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{
"id": "mp-757306",
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"structure_string": "Li2 Cu2 P8 O24\n1.0\n6.048461 4.948209 0.000000\n-6.048461 4.948209 0.000000\n0.000000 1.387729 8.220968\nLi Cu P O\n2 2 8 24\ndirect\n0.548436 0.171482 0.544858 Li\n0.171482 0.548436 0.044858 Li\n0.892284 0.189485 0.247179 Cu\n0.189485 0.892284 0.747179 Cu\n0.240584 0.077957 0.314241 P\n0.557445 0.182057 0.071550 P\n0.077957 0.240584 0.814241 P\n0.847415 0.505729 0.420502 P\n0.182057 0.557445 0.571550 P\n0.976840 0.827633 0.184921 P\n0.505729 0.847415 0.920502 P\n0.827633 0.976840 0.684921 P\n0.730495 0.011913 0.545166 O\n0.340650 0.052525 0.453988 O\n0.893932 0.161671 0.753244 O\n0.665005 0.209755 0.215645 O\n0.361237 0.190174 0.156006 O\n0.170294 0.087895 0.851049 O\n0.087895 0.170294 0.351049 O\n0.941115 0.425228 0.283370 O\n0.602396 0.296398 0.915255 O\n0.668336 0.417544 0.497094 O\n0.190174 0.361237 0.656006 O\n0.972810 0.535641 0.559497 O\n0.052525 0.340650 0.953988 O\n0.855512 0.704760 0.338842 O\n0.417544 0.668336 0.997094 O\n0.296398 0.602396 0.415255 O\n0.209755 0.665005 0.715645 O\n0.011913 0.730495 0.045166 O\n0.983182 0.886966 0.651145 O\n0.704760 0.855512 0.838842 O\n0.886966 0.983182 0.151145 O\n0.535641 0.972810 0.059497 O\n0.161671 0.893932 0.253244 O\n0.425228 0.941115 0.783370 O\n",
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"spacegroup": 9
},
{
"id": "mp-734013",
"created_at": "2022-09-04T14:39:25.204492Z",
"structure_string": "Na4 Br4 O8\n1.0\n8.509115 0.000000 0.000000\n0.000000 5.663545 0.000000\n0.000000 2.000806 7.129759\nNa Br O\n4 4 8\ndirect\n0.674998 0.063818 0.969961 Na\n0.174998 0.936182 0.530039 Na\n0.325002 0.936182 0.030039 Na\n0.825002 0.063818 0.469961 Na\n0.492084 0.570292 0.742131 Br\n0.992084 0.429708 0.757869 Br\n0.507916 0.429708 0.257869 Br\n0.007916 0.570292 0.242131 Br\n0.836903 0.240757 0.723587 O\n0.336903 0.759243 0.776413 O\n0.163097 0.759243 0.276413 O\n0.663097 0.240757 0.223587 O\n0.935744 0.736539 0.684676 O\n0.435744 0.263461 0.815324 O\n0.064256 0.263461 0.315324 O\n0.564256 0.736539 0.184676 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Br-Na-O",
"density": 2.607651302449052,
"density_atomic": 0.04656636992116567,
"volume": 343.595604018246,
"volume_molar": 12.932381824469367,
"formula_full": "Na4 Br4 O8",
"formula_reduced": "NaBrO2",
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"updated_at": "2021-11-28T01:34:38.322000Z",
"spacegroup": 14
},
{
"id": "mp-867606",
"created_at": "2022-09-04T14:47:21.624670Z",
"structure_string": "Li2 Ni2 P8 O24\n1.0\n13.625710 0.000000 0.000000\n0.000000 5.075512 0.000000\n0.000000 0.930036 7.025895\nLi Ni P O\n2 2 8 24\ndirect\n0.009431 0.406528 0.130266 Li\n0.509431 0.593472 0.869734 Li\n0.236827 0.488797 0.508726 Ni\n0.736827 0.511203 0.491274 Ni\n0.096472 0.979793 0.546935 P\n0.376388 0.997992 0.462796 P\n0.671505 0.852526 0.100642 P\n0.321519 0.773214 0.116226 P\n0.821519 0.226786 0.883774 P\n0.171505 0.147474 0.899358 P\n0.876388 0.002008 0.537204 P\n0.596472 0.020207 0.453065 P\n0.262463 0.953808 0.952191 O\n0.103869 0.970905 0.774471 O\n0.864902 0.000598 0.762549 O\n0.614065 0.802390 0.930764 O\n0.488560 0.899279 0.502999 O\n0.667400 0.817014 0.550986 O\n0.312905 0.785568 0.572820 O\n0.103178 0.705053 0.492047 O\n0.867307 0.726091 0.484735 O\n0.249116 0.600604 0.238814 O\n0.710653 0.607842 0.224300 O\n0.402592 0.644141 0.021998 O\n0.902592 0.355859 0.978002 O\n0.210653 0.392158 0.775700 O\n0.749116 0.399396 0.761186 O\n0.367307 0.273909 0.515265 O\n0.603178 0.294947 0.507953 O\n0.812905 0.214432 0.427180 O\n0.167400 0.182986 0.449014 O\n0.988560 0.100721 0.497001 O\n0.114065 0.197610 0.069236 O\n0.364902 0.999402 0.237451 O\n0.603869 0.029095 0.225529 O\n0.762463 0.046192 0.047809 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.607704077105328,
"density_atomic": 0.07409038393149234,
"volume": 485.89301458185713,
"volume_molar": 8.128100355868545,
"formula_full": "Li2 Ni2 P8 O24",
"formula_reduced": "LiNi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -262.40168839,
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"spacegroup": 4
},
{
"id": "mp-705373",
"created_at": "2022-09-04T14:42:22.084848Z",
"structure_string": "Li12 Co6 P16 O58\n1.0\n9.879099 0.000000 0.000000\n4.880508 8.606488 0.000000\n0.120877 0.026103 13.933440\nLi Co P O\n12 6 16 58\ndirect\n0.226816 0.093305 0.562077 Li\n0.091739 0.683117 0.565224 Li\n0.766768 0.326088 0.936504 Li\n0.673812 0.093308 0.065095 Li\n0.909710 0.318364 0.433947 Li\n0.682537 0.226387 0.560592 Li\n0.324433 0.909089 0.935062 Li\n0.999897 0.996875 0.000873 Li\n0.670106 0.669236 0.619757 Li\n0.675096 0.670979 0.121426 Li\n0.230860 0.669400 0.060119 Li\n0.314876 0.773307 0.436994 Li\n0.002155 0.429667 0.245924 Co\n0.568584 0.431912 0.750194 Co\n0.996020 0.567167 0.759128 Co\n0.435153 0.563926 0.251592 Co\n0.572392 0.996227 0.256546 Co\n0.434344 0.001194 0.754503 Co\n0.666356 0.659490 0.371919 P\n0.329845 0.333685 0.631128 P\n0.662665 0.666317 0.874628 P\n0.322510 0.902984 0.159228 P\n0.685781 0.087268 0.845245 P\n0.089559 0.675332 0.339287 P\n0.771219 0.323851 0.158000 P\n0.341548 0.333472 0.130844 P\n0.229252 0.682247 0.840021 P\n0.675451 0.235239 0.341182 P\n0.773757 0.908474 0.661059 P\n0.910579 0.778736 0.157952 P\n0.083819 0.222962 0.840705 P\n0.327623 0.768052 0.656782 P\n0.232481 0.087460 0.340625 P\n0.909481 0.324188 0.654480 P\n0.630000 0.885008 0.674236 O\n0.785865 0.218444 0.250475 O\n0.000365 0.251794 0.563270 O\n0.215442 0.788196 0.747563 O\n0.183231 0.485320 0.664635 O\n0.651380 0.671344 0.481724 O\n0.508522 0.808792 0.840784 O\n0.671251 0.802432 0.329781 O\n0.658609 0.090387 0.342291 O\n0.747754 0.333762 0.654832 O\n0.508099 0.669083 0.338252 O\n0.513577 0.383440 0.322767 O\n0.747362 0.256154 0.431274 O\n0.214853 0.994470 0.249559 O\n0.250203 0.081455 0.840688 O\n0.796394 0.989360 0.756102 O\n0.337519 0.737164 0.161951 O\n0.484266 0.887926 0.167363 O\n0.667163 0.252016 0.836955 O\n0.233214 0.974269 0.066917 O\n0.005821 0.209213 0.741238 O\n0.494798 0.189967 0.158699 O\n0.765948 0.236954 0.069606 O\n0.482233 0.328731 0.661973 O\n0.381123 0.527067 0.827763 O\n0.626159 0.487292 0.171082 O\n0.744589 0.923448 0.160864 O\n0.672010 0.662238 0.984500 O\n0.678715 0.509352 0.840385 O\n0.991012 0.208741 0.922906 O\n0.919877 0.746075 0.657096 O\n0.020746 0.747348 0.436329 O\n0.492260 0.628398 0.674490 O\n0.803008 0.680993 0.833881 O\n0.085111 0.377932 0.833221 O\n0.225847 0.771353 0.929747 O\n0.915722 0.344909 0.158982 O\n0.885065 0.488901 0.674630 O\n0.007298 0.789239 0.076910 O\n0.083662 0.246250 0.339634 O\n0.330980 0.490771 0.161766 O\n0.245961 0.996114 0.431085 O\n0.528159 0.091020 0.830153 O\n0.252962 0.664371 0.338213 O\n0.320517 0.347678 0.519390 O\n0.325311 0.186386 0.662978 O\n0.810852 0.507395 0.339510 O\n0.380645 0.099997 0.321071 O\n0.766988 0.014115 0.937945 O\n0.337891 0.919298 0.656188 O\n0.097990 0.518810 0.320593 O\n0.200733 0.318987 0.167825 O\n0.251197 0.749707 0.568028 O\n0.317147 0.354047 0.020372 O\n0.756431 0.010000 0.575566 O\n0.990848 0.794004 0.256280 O\n0.085005 0.661793 0.836564 O\n0.895068 0.631512 0.164994 O\n",
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"O"
],
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"density_atomic": 0.0776579944322596,
"volume": 1184.6816373844267,
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"formula_full": "Li12 Co6 P16 O58",
"formula_reduced": "Li6Co3P8O29",
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"updated_at": "2021-11-28T01:35:43.463000Z",
"spacegroup": 1
},
{
"id": "mp-1182326",
"created_at": "2022-09-04T14:48:22.538870Z",
"structure_string": "Ca2 B5 Cl1 O10\n1.0\n6.267075 0.000000 0.000000\n-3.004906 -5.818411 0.000000\n-3.102909 0.361983 -5.756798\nCa B Cl O\n2 5 1 10\ndirect\n0.990142 0.951854 0.000455 Ca\n0.671219 0.549287 0.479806 Ca\n0.345981 0.871973 0.482656 B\n0.690864 0.089302 0.332290 B\n0.100543 0.034362 0.552779 B\n0.495384 0.016130 0.886639 B\n0.126379 0.423117 0.435152 B\n0.150216 0.494687 0.937649 Cl\n0.905341 0.570979 0.878711 O\n0.320408 0.642509 0.452141 O\n0.550332 0.959077 0.729709 O\n0.084244 0.853058 0.433429 O\n0.430331 0.028114 0.315434 O\n0.680563 0.033759 0.114184 O\n0.861960 0.351261 0.385855 O\n0.831700 0.971810 0.517984 O\n0.268141 0.048186 0.812631 O\n0.225854 0.262334 0.468995 O\n",
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{
"id": "mp-694935",
"created_at": "2022-09-04T14:40:40.520128Z",
"structure_string": "K6 Li2 Mg8 Si24 O60\n1.0\n5.212002 -9.041543 0.000000\n5.212002 9.041543 0.000000\n0.000000 0.000000 14.032196\nK Li Mg Si O\n6 2 8 24 60\ndirect\n0.668748 0.332737 0.499997 K\n0.000000 0.000000 0.749995 K\n0.667263 0.331252 0.999997 K\n0.332737 0.668748 0.999997 K\n0.331252 0.667263 0.499997 K\n0.000000 0.000000 0.249995 K\n0.000000 0.500000 0.749937 Li\n0.500000 0.000000 0.249937 Li\n0.678098 0.338852 0.750034 Mg\n0.661148 0.321902 0.250034 Mg\n0.000000 0.500000 0.250010 Mg\n0.321902 0.661148 0.750034 Mg\n0.500000 0.000000 0.750010 Mg\n0.338852 0.678098 0.250034 Mg\n0.500000 0.500000 0.750087 Mg\n0.500000 0.500000 0.250087 Mg\n0.341659 0.230818 0.384091 Si\n0.342121 0.232508 0.616168 Si\n0.345577 0.110869 0.116707 Si\n0.341941 0.109377 0.884142 Si\n0.769182 0.658341 0.884091 Si\n0.767492 0.657879 0.116168 Si\n0.889131 0.654423 0.616707 Si\n0.890623 0.658059 0.384142 Si\n0.769543 0.110534 0.615725 Si\n0.765819 0.110710 0.383196 Si\n0.110710 0.765819 0.883196 Si\n0.110534 0.769543 0.115725 Si\n0.889290 0.234181 0.883196 Si\n0.889466 0.230457 0.115725 Si\n0.230457 0.889466 0.615725 Si\n0.234181 0.889290 0.383196 Si\n0.110869 0.345577 0.616707 Si\n0.109377 0.341941 0.384142 Si\n0.230818 0.341659 0.884091 Si\n0.232508 0.342121 0.116168 Si\n0.654423 0.889131 0.116707 Si\n0.658059 0.890623 0.884142 Si\n0.658341 0.769182 0.384091 Si\n0.657879 0.767492 0.616168 Si\n0.274730 0.216333 0.853432 O\n0.274765 0.216431 0.146501 O\n0.274474 0.058898 0.647244 O\n0.271783 0.057573 0.353470 O\n0.360532 0.239960 0.500160 O\n0.358584 0.118944 0.999999 O\n0.497438 0.342044 0.667685 O\n0.496937 0.342207 0.332999 O\n0.657793 0.503063 0.832999 O\n0.657956 0.502562 0.167685 O\n0.501116 0.160129 0.165007 O\n0.497173 0.155466 0.832442 O\n0.783569 0.725235 0.646501 O\n0.783667 0.725270 0.353432 O\n0.760040 0.639468 0.000160 O\n0.881056 0.641416 0.499999 O\n0.942427 0.728217 0.853470 O\n0.941102 0.725526 0.147244 O\n0.658914 0.159947 0.335069 O\n0.658109 0.154469 0.666766 O\n0.839871 0.498884 0.665007 O\n0.844534 0.502827 0.332442 O\n0.057210 0.785492 0.646683 O\n0.058448 0.783968 0.352657 O\n0.840053 0.341086 0.835069 O\n0.845531 0.341891 0.166766 O\n0.761064 0.118399 0.499814 O\n0.216032 0.941552 0.852657 O\n0.214508 0.942790 0.146683 O\n0.118399 0.761064 0.999814 O\n0.881601 0.238936 0.999814 O\n0.783968 0.058448 0.852657 O\n0.785492 0.057210 0.146683 O\n0.238936 0.881601 0.499814 O\n0.159947 0.658914 0.835069 O\n0.154469 0.658109 0.166766 O\n0.941552 0.216032 0.352657 O\n0.942790 0.214508 0.646683 O\n0.160129 0.501116 0.665007 O\n0.155466 0.497173 0.332442 O\n0.341086 0.840053 0.335069 O\n0.341891 0.845531 0.666766 O\n0.057573 0.271783 0.853470 O\n0.058898 0.274474 0.147244 O\n0.118944 0.358584 0.499999 O\n0.239960 0.360532 0.000160 O\n0.216431 0.274765 0.646501 O\n0.216333 0.274730 0.353432 O\n0.498884 0.839871 0.165007 O\n0.502827 0.844534 0.832442 O\n0.342207 0.496937 0.832999 O\n0.342044 0.497438 0.167685 O\n0.502562 0.657956 0.667685 O\n0.503063 0.657793 0.332999 O\n0.641416 0.881056 0.999999 O\n0.639468 0.760040 0.500160 O\n0.725526 0.941102 0.647244 O\n0.728217 0.942427 0.353470 O\n0.725270 0.783667 0.853432 O\n0.725235 0.783569 0.146501 O\n",
"nsites": 100,
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],
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"volume": 1322.5215689669078,
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"formula_full": "K6 Li2 Mg8 Si24 O60",
"formula_reduced": "K3LiMg4(Si2O5)6",
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"spacegroup": 37
},
{
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"is_magnetic": false,
"total_magnetization": 8.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:40.468000Z",
"spacegroup": 167
}
]
}