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{
"id": "mp-1214410",
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"structure_string": "Ca1 H12 W6 Cl2\n1.0\n0.000000 0.000000 -2.573668\n-5.568685 -9.645246 0.000000\n-5.568685 9.645246 0.000000\nCa H W Cl\n1 12 6 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.978909 0.594608 0.042194 H\n0.978909 0.447586 0.405392 H\n0.021091 0.552414 0.957806 H\n0.978909 0.957806 0.552414 H\n0.021091 0.042194 0.594608 H\n0.021091 0.405392 0.447586 H\n0.499608 0.643608 0.857232 H\n0.499608 0.213624 0.356392 H\n0.500392 0.786376 0.142768 H\n0.499608 0.142768 0.786376 H\n0.500392 0.857232 0.643608 H\n0.500392 0.356392 0.213624 H\n0.000000 0.256591 0.256591 W\n0.000000 0.000000 0.743409 W\n0.000000 0.743409 0.000000 W\n0.500000 0.766204 0.766204 W\n0.500000 0.000000 0.233796 W\n0.500000 0.233796 0.000000 W\n0.634053 0.666667 0.333333 Cl\n0.365947 0.333333 0.666667 Cl\n",
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{
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"volume": 1526.3911268719207,
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"formula_full": "K20 Sn4 Bi12",
"formula_reduced": "K5SnBi3",
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"spacegroup": 14
},
{
"id": "mp-1113918",
"created_at": "2022-09-04T14:45:25.852412Z",
"structure_string": "Na2 Li1 Eu1 Cl6\n1.0\n0.000000 5.195924 5.195924\n5.195924 0.000000 5.195924\n5.195924 5.195924 0.000000\nNa Li Eu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Eu\n0.741662 0.258338 0.258338 Cl\n0.258338 0.258338 0.741662 Cl\n0.258338 0.741662 0.741662 Cl\n0.258338 0.741662 0.258338 Cl\n0.741662 0.258338 0.741662 Cl\n0.741662 0.741662 0.258338 Cl\n",
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"elements": [
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"volume": 280.55522797437567,
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"formula_full": "Na2 Li1 Eu1 Cl6",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-1215836",
"created_at": "2022-09-04T14:45:25.890065Z",
"structure_string": "Yb2 Ag1 Pd1\n1.0\n3.564757 0.000000 0.000000\n0.000000 3.564757 0.000000\n0.000000 0.000000 7.140962\nYb Ag Pd\n2 1 1\ndirect\n0.500000 0.500000 0.264923 Yb\n0.500000 0.500000 0.735077 Yb\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Pd\n",
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"spacegroup": 123
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{
"id": "mp-865785",
"created_at": "2022-09-04T14:45:25.890399Z",
"structure_string": "Yb1 Hf1 Ir2\n1.0\n0.000000 3.299618 3.299618\n3.299618 0.000000 3.299618\n3.299618 3.299618 0.000000\nYb Hf Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Hf\n0.750000 0.750000 0.750000 Ir\n0.250000 0.250000 0.250000 Ir\n",
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"formula_full": "Yb1 Hf1 Ir2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "mp-1111020",
"created_at": "2022-09-04T14:45:25.912206Z",
"structure_string": "Cs2 K1 Sb1 F6\n1.0\n0.000000 4.821460 4.821460\n4.821460 0.000000 4.821460\n4.821460 4.821460 0.000000\nCs K Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sb\n0.770330 0.229670 0.229670 F\n0.229670 0.229670 0.770330 F\n0.229670 0.770330 0.770330 F\n0.229670 0.770330 0.229670 F\n0.770330 0.229670 0.770330 F\n0.770330 0.770330 0.229670 F\n",
"nsites": 10,
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"density": 4.005044397212771,
"density_atomic": 0.04461021332528775,
"volume": 224.16391347609627,
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"formula_full": "Cs2 K1 Sb1 F6",
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"spacegroup": 225
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{
"id": "mp-9463",
"created_at": "2022-09-04T14:45:25.920890Z",
"structure_string": "Zr2 Ge2 Sb2\n1.0\n3.843395 0.000000 0.000000\n0.000000 3.843395 0.000000\n0.000000 0.000000 8.723229\nZr Ge Sb\n2 2 2\ndirect\n0.500000 0.000000 0.249557 Zr\n0.000000 0.500000 0.750443 Zr\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.500000 0.000000 0.610959 Sb\n0.000000 0.500000 0.389041 Sb\n",
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"formula_full": "Zr2 Ge2 Sb2",
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{
"id": "mp-754877",
"created_at": "2022-09-04T14:45:25.963256Z",
"structure_string": "Li4 Mn3 Cr3 O12\n1.0\n8.940347 0.000000 0.000000\n0.000000 5.079493 0.000000\n0.000000 1.643656 4.898047\nLi Mn Cr O\n4 3 3 12\ndirect\n0.669670 0.000000 0.000000 Li\n0.330330 0.000000 0.000000 Li\n0.831965 0.500000 0.000000 Li\n0.168035 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Mn\n0.836113 0.000000 0.500000 Mn\n0.163887 0.000000 0.500000 Mn\n0.666203 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.333797 0.500000 0.500000 Cr\n0.683213 0.768780 0.720123 O\n0.000000 0.764738 0.712205 O\n0.316787 0.768780 0.720123 O\n0.500000 0.250172 0.709549 O\n0.830789 0.259855 0.710505 O\n0.169211 0.259855 0.710505 O\n0.500000 0.749828 0.290451 O\n0.830789 0.740145 0.289495 O\n0.169211 0.740145 0.289495 O\n0.683213 0.231220 0.279877 O\n0.000000 0.235262 0.287795 O\n0.316787 0.231220 0.279877 O\n",
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{
"id": "mp-1034256",
"created_at": "2022-09-04T14:45:25.756505Z",
"structure_string": "Rb1 Mg14 W1 O16\n1.0\n8.674979 0.000000 0.000000\n0.000000 8.863580 0.000000\n0.000000 0.000000 4.457384\nRb Mg W O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.240540 0.500000 Mg\n0.000000 0.759460 0.500000 Mg\n0.500000 0.248666 0.500000 Mg\n0.500000 0.751334 0.500000 Mg\n0.255366 0.000000 0.500000 Mg\n0.256764 0.500000 0.500000 Mg\n0.744634 0.000000 0.500000 Mg\n0.743236 0.500000 0.500000 Mg\n0.256891 0.244965 0.000000 Mg\n0.256891 0.755035 0.000000 Mg\n0.743109 0.244965 0.000000 Mg\n0.743109 0.755035 0.000000 Mg\n0.000000 0.500000 0.000000 W\n0.281340 0.000000 0.000000 O\n0.254409 0.500000 0.000000 O\n0.718660 0.000000 0.000000 O\n0.745591 0.500000 0.000000 O\n0.249757 0.252025 0.500000 O\n0.249757 0.747975 0.500000 O\n0.750243 0.252025 0.500000 O\n0.750243 0.747975 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.268425 0.000000 O\n0.000000 0.731575 0.000000 O\n0.500000 0.259913 0.000000 O\n0.500000 0.740087 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:45:25.760441Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n5.842812 0.000000 0.000000\n0.000000 5.989459 0.000000\n0.000000 0.000000 9.925299\nLi Cu P O\n4 4 4 16\ndirect\n0.364438 0.925342 0.052676 Li\n0.864438 0.425342 0.447324 Li\n0.135562 0.925342 0.552676 Li\n0.635562 0.425342 0.947324 Li\n0.880594 0.930020 0.121047 Cu\n0.380594 0.430020 0.378953 Cu\n0.619406 0.930020 0.621047 Cu\n0.119406 0.430020 0.878953 Cu\n0.148738 0.540530 0.129921 P\n0.648738 0.040530 0.370079 P\n0.351262 0.540530 0.629921 P\n0.851262 0.040530 0.870079 P\n0.347367 0.534082 0.021575 O\n0.930845 0.507248 0.039605 O\n0.667718 0.855445 0.262598 O\n0.649154 0.276312 0.303563 O\n0.149154 0.776312 0.196437 O\n0.167718 0.355445 0.237402 O\n0.430845 0.007248 0.460395 O\n0.847367 0.034082 0.478425 O\n0.152633 0.534082 0.521575 O\n0.569155 0.507248 0.539605 O\n0.832282 0.855445 0.762598 O\n0.850846 0.276312 0.803563 O\n0.350846 0.776312 0.696437 O\n0.332282 0.355445 0.737402 O\n0.069155 0.007248 0.960395 O\n0.652633 0.034082 0.978425 O\n",
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{
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"created_at": "2022-09-04T14:45:25.764377Z",
"structure_string": "Ti10 Bi1 Pb9 O30\n1.0\n-8.771652 0.000000 0.000000\n-0.004788 -8.773089 0.000000\n3.509101 1.753918 8.568306\nTi Bi Pb O\n10 1 9 30\ndirect\n0.595484 0.051635 0.731146 Ti\n0.992442 0.246201 0.730980 Ti\n0.792585 0.146413 0.232487 Ti\n0.193449 0.347549 0.232070 Ti\n0.389275 0.440825 0.730825 Ti\n0.797697 0.643039 0.730911 Ti\n0.592129 0.547147 0.232099 Ti\n0.187024 0.849273 0.730989 Ti\n0.993977 0.746217 0.232272 Ti\n0.392322 0.944934 0.232183 Ti\n0.412302 0.706190 0.530806 Bi\n0.002362 0.002551 0.005761 Pb\n0.401356 0.200727 0.005728 Pb\n0.197844 0.096809 0.496826 Pb\n0.802602 0.401103 0.005703 Pb\n0.599601 0.301739 0.496631 Pb\n0.201828 0.600170 0.004609 Pb\n0.001059 0.498313 0.496568 Pb\n0.602704 0.800985 0.005084 Pb\n0.796118 0.900380 0.496989 Pb\n0.079955 0.039053 0.688673 O\n0.475683 0.237793 0.689189 O\n0.276332 0.138128 0.191140 O\n0.675537 0.086843 0.938627 O\n0.776811 0.133350 0.688557 O\n0.576367 0.037726 0.191179 O\n0.871075 0.436407 0.688690 O\n0.675786 0.338130 0.190700 O\n0.075721 0.287649 0.939229 O\n0.876053 0.188199 0.440244 O\n0.173876 0.342055 0.688440 O\n0.976096 0.238827 0.190629 O\n0.475495 0.488557 0.938201 O\n0.278012 0.639918 0.680827 O\n0.276459 0.391665 0.439649 O\n0.075150 0.537684 0.188169 O\n0.568645 0.542052 0.680725 O\n0.375469 0.437270 0.188156 O\n0.666593 0.832469 0.680928 O\n0.475724 0.737730 0.188737 O\n0.874047 0.687503 0.937912 O\n0.672304 0.588345 0.439837 O\n0.975713 0.737796 0.689268 O\n0.776741 0.638308 0.191567 O\n0.079827 0.787416 0.439947 O\n0.876903 0.938315 0.191178 O\n0.276113 0.887854 0.937991 O\n0.376022 0.930291 0.680807 O\n0.175197 0.837839 0.188205 O\n0.475334 0.984229 0.439933 O\n",
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"elements": [
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],
"chemical_system": "Bi-O-Pb-Ti",
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"density_atomic": 0.07583000902079919,
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"volume_molar": 7.941632656733835,
"formula_full": "Ti10 Bi1 Pb9 O30",
"formula_reduced": "Ti10Bi(Pb3O10)3",
"formula_anonymous": "AB9C10D30",
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"formation_energy": null,
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"band_gap": 1.9872,
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"total_magnetization": 0.6044572,
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"updated_at": "2021-11-28T01:36:56.608000Z",
"spacegroup": 1
},
{
"id": "mp-676212",
"created_at": "2022-09-04T14:45:25.793222Z",
"structure_string": "Na8 Sr12 P16\n1.0\n9.067726 0.000000 0.000000\n0.000000 9.472367 0.000000\n0.000000 7.631127 11.138997\nNa Sr P\n8 12 16\ndirect\n0.962598 0.278867 0.185751 Na\n0.709567 0.851035 0.862819 Na\n0.790433 0.851035 0.362819 Na\n0.537402 0.278867 0.685751 Na\n0.462598 0.721133 0.314249 Na\n0.209567 0.148965 0.637181 Na\n0.290433 0.148965 0.137181 Na\n0.037402 0.721133 0.814249 Na\n0.047427 0.251359 0.933972 Sr\n0.953736 0.426922 0.644681 Sr\n0.835095 0.105948 0.564821 Sr\n0.664905 0.105948 0.064821 Sr\n0.452573 0.251359 0.433972 Sr\n0.546264 0.426922 0.144681 Sr\n0.453736 0.573078 0.855319 Sr\n0.547427 0.748641 0.566028 Sr\n0.335095 0.894052 0.935179 Sr\n0.164905 0.894052 0.435179 Sr\n0.046264 0.573078 0.355319 Sr\n0.952573 0.748641 0.066028 Sr\n0.017001 0.960836 0.192633 P\n0.878817 0.759335 0.612204 P\n0.775028 0.483011 0.956896 P\n0.729550 0.522109 0.276982 P\n0.770450 0.522109 0.776982 P\n0.724972 0.483011 0.456896 P\n0.621183 0.759335 0.112204 P\n0.482999 0.960836 0.692633 P\n0.517001 0.039164 0.307367 P\n0.378817 0.240665 0.887796 P\n0.275028 0.516989 0.543104 P\n0.229550 0.477891 0.223018 P\n0.270450 0.477891 0.723018 P\n0.121183 0.240665 0.387796 P\n0.224972 0.516989 0.043104 P\n0.982999 0.039164 0.807367 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Sr",
"P"
],
"chemical_system": "Na-P-Sr",
"density": 3.0041921360760395,
"density_atomic": 0.03762699269602004,
"volume": 956.7599592886909,
"volume_molar": 16.004842078801016,
"formula_full": "Na8 Sr12 P16",
"formula_reduced": "Na2Sr3P4",
"formula_anonymous": "A2B3C4",
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -142.73554995,
"band_gap": 0.6118999999999999,
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"total_magnetization": 0.0011408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.698000Z",
"spacegroup": 14
}
]
}