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"results": [
{
"id": "mp-1102530",
"created_at": "2022-09-04T14:43:19.211390Z",
"structure_string": "Na2 P2 N2 O6\n1.0\n5.762194 0.000000 0.000000\n-2.881097 4.990206 0.000000\n0.000000 0.000000 6.372318\nNa P N O\n2 2 2 6\ndirect\n0.000000 0.000000 0.495878 Na\n0.000000 0.000000 0.995878 Na\n0.333333 0.666667 0.178848 P\n0.666667 0.333333 0.678848 P\n0.333333 0.666667 0.907701 N\n0.666667 0.333333 0.407701 N\n0.626889 0.786547 0.244866 O\n0.213453 0.840342 0.244866 O\n0.159658 0.373111 0.244866 O\n0.373111 0.213453 0.744866 O\n0.786547 0.159658 0.744866 O\n0.840342 0.626889 0.744866 O\n",
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{
"id": "mp-557777",
"created_at": "2022-09-04T14:43:18.979266Z",
"structure_string": "K4 Sc2 Si8 O20 F2\n1.0\n-5.667954 5.667954 4.134139\n5.667954 -5.667954 4.134139\n5.667954 5.667954 -4.134139\nK Sc Si O F\n4 2 8 20 2\ndirect\n0.315801 0.684254 0.000056 K\n0.684254 0.684198 0.368453 K\n0.684199 0.315746 0.999944 K\n0.315746 0.315802 0.631547 K\n0.244977 0.244977 0.000000 Sc\n0.755023 0.755023 0.000000 Sc\n0.202308 0.505072 0.324394 Si\n0.180678 0.877914 0.675606 Si\n0.494928 0.819322 0.697236 Si\n0.122086 0.797692 0.302764 Si\n0.819322 0.122086 0.324394 Si\n0.505072 0.180678 0.302764 Si\n0.877914 0.202308 0.697236 Si\n0.797692 0.494928 0.675606 Si\n0.317288 0.947944 0.265232 O\n0.734127 0.919430 0.182883 O\n0.591994 0.321570 0.501050 O\n0.448756 0.265873 0.185303 O\n0.263453 0.448756 0.182883 O\n0.090944 0.591994 0.270424 O\n0.321570 0.820520 0.729576 O\n0.919430 0.736547 0.185303 O\n0.682712 0.052056 0.734768 O\n0.909056 0.408006 0.729576 O\n0.179480 0.909056 0.501050 O\n0.678430 0.179480 0.270424 O\n0.052056 0.317288 0.369344 O\n0.736547 0.551244 0.817117 O\n0.551244 0.734127 0.814697 O\n0.265873 0.080570 0.817117 O\n0.080570 0.263453 0.814697 O\n0.947944 0.682712 0.630656 O\n0.408006 0.678430 0.498950 O\n0.820520 0.090944 0.498950 O\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 36,
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"elements": [
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"Sc",
"Si",
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"F"
],
"chemical_system": "F-K-O-Sc-Si",
"density": 2.5911479928541294,
"density_atomic": 0.06776489987260464,
"volume": 531.2484791931898,
"volume_molar": 8.886814222881446,
"formula_full": "K4 Sc2 Si8 O20 F2",
"formula_reduced": "K2ScSi4O10F",
"formula_anonymous": "ABC2D4E10",
"energy": -281.88372932,
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"updated_at": "2021-11-28T01:36:16.579000Z",
"spacegroup": 87
},
{
"id": "mp-1211069",
"created_at": "2022-09-04T14:43:18.985213Z",
"structure_string": "Rb8 Pd12 S8\n1.0\n8.251225 0.000000 0.000000\n4.125613 5.292621 0.000000\n4.125613 0.000000 17.540547\nRb Pd S\n8 12 8\ndirect\n0.648882 0.139021 0.100084 Rb\n0.251033 0.860979 0.100084 Rb\n0.212097 0.139021 0.899916 Rb\n0.101118 0.360979 0.399916 Rb\n0.887987 0.860979 0.899916 Rb\n0.498967 0.639021 0.399916 Rb\n0.537903 0.360979 0.600084 Rb\n0.862013 0.639021 0.600084 Rb\n0.516520 0.247369 0.779220 Pd\n0.704260 0.752631 0.779220 Pd\n0.236110 0.247369 0.220780 Pd\n0.233480 0.252631 0.720780 Pd\n0.543109 0.752631 0.220780 Pd\n0.045740 0.747369 0.720780 Pd\n0.513890 0.252631 0.279220 Pd\n0.206891 0.747369 0.279220 Pd\n0.875000 0.250000 0.250000 Pd\n0.875000 0.750000 0.250000 Pd\n0.875000 0.250000 0.750000 Pd\n0.375000 0.750000 0.750000 Pd\n0.816830 0.468422 0.131320 S\n0.051850 0.531578 0.131320 S\n0.714748 0.468422 0.868680 S\n0.933170 0.031578 0.368680 S\n0.416572 0.531578 0.868680 S\n0.698150 0.968422 0.368680 S\n0.035252 0.031578 0.631320 S\n0.333428 0.968422 0.631320 S\n",
"nsites": 28,
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"elements": [
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"S"
],
"chemical_system": "Pd-Rb-S",
"density": 4.8066407753245795,
"density_atomic": 0.036553222761558105,
"volume": 766.0063295279872,
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"formula_full": "Rb8 Pd12 S8",
"formula_reduced": "Rb2Pd3S2",
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"energy": -114.3365072,
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"updated_at": "2021-11-28T01:36:10.683000Z",
"spacegroup": 70
},
{
"id": "mp-758595",
"created_at": "2022-09-04T14:43:18.987812Z",
"structure_string": "Li8 Cr4 Si4 O16\n1.0\n5.080060 0.000000 0.000000\n0.000000 6.640174 0.000000\n0.000000 0.000000 10.744348\nLi Cr Si O\n8 4 4 16\ndirect\n0.293043 0.869582 0.077214 Li\n0.697985 0.119517 0.163186 Li\n0.197985 0.619517 0.336814 Li\n0.793043 0.369582 0.422786 Li\n0.206957 0.869582 0.577214 Li\n0.802015 0.119517 0.663186 Li\n0.302015 0.619517 0.836814 Li\n0.706957 0.369582 0.922786 Li\n0.703846 0.616624 0.160199 Cr\n0.203846 0.116624 0.339801 Cr\n0.796154 0.616624 0.660199 Cr\n0.296154 0.116624 0.839801 Cr\n0.195186 0.366259 0.083462 Si\n0.695186 0.866259 0.416538 Si\n0.304814 0.366259 0.583462 Si\n0.804814 0.866259 0.916538 Si\n0.705127 0.875171 0.062937 O\n0.869942 0.353937 0.089889 O\n0.291494 0.577710 0.153010 O\n0.314862 0.163459 0.151554 O\n0.814862 0.663459 0.348446 O\n0.791494 0.077710 0.346990 O\n0.369942 0.853937 0.410111 O\n0.205127 0.375171 0.437063 O\n0.794873 0.875171 0.562937 O\n0.630058 0.353937 0.589889 O\n0.208506 0.577710 0.653010 O\n0.185138 0.163459 0.651554 O\n0.685138 0.663459 0.848446 O\n0.708506 0.077710 0.846990 O\n0.130058 0.853937 0.910111 O\n0.294873 0.375171 0.937063 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 2.8948838622717377,
"density_atomic": 0.08829205201519091,
"volume": 362.4335290620984,
"volume_molar": 6.82070540048596,
"formula_full": "Li8 Cr4 Si4 O16",
"formula_reduced": "Li2CrSiO4",
"formula_anonymous": "ABC2D4",
"energy": -236.64660336,
"energy_per_atom": -7.395206355,
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"updated_at": "2021-11-28T01:36:14.754000Z",
"spacegroup": 33
},
{
"id": "mp-1190529",
"created_at": "2022-09-04T14:43:18.991533Z",
"structure_string": "B4 Pd20\n1.0\n-6.417520 0.000000 -0.026567\n-0.026618 0.000000 -6.472640\n0.000000 -8.217713 0.000000\nB Pd\n4 20\ndirect\n0.553095 0.655654 0.369530 B\n0.053095 0.155654 0.130470 B\n0.446905 0.344346 0.630470 B\n0.946905 0.844346 0.869530 B\n0.548285 0.649522 0.118692 Pd\n0.048285 0.149522 0.381308 Pd\n0.451715 0.350478 0.881308 Pd\n0.951715 0.850478 0.618692 Pd\n0.552015 0.654604 0.628843 Pd\n0.052015 0.154604 0.871157 Pd\n0.447985 0.345396 0.371157 Pd\n0.947985 0.845396 0.128843 Pd\n0.652317 0.956312 0.375342 Pd\n0.152317 0.456312 0.124658 Pd\n0.347683 0.043688 0.624658 Pd\n0.847683 0.543688 0.875342 Pd\n0.642560 0.952178 0.875387 Pd\n0.142560 0.452178 0.624613 Pd\n0.357440 0.047822 0.124613 Pd\n0.857440 0.547822 0.375387 Pd\n0.744052 0.252678 0.124741 Pd\n0.244052 0.752678 0.375259 Pd\n0.255948 0.747322 0.875259 Pd\n0.755948 0.247322 0.624741 Pd\n",
"nsites": 24,
"nelements": 2,
"elements": [
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],
"chemical_system": "B-Pd",
"density": 10.5644154145451,
"density_atomic": 0.07031030503580535,
"volume": 341.34398916030955,
"volume_molar": 8.56508979293041,
"formula_full": "B4 Pd20",
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"formula_anonymous": "AB5",
"energy": -135.54011334,
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"updated_at": "2021-11-28T01:36:00.753000Z",
"spacegroup": 14
},
{
"id": "mp-684022",
"created_at": "2022-09-04T14:43:19.002702Z",
"structure_string": "La8 Tl8 Ge8 Se32\n1.0\n7.230168 0.000000 0.000000\n0.000000 11.614225 0.000000\n0.000000 0.000000 19.575606\nLa Tl Ge Se\n8 8 8 32\ndirect\n0.274049 0.143168 0.433787 La\n0.770709 0.357691 0.064549 La\n0.270709 0.642309 0.064549 La\n0.725951 0.856832 0.933787 La\n0.229291 0.642309 0.564549 La\n0.225951 0.143168 0.933787 La\n0.729291 0.357691 0.564549 La\n0.774049 0.856832 0.433787 La\n0.826792 0.008993 0.198392 Tl\n0.666265 0.505264 0.803330 Tl\n0.166265 0.494736 0.803330 Tl\n0.333735 0.494736 0.303330 Tl\n0.673208 0.008993 0.698392 Tl\n0.833735 0.505264 0.303330 Tl\n0.326792 0.991007 0.198392 Tl\n0.173208 0.991007 0.698392 Tl\n0.783393 0.695642 0.111707 Ge\n0.214164 0.804746 0.887269 Ge\n0.716607 0.695642 0.611707 Ge\n0.714164 0.195254 0.887269 Ge\n0.785836 0.195254 0.387269 Ge\n0.285836 0.804746 0.387269 Ge\n0.283393 0.304358 0.111707 Ge\n0.216607 0.304358 0.611707 Ge\n0.033946 0.249452 0.316689 Se\n0.034300 0.751802 0.182508 Se\n0.377976 0.892028 0.495470 Se\n0.122024 0.892028 0.995470 Se\n0.904712 0.045006 0.840443 Se\n0.624697 0.611894 0.506164 Se\n0.375303 0.388106 0.006164 Se\n0.069865 0.156357 0.082552 Se\n0.594741 0.546738 0.158621 Se\n0.930135 0.843643 0.582552 Se\n0.534300 0.248198 0.182508 Se\n0.877976 0.107972 0.495470 Se\n0.426707 0.654830 0.917312 Se\n0.966054 0.750548 0.816689 Se\n0.533946 0.750548 0.316689 Se\n0.095288 0.954994 0.340443 Se\n0.569865 0.843643 0.082552 Se\n0.404712 0.954994 0.840443 Se\n0.573293 0.345170 0.417312 Se\n0.466054 0.249452 0.816689 Se\n0.124697 0.388106 0.506164 Se\n0.430135 0.156357 0.582552 Se\n0.465700 0.751802 0.682508 Se\n0.905259 0.546738 0.658621 Se\n0.073293 0.654830 0.417312 Se\n0.965700 0.248198 0.682508 Se\n0.405259 0.453262 0.658621 Se\n0.622024 0.107972 0.995470 Se\n0.595288 0.045006 0.340443 Se\n0.094741 0.453262 0.158621 Se\n0.926707 0.345170 0.917312 Se\n0.875303 0.611894 0.006164 Se\n",
"nsites": 56,
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"Ge",
"Se"
],
"chemical_system": "Ge-La-Se-Tl",
"density": 5.913697644411383,
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"formula_full": "La8 Tl8 Ge8 Se32",
"formula_reduced": "LaTlGeSe4",
"formula_anonymous": "ABCD4",
"energy": -276.0676804,
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"spacegroup": 29
},
{
"id": "mp-1225772",
"created_at": "2022-09-04T14:43:19.004435Z",
"structure_string": "Cu3 Pd13 S7\n1.0\n4.497999 -6.379871 0.000000\n4.497999 6.379871 0.000000\n-4.551081 0.000000 6.342114\nCu Pd S\n3 13 7\ndirect\n0.000642 0.000642 0.768755 Cu\n0.768755 0.000642 0.000642 Cu\n0.000642 0.768755 0.000642 Cu\n0.585819 0.585819 0.339030 Pd\n0.585819 0.339030 0.585819 Pd\n0.339030 0.585819 0.585819 Pd\n0.241818 0.241818 0.660923 Pd\n0.757308 0.000738 0.419364 Pd\n0.000738 0.757308 0.419364 Pd\n0.419364 0.757308 0.000738 Pd\n0.419364 0.000738 0.757308 Pd\n0.660923 0.241818 0.241818 Pd\n0.757308 0.419364 0.000738 Pd\n0.241818 0.660923 0.241818 Pd\n0.000738 0.419364 0.757308 Pd\n0.223553 0.223553 0.223553 Pd\n0.500667 0.000566 0.500667 S\n0.000566 0.500667 0.500667 S\n0.500667 0.500667 0.000566 S\n0.699205 0.699205 0.699205 S\n0.996804 0.996804 0.301648 S\n0.301648 0.996804 0.996804 S\n0.996804 0.301648 0.996804 S\n",
"nsites": 23,
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"elements": [
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],
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"density": 8.204970912341734,
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"volume": 363.9948942851584,
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"formula_full": "Cu3 Pd13 S7",
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"formula_anonymous": "A3B7C13",
"energy": -117.89881945,
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"updated_at": "2021-11-28T01:36:01.849000Z",
"spacegroup": 160
},
{
"id": "mp-1225492",
"created_at": "2022-09-04T14:43:19.231548Z",
"structure_string": "Eu2 Mn1 P3 Pt7\n1.0\n-2.050767 2.050767 13.590390\n2.050767 -2.050767 13.590390\n2.050767 2.050767 -13.590390\nEu Mn P Pt\n2 1 3 7\ndirect\n0.664930 0.664930 0.000000 Eu\n0.335070 0.335070 0.000000 Eu\n0.500000 0.500000 0.000000 Mn\n0.879744 0.879744 0.000000 P\n0.120256 0.120256 0.000000 P\n0.250000 0.750000 0.500000 P\n0.428637 0.928637 0.500000 Pt\n0.927786 0.427786 0.500000 Pt\n0.572214 0.072214 0.500000 Pt\n0.071363 0.571363 0.500000 Pt\n0.793004 0.793004 0.000000 Pt\n0.206996 0.206996 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 13,
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"elements": [
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],
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"density": 13.199855419634357,
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"volume": 228.62543867803976,
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"formula_full": "Eu2 Mn1 P3 Pt7",
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},
{
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