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{
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"results": [
{
"id": "mp-1046251",
"created_at": "2022-09-04T14:40:11.442378Z",
"structure_string": "Ta4 Zn4 W2 O16\n1.0\n5.344397 0.000000 0.000000\n-0.124094 5.982040 0.000000\n-0.131188 -2.664949 9.907205\nTa Zn W O\n4 4 2 16\ndirect\n0.264773 0.040204 0.761920 Ta\n0.199953 0.242671 0.241761 Ta\n0.758151 0.985877 0.228410 Ta\n0.762311 0.728669 0.762689 Ta\n0.222099 0.853244 0.419591 Zn\n0.259604 0.444588 0.563946 Zn\n0.766655 0.136445 0.550386 Zn\n0.709060 0.566729 0.422750 Zn\n0.267296 0.642073 0.000514 W\n0.758027 0.345255 0.003203 W\n0.938448 0.045112 0.860150 O\n0.566141 0.175923 0.138272 O\n0.087177 0.919356 0.129724 O\n0.438788 0.815296 0.858418 O\n0.413945 0.310532 0.881185 O\n0.105109 0.426208 0.119958 O\n0.610856 0.673674 0.114249 O\n0.911997 0.565792 0.880182 O\n0.573974 0.941118 0.652357 O\n0.912574 0.290200 0.376779 O\n0.633364 0.462709 0.620329 O\n0.853388 0.850717 0.390426 O\n0.345973 0.541001 0.394463 O\n0.136939 0.169356 0.617972 O\n0.072627 0.730615 0.654699 O\n0.421134 0.072791 0.352936 O\n",
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"volume": 316.7372733435302,
"volume_molar": 7.336294015435903,
"formula_full": "Ta4 Zn4 W2 O16",
"formula_reduced": "Ta2Zn2WO8",
"formula_anonymous": "AB2C2D8",
"energy": -220.62726294000004,
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"spacegroup": 1
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{
"id": "mp-779420",
"created_at": "2022-09-04T14:40:11.574653Z",
"structure_string": "Dy8 P16 O52\n1.0\n9.718259 0.000000 0.000000\n0.000000 8.853840 0.000000\n0.000000 3.851503 13.596592\nDy P O\n8 16 52\ndirect\n0.999267 0.716417 0.993206 Dy\n0.994349 0.785789 0.512497 Dy\n0.500733 0.716417 0.493206 Dy\n0.505651 0.785789 0.012497 Dy\n0.494349 0.214211 0.987503 Dy\n0.499267 0.283583 0.506794 Dy\n0.005651 0.214211 0.487503 Dy\n0.000733 0.283583 0.006794 Dy\n0.721172 0.970994 0.594999 P\n0.755064 0.890132 0.813018 P\n0.266601 0.765756 0.686683 P\n0.778828 0.970994 0.094999 P\n0.744936 0.890132 0.313018 P\n0.279829 0.542235 0.902831 P\n0.233399 0.765756 0.186683 P\n0.779829 0.457765 0.597169 P\n0.220171 0.542235 0.402831 P\n0.766601 0.234244 0.813317 P\n0.720171 0.457765 0.097169 P\n0.255064 0.109868 0.686982 P\n0.221172 0.029006 0.905001 P\n0.733399 0.234244 0.313317 P\n0.244936 0.109868 0.186982 P\n0.278828 0.029006 0.405001 P\n0.305350 0.928772 0.710910 O\n0.154287 0.874606 0.904543 O\n0.873265 0.988404 0.560243 O\n0.624340 0.864482 0.871769 O\n0.724524 0.864210 0.707954 O\n0.639685 0.877873 0.538713 O\n0.874213 0.784641 0.855707 O\n0.194650 0.928772 0.210910 O\n0.345713 0.874606 0.404543 O\n0.626735 0.988404 0.060243 O\n0.367205 0.634192 0.956900 O\n0.123724 0.773757 0.644503 O\n0.875660 0.864482 0.371769 O\n0.775476 0.864210 0.207954 O\n0.380989 0.725850 0.626126 O\n0.267262 0.640180 0.789607 O\n0.860315 0.877873 0.038713 O\n0.845522 0.613008 0.597801 O\n0.128629 0.520104 0.942106 O\n0.625787 0.784641 0.355707 O\n0.132795 0.634192 0.456900 O\n0.376276 0.773757 0.144503 O\n0.119011 0.725850 0.126126 O\n0.232738 0.640180 0.289607 O\n0.628629 0.479896 0.557894 O\n0.345522 0.386992 0.902199 O\n0.654478 0.613008 0.097801 O\n0.371371 0.520104 0.442106 O\n0.767262 0.359820 0.710393 O\n0.880989 0.274150 0.873874 O\n0.623724 0.226243 0.855497 O\n0.867205 0.365808 0.543100 O\n0.374213 0.215359 0.644293 O\n0.871371 0.479896 0.057894 O\n0.154478 0.386992 0.402199 O\n0.139685 0.122127 0.961287 O\n0.732738 0.359820 0.210393 O\n0.619011 0.274150 0.373874 O\n0.224524 0.135790 0.792046 O\n0.124340 0.135518 0.628231 O\n0.876276 0.226243 0.355497 O\n0.632795 0.365808 0.043100 O\n0.373265 0.011596 0.939757 O\n0.654287 0.125394 0.595457 O\n0.805350 0.071228 0.789090 O\n0.125787 0.215359 0.144293 O\n0.360315 0.122127 0.461287 O\n0.275476 0.135790 0.292046 O\n0.375660 0.135518 0.128231 O\n0.126735 0.011596 0.439757 O\n0.845713 0.125394 0.095457 O\n0.694650 0.071228 0.289090 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
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"P",
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],
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"density": 3.729492306301746,
"density_atomic": 0.0649625984447952,
"volume": 1169.9039419518342,
"volume_molar": 9.270166071201071,
"formula_full": "Dy8 P16 O52",
"formula_reduced": "Dy2P4O13",
"formula_anonymous": "A2B4C13",
"energy": -619.95850614,
"energy_per_atom": -8.157348765,
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"energy_uncorrected": -584.23450614,
"band_gap": 5.5082,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.689000Z",
"spacegroup": 14
},
{
"id": "mp-1178294",
"created_at": "2022-09-04T14:40:11.616070Z",
"structure_string": "Fe10 O16 F4\n1.0\n4.640494 0.000000 0.000000\n0.029853 5.537096 0.000000\n0.035054 2.698453 12.670476\nFe O F\n10 16 4\ndirect\n0.516482 0.112969 0.595145 Fe\n0.500000 0.500000 0.000000 Fe\n0.478612 0.307179 0.791040 Fe\n0.521388 0.692821 0.208960 Fe\n0.483518 0.887031 0.404855 Fe\n0.000000 0.000000 0.000000 Fe\n0.016911 0.409781 0.399686 Fe\n0.986654 0.796292 0.805492 Fe\n0.013346 0.203708 0.194508 Fe\n0.983089 0.590219 0.600314 Fe\n0.187524 0.051543 0.864467 O\n0.189680 0.656839 0.466822 O\n0.192428 0.452768 0.261587 O\n0.201714 0.252713 0.055330 O\n0.300348 0.355064 0.654224 O\n0.309444 0.952478 0.266166 O\n0.310205 0.153094 0.460685 O\n0.307659 0.556542 0.861185 O\n0.699652 0.644936 0.345776 O\n0.690556 0.047522 0.733834 O\n0.689795 0.846906 0.539315 O\n0.692341 0.443458 0.138815 O\n0.807572 0.547232 0.738413 O\n0.810320 0.343161 0.533178 O\n0.812476 0.948457 0.135533 O\n0.798286 0.747287 0.944670 O\n0.196113 0.858654 0.660300 F\n0.303874 0.755045 0.065510 F\n0.696126 0.244955 0.934490 F\n0.803887 0.141346 0.339700 F\n",
"nsites": 30,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.54162883929932,
"density_atomic": 0.09214718137299219,
"volume": 325.5661166516465,
"volume_molar": 6.5353499372093165,
"formula_full": "Fe10 O16 F4",
"formula_reduced": "Fe5(O4F)2",
"formula_anonymous": "A2B5C8",
"energy": -218.42416408,
"energy_per_atom": -7.280805469333333,
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"updated_at": "2021-11-28T01:34:50.122000Z",
"spacegroup": 2
},
{
"id": "mp-1175667",
"created_at": "2022-09-04T14:40:11.617160Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.740461 5.210635 0.000000\n-5.740461 5.210635 0.000000\n0.000000 1.976782 4.820291\nLi Mn Co O\n9 2 5 16\ndirect\n0.378692 0.125059 0.003700 Li\n0.874941 0.621308 0.996300 Li\n0.493789 0.994008 0.505634 Li\n0.005992 0.506211 0.494366 Li\n0.619301 0.873099 0.004155 Li\n0.126901 0.380699 0.995845 Li\n0.750255 0.747952 0.502315 Li\n0.252048 0.249745 0.497685 Li\n0.249781 0.750219 0.000000 Li\n0.002255 0.997745 0.000000 Mn\n0.124648 0.875352 0.500000 Mn\n0.495434 0.504566 0.000000 Co\n0.625666 0.374334 0.500000 Co\n0.751877 0.248123 0.000000 Co\n0.374466 0.625534 0.500000 Co\n0.874904 0.125096 0.500000 Co\n0.228810 0.988660 0.737387 O\n0.732365 0.490680 0.778304 O\n0.363187 0.871338 0.277895 O\n0.861250 0.360406 0.271391 O\n0.497551 0.726053 0.761940 O\n0.991423 0.243058 0.767997 O\n0.618143 0.608276 0.266298 O\n0.112595 0.117804 0.274707 O\n0.509320 0.267635 0.221696 O\n0.011340 0.771190 0.262613 O\n0.639594 0.138750 0.728609 O\n0.128662 0.636813 0.722105 O\n0.756942 0.008577 0.232003 O\n0.273947 0.502449 0.238060 O\n0.882196 0.887405 0.725293 O\n0.391724 0.381857 0.733702 O\n",
"nsites": 32,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.163394831461275,
"density_atomic": 0.11097094957363413,
"volume": 288.363757568521,
"volume_molar": 5.426772306750465,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.34480135,
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"updated_at": "2021-11-28T01:34:56.214000Z",
"spacegroup": 5
},
{
"id": "mp-1389718",
"created_at": "2022-09-04T14:40:11.628119Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n0.000000 5.341978 5.341978\n5.341978 0.000000 5.341978\n5.341978 5.341978 0.000000\nCa Mn S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Ca\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.856561 0.856561 0.856561 S\n0.819683 0.393439 0.393439 S\n0.393439 0.393439 0.819683 S\n0.393439 0.819683 0.393439 S\n0.856561 0.856561 0.430317 S\n0.856561 0.430317 0.856561 S\n0.393439 0.393439 0.393439 S\n0.430317 0.856561 0.856561 S\n",
"nsites": 14,
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],
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"density": 3.0305533441408015,
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"volume": 304.88515651226516,
"volume_molar": 13.114723772510652,
"formula_full": "Ca2 Mn4 S8",
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"energy": -89.6253187,
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"updated_at": "2021-11-28T01:34:47.495000Z",
"spacegroup": 227
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{
"id": "mp-760196",
"created_at": "2022-09-04T14:40:11.631236Z",
"structure_string": "Cr8 O8 F32\n1.0\n16.888480 0.000000 0.000000\n0.000000 5.548289 0.000000\n0.000000 0.121184 8.062142\nCr O F\n8 8 32\ndirect\n0.141837 0.731487 0.990895 Cr\n0.611114 0.749076 0.907570 Cr\n0.358163 0.731487 0.490895 Cr\n0.888886 0.749076 0.407570 Cr\n0.111114 0.250924 0.592430 Cr\n0.641837 0.268513 0.509105 Cr\n0.388886 0.250924 0.092430 Cr\n0.858163 0.268513 0.009105 Cr\n0.920769 0.901460 0.554751 O\n0.579231 0.901460 0.054751 O\n0.363588 0.564356 0.648415 O\n0.136412 0.564356 0.148415 O\n0.863588 0.435644 0.851585 O\n0.636412 0.435644 0.351585 O\n0.420769 0.098540 0.945249 O\n0.079231 0.098540 0.445249 O\n0.650526 0.974709 0.771296 F\n0.849474 0.974709 0.271296 F\n0.871691 0.980984 0.926036 F\n0.628309 0.980984 0.426036 F\n0.242646 0.802539 0.970414 F\n0.257354 0.802539 0.470414 F\n0.044574 0.745826 0.915401 F\n0.530283 0.735823 0.770678 F\n0.455426 0.745826 0.415401 F\n0.969717 0.735823 0.270678 F\n0.709804 0.689524 0.961588 F\n0.790196 0.689524 0.461588 F\n0.088501 0.547214 0.528013 F\n0.411499 0.547214 0.028013 F\n0.160289 0.517980 0.831206 F\n0.660289 0.482020 0.668794 F\n0.339711 0.517980 0.331206 F\n0.839711 0.482020 0.168794 F\n0.588501 0.452786 0.971987 F\n0.911499 0.452786 0.471987 F\n0.209804 0.310476 0.538412 F\n0.290196 0.310476 0.038412 F\n0.030283 0.264177 0.729322 F\n0.544574 0.254174 0.584599 F\n0.469717 0.264177 0.229322 F\n0.955426 0.254174 0.084599 F\n0.742646 0.197461 0.529586 F\n0.757354 0.197461 0.029586 F\n0.371691 0.019016 0.573964 F\n0.128309 0.019016 0.073964 F\n0.150526 0.025291 0.728704 F\n0.349474 0.025291 0.228704 F\n",
"nsites": 48,
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"elements": [
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"F"
],
"chemical_system": "Cr-F-O",
"density": 2.5320289015841753,
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"volume": 755.4401825978538,
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"formula_full": "Cr8 O8 F32",
"formula_reduced": "CrOF4",
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"energy": -277.08649658,
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{
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