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{
"id": "mp-1518915",
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"structure_string": "Ba2 Ce2 Eu2 W2 O12\n1.0\n6.012272 -0.010465 -0.015770\n-0.014736 6.094314 0.004705\n-0.027829 0.001375 8.515669\nBa Ce Eu W O\n2 2 2 2 12\ndirect\n0.509475 0.531448 0.250849 Ba\n0.490525 0.468552 0.749151 Ba\n0.000000 0.500000 -0.000000 Ce\n0.500000 -0.000000 0.500000 Ce\n0.990701 0.040667 0.251431 Eu\n0.009299 0.959333 0.748569 Eu\n0.500000 -0.000000 -0.000000 W\n0.000000 0.500000 0.500000 W\n0.210772 0.199027 0.954144 O\n0.269703 0.717455 0.538935 O\n0.789228 0.800973 0.045856 O\n0.730297 0.282545 0.461065 O\n0.292511 0.734126 0.959055 O\n0.189730 0.214344 0.544048 O\n0.707489 0.265874 0.040945 O\n0.810270 0.785656 0.455952 O\n0.403543 0.993664 0.235283 O\n0.062605 0.464980 0.263626 O\n0.596457 0.006336 0.764717 O\n0.937395 0.535020 0.736374 O\n",
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{
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"structure_string": "Sr6 Ce2 Y4 Fe3 Cu3 O24\n1.0\n3.864144 0.000000 0.000000\n0.000000 3.864144 0.000000\n0.000000 0.000000 38.197114\nSr Ce Y Fe Cu O\n6 2 4 3 3 24\ndirect\n0.500000 0.500000 0.206463 Sr\n0.500000 0.500000 0.535572 Sr\n0.500000 0.500000 0.870200 Sr\n0.000000 0.000000 0.133117 Sr\n0.000000 0.000000 0.464052 Sr\n0.000000 0.000000 0.798665 Sr\n0.500000 0.500000 0.633130 Ce\n0.500000 0.500000 0.966617 Ce\n0.000000 0.000000 0.033210 Y\n0.000000 0.000000 0.363423 Y\n0.000000 0.000000 0.699425 Y\n0.500000 0.500000 0.302250 Y\n0.500000 0.500000 0.086180 Fe\n0.500000 0.500000 0.419035 Fe\n0.500000 0.500000 0.752527 Fe\n0.000000 0.000000 0.249148 Cu\n0.000000 0.000000 0.582467 Cu\n0.000000 0.000000 0.916433 Cu\n0.000000 0.500000 0.073596 O\n0.000000 0.500000 0.409362 O\n0.000000 0.500000 0.740598 O\n0.500000 0.000000 0.073596 O\n0.500000 0.000000 0.409362 O\n0.500000 0.000000 0.740598 O\n0.000000 0.500000 0.256808 O\n0.000000 0.500000 0.592983 O\n0.000000 0.500000 0.926001 O\n0.500000 0.000000 0.256808 O\n0.500000 0.000000 0.592983 O\n0.500000 0.000000 0.926001 O\n0.000000 0.500000 0.999624 O\n0.000000 0.500000 0.333337 O\n0.000000 0.500000 0.666479 O\n0.500000 0.000000 0.999624 O\n0.500000 0.000000 0.333337 O\n0.500000 0.000000 0.666479 O\n0.500000 0.500000 0.135794 O\n0.500000 0.500000 0.469308 O\n0.500000 0.500000 0.802418 O\n0.000000 0.000000 0.193956 O\n0.000000 0.000000 0.527033 O\n0.000000 0.000000 0.860003 O\n",
"nsites": 42,
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"elements": [
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],
"chemical_system": "Ce-Cu-Fe-O-Sr-Y",
"density": 5.542659611195859,
"density_atomic": 0.07363972108218786,
"volume": 570.3443655513662,
"volume_molar": 8.17784297862672,
"formula_full": "Sr6 Ce2 Y4 Fe3 Cu3 O24",
"formula_reduced": "Sr6Ce2Y4Fe3(CuO8)3",
"formula_anonymous": "A2B3C3D4E6F24",
"energy": -323.62306921000004,
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"spacegroup": 99
},
{
"id": "mp-1095893",
"created_at": "2022-09-04T14:43:08.342488Z",
"structure_string": "Ti1 Tc2 Sn1\n1.0\n-4.767045 5.537080 7.823677\n4.767045 -5.537080 7.823677\n4.767045 5.537080 -7.823677\nTi Tc Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.225902 0.225902 Tc\n0.000000 0.774098 0.774098 Tc\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.7288671804513044,
"density_atomic": 0.00484238190236991,
"volume": 826.0397632087547,
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"formula_full": "Ti1 Tc2 Sn1",
"formula_reduced": "TiTc2Sn",
"formula_anonymous": "ABC2",
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},
{
"id": "mp-768529",
"created_at": "2022-09-04T14:43:08.427540Z",
"structure_string": "Li2 Mn2 V2 P6 O24\n1.0\n8.254350 0.000000 0.000000\n-4.038608 -7.235152 0.000000\n-3.937670 2.162429 -7.604258\nLi Mn V P O\n2 2 2 6 24\ndirect\n0.055848 0.738224 0.130180 Li\n0.819225 0.061287 0.117802 Li\n0.296624 0.158155 0.436419 Mn\n0.713927 0.850696 0.571297 Mn\n0.296457 0.645123 0.945778 V\n0.683336 0.342687 0.045751 V\n0.212002 0.254998 0.748849 P\n0.501812 0.966696 0.749191 P\n0.794837 0.546654 0.752382 P\n0.204796 0.459011 0.246318 P\n0.499615 0.030572 0.255741 P\n0.776896 0.739211 0.247882 P\n0.394767 0.228435 0.892745 O\n0.005175 0.126776 0.744226 O\n0.296170 0.473609 0.814121 O\n0.355532 0.826653 0.820203 O\n0.681092 0.158774 0.904502 O\n0.749803 0.522221 0.910028 O\n0.202174 0.227744 0.574019 O\n0.616812 0.878184 0.729401 O\n0.362826 0.994522 0.582997 O\n0.007132 0.543813 0.821372 O\n0.861051 0.751186 0.743713 O\n0.617199 0.388848 0.587365 O\n0.386524 0.608677 0.416477 O\n0.130375 0.249725 0.253510 O\n0.999760 0.471655 0.180001 O\n0.643603 0.010893 0.425732 O\n0.383305 0.119247 0.275337 O\n0.794311 0.768729 0.424432 O\n0.266741 0.489317 0.098325 O\n0.317395 0.833859 0.111225 O\n0.649925 0.164779 0.184110 O\n0.696139 0.521413 0.182311 O\n0.989916 0.865473 0.253651 O\n0.615813 0.784227 0.105760 O\n",
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"elements": [
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],
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"density_atomic": 0.07927114261128627,
"volume": 454.13751857380794,
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"formula_full": "Li2 Mn2 V2 P6 O24",
"formula_reduced": "LiMnV(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -281.50324843,
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},
{
"id": "mp-770420",
"created_at": "2022-09-04T14:43:04.980553Z",
"structure_string": "Li4 Ti3 Mn3 V2 O16\n1.0\n2.989779 5.124780 0.000000\n-2.989779 5.124780 0.000000\n0.000000 0.215743 9.639576\nLi Ti Mn V O\n4 3 3 2 16\ndirect\n0.331319 0.331319 0.894883 Li\n0.002090 0.002090 0.992373 Li\n0.002594 0.002594 0.496086 Li\n0.668251 0.668251 0.396439 Li\n0.165918 0.664295 0.215496 Ti\n0.664295 0.165918 0.215496 Ti\n0.827701 0.827701 0.718128 Ti\n0.169486 0.169486 0.211104 Mn\n0.340479 0.819415 0.713111 Mn\n0.819415 0.340479 0.713111 Mn\n0.329661 0.329661 0.490685 V\n0.658786 0.658786 0.984636 V\n0.160790 0.670945 0.597355 O\n0.481260 0.481260 0.337035 O\n0.333589 0.333589 0.107890 O\n0.004035 0.004035 0.309164 O\n0.001770 0.001770 0.803277 O\n0.670945 0.160790 0.597355 O\n0.043602 0.494239 0.344790 O\n0.494239 0.043602 0.344790 O\n0.838342 0.838342 0.109579 O\n0.178063 0.178063 0.582650 O\n0.525394 0.956699 0.838398 O\n0.956699 0.525394 0.838398 O\n0.666265 0.666265 0.608422 O\n0.329180 0.822713 0.098158 O\n0.512205 0.512205 0.850905 O\n0.822713 0.329180 0.098158 O\n",
"nsites": 28,
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"elements": [
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"density_atomic": 0.09478853047998731,
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"volume_molar": 6.353237812112146,
"formula_full": "Li4 Ti3 Mn3 V2 O16",
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"energy": -230.37868238,
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"updated_at": "2021-11-28T01:36:01.233000Z",
"spacegroup": 8
},
{
"id": "mp-1304218",
"created_at": "2022-09-04T14:43:04.709111Z",
"structure_string": "Li6 Mg2 Ni6 O16\n1.0\n-4.256436 -2.430258 0.050511\n4.274966 -4.177160 4.804072\n-1.555005 5.810468 4.887539\nLi Mg Ni O\n6 2 6 16\ndirect\n0.995444 0.883569 0.619189 Li\n0.995434 0.383555 0.119192 Li\n0.502037 0.505797 0.998784 Li\n0.502015 0.005803 0.498780 Li\n0.502394 0.737554 0.768602 Li\n0.502302 0.237548 0.268576 Li\n0.498850 0.126107 0.874983 Mg\n0.498817 0.626103 0.374988 Mg\n0.998284 0.753673 0.248743 Ni\n0.998298 0.253696 0.748754 Ni\n0.499710 0.877024 0.129309 Ni\n0.499756 0.377025 0.629314 Ni\n0.997770 0.002184 0.003106 Ni\n0.997781 0.502199 0.503102 Ni\n0.207929 0.244030 0.979299 O\n0.207793 0.744006 0.479257 O\n0.773531 0.520453 0.247312 O\n0.773624 0.020419 0.747353 O\n0.257974 0.154065 0.642488 O\n0.257856 0.654048 0.142449 O\n0.741655 0.863995 0.347801 O\n0.741655 0.364005 0.847815 O\n0.759245 0.771804 0.026859 O\n0.759223 0.271815 0.526850 O\n0.253710 0.478027 0.742845 O\n0.253671 0.977977 0.242706 O\n0.262796 0.389666 0.407671 O\n0.262821 0.889674 0.907677 O\n0.734303 0.102458 0.111616 O\n0.734242 0.602574 0.611616 O\n",
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"volume": 275.5727248784455,
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"formula_full": "Li6 Mg2 Ni6 O16",
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"updated_at": "2021-11-28T01:36:13.999000Z",
"spacegroup": 1
},
{
"id": "mp-6373",
"created_at": "2022-09-04T14:43:08.429720Z",
"structure_string": "Li12 Fe8 P12 O48\n1.0\n8.748623 0.000000 0.000000\n0.000000 8.715432 0.000000\n0.000000 8.674698 12.275352\nLi Fe P O\n12 8 12 48\ndirect\n0.936618 0.345977 0.712463 Li\n0.436618 0.654023 0.787537 Li\n0.063382 0.654023 0.287537 Li\n0.563382 0.345977 0.212463 Li\n0.768488 0.616373 0.685748 Li\n0.268488 0.383627 0.814252 Li\n0.231512 0.383627 0.314252 Li\n0.731512 0.616373 0.185748 Li\n0.771265 0.961986 0.818353 Li\n0.271265 0.038014 0.681647 Li\n0.228735 0.038014 0.181647 Li\n0.728735 0.961986 0.318353 Li\n0.959785 0.364561 0.894718 Fe\n0.459785 0.635439 0.605282 Fe\n0.040215 0.635439 0.105282 Fe\n0.540215 0.364561 0.394718 Fe\n0.957176 0.134908 0.609914 Fe\n0.457176 0.865092 0.890086 Fe\n0.042824 0.865092 0.390086 Fe\n0.542824 0.134908 0.109914 Fe\n0.744565 0.542018 0.003751 P\n0.244565 0.457982 0.496249 P\n0.255435 0.457982 0.996249 P\n0.755435 0.542018 0.503751 P\n0.609398 0.253518 0.852224 P\n0.109398 0.746482 0.647776 P\n0.390602 0.746482 0.147776 P\n0.890602 0.253518 0.352224 P\n0.599387 0.960975 0.647194 P\n0.099387 0.039025 0.852806 P\n0.400613 0.039025 0.352806 P\n0.900613 0.960975 0.147194 P\n0.773947 0.340460 0.815009 O\n0.273947 0.659540 0.684991 O\n0.226053 0.659540 0.184991 O\n0.726053 0.340460 0.315009 O\n0.759515 0.989358 0.678725 O\n0.259515 0.010642 0.821275 O\n0.240485 0.010642 0.321275 O\n0.740485 0.989358 0.178725 O\n0.663215 0.562991 0.584749 O\n0.163215 0.437009 0.915251 O\n0.336785 0.437009 0.415251 O\n0.836785 0.562991 0.084749 O\n0.661027 0.731295 0.924667 O\n0.161027 0.268705 0.575333 O\n0.338973 0.268705 0.075333 O\n0.838973 0.731295 0.424667 O\n0.846133 0.506854 0.934092 O\n0.346133 0.493146 0.565908 O\n0.153867 0.493146 0.065908 O\n0.653867 0.506854 0.434092 O\n0.868898 0.379731 0.576548 O\n0.368898 0.620269 0.923452 O\n0.131102 0.620269 0.423452 O\n0.631102 0.379731 0.076548 O\n0.552423 0.123992 0.533016 O\n0.052423 0.876008 0.966984 O\n0.447577 0.876008 0.466984 O\n0.947577 0.123992 0.033016 O\n0.584595 0.181298 0.971249 O\n0.084595 0.818702 0.528751 O\n0.415405 0.818702 0.028751 O\n0.915405 0.181298 0.471249 O\n0.987761 0.590128 0.718737 O\n0.487761 0.409872 0.781263 O\n0.012239 0.409872 0.281263 O\n0.512239 0.590128 0.218737 O\n0.976827 0.065215 0.769332 O\n0.476827 0.934785 0.730668 O\n0.023173 0.934785 0.230668 O\n0.523173 0.065215 0.269332 O\n0.596214 0.769609 0.660608 O\n0.096214 0.230391 0.839392 O\n0.403786 0.230391 0.339392 O\n0.903786 0.769609 0.160608 O\n0.597022 0.092754 0.837269 O\n0.097022 0.907246 0.662731 O\n0.402978 0.907246 0.162731 O\n0.902978 0.092754 0.337269 O\n",
"nsites": 80,
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"elements": [
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],
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"volume": 935.9713934415746,
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"formula_full": "Li12 Fe8 P12 O48",
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"energy": -593.61982043,
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},
{
"id": "mp-1069054",
"created_at": "2022-09-04T14:43:04.797260Z",
"structure_string": "Fe1 N2 Cl2\n1.0\n3.498665 -3.694847 0.000000\n3.498665 3.694847 0.000000\n0.000000 0.000000 3.394190\nFe N Cl\n1 2 2\ndirect\n0.500000 0.500000 0.000000 Fe\n0.257044 0.257044 0.000000 N\n0.742956 0.742956 0.000000 N\n0.712445 0.287555 0.500000 Cl\n0.287555 0.712445 0.500000 Cl\n",
"nsites": 5,
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"elements": [
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],
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"volume": 87.75360466849706,
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"formula_full": "Fe1 N2 Cl2",
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{
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{
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"structure_string": "Li12 Cr12 P12 O48\n1.0\n6.599565 0.000000 0.000000\n0.000000 9.482679 0.000000\n0.000000 9.314412 16.433287\nLi Cr P O\n12 12 12 48\ndirect\n0.028695 0.328805 0.918513 Li\n0.982014 0.666007 0.580844 Li\n0.846473 0.999246 0.249461 Li\n0.346473 0.000754 0.250539 Li\n0.482014 0.333993 0.919156 Li\n0.528695 0.671195 0.581487 Li\n0.471305 0.328805 0.418513 Li\n0.517986 0.666007 0.080844 Li\n0.653527 0.999246 0.749461 Li\n0.153527 0.000754 0.750539 Li\n0.017986 0.333993 0.419156 Li\n0.971305 0.671195 0.081487 Li\n0.742771 0.605438 0.391315 Cr\n0.755778 0.282756 0.805514 Cr\n0.755636 0.109855 0.054033 Cr\n0.255636 0.890145 0.445967 Cr\n0.255778 0.717244 0.694486 Cr\n0.242771 0.394562 0.108685 Cr\n0.757229 0.605438 0.891315 Cr\n0.744222 0.282756 0.305514 Cr\n0.744364 0.109855 0.554033 Cr\n0.244364 0.890145 0.945967 Cr\n0.244222 0.717244 0.194486 Cr\n0.257229 0.394562 0.608685 Cr\n0.246702 0.636302 0.406973 P\n0.257399 0.312249 0.775998 P\n0.251139 0.049260 0.069267 P\n0.751139 0.950740 0.430733 P\n0.757399 0.687751 0.724002 P\n0.746702 0.363698 0.093027 P\n0.253298 0.636302 0.906973 P\n0.242601 0.312249 0.275998 P\n0.248861 0.049260 0.569267 P\n0.748861 0.950740 0.930733 P\n0.742601 0.687751 0.224002 P\n0.753298 0.363698 0.593027 P\n0.567721 0.439724 0.612198 O\n0.945144 0.432399 0.612829 O\n0.763415 0.087963 0.953043 O\n0.067653 0.269986 0.831500 O\n0.445408 0.273427 0.832018 O\n0.741050 0.788498 0.269375 O\n0.248645 0.597049 0.497474 O\n0.252867 0.960284 0.164379 O\n0.443829 0.154524 0.033278 O\n0.256872 0.492597 0.707418 O\n0.251888 0.825555 0.355367 O\n0.066845 0.165826 0.035237 O\n0.566845 0.834174 0.464763 O\n0.751888 0.174445 0.144633 O\n0.756872 0.507403 0.792582 O\n0.943829 0.845476 0.466722 O\n0.752867 0.039716 0.335621 O\n0.748645 0.402951 0.002526 O\n0.945408 0.726573 0.667982 O\n0.241050 0.211502 0.230625 O\n0.567653 0.730014 0.668500 O\n0.263415 0.912037 0.546957 O\n0.445144 0.567601 0.887171 O\n0.067721 0.560276 0.887802 O\n0.932279 0.439724 0.112198 O\n0.554856 0.432399 0.112829 O\n0.736585 0.087963 0.453043 O\n0.432347 0.269986 0.331500 O\n0.758950 0.788498 0.769375 O\n0.054592 0.273427 0.332018 O\n0.251355 0.597049 0.997474 O\n0.247133 0.960284 0.664379 O\n0.056171 0.154524 0.533278 O\n0.243128 0.492597 0.207418 O\n0.248112 0.825555 0.855367 O\n0.433155 0.165826 0.535237 O\n0.933155 0.834174 0.964763 O\n0.748112 0.174445 0.644633 O\n0.743128 0.507403 0.292582 O\n0.556171 0.845476 0.966722 O\n0.747133 0.039716 0.835621 O\n0.751355 0.402951 0.502526 O\n0.258950 0.211502 0.730625 O\n0.554592 0.726573 0.167982 O\n0.932347 0.730014 0.168500 O\n0.236585 0.912037 0.046957 O\n0.054856 0.567601 0.387171 O\n0.432279 0.560276 0.387802 O\n",
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"formula_full": "Li12 Cr12 P12 O48",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
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{
"id": "mp-762023",
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"structure_string": "Li4 Ni4 P4 O16\n1.0\n5.353871 0.000000 0.000000\n0.000000 7.940837 0.000000\n0.000000 2.013539 8.183645\nLi Ni P O\n4 4 4 16\ndirect\n0.849669 0.033889 0.070002 Li\n0.340718 0.498381 0.280403 Li\n0.150331 0.033889 0.570002 Li\n0.659282 0.498381 0.780403 Li\n0.338633 0.124825 0.204045 Ni\n0.836243 0.636682 0.388526 Ni\n0.661367 0.124825 0.704045 Ni\n0.163757 0.636682 0.888526 Ni\n0.664467 0.753715 0.012786 P\n0.833667 0.259203 0.327702 P\n0.335533 0.753715 0.512786 P\n0.166333 0.259203 0.827702 P\n0.172983 0.127937 0.997174 O\n0.394199 0.686365 0.050880 O\n0.697575 0.178077 0.200932 O\n0.112290 0.296876 0.276865 O\n0.787693 0.783858 0.170606 O\n0.693669 0.426408 0.337907 O\n0.827017 0.127937 0.497174 O\n0.195575 0.618892 0.438794 O\n0.316094 0.936089 0.397177 O\n0.605801 0.686365 0.550880 O\n0.302425 0.178077 0.700932 O\n0.887710 0.296876 0.776865 O\n0.212307 0.783858 0.670606 O\n0.306331 0.426408 0.837907 O\n0.804425 0.618892 0.938794 O\n0.683906 0.936089 0.897177 O\n",
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"formula_full": "Li4 Ni4 P4 O16",
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{
"id": "mp-1044907",
"created_at": "2022-09-04T14:43:04.862213Z",
"structure_string": "Mg6 Ti12 O24\n1.0\n2.989739 -5.178381 0.000000\n2.989739 5.178381 0.000000\n0.000000 0.000000 15.032516\nMg Ti O\n6 12 24\ndirect\n0.666667 0.333333 0.955345 Mg\n0.333333 0.666667 0.623926 Mg\n0.000000 0.000000 0.661462 Mg\n0.000000 0.000000 0.301465 Mg\n0.333333 0.666667 0.999013 Mg\n0.333333 0.666667 0.371261 Mg\n0.161132 0.322265 0.834673 Ti\n0.677735 0.838868 0.834673 Ti\n0.827685 0.655371 0.499377 Ti\n0.161132 0.838868 0.834673 Ti\n0.344629 0.172315 0.499377 Ti\n0.666667 0.333333 0.322094 Ti\n0.666667 0.333333 0.711783 Ti\n0.512104 0.024209 0.171622 Ti\n0.827685 0.172315 0.499377 Ti\n0.975791 0.487896 0.171622 Ti\n0.512104 0.487896 0.171622 Ti\n0.000000 0.000000 0.050095 Ti\n0.488629 0.977258 0.908993 O\n0.333333 0.666667 0.758386 O\n0.022742 0.511371 0.908993 O\n0.488629 0.511371 0.908993 O\n0.155320 0.310641 0.574928 O\n0.840449 0.159551 0.750282 O\n0.000000 0.000000 0.429965 O\n0.319103 0.159551 0.750282 O\n0.000000 0.000000 0.924156 O\n0.689359 0.844680 0.574928 O\n0.155320 0.844680 0.574928 O\n0.840449 0.680897 0.750282 O\n0.830838 0.661676 0.249578 O\n0.513106 0.486894 0.417309 O\n0.973789 0.486894 0.417309 O\n0.666667 0.333333 0.086137 O\n0.666667 0.333333 0.585157 O\n0.338324 0.169162 0.249578 O\n0.830838 0.169162 0.249578 O\n0.513106 0.026211 0.417309 O\n0.173894 0.826106 0.087042 O\n0.652213 0.826106 0.087042 O\n0.333333 0.666667 0.238140 O\n0.173894 0.347787 0.087042 O\n",
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}