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{
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{
"id": "mp-1080246",
"created_at": "2022-09-04T14:39:08.552215Z",
"structure_string": "Mn12 H2 O24\n1.0\n2.963993 4.663095 0.000000\n-2.963993 4.663095 0.000000\n0.000000 0.569292 13.901040\nMn H O\n12 2 24\ndirect\n0.747252 0.498520 0.502470 Mn\n0.252820 0.998873 0.500671 Mn\n0.482204 0.232571 0.155243 Mn\n0.989331 0.738613 0.158845 Mn\n0.518087 0.257184 0.845236 Mn\n0.008170 0.768799 0.845225 Mn\n0.498520 0.747252 0.002470 Mn\n0.998873 0.252820 0.000671 Mn\n0.738613 0.989331 0.658845 Mn\n0.232571 0.482204 0.655243 Mn\n0.768799 0.008170 0.345225 Mn\n0.257184 0.518087 0.345236 Mn\n0.711839 0.472638 0.257928 H\n0.472638 0.711839 0.757928 H\n0.668759 0.413937 0.933133 O\n0.164315 0.918328 0.933818 O\n0.330333 0.082446 0.070132 O\n0.834205 0.583569 0.069574 O\n0.413937 0.668759 0.433133 O\n0.918328 0.164315 0.433818 O\n0.583569 0.834205 0.569574 O\n0.082446 0.330333 0.570132 O\n0.164962 0.414516 0.904607 O\n0.661156 0.911039 0.903740 O\n0.334965 0.580331 0.097753 O\n0.834877 0.089580 0.096846 O\n0.414516 0.164962 0.404607 O\n0.911039 0.661156 0.403740 O\n0.580331 0.334965 0.597753 O\n0.089580 0.834877 0.596846 O\n0.363374 0.611281 0.768954 O\n0.855835 0.106713 0.772456 O\n0.142824 0.396731 0.231505 O\n0.648105 0.892071 0.231822 O\n0.611281 0.363374 0.268954 O\n0.106713 0.855835 0.272456 O\n0.396731 0.142824 0.731505 O\n0.892071 0.648105 0.731822 O\n",
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"elements": [
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"volume": 384.2631385580647,
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"formula_full": "Mn12 H2 O24",
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"energy": -302.82498451000004,
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"updated_at": "2021-11-28T01:34:26.161000Z",
"spacegroup": 9
},
{
"id": "mp-1093836",
"created_at": "2022-09-04T14:39:08.552209Z",
"structure_string": "Sc2 In1 Tc1\n1.0\n-5.140923 6.899033 9.484310\n5.140923 -6.899033 9.484310\n5.140923 6.899033 -9.484310\nSc In Tc\n2 1 1\ndirect\n0.000000 0.213831 0.213831 Sc\n0.000000 0.786169 0.786169 Sc\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
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"elements": [
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"In",
"Tc"
],
"chemical_system": "In-Sc-Tc",
"density": 0.3736020515776211,
"density_atomic": 0.0029727948358371542,
"volume": 1345.535168380895,
"volume_molar": 202.57505453800127,
"formula_full": "Sc2 In1 Tc1",
"formula_reduced": "Sc2InTc",
"formula_anonymous": "ABC2",
"energy": -16.23917371,
"energy_per_atom": -4.0597934275,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:40.170000Z",
"spacegroup": 71
},
{
"id": "mp-1195074",
"created_at": "2022-09-04T14:39:08.552017Z",
"structure_string": "U8 Pb4 S20\n1.0\n7.453626 0.000000 0.000000\n0.000000 8.246950 0.000000\n0.000000 0.038187 11.692076\nU Pb S\n8 4 20\ndirect\n0.019568 0.498111 0.317752 U\n0.519568 0.501889 0.182248 U\n0.980432 0.501889 0.682248 U\n0.480432 0.498111 0.817752 U\n0.075462 0.743531 0.007288 U\n0.575462 0.256469 0.492712 U\n0.924538 0.256469 0.992712 U\n0.424538 0.743531 0.507288 U\n0.013845 0.990706 0.323412 Pb\n0.513845 0.009294 0.176588 Pb\n0.986155 0.009294 0.676588 Pb\n0.486155 0.990706 0.823412 Pb\n0.163491 0.452758 0.097708 S\n0.663491 0.547242 0.402292 S\n0.836509 0.547242 0.902292 S\n0.336509 0.452758 0.597708 S\n0.453400 0.715908 0.001229 S\n0.953400 0.284092 0.498771 S\n0.546600 0.284092 0.998771 S\n0.046600 0.715908 0.501229 S\n0.336227 0.280721 0.315632 S\n0.836227 0.719279 0.184368 S\n0.663773 0.719279 0.684368 S\n0.163773 0.280721 0.815632 S\n0.659687 0.961774 0.413853 S\n0.159687 0.038226 0.086147 S\n0.340313 0.038226 0.586147 S\n0.840313 0.961774 0.913853 S\n0.304719 0.728874 0.282770 S\n0.804719 0.271126 0.217230 S\n0.695281 0.271126 0.717230 S\n0.195281 0.728874 0.782770 S\n",
"nsites": 32,
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"elements": [
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"Pb",
"S"
],
"chemical_system": "Pb-S-U",
"density": 7.7962225284686175,
"density_atomic": 0.04452432967181196,
"volume": 718.7081812544159,
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"formula_full": "U8 Pb4 S20",
"formula_reduced": "U2PbS5",
"formula_anonymous": "AB2C5",
"energy": -235.50477991,
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"energy_uncorrected": -225.44477991,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:29.647000Z",
"spacegroup": 14
},
{
"id": "mp-1111075",
"created_at": "2022-09-04T14:39:08.543831Z",
"structure_string": "Na2 In1 As1 F6\n1.0\n0.000000 4.577509 4.577509\n4.577509 0.000000 4.577509\n4.577509 4.577509 0.000000\nNa In As F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 As\n0.226016 0.226016 0.773984 F\n0.226016 0.773984 0.773984 F\n0.773984 0.773984 0.226016 F\n0.226016 0.773984 0.226016 F\n0.773984 0.226016 0.773984 F\n0.773984 0.226016 0.226016 F\n",
"nsites": 10,
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"elements": [
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"In",
"As",
"F"
],
"chemical_system": "As-F-In-Na",
"density": 3.027185142632443,
"density_atomic": 0.052129358884506795,
"volume": 191.83048121031217,
"volume_molar": 11.55230159907035,
"formula_full": "Na2 In1 As1 F6",
"formula_reduced": "Na2InAsF6",
"formula_anonymous": "ABC2D6",
"energy": -44.7581624,
"energy_per_atom": -4.47581624,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:40.548000Z",
"spacegroup": 225
},
{
"id": "mp-989529",
"created_at": "2022-09-04T14:39:08.537866Z",
"structure_string": "K1 Rb2 In1 Cl6\n1.0\n0.000000 5.531178 5.531178\n5.531178 0.000000 5.531178\n5.531178 5.531178 0.000000\nK Rb In Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.770198 0.229802 0.229802 Cl\n0.229802 0.229802 0.770198 Cl\n0.229802 0.770198 0.770198 Cl\n0.229802 0.770198 0.229802 Cl\n0.770198 0.229802 0.770198 Cl\n0.770198 0.770198 0.229802 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Rb",
"In",
"Cl"
],
"chemical_system": "Cl-In-K-Rb",
"density": 2.637552668877206,
"density_atomic": 0.029547252253858108,
"volume": 338.4409458478244,
"volume_molar": 20.38139014843136,
"formula_full": "K1 Rb2 In1 Cl6",
"formula_reduced": "KRb2InCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.89084209,
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"spacegroup": 225
},
{
"id": "mp-29694",
"created_at": "2022-09-04T14:39:08.537010Z",
"structure_string": "K4 Au4 Br16\n1.0\n6.856801 0.000000 0.000000\n0.000000 9.609528 0.000000\n0.000000 1.762100 13.027760\nK Au Br\n4 4 16\ndirect\n0.556207 0.211052 0.816753 K\n0.943793 0.211052 0.316753 K\n0.443793 0.788948 0.183247 K\n0.056207 0.788948 0.683247 K\n0.500000 0.500000 0.500000 Au\n0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.239658 0.662036 0.426314 Br\n0.260342 0.662036 0.926314 Br\n0.760342 0.337964 0.573686 Br\n0.739658 0.337964 0.073686 Br\n0.706842 0.871345 0.953138 Br\n0.206842 0.128655 0.546862 Br\n0.293158 0.128655 0.046862 Br\n0.793158 0.871345 0.453138 Br\n0.055780 0.090267 0.816375 Br\n0.555780 0.909733 0.683625 Br\n0.944220 0.909733 0.183625 Br\n0.444220 0.090267 0.316375 Br\n0.849071 0.504896 0.828455 Br\n0.349071 0.495104 0.671545 Br\n0.150929 0.495104 0.171545 Br\n0.650929 0.504896 0.328455 Br\n",
"nsites": 24,
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"elements": [
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"Au",
"Br"
],
"chemical_system": "Au-Br-K",
"density": 4.2997299759361,
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"volume": 858.4071992435739,
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"formula_full": "K4 Au4 Br16",
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"updated_at": "2021-11-28T01:34:34.895000Z",
"spacegroup": 14
},
{
"id": "mp-1195887",
"created_at": "2022-09-04T14:39:08.522155Z",
"structure_string": "Na6 U12 Cr2 F60\n1.0\n4.951977 -8.577077 0.000000\n4.951977 8.577077 0.000000\n0.000000 0.000000 13.073712\nNa U Cr F\n6 12 2 60\ndirect\n0.666667 0.333333 0.662641 Na\n0.666667 0.333333 0.162641 Na\n0.333333 0.666667 0.337359 Na\n0.333333 0.666667 0.837359 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.075353 0.675251 0.601738 U\n0.599898 0.924647 0.601738 U\n0.324749 0.400102 0.601738 U\n0.075353 0.400102 0.101738 U\n0.324749 0.924647 0.101738 U\n0.599898 0.675251 0.101738 U\n0.924647 0.324749 0.398262 U\n0.400102 0.075353 0.398262 U\n0.675251 0.599898 0.398262 U\n0.924647 0.599898 0.898262 U\n0.675251 0.075353 0.898262 U\n0.400102 0.324749 0.898262 U\n0.000000 0.000000 0.750000 Cr\n0.000000 0.000000 0.250000 Cr\n0.868847 0.566634 0.715774 F\n0.697787 0.131153 0.715774 F\n0.433366 0.302213 0.715774 F\n0.868847 0.302213 0.215774 F\n0.433366 0.131153 0.215774 F\n0.697787 0.566634 0.215774 F\n0.131153 0.433366 0.284226 F\n0.302213 0.868847 0.284226 F\n0.566634 0.697787 0.284226 F\n0.131153 0.697787 0.784226 F\n0.566634 0.868847 0.784226 F\n0.302213 0.433366 0.784226 F\n0.884643 0.693218 0.519340 F\n0.808576 0.115357 0.519340 F\n0.306782 0.191424 0.519340 F\n0.884643 0.191424 0.019340 F\n0.306782 0.115357 0.019340 F\n0.808576 0.693218 0.019340 F\n0.115357 0.306782 0.480660 F\n0.191424 0.884643 0.480660 F\n0.693218 0.808576 0.480660 F\n0.115357 0.808576 0.980660 F\n0.693218 0.884643 0.980660 F\n0.191424 0.306782 0.980660 F\n0.120379 0.587537 0.449136 F\n0.467158 0.879621 0.449136 F\n0.412463 0.532842 0.449136 F\n0.120379 0.532842 0.949136 F\n0.412463 0.879621 0.949136 F\n0.467158 0.587537 0.949136 F\n0.879621 0.412463 0.550864 F\n0.532842 0.120379 0.550864 F\n0.587537 0.467158 0.550864 F\n0.879621 0.467158 0.050864 F\n0.587537 0.120379 0.050864 F\n0.532842 0.412463 0.050864 F\n0.085710 0.902914 0.661231 F\n0.817204 0.914290 0.661231 F\n0.097086 0.182796 0.661231 F\n0.085710 0.182796 0.161231 F\n0.097086 0.914290 0.161231 F\n0.817204 0.902914 0.161231 F\n0.914290 0.097086 0.338769 F\n0.182796 0.085710 0.338769 F\n0.902914 0.817204 0.338769 F\n0.914290 0.817204 0.838769 F\n0.902914 0.085710 0.838769 F\n0.182796 0.097086 0.838769 F\n0.340660 0.829184 0.637432 F\n0.488524 0.659340 0.637432 F\n0.170816 0.511476 0.637432 F\n0.340660 0.511476 0.137432 F\n0.170816 0.659340 0.137432 F\n0.488524 0.829184 0.137432 F\n0.659340 0.170816 0.362568 F\n0.511476 0.340660 0.362568 F\n0.829184 0.488524 0.362568 F\n0.659340 0.488524 0.862568 F\n0.829184 0.340660 0.862568 F\n0.511476 0.170816 0.862568 F\n",
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"volume": 1110.57230031147,
"volume_molar": 8.36002839579083,
"formula_full": "Na6 U12 Cr2 F60",
"formula_reduced": "Na3U6CrF30",
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"energy": -577.71302465,
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"updated_at": "2021-11-28T01:34:37.410000Z",
"spacegroup": 165
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{
"id": "mp-1246571",
"created_at": "2022-09-04T14:39:08.510929Z",
"structure_string": "Mn4 Co2 N4\n1.0\n2.865935 0.000000 0.000000\n0.000000 2.869581 0.000000\n0.000000 0.000000 11.492130\nMn Co N\n4 2 4\ndirect\n0.246411 0.250000 0.901545 Mn\n0.246411 0.250000 0.598455 Mn\n0.753589 0.750000 0.098455 Mn\n0.753589 0.750000 0.401545 Mn\n0.253193 0.250000 0.250000 Co\n0.746807 0.750000 0.750000 Co\n0.250967 0.250000 0.412601 N\n0.250967 0.250000 0.087399 N\n0.749033 0.750000 0.587399 N\n0.749033 0.750000 0.912601 N\n",
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"formula_full": "Mn4 Co2 N4",
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{
"id": "mp-772439",
"created_at": "2022-09-04T14:39:08.509123Z",
"structure_string": "Li24 Al8 Fe8 O32\n1.0\n-5.351163 5.351163 6.825641\n5.351163 -5.351163 6.825641\n5.351163 5.351163 -6.825641\nLi Al Fe O\n24 8 8 32\ndirect\n0.929314 0.106112 0.155999 Li\n0.820686 0.143888 0.344001 Li\n0.893888 0.049886 0.823201 Li\n0.523315 0.179314 0.323201 Li\n0.441908 0.292369 0.132577 Li\n0.715441 0.564586 0.140426 Li\n0.226685 0.070686 0.176799 Li\n0.856112 0.200114 0.676799 Li\n0.707631 0.840208 0.149539 Li\n0.435414 0.575840 0.150855 Li\n0.799886 0.476685 0.655999 Li\n0.950114 0.773315 0.844001 Li\n0.314586 0.674160 0.349145 Li\n0.424985 0.284559 0.849145 Li\n0.042369 0.409792 0.350461 Li\n0.690669 0.558092 0.850461 Li\n0.034559 0.685414 0.359574 Li\n0.424160 0.575015 0.859574 Li\n0.590208 0.940669 0.632577 Li\n0.308092 0.957631 0.367423 Li\n0.159792 0.309331 0.867423 Li\n0.325840 0.674985 0.640426 Li\n0.059331 0.691908 0.649539 Li\n0.325015 0.965441 0.650855 Li\n0.748996 0.414026 0.301565 Al\n0.164026 0.362461 0.165030 Al\n0.552569 0.251004 0.665030 Al\n0.585974 0.887539 0.334970 Al\n0.637539 0.802569 0.801565 Al\n0.001004 0.835974 0.198435 Al\n0.112461 0.447431 0.698435 Al\n0.197431 0.998996 0.834970 Al\n0.450324 0.925330 0.998528 Fe\n0.548205 0.549676 0.475007 Fe\n0.675330 0.176802 0.975007 Fe\n0.823198 0.798205 0.498528 Fe\n0.299676 0.324670 0.501472 Fe\n0.074670 0.073198 0.524993 Fe\n0.201795 0.700324 0.024993 Fe\n0.926802 0.451795 0.001472 Fe\n0.831704 0.267749 0.242725 O\n0.338980 0.081704 0.063955 O\n0.598078 0.354856 0.081326 O\n0.864690 0.641276 0.092946 O\n0.885310 0.608724 0.407054 O\n0.648005 0.393243 0.399475 O\n0.411020 0.168296 0.436045 O\n0.358724 0.451670 0.223414 O\n0.521744 0.114690 0.723414 O\n0.918296 0.982251 0.257275 O\n0.143243 0.243768 0.245238 O\n0.751470 0.351995 0.745238 O\n0.645144 0.726470 0.243222 O\n0.104856 0.523530 0.256778 O\n0.483248 0.401922 0.756778 O\n0.606757 0.006232 0.254762 O\n0.724975 0.661020 0.742725 O\n0.391276 0.798330 0.276586 O\n0.228256 0.135310 0.776586 O\n0.732251 0.974975 0.563955 O\n0.476470 0.733248 0.581326 O\n0.101995 0.856757 0.100525 O\n0.993768 0.248530 0.600525 O\n0.201670 0.478256 0.592946 O\n0.548330 0.771744 0.907054 O\n0.756232 0.001470 0.899475 O\n0.273530 0.516752 0.918674 O\n0.151922 0.895144 0.418674 O\n0.017749 0.275025 0.936045 O\n0.025025 0.588980 0.757275 O\n0.266752 0.848078 0.743222 O\n0.998530 0.898005 0.754762 O\n",
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],
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"density_atomic": 0.09209428966572261,
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"formula_full": "Li24 Al8 Fe8 O32",
"formula_reduced": "Li3AlFeO4",
"formula_anonymous": "ABC3D4",
"energy": -474.25972271,
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"energy_uncorrected": -434.22772271,
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"updated_at": "2021-11-28T01:34:40.497000Z",
"spacegroup": 88
},
{
"id": "mp-647557",
"created_at": "2022-09-04T14:39:08.507950Z",
"structure_string": "Zr8 Pb8 O24\n1.0\n6.042341 0.000000 0.000000\n0.000000 8.386099 0.000000\n0.000000 0.000000 11.956119\nZr Pb O\n8 8 24\ndirect\n0.741378 0.754192 0.380220 Zr\n0.241378 0.754192 0.119780 Zr\n0.258622 0.754192 0.619780 Zr\n0.259069 0.252163 0.619546 Zr\n0.240931 0.252163 0.119546 Zr\n0.740931 0.252163 0.380454 Zr\n0.759069 0.252163 0.880454 Zr\n0.758622 0.754192 0.880220 Zr\n0.309268 0.988593 0.863110 Pb\n0.690732 0.988593 0.136890 Pb\n0.809268 0.988593 0.636890 Pb\n0.307655 0.489313 0.857771 Pb\n0.692345 0.489313 0.142229 Pb\n0.190732 0.988593 0.363110 Pb\n0.807655 0.489313 0.642229 Pb\n0.192345 0.489313 0.357771 Pb\n0.000000 0.773586 0.000000 O\n0.453516 0.751623 0.764532 O\n0.533434 0.275305 0.240604 O\n0.210154 0.508538 0.624089 O\n0.953516 0.751623 0.735468 O\n0.000000 0.792910 0.500000 O\n0.789846 0.508538 0.375911 O\n0.546484 0.751623 0.235468 O\n0.500000 0.792910 0.000000 O\n0.716438 0.007489 0.850459 O\n0.033434 0.275305 0.259396 O\n0.000000 0.249796 0.500000 O\n0.710154 0.508538 0.875911 O\n0.216438 0.007489 0.649541 O\n0.046484 0.751623 0.264532 O\n0.500000 0.773586 0.500000 O\n0.466566 0.275305 0.759396 O\n0.783562 0.007489 0.350459 O\n0.500000 0.249796 0.000000 O\n0.289846 0.508538 0.124089 O\n0.283562 0.007489 0.149541 O\n0.500000 0.249277 0.500000 O\n0.966566 0.275305 0.740604 O\n0.000000 0.249277 0.000000 O\n",
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"formula_full": "Zr8 Pb8 O24",
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"updated_at": "2021-11-28T01:34:30.850000Z",
"spacegroup": 32
},
{
"id": "mp-1221088",
"created_at": "2022-09-04T14:39:08.506425Z",
"structure_string": "Na1 Ce2 Se3\n1.0\n-2.114640 2.989617 6.443537\n2.114640 -2.989617 6.443537\n2.114640 2.989617 -6.443537\nNa Ce Se\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.664937 0.664937 0.000000 Ce\n0.335063 0.335063 0.000000 Ce\n0.500000 0.000000 0.500000 Se\n0.170161 0.670161 0.500000 Se\n0.829839 0.329839 0.500000 Se\n",
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"formula_full": "Na1 Ce2 Se3",
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},
{
"id": "mp-1074131",
"created_at": "2022-09-04T14:39:08.505430Z",
"structure_string": "Mg8 Si14\n1.0\n4.401220 0.000000 0.000000\n-0.376592 6.794361 0.000000\n-0.381226 -1.006020 13.556076\nMg Si\n8 14\ndirect\n0.721636 0.905855 0.101115 Mg\n0.793891 0.676917 0.516115 Mg\n0.268201 0.970020 0.669970 Mg\n0.243408 0.475270 0.338991 Mg\n0.680571 0.440973 0.154570 Mg\n0.252947 0.333895 0.836019 Mg\n0.256461 0.360188 0.560139 Mg\n0.278148 0.961569 0.412112 Mg\n0.676431 0.589787 0.944320 Si\n0.727683 0.237812 0.970016 Si\n0.231413 0.090572 0.022123 Si\n0.192282 0.721043 0.005987 Si\n0.735314 0.306547 0.432849 Si\n0.789671 0.063272 0.551653 Si\n0.791826 0.050361 0.815210 Si\n0.258578 0.115779 0.200559 Si\n0.762744 0.751260 0.305490 Si\n0.595098 0.709254 0.782173 Si\n0.041885 0.601160 0.707120 Si\n0.211730 0.738065 0.192372 Si\n0.769561 0.111411 0.283866 Si\n0.716810 0.285342 0.693632 Si\n",
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"elements": [
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],
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}
]
}