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{
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{
"id": "mp-1097569",
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"structure_string": "Zr2 Nb1 Pt1\n1.0\n-4.793933 5.746459 8.137670\n4.793933 -5.746459 8.137670\n4.793933 5.746459 -8.137670\nZr Nb Pt\n2 1 1\ndirect\n0.000000 0.245173 0.245173 Zr\n0.000000 0.754827 0.754827 Zr\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Pt\n",
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{
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{
"id": "mp-1186353",
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"formula_full": "Nd6 Np2",
"formula_reduced": "Nd3Np",
"formula_anonymous": "AB3",
"energy": -51.30567852,
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"spacegroup": 194
},
{
"id": "mp-548402",
"created_at": "2022-09-04T14:39:09.964677Z",
"structure_string": "Na1 W2 Br6 O2\n1.0\n3.722999 0.000000 0.843999\n1.363802 8.541736 2.617412\n-0.090192 0.318271 9.031187\nNa W Br O\n1 2 6 2\ndirect\n0.500000 0.500066 0.499933 Na\n0.000000 0.138629 0.861371 W\n0.000000 0.861324 0.138676 W\n0.121288 0.200433 0.556991 Br\n0.852207 0.147785 0.147802 Br\n0.878712 0.443008 0.799568 Br\n0.878681 0.799613 0.443025 Br\n0.121318 0.556976 0.200387 Br\n0.147793 0.852199 0.852215 Br\n0.500000 0.861842 0.138158 O\n0.500000 0.138125 0.861875 O\n",
"nsites": 11,
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"elements": [
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"O"
],
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"density": 5.253884027796089,
"density_atomic": 0.038580954177596036,
"volume": 285.1147731952078,
"volume_molar": 15.609102699427423,
"formula_full": "Na1 W2 Br6 O2",
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"formula_anonymous": "AB2C2D6",
"energy": -60.387618,
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"updated_at": "2021-11-28T01:34:33.537000Z",
"spacegroup": 71
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{
"id": "mp-560717",
"created_at": "2022-09-04T14:39:09.496019Z",
"structure_string": "Ag12 C6 O18\n1.0\n4.690893 -8.124864 0.000000\n4.690893 8.124864 0.000000\n0.000000 0.000000 6.542503\nAg C O\n12 6 18\ndirect\n0.025048 0.677680 0.498336 Ag\n0.974952 0.652632 0.998336 Ag\n0.322320 0.347368 0.498336 Ag\n0.308823 0.972800 0.278403 Ag\n0.027200 0.336023 0.278403 Ag\n0.663977 0.691177 0.278403 Ag\n0.691177 0.663977 0.778403 Ag\n0.652632 0.974952 0.498336 Ag\n0.972800 0.308823 0.778403 Ag\n0.336023 0.027200 0.778403 Ag\n0.347368 0.322320 0.998336 Ag\n0.677680 0.025048 0.998336 Ag\n0.000000 0.000000 0.883747 C\n0.333333 0.666667 0.719974 C\n0.666667 0.333333 0.219974 C\n0.000000 0.000000 0.383747 C\n0.666667 0.333333 0.713571 C\n0.333333 0.666667 0.213571 C\n0.920049 0.840251 0.383578 O\n0.423994 0.826189 0.214104 O\n0.402195 0.576006 0.214104 O\n0.730370 0.237679 0.222181 O\n0.576006 0.402195 0.714104 O\n0.840251 0.920049 0.883578 O\n0.762321 0.492691 0.222181 O\n0.920202 0.079951 0.383578 O\n0.079798 0.159749 0.883578 O\n0.597805 0.173811 0.714104 O\n0.173811 0.597805 0.214104 O\n0.826189 0.423994 0.714104 O\n0.079951 0.920202 0.883578 O\n0.507309 0.269630 0.222181 O\n0.269630 0.507309 0.722181 O\n0.159749 0.079798 0.383578 O\n0.237679 0.730370 0.722181 O\n0.492691 0.762321 0.722181 O\n",
"nsites": 36,
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"elements": [
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"C",
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"chemical_system": "Ag-C-O",
"density": 5.508874943164984,
"density_atomic": 0.07218665996869106,
"volume": 498.70710205478395,
"volume_molar": 8.342456573848873,
"formula_full": "Ag12 C6 O18",
"formula_reduced": "Ag2CO3",
"formula_anonymous": "AB2C3",
"energy": -216.82329802,
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"updated_at": "2021-11-28T01:34:30.421000Z",
"spacegroup": 159
},
{
"id": "mp-1186007",
"created_at": "2022-09-04T14:39:09.502353Z",
"structure_string": "Na3 Ti1\n1.0\n4.904536 0.000000 0.000000\n0.000000 4.904536 0.000000\n0.000000 0.000000 4.904536\nNa Ti\n3 1\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Ti\n",
"nsites": 4,
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"density": 1.6444972129448103,
"density_atomic": 0.03390519225501655,
"volume": 117.97603063018076,
"volume_molar": 17.7617065690255,
"formula_full": "Na3 Ti1",
"formula_reduced": "Na3Ti",
"formula_anonymous": "AB3",
"energy": -8.59292291,
"energy_per_atom": -2.1482307275,
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"updated_at": "2021-11-28T01:34:24.503000Z",
"spacegroup": 221
},
{
"id": "mp-1188531",
"created_at": "2022-09-04T14:39:09.503938Z",
"structure_string": "Zr10 Cu2 Pb6\n1.0\n4.401675 -7.623924 0.000000\n4.401675 7.623924 0.000000\n0.000000 0.000000 5.943100\nZr Cu Pb\n10 2 6\ndirect\n0.666667 0.333333 0.500000 Zr\n0.333333 0.666667 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.741405 0.741405 0.250000 Zr\n0.258595 0.000000 0.250000 Zr\n0.000000 0.258595 0.250000 Zr\n0.258595 0.258595 0.750000 Zr\n0.741405 0.000000 0.750000 Zr\n0.000000 0.741405 0.750000 Zr\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.386791 0.386791 0.250000 Pb\n0.613209 0.000000 0.250000 Pb\n0.000000 0.613209 0.250000 Pb\n0.613209 0.613209 0.750000 Pb\n0.386791 0.000000 0.750000 Pb\n0.000000 0.386791 0.750000 Pb\n",
"nsites": 18,
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"elements": [
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"density": 9.50224901727844,
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"volume": 398.87752361284674,
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"formula_full": "Zr10 Cu2 Pb6",
"formula_reduced": "Zr5CuPb3",
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{
"id": "mp-1838903",
"created_at": "2022-09-04T14:39:09.506684Z",
"structure_string": "Ba2 Ca3 Tl2 Cr4 O12\n1.0\n3.940392 0.000000 -0.362843\n-0.033411 3.940250 -0.362843\n0.073954 0.074584 22.380403\nBa Ca Tl Cr O\n2 3 2 4 12\ndirect\n0.160818 0.160818 0.321634 Ba\n0.839182 0.839182 0.678366 Ba\n0.077089 0.077089 0.154177 Ca\n0.922911 0.922911 0.845823 Ca\n0.000000 0.000000 0.000000 Ca\n0.724170 0.724170 0.448339 Tl\n0.275830 0.275830 0.551661 Tl\n0.537767 0.537767 0.075534 Cr\n0.384614 0.384614 0.769227 Cr\n0.615386 0.615386 0.230773 Cr\n0.462233 0.462233 0.924466 Cr\n0.392828 0.892828 0.785656 O\n0.535321 0.035321 0.070643 O\n0.221652 0.221652 0.443304 O\n0.964679 0.464679 0.929357 O\n0.778348 0.778348 0.556696 O\n0.107172 0.607172 0.214344 O\n0.607172 0.107172 0.214344 O\n0.341352 0.341352 0.682705 O\n0.892828 0.392828 0.785656 O\n0.035321 0.535321 0.070643 O\n0.464679 0.964679 0.929357 O\n0.658648 0.658648 0.317295 O\n",
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"formula_full": "Ba2 Ca3 Tl2 Cr4 O12",
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{
"id": "mp-1029959",
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"structure_string": "Ca8 Mn4 N12\n1.0\n2.728508 -5.248049 0.000000\n2.728508 5.248049 0.000000\n0.000000 0.000000 11.625381\nCa Mn N\n8 4 12\ndirect\n0.448670 0.551330 0.355580 Ca\n0.551330 0.448670 0.644420 Ca\n0.051330 0.948670 0.855580 Ca\n0.948670 0.051330 0.144420 Ca\n0.139389 0.860611 0.422991 Ca\n0.860611 0.139389 0.577009 Ca\n0.360611 0.639389 0.922991 Ca\n0.639389 0.360611 0.077009 Ca\n0.254138 0.745862 0.160861 Mn\n0.745862 0.254138 0.839139 Mn\n0.245862 0.754138 0.660861 Mn\n0.754138 0.245862 0.339139 Mn\n0.156577 0.843423 0.038733 N\n0.843423 0.156577 0.961267 N\n0.343423 0.656577 0.538733 N\n0.656577 0.343423 0.461267 N\n0.420532 0.579468 0.134440 N\n0.579468 0.420532 0.865560 N\n0.079468 0.920532 0.634440 N\n0.920532 0.079468 0.365560 N\n0.963610 0.536390 0.250000 N\n0.536390 0.963610 0.750000 N\n0.036390 0.463610 0.750000 N\n0.463610 0.036390 0.250000 N\n",
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"formula_full": "Ca8 Mn4 N12",
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{
"id": "mp-567437",
"created_at": "2022-09-04T14:39:09.514759Z",
"structure_string": "Pd4 Se32 Cl8\n1.0\n9.215110 0.000000 0.000000\n0.000000 10.260848 0.000000\n0.000000 0.000000 14.468399\nPd Se Cl\n4 32 8\ndirect\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.305175 0.030963 0.886592 Se\n0.130224 0.153732 0.972901 Se\n0.923209 0.622922 0.622476 Se\n0.194825 0.530963 0.113408 Se\n0.576791 0.122922 0.377524 Se\n0.869776 0.846268 0.027099 Se\n0.369776 0.653732 0.027099 Se\n0.694825 0.969037 0.113408 Se\n0.087774 0.194249 0.282353 Se\n0.194825 0.030963 0.386592 Se\n0.923209 0.122922 0.877524 Se\n0.305175 0.530963 0.613408 Se\n0.912226 0.805751 0.717647 Se\n0.630224 0.346268 0.972901 Se\n0.412226 0.194249 0.782353 Se\n0.869776 0.346268 0.472901 Se\n0.805175 0.969037 0.613408 Se\n0.412226 0.694249 0.717647 Se\n0.912226 0.305751 0.782353 Se\n0.076791 0.377078 0.377524 Se\n0.423209 0.877078 0.622476 Se\n0.576791 0.622922 0.122476 Se\n0.694825 0.469037 0.386592 Se\n0.587774 0.305751 0.282353 Se\n0.423209 0.377078 0.877524 Se\n0.087774 0.694249 0.217647 Se\n0.076791 0.877078 0.122476 Se\n0.369776 0.153732 0.472901 Se\n0.130224 0.653732 0.527099 Se\n0.805175 0.469037 0.886592 Se\n0.630224 0.846268 0.527099 Se\n0.587774 0.805751 0.217647 Se\n0.908775 0.344521 0.102487 Cl\n0.908775 0.844521 0.397513 Cl\n0.091225 0.155479 0.602487 Cl\n0.408775 0.155479 0.102487 Cl\n0.591225 0.344521 0.602487 Cl\n0.091225 0.655479 0.897513 Cl\n0.408775 0.655479 0.397513 Cl\n0.591225 0.844521 0.897513 Cl\n",
"nsites": 44,
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"elements": [
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"formula_full": "Pd4 Se32 Cl8",
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},
{
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"created_at": "2022-09-04T14:39:09.604898Z",
"structure_string": "Cr6 P4 O16\n1.0\n-4.807103 0.000000 0.535823\n0.235537 0.000000 -7.995979\n0.000000 -10.782286 0.000000\nCr P O\n6 4 16\ndirect\n0.479158 0.455342 0.818219 Cr\n0.979158 0.955342 0.681781 Cr\n0.520842 0.544658 0.181781 Cr\n0.020842 0.044658 0.318219 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.055608 0.587914 0.681361 P\n0.555608 0.087914 0.818639 P\n0.944392 0.412086 0.318639 P\n0.444392 0.912086 0.181361 P\n0.724452 0.558871 0.672928 O\n0.224452 0.058871 0.827072 O\n0.275548 0.441129 0.327072 O\n0.775548 0.941129 0.172928 O\n0.171682 0.442930 0.612352 O\n0.671682 0.942930 0.887648 O\n0.828318 0.557070 0.387648 O\n0.328318 0.057070 0.112352 O\n0.162745 0.761929 0.622375 O\n0.662745 0.261929 0.877625 O\n0.837255 0.238071 0.377625 O\n0.337255 0.738071 0.122375 O\n0.147723 0.583867 0.819278 O\n0.647723 0.083867 0.680722 O\n0.852277 0.416133 0.180722 O\n0.352277 0.916133 0.319278 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cr-O-P",
"density": 2.7811921807169293,
"density_atomic": 0.06294130484891035,
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"volume_molar": 9.56786767363031,
"formula_full": "Cr6 P4 O16",
"formula_reduced": "Cr3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -218.34607164,
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"energy_uncorrected": -195.36007164,
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"updated_at": "2021-11-28T01:34:41.385000Z",
"spacegroup": 14
},
{
"id": "mp-1219677",
"created_at": "2022-09-04T14:39:07.671612Z",
"structure_string": "Si18 C20 N2 O36\n1.0\n6.647233 8.471366 0.000000\n-6.647233 8.471366 0.000000\n0.000000 3.267368 10.220427\nSi C N O\n18 20 2 36\ndirect\n0.739412 0.500360 0.260306 Si\n0.259526 0.739973 0.499992 Si\n0.499663 0.260061 0.739869 Si\n0.500360 0.739412 0.260306 Si\n0.260061 0.499663 0.739869 Si\n0.739973 0.259526 0.499992 Si\n0.930162 0.698032 0.164516 Si\n0.163619 0.931012 0.698141 Si\n0.697964 0.164592 0.930852 Si\n0.698032 0.930162 0.164516 Si\n0.164592 0.697964 0.930852 Si\n0.931012 0.163619 0.698141 Si\n0.069788 0.301295 0.836510 Si\n0.835646 0.068810 0.302178 Si\n0.302259 0.835024 0.069553 Si\n0.301295 0.069788 0.836510 Si\n0.835024 0.302259 0.069553 Si\n0.068810 0.835646 0.302178 Si\n0.761242 0.761242 0.797282 C\n0.240594 0.240594 0.200298 C\n0.847597 0.743065 0.671882 C\n0.743065 0.847597 0.671882 C\n0.686259 0.686259 0.885097 C\n0.149174 0.261883 0.325816 C\n0.261883 0.149174 0.325816 C\n0.317197 0.317197 0.113434 C\n0.853522 0.614467 0.630893 C\n0.614467 0.853522 0.630893 C\n0.634074 0.634074 0.799850 C\n0.178180 0.366895 0.365963 C\n0.366895 0.178180 0.365963 C\n0.365108 0.365108 0.193151 C\n0.712650 0.591145 0.679714 C\n0.627920 0.627920 0.583500 C\n0.591145 0.712650 0.679714 C\n0.275401 0.434398 0.301700 C\n0.322698 0.322698 0.412267 C\n0.434398 0.275401 0.301700 C\n0.943487 0.543915 0.568524 N\n0.543915 0.943487 0.568524 N\n0.039823 0.657419 0.039850 O\n0.038421 0.038421 0.657083 O\n0.657419 0.039823 0.039850 O\n0.959883 0.342671 0.960469 O\n0.960387 0.960387 0.342437 O\n0.342671 0.959883 0.960469 O\n0.738135 0.396120 0.396754 O\n0.396120 0.738135 0.396754 O\n0.398070 0.398070 0.737317 O\n0.262311 0.601651 0.601719 O\n0.601651 0.262311 0.601719 O\n0.601559 0.601559 0.261255 O\n0.998869 0.732787 0.268148 O\n0.265123 0.001603 0.733408 O\n0.731284 0.269060 0.999606 O\n0.732787 0.998869 0.268148 O\n0.269060 0.731284 0.999606 O\n0.001603 0.265123 0.733408 O\n0.859332 0.576147 0.237816 O\n0.238483 0.858284 0.577716 O\n0.577003 0.238581 0.858812 O\n0.576147 0.859332 0.237816 O\n0.238581 0.577003 0.858812 O\n0.858284 0.238483 0.577716 O\n0.140626 0.423298 0.763526 O\n0.762737 0.138823 0.425035 O\n0.423882 0.761793 0.140315 O\n0.423298 0.140626 0.763526 O\n0.761793 0.423882 0.140315 O\n0.138823 0.762737 0.425035 O\n0.824776 0.824776 0.111515 O\n0.111661 0.825228 0.825822 O\n0.825228 0.111661 0.825822 O\n0.175447 0.175447 0.890296 O\n0.887057 0.174663 0.174638 O\n0.174663 0.887057 0.174638 O\n",
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"nelements": 4,
"elements": [
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"C",
"N",
"O"
],
"chemical_system": "C-N-O-Si",
"density": 1.9471857230963698,
"density_atomic": 0.06602679373867418,
"volume": 1151.0478655195425,
"volume_molar": 9.120752983758205,
"formula_full": "Si18 C20 N2 O36",
"formula_reduced": "Si9C10NO18",
"formula_anonymous": "AB9C10D18",
"energy": -610.2455233799999,
"energy_per_atom": -8.029546360263156,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.79152338,
"band_gap": 0.0077,
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"is_magnetic": true,
"total_magnetization": 0.063128,
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"updated_at": "2021-11-28T01:34:32.410000Z",
"spacegroup": 8
}
]
}