O\n0.919835 0.698178 0.608839 O\n0.080165 0.301822 0.391161 O\n0.845643 0.213117 0.238016 O\n0.154357 0.786883 0.761984 O\n0.765141 0.183485 0.424494 O\n0.234859 0.816515 0.575506 O\n0.564163 0.199920 0.037843 O\n0.435837 0.800080 0.962157 O\n0.597776 0.245029 0.846233 O\n0.402224 0.754971 0.153767 O\n0.670441 0.616340 0.036630 O\n0.329559 0.383660 0.963370 O\n0.674279 0.908869 0.108507 O\n0.325721 0.091131 0.891493 O\n0.904257 0.020446 0.912363 O\n0.095743 0.979554 0.087637 O\n0.618638 0.531678 0.287722 O\n0.381362 0.468322 0.712278 O\n0.546500 0.056730 0.614496 O\n0.453500 0.943270 0.385504 O\n0.947389 0.335937 0.754199 O\n0.052611 0.664063 0.245801 O\n0.712307 0.650654 0.328390 O\n0.287693 0.349346 0.671610 O\n0.962952 0.308993 0.071295 O\n0.037048 0.691007 0.928705 O\n0.845042 0.464791 0.762982 O\n0.154958 0.535209 0.237018 O\n0.556920 0.955943 0.676720 O\n0.443080 0.044057 0.323280 O\n",
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"formula_full": "Fe4 S4 O32",
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{
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{
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"formula_full": "Li3 V6 O3 F15",
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{
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"structure_string": "Ti3 As3 Pd3\n1.0\n3.297194 -5.710908 0.000000\n3.297194 5.710908 0.000000\n0.000000 0.000000 3.825171\nTi As Pd\n3 3 3\ndirect\n0.594093 0.000000 0.000000 Ti\n0.000000 0.594093 0.000000 Ti\n0.405907 0.405907 0.000000 Ti\n0.333333 0.666667 0.500000 As\n0.666667 0.333333 0.500000 As\n0.000000 0.000000 0.000000 As\n0.262170 0.000000 0.500000 Pd\n0.000000 0.262170 0.500000 Pd\n0.737830 0.737830 0.500000 Pd\n",
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"formula_full": "Ti3 As3 Pd3",
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]
}