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{
"id": "mp-1105528",
"created_at": "2022-09-04T14:39:06.877871Z",
"structure_string": "Pr5 As2 Cl1 O10\n1.0\n2.891480 6.317689 0.000000\n-2.891480 6.317689 0.000000\n0.000000 4.116406 8.246483\nPr As Cl O\n5 2 1 10\ndirect\n0.000000 0.000000 0.000000 Pr\n0.252237 0.252237 0.129253 Pr\n0.747763 0.747763 0.870747 Pr\n0.499763 0.499763 0.708034 Pr\n0.500237 0.500237 0.291966 Pr\n0.215353 0.215353 0.609422 As\n0.784647 0.784647 0.390578 As\n0.000000 0.000000 0.500000 Cl\n0.866732 0.374181 0.083799 O\n0.374181 0.866732 0.083799 O\n0.133268 0.625819 0.916201 O\n0.625819 0.133268 0.916201 O\n0.359003 0.359003 0.603296 O\n0.640997 0.640997 0.396704 O\n0.092925 0.623832 0.246473 O\n0.623832 0.092925 0.246473 O\n0.907075 0.376168 0.753527 O\n0.376168 0.907075 0.753527 O\n",
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{
"id": "mp-865951",
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"structure_string": "Ac2 Ir1 Au1\n1.0\n0.000000 3.808107 3.808107\n3.808107 0.000000 3.808107\n3.808107 3.808107 0.000000\nAc Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 Ac\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
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"formula_full": "Ac2 Ir1 Au1",
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"updated_at": "2021-11-28T01:34:37.308000Z",
"spacegroup": 225
},
{
"id": "mp-1216783",
"created_at": "2022-09-04T14:39:06.896548Z",
"structure_string": "U4 Fe6 Si2\n1.0\n-2.561925 -4.468701 0.000000\n-5.123850 0.000000 0.000000\n0.000000 0.000000 -7.447170\nU Fe Si\n4 6 2\ndirect\n0.334798 0.332601 0.565968 U\n0.665202 0.667399 0.434032 U\n0.665202 0.667399 0.065968 U\n0.334798 0.332601 0.934032 U\n0.833144 0.334414 0.750000 Fe\n0.333617 0.833191 0.750000 Fe\n0.833144 0.832441 0.750000 Fe\n0.166856 0.665586 0.250000 Fe\n0.666383 0.166809 0.250000 Fe\n0.166856 0.167559 0.250000 Fe\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n",
"nsites": 12,
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"elements": [
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"density": 13.081918873642419,
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"volume": 170.51750608169118,
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"formula_full": "U4 Fe6 Si2",
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"formula_anonymous": "AB2C3",
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},
{
"id": "mp-766021",
"created_at": "2022-09-04T14:39:07.872780Z",
"structure_string": "K4 H4 I8 O24\n1.0\n7.538554 0.000000 0.000000\n0.000000 8.719334 0.000000\n0.000000 4.012627 9.909809\nK H I O\n4 4 8 24\ndirect\n0.752455 0.839956 0.798323 K\n0.747545 0.339956 0.798323 K\n0.252455 0.660044 0.201677 K\n0.247545 0.160044 0.201677 K\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n0.302931 0.572754 0.873867 I\n0.197069 0.072754 0.873867 I\n0.065260 0.795521 0.506054 I\n0.565260 0.704479 0.493946 I\n0.434740 0.295521 0.506054 I\n0.934740 0.204479 0.493946 I\n0.802931 0.927246 0.126133 I\n0.697069 0.427246 0.126133 I\n0.452594 0.685324 0.941839 O\n0.842634 0.511931 0.971850 O\n0.047406 0.185324 0.941839 O\n0.153206 0.734307 0.770099 O\n0.657366 0.011931 0.971850 O\n0.543075 0.649833 0.676235 O\n0.346794 0.234307 0.770099 O\n0.858217 0.885799 0.539869 O\n0.971460 0.580097 0.569595 O\n0.956925 0.149833 0.676235 O\n0.471460 0.919903 0.430405 O\n0.641783 0.385799 0.539869 O\n0.358217 0.614201 0.460131 O\n0.528540 0.080097 0.569595 O\n0.043075 0.850167 0.323765 O\n0.028540 0.419903 0.430405 O\n0.141783 0.114201 0.460131 O\n0.653206 0.765693 0.229901 O\n0.456925 0.350167 0.323765 O\n0.342634 0.988069 0.028150 O\n0.846794 0.265693 0.229901 O\n0.952594 0.814676 0.058161 O\n0.157366 0.488069 0.028150 O\n0.547406 0.314676 0.058161 O\n",
"nsites": 40,
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"elements": [
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"I",
"O"
],
"chemical_system": "H-I-K-O",
"density": 3.975928577255547,
"density_atomic": 0.06140777237807052,
"volume": 651.3833420585779,
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"formula_full": "K4 H4 I8 O24",
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"energy": -195.04922315,
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"spacegroup": 14
},
{
"id": "mp-1203849",
"created_at": "2022-09-04T14:39:07.278830Z",
"structure_string": "Ga16 Sb14 Se16 Cl58\n1.0\n11.141573 0.000000 0.000000\n5.302989 15.065196 0.000000\n2.048856 2.934804 19.218280\nGa Sb Se Cl\n16 14 16 58\ndirect\n0.791446 0.373050 0.587427 Ga\n0.208554 0.626950 0.412573 Ga\n0.960521 0.272160 0.997966 Ga\n0.039479 0.727840 0.002034 Ga\n0.636930 0.601637 0.903209 Ga\n0.363070 0.398363 0.096791 Ga\n0.568557 0.798319 0.747963 Ga\n0.431443 0.201681 0.252037 Ga\n0.416746 0.833243 0.496500 Ga\n0.583254 0.166757 0.503500 Ga\n0.775868 0.833267 0.495744 Ga\n0.224132 0.166733 0.504256 Ga\n0.683914 0.047189 0.979419 Ga\n0.316086 0.952811 0.020581 Ga\n0.873048 0.111996 0.811366 Ga\n0.126952 0.888004 0.188634 Ga\n0.220263 0.486951 0.732229 Sb\n0.779737 0.513049 0.267771 Sb\n0.269040 0.706726 0.788632 Sb\n0.730960 0.293274 0.211368 Sb\n0.127097 0.722507 0.611651 Sb\n0.872903 0.277493 0.388349 Sb\n0.939718 0.702668 0.790113 Sb\n0.060282 0.297332 0.209887 Sb\n0.150563 0.258389 0.711621 Sb\n0.849437 0.741611 0.288379 Sb\n0.285794 0.274077 0.882016 Sb\n0.714206 0.725923 0.117984 Sb\n0.499013 0.256569 0.710763 Sb\n0.500987 0.743431 0.289237 Sb\n0.155976 0.580506 0.845155 Se\n0.844024 0.419494 0.154845 Se\n0.060225 0.818419 0.721245 Se\n0.939775 0.181581 0.278755 Se\n0.345483 0.631623 0.675290 Se\n0.654517 0.368377 0.324710 Se\n0.978581 0.625963 0.676903 Se\n0.021419 0.374037 0.323097 Se\n0.085014 0.377296 0.805423 Se\n0.914986 0.622704 0.194577 Se\n0.357972 0.156629 0.788147 Se\n0.642028 0.843371 0.211853 Se\n0.299876 0.338159 0.632867 Se\n0.700124 0.661841 0.367133 Se\n0.430271 0.371192 0.806700 Se\n0.569729 0.628808 0.193300 Se\n0.597877 0.419900 0.638892 Cl\n0.402123 0.580100 0.361108 Cl\n0.858958 0.228261 0.592970 Cl\n0.141042 0.771739 0.407030 Cl\n0.779289 0.438090 0.475984 Cl\n0.220711 0.561910 0.524016 Cl\n0.920814 0.420625 0.638537 Cl\n0.079186 0.579375 0.361463 Cl\n0.972184 0.188305 0.103271 Cl\n0.027816 0.811695 0.896729 Cl\n0.079423 0.184100 0.922624 Cl\n0.920577 0.815900 0.077376 Cl\n0.762049 0.334065 0.976625 Cl\n0.237951 0.665935 0.023375 Cl\n0.062252 0.368713 0.000099 Cl\n0.937748 0.631287 0.999901 Cl\n0.626564 0.588698 0.015213 Cl\n0.373436 0.411302 0.984787 Cl\n0.829315 0.547502 0.856942 Cl\n0.170685 0.452498 0.143058 Cl\n0.504654 0.552981 0.858946 Cl\n0.495346 0.447019 0.141054 Cl\n0.572718 0.756584 0.869899 Cl\n0.427282 0.243416 0.130101 Cl\n0.704060 0.872131 0.726126 Cl\n0.295940 0.127869 0.273874 Cl\n0.631252 0.674144 0.705679 Cl\n0.368748 0.325856 0.294321 Cl\n0.371043 0.878391 0.730717 Cl\n0.628957 0.121609 0.269283 Cl\n0.242996 0.887688 0.559456 Cl\n0.757004 0.112312 0.440544 Cl\n0.470737 0.689103 0.504571 Cl\n0.529263 0.310897 0.495429 Cl\n0.414303 0.902135 0.389871 Cl\n0.585697 0.097865 0.610129 Cl\n0.569736 0.869704 0.549539 Cl\n0.430264 0.130296 0.450461 Cl\n0.875666 0.891649 0.554583 Cl\n0.124334 0.108351 0.445417 Cl\n0.856538 0.688971 0.506286 Cl\n0.143462 0.311029 0.493714 Cl\n0.747723 0.897389 0.387786 Cl\n0.252277 0.102611 0.612214 Cl\n0.700054 0.047263 0.088314 Cl\n0.299946 0.952737 0.911686 Cl\n0.651037 0.931505 0.952264 Cl\n0.348963 0.068495 0.047736 Cl\n0.565073 0.179277 0.926412 Cl\n0.434927 0.820723 0.073588 Cl\n0.883936 0.050832 0.929353 Cl\n0.116064 0.949168 0.070647 Cl\n0.067701 0.055906 0.770622 Cl\n0.932299 0.944094 0.229378 Cl\n0.736582 0.061965 0.773601 Cl\n0.263418 0.938035 0.226399 Cl\n0.811873 0.257747 0.795725 Cl\n0.188127 0.742253 0.204275 Cl\n",
"nsites": 104,
"nelements": 4,
"elements": [
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"Cl"
],
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"density": 3.1606068707504154,
"density_atomic": 0.0322401850862451,
"volume": 3225.7879327240707,
"volume_molar": 18.678989416128623,
"formula_full": "Ga16 Sb14 Se16 Cl58",
"formula_reduced": "Ga8Sb7Se8Cl29",
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"energy": -403.63801228,
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"spacegroup": 2
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{
"id": "mp-625254",
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"structure_string": "P8 H24 O24\n1.0\n7.535753 0.000000 0.000000\n0.000000 6.963281 0.000000\n0.000000 6.897793 12.176293\nP H O\n8 24 24\ndirect\n0.772118 0.402858 0.618943 P\n0.737309 0.171676 0.364180 P\n0.227882 0.402858 0.118943 P\n0.262691 0.171676 0.864180 P\n0.701754 0.567964 0.895191 P\n0.830066 0.818910 0.127787 P\n0.298246 0.567964 0.395191 P\n0.169934 0.818910 0.627787 P\n0.479188 0.436369 0.545346 H\n0.465445 0.235981 0.686562 H\n0.019828 0.132798 0.315245 H\n0.520812 0.436369 0.045346 H\n0.534555 0.235981 0.186562 H\n0.980172 0.132798 0.815245 H\n0.796398 0.018548 0.728423 H\n0.679681 0.955652 0.281325 H\n0.203602 0.018548 0.228423 H\n0.320319 0.955652 0.781325 H\n0.955596 0.479002 0.479548 H\n0.768229 0.875982 0.526328 H\n0.044404 0.479002 0.979548 H\n0.231771 0.875982 0.026328 H\n0.807192 0.705099 0.726514 H\n0.713208 0.592293 0.293743 H\n0.192808 0.705099 0.226514 H\n0.286792 0.592293 0.793743 H\n0.715273 0.223098 0.929126 H\n0.824382 0.585421 0.059207 H\n0.284727 0.223098 0.429126 H\n0.175618 0.585421 0.559207 H\n0.553916 0.946355 0.046972 H\n0.446084 0.946355 0.546972 H\n0.545979 0.327869 0.613483 O\n0.933258 0.068803 0.377541 O\n0.454021 0.327869 0.113483 O\n0.066742 0.068803 0.877541 O\n0.826067 0.167478 0.722069 O\n0.637848 0.094158 0.280153 O\n0.173933 0.167478 0.222069 O\n0.362152 0.094158 0.780153 O\n0.828080 0.402261 0.510195 O\n0.669510 0.977202 0.486982 O\n0.171920 0.402261 0.010195 O\n0.330490 0.977202 0.986982 O\n0.740128 0.769328 0.764616 O\n0.747904 0.750103 0.251199 O\n0.259872 0.769328 0.264616 O\n0.252096 0.750103 0.751199 O\n0.725505 0.373657 0.863148 O\n0.780210 0.593355 0.128017 O\n0.274495 0.373657 0.363148 O\n0.219790 0.593355 0.628017 O\n0.871189 0.564164 0.961640 O\n0.678151 0.995363 0.047223 O\n0.128811 0.564164 0.461640 O\n0.321849 0.995363 0.547223 O\n",
"nsites": 56,
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],
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"volume": 638.9335105425263,
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"formula_full": "P8 H24 O24",
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"spacegroup": 7
},
{
"id": "mp-1218968",
"created_at": "2022-09-04T14:39:07.296211Z",
"structure_string": "Sm1 Sb1 Pt1\n1.0\n0.000000 3.476643 3.476643\n3.476643 0.000000 3.476643\n3.476643 3.476643 0.000000\nSm Sb Pt\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 3,
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"elements": [
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"density": 9.23092797094404,
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"volume": 84.04469155363205,
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"formula_full": "Sm1 Sb1 Pt1",
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"spacegroup": 216
},
{
"id": "mp-1192566",
"created_at": "2022-09-04T14:39:06.945951Z",
"structure_string": "V2 Pb4 Se4 Cl2 O16\n1.0\n0.000000 -5.385967 0.000000\n-7.911469 0.000000 3.193180\n0.043841 0.000000 -10.988193\nV Pb Se Cl O\n2 4 4 2 16\ndirect\n0.965653 0.348762 0.943424 V\n0.465653 0.651238 0.056576 V\n0.435593 0.178418 0.187026 Pb\n0.935593 0.821582 0.812974 Pb\n0.980137 0.295827 0.501365 Pb\n0.480137 0.704173 0.498635 Pb\n0.474694 0.126594 0.808554 Se\n0.974694 0.873406 0.191446 Se\n0.986144 0.491908 0.274385 Se\n0.486144 0.508092 0.725615 Se\n0.495668 0.124251 0.446608 Cl\n0.995668 0.875749 0.553392 Cl\n0.702636 0.177907 0.936378 O\n0.202636 0.822093 0.063622 O\n0.206146 0.132112 0.898095 O\n0.706146 0.867888 0.101905 O\n0.523567 0.912623 0.741857 O\n0.023567 0.087377 0.258143 O\n0.206850 0.441952 0.372327 O\n0.706850 0.558048 0.627673 O\n0.724977 0.423001 0.331476 O\n0.224977 0.576999 0.668524 O\n0.058337 0.326988 0.127923 O\n0.558337 0.673012 0.872077 O\n0.776251 0.524338 0.031929 O\n0.276251 0.475662 0.968071 O\n0.926858 0.327162 0.787649 O\n0.426858 0.672838 0.212351 O\n",
"nsites": 28,
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"Se",
"Cl",
"O"
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