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{
"id": "mp-779340",
"created_at": "2022-09-04T14:43:14.507401Z",
"structure_string": "Li2 V8 O10 F14\n1.0\n-5.238781 0.012843 0.005065\n2.627933 -4.706473 0.030248\n-2.596039 0.582532 17.036590\nLi V O F\n2 8 10 14\ndirect\n0.630061 0.213952 0.925731 Li\n0.627017 0.540627 0.321891 Li\n0.780269 0.290157 0.745805 V\n0.845218 0.129542 0.370020 V\n0.522200 0.529048 0.497077 V\n0.624840 0.344006 0.128313 V\n0.327856 0.640351 0.871534 V\n0.257161 0.745282 0.252201 V\n0.978174 0.954519 0.004310 V\n0.136430 0.910609 0.619965 V\n0.963838 0.455653 0.315404 O\n0.514871 0.050135 0.183166 O\n0.763708 0.807845 0.439201 O\n0.735060 0.683690 0.063725 O\n0.233518 0.186336 0.561607 O\n0.480491 0.925037 0.812924 O\n0.223324 0.792659 0.957081 O\n0.983279 0.410613 0.840774 O\n0.508800 0.918170 0.336679 O\n0.012121 0.567882 0.688914 O\n0.974298 0.052906 0.712050 F\n0.510187 0.075832 0.663758 F\n0.723963 0.300606 0.464530 F\n0.761354 0.844017 0.913991 F\n0.781156 0.205234 0.029313 F\n0.525144 0.445911 0.794044 F\n0.733236 0.675456 0.589738 F\n0.302708 0.312453 0.938696 F\n0.280054 0.335935 0.406154 F\n0.487589 0.527874 0.220718 F\n0.239754 0.172358 0.085416 F\n0.267422 0.696693 0.538702 F\n0.019455 0.564506 0.161220 F\n0.024323 0.958678 0.286817 F\n",
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"updated_at": "2021-11-28T01:36:21.038000Z",
"spacegroup": 1
},
{
"id": "mp-1235262",
"created_at": "2022-09-04T14:43:13.674860Z",
"structure_string": "Li1 Nb2 Te4 Cl10 O1\n1.0\n7.386871 -0.101250 0.243873\n2.421122 8.181260 1.266751\n-0.478621 -0.180128 9.579564\nLi Nb Te Cl O\n1 2 4 10 1\ndirect\n0.500000 0.000000 0.000000 Li\n0.518308 0.638768 0.637178 Nb\n0.481692 0.361232 0.362822 Nb\n0.168867 0.911760 0.167999 Te\n0.061685 0.206026 0.995579 Te\n0.938315 0.793974 0.004421 Te\n0.831133 0.088240 0.832001 Te\n0.446666 0.168754 0.179877 Cl\n0.403357 0.484843 0.817035 Cl\n0.784132 0.189681 0.419377 Cl\n0.165606 0.527020 0.280351 Cl\n0.596643 0.515157 0.182965 Cl\n0.336410 0.206994 0.517058 Cl\n0.834394 0.472980 0.719649 Cl\n0.663590 0.793006 0.482942 Cl\n0.215868 0.810319 0.580623 Cl\n0.553334 0.831246 0.820123 Cl\n0.500000 0.500000 0.500000 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cl-Li-Nb-O-Te",
"density": 3.053555734156895,
"density_atomic": 0.030828551339777948,
"volume": 583.8743378374279,
"volume_molar": 19.53429693671547,
"formula_full": "Li1 Nb2 Te4 Cl10 O1",
"formula_reduced": "LiNb2Te4Cl10O",
"formula_anonymous": "ABC2D4E10",
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"updated_at": "2021-11-28T01:36:08.963000Z",
"spacegroup": 2
},
{
"id": "mp-996968",
"created_at": "2022-09-04T14:43:15.075145Z",
"structure_string": "Ag2 Bi2 O4\n1.0\n3.554430 0.000000 0.000000\n0.000000 6.232230 0.000000\n0.000000 1.051895 6.794851\nAg Bi O\n2 2 4\ndirect\n0.250000 0.186260 0.910220 Ag\n0.750000 0.813740 0.089780 Ag\n0.750000 0.247060 0.387980 Bi\n0.250000 0.752940 0.612020 Bi\n0.750000 0.711830 0.812900 O\n0.250000 0.288170 0.187100 O\n0.750000 0.902590 0.375880 O\n0.250000 0.097410 0.624120 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ag-Bi-O",
"density": 7.696995053708715,
"density_atomic": 0.05314918518352269,
"volume": 150.51971111835897,
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"formula_full": "Ag2 Bi2 O4",
"formula_reduced": "AgBiO2",
"formula_anonymous": "ABC2",
"energy": -42.16832662,
"energy_per_atom": -5.2710408275,
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"updated_at": "2021-11-28T01:36:03.106000Z",
"spacegroup": 11
},
{
"id": "mp-1028351",
"created_at": "2022-09-04T14:43:15.102265Z",
"structure_string": "Mg14 Nb1 Ni1\n1.0\n6.295005 0.091562 0.000000\n-3.068208 5.314291 0.000000\n0.000000 0.000000 9.888775\nMg Nb Ni\n14 1 1\ndirect\n0.167962 0.333981 0.625000 Mg\n0.170433 0.835216 0.625000 Mg\n0.652747 0.334341 0.125000 Mg\n0.664928 0.329542 0.625000 Mg\n0.652747 0.818405 0.125000 Mg\n0.664928 0.835385 0.625000 Mg\n0.328343 0.164929 0.360174 Mg\n0.328343 0.164929 0.889826 Mg\n0.328343 0.663415 0.360174 Mg\n0.328343 0.663415 0.889826 Mg\n0.856919 0.178460 0.356716 Mg\n0.856919 0.178460 0.893284 Mg\n0.842725 0.671363 0.375187 Mg\n0.842725 0.671363 0.874813 Mg\n0.142288 0.821143 0.125000 Nb\n0.171307 0.335653 0.125000 Ni\n",
"nsites": 16,
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"elements": [
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"Nb",
"Ni"
],
"chemical_system": "Mg-Nb-Ni",
"density": 2.4484063614892313,
"density_atomic": 0.04796276852515893,
"volume": 333.5920859448966,
"volume_molar": 12.555865612388654,
"formula_full": "Mg14 Nb1 Ni1",
"formula_reduced": "Mg14NbNi",
"formula_anonymous": "ABC14",
"energy": -36.89199583,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.611000Z",
"spacegroup": 38
},
{
"id": "mp-1213941",
"created_at": "2022-09-04T14:43:13.690561Z",
"structure_string": "Cd4 Mo4 O8\n1.0\n-3.255987 3.255987 5.439537\n3.255987 -3.255987 5.439537\n3.255987 3.255987 -5.439537\nCd Mo O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Cd\n0.375000 0.625000 0.750000 Cd\n0.375000 0.625000 0.250000 Cd\n0.375000 0.125000 0.750000 Cd\n0.375000 0.125000 0.250000 Mo\n0.875000 0.125000 0.750000 Mo\n0.875000 0.125000 0.250000 Mo\n0.875000 0.625000 0.750000 Mo\n0.161384 0.384980 0.223596 O\n0.161384 0.937788 0.776404 O\n0.134980 0.411384 0.723596 O\n0.588616 0.865020 0.276404 O\n0.687788 0.411384 0.276404 O\n0.588616 0.312212 0.723596 O\n0.615020 0.838616 0.776404 O\n0.062212 0.838616 0.223596 O\n",
"nsites": 16,
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"elements": [
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"Mo",
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],
"chemical_system": "Cd-Mo-O",
"density": 6.920948265508019,
"density_atomic": 0.06936377673203056,
"volume": 230.66794736122804,
"volume_molar": 8.681967798934911,
"formula_full": "Cd4 Mo4 O8",
"formula_reduced": "CdMoO2",
"formula_anonymous": "ABC2",
"energy": -103.84612039,
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"updated_at": "2021-11-28T01:36:09.920000Z",
"spacegroup": 141
},
{
"id": "mp-1211631",
"created_at": "2022-09-04T14:43:15.104503Z",
"structure_string": "K6 Tb2 B4 O12\n1.0\n5.597851 0.000000 0.000000\n0.000000 6.877219 0.000000\n0.000000 0.000000 9.488851\nK Tb B O\n6 2 4 12\ndirect\n0.000000 0.267089 0.667846 K\n0.000000 0.732911 0.332154 K\n0.500000 0.232911 0.167846 K\n0.500000 0.767089 0.832154 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.262597 0.333879 B\n0.000000 0.737403 0.666121 B\n0.500000 0.237403 0.833879 B\n0.500000 0.762597 0.166121 B\n0.215839 0.298598 0.403367 O\n0.784161 0.701402 0.596633 O\n0.215839 0.701402 0.596633 O\n0.284161 0.201402 0.903367 O\n0.784161 0.298598 0.403367 O\n0.715839 0.798598 0.096633 O\n0.284161 0.798598 0.096633 O\n0.715839 0.201402 0.903367 O\n0.000000 0.193397 0.196017 O\n0.000000 0.806603 0.803983 O\n0.500000 0.306603 0.696017 O\n0.500000 0.693397 0.303983 O\n",
"nsites": 24,
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"elements": [
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"B",
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],
"chemical_system": "B-K-O-Tb",
"density": 3.5805489158387473,
"density_atomic": 0.06569970593804714,
"volume": 365.2984386662443,
"volume_molar": 9.166160904401458,
"formula_full": "K6 Tb2 B4 O12",
"formula_reduced": "K3Tb(BO3)2",
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"energy": -170.20979668,
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"updated_at": "2021-11-28T01:36:10.077000Z",
"spacegroup": 58
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{
"id": "mp-1046128",
"created_at": "2022-09-04T14:43:15.133627Z",
"structure_string": "Ba2 Tl2 Sb3 O10\n1.0\n3.838574 0.000000 0.000000\n-0.000940 3.864020 0.000000\n-1.781573 -1.927772 20.078728\nBa Tl Sb O\n2 2 3 10\ndirect\n0.832583 0.900433 0.703608 Ba\n0.166394 0.208484 0.296898 Ba\n0.276616 0.366750 0.559213 Tl\n0.727899 0.810528 0.441597 Tl\n0.601847 0.642285 0.158307 Sb\n0.394272 0.470866 0.842173 Sb\n0.493389 0.573869 0.000170 Sb\n0.119426 0.661999 0.199253 O\n0.685629 0.721112 0.338432 O\n0.621102 0.161522 0.197610 O\n0.233605 0.182720 0.455497 O\n0.481058 0.057746 0.969797 O\n0.375090 0.951740 0.802293 O\n0.316255 0.373165 0.662338 O\n0.874864 0.450060 0.802067 O\n0.770958 0.725656 0.545264 O\n0.010310 0.590599 0.032428 O\n",
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"formula_full": "Ba2 Tl2 Sb3 O10",
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{
"id": "mp-1207575",
"created_at": "2022-09-04T14:43:13.303234Z",
"structure_string": "Yb4 Co4 Ge4\n1.0\n4.288406 0.000000 0.000000\n0.000000 6.727870 0.000000\n0.000000 0.000000 7.139222\nYb Co Ge\n4 4 4\ndirect\n0.250000 0.683975 0.982976 Yb\n0.750000 0.316025 0.017024 Yb\n0.750000 0.183975 0.517024 Yb\n0.250000 0.816025 0.482976 Yb\n0.250000 0.071449 0.141843 Co\n0.750000 0.928551 0.858157 Co\n0.750000 0.571449 0.358157 Co\n0.250000 0.428551 0.641843 Co\n0.250000 0.394279 0.306521 Ge\n0.750000 0.605721 0.693479 Ge\n0.750000 0.894279 0.193479 Ge\n0.250000 0.105721 0.806521 Ge\n",
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"formula_full": "Yb4 Co4 Ge4",
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{
"id": "mp-726075",
"created_at": "2022-09-04T14:43:13.669202Z",
"structure_string": "Hg4 N4 O16\n1.0\n6.893415 0.000000 0.000000\n0.000000 6.875406 0.000000\n0.000000 3.150824 9.688963\nHg N O\n4 4 16\ndirect\n0.479110 0.007021 0.745887 Hg\n0.020890 0.007021 0.245887 Hg\n0.520890 0.992979 0.254113 Hg\n0.979110 0.992979 0.754113 Hg\n0.317084 0.420159 0.396179 N\n0.182916 0.420159 0.896179 N\n0.682916 0.579841 0.603821 N\n0.817084 0.579841 0.103821 N\n0.230538 0.880845 0.707526 O\n0.269462 0.880845 0.207526 O\n0.769462 0.119155 0.292474 O\n0.730538 0.119155 0.792474 O\n0.276663 0.231733 0.442679 O\n0.223337 0.231733 0.942679 O\n0.723337 0.768267 0.557321 O\n0.776663 0.768267 0.057321 O\n0.484328 0.482392 0.363703 O\n0.015672 0.482392 0.863703 O\n0.515672 0.517608 0.636297 O\n0.984328 0.517608 0.136297 O\n0.176251 0.543985 0.384935 O\n0.323749 0.543985 0.884935 O\n0.823749 0.456015 0.615065 O\n0.676251 0.456015 0.115065 O\n",
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{
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},
{
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{
"id": "mp-1221365",
"created_at": "2022-09-04T14:43:15.313667Z",
"structure_string": "Na4 Mn2 Cd2 Fe2 P6 O24\n1.0\n6.641977 0.000000 0.000000\n-2.471265 8.504467 0.000000\n-2.575911 -1.129893 8.453311\nNa Mn Cd Fe P O\n4 2 2 2 6 24\ndirect\n0.750939 0.022009 0.977548 Na\n0.249052 0.978481 0.022629 Na\n0.745314 0.732321 0.266817 Na\n0.503532 0.503861 0.494807 Na\n0.357422 0.931480 0.619875 Mn\n0.144862 0.378198 0.071190 Mn\n0.251985 0.267629 0.732229 Cd\n0.993715 0.507074 0.495097 Cd\n0.639854 0.061071 0.383092 Fe\n0.860278 0.618476 0.936504 Fe\n0.365241 0.656167 0.865507 P\n0.127716 0.134312 0.345548 P\n0.635207 0.340072 0.135764 P\n0.873145 0.863638 0.659062 P\n0.752787 0.285398 0.717877 P\n0.247671 0.720596 0.275786 P\n0.397894 0.831418 0.838444 O\n0.098973 0.159619 0.170500 O\n0.625903 0.168388 0.180167 O\n0.876178 0.821000 0.830038 O\n0.588016 0.644066 0.976934 O\n0.906408 0.015925 0.352068 O\n0.407978 0.323084 0.011901 O\n0.097763 0.992221 0.681370 O\n0.545539 0.171403 0.743930 O\n0.959996 0.254878 0.829740 O\n0.453733 0.850669 0.261377 O\n0.039811 0.739155 0.148788 O\n0.300588 0.542116 0.707373 O\n0.180637 0.290666 0.457099 O\n0.682548 0.454265 0.286303 O\n0.835750 0.714622 0.548052 O\n0.759693 0.261927 0.543190 O\n0.745713 0.458950 0.741591 O\n0.208680 0.737746 0.438608 O\n0.287352 0.559171 0.260456 O\n0.177570 0.600817 0.940802 O\n0.322401 0.062800 0.404743 O\n0.818803 0.404820 0.057084 O\n0.683354 0.939494 0.590110 O\n",
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}