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{
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{
"id": "mp-1104",
"created_at": "2022-09-04T14:47:13.429334Z",
"structure_string": "La1 Mg1\n1.0\n3.966144 0.000000 0.000000\n0.000000 3.966144 0.000000\n0.000000 0.000000 3.966144\nLa Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Mg\n",
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"elements": [
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"density": 4.344018621181897,
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"volume": 62.38862793811191,
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"formula_full": "La1 Mg1",
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"updated_at": "2021-11-28T01:37:52.084000Z",
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},
{
"id": "mp-559917",
"created_at": "2022-09-04T14:47:13.451146Z",
"structure_string": "P32 N16 Cl80 O16\n1.0\n20.565979 0.000000 0.000000\n0.000000 13.245559 0.000000\n0.000000 5.598126 14.725323\nP N Cl O\n32 16 80 16\ndirect\n0.245301 0.976036 0.553507 P\n0.747742 0.526785 0.951671 P\n0.752258 0.526785 0.451671 P\n0.223532 0.806739 0.737784 P\n0.247742 0.473215 0.548329 P\n0.514171 0.551689 0.716589 P\n0.723532 0.193261 0.762216 P\n0.254699 0.976036 0.053507 P\n0.492086 0.735150 0.544895 P\n0.754699 0.023964 0.446493 P\n0.992086 0.264850 0.955105 P\n0.507914 0.264850 0.455105 P\n0.502259 0.794589 0.966190 P\n0.790668 0.685659 0.771864 P\n0.985829 0.551689 0.216589 P\n0.994620 0.030798 0.717667 P\n0.497741 0.205411 0.033810 P\n0.276468 0.806739 0.237784 P\n0.494620 0.969202 0.782333 P\n0.745301 0.023964 0.946493 P\n0.005380 0.969202 0.282333 P\n0.290668 0.314341 0.728136 P\n0.709332 0.685659 0.271864 P\n0.776468 0.193261 0.262216 P\n0.007914 0.735150 0.044895 P\n0.002259 0.205411 0.533810 P\n0.505380 0.030798 0.217667 P\n0.014171 0.448311 0.783411 P\n0.209332 0.314341 0.228136 P\n0.252258 0.473215 0.048329 P\n0.485829 0.448311 0.283411 P\n0.997741 0.794589 0.466190 P\n0.501684 0.093214 0.109704 N\n0.752866 0.128556 0.856067 N\n0.247134 0.871444 0.143933 N\n0.513472 0.336213 0.353845 N\n0.249464 0.372595 0.642738 N\n0.750536 0.627405 0.357262 N\n0.001684 0.906786 0.390296 N\n0.252866 0.871444 0.643933 N\n0.749464 0.627405 0.857262 N\n0.013472 0.663787 0.146155 N\n0.498316 0.906786 0.890296 N\n0.986528 0.336213 0.853845 N\n0.998316 0.093214 0.609704 N\n0.747134 0.128556 0.356067 N\n0.486528 0.663787 0.646155 N\n0.250536 0.372595 0.142738 N\n0.893427 0.581610 0.248863 Cl\n0.270273 0.608681 0.575651 Cl\n0.938227 0.900775 0.224290 Cl\n0.987683 0.813051 0.585303 Cl\n0.656272 0.031768 0.000474 Cl\n0.924255 0.818140 0.011167 Cl\n0.361282 0.734051 0.236614 Cl\n0.487683 0.186949 0.914697 Cl\n0.764982 0.893291 0.407966 Cl\n0.843728 0.031768 0.500474 Cl\n0.290742 0.888926 0.320996 Cl\n0.709258 0.111074 0.679004 Cl\n0.076166 0.299654 0.541912 Cl\n0.735018 0.893291 0.907966 Cl\n0.422664 0.846787 0.513288 Cl\n0.575745 0.818140 0.511167 Cl\n0.534681 0.462890 0.167558 Cl\n0.229727 0.608681 0.075651 Cl\n0.424255 0.181860 0.488833 Cl\n0.741435 0.811206 0.688726 Cl\n0.393427 0.418390 0.251137 Cl\n0.790742 0.111074 0.179004 Cl\n0.577336 0.153213 0.486712 Cl\n0.156272 0.968232 0.499526 Cl\n0.826193 0.540721 0.025631 Cl\n0.758565 0.811206 0.188726 Cl\n0.283996 0.688109 0.805129 Cl\n0.438227 0.099225 0.275710 Cl\n0.264982 0.106709 0.092034 Cl\n0.875390 0.746752 0.792541 Cl\n0.077336 0.846787 0.013288 Cl\n0.016490 0.659965 0.955629 Cl\n0.922664 0.153213 0.986712 Cl\n0.729727 0.391319 0.424349 Cl\n0.606573 0.581610 0.748863 Cl\n0.861282 0.265949 0.263386 Cl\n0.512317 0.813051 0.085303 Cl\n0.241435 0.188794 0.811274 Cl\n0.326193 0.459279 0.474369 Cl\n0.075745 0.181860 0.988833 Cl\n0.483510 0.659965 0.455629 Cl\n0.590604 0.075042 0.260790 Cl\n0.576750 0.299021 0.019327 Cl\n0.061773 0.099225 0.775710 Cl\n0.090604 0.924958 0.239210 Cl\n0.423250 0.700979 0.980673 Cl\n0.375390 0.253248 0.707459 Cl\n0.716004 0.311891 0.194871 Cl\n0.687041 0.598154 0.195193 Cl\n0.465319 0.537110 0.832442 Cl\n0.983510 0.340035 0.044371 Cl\n0.343728 0.968232 0.999526 Cl\n0.012317 0.186949 0.414697 Cl\n0.173807 0.459279 0.974369 Cl\n0.624610 0.746752 0.292541 Cl\n0.034681 0.537110 0.332442 Cl\n0.312959 0.401846 0.804807 Cl\n0.965319 0.462890 0.667558 Cl\n0.673807 0.540721 0.525631 Cl\n0.638718 0.265949 0.763386 Cl\n0.258565 0.188794 0.311274 Cl\n0.770273 0.391319 0.924349 Cl\n0.138718 0.734051 0.736614 Cl\n0.561773 0.900775 0.724290 Cl\n0.516490 0.340035 0.544371 Cl\n0.124610 0.253248 0.207459 Cl\n0.423834 0.299654 0.041912 Cl\n0.187041 0.401846 0.304807 Cl\n0.106573 0.418390 0.751137 Cl\n0.923250 0.299021 0.519327 Cl\n0.909396 0.075042 0.760790 Cl\n0.812959 0.598154 0.695193 Cl\n0.076750 0.700979 0.480673 Cl\n0.235018 0.106709 0.592034 Cl\n0.216004 0.688109 0.305129 Cl\n0.923834 0.700346 0.458088 Cl\n0.576166 0.700346 0.958088 Cl\n0.209258 0.888926 0.820996 Cl\n0.783996 0.311891 0.694871 Cl\n0.409396 0.924958 0.739210 Cl\n0.202512 0.993283 0.985237 O\n0.797488 0.006717 0.014763 O\n0.498653 0.912257 0.249257 O\n0.813152 0.512831 0.504330 O\n0.001347 0.912257 0.749257 O\n0.686848 0.512831 0.004330 O\n0.988681 0.452209 0.194683 O\n0.702512 0.006717 0.514763 O\n0.998653 0.087743 0.250743 O\n0.313152 0.487169 0.995670 O\n0.501347 0.087743 0.750743 O\n0.297488 0.993283 0.485237 O\n0.511319 0.452209 0.694683 O\n0.488681 0.547791 0.305317 O\n0.011319 0.547791 0.805317 O\n0.186848 0.487169 0.495670 O\n",
"nsites": 144,
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"elements": [
"P",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-P",
"density": 1.7831573623001136,
"density_atomic": 0.035898638918239606,
"volume": 4011.294142041568,
"volume_molar": 16.775401356345665,
"formula_full": "P32 N16 Cl80 O16",
"formula_reduced": "P2NCl5O",
"formula_anonymous": "ABC2D5",
"energy": -720.07348116,
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"updated_at": "2021-11-28T01:38:00.855000Z",
"spacegroup": 14
},
{
"id": "mp-1200530",
"created_at": "2022-09-04T14:47:08.639443Z",
"structure_string": "Zn4 H16 C8 N16 Cl8\n1.0\n13.942006 0.000000 0.000000\n0.000000 7.418850 0.000000\n0.000000 0.000000 7.853843\nZn H C N Cl\n4 16 8 16 8\ndirect\n0.926068 0.776324 0.719166 Zn\n0.073932 0.223676 0.219166 Zn\n0.573932 0.776324 0.219166 Zn\n0.426068 0.223676 0.719166 Zn\n0.198468 0.516883 0.608924 H\n0.801532 0.483117 0.108924 H\n0.301532 0.516883 0.108924 H\n0.698468 0.483117 0.608924 H\n0.073917 0.534266 0.628070 H\n0.926083 0.465734 0.128070 H\n0.426083 0.534266 0.128070 H\n0.573917 0.465734 0.628070 H\n0.297197 0.715794 0.756632 H\n0.702803 0.284206 0.256632 H\n0.202803 0.715794 0.256632 H\n0.797197 0.284206 0.756632 H\n0.250215 0.909015 0.851333 H\n0.749785 0.090985 0.351333 H\n0.249785 0.909015 0.351333 H\n0.750215 0.090985 0.851333 H\n0.151036 0.732284 0.747049 C\n0.848964 0.267716 0.247049 C\n0.348964 0.732284 0.247049 C\n0.651036 0.267716 0.747049 C\n0.077393 0.942966 0.917408 C\n0.922607 0.057034 0.417408 C\n0.422607 0.942966 0.417408 C\n0.577393 0.057034 0.917408 C\n0.140412 0.590068 0.645393 N\n0.859588 0.409932 0.145393 N\n0.359588 0.590068 0.145393 N\n0.640412 0.409932 0.645393 N\n0.238028 0.785612 0.796133 N\n0.761972 0.214388 0.296133 N\n0.261972 0.785612 0.296133 N\n0.738028 0.214388 0.796133 N\n0.069878 0.820891 0.799127 N\n0.930122 0.179109 0.299127 N\n0.430122 0.820891 0.299127 N\n0.569878 0.179109 0.799127 N\n0.078963 0.053066 0.024629 N\n0.921037 0.946934 0.524629 N\n0.421037 0.053066 0.524629 N\n0.578963 0.946934 0.024629 N\n0.911246 0.488080 0.633107 Cl\n0.088754 0.511920 0.133107 Cl\n0.588754 0.488080 0.133107 Cl\n0.411246 0.511920 0.633107 Cl\n0.838034 0.851362 0.946038 Cl\n0.161966 0.148638 0.446038 Cl\n0.661966 0.851362 0.446038 Cl\n0.338034 0.148638 0.946038 Cl\n",
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"H",
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"volume": 812.3516575444469,
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"formula_full": "Zn4 H16 C8 N16 Cl8",
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},
{
"id": "mp-24507",
"created_at": "2022-09-04T14:47:08.645447Z",
"structure_string": "Na24 Zn12 P16 H24 O76\n1.0\n12.081437 0.000000 0.000000\n0.000000 12.081437 0.000000\n0.000000 0.000000 12.081437\nNa Zn P H O\n24 12 16 24 76\ndirect\n0.327552 0.506040 0.248102 Na\n0.248102 0.327552 0.506040 Na\n0.506040 0.248102 0.327552 Na\n0.993960 0.751898 0.827552 Na\n0.748102 0.172448 0.493960 Na\n0.493960 0.748102 0.172448 Na\n0.251898 0.672448 0.006040 Na\n0.751898 0.827552 0.993960 Na\n0.006040 0.251898 0.672448 Na\n0.827552 0.993960 0.751898 Na\n0.672448 0.006040 0.251898 Na\n0.172448 0.493960 0.748102 Na\n0.423712 0.009791 0.740412 Na\n0.740412 0.423712 0.009791 Na\n0.009791 0.740412 0.423712 Na\n0.490209 0.259588 0.923712 Na\n0.240412 0.076288 0.990209 Na\n0.990209 0.240412 0.076288 Na\n0.759588 0.576288 0.509791 Na\n0.259588 0.923712 0.490209 Na\n0.509791 0.759588 0.576288 Na\n0.923712 0.490209 0.259588 Na\n0.576288 0.509791 0.759588 Na\n0.076288 0.990209 0.240412 Na\n0.375032 0.002399 0.242528 Zn\n0.242528 0.375032 0.002399 Zn\n0.002399 0.242528 0.375032 Zn\n0.497601 0.757472 0.875032 Zn\n0.742528 0.124968 0.997601 Zn\n0.997601 0.742528 0.124968 Zn\n0.257472 0.624968 0.502399 Zn\n0.757472 0.875032 0.497601 Zn\n0.502399 0.257472 0.624968 Zn\n0.875032 0.497601 0.757472 Zn\n0.624968 0.502399 0.257472 Zn\n0.124968 0.997601 0.742528 Zn\n0.518261 0.981739 0.018261 P\n0.018261 0.518261 0.981739 P\n0.981739 0.018261 0.518261 P\n0.481739 0.481739 0.481739 P\n0.531023 0.031023 0.468977 P\n0.468977 0.531023 0.031023 P\n0.031023 0.468977 0.531023 P\n0.968977 0.968977 0.968977 P\n0.218585 0.781415 0.281415 P\n0.281415 0.218585 0.781415 P\n0.781415 0.281415 0.218585 P\n0.718585 0.718585 0.718585 P\n0.231195 0.231195 0.231195 P\n0.268805 0.768805 0.731195 P\n0.731195 0.268805 0.768805 P\n0.768805 0.731195 0.268805 P\n0.548452 0.176248 0.115965 H\n0.115965 0.548452 0.176248 H\n0.176248 0.115965 0.548452 H\n0.323752 0.884035 0.048452 H\n0.615965 0.951548 0.823752 H\n0.823752 0.615965 0.951548 H\n0.384035 0.451548 0.676248 H\n0.884035 0.048452 0.323752 H\n0.676248 0.384035 0.451548 H\n0.048452 0.323752 0.884035 H\n0.451548 0.676248 0.384035 H\n0.951548 0.823752 0.615965 H\n0.424103 0.204840 0.133260 H\n0.133260 0.424103 0.204840 H\n0.204840 0.133260 0.424103 H\n0.295160 0.866740 0.924103 H\n0.633260 0.075897 0.795160 H\n0.795160 0.633260 0.075897 H\n0.366740 0.575897 0.704840 H\n0.866740 0.924103 0.295160 H\n0.704840 0.366740 0.575897 H\n0.924103 0.295160 0.866740 H\n0.575897 0.704840 0.366740 H\n0.075897 0.795160 0.633260 H\n0.445798 0.054202 0.945798 O\n0.945798 0.445798 0.054202 O\n0.054202 0.945798 0.445798 O\n0.554202 0.554202 0.554202 O\n0.458158 0.958158 0.541842 O\n0.541842 0.458158 0.958158 O\n0.958158 0.541842 0.458158 O\n0.041842 0.041842 0.041842 O\n0.291291 0.708709 0.208709 O\n0.208709 0.291291 0.708709 O\n0.708709 0.208709 0.291291 O\n0.791291 0.791291 0.791291 O\n0.304070 0.304070 0.304070 O\n0.195930 0.695930 0.804070 O\n0.804070 0.195930 0.695930 O\n0.695930 0.804070 0.195930 O\n0.451392 0.928521 0.116492 O\n0.116492 0.451392 0.928521 O\n0.928521 0.116492 0.451392 O\n0.571479 0.883508 0.951392 O\n0.616492 0.048608 0.071479 O\n0.071479 0.616492 0.048608 O\n0.383508 0.548608 0.428521 O\n0.883508 0.951392 0.571479 O\n0.428521 0.383508 0.548608 O\n0.951392 0.571479 0.883508 O\n0.548608 0.428521 0.383508 O\n0.048608 0.071479 0.616492 O\n0.299055 0.135260 0.174710 O\n0.174710 0.299055 0.135260 O\n0.135260 0.174710 0.299055 O\n0.364740 0.825290 0.799055 O\n0.674710 0.200945 0.864740 O\n0.864740 0.674710 0.200945 O\n0.325290 0.700945 0.635260 O\n0.825290 0.799055 0.364740 O\n0.635260 0.325290 0.700945 O\n0.799055 0.364740 0.825290 O\n0.700945 0.635260 0.325290 O\n0.200945 0.864740 0.674710 O\n0.256331 0.905608 0.286844 O\n0.286844 0.256331 0.905608 O\n0.905608 0.286844 0.256331 O\n0.594392 0.713156 0.756331 O\n0.786844 0.243669 0.094392 O\n0.094392 0.786844 0.243669 O\n0.213156 0.743669 0.405608 O\n0.713156 0.756331 0.594392 O\n0.405608 0.213156 0.743669 O\n0.756331 0.594392 0.713156 O\n0.743669 0.405608 0.213156 O\n0.243669 0.094392 0.786844 O\n0.484435 0.050343 0.348992 O\n0.348992 0.484435 0.050343 O\n0.050343 0.348992 0.484435 O\n0.449657 0.651008 0.984435 O\n0.848992 0.015565 0.949657 O\n0.949657 0.848992 0.015565 O\n0.151008 0.515565 0.550343 O\n0.651008 0.984435 0.449657 O\n0.550343 0.151008 0.515565 O\n0.984435 0.449657 0.651008 O\n0.515565 0.550343 0.151008 O\n0.015565 0.949657 0.848992 O\n0.498076 0.240004 0.126763 O\n0.126763 0.498076 0.240004 O\n0.240004 0.126763 0.498076 O\n0.259996 0.873237 0.998076 O\n0.626763 0.001924 0.759996 O\n0.759996 0.626763 0.001924 O\n0.373237 0.501924 0.740004 O\n0.873237 0.998076 0.259996 O\n0.740004 0.373237 0.501924 O\n0.998076 0.259996 0.873237 O\n0.501924 0.740004 0.373237 O\n0.001924 0.759996 0.626763 O\n",
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"elements": [
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"volume_molar": 6.986555206551939,
"formula_full": "Na24 Zn12 P16 H24 O76",
"formula_reduced": "Na6Zn3P4H6O19",
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"energy": -926.05355328,
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},
{
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