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{
"id": "mp-757263",
"created_at": "2022-09-04T14:41:45.331675Z",
"structure_string": "Li14 V6 P16 O58\n1.0\n9.831250 0.000000 0.000000\n4.903861 8.537776 0.000000\n0.099861 0.001647 13.902914\nLi V P O\n14 6 16 58\ndirect\n0.238373 0.663374 0.060094 Li\n0.093508 0.679468 0.565655 Li\n0.680841 0.233046 0.559712 Li\n0.321797 0.343672 0.883195 Li\n0.671227 0.095537 0.063468 Li\n0.095460 0.224448 0.060606 Li\n0.774067 0.910661 0.439860 Li\n0.225494 0.089344 0.560597 Li\n0.330436 0.898309 0.937948 Li\n0.670641 0.675001 0.111337 Li\n0.312913 0.777787 0.440195 Li\n0.914168 0.315468 0.443094 Li\n0.769741 0.324459 0.936449 Li\n0.986321 0.951991 0.988814 Li\n0.567362 0.001620 0.250512 V\n0.433343 0.999093 0.749968 V\n0.995376 0.570641 0.753249 V\n0.001710 0.435586 0.247233 V\n0.430923 0.567813 0.251127 V\n0.566631 0.435376 0.749596 V\n0.224509 0.684216 0.842803 P\n0.086519 0.679121 0.344861 P\n0.681072 0.234918 0.341670 P\n0.331140 0.335616 0.123782 P\n0.335201 0.334719 0.628580 P\n0.684438 0.091690 0.846036 P\n0.768609 0.916177 0.660018 P\n0.090705 0.225406 0.842674 P\n0.916002 0.779060 0.157941 P\n0.231146 0.090197 0.341474 P\n0.318703 0.907787 0.157702 P\n0.668651 0.665427 0.371217 P\n0.660395 0.666166 0.873395 P\n0.323672 0.767819 0.658587 P\n0.913309 0.320988 0.658108 P\n0.773177 0.318261 0.155280 P\n0.243998 0.756264 0.569282 O\n0.249747 0.668907 0.342035 O\n0.015746 0.786010 0.077822 O\n0.080594 0.666775 0.842293 O\n0.374716 0.521205 0.832967 O\n0.323058 0.488924 0.161674 O\n0.518966 0.380915 0.317440 O\n0.767553 0.229833 0.068105 O\n0.665570 0.256799 0.843057 O\n0.188130 0.485326 0.664796 O\n0.104775 0.517853 0.323737 O\n0.485389 0.332575 0.676052 O\n0.317167 0.342652 0.015816 O\n0.358214 0.322899 0.521948 O\n0.483188 0.189279 0.157402 O\n0.110828 0.369149 0.834639 O\n0.183484 0.328211 0.165984 O\n0.669095 0.086923 0.344089 O\n0.787803 0.004767 0.751682 O\n0.745732 0.011156 0.570055 O\n0.774410 0.008717 0.935061 O\n0.521335 0.105348 0.834867 O\n0.329444 0.187236 0.670583 O\n0.749612 0.920672 0.155330 O\n0.373276 0.108615 0.321900 O\n0.078342 0.250603 0.339610 O\n0.988254 0.795701 0.258569 O\n0.000596 0.751810 0.437028 O\n0.005525 0.237665 0.568754 O\n0.914125 0.755142 0.657299 O\n0.619379 0.903366 0.683027 O\n0.256749 0.075357 0.841364 O\n0.672820 0.813907 0.336747 O\n0.483014 0.887754 0.166238 O\n0.229529 0.994904 0.068783 O\n0.242825 0.999962 0.431909 O\n0.214325 0.993713 0.250983 O\n0.334486 0.920058 0.657946 O\n0.803004 0.669941 0.834629 O\n0.905050 0.626816 0.162604 O\n0.505422 0.812302 0.837508 O\n0.650515 0.655046 0.981651 O\n0.681283 0.641475 0.477111 O\n0.514601 0.672372 0.330837 O\n0.898841 0.478690 0.675282 O\n0.815901 0.519139 0.319311 O\n0.334631 0.741576 0.159221 O\n0.213311 0.789371 0.750549 O\n0.227242 0.773205 0.932036 O\n0.484931 0.623754 0.675098 O\n0.665407 0.511926 0.832218 O\n0.626914 0.482193 0.168748 O\n0.921182 0.334295 0.152005 O\n0.001596 0.220900 0.931332 O\n0.005049 0.208589 0.749908 O\n0.751998 0.329441 0.659125 O\n0.750597 0.260545 0.430844 O\n0.792283 0.215586 0.250158 O\n",
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"elements": [
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],
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"density": 2.5988316505015985,
"density_atomic": 0.08055055201204941,
"volume": 1166.9690356180142,
"volume_molar": 7.476225313886314,
"formula_full": "Li14 V6 P16 O58",
"formula_reduced": "Li7V3P8O29",
"formula_anonymous": "A3B7C8D29",
"energy": -700.70383555,
"energy_per_atom": -7.45429612287234,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.783000Z",
"spacegroup": 1
},
{
"id": "mp-757262",
"created_at": "2022-09-04T14:44:50.920099Z",
"structure_string": "Li4 Mn2 V4 P6 O24\n1.0\n4.473473 7.386101 0.000000\n-4.473473 7.386101 0.000000\n0.000000 4.529661 7.258554\nLi Mn V P O\n4 2 4 6 24\ndirect\n0.858767 0.141233 0.000000 Li\n0.152831 0.847169 0.500000 Li\n0.751601 0.652481 0.097203 Li\n0.347519 0.248399 0.902797 Li\n0.000018 0.507673 0.737154 Mn\n0.492327 0.999982 0.262846 Mn\n0.854420 0.355499 0.604510 V\n0.644501 0.145580 0.395490 V\n0.351610 0.848770 0.102775 V\n0.151230 0.648390 0.897225 V\n0.252165 0.057429 0.691004 P\n0.942571 0.747835 0.308996 P\n0.558109 0.441891 0.000000 P\n0.458451 0.541549 0.500000 P\n0.041247 0.248296 0.200049 P\n0.751704 0.958753 0.799951 P\n0.690481 0.014654 0.635537 O\n0.500325 0.391324 0.425471 O\n0.086179 0.244420 0.682569 O\n0.893873 0.183878 0.216817 O\n0.195658 0.902596 0.713093 O\n0.406303 0.082417 0.500566 O\n0.917583 0.593697 0.499434 O\n0.755580 0.913821 0.317431 O\n0.608676 0.499675 0.574529 O\n0.584377 0.246034 0.151625 O\n0.263342 0.561487 0.649537 O\n0.985346 0.309519 0.364463 O\n0.969089 0.690005 0.151247 O\n0.753966 0.415623 0.848375 O\n0.438513 0.736658 0.350463 O\n0.404081 0.466509 0.940627 O\n0.235726 0.096019 0.188355 O\n0.066522 0.402682 0.009015 O\n0.597318 0.933478 0.990985 O\n0.816122 0.106127 0.783183 O\n0.097404 0.804342 0.286907 O\n0.903981 0.764274 0.811645 O\n0.533491 0.595919 0.059373 O\n0.309995 0.030911 0.848753 O\n",
"nsites": 40,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.1545612762050004,
"density_atomic": 0.08339112274475378,
"volume": 479.66736366451477,
"volume_molar": 7.221560954914543,
"formula_full": "Li4 Mn2 V4 P6 O24",
"formula_reduced": "Li2MnV2(PO4)3",
"formula_anonymous": "AB2C2D3E12",
"energy": -317.42584067,
"energy_per_atom": -7.935646016750001,
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"updated_at": "2021-11-28T01:36:43.754000Z",
"spacegroup": 5
},
{
"id": "mp-757261",
"created_at": "2022-09-04T14:45:23.382918Z",
"structure_string": "Fe4 Co2 P6 O24\n1.0\n7.225463 -4.326416 0.000000\n7.225463 4.326416 0.000000\n4.634920 0.000000 7.031552\nFe Co P O\n4 2 6 24\ndirect\n0.354912 0.354912 0.354912 Fe\n0.854912 0.854912 0.854912 Fe\n0.145088 0.145088 0.145088 Fe\n0.645088 0.645088 0.645088 Fe\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.750000 0.047208 0.452792 P\n0.047208 0.452792 0.750000 P\n0.452792 0.750000 0.047208 P\n0.547208 0.250000 0.952792 P\n0.952792 0.547208 0.250000 P\n0.250000 0.952792 0.547208 P\n0.891485 0.495350 0.677673 O\n0.495350 0.677673 0.891485 O\n0.677673 0.891485 0.495350 O\n0.905223 0.061317 0.251150 O\n0.822327 0.004650 0.608515 O\n0.594777 0.248850 0.438683 O\n0.061317 0.251150 0.905223 O\n0.248850 0.438683 0.594777 O\n0.391485 0.177673 0.995350 O\n0.438683 0.594777 0.248850 O\n0.748850 0.094777 0.938683 O\n0.995350 0.391485 0.177673 O\n0.004650 0.608515 0.822327 O\n0.251150 0.905223 0.061317 O\n0.561317 0.405223 0.751150 O\n0.608515 0.822327 0.004650 O\n0.751150 0.561317 0.405223 O\n0.938683 0.748850 0.094777 O\n0.405223 0.751150 0.561317 O\n0.177673 0.995350 0.391485 O\n0.094777 0.938683 0.748850 O\n0.322327 0.108515 0.504650 O\n0.504650 0.322327 0.108515 O\n0.108515 0.504650 0.322327 O\n",
"nsites": 36,
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"elements": [
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-O-P",
"density": 3.4413422974159302,
"density_atomic": 0.08188933696949442,
"volume": 439.6176759058483,
"volume_molar": 7.353998680247441,
"formula_full": "Fe4 Co2 P6 O24",
"formula_reduced": "Fe2Co(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -278.53828214,
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"updated_at": "2021-11-28T01:37:06.906000Z",
"spacegroup": 167
},
{
"id": "mp-757260",
"created_at": "2022-09-04T14:42:53.580259Z",
"structure_string": "Li24 Mn4 Si4 O24\n1.0\n8.273528 0.000000 0.000000\n0.000000 8.273528 0.000000\n0.000000 0.000000 8.273528\nLi Mn Si O\n24 4 4 24\ndirect\n0.020135 0.172068 0.334260 Li\n0.003701 0.236515 0.726620 Li\n0.172068 0.334260 0.020135 Li\n0.165740 0.979865 0.672068 Li\n0.273380 0.503701 0.263485 Li\n0.236515 0.726620 0.003701 Li\n0.263485 0.273380 0.503701 Li\n0.226620 0.496299 0.763485 Li\n0.334260 0.020135 0.172068 Li\n0.327932 0.665740 0.520135 Li\n0.496299 0.763485 0.226620 Li\n0.479865 0.827932 0.834260 Li\n0.520135 0.327932 0.665740 Li\n0.503701 0.263485 0.273380 Li\n0.672068 0.165740 0.979865 Li\n0.665740 0.520135 0.327932 Li\n0.773380 0.996299 0.736515 Li\n0.736515 0.773380 0.996299 Li\n0.763485 0.226620 0.496299 Li\n0.726620 0.003701 0.236515 Li\n0.834260 0.479865 0.827932 Li\n0.827932 0.834260 0.479865 Li\n0.996299 0.736515 0.773380 Li\n0.979865 0.672068 0.165740 Li\n0.126409 0.873591 0.373591 Mn\n0.373591 0.126409 0.873591 Mn\n0.626409 0.626409 0.626409 Mn\n0.873591 0.373591 0.126409 Mn\n0.992644 0.507356 0.492644 Si\n0.507356 0.492644 0.992644 Si\n0.492644 0.992644 0.507356 Si\n0.007356 0.007356 0.007356 Si\n0.010496 0.510496 0.989504 O\n0.124498 0.899271 0.887259 O\n0.100729 0.387259 0.375502 O\n0.122990 0.122990 0.122990 O\n0.112741 0.624498 0.600729 O\n0.238048 0.261952 0.738048 O\n0.261952 0.738048 0.238048 O\n0.387259 0.375502 0.100729 O\n0.377010 0.877010 0.622990 O\n0.399271 0.612741 0.875502 O\n0.375502 0.100729 0.387259 O\n0.489504 0.489504 0.489504 O\n0.510496 0.989504 0.010496 O\n0.624498 0.600729 0.112741 O\n0.600729 0.112741 0.624498 O\n0.622990 0.377010 0.877010 O\n0.612741 0.875502 0.399271 O\n0.738048 0.238048 0.261952 O\n0.761952 0.761952 0.761952 O\n0.887259 0.124498 0.899271 O\n0.877010 0.622990 0.377010 O\n0.899271 0.887259 0.124498 O\n0.875502 0.399271 0.612741 O\n0.989504 0.010496 0.510496 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Li-Mn-O-Si",
"density": 2.5880471258127056,
"density_atomic": 0.0988816725968342,
"volume": 566.3334623022234,
"volume_molar": 6.090249691218113,
"formula_full": "Li24 Mn4 Si4 O24",
"formula_reduced": "Li6MnSiO6",
"formula_anonymous": "ABC6D6",
"energy": -354.43073653000005,
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"updated_at": "2021-11-28T01:35:55.380000Z",
"spacegroup": 198
},
{
"id": "mp-757259",
"created_at": "2022-09-04T14:42:45.797402Z",
"structure_string": "Li12 Mn12 P12 O48\n1.0\n7.970377 0.000000 0.000000\n0.000000 8.837855 0.000000\n0.000000 8.612124 15.392553\nLi Mn P O\n12 12 12 48\ndirect\n0.991966 0.271698 0.935601 Li\n0.015462 0.637272 0.586584 Li\n0.867121 0.004299 0.246298 Li\n0.367121 0.995701 0.253702 Li\n0.515462 0.362728 0.913416 Li\n0.491966 0.728302 0.564399 Li\n0.508034 0.271698 0.435601 Li\n0.484538 0.637272 0.086584 Li\n0.632879 0.004299 0.746298 Li\n0.132879 0.995701 0.753702 Li\n0.984538 0.362728 0.413416 Li\n0.008034 0.728302 0.064399 Li\n0.664793 0.652263 0.404846 Mn\n0.823086 0.314861 0.763028 Mn\n0.664571 0.016868 0.081261 Mn\n0.164571 0.983132 0.418739 Mn\n0.323086 0.685139 0.736972 Mn\n0.164793 0.347737 0.095154 Mn\n0.835207 0.652263 0.904846 Mn\n0.676914 0.314861 0.263028 Mn\n0.835429 0.016868 0.581261 Mn\n0.335429 0.983132 0.918739 Mn\n0.176914 0.685139 0.236972 Mn\n0.335207 0.347737 0.595154 Mn\n0.258007 0.638832 0.412642 P\n0.221763 0.313446 0.772290 P\n0.264885 0.036157 0.071825 P\n0.764885 0.963843 0.428175 P\n0.721763 0.686554 0.727710 P\n0.758007 0.361168 0.087358 P\n0.241993 0.638832 0.912642 P\n0.278237 0.313446 0.272290 P\n0.235115 0.036157 0.571825 P\n0.735115 0.963843 0.928175 P\n0.778237 0.686554 0.227710 P\n0.741993 0.361168 0.587358 P\n0.573360 0.441085 0.596221 O\n0.880912 0.414737 0.631645 O\n0.782282 0.091812 0.961952 O\n0.054760 0.263891 0.825318 O\n0.367786 0.254173 0.839060 O\n0.767523 0.786200 0.280313 O\n0.215694 0.577168 0.509416 O\n0.286020 0.930384 0.172384 O\n0.433520 0.130997 0.030988 O\n0.226213 0.509782 0.704680 O\n0.272354 0.841387 0.364307 O\n0.126107 0.175827 0.046660 O\n0.626107 0.824173 0.453340 O\n0.772354 0.158613 0.135693 O\n0.726213 0.490218 0.795320 O\n0.933520 0.869003 0.469012 O\n0.786020 0.069616 0.327616 O\n0.715694 0.422832 0.990584 O\n0.867786 0.745827 0.660940 O\n0.267523 0.213800 0.219687 O\n0.554760 0.736109 0.674682 O\n0.282282 0.908188 0.538048 O\n0.380912 0.585263 0.868355 O\n0.073360 0.558915 0.903779 O\n0.926640 0.441085 0.096221 O\n0.619088 0.414737 0.131645 O\n0.717718 0.091812 0.461952 O\n0.445240 0.263891 0.325318 O\n0.732477 0.786200 0.780313 O\n0.132214 0.254173 0.339060 O\n0.284306 0.577168 0.009416 O\n0.213980 0.930384 0.672384 O\n0.066480 0.130997 0.530988 O\n0.273787 0.509782 0.204680 O\n0.227646 0.841387 0.864307 O\n0.373893 0.175827 0.546660 O\n0.873893 0.824173 0.953340 O\n0.727646 0.158613 0.635693 O\n0.773787 0.490218 0.295320 O\n0.566480 0.869003 0.969012 O\n0.713980 0.069616 0.827616 O\n0.784306 0.422832 0.490584 O\n0.232477 0.213800 0.719687 O\n0.632214 0.745827 0.160940 O\n0.945240 0.736109 0.174682 O\n0.217718 0.908188 0.038048 O\n0.119088 0.585263 0.368355 O\n0.426640 0.558915 0.403779 O\n",
"nsites": 84,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.882568256726972,
"density_atomic": 0.07747166546288678,
"volume": 1084.2673834118186,
"volume_molar": 7.7733461956938825,
"formula_full": "Li12 Mn12 P12 O48",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -651.9921919999999,
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"updated_at": "2021-11-28T01:35:52.168000Z",
"spacegroup": 14
},
{
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"id": "mp-757248",
"created_at": "2022-09-04T14:39:27.314523Z",
"structure_string": "Li8 Fe4 P4 O20\n1.0\n4.519192 0.000000 0.000000\n0.000000 9.074586 0.000000\n0.000000 0.000000 9.187278\nLi Fe P O\n8 4 4 20\ndirect\n0.586820 0.000000 0.001255 Li\n0.413180 0.000000 0.501255 Li\n0.007029 0.253694 0.001707 Li\n0.992971 0.253694 0.501707 Li\n0.006549 0.500000 0.260122 Li\n0.993451 0.500000 0.760122 Li\n0.007029 0.746306 0.001707 Li\n0.992971 0.746306 0.501707 Li\n0.966793 0.000000 0.284339 Fe\n0.033207 0.000000 0.784339 Fe\n0.447489 0.500000 0.997098 Fe\n0.552511 0.500000 0.497098 Fe\n0.502174 0.248532 0.247879 P\n0.497826 0.248532 0.747879 P\n0.502174 0.751468 0.247879 P\n0.497826 0.751468 0.747879 P\n0.831758 0.000000 0.469376 O\n0.168242 0.000000 0.969376 O\n0.721601 0.150356 0.160819 O\n0.278399 0.150356 0.660819 O\n0.283481 0.154691 0.338520 O\n0.716519 0.154691 0.838520 O\n0.311734 0.345734 0.145034 O\n0.688266 0.345734 0.645034 O\n0.694428 0.347547 0.348043 O\n0.305572 0.347547 0.848043 O\n0.153030 0.500000 0.492868 O\n0.846970 0.500000 0.992868 O\n0.305572 0.652453 0.848043 O\n0.694428 0.652453 0.348043 O\n0.311734 0.654266 0.145034 O\n0.688266 0.654266 0.645034 O\n0.283481 0.845309 0.338520 O\n0.716519 0.845309 0.838520 O\n0.278399 0.849644 0.660819 O\n0.721601 0.849644 0.160819 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.1855717459328856,
"density_atomic": 0.09554941425087891,
"volume": 376.76840075101615,
"volume_molar": 6.302645397896414,
"formula_full": "Li8 Fe4 P4 O20",
"formula_reduced": "Li2FePO5",
"formula_anonymous": "ABC2D5",
"energy": -255.34247573,
"energy_per_atom": -7.092846548055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.57847573000004,
"band_gap": 2.1583,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.800000Z",
"spacegroup": 26
}
]
}