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{
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{
"id": "mp-758412",
"created_at": "2022-09-04T14:41:01.952063Z",
"structure_string": "Li8 Mn7 Co1 P12 O48\n1.0\n8.540581 0.000000 0.000000\n0.082302 8.772988 0.000000\n0.028983 0.039154 11.920564\nLi Mn Co P O\n8 7 1 12 48\ndirect\n0.215561 0.721658 0.181394 Li\n0.214860 0.776336 0.818903 Li\n0.286013 0.223050 0.318613 Li\n0.284871 0.279704 0.681200 Li\n0.716237 0.720704 0.320361 Li\n0.715288 0.775117 0.681353 Li\n0.784509 0.223466 0.181495 Li\n0.784153 0.279225 0.816622 Li\n0.246251 0.962315 0.612898 Mn\n0.249741 0.534316 0.385556 Mn\n0.251607 0.036376 0.113430 Mn\n0.249951 0.465098 0.885382 Mn\n0.748423 0.535686 0.114908 Mn\n0.747804 0.964035 0.886794 Mn\n0.752098 0.036564 0.385766 Mn\n0.752345 0.464997 0.615527 Co\n0.033467 0.248966 0.501587 P\n0.105303 0.394376 0.146746 P\n0.105360 0.105102 0.851588 P\n0.396289 0.606068 0.644895 P\n0.394154 0.893436 0.352432 P\n0.464884 0.751978 0.999516 P\n0.535401 0.248701 0.999759 P\n0.607117 0.395819 0.355907 P\n0.605966 0.108366 0.645845 P\n0.893123 0.605781 0.853364 P\n0.894123 0.894301 0.147684 P\n0.964291 0.746388 0.501414 P\n0.059304 0.642079 0.424578 O\n0.057689 0.856008 0.576713 O\n0.075354 0.897172 0.157987 O\n0.074213 0.605691 0.842765 O\n0.143365 0.158156 0.584719 O\n0.143709 0.332158 0.419752 O\n0.155034 0.438508 0.028609 O\n0.154694 0.059736 0.971028 O\n0.159750 0.231025 0.179910 O\n0.157172 0.264094 0.817622 O\n0.177798 0.514407 0.226584 O\n0.178748 0.981222 0.772926 O\n0.320775 0.017038 0.273753 O\n0.321028 0.487993 0.725646 O\n0.340698 0.770252 0.677409 O\n0.341520 0.734260 0.319305 O\n0.345047 0.562336 0.527348 O\n0.345526 0.939005 0.472260 O\n0.357173 0.839818 0.084671 O\n0.358608 0.669284 0.917083 O\n0.423994 0.103464 0.656946 O\n0.425801 0.396338 0.342326 O\n0.441747 0.140663 0.076145 O\n0.441862 0.356470 0.924236 O\n0.557427 0.643971 0.075458 O\n0.559242 0.860262 0.923512 O\n0.576817 0.604217 0.656727 O\n0.574931 0.895873 0.342112 O\n0.642906 0.332575 0.081198 O\n0.644607 0.159924 0.915682 O\n0.654741 0.060347 0.527344 O\n0.656350 0.441442 0.472631 O\n0.659182 0.232391 0.320855 O\n0.658029 0.270354 0.677524 O\n0.677655 0.515095 0.273169 O\n0.678738 0.985823 0.726158 O\n0.821221 0.017425 0.226823 O\n0.820999 0.486110 0.773353 O\n0.842562 0.735051 0.181549 O\n0.839318 0.770285 0.820986 O\n0.845068 0.562781 0.972285 O\n0.845262 0.939792 0.028173 O\n0.855393 0.659343 0.583043 O\n0.856484 0.837117 0.418764 O\n0.924021 0.102239 0.841172 O\n0.924968 0.395230 0.158899 O\n0.943451 0.140689 0.424088 O\n0.940832 0.356552 0.577236 O\n",
"nsites": 76,
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"elements": [
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"Mn",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-Mn-O-P",
"density": 3.0465795113161285,
"density_atomic": 0.08509064922789988,
"volume": 893.1651208401028,
"volume_molar": 7.0773237889756695,
"formula_full": "Li8 Mn7 Co1 P12 O48",
"formula_reduced": "Li8Mn7Co(PO4)12",
"formula_anonymous": "AB7C8D12E48",
"energy": -573.87575306,
"energy_per_atom": -7.550996750789473,
"energy_above_hull": null,
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"energy_uncorrected": -527.58575306,
"band_gap": 0.0196,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.908000Z",
"spacegroup": 1
},
{
"id": "mp-675297",
"created_at": "2022-09-04T14:41:01.967866Z",
"structure_string": "Mn16 P16 O52\n1.0\n6.722409 0.000000 0.000000\n-1.227927 7.375507 0.000000\n-2.777219 -1.558206 20.476651\nMn P O\n16 16 52\ndirect\n0.377822 0.638840 0.454260 Mn\n0.231547 0.750390 0.701966 Mn\n0.120251 0.875710 0.955689 Mn\n0.879749 0.124290 0.044311 Mn\n0.001664 0.013704 0.204243 Mn\n0.768453 0.249610 0.298034 Mn\n0.622178 0.361160 0.545740 Mn\n0.857549 0.126721 0.451594 Mn\n0.517213 0.498344 0.798033 Mn\n0.752862 0.263390 0.704521 Mn\n0.612507 0.383440 0.951035 Mn\n0.387493 0.616560 0.048965 Mn\n0.482787 0.501656 0.201967 Mn\n0.247138 0.736610 0.295479 Mn\n0.142451 0.873279 0.548406 Mn\n0.998336 0.986296 0.795757 Mn\n0.394786 0.188320 0.067072 P\n0.288212 0.288988 0.332920 P\n0.144361 0.439364 0.568407 P\n0.855639 0.560636 0.431593 P\n0.037895 0.536826 0.833000 P\n0.711788 0.711012 0.667080 P\n0.910530 0.663132 0.084602 P\n0.605214 0.811680 0.932928 P\n0.769219 0.814381 0.318519 P\n0.479438 0.934952 0.181017 P\n0.662278 0.913639 0.583058 P\n0.337722 0.086361 0.416942 P\n0.520562 0.065048 0.818983 P\n0.230781 0.185619 0.681481 P\n0.089470 0.336868 0.915398 P\n0.962105 0.463174 0.167000 P\n0.571723 0.190088 0.026678 O\n0.280735 0.480938 0.363660 O\n0.463361 0.298840 0.290683 O\n0.566127 0.941531 0.877254 O\n0.062158 0.655589 0.468839 O\n0.138195 0.624464 0.603344 O\n0.323445 0.439997 0.529171 O\n0.433873 0.058469 0.122746 O\n0.188559 0.100924 0.027430 O\n0.969291 0.271732 0.135060 O\n0.081728 0.210176 0.290097 O\n0.187148 0.311857 0.624801 O\n0.676555 0.560003 0.470829 O\n0.861805 0.375536 0.396656 O\n0.937842 0.344411 0.531161 O\n0.918272 0.789824 0.709903 O\n0.212895 0.550220 0.790450 O\n0.030709 0.728268 0.864940 O\n0.811441 0.899076 0.972570 O\n0.905374 0.854911 0.115641 O\n0.086918 0.671342 0.043117 O\n0.685231 0.032586 0.217965 O\n0.763249 0.000177 0.352999 O\n0.947655 0.814370 0.279016 O\n0.544237 0.164518 0.459851 O\n0.536639 0.701160 0.709317 O\n0.719265 0.519062 0.636340 O\n0.655062 0.105655 0.613847 O\n0.837530 0.923189 0.540850 O\n0.830846 0.462043 0.789750 O\n0.428277 0.809912 0.973322 O\n0.613637 0.627644 0.898255 O\n0.704610 0.578367 0.043626 O\n0.812852 0.688143 0.375199 O\n0.300954 0.936570 0.220425 O\n0.485866 0.749153 0.147408 O\n0.562654 0.719522 0.281477 O\n0.344938 0.894345 0.386153 O\n0.162470 0.076811 0.459150 O\n0.455763 0.835482 0.540149 O\n0.437346 0.280478 0.718523 O\n0.514134 0.250847 0.852592 O\n0.699046 0.063430 0.779575 O\n0.295390 0.421633 0.956374 O\n0.386363 0.372356 0.101745 O\n0.169154 0.537957 0.210250 O\n0.052345 0.185630 0.720984 O\n0.236751 0.999823 0.647001 O\n0.314769 0.967414 0.782035 O\n0.913082 0.328658 0.956883 O\n0.094626 0.145089 0.884359 O\n0.787105 0.449780 0.209550 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.6090146787399733,
"density_atomic": 0.08273771949520096,
"volume": 1015.256409198857,
"volume_molar": 7.278591671056757,
"formula_full": "Mn16 P16 O52",
"formula_reduced": "Mn4P4O13",
"formula_anonymous": "A4B4C13",
"energy": -699.53485378,
"energy_per_atom": -8.327795878333333,
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"updated_at": "2021-11-28T01:35:12.955000Z",
"spacegroup": 2
},
{
"id": "mp-1048546",
"created_at": "2022-09-04T14:41:01.526241Z",
"structure_string": "V6 Se4 Cl2 O16\n1.0\n6.715102 0.000000 0.000000\n-0.083691 7.915626 0.000000\n-0.227005 -0.021647 9.923442\nV Se Cl O\n6 4 2 16\ndirect\n0.500000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.278393 0.188889 0.250793 V\n0.721607 0.811111 0.749207 V\n0.000000 0.000000 0.500000 V\n0.251152 0.354726 0.945707 Se\n0.748848 0.645274 0.054293 Se\n0.254145 0.357439 0.551829 Se\n0.745855 0.642561 0.448171 Se\n0.637216 0.129129 0.265447 Cl\n0.362784 0.870871 0.734553 Cl\n0.747001 0.973143 0.899959 O\n0.758802 0.621853 0.882373 O\n0.247601 0.381358 0.379322 O\n0.455902 0.231497 0.923058 O\n0.545057 0.770110 0.419292 O\n0.953913 0.777140 0.426971 O\n0.252999 0.026857 0.100041 O\n0.047817 0.214899 0.916484 O\n0.046087 0.222860 0.573029 O\n0.952183 0.785101 0.083516 O\n0.753824 0.973085 0.601705 O\n0.246176 0.026915 0.398295 O\n0.544098 0.768503 0.076942 O\n0.454943 0.229890 0.580708 O\n0.241198 0.378147 0.117627 O\n0.752399 0.618642 0.620678 O\n",
"nsites": 28,
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"elements": [
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"Se",
"Cl",
"O"
],
"chemical_system": "Cl-O-Se-V",
"density": 2.985614568051981,
"density_atomic": 0.053083288009665025,
"volume": 527.4729778400682,
"volume_molar": 11.344701855890186,
"formula_full": "V6 Se4 Cl2 O16",
"formula_reduced": "V3Se2ClO8",
"formula_anonymous": "AB2C3D8",
"energy": -200.08595376,
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"spacegroup": 2
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{
"id": "mp-28827",
"created_at": "2022-09-04T14:41:01.528991Z",
"structure_string": "Tb6 Mn4 C12\n1.0\n4.060321 -7.032682 0.000000\n4.060321 7.032682 0.000000\n0.000000 0.000000 4.998253\nTb Mn C\n6 4 12\ndirect\n0.620506 0.684979 0.750000 Tb\n0.935527 0.620506 0.250000 Tb\n0.684979 0.064473 0.250000 Tb\n0.315021 0.935527 0.750000 Tb\n0.064473 0.379494 0.750000 Tb\n0.379494 0.315021 0.250000 Tb\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.666667 0.333333 0.750000 Mn\n0.333333 0.666667 0.250000 Mn\n0.964037 0.772957 0.750000 C\n0.191081 0.964037 0.250000 C\n0.772957 0.808919 0.250000 C\n0.227043 0.191081 0.750000 C\n0.808919 0.035963 0.750000 C\n0.035963 0.227043 0.250000 C\n0.864300 0.578715 0.750000 C\n0.285585 0.864300 0.250000 C\n0.578715 0.714415 0.250000 C\n0.421285 0.285585 0.750000 C\n0.135700 0.421285 0.250000 C\n0.714415 0.135700 0.750000 C\n",
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"elements": [
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"volume": 285.44969312646026,
"volume_molar": 7.813719235937946,
"formula_full": "Tb6 Mn4 C12",
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"spacegroup": 176
},
{
"id": "mp-1204346",
"created_at": "2022-09-04T14:41:01.529854Z",
"structure_string": "Fe4 S4 O34\n1.0\n7.273285 0.000000 0.000000\n0.984165 8.889333 0.000000\n0.769178 4.141654 9.974964\nFe S O\n4 4 34\ndirect\n0.314823 0.569192 0.442088 Fe\n0.685177 0.430808 0.557912 Fe\n0.291640 0.305052 0.788587 Fe\n0.708360 0.694948 0.211413 Fe\n0.298948 0.872286 0.152990 S\n0.701052 0.127714 0.847010 S\n0.018747 0.395577 0.348623 S\n0.981253 0.604423 0.651377 S\n0.511416 0.854175 0.137075 O\n0.488584 0.145825 0.862925 O\n0.251903 0.047790 0.128154 O\n0.748097 0.952210 0.871846 O\n0.253404 0.783011 0.299379 O\n0.746596 0.216989 0.700621 O\n0.216713 0.810024 0.067809 O\n0.783287 0.189976 0.932191 O\n0.096773 0.659563 0.524077 O\n0.903227 0.340437 0.475923 O\n0.056665 0.432086 0.735666 O\n0.943335 0.567914 0.264334 O\n0.027355 0.286806 0.279741 O\n0.972645 0.713194 0.720259 O\n0.210281 0.415047 0.384518 O\n0.789719 0.584953 0.615482 O\n0.418808 0.429581 0.619846 O\n0.581192 0.570419 0.380154 O\n0.540381 0.220647 0.314113 O\n0.459619 0.779353 0.685887 O\n0.162203 0.204318 0.934609 O\n0.837797 0.795682 0.065391 O\n0.339575 0.490192 0.904970 O\n0.660425 0.509808 0.095030 O\n0.229486 0.497149 0.994413 O\n0.770514 0.502851 0.005587 O\n0.424358 0.824726 0.561360 O\n0.575642 0.175274 0.438640 O\n0.195150 0.969407 0.780878 O\n0.804850 0.030593 0.219122 O\n0.200157 0.112757 0.704944 O\n0.799843 0.887243 0.295056 O\n0.304608 0.946987 0.509320 O\n0.695392 0.053013 0.490680 O\n",
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"elements": [
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"S",
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"formula_full": "Fe4 S4 O34",
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"updated_at": "2021-11-28T01:35:10.664000Z",
"spacegroup": 2
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{
"id": "mp-1245489",
"created_at": "2022-09-04T14:41:01.757646Z",
"structure_string": "Mn4 Pt4 N8\n1.0\n5.166308 0.000000 0.000000\n0.000000 6.154400 0.000000\n0.000000 0.000000 5.572761\nMn Pt N\n4 4 8\ndirect\n0.577892 0.898594 0.970110 Mn\n0.422108 0.101406 0.470110 Mn\n0.922108 0.398594 0.470110 Mn\n0.077892 0.601406 0.970110 Mn\n0.620059 0.347048 0.039913 Pt\n0.379941 0.652953 0.539913 Pt\n0.879941 0.847047 0.539913 Pt\n0.120059 0.152952 0.039913 Pt\n0.577747 0.882767 0.299848 N\n0.422253 0.117233 0.799848 N\n0.922253 0.382767 0.799848 N\n0.077747 0.617233 0.299848 N\n0.578147 0.365554 0.412127 N\n0.421853 0.634446 0.912127 N\n0.921853 0.865554 0.912127 N\n0.078147 0.134446 0.412127 N\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mn-N-Pt",
"density": 10.42252204877156,
"density_atomic": 0.0902991269672059,
"volume": 177.1888670176263,
"volume_molar": 6.669101864281669,
"formula_full": "Mn4 Pt4 N8",
"formula_reduced": "MnPtN2",
"formula_anonymous": "ABC2",
"energy": -126.71681125,
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"spacegroup": 33
},
{
"id": "mp-1285981",
"created_at": "2022-09-04T14:41:01.856334Z",
"structure_string": "Li8 Ti4 Fe4 O16\n1.0\n-1.740164 4.242548 2.587788\n-0.010678 -3.124275 5.100695\n8.683291 2.550543 5.032634\nLi Ti Fe O\n8 4 4 16\ndirect\n0.500095 0.750023 0.499948 Li\n0.499998 0.249965 0.500047 Li\n0.000946 0.503969 0.993265 Li\n0.999030 0.996027 0.006750 Li\n0.500017 0.250050 0.999993 Li\n0.500033 0.749982 0.000000 Li\n0.999995 0.999597 0.500007 Li\n0.999993 0.500369 0.500001 Li\n0.229353 0.378585 0.242914 Ti\n0.270342 0.871492 0.256477 Ti\n0.770619 0.121383 0.757133 Ti\n0.729650 0.628507 0.743486 Ti\n0.250230 0.875484 0.749895 Fe\n0.749811 0.624498 0.250098 Fe\n0.250084 0.374736 0.749897 Fe\n0.749900 0.125325 0.250075 Fe\n0.412695 0.566070 0.869616 O\n0.401020 0.073372 0.855369 O\n0.912692 0.316720 0.368286 O\n0.900069 0.822719 0.356494 O\n0.087324 0.183329 0.631736 O\n0.099861 0.677342 0.643502 O\n0.587279 0.933864 0.130378 O\n0.599009 0.426599 0.144637 O\n0.357744 0.060438 0.367402 O\n0.358028 0.572717 0.366871 O\n0.858513 0.821227 0.867072 O\n0.858096 0.312101 0.867449 O\n0.141486 0.678745 0.132924 O\n0.141889 0.187927 0.132543 O\n0.642241 0.439531 0.632596 O\n0.641958 0.927306 0.633139 O\n",
"nsites": 32,
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