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{
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"results": [
{
"id": "mp-1210532",
"created_at": "2022-09-04T14:39:13.094206Z",
"structure_string": "Lu10 Bi2 Pd4\n1.0\n-3.804237 3.804237 6.866543\n3.804237 -3.804237 6.866543\n3.804237 3.804237 -6.866543\nLu Bi Pd\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.795175 0.295175 0.811919 Lu\n0.204825 0.704825 0.188081 Lu\n0.483257 0.983257 0.188081 Lu\n0.295175 0.483257 0.500000 Lu\n0.016743 0.204825 0.500000 Lu\n0.516743 0.016743 0.811919 Lu\n0.704825 0.516743 0.500000 Lu\n0.983257 0.795175 0.500000 Lu\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.137986 0.637986 0.775972 Pd\n0.862014 0.362014 0.224028 Pd\n0.637986 0.862014 0.500000 Pd\n0.362014 0.137986 0.500000 Pd\n",
"nsites": 16,
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"elements": [
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"volume": 397.49646045516795,
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"formula_full": "Lu10 Bi2 Pd4",
"formula_reduced": "Lu5BiPd2",
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"updated_at": "2021-11-28T01:34:40.536000Z",
"spacegroup": 140
},
{
"id": "mp-553991",
"created_at": "2022-09-04T14:39:13.124257Z",
"structure_string": "Ti1 Ga4 O8\n1.0\n1.528410 6.220307 0.000000\n-1.528410 6.220307 0.000000\n0.000000 5.430501 7.924802\nTi Ga O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ti\n0.464285 0.464285 0.712020 Ga\n0.240649 0.240649 0.362582 Ga\n0.759351 0.759351 0.637418 Ga\n0.535715 0.535715 0.287980 Ga\n0.107734 0.107734 0.309723 O\n0.445263 0.445263 0.918859 O\n0.554737 0.554737 0.081141 O\n0.166698 0.166698 0.781743 O\n0.892266 0.892266 0.690277 O\n0.354483 0.354483 0.459252 O\n0.645517 0.645517 0.540748 O\n0.833302 0.833302 0.218257 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ti",
"Ga",
"O"
],
"chemical_system": "Ga-O-Ti",
"density": 5.011361246992628,
"density_atomic": 0.08627267145797969,
"volume": 150.68502899358845,
"volume_molar": 6.980357346339005,
"formula_full": "Ti1 Ga4 O8",
"formula_reduced": "Ti(GaO2)4",
"formula_anonymous": "AB4C8",
"energy": -92.75259724,
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"updated_at": "2021-11-28T01:34:41.572000Z",
"spacegroup": 12
},
{
"id": "mp-759878",
"created_at": "2022-09-04T14:39:13.134074Z",
"structure_string": "Rb2 Mg2 H24 Cl6 O12\n1.0\n6.620726 0.000000 0.000000\n0.242608 6.727147 0.000000\n0.448975 0.097412 13.515200\nRb Mg H Cl O\n2 2 24 6 12\ndirect\n0.984473 0.021214 0.990926 Rb\n0.009588 0.009140 0.496675 Rb\n0.498895 0.524352 0.754846 Mg\n0.502934 0.517480 0.243989 Mg\n0.566865 0.860773 0.139182 H\n0.289938 0.873746 0.720147 H\n0.455855 0.870228 0.633517 H\n0.731037 0.858781 0.221348 H\n0.464883 0.748869 0.417554 H\n0.175185 0.749967 0.198477 H\n0.835820 0.750355 0.774164 H\n0.433827 0.714066 0.929552 H\n0.312962 0.571810 0.424289 H\n0.843537 0.575995 0.854233 H\n0.088987 0.544622 0.222329 H\n0.253998 0.564035 0.927111 H\n0.700661 0.454930 0.063863 H\n0.742745 0.479489 0.579911 H\n0.844641 0.459863 0.358934 H\n0.163484 0.466079 0.646913 H\n0.124621 0.338700 0.742831 H\n0.855272 0.300087 0.273263 H\n0.530607 0.294526 0.070025 H\n0.598654 0.299014 0.591339 H\n0.708948 0.166057 0.781704 H\n0.440912 0.170090 0.349199 H\n0.531428 0.163717 0.862931 H\n0.275432 0.173518 0.267034 H\n0.476388 0.004833 0.004602 Cl\n0.972859 0.506961 0.987065 Cl\n0.014931 0.514060 0.493800 Cl\n0.516227 0.026393 0.491312 Cl\n0.992063 0.019186 0.742921 Cl\n0.999544 0.024857 0.239618 Cl\n0.607131 0.793962 0.201232 O\n0.417402 0.805868 0.696669 O\n0.431465 0.621770 0.386934 O\n0.773127 0.625390 0.794279 O\n0.212387 0.607288 0.196857 O\n0.382422 0.601248 0.893090 O\n0.801985 0.435873 0.290769 O\n0.622793 0.431956 0.617161 O\n0.583294 0.409525 0.104481 O\n0.213405 0.438861 0.713221 O\n0.390456 0.246416 0.292094 O\n0.584787 0.239308 0.805907 O\n",
"nsites": 46,
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"elements": [
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"Mg",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mg-O-Rb",
"density": 1.7888113689601188,
"density_atomic": 0.07641855512618764,
"volume": 601.9480468328876,
"volume_molar": 7.880469278771134,
"formula_full": "Rb2 Mg2 H24 Cl6 O12",
"formula_reduced": "RbMgH12(ClO2)3",
"formula_anonymous": "ABC3D6E12",
"energy": -226.4088041,
"energy_per_atom": -4.921930523913043,
"energy_above_hull": null,
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"energy_uncorrected": -214.48080410000003,
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"updated_at": "2021-11-28T01:34:34.180000Z",
"spacegroup": 1
},
{
"id": "mp-1213453",
"created_at": "2022-09-04T14:39:14.065482Z",
"structure_string": "La2 Ni1 As2 O1\n1.0\n3.323067 0.000000 0.000000\n0.000000 3.323067 0.000000\n0.000000 0.000000 15.043128\nLa Ni As O\n2 1 2 1\ndirect\n0.500000 0.500000 0.140503 La\n0.500000 0.500000 0.859497 La\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.655998 As\n0.500000 0.500000 0.344002 As\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"La",
"Ni",
"As",
"O"
],
"chemical_system": "As-La-Ni-O",
"density": 5.021535212234063,
"density_atomic": 0.0361189323336821,
"volume": 166.11786706676267,
"volume_molar": 16.673086303783553,
"formula_full": "La2 Ni1 As2 O1",
"formula_reduced": "La2NiAs2O",
"formula_anonymous": "ABC2D2",
"energy": -31.12288384,
"energy_per_atom": -5.187147306666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -27.89488384,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:23.613000Z",
"spacegroup": 123
},
{
"id": "mp-1178195",
"created_at": "2022-09-04T14:39:13.111829Z",
"structure_string": "K2 Fe22 O34\n1.0\n5.989815 -0.000942 0.006501\n-2.995721 5.189170 0.004178\n0.026033 0.034321 24.059021\nK Fe O\n2 22 34\ndirect\n0.332904 0.666205 0.750771 K\n0.665619 0.333751 0.250079 K\n0.167979 0.832127 0.606002 Fe\n0.168301 0.832584 0.893969 Fe\n0.334561 0.665461 0.175103 Fe\n0.335179 0.667458 0.026192 Fe\n0.999949 0.000121 0.000376 Fe\n0.333443 0.663278 0.324674 Fe\n0.999662 0.999794 0.499517 Fe\n0.167753 0.335944 0.605845 Fe\n0.168521 0.335541 0.893923 Fe\n0.331746 0.665203 0.473501 Fe\n0.664018 0.832255 0.605947 Fe\n0.665196 0.832312 0.893846 Fe\n0.332998 0.165736 0.102353 Fe\n0.336594 0.171167 0.392283 Fe\n0.830144 0.664175 0.107430 Fe\n0.665403 0.332701 0.675010 Fe\n0.834559 0.668049 0.397855 Fe\n0.667145 0.333603 0.824936 Fe\n0.664883 0.332263 0.975505 Fe\n0.667858 0.335430 0.524374 Fe\n0.829310 0.164954 0.107617 Fe\n0.834462 0.170613 0.392104 Fe\n0.163000 0.850093 0.051986 O\n0.148551 0.836822 0.448012 O\n0.007503 0.503421 0.646994 O\n0.008058 0.504029 0.853863 O\n0.334281 0.667397 0.250236 O\n0.009677 0.004571 0.142397 O\n0.163096 0.312517 0.051899 O\n0.995550 0.989936 0.357375 O\n0.999833 0.000102 0.643456 O\n0.156104 0.312135 0.448891 O\n0.000210 0.000155 0.856507 O\n0.497443 0.993464 0.852534 O\n0.495378 0.991246 0.646932 O\n0.333274 0.667008 0.554554 O\n0.334286 0.666980 0.945326 O\n0.313885 0.156003 0.550180 O\n0.313489 0.156660 0.949245 O\n0.494945 0.503806 0.646754 O\n0.497226 0.504209 0.852296 O\n0.514304 0.505636 0.353917 O\n0.494054 0.486824 0.145412 O\n0.688149 0.844386 0.051337 O\n0.687318 0.837845 0.448421 O\n0.661268 0.330638 0.056212 O\n0.668775 0.339373 0.443864 O\n0.503442 0.006930 0.353201 O\n0.495717 0.007369 0.146294 O\n0.843380 0.686780 0.550894 O\n0.843522 0.686262 0.949969 O\n0.663563 0.333036 0.750586 O\n0.992429 0.496160 0.147103 O\n0.994215 0.503821 0.353898 O\n0.842407 0.156660 0.550325 O\n0.843482 0.157202 0.949914 O\n",
"nsites": 58,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-K-O",
"density": 4.110098470276678,
"density_atomic": 0.07756745876238641,
"volume": 747.7362404983808,
"volume_molar": 7.7637463648870035,
"formula_full": "K2 Fe22 O34",
"formula_reduced": "KFe11O17",
"formula_anonymous": "AB11C17",
"energy": -451.26715388,
"energy_per_atom": -7.780468170344828,
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"updated_at": "2021-11-28T01:34:40.739000Z",
"spacegroup": 5
},
{
"id": "mp-1046321",
"created_at": "2022-09-04T14:39:13.123127Z",
"structure_string": "Ca4 Cr4 O8\n1.0\n3.112151 0.000000 0.000000\n0.000000 8.269311 0.000000\n0.000000 0.979260 8.445495\nCa Cr O\n4 4 8\ndirect\n0.750000 0.426156 0.180350 Ca\n0.250000 0.573844 0.819650 Ca\n0.750000 0.686066 0.458807 Ca\n0.250000 0.313934 0.541193 Ca\n0.750000 0.214447 0.895074 Cr\n0.250000 0.056019 0.297803 Cr\n0.750000 0.943981 0.702197 Cr\n0.250000 0.785553 0.104926 Cr\n0.750000 0.674713 0.995467 O\n0.250000 0.103009 0.767202 O\n0.750000 0.896991 0.232798 O\n0.250000 0.325287 0.004533 O\n0.750000 0.461565 0.665334 O\n0.750000 0.191416 0.375481 O\n0.250000 0.538435 0.334666 O\n0.250000 0.808584 0.624519 O\n",
"nsites": 16,
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"elements": [
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"Cr",
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],
"chemical_system": "Ca-Cr-O",
"density": 3.791673442839296,
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"volume": 217.34772328080712,
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"formula_full": "Ca4 Cr4 O8",
"formula_reduced": "CaCrO2",
"formula_anonymous": "ABC2",
"energy": -127.30806812,
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"updated_at": "2021-11-28T01:34:32.154000Z",
"spacegroup": 11
},
{
"id": "mp-758719",
"created_at": "2022-09-04T14:39:13.135030Z",
"structure_string": "Li8 V4 Fe6 O20\n1.0\n6.061755 -5.021501 0.067068\n4.260879 5.083161 -0.067706\n-1.453039 -3.027115 7.237402\nLi V Fe O\n8 4 6 20\ndirect\n0.153100 0.060778 0.406535 Li\n0.048126 0.345410 0.783970 Li\n0.996892 0.495061 0.491408 Li\n0.503108 0.004939 0.508592 Li\n0.451874 0.154590 0.216030 Li\n0.346900 0.439222 0.593465 Li\n0.655710 0.562201 0.402723 Li\n0.844290 0.937799 0.597277 Li\n0.285664 0.602987 0.303358 V\n0.214336 0.897013 0.696642 V\n0.800355 0.088059 0.313058 V\n0.699645 0.411941 0.686942 V\n0.091789 0.217492 0.109223 Fe\n0.408211 0.282508 0.890777 Fe\n0.250000 0.750000 0.000000 Fe\n0.750000 0.250000 0.000000 Fe\n0.606898 0.708544 0.096830 Fe\n0.893102 0.791456 0.903170 Fe\n0.311134 0.024120 0.942433 O\n0.277638 0.165316 0.666604 O\n0.222362 0.334684 0.333396 O\n0.135611 0.645138 0.766483 O\n0.188866 0.475880 0.057567 O\n0.100473 0.775882 0.461270 O\n0.631950 0.162174 0.750828 O\n0.027463 0.937906 0.143426 O\n0.592361 0.278554 0.460299 O\n0.472537 0.562094 0.856574 O\n0.506500 0.440829 0.155762 O\n0.399527 0.724118 0.538730 O\n0.993500 0.059171 0.844238 O\n0.364389 0.854862 0.233517 O\n0.907639 0.221446 0.539701 O\n0.814610 0.510697 0.926447 O\n0.868050 0.337826 0.249172 O\n0.777909 0.656809 0.659918 O\n0.722091 0.843191 0.340082 O\n0.685390 0.989303 0.073553 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 4.0407578622755675,
"density_atomic": 0.10113090801137417,
"volume": 375.7506062906718,
"volume_molar": 5.954797478257281,
"formula_full": "Li8 V4 Fe6 O20",
"formula_reduced": "Li4V2Fe3O10",
"formula_anonymous": "A2B3C4D10",
"energy": -281.85443565,
"energy_per_atom": -7.417221990789474,
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"updated_at": "2021-11-28T01:34:33.100000Z",
"spacegroup": 2
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{
"id": "mp-669345",
"created_at": "2022-09-04T14:39:13.138871Z",
"structure_string": "Ta4 Te4 Cl36\n1.0\n3.340280 11.325723 0.000000\n-3.340280 11.325723 0.000000\n0.000000 5.865950 19.213926\nTa Te Cl\n4 4 36\ndirect\n0.442394 0.848071 0.625739 Ta\n0.151929 0.557606 0.874261 Ta\n0.557606 0.151929 0.374261 Ta\n0.848071 0.442394 0.125739 Ta\n0.278967 0.884770 0.839855 Te\n0.721033 0.115230 0.160145 Te\n0.115230 0.721033 0.660145 Te\n0.884770 0.278967 0.339855 Te\n0.778306 0.867297 0.173870 Cl\n0.896907 0.049401 0.596909 Cl\n0.051989 0.121050 0.205499 Cl\n0.102162 0.365895 0.128025 Cl\n0.985986 0.739386 0.969593 Cl\n0.403724 0.504932 0.860263 Cl\n0.479923 0.696645 0.936135 Cl\n0.365895 0.102162 0.628025 Cl\n0.596276 0.495068 0.139737 Cl\n0.303355 0.520077 0.563865 Cl\n0.867297 0.778306 0.673870 Cl\n0.634105 0.897838 0.371975 Cl\n0.260614 0.014014 0.530407 Cl\n0.221694 0.132703 0.826130 Cl\n0.897838 0.634105 0.871975 Cl\n0.624724 0.765720 0.066096 Cl\n0.696645 0.479923 0.436135 Cl\n0.950599 0.103093 0.903091 Cl\n0.670034 0.620809 0.235422 Cl\n0.620809 0.670034 0.735422 Cl\n0.103093 0.950599 0.403091 Cl\n0.495068 0.596276 0.639737 Cl\n0.379191 0.329966 0.264578 Cl\n0.739386 0.985986 0.469593 Cl\n0.049401 0.896907 0.096909 Cl\n0.014014 0.260614 0.030407 Cl\n0.948011 0.878950 0.794501 Cl\n0.878950 0.948011 0.294501 Cl\n0.504932 0.403724 0.360263 Cl\n0.765720 0.624724 0.566096 Cl\n0.329966 0.379191 0.764578 Cl\n0.234280 0.375276 0.433904 Cl\n0.121050 0.051989 0.705499 Cl\n0.520077 0.303355 0.063865 Cl\n0.375276 0.234280 0.933904 Cl\n0.132703 0.221694 0.326130 Cl\n",
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"formula_full": "Ta4 Te4 Cl36",
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{
"id": "mp-1216468",
"created_at": "2022-09-04T14:39:13.159865Z",
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"structure_string": "K8 Fe4 Sn4 P12 O48\n1.0\n10.094794 0.000000 0.000000\n0.000000 10.094794 0.000000\n0.000000 0.000000 10.094794\nK Fe Sn P O\n8 4 4 12 48\ndirect\n0.062847 0.437153 0.562847 K\n0.201878 0.798122 0.298122 K\n0.298122 0.201878 0.798122 K\n0.437153 0.562847 0.062847 K\n0.562847 0.062847 0.437153 K\n0.701878 0.701878 0.701878 K\n0.798122 0.298122 0.201878 K\n0.937153 0.937153 0.937153 K\n0.146600 0.146600 0.146600 Fe\n0.353400 0.853400 0.646600 Fe\n0.646600 0.353400 0.853400 Fe\n0.853400 0.646600 0.353400 Fe\n0.086138 0.586138 0.913862 Sn\n0.413862 0.413862 0.413862 Sn\n0.586138 0.913862 0.086138 Sn\n0.913862 0.086138 0.586138 Sn\n0.040501 0.770893 0.624231 P\n0.124231 0.459499 0.229107 P\n0.229107 0.124231 0.459499 P\n0.270893 0.875769 0.959499 P\n0.375769 0.540501 0.729107 P\n0.459499 0.229107 0.124231 P\n0.540501 0.729107 0.375769 P\n0.624231 0.040501 0.770893 P\n0.729107 0.375769 0.540501 P\n0.770893 0.624231 0.040501 P\n0.875769 0.959499 0.270893 P\n0.959499 0.270893 0.875769 P\n0.998039 0.416758 0.843693 O\n0.012571 0.692551 0.755269 O\n0.018972 0.549205 0.291965 O\n0.049205 0.208035 0.981028 O\n0.081862 0.313443 0.238566 O\n0.083242 0.156307 0.498039 O\n0.156307 0.498039 0.083242 O\n0.186557 0.761434 0.581862 O\n0.192551 0.744731 0.987429 O\n0.208035 0.981028 0.049205 O\n0.238566 0.081862 0.313443 O\n0.244731 0.512571 0.807449 O\n0.255269 0.487429 0.307449 O\n0.261434 0.918138 0.813443 O\n0.291965 0.018972 0.549205 O\n0.307449 0.255269 0.487429 O\n0.313443 0.238566 0.081862 O\n0.343693 0.501961 0.583242 O\n0.416758 0.843693 0.998039 O\n0.418138 0.686557 0.738566 O\n0.450795 0.791965 0.481028 O\n0.481028 0.450795 0.791965 O\n0.487429 0.307449 0.255269 O\n0.501961 0.583242 0.343693 O\n0.498039 0.083242 0.156307 O\n0.512571 0.807449 0.244731 O\n0.518972 0.950795 0.708035 O\n0.549205 0.291965 0.018972 O\n0.581862 0.186557 0.761434 O\n0.583242 0.343693 0.501961 O\n0.656307 0.001961 0.916758 O\n0.686557 0.738566 0.418138 O\n0.692551 0.755269 0.012571 O\n0.708035 0.518972 0.950795 O\n0.738566 0.418138 0.686557 O\n0.744731 0.987429 0.192551 O\n0.755269 0.012571 0.692551 O\n0.761434 0.581862 0.186557 O\n0.791965 0.481028 0.450795 O\n0.807449 0.244731 0.512571 O\n0.813443 0.261434 0.918138 O\n0.843693 0.998039 0.416758 O\n0.916758 0.656307 0.001961 O\n0.918138 0.813443 0.261434 O\n0.950795 0.708035 0.518972 O\n0.981028 0.049205 0.208035 O\n0.987429 0.192551 0.744731 O\n0.001961 0.916758 0.656307 O\n",
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