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{
"id": "mp-1205325",
"created_at": "2022-09-04T14:46:42.676978Z",
"structure_string": "K2 Na4 Al2 H12\n1.0\n5.663375 0.000000 0.000000\n0.000000 5.584450 0.000000\n0.000000 0.008518 7.987579\nK Na Al H\n2 4 2 12\ndirect\n0.981051 0.241049 0.499512 K\n0.481051 0.758951 0.500488 K\n0.038953 0.249888 0.999843 Na\n0.538953 0.750112 0.000157 Na\n0.502315 0.252871 0.759039 Na\n0.002315 0.747129 0.240961 Na\n0.499471 0.239542 0.233301 Al\n0.999471 0.760458 0.766699 Al\n0.509779 0.290054 0.456982 H\n0.009779 0.709946 0.543018 H\n0.471356 0.170326 0.021404 H\n0.971356 0.829674 0.978596 H\n0.818371 0.502384 0.798408 H\n0.318371 0.497616 0.201592 H\n0.187128 0.009219 0.739795 H\n0.687128 0.990781 0.260205 H\n0.752685 0.421888 0.199563 H\n0.252685 0.578112 0.800437 H\n0.248891 0.059492 0.269236 H\n0.748891 0.940508 0.730764 H\n",
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"spacegroup": 4
},
{
"id": "mp-756014",
"created_at": "2022-09-04T14:46:42.688397Z",
"structure_string": "Ba8 Hf2 O12\n1.0\n5.307615 -5.263208 0.000000\n5.307615 5.263208 0.000000\n0.088443 0.000000 7.474244\nBa Hf O\n8 2 12\ndirect\n0.750000 0.114363 0.385637 Ba\n0.614363 0.250000 0.885637 Ba\n0.885637 0.614363 0.250000 Ba\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.114363 0.385637 0.750000 Ba\n0.385637 0.750000 0.114363 Ba\n0.250000 0.885637 0.614363 Ba\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.926737 0.057593 0.729973 O\n0.942407 0.270027 0.073263 O\n0.770027 0.442407 0.573263 O\n0.270027 0.073263 0.942407 O\n0.426737 0.229973 0.557593 O\n0.557593 0.426737 0.229973 O\n0.442407 0.573263 0.770027 O\n0.573263 0.770027 0.442407 O\n0.729973 0.926737 0.057593 O\n0.229973 0.557593 0.426737 O\n0.057593 0.729973 0.926737 O\n0.073263 0.942407 0.270027 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 6.551650398555645,
"density_atomic": 0.052683602870390575,
"volume": 417.5872340037799,
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"formula_full": "Ba8 Hf2 O12",
"formula_reduced": "Ba4HfO6",
"formula_anonymous": "AB4C6",
"energy": -165.34861752,
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"updated_at": "2021-11-28T01:37:42.328000Z",
"spacegroup": 167
},
{
"id": "mp-1245429",
"created_at": "2022-09-04T14:46:42.644968Z",
"structure_string": "Mg2 Zr2 N4\n1.0\n4.494042 -0.000019 0.000045\n-0.000019 4.494042 0.000045\n-2.247020 -2.247019 4.629252\nMg Zr N\n2 2 4\ndirect\n0.375001 0.124999 0.750000 Mg\n0.624999 0.875001 0.250000 Mg\n0.124999 0.375002 0.250000 Zr\n0.875001 0.624998 0.750000 Zr\n0.883805 0.133798 0.767606 N\n0.116195 0.866202 0.232394 N\n0.366202 0.616196 0.732394 N\n0.633798 0.383804 0.267606 N\n",
"nsites": 8,
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"elements": [
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"Zr",
"N"
],
"chemical_system": "Mg-N-Zr",
"density": 5.098823726709677,
"density_atomic": 0.08556589329225295,
"volume": 93.49519641752296,
"volume_molar": 7.038015415127138,
"formula_full": "Mg2 Zr2 N4",
"formula_reduced": "MgZrN2",
"formula_anonymous": "ABC2",
"energy": -65.7241424,
"energy_per_atom": -8.2155178,
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"updated_at": "2021-11-28T01:37:49.759000Z",
"spacegroup": 141
},
{
"id": "mp-1110796",
"created_at": "2022-09-04T14:46:39.387697Z",
"structure_string": "Rb2 Ag1 Mo1 Cl6\n1.0\n0.000000 5.206424 5.206424\n5.206424 0.000000 5.206424\n5.206424 5.206424 0.000000\nRb Ag Mo Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n0.762784 0.237216 0.237216 Cl\n0.237216 0.237216 0.762784 Cl\n0.237216 0.762784 0.762784 Cl\n0.237216 0.762784 0.237216 Cl\n0.762784 0.237216 0.762784 Cl\n0.762784 0.762784 0.237216 Cl\n",
"nsites": 10,
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"elements": [
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"Ag",
"Mo",
"Cl"
],
"chemical_system": "Ag-Cl-Mo-Rb",
"density": 3.45605092959688,
"density_atomic": 0.03542838901006623,
"volume": 282.2595178448196,
"volume_molar": 16.998065473112355,
"formula_full": "Rb2 Ag1 Mo1 Cl6",
"formula_reduced": "Rb2AgMoCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.70611299,
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"updated_at": "2021-11-28T01:37:37.362000Z",
"spacegroup": 225
},
{
"id": "mp-777547",
"created_at": "2022-09-04T14:46:42.689127Z",
"structure_string": "Li4 V2 P2 H2 O10\n1.0\n5.395417 0.000000 0.000000\n-0.402390 5.583522 0.000000\n-2.496006 -2.624689 6.826045\nLi V P H O\n4 2 2 2 10\ndirect\n0.465874 0.130393 0.832386 Li\n0.793655 0.425823 0.800883 Li\n0.206345 0.574177 0.199117 Li\n0.534126 0.869607 0.167614 Li\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.668931 0.374797 0.228838 P\n0.331069 0.625203 0.771162 P\n0.339491 0.076876 0.358708 H\n0.660509 0.923124 0.641292 H\n0.816275 0.061411 0.724150 O\n0.730254 0.221618 0.367517 O\n0.332896 0.338057 0.668771 O\n0.379391 0.253146 0.072764 O\n0.861548 0.351159 0.113509 O\n0.138452 0.648841 0.886491 O\n0.620609 0.746854 0.927236 O\n0.667104 0.661943 0.331229 O\n0.269746 0.778382 0.632483 O\n0.183725 0.938589 0.275850 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.8553829908268993,
"density_atomic": 0.0972585075632247,
"volume": 205.6375375387971,
"volume_molar": 6.1918909829921,
"formula_full": "Li4 V2 P2 H2 O10",
"formula_reduced": "Li2VPHO5",
"formula_anonymous": "ABCD2E5",
"energy": -140.37149802000002,
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"updated_at": "2021-11-28T01:37:48.132000Z",
"spacegroup": 2
},
{
"id": "mp-1233899",
"created_at": "2022-09-04T14:46:39.143011Z",
"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.482053 0.032710 0.120161\n0.047323 12.601601 -0.043934\n0.182672 -0.042653 12.800738\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.809280 0.363988 0.906567 Mg\n0.661889 0.756822 0.749122 Tl\n0.330234 0.253255 0.248472 Tl\n0.874711 0.285261 0.113463 Pb\n0.355272 0.186960 0.610626 Pb\n0.188507 0.671132 0.018813 Pb\n0.626642 0.393035 0.667336 Pb\n0.653754 0.128627 0.797485 Pb\n0.643161 0.805848 0.382901 Pb\n0.171317 0.832640 0.475567 Pb\n0.822443 0.979039 0.164041 Pb\n0.362836 0.610501 0.301295 Pb\n0.165891 0.479466 0.649607 Pb\n0.818894 0.162119 0.504450 Pb\n0.358111 0.885276 0.195433 Pb\n0.354914 0.317252 0.873325 Pb\n0.187233 0.022653 0.835039 Pb\n0.654503 0.691333 0.113604 Pb\n0.825941 0.517646 0.330812 Pb\n0.890891 0.866916 0.961946 Br\n0.142694 0.127358 0.044810 Br\n0.115901 0.468133 0.134984 Br\n0.584633 0.437464 0.128333 Br\n0.397917 0.572464 0.859134 Br\n0.396240 0.626893 0.558729 Br\n0.110284 0.361573 0.455024 Br\n0.118338 0.035546 0.367255 Br\n0.592272 0.066195 0.366913 Br\n0.003442 0.754069 0.249171 Br\n0.872433 0.965148 0.626466 Br\n0.381273 0.927501 0.631029 Br\n0.892208 0.551634 0.849773 Br\n0.598041 0.367479 0.421602 Br\n0.399490 0.872706 0.932041 Br\n0.879890 0.630997 0.531146 Br\n0.604524 0.124521 0.061059 Br\n0.994365 0.257232 0.752025 Br\n0.625589 0.205794 0.629671 O\n0.376404 0.145638 0.791131 O\n0.380447 0.702866 0.139057 O\n0.633401 0.642293 0.293764 O\n0.630189 0.856332 0.202583 O\n0.362328 0.358827 0.689981 O\n0.622344 0.311819 0.836545 O\n0.372678 0.794749 0.355162 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
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"Tl",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Pb-Tl",
"density": 6.451374726027132,
"density_atomic": 0.03289653096347809,
"volume": 1367.9253915848833,
"volume_molar": 18.30630946067175,
"formula_full": "Mg1 Tl2 Pb16 Br18 O8",
"formula_reduced": "MgTl2Pb16(Br9O4)2",
"formula_anonymous": "AB2C8D16E18",
"energy": -186.82989559,
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"updated_at": "2021-11-28T01:37:38.423000Z",
"spacegroup": 1
},
{
"id": "mp-1190401",
"created_at": "2022-09-04T14:46:38.291027Z",
"structure_string": "Ba4 Ag4 Sb4 S12\n1.0\n4.103301 4.740535 0.000000\n-4.103301 4.740535 0.000000\n0.000000 3.472286 17.067989\nBa Ag Sb S\n4 4 4 12\ndirect\n0.451417 0.202867 0.610565 Ba\n0.797133 0.548583 0.889435 Ba\n0.548583 0.797133 0.389435 Ba\n0.202867 0.451417 0.110565 Ba\n0.924893 0.075107 0.750000 Ag\n0.075107 0.924893 0.250000 Ag\n0.304861 0.695139 0.750000 Ag\n0.695139 0.304861 0.250000 Ag\n0.974563 0.687001 0.580331 Sb\n0.312999 0.025437 0.919669 Sb\n0.025437 0.312999 0.419669 Sb\n0.687001 0.974563 0.080331 Sb\n0.035837 0.494708 0.714160 S\n0.505292 0.964163 0.785840 S\n0.964163 0.505292 0.285840 S\n0.494708 0.035837 0.214160 S\n0.581671 0.695192 0.581653 S\n0.304808 0.418329 0.918347 S\n0.418329 0.304808 0.418347 S\n0.695192 0.581671 0.081653 S\n0.975528 0.063332 0.605424 S\n0.936668 0.024472 0.894576 S\n0.024472 0.936668 0.394576 S\n0.063332 0.975528 0.105424 S\n",
"nsites": 24,
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],
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"volume": 664.0076507774867,
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"formula_full": "Ba4 Ag4 Sb4 S12",
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"formula_anonymous": "ABCD3",
"energy": -112.04587600000002,
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},
{
"id": "mp-1218013",
"created_at": "2022-09-04T14:46:51.916215Z",
"structure_string": "Sr1 Sm3 Ni2 O8\n1.0\n2.667422 -6.208116 0.000000\n2.667422 6.208116 0.000000\n0.000000 0.000000 5.380376\nSr Sm Ni O\n1 3 2 8\ndirect\n0.644365 0.355635 0.000000 Sr\n0.136813 0.863187 0.500000 Sm\n0.861238 0.138762 0.500000 Sm\n0.363526 0.636474 0.000000 Sm\n0.503470 0.496530 0.500000 Ni\n0.003716 0.996284 0.000000 Ni\n0.318628 0.681372 0.500000 O\n0.836241 0.163759 0.000000 O\n0.177727 0.822273 0.000000 O\n0.676899 0.323101 0.500000 O\n0.244196 0.255507 0.739267 O\n0.744493 0.755804 0.260733 O\n0.744493 0.755804 0.739267 O\n0.244196 0.255507 0.260733 O\n",
"nsites": 14,
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"elements": [
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"density": 7.306618076977402,
"density_atomic": 0.07856585864240496,
"volume": 178.19445038743166,
"volume_molar": 7.665086163456786,
"formula_full": "Sr1 Sm3 Ni2 O8",
"formula_reduced": "SrSm3(NiO4)2",
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"energy": -106.58685203,
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"spacegroup": 38
},
{
"id": "mp-1517218",
"created_at": "2022-09-04T14:46:38.017710Z",
"structure_string": "Sr2 Tb1 Sb1 O6\n1.0\n0.000000 -4.207982 -4.207982\n4.207982 0.000000 -4.207982\n4.207982 -4.207982 0.000000\nSr Tb Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Sb\n0.763073 0.236927 0.236927 O\n0.236927 0.763073 0.763073 O\n0.763073 0.236927 0.763073 O\n0.236927 0.763073 0.236927 O\n0.763073 0.763073 0.236927 O\n0.236927 0.236927 0.763073 O\n",
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"formula_full": "Sr2 Tb1 Sb1 O6",
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{
"id": "mp-557730",
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"structure_string": "Dy2 P6 O18\n1.0\n3.458785 7.221880 0.000000\n-3.458785 7.221880 0.000000\n0.000000 6.175017 8.199049\nDy P O\n2 6 18\ndirect\n0.206017 0.688913 0.754386 Dy\n0.688913 0.206017 0.254386 Dy\n0.186522 0.388199 0.595884 P\n0.622821 0.782585 0.987548 P\n0.194615 0.992013 0.921086 P\n0.388199 0.186522 0.095884 P\n0.782585 0.622821 0.487548 P\n0.992013 0.194615 0.421086 P\n0.188386 0.154434 0.255820 O\n0.351265 0.301366 0.452326 O\n0.933550 0.532641 0.590011 O\n0.448391 0.922606 0.888922 O\n0.521264 0.227249 0.125810 O\n0.301366 0.351265 0.952326 O\n0.843304 0.771419 0.863247 O\n0.807655 0.191994 0.418837 O\n0.227249 0.521264 0.625810 O\n0.034595 0.082241 0.063415 O\n0.616615 0.566140 0.107608 O\n0.771419 0.843304 0.363247 O\n0.191994 0.807655 0.918837 O\n0.566140 0.616615 0.607608 O\n0.154434 0.188386 0.755820 O\n0.082241 0.034595 0.563415 O\n0.922606 0.448391 0.388922 O\n0.532641 0.933550 0.090011 O\n",
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"formula_full": "Dy2 P6 O18",
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}