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{
"id": "jvasp-111917",
"created_at": "2022-09-04T14:38:42.695738Z",
"updated_at": "2022-09-04T14:38:42.695774Z",
"structure_string": "Li4 Mn6 Cr2 O16\n1.0\n5.696187 0.000000 0.000000\n-2.848094 4.933042 -0.000000\n-0.000000 -0.000000 9.382724\nLi Mn Cr O\n4 6 2 16\ndirect\n0.333334 0.666667 0.897275 Li\n0.000000 0.000000 0.996610 Li\n0.000000 0.000000 0.496610 Li\n0.666668 0.333333 0.397275 Li\n0.830737 0.661473 0.714190 Mn\n0.338527 0.169263 0.714190 Mn\n0.830737 0.169263 0.714190 Mn\n0.169264 0.338527 0.214190 Mn\n0.169264 0.830736 0.214190 Mn\n0.661474 0.830736 0.214190 Mn\n0.333334 0.666667 0.486216 Cr\n0.666668 0.333333 0.986216 Cr\n0.324999 0.162499 0.099689 O\n0.837502 0.675001 0.099689 O\n0.666668 0.333333 0.606688 O\n0.517887 0.035772 0.837891 O\n0.517887 0.482114 0.837891 O\n0.675002 0.837501 0.599689 O\n0.482114 0.517886 0.337891 O\n0.035772 0.517886 0.337891 O\n0.162499 0.324999 0.599689 O\n0.000000 0.000000 0.811492 O\n0.000000 0.000000 0.311492 O\n0.333334 0.666667 0.106688 O\n0.964229 0.482114 0.837891 O\n0.162500 0.837501 0.599689 O\n0.482114 0.964228 0.337891 O\n0.837502 0.162499 0.099689 O\n",
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"formula_full": "Li4 Mn6 Cr2 O16",
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{
"id": "jvasp-112834",
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"structure_string": "Li5 Fe5 Cu2 O12\n1.0\n5.032818 -0.047152 0.331781\n-2.336519 4.457820 0.331781\n0.097385 0.159304 9.504516\nLi Fe Cu O\n5 5 2 12\ndirect\n0.834741 0.666468 0.258446 Li\n0.682140 0.858181 0.739216 Li\n0.333531 0.165259 0.741554 Li\n0.141818 0.317859 0.260785 Li\n0.081109 0.918889 0.500000 Li\n0.922410 0.077590 -0.000000 Fe\n-0.008004 0.515812 0.741220 Fe\n0.484187 0.008003 0.258780 Fe\n0.583217 0.416783 -0.000000 Fe\n0.419467 0.580531 0.500000 Fe\n0.252467 0.747533 -0.000000 Cu\n0.750661 0.249339 0.500000 Cu\n0.203615 0.043458 0.123953 O\n0.075013 0.249071 0.612336 O\n0.750928 0.924986 0.387665 O\n0.845176 0.326719 0.129686 O\n0.673281 0.154824 0.870314 O\n0.697952 0.539509 0.622844 O\n0.460490 0.302047 0.377156 O\n0.581097 0.744269 0.111049 O\n0.255730 0.418902 0.888951 O\n0.352095 0.829672 0.629529 O\n0.170327 0.647903 0.370471 O\n0.956541 0.796384 0.876048 O\n",
"nsites": 24,
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],
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"density_atomic": 0.11339186085325795,
"volume": 211.65540294870678,
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"formula_full": "Li5 Fe5 Cu2 O12",
"formula_reduced": "Li5Fe5(CuO6)2",
"formula_anonymous": "A2B5C5D12",
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{
"id": "jvasp-116577",
"created_at": "2022-09-04T14:38:44.061766Z",
"updated_at": "2022-09-04T14:38:44.061790Z",
"structure_string": "Mo2 H16 N4 O8\n1.0\n6.520187 0.021370 2.910813\n3.193702 5.684502 2.910813\n0.059441 0.034915 7.701757\nMo H N O\n2 16 4 8\ndirect\n0.832639 0.832639 0.724482 Mo\n0.167361 0.167361 0.275517 Mo\n0.909607 0.909606 0.254478 H\n0.090393 0.090394 0.745521 H\n0.095309 0.346599 0.695125 H\n0.904691 0.653401 0.304874 H\n0.346599 0.095310 0.695125 H\n0.139619 0.139620 0.913118 H\n0.860381 0.860381 0.086881 H\n0.653401 0.904690 0.304874 H\n0.416004 0.670570 0.638074 H\n0.670569 0.416004 0.638074 H\n0.583996 0.329431 0.361926 H\n0.563797 0.563797 0.158249 H\n0.436203 0.436203 0.841750 H\n0.420144 0.420144 0.206428 H\n0.579855 0.579856 0.793572 H\n0.329430 0.583996 0.361926 H\n0.167278 0.167279 0.761863 N\n0.832722 0.832721 0.238137 N\n0.476356 0.476356 0.271244 N\n0.523643 0.523644 0.728756 N\n0.680539 0.680540 0.908279 O\n0.929494 0.929495 0.832962 O\n0.070505 0.070506 0.167038 O\n0.363258 0.922619 0.423444 O\n0.077381 0.636743 0.576556 O\n0.636742 0.077381 0.576556 O\n0.922619 0.363258 0.423444 O\n0.319461 0.319461 0.091720 O\n",
"nsites": 30,
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],
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"density_atomic": 0.1057773896131035,
"volume": 283.61448613668244,
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"formula_full": "Mo2 H16 N4 O8",
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"formula_anonymous": "AB2C4D8",
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{
"id": "jvasp-112076",
"created_at": "2022-09-04T14:38:43.757729Z",
"updated_at": "2022-09-04T14:38:43.757751Z",
"structure_string": "Sn1 H16 C9 O4\n1.0\n4.544526 -0.043054 -0.684890\n-1.669095 6.611836 -1.016979\n-0.122473 0.204683 8.622412\nSn H C O\n1 16 9 4\ndirect\n0.154599 0.358519 0.632703 Sn\n0.818172 0.748213 0.029185 H\n0.582789 0.689653 0.775402 H\n0.158887 0.984416 0.513957 H\n0.788166 0.025981 0.448680 H\n0.893342 0.969094 0.645792 H\n0.956276 0.907522 0.214557 H\n0.408633 0.733272 0.584496 H\n0.213291 0.744427 0.748821 H\n0.437576 0.774322 0.289195 H\n0.919756 0.632902 0.351656 H\n0.746175 0.438613 0.192372 H\n0.025335 0.236760 0.082148 H\n0.957936 0.049242 0.917301 H\n0.401218 0.930256 0.971922 H\n0.540888 0.086943 0.158184 H\n0.331174 0.600639 0.109496 H\n0.610121 -0.000890 0.061255 C\n0.840490 0.138545 0.988879 C\n0.696084 0.547569 0.281914 C\n0.528855 0.688292 0.200722 C\n0.720802 0.270292 0.878542 C\n0.527917 0.431460 0.391784 C\n0.367927 0.673179 0.692732 C\n0.973828 0.043304 0.550143 C\n0.745919 0.834760 0.125811 C\n0.674483 0.386207 0.517486 O\n0.917736 0.405489 0.833971 O\n0.435378 0.241589 0.832770 O\n0.238684 0.387794 0.366793 O\n",
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"formula_full": "Sn1 H16 C9 O4",
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{
"id": "jvasp-9485",
"created_at": "2022-09-04T14:38:32.517301Z",
"updated_at": "2022-09-04T14:38:32.517316Z",
"structure_string": "Ti2 Zn2 P2 O10\n1.0\n5.161547 -0.080706 -0.103230\n-0.886769 5.535033 0.022630\n-1.952249 -2.287592 6.510370\nTi Zn P O\n2 2 2 10\ndirect\n0.499530 0.000352 0.499952 Ti\n0.499532 0.000338 -0.000043 Ti\n0.218139 0.338697 0.716803 Zn\n0.780920 0.661973 0.283121 Zn\n0.820217 0.641788 0.759941 P\n0.178848 0.358911 0.239975 P\n0.574427 0.639236 0.848151 O\n0.759764 0.765456 0.588664 O\n0.424634 0.361445 0.151759 O\n0.239314 0.235259 0.411259 O\n0.170135 0.643712 0.341235 O\n0.897672 0.226237 0.067026 O\n0.828934 0.356989 0.658667 O\n0.101387 0.774457 0.932895 O\n0.621091 0.943984 0.263001 O\n0.377989 0.056697 0.736911 O\n",
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],
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"density_atomic": 0.08673173628284458,
"volume": 184.4768787727449,
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"formula_full": "Ti2 Zn2 P2 O10",
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{
"id": "jvasp-112049",
"created_at": "2022-09-04T14:38:43.295719Z",
"updated_at": "2022-09-04T14:38:43.295744Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.186412 -0.190639 -0.182048\n-1.322724 4.234221 -0.273169\n0.182758 -0.174150 10.694502\nZn H C O\n1 10 7 4\ndirect\n0.126632 0.935526 0.182657 Zn\n0.596979 0.160430 0.526683 H\n0.403554 0.135173 0.769217 H\n0.835416 0.253222 0.819389 H\n0.958097 0.756385 0.710721 H\n0.532634 0.635566 0.654113 H\n0.341278 0.611479 0.887560 H\n0.785450 0.783318 0.920562 H\n0.760659 0.682320 0.430623 H\n0.163741 0.805907 0.505408 H\n0.011144 0.255753 0.593575 H\n0.084045 0.458221 0.349706 C\n0.956455 0.590625 0.465197 C\n0.820980 0.361945 0.565628 C\n0.734810 0.542108 0.680731 C\n0.632980 0.346501 0.793367 C\n0.573185 0.555127 0.906209 C\n0.538178 0.395411 0.026984 C\n0.745101 0.518445 0.120136 O\n0.288440 0.651366 0.282367 O\n0.982563 0.153770 0.325285 O\n0.291410 0.126185 0.028893 O\n",
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"formula_full": "Zn1 H10 C7 O4",
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{
"id": "jvasp-116630",
"created_at": "2022-09-04T14:38:32.519930Z",
"updated_at": "2022-09-04T14:38:32.519956Z",
"structure_string": "Y4 Ti2 Sn2 O14\n1.0\n6.318426 0.004425 -3.630959\n-2.100982 5.937990 -3.665042\n0.007079 -0.004425 7.287408\nY Ti Sn O\n4 2 2 14\ndirect\n0.000000 0.500000 0.500001 Y\n0.500000 0.500000 0.000000 Y\n0.500000 -0.000000 -0.000000 Y\n0.500001 0.500000 0.500001 Y\n0.500000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.091168 0.329195 0.171167 O\n0.681249 0.931248 0.750001 O\n0.658028 0.329195 0.738028 O\n0.658028 0.919999 0.328833 O\n0.904134 0.654132 0.250000 O\n0.908833 0.080000 0.238028 O\n0.341973 0.080001 0.671168 O\n0.318752 0.068752 0.250000 O\n0.341973 0.670805 0.261973 O\n0.091168 0.920000 0.761973 O\n0.376779 0.626778 0.750001 O\n0.623223 0.373222 0.250000 O\n0.908833 0.670805 0.828834 O\n0.095868 0.345868 0.750001 O\n",
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{
"id": "jvasp-119591",
"created_at": "2022-09-04T14:38:35.944469Z",
"updated_at": "2022-09-04T14:38:35.944490Z",
"structure_string": "Li2 Co4 P4 O16\n1.0\n5.015684 0.000000 0.000000\n-0.000000 6.752338 4.956596\n-0.000000 0.083222 9.973089\nLi Co P O\n2 4 4 16\ndirect\n0.405322 0.504649 0.504583 Li\n0.594677 0.504649 0.004583 Li\n0.065386 0.494054 0.247259 Co\n0.406680 -0.002778 0.756227 Co\n0.593320 -0.002777 0.256227 Co\n0.934613 0.494054 0.747260 Co\n0.436275 0.753342 0.630368 P\n0.087260 0.244361 0.120462 P\n0.563724 0.753342 0.130368 P\n0.912739 0.244361 0.620462 P\n0.522138 0.948268 0.600763 O\n0.136798 0.721515 0.673218 O\n0.499871 0.758397 0.474407 O\n0.035137 0.266233 0.957746 O\n0.590895 0.568087 0.780241 O\n0.389845 0.243529 0.157129 O\n0.955937 0.050360 0.268120 O\n0.409105 0.568087 0.280241 O\n0.500128 0.758397 0.974407 O\n0.044062 0.050360 0.768120 O\n0.964260 0.432514 0.096544 O\n0.477861 0.948268 0.100762 O\n0.610154 0.243528 0.657130 O\n0.863201 0.721516 0.173218 O\n-0.035137 0.266233 0.457746 O\n0.035739 0.432514 0.596544 O\n",
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"formula_full": "Li2 Co4 P4 O16",
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},
{
"id": "jvasp-40985",
"created_at": "2022-09-04T14:38:35.958617Z",
"updated_at": "2022-09-04T14:38:35.958645Z",
"structure_string": "Cu3 Mo2 H2 O10\n1.0\n5.384636 -0.014453 -0.005247\n-0.738068 5.578235 0.000224\n-2.155794 -2.031258 6.971798\nCu Mo H O\n3 2 2 10\ndirect\n0.227664 0.088544 0.191242 Cu\n0.772337 0.911456 0.808757 Cu\n-0.000000 0.500000 -0.000000 Cu\n0.682051 0.724223 0.307636 Mo\n0.317950 0.275778 0.692363 Mo\n0.767214 0.172458 0.136771 H\n0.232786 0.827543 0.863228 H\n0.029679 0.295622 0.765732 O\n0.427730 0.997520 0.732233 O\n0.769622 0.739134 0.554125 O\n0.230379 0.260866 0.445874 O\n0.429179 0.459437 0.168626 O\n0.970321 0.704379 0.234268 O\n0.570822 0.540564 0.831373 O\n0.888486 0.177715 0.059865 O\n0.572271 0.002481 0.267766 O\n0.111514 0.822286 0.940135 O\n",
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"volume": 209.26738062640234,
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"formula_full": "Cu3 Mo2 H2 O10",
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{
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"created_at": "2022-09-04T14:38:35.967250Z",
"updated_at": "2022-09-04T14:38:35.967268Z",
"structure_string": "Na2 Pr4 Ru2 O12\n1.0\n0.000000 5.549948 -0.000771\n5.978335 0.000000 0.000000\n0.000000 -5.431450 -7.977821\nNa Pr Ru O\n2 4 2 12\ndirect\n0.000000 0.000000 0.000000 Na\n-0.000000 0.500000 0.500000 Na\n0.772306 0.072512 0.252323 Pr\n0.227694 0.572511 0.247677 Pr\n0.227694 0.927487 0.747677 Pr\n0.772306 0.427488 0.752323 Pr\n0.500000 0.500000 -0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.270277 0.280934 0.436525 O\n0.729724 0.780933 0.063475 O\n0.619651 0.043528 0.732252 O\n0.380349 0.543527 0.767748 O\n0.380349 0.956471 0.267748 O\n0.158561 0.825727 0.450057 O\n0.841439 0.174272 0.549943 O\n0.158561 0.674272 0.950057 O\n0.270277 0.219066 0.936525 O\n0.841439 0.325727 0.049943 O\n0.619651 0.456472 0.232252 O\n0.729724 0.719066 0.563475 O\n",
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{
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