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{
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{
"id": "mp-1213948",
"created_at": "2022-09-04T14:42:48.959718Z",
"structure_string": "Ca4 Zn4 Pd4\n1.0\n4.490675 0.000000 0.000000\n0.000000 7.163688 0.000000\n0.000000 0.000000 7.696198\nCa Zn Pd\n4 4 4\ndirect\n0.250000 0.511493 0.192648 Ca\n0.750000 0.488507 0.807352 Ca\n0.750000 0.988507 0.692648 Ca\n0.250000 0.011493 0.307352 Ca\n0.250000 0.665812 0.576021 Zn\n0.750000 0.334188 0.423979 Zn\n0.750000 0.834188 0.076021 Zn\n0.250000 0.165812 0.923979 Zn\n0.250000 0.792595 0.897855 Pd\n0.750000 0.207405 0.102145 Pd\n0.750000 0.707405 0.397855 Pd\n0.250000 0.292595 0.602145 Pd\n",
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"spacegroup": 62
},
{
"id": "mp-1068908",
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"structure_string": "Ce1 Ge2 Au2\n1.0\n-2.218622 2.218622 5.274264\n2.218622 -2.218622 5.274264\n2.218622 2.218622 -5.274264\nCe Ge Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.614865 0.614865 0.000000 Ge\n0.385135 0.385135 0.000000 Ge\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n",
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"spacegroup": 139
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{
"id": "mp-1519538",
"created_at": "2022-09-04T14:42:49.046388Z",
"structure_string": "Ba8 Pr4 Zr4 O24\n1.0\n8.854182 0.000000 0.000000\n0.000000 8.854182 0.000000\n0.000000 0.000000 8.854182\nBa Pr Zr O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 -0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Pr\n0.750000 0.250000 0.250000 Pr\n0.250000 0.750000 0.250000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.250000 0.250000 Zr\n0.250000 0.750000 0.750000 Zr\n0.750000 0.250000 0.750000 Zr\n0.750000 0.750000 0.250000 Zr\n0.225313 0.278129 0.486806 O\n0.225313 0.721871 0.513194 O\n0.774687 0.278129 0.513194 O\n0.774687 0.721871 0.486806 O\n0.278129 0.486806 0.225313 O\n0.721871 0.513194 0.225313 O\n0.278129 0.513194 0.774687 O\n0.721871 0.486806 0.774687 O\n0.486806 0.225313 0.278129 O\n0.513194 0.225313 0.721871 O\n0.513194 0.774687 0.278129 O\n0.486806 0.774687 0.721871 O\n0.274687 0.221871 0.013194 O\n0.274687 0.778129 0.986806 O\n0.725313 0.221871 0.986806 O\n0.725313 0.778129 0.013194 O\n0.221871 0.013194 0.274687 O\n0.778129 0.986806 0.274687 O\n0.221871 0.986806 0.725313 O\n0.778129 0.013194 0.725313 O\n0.013194 0.274687 0.221871 O\n0.986806 0.274687 0.778129 O\n0.986806 0.725313 0.221871 O\n0.013194 0.725313 0.778129 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Ba8 Pr4 Zr4 O24",
"formula_reduced": "Ba2PrZrO6",
"formula_anonymous": "ABC2D6",
"energy": -318.72981504,
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"updated_at": "2021-11-28T01:35:50.297000Z",
"spacegroup": 201
},
{
"id": "mp-1215712",
"created_at": "2022-09-04T14:42:49.065331Z",
"structure_string": "Zr4 Cr2 Fe6\n1.0\n2.462341 -4.333790 0.000000\n2.462341 4.333790 0.000000\n0.000000 0.000000 8.252636\nZr Cr Fe\n4 2 6\ndirect\n0.334408 0.665592 0.189451 Zr\n0.666724 0.333276 0.314816 Zr\n0.666724 0.333276 0.685184 Zr\n0.334408 0.665592 0.810549 Zr\n0.829224 0.661433 0.000000 Cr\n0.338567 0.170776 0.000000 Cr\n0.830649 0.169351 0.000000 Fe\n0.167103 0.333299 0.500000 Fe\n0.666701 0.832897 0.500000 Fe\n0.166555 0.833445 0.500000 Fe\n0.999421 0.000579 0.248438 Fe\n0.999421 0.000579 0.751562 Fe\n",
"nsites": 12,
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"elements": [
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],
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"density": 7.579556964672777,
"density_atomic": 0.06813064503423955,
"volume": 176.1321941685612,
"volume_molar": 8.839107213756055,
"formula_full": "Zr4 Cr2 Fe6",
"formula_reduced": "Zr2CrFe3",
"formula_anonymous": "AB2C3",
"energy": -106.61645363,
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"updated_at": "2021-11-28T01:36:01.153000Z",
"spacegroup": 38
},
{
"id": "mp-1018056",
"created_at": "2022-09-04T14:42:49.194404Z",
"structure_string": "Hf2 Ni2\n1.0\n1.618893 -4.887097 0.000000\n1.618893 4.887097 0.000000\n0.000000 0.000000 4.085793\nHf Ni\n2 2\ndirect\n0.859683 0.140317 0.750000 Hf\n0.140317 0.859683 0.250000 Hf\n0.583711 0.416289 0.750000 Ni\n0.416289 0.583711 0.250000 Ni\n",
"nsites": 4,
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"elements": [
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"density": 12.18394482113595,
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"volume": 64.65103173576162,
"volume_molar": 9.73344033479959,
"formula_full": "Hf2 Ni2",
"formula_reduced": "HfNi",
"formula_anonymous": "AB",
"energy": -33.55125628,
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"spacegroup": 63
},
{
"id": "mp-1333722",
"created_at": "2022-09-04T14:42:49.209843Z",
"structure_string": "Mn13 Fe11 O32\n1.0\n-6.068018 0.000000 0.000000\n3.017417 5.376384 0.000000\n-0.087643 -2.823320 -20.158097\nMn Fe O\n13 11 32\ndirect\n0.094470 0.906637 0.281288 Mn\n0.746005 0.243620 0.249846 Mn\n0.125499 0.380040 0.375225 Mn\n0.155468 0.848626 0.469716 Mn\n0.404229 0.590137 0.219261 Mn\n0.844532 0.151374 0.530284 Mn\n0.253995 0.756380 0.750154 Mn\n0.874501 0.619960 0.624775 Mn\n0.905530 0.093363 0.718712 Mn\n0.348614 0.663174 0.031011 Mn\n0.595771 0.409863 0.780739 Mn\n0.000000 0.000000 0.000000 Mn\n0.651386 0.336826 0.968989 Mn\n0.624044 0.875524 0.375558 Fe\n0.627312 0.378598 0.374984 Fe\n0.375956 0.124476 0.624442 Fe\n0.372688 0.621402 0.625016 Fe\n0.500000 0.500000 0.500000 Fe\n0.122622 0.872796 0.874587 Fe\n0.121870 0.372985 0.874847 Fe\n0.624557 0.873372 0.874945 Fe\n0.375443 0.126628 0.125055 Fe\n0.878130 0.627015 0.125153 Fe\n0.877378 0.127204 0.125413 Fe\n0.322886 0.229241 0.433822 O\n0.346915 0.692046 0.438372 O\n0.902387 0.066283 0.310872 O\n0.931779 0.534460 0.319575 O\n0.473650 0.089424 0.316423 O\n0.221293 0.332899 0.566694 O\n0.816826 0.188455 0.426894 O\n0.778707 0.667101 0.433306 O\n0.183174 0.811545 0.573106 O\n0.434172 0.564008 0.323114 O\n0.068221 0.465540 0.680425 O\n0.097613 0.933717 0.689128 O\n0.653085 0.307954 0.561628 O\n0.677114 0.770759 0.566178 O\n0.304029 0.677764 0.927716 O\n0.565828 0.435992 0.676886 O\n0.976980 0.586888 0.814915 O\n0.944512 0.070153 0.821962 O\n0.526350 0.910576 0.683577 O\n0.268822 0.160620 0.935308 O\n0.818171 0.707722 0.929394 O\n0.825603 0.161013 0.935470 O\n0.420115 0.585554 0.813426 O\n0.429358 0.038796 0.820215 O\n0.181829 0.292278 0.070606 O\n0.174397 0.838987 0.064530 O\n0.731178 0.839380 0.064692 O\n0.055488 0.929847 0.178038 O\n0.023020 0.413112 0.185085 O\n0.695971 0.322236 0.072284 O\n0.570642 0.961204 0.179785 O\n0.579885 0.414446 0.186574 O\n",
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"elements": [
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"density": 4.6471988931038295,
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"volume": 657.6376534578762,
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"formula_full": "Mn13 Fe11 O32",
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"energy": -462.97383782,
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"updated_at": "2021-11-28T01:35:48.501000Z",
"spacegroup": 2
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{
"id": "mp-2811",
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"structure_string": "Mo8 N8\n1.0\n2.886140 -4.998941 0.000000\n2.886140 4.998941 0.000000\n0.000000 0.000000 5.678102\nMo N\n8 8\ndirect\n0.512247 0.487753 0.747632 Mo\n0.024495 0.512247 0.247632 Mo\n0.487753 0.975505 0.247632 Mo\n0.512247 0.024495 0.747632 Mo\n0.487753 0.512247 0.247632 Mo\n0.975505 0.487753 0.747632 Mo\n0.000000 0.000000 0.258122 Mo\n0.000000 0.000000 0.758122 Mo\n0.166319 0.332638 0.992288 N\n0.332638 0.166319 0.492288 N\n0.833681 0.667362 0.492288 N\n0.833681 0.166319 0.492288 N\n0.666667 0.333333 0.022118 N\n0.166319 0.833681 0.992288 N\n0.667362 0.833681 0.992288 N\n0.333333 0.666667 0.522118 N\n",
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"formula_full": "Mo8 N8",
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{
"id": "mp-19285",
"created_at": "2022-09-04T14:42:48.961241Z",
"structure_string": "Ba2 Fe4 O8\n1.0\n2.752352 -4.767213 0.000000\n2.752352 4.767213 0.000000\n0.000000 0.000000 9.244761\nBa Fe O\n2 4 8\ndirect\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.333333 0.666667 0.452280 Fe\n0.666667 0.333333 0.952280 Fe\n0.666667 0.333333 0.547720 Fe\n0.333333 0.666667 0.047720 Fe\n0.672216 0.000000 0.500000 O\n0.672216 0.672216 0.000000 O\n0.000000 0.327784 0.000000 O\n0.000000 0.672216 0.500000 O\n0.327784 0.327784 0.500000 O\n0.327784 0.000000 0.000000 O\n0.333333 0.666667 0.250000 O\n0.666667 0.333333 0.750000 O\n",
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"formula_full": "Ba2 Fe4 O8",
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"updated_at": "2021-11-28T01:35:52.214000Z",
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{
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"structure_string": "Dy4 Ge4 Pt4\n1.0\n4.373606 0.000000 0.000000\n0.000000 7.033615 0.000000\n0.000000 0.000000 7.651540\nDy Ge Pt\n4 4 4\ndirect\n0.750000 0.502446 0.796533 Dy\n0.250000 0.997554 0.296533 Dy\n0.750000 0.002446 0.703467 Dy\n0.250000 0.497554 0.203467 Dy\n0.250000 0.810553 0.911650 Ge\n0.250000 0.310553 0.588350 Ge\n0.750000 0.189447 0.088350 Ge\n0.750000 0.689447 0.411650 Ge\n0.250000 0.705153 0.585031 Pt\n0.250000 0.205153 0.914969 Pt\n0.750000 0.794847 0.085031 Pt\n0.750000 0.294847 0.414969 Pt\n",
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],
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{
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"structure_string": "K20 Hg28\n1.0\n8.527231 0.000000 0.000000\n0.000000 10.318978 0.000000\n0.000000 0.000000 19.810313\nK Hg\n20 28\ndirect\n0.250000 0.105832 0.588282 K\n0.750000 0.894168 0.411718 K\n0.750000 0.105832 0.911718 K\n0.250000 0.894168 0.088282 K\n0.250000 0.994454 0.890542 K\n0.750000 0.005546 0.109458 K\n0.750000 0.994454 0.609458 K\n0.250000 0.005546 0.390542 K\n0.250000 0.815206 0.709384 K\n0.750000 0.184794 0.290616 K\n0.750000 0.815206 0.790616 K\n0.250000 0.184794 0.209385 K\n0.250000 0.479163 0.516515 K\n0.750000 0.520837 0.483485 K\n0.750000 0.479163 0.983485 K\n0.250000 0.520837 0.016515 K\n0.250000 0.427090 0.727870 K\n0.750000 0.572910 0.272130 K\n0.750000 0.427090 0.772130 K\n0.250000 0.572910 0.227870 K\n0.567189 0.370046 0.143024 Hg\n0.067189 0.629954 0.856976 Hg\n0.432811 0.370046 0.356976 Hg\n0.932811 0.629954 0.643024 Hg\n0.432811 0.629954 0.856976 Hg\n0.932811 0.370046 0.143024 Hg\n0.567189 0.629954 0.643024 Hg\n0.067189 0.370046 0.356976 Hg\n0.068851 0.679643 0.380914 Hg\n0.568851 0.320357 0.619086 Hg\n0.931149 0.679643 0.119086 Hg\n0.431149 0.320357 0.880914 Hg\n0.931149 0.320357 0.619086 Hg\n0.431149 0.679643 0.380914 Hg\n0.068851 0.320357 0.880914 Hg\n0.568851 0.679643 0.119086 Hg\n0.564961 0.196429 0.471581 Hg\n0.064961 0.803571 0.528419 Hg\n0.435039 0.196429 0.028419 Hg\n0.935039 0.803571 0.971581 Hg\n0.435039 0.803571 0.528419 Hg\n0.935039 0.196429 0.471581 Hg\n0.564961 0.803571 0.971581 Hg\n0.064961 0.196429 0.028419 Hg\n0.500000 0.874427 0.250000 Hg\n0.000000 0.125573 0.750000 Hg\n0.500000 0.125573 0.750000 Hg\n0.000000 0.874427 0.250000 Hg\n",
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"formula_full": "K20 Hg28",
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{
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],
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"formula_full": "Sc3 In1 P4",
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{
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"structure_string": "Ba4 Zn4 Se8 O24\n1.0\n16.779551 0.000000 0.000000\n0.000000 5.654310 0.000000\n0.000000 4.774283 7.268680\nBa Zn Se O\n4 4 8 24\ndirect\n0.782395 0.515836 0.850164 Ba\n0.717605 0.515836 0.350164 Ba\n0.217605 0.484164 0.149836 Ba\n0.282395 0.484164 0.649836 Ba\n0.578929 0.755277 0.594540 Zn\n0.921071 0.755277 0.094540 Zn\n0.421071 0.244723 0.405460 Zn\n0.078929 0.244723 0.905460 Zn\n0.867911 0.043464 0.334048 Se\n0.632089 0.043464 0.834048 Se\n0.132089 0.956536 0.665952 Se\n0.367911 0.956536 0.165952 Se\n0.434079 0.792454 0.829805 Se\n0.065921 0.792454 0.329805 Se\n0.565921 0.207546 0.170195 Se\n0.934079 0.207546 0.670195 Se\n0.851472 0.409255 0.189320 O\n0.648528 0.409255 0.689320 O\n0.148528 0.590745 0.810680 O\n0.351472 0.590745 0.310680 O\n0.782495 0.947096 0.457379 O\n0.717505 0.947096 0.957379 O\n0.217505 0.052904 0.542621 O\n0.282495 0.052904 0.042621 O\n0.848585 0.949460 0.176599 O\n0.651415 0.949460 0.676599 O\n0.151415 0.050540 0.823401 O\n0.348585 0.050540 0.323401 O\n0.410519 0.143324 0.663363 O\n0.089481 0.143324 0.163363 O\n0.589481 0.856676 0.336637 O\n0.910519 0.856676 0.836637 O\n0.345120 0.624539 0.895470 O\n0.154880 0.624539 0.395470 O\n0.654880 0.375461 0.104530 O\n0.845120 0.375461 0.604530 O\n0.468428 0.692669 0.683782 O\n0.031572 0.692669 0.183782 O\n0.531572 0.307331 0.316218 O\n0.968428 0.307331 0.816218 O\n",
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],
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"volume": 689.6289751640892,
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"formula_full": "Ba4 Zn4 Se8 O24",
"formula_reduced": "BaZn(SeO3)2",
"formula_anonymous": "ABC2D6",
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}
]
}