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{
"count": 146323,
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"results": [
{
"id": "mp-14650",
"created_at": "2022-09-04T14:45:29.625375Z",
"structure_string": "Nd20 Se38\n1.0\n9.338134 0.000000 0.000000\n0.000000 9.338134 0.000000\n0.000000 0.000000 17.070189\nNd Se\n20 38\ndirect\n0.000000 0.500000 0.866654 Nd\n0.000000 0.500000 0.366654 Nd\n0.500000 0.000000 0.633346 Nd\n0.500000 0.000000 0.133346 Nd\n0.303260 0.397916 0.643896 Nd\n0.102084 0.803260 0.143896 Nd\n0.897916 0.196740 0.143896 Nd\n0.696740 0.602084 0.643896 Nd\n0.196740 0.102084 0.856104 Nd\n0.397916 0.696740 0.356104 Nd\n0.602084 0.303260 0.356104 Nd\n0.803260 0.897916 0.856104 Nd\n0.206457 0.097166 0.369587 Nd\n0.402834 0.706457 0.869587 Nd\n0.597166 0.293543 0.869587 Nd\n0.793543 0.902834 0.369587 Nd\n0.293543 0.402834 0.130413 Nd\n0.097166 0.793543 0.630413 Nd\n0.902834 0.206457 0.630413 Nd\n0.706457 0.597166 0.130413 Nd\n0.500000 0.000000 0.814347 Se\n0.500000 0.000000 0.314347 Se\n0.000000 0.500000 0.685653 Se\n0.000000 0.500000 0.185653 Se\n0.600559 0.302292 0.686822 Se\n0.197708 0.100559 0.186822 Se\n0.802292 0.899441 0.186822 Se\n0.399441 0.697708 0.686822 Se\n0.899441 0.197708 0.813178 Se\n0.302292 0.399441 0.313178 Se\n0.697708 0.600559 0.313178 Se\n0.100559 0.802292 0.813178 Se\n0.201110 0.097709 0.679153 Se\n0.402291 0.701110 0.179153 Se\n0.597709 0.298890 0.179153 Se\n0.798890 0.902291 0.679153 Se\n0.298890 0.402291 0.820847 Se\n0.097709 0.798890 0.320847 Se\n0.902291 0.201110 0.320847 Se\n0.701110 0.597709 0.820847 Se\n0.631451 0.815216 0.999331 Se\n0.684784 0.131451 0.499331 Se\n0.315216 0.868549 0.499331 Se\n0.368549 0.184784 0.999331 Se\n0.868549 0.684784 0.500669 Se\n0.815216 0.368549 0.000669 Se\n0.184784 0.631451 0.000669 Se\n0.131451 0.315216 0.500669 Se\n0.720278 0.077001 0.000191 Se\n0.422999 0.220278 0.500191 Se\n0.577001 0.779722 0.500191 Se\n0.279722 0.922999 0.000191 Se\n0.779722 0.422999 0.499809 Se\n0.077001 0.279722 0.999809 Se\n0.922999 0.720278 0.999809 Se\n0.220278 0.577001 0.499809 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n",
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"elements": [
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],
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"formula_full": "Nd20 Se38",
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"band_gap": 0.4104999999999998,
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"updated_at": "2021-11-28T01:37:00.003000Z",
"spacegroup": 86
},
{
"id": "mp-1214127",
"created_at": "2022-09-04T14:45:29.634145Z",
"structure_string": "Ca2 Al4 Si12 H20 O42\n1.0\n17.578746 0.000000 0.000000\n0.000000 7.363444 0.000000\n0.000000 1.995451 7.251497\nCa Al Si H O\n2 4 12 20 42\ndirect\n0.786481 0.695712 0.347693 Ca\n0.286481 0.304288 0.652307 Ca\n0.161073 0.237241 0.068106 Al\n0.661073 0.762759 0.931894 Al\n0.429764 0.910972 0.746570 Al\n0.929764 0.089028 0.253430 Al\n0.054067 0.776845 0.759107 Si\n0.554067 0.223155 0.240893 Si\n0.428540 0.900283 0.317305 Si\n0.928540 0.099717 0.682695 Si\n0.298628 0.976831 0.021644 Si\n0.798628 0.023169 0.978356 Si\n0.085414 0.870004 0.336602 Si\n0.585414 0.129996 0.663398 Si\n0.171029 0.667690 0.089224 Si\n0.671029 0.332310 0.910776 Si\n0.500248 0.638267 0.102519 Si\n0.000248 0.361733 0.897481 Si\n0.925913 0.498230 0.197311 H\n0.425913 0.501770 0.802689 H\n0.947282 0.693413 0.239104 H\n0.447282 0.306587 0.760896 H\n0.298735 0.727666 0.617287 H\n0.798735 0.272334 0.382713 H\n0.620183 0.688680 0.324627 H\n0.120183 0.311320 0.675373 H\n0.375295 0.510617 0.326240 H\n0.875295 0.489383 0.673760 H\n0.707022 0.939184 0.554870 H\n0.207022 0.060816 0.445130 H\n0.133715 0.431918 0.467697 H\n0.633715 0.568082 0.532303 H\n0.211562 0.694450 0.633329 H\n0.711562 0.305550 0.366671 H\n0.303262 0.434620 0.243472 H\n0.803262 0.565380 0.756528 H\n0.793470 0.977621 0.571712 H\n0.293470 0.022379 0.428288 H\n0.500443 0.408161 0.174300 O\n0.000443 0.591839 0.825700 O\n0.125055 0.767426 0.899541 O\n0.625055 0.232574 0.100459 O\n0.996757 0.905837 0.280400 O\n0.496757 0.094163 0.719600 O\n0.001103 0.960049 0.747368 O\n0.501103 0.039951 0.252632 O\n0.957766 0.300995 0.095979 O\n0.457766 0.699005 0.904021 O\n0.349088 0.996781 0.836898 O\n0.849088 0.003219 0.163102 O\n0.187293 0.446278 0.122007 O\n0.687293 0.553722 0.877993 O\n0.586422 0.719085 0.095375 O\n0.086422 0.280915 0.904625 O\n0.154468 0.330663 0.567108 O\n0.654468 0.669337 0.432892 O\n0.095016 0.789240 0.561598 O\n0.595016 0.210760 0.438402 O\n0.336391 0.411485 0.352127 O\n0.836391 0.588515 0.647873 O\n0.755482 0.951498 0.486189 O\n0.255482 0.048502 0.513811 O\n0.136923 0.058168 0.266438 O\n0.636923 0.941832 0.733562 O\n0.351444 0.986656 0.200905 O\n0.851444 0.013344 0.799095 O\n0.118613 0.693527 0.262405 O\n0.618613 0.306473 0.737595 O\n0.450175 0.703024 0.263407 O\n0.950175 0.296976 0.736593 O\n0.252286 0.776922 0.084210 O\n0.752286 0.223078 0.915790 O\n0.906219 0.600503 0.246662 O\n0.406219 0.399497 0.753338 O\n0.260295 0.628124 0.642387 O\n0.760295 0.371876 0.357613 O\n0.408660 0.863988 0.533518 O\n0.908660 0.136012 0.466482 O\n0.740917 0.842912 0.033425 O\n0.240917 0.157088 0.966575 O\n",
"nsites": 80,
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"elements": [
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"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-O-Si",
"density": 2.153423201306828,
"density_atomic": 0.08523018597891156,
"volume": 938.6345821161805,
"volume_molar": 7.065736969634272,
"formula_full": "Ca2 Al4 Si12 H20 O42",
"formula_reduced": "CaAl2Si6H10O21",
"formula_anonymous": "AB2C6D10E21",
"energy": -564.7978504600001,
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"updated_at": "2021-11-28T01:37:07.438000Z",
"spacegroup": 4
},
{
"id": "mp-568100",
"created_at": "2022-09-04T14:45:29.653855Z",
"structure_string": "Re1 N1 Cl4\n1.0\n-4.401004 4.401004 2.052826\n4.401004 -4.401004 2.052826\n4.401004 4.401004 -2.052826\nRe N Cl\n1 1 4\ndirect\n0.985579 0.985579 0.000000 Re\n0.573818 0.573818 0.000000 N\n0.821419 0.003637 0.682305 Cl\n0.139114 0.821419 0.817781 Cl\n0.003637 0.321333 0.182219 Cl\n0.321333 0.139114 0.317695 Cl\n",
"nsites": 6,
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"elements": [
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"formula_full": "Re1 N1 Cl4",
"formula_reduced": "ReNCl4",
"formula_anonymous": "ABC4",
"energy": -33.45705471,
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"updated_at": "2021-11-28T01:36:56.226000Z",
"spacegroup": 79
},
{
"id": "mp-1518655",
"created_at": "2022-09-04T14:45:29.655022Z",
"structure_string": "Sr1 Eu1 Cr1 In1 O6\n1.0\n-0.000000 -4.019139 -4.019139\n4.019139 0.000000 -4.019139\n4.019139 -4.019139 -0.000000\nSr Eu Cr In O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 In\n0.762378 0.237622 0.237622 O\n0.237622 0.762378 0.762378 O\n0.762378 0.237622 0.762378 O\n0.237622 0.762378 0.237622 O\n0.762378 0.762378 0.237622 O\n0.237622 0.237622 0.762378 O\n",
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"elements": [
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"Cr",
"In",
"O"
],
"chemical_system": "Cr-Eu-In-O-Sr",
"density": 6.424878203123063,
"density_atomic": 0.0770142207337738,
"volume": 129.84614925298598,
"volume_molar": 7.819517879454504,
"formula_full": "Sr1 Eu1 Cr1 In1 O6",
"formula_reduced": "SrEuCrInO6",
"formula_anonymous": "ABCDE6",
"energy": -78.35616112,
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"updated_at": "2021-11-28T01:37:02.691000Z",
"spacegroup": 216
},
{
"id": "mp-1226404",
"created_at": "2022-09-04T14:45:29.655028Z",
"structure_string": "Cu4 Si4 H72 C28 S12 I4\n1.0\n13.380489 0.000000 0.000000\n0.000000 9.791239 0.000000\n0.000000 2.759691 13.488168\nCu Si H C S I\n4 4 72 28 12 4\ndirect\n0.019379 0.555092 0.093779 Cu\n0.519379 0.444908 0.406221 Cu\n0.980621 0.444908 0.906221 Cu\n0.480621 0.555092 0.593779 Cu\n0.132191 0.815009 0.232429 Si\n0.632191 0.184991 0.267571 Si\n0.867809 0.184991 0.767571 Si\n0.367809 0.815009 0.732429 Si\n0.161689 0.056862 0.255408 H\n0.661689 0.943138 0.244592 H\n0.838311 0.943138 0.744592 H\n0.338311 0.056862 0.755408 H\n0.226232 0.025916 0.148927 H\n0.726232 0.974084 0.351073 H\n0.773768 0.974084 0.851073 H\n0.273768 0.025916 0.648927 H\n0.220192 0.342810 0.104087 H\n0.720192 0.657190 0.395913 H\n0.779808 0.657190 0.895913 H\n0.279808 0.342810 0.604087 H\n0.977873 0.946706 0.176901 H\n0.477873 0.053294 0.323099 H\n0.022127 0.053294 0.823099 H\n0.522127 0.946706 0.676901 H\n0.864831 0.843679 0.004066 H\n0.364831 0.156321 0.495934 H\n0.135169 0.156321 0.995934 H\n0.635169 0.843679 0.504066 H\n0.275044 0.957844 0.268514 H\n0.775044 0.042156 0.231486 H\n0.724956 0.042156 0.731486 H\n0.224956 0.957844 0.768514 H\n0.162901 0.697096 0.406174 H\n0.662901 0.302904 0.093826 H\n0.837099 0.302904 0.593826 H\n0.337099 0.697096 0.906174 H\n0.053473 0.689427 0.583442 H\n0.553473 0.310573 0.916558 H\n0.946527 0.310573 0.416558 H\n0.446527 0.689427 0.083442 H\n0.952311 0.807708 0.583741 H\n0.452311 0.192292 0.916259 H\n0.047689 0.192292 0.416259 H\n0.547689 0.807708 0.083741 H\n0.049133 0.638974 0.359377 H\n0.549133 0.361026 0.140623 H\n0.950867 0.361026 0.640623 H\n0.450867 0.638974 0.859377 H\n0.783815 0.708240 0.066476 H\n0.283815 0.291760 0.433524 H\n0.216185 0.291760 0.933524 H\n0.716185 0.708240 0.566476 H\n0.265223 0.508783 0.040199 H\n0.765223 0.491217 0.459801 H\n0.734777 0.491217 0.959801 H\n0.234777 0.508783 0.540199 H\n0.040702 0.894525 0.075243 H\n0.540702 0.105475 0.424757 H\n0.959298 0.105475 0.924757 H\n0.459298 0.894525 0.575243 H\n0.223298 0.741380 0.097474 H\n0.723298 0.258620 0.402526 H\n0.776702 0.258620 0.902526 H\n0.276702 0.741380 0.597474 H\n0.934767 0.655773 0.532236 H\n0.434767 0.344227 0.967764 H\n0.065233 0.344227 0.467764 H\n0.565233 0.655773 0.032236 H\n0.288268 0.685088 0.212789 H\n0.788268 0.314912 0.287211 H\n0.711732 0.314912 0.787211 H\n0.211732 0.685088 0.712789 H\n0.324704 0.420185 0.153773 H\n0.824704 0.579815 0.346227 H\n0.675296 0.579815 0.846227 H\n0.175296 0.420185 0.653773 H\n0.790839 0.869976 0.108344 H\n0.290839 0.130024 0.391656 H\n0.209161 0.130024 0.891656 H\n0.709161 0.869976 0.608344 H\n0.205520 0.979645 0.225648 C\n0.705520 0.020355 0.274352 C\n0.794480 0.020355 0.774352 C\n0.294480 0.979645 0.725648 C\n0.016495 0.859911 0.152833 C\n0.516495 0.140089 0.347167 C\n0.983505 0.140089 0.847167 C\n0.483505 0.859911 0.652833 C\n0.094088 0.731445 0.363735 C\n0.594088 0.268555 0.136265 C\n0.905912 0.268555 0.636265 C\n0.405912 0.731445 0.863735 C\n0.833093 0.794114 0.075946 C\n0.333093 0.205886 0.424054 C\n0.166907 0.205886 0.924054 C\n0.666907 0.794114 0.575946 C\n0.988285 0.737048 0.541443 C\n0.488285 0.262952 0.958557 C\n0.011715 0.262952 0.458557 C\n0.511715 0.737048 0.041443 C\n0.214593 0.692389 0.176526 C\n0.714593 0.307611 0.323474 C\n0.785407 0.307611 0.823474 C\n0.285407 0.692389 0.676526 C\n0.253985 0.441578 0.113332 C\n0.753985 0.558422 0.386668 C\n0.746015 0.558422 0.886668 C\n0.246015 0.441578 0.613332 C\n0.931062 0.715513 0.159480 S\n0.431062 0.284487 0.340520 S\n0.068938 0.284487 0.840520 S\n0.568938 0.715513 0.659480 S\n0.164046 0.519358 0.184374 S\n0.664046 0.480642 0.315626 S\n0.835954 0.480642 0.815626 S\n0.335954 0.519358 0.684374 S\n0.023251 0.847687 0.424460 S\n0.523251 0.152313 0.075540 S\n0.976749 0.152313 0.575540 S\n0.476749 0.847687 0.924460 S\n0.933533 0.314807 0.093578 I\n0.433533 0.685193 0.406422 I\n0.066467 0.685193 0.906422 I\n0.566467 0.314807 0.593578 I\n",
"nsites": 124,
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"elements": [
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"I"
],
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"density": 1.5672172494498895,
"density_atomic": 0.07017122877594009,
"volume": 1767.1060085884715,
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"formula_full": "Cu4 Si4 H72 C28 S12 I4",
"formula_reduced": "CuSiH18C7S3I",
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"energy": -623.12879611,
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"updated_at": "2021-11-28T01:36:56.809000Z",
"spacegroup": 14
},
{
"id": "mp-696057",
"created_at": "2022-09-04T14:45:29.548447Z",
"structure_string": "Li2 Mg8 H26 Os4\n1.0\n2.363744 -4.094124 0.000000\n2.363744 4.094124 0.000000\n0.000000 0.000000 18.485291\nLi Mg H Os\n2 8 26 4\ndirect\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.000000 0.000000 0.351319 Mg\n0.000000 0.000000 0.648681 Mg\n0.000000 0.000000 0.851319 Mg\n0.000000 0.000000 0.148681 Mg\n0.333333 0.666667 0.947974 Mg\n0.666667 0.333333 0.052026 Mg\n0.666667 0.333333 0.447974 Mg\n0.333333 0.666667 0.552026 Mg\n0.163679 0.836321 0.448775 H\n0.163679 0.327357 0.448775 H\n0.672643 0.836321 0.448775 H\n0.836321 0.163679 0.551225 H\n0.836321 0.672643 0.551225 H\n0.327357 0.163679 0.551225 H\n0.836321 0.163679 0.948775 H\n0.836321 0.672643 0.948775 H\n0.327357 0.163679 0.948775 H\n0.163679 0.836321 0.051225 H\n0.163679 0.327357 0.051225 H\n0.672643 0.836321 0.051225 H\n0.502162 0.497838 0.839523 H\n0.502162 0.004323 0.839523 H\n0.995677 0.497838 0.839523 H\n0.497838 0.502162 0.160477 H\n0.497838 0.995677 0.160477 H\n0.004323 0.502162 0.160477 H\n0.497838 0.502162 0.339523 H\n0.497838 0.995677 0.339523 H\n0.004323 0.502162 0.339523 H\n0.502162 0.497838 0.660477 H\n0.502162 0.004323 0.660477 H\n0.995677 0.497838 0.660477 H\n0.000000 0.000000 0.250000 H\n0.000000 0.000000 0.750000 H\n0.333333 0.666667 0.395670 Os\n0.666667 0.333333 0.604330 Os\n0.666667 0.333333 0.895670 Os\n0.333333 0.666667 0.104330 Os\n",
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