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{
"id": "mp-759941",
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"structure_string": "Li3 V3 Cr3 P12 O42\n1.0\n7.169998 0.000000 0.000000\n-0.010426 8.068042 0.000000\n-1.701460 -0.032199 13.524657\nLi V Cr P O\n3 3 3 12 42\ndirect\n0.158054 0.135778 0.833003 Li\n0.173173 0.637361 0.500323 Li\n0.837862 0.638358 0.166807 Li\n0.114445 0.504482 0.837470 V\n0.774780 0.492085 0.504561 V\n0.443576 0.492783 0.170007 V\n0.557362 0.993599 0.828945 Cr\n0.220785 0.002633 0.494608 Cr\n0.885684 0.002058 0.163089 Cr\n0.867975 0.217966 0.957012 P\n0.479537 0.322069 0.957499 P\n0.795259 0.717332 0.710129 P\n0.183146 0.819522 0.706009 P\n0.537749 0.216236 0.623789 P\n0.150495 0.317373 0.625576 P\n0.853204 0.822705 0.374492 P\n0.465874 0.716808 0.376338 P\n0.816131 0.318333 0.292285 P\n0.204518 0.217562 0.289789 P\n0.521410 0.823523 0.040071 P\n0.133616 0.718523 0.044860 P\n0.696723 0.352352 0.946641 O\n0.812629 0.065158 0.893644 O\n0.537910 0.819560 0.930690 O\n0.422788 0.151888 0.914211 O\n0.370085 0.461646 0.901033 O\n0.867470 0.565308 0.772478 O\n0.084219 0.668833 0.935309 O\n0.964068 0.852275 0.716240 O\n0.027741 0.312212 0.914360 O\n0.633301 0.808999 0.743933 O\n0.589140 0.175524 0.732302 O\n0.283621 0.958798 0.767108 O\n0.232022 0.647657 0.750948 O\n0.129115 0.325253 0.737374 O\n0.752094 0.661871 0.601206 O\n0.696101 0.317237 0.585964 O\n0.366563 0.354165 0.614760 O\n0.474079 0.066879 0.560362 O\n0.207560 0.817587 0.596698 O\n0.957163 0.961525 0.430974 O\n0.905083 0.651680 0.422555 O\n0.097427 0.147320 0.585285 O\n0.045553 0.459605 0.566904 O\n0.792867 0.334443 0.402987 O\n0.526590 0.563868 0.440537 O\n0.632005 0.850441 0.384408 O\n0.299860 0.801904 0.413966 O\n0.258068 0.180023 0.398506 O\n0.871089 0.815622 0.263827 O\n0.763198 0.148118 0.253059 O\n0.711882 0.459690 0.231869 O\n0.419656 0.663861 0.267411 O\n0.361914 0.318740 0.251347 O\n0.967377 0.802644 0.082698 O\n0.032618 0.355032 0.281845 O\n0.922305 0.181217 0.065546 O\n0.140678 0.067354 0.227236 O\n0.623769 0.961034 0.099609 O\n0.571563 0.651923 0.088718 O\n0.461344 0.331984 0.069051 O\n0.194040 0.563518 0.107092 O\n0.299161 0.851525 0.052183 O\n",
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"density_atomic": 0.08052432719131786,
"volume": 782.3722618671276,
"volume_molar": 7.478660139180036,
"formula_full": "Li3 V3 Cr3 P12 O42",
"formula_reduced": "LiVCr(P2O7)2",
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"updated_at": "2021-11-28T01:37:23.480000Z",
"spacegroup": 1
},
{
"id": "mp-1221773",
"created_at": "2022-09-04T14:46:05.769254Z",
"structure_string": "Mn1 Fe2 O3\n1.0\n-1.605846 2.138600 4.779354\n1.605846 -2.138600 4.779354\n1.605846 2.138600 -4.779354\nMn Fe O\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.666027 0.666027 0.000000 Fe\n0.333973 0.333973 0.000000 Fe\n0.500000 0.000000 0.500000 O\n0.169166 0.669166 0.500000 O\n0.830834 0.330834 0.500000 O\n",
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"volume": 65.65422019340353,
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"formula_full": "Mn1 Fe2 O3",
"formula_reduced": "MnFe2O3",
"formula_anonymous": "AB2C3",
"energy": -48.95182835999999,
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"updated_at": "2021-11-28T01:37:23.627000Z",
"spacegroup": 71
},
{
"id": "mp-1210534",
"created_at": "2022-09-04T14:46:05.771934Z",
"structure_string": "Na4 Ag4 Te20 O56\n1.0\n25.044227 0.000000 0.000000\n0.000000 6.774798 0.000000\n0.000000 2.710060 6.944040\nNa Ag Te O\n4 4 20 56\ndirect\n0.373397 0.949645 0.763875 Na\n0.626603 0.050355 0.236125 Na\n0.873397 0.050355 0.736125 Na\n0.126603 0.949645 0.263875 Na\n0.065716 0.478823 0.650738 Ag\n0.934284 0.521177 0.349262 Ag\n0.565716 0.521177 0.849262 Ag\n0.434284 0.478823 0.150738 Ag\n0.125338 0.931914 0.772027 Te\n0.874662 0.068086 0.227973 Te\n0.625338 0.068086 0.727973 Te\n0.374662 0.931914 0.272027 Te\n0.311874 0.398864 0.893778 Te\n0.688126 0.601136 0.106222 Te\n0.811874 0.601136 0.606222 Te\n0.188126 0.398864 0.393778 Te\n0.250725 0.867343 0.550804 Te\n0.749275 0.132657 0.449196 Te\n0.750725 0.132657 0.949196 Te\n0.249275 0.867343 0.050804 Te\n0.428698 0.470957 0.670619 Te\n0.571302 0.529043 0.329381 Te\n0.928698 0.529043 0.829381 Te\n0.071302 0.470957 0.170619 Te\n0.500000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.104759 0.640961 0.908529 O\n0.895241 0.359039 0.091471 O\n0.604759 0.359039 0.591471 O\n0.395241 0.640961 0.408529 O\n0.262575 0.569187 0.636833 O\n0.737425 0.430813 0.363167 O\n0.762575 0.430813 0.863167 O\n0.237425 0.569187 0.136833 O\n0.981591 0.707253 0.561558 O\n0.018409 0.292747 0.438442 O\n0.481591 0.292747 0.938442 O\n0.518409 0.707253 0.061558 O\n0.276669 0.869122 0.801934 O\n0.723331 0.130878 0.198066 O\n0.776669 0.130878 0.698066 O\n0.223331 0.869122 0.301934 O\n0.173911 0.921704 0.982836 O\n0.826089 0.078296 0.017164 O\n0.673911 0.078296 0.517164 O\n0.326089 0.921704 0.482836 O\n0.973353 0.973231 0.760347 O\n0.026647 0.026769 0.239653 O\n0.473353 0.026769 0.739653 O\n0.526647 0.973231 0.260347 O\n0.142602 0.224339 0.638070 O\n0.857398 0.775661 0.361930 O\n0.642602 0.775661 0.861930 O\n0.357398 0.224339 0.138070 O\n0.756720 0.824958 0.541274 O\n0.243280 0.175042 0.458726 O\n0.256720 0.175042 0.958726 O\n0.743280 0.824958 0.041274 O\n0.924930 0.956751 0.080811 O\n0.075070 0.043249 0.919189 O\n0.424930 0.043249 0.419189 O\n0.575070 0.956751 0.580811 O\n0.493108 0.692607 0.606168 O\n0.506892 0.307393 0.393832 O\n0.993108 0.307393 0.893832 O\n0.006892 0.692607 0.106168 O\n0.854660 0.709958 0.762741 O\n0.145340 0.290042 0.237259 O\n0.354660 0.290042 0.737259 O\n0.645340 0.709958 0.262741 O\n0.175342 0.822030 0.626221 O\n0.824658 0.177970 0.373779 O\n0.675342 0.177970 0.873779 O\n0.324658 0.822030 0.126221 O\n0.075084 0.919130 0.571700 O\n0.924916 0.080870 0.428300 O\n0.575084 0.080870 0.928300 O\n0.424916 0.919130 0.071700 O\n0.394717 0.604222 0.822701 O\n0.605283 0.395778 0.177299 O\n0.894717 0.395778 0.677299 O\n0.105283 0.604222 0.322701 O\n",
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"elements": [
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"Ag",
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"O"
],
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"volume": 1178.1923432976773,
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"formula_full": "Na4 Ag4 Te20 O56",
"formula_reduced": "NaAgTe5O14",
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{
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"created_at": "2022-09-04T14:46:05.778582Z",
"structure_string": "Cr8 Cu4 S16\n1.0\n11.309593 0.000000 0.000000\n0.000000 3.408284 0.000000\n0.000000 0.000000 11.801324\nCr Cu S\n8 4 16\ndirect\n0.109717 0.250000 0.079919 Cr\n0.890283 0.750000 0.920081 Cr\n0.390283 0.750000 0.579919 Cr\n0.609717 0.250000 0.420081 Cr\n0.144084 0.250000 0.705907 Cr\n0.855916 0.750000 0.294093 Cr\n0.355916 0.750000 0.205907 Cr\n0.644084 0.250000 0.794093 Cr\n0.124769 0.750000 0.423336 Cu\n0.875231 0.250000 0.576664 Cu\n0.375231 0.250000 0.923336 Cu\n0.624769 0.750000 0.076664 Cu\n0.032946 0.750000 0.613778 S\n0.967054 0.250000 0.386222 S\n0.467054 0.250000 0.113778 S\n0.532946 0.750000 0.886222 S\n0.031750 0.250000 0.881771 S\n0.968250 0.750000 0.118229 S\n0.468250 0.750000 0.381771 S\n0.531750 0.250000 0.618229 S\n0.214222 0.250000 0.253508 S\n0.785778 0.750000 0.746492 S\n0.285778 0.750000 0.753508 S\n0.714222 0.250000 0.246492 S\n0.247632 0.750000 0.029880 S\n0.752368 0.250000 0.970120 S\n0.252368 0.250000 0.529880 S\n0.747632 0.750000 0.470120 S\n",
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"formula_full": "Cr8 Cu4 S16",
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"spacegroup": 62
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{
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"structure_string": "C4 I4 Cl4 F16\n1.0\n3.664483 -3.739517 0.000000\n3.664483 3.739517 0.000000\n0.000000 0.000000 20.698823\nC I Cl F\n4 4 4 16\ndirect\n0.281945 0.718055 0.420693 C\n0.781945 0.218055 0.079307 C\n0.718055 0.281945 0.579307 C\n0.218055 0.781945 0.920693 C\n0.655684 0.344316 0.685675 I\n0.844316 0.155684 0.185675 I\n0.344316 0.655684 0.314325 I\n0.155684 0.844316 0.814325 I\n0.156408 0.843592 0.149206 Cl\n0.656408 0.343592 0.350794 Cl\n0.343592 0.656408 0.649206 Cl\n0.843592 0.156408 0.850794 Cl\n0.394792 0.605208 0.929410 F\n0.894792 0.105208 0.570590 F\n0.605208 0.394792 0.070590 F\n0.105208 0.894792 0.429410 F\n0.204424 0.496630 0.447618 F\n0.295576 0.003370 0.947618 F\n0.003370 0.295576 0.052382 F\n0.496630 0.204424 0.552382 F\n0.996630 0.704424 0.947618 F\n0.928926 0.071074 0.697598 F\n0.503370 0.795576 0.447618 F\n0.571074 0.428926 0.197598 F\n0.071074 0.928926 0.302402 F\n0.795576 0.503370 0.552382 F\n0.428926 0.571074 0.802402 F\n0.704424 0.996630 0.052382 F\n",
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{
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"structure_string": "Rb2 Cu4 H5 S4 O20\n1.0\n9.564885 -0.122317 6.247131\n4.163950 4.960820 0.614627\n-1.171300 0.252387 7.899989\nRb Cu H S O\n2 4 5 4 20\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.500000 Rb\n0.255180 0.995934 0.998548 Cu\n0.251375 0.495946 0.996677 Cu\n0.744820 0.004066 0.001452 Cu\n0.748625 0.504054 0.003323 Cu\n0.199163 0.300715 0.813428 H\n0.293769 0.701621 0.203391 H\n0.500000 0.500000 0.000000 H\n0.706231 0.298379 0.796609 H\n0.800837 0.699285 0.186572 H\n0.424996 0.072468 0.285398 S\n0.070887 0.930346 0.719345 S\n0.929113 0.069654 0.280655 S\n0.575004 0.927532 0.714602 S\n0.037946 0.151360 0.222996 O\n0.037450 0.771905 0.224408 O\n0.327324 0.174198 0.185808 O\n0.321284 0.174056 0.495383 O\n0.168057 0.328640 0.950910 O\n0.349065 0.650266 0.060924 O\n0.175754 0.827672 0.508646 O\n0.531995 0.159082 0.227605 O\n0.171171 0.826033 0.816484 O\n0.466754 0.225550 0.771922 O\n0.533246 0.774450 0.228078 O\n0.828829 0.173967 0.183516 O\n0.468005 0.840918 0.772395 O\n0.824246 0.172328 0.491354 O\n0.650935 0.349734 0.939076 O\n0.831943 0.671360 0.049090 O\n0.678716 0.825944 0.504617 O\n0.672676 0.825802 0.814192 O\n0.962550 0.228095 0.775592 O\n0.962055 0.848640 0.777004 O\n",
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{
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"structure_string": "Na4 Ti2 Ni2 O8\n1.0\n-2.931601 0.000072 0.812510\n-1.343059 -2.599066 -4.846206\n1.791653 -7.808376 6.464462\nNa Ti Ni O\n4 2 2 8\ndirect\n0.000000 0.999997 0.999992 Na\n0.000000 0.500003 0.500008 Na\n0.500000 0.250000 0.250000 Na\n0.500000 0.750000 0.750000 Na\n0.500000 0.499999 0.999995 Ti\n0.500000 0.000001 0.500005 Ti\n0.000000 0.250000 0.750000 Ni\n0.000000 0.750000 0.250000 Ni\n0.500006 0.821225 0.123282 O\n0.500006 0.321207 0.623284 O\n0.499994 0.678775 0.376718 O\n0.499994 0.178793 0.876716 O\n0.999998 0.095055 0.391227 O\n0.999999 0.595058 0.891219 O\n0.000002 0.404945 0.108773 O\n0.000001 0.904942 0.608781 O\n",
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{
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"structure_string": "Mn1 Al1 Pd2\n1.0\n2.935162 0.000000 0.000000\n0.000000 2.935162 0.000000\n0.000000 0.000000 6.900414\nMn Al Pd\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.233911 Pd\n0.500000 0.500000 0.766089 Pd\n",
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