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{
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"results": [
{
"id": "mp-1845",
"created_at": "2022-09-04T14:42:10.630368Z",
"structure_string": "Ca2 Be26\n1.0\n0.000000 5.118223 5.118223\n5.118223 0.000000 5.118223\n5.118223 5.118223 0.000000\nCa Be\n2 26\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Be\n0.711301 0.288699 0.935321 Be\n0.435321 0.788699 0.211301 Be\n0.211301 0.564679 0.435321 Be\n0.435321 0.564679 0.788699 Be\n0.564679 0.435321 0.211301 Be\n0.564679 0.788699 0.435321 Be\n0.211301 0.435321 0.788699 Be\n0.935321 0.288699 0.064679 Be\n0.064679 0.288699 0.711301 Be\n0.288699 0.064679 0.935321 Be\n0.064679 0.711301 0.935321 Be\n0.288699 0.935321 0.711301 Be\n0.935321 0.711301 0.288699 Be\n0.711301 0.064679 0.288699 Be\n0.711301 0.935321 0.064679 Be\n0.211301 0.788699 0.564679 Be\n0.788699 0.435321 0.564679 Be\n0.788699 0.564679 0.211301 Be\n0.435321 0.211301 0.564679 Be\n0.564679 0.211301 0.788699 Be\n0.788699 0.211301 0.435321 Be\n0.935321 0.064679 0.711301 Be\n0.288699 0.711301 0.064679 Be\n0.064679 0.935321 0.288699 Be\n",
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],
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"volume": 268.1560550614124,
"volume_molar": 5.767405390093343,
"formula_full": "Ca2 Be26",
"formula_reduced": "CaBe13",
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"energy": -103.97927193,
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"spacegroup": 226
},
{
"id": "mp-584012",
"created_at": "2022-09-04T14:42:10.634800Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n4.830816 -0.000123 1.333657\n-3.313128 6.870326 11.999581\n-1.446494 -6.924439 5.237908\nLi Ni P O\n8 4 8 28\ndirect\n0.606528 0.060464 0.886474 Li\n0.106536 0.560489 0.386470 Li\n0.106493 0.939532 0.613547 Li\n0.606516 0.439515 0.113460 Li\n0.893477 0.439539 0.613524 Li\n0.393468 0.939513 0.113527 Li\n0.393511 0.560472 0.886448 Li\n0.893490 0.060488 0.386537 Li\n0.250029 0.749956 0.250115 Ni\n0.250082 0.750174 0.750047 Ni\n0.749943 0.249927 0.749973 Ni\n0.749837 0.249881 0.249936 Ni\n0.388354 0.352462 0.464402 P\n0.888408 0.852449 0.964419 P\n0.111570 0.352535 0.964372 P\n0.611629 0.852439 0.464412 P\n0.388428 0.147472 0.535622 P\n0.888381 0.647562 0.035581 P\n0.111654 0.147543 0.035591 P\n0.611598 0.647551 0.535591 P\n0.271109 0.249984 0.000022 O\n0.770963 0.750011 0.499959 O\n0.228897 0.250016 0.499976 O\n0.729040 0.749996 0.000036 O\n0.403219 0.849609 0.594622 O\n0.903193 0.349884 0.094362 O\n0.403268 0.650355 0.405356 O\n0.903153 0.150211 0.905566 O\n0.096792 0.650401 0.905369 O\n0.596808 0.150115 0.405641 O\n0.096740 0.849646 0.094642 O\n0.596854 0.349789 0.594433 O\n0.179259 0.071420 0.536255 O\n0.679309 0.571457 0.036173 O\n0.320748 0.428582 0.963743 O\n0.820698 0.928547 0.463826 O\n0.179267 0.428571 0.463774 O\n0.679288 0.928543 0.963856 O\n0.320738 0.071432 0.036223 O\n0.820718 0.571461 0.536138 O\n0.526139 0.144880 0.692572 O\n0.026488 0.644823 0.192426 O\n0.973859 0.355118 0.807423 O\n0.473516 0.855180 0.307574 O\n0.973837 0.144882 0.192588 O\n0.473511 0.644835 0.692398 O\n0.526169 0.355117 0.307407 O\n0.026485 0.855176 0.807598 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.644890035859815,
"density_atomic": 0.07753358367783987,
"volume": 619.0865651128033,
"volume_molar": 7.767138411946264,
"formula_full": "Li8 Ni4 P8 O28",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -339.81141447,
"energy_per_atom": -7.0794044681249995,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -310.41141447,
"band_gap": 0.4053,
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"is_magnetic": true,
"total_magnetization": 4.12e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.548000Z",
"spacegroup": 15
},
{
"id": "mp-1219340",
"created_at": "2022-09-04T14:42:10.811990Z",
"structure_string": "Sc1 Fe3 O8\n1.0\n2.933655 4.999077 0.000000\n-2.933655 4.999077 0.000000\n0.000000 3.591387 5.169319\nSc Fe O\n1 3 8\ndirect\n0.500000 0.500000 0.000000 Sc\n0.120489 0.120489 0.619678 Fe\n0.879511 0.879511 0.380322 Fe\n0.500000 0.500000 0.500000 Fe\n0.739832 0.739832 0.285753 O\n0.754224 0.754224 0.722164 O\n0.728028 0.269075 0.262422 O\n0.269075 0.728028 0.262422 O\n0.260168 0.260168 0.714247 O\n0.245776 0.245776 0.277836 O\n0.271972 0.730925 0.737578 O\n0.730925 0.271972 0.737578 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sc",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sc",
"density": 3.7289478123710094,
"density_atomic": 0.07914419236184067,
"volume": 151.62199072216185,
"volume_molar": 7.60907475366894,
"formula_full": "Sc1 Fe3 O8",
"formula_reduced": "ScFe3O8",
"formula_anonymous": "AB3C8",
"energy": -89.70271074,
"energy_per_atom": -7.475225895,
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"energy_uncorrected": -77.43871074,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.895000Z",
"spacegroup": 12
},
{
"id": "mp-1208678",
"created_at": "2022-09-04T14:42:10.500825Z",
"structure_string": "Sm4 Ga4 Ge8 O28\n1.0\n6.641222 0.000000 0.000000\n0.000000 7.328373 0.000000\n0.000000 6.040742 11.489696\nSm Ga Ge O\n4 4 8 28\ndirect\n0.354700 0.741320 0.526550 Sm\n0.645300 0.258680 0.473450 Sm\n0.854700 0.258680 0.973450 Sm\n0.145300 0.741320 0.026550 Sm\n0.399716 0.713885 0.269002 Ga\n0.600284 0.286115 0.730998 Ga\n0.899716 0.286115 0.230998 Ga\n0.100284 0.713885 0.769002 Ga\n0.659096 0.713951 0.045739 Ge\n0.340904 0.286049 0.954261 Ge\n0.159096 0.286049 0.454261 Ge\n0.840904 0.713951 0.545739 Ge\n0.911432 0.800060 0.281170 Ge\n0.088568 0.199940 0.718830 Ge\n0.411432 0.199940 0.218830 Ge\n0.588568 0.800060 0.781170 Ge\n0.373186 0.931230 0.307024 O\n0.626814 0.068770 0.692976 O\n0.873186 0.068770 0.192976 O\n0.126814 0.931230 0.807024 O\n0.825851 0.909483 0.021985 O\n0.174149 0.090517 0.978015 O\n0.325851 0.090517 0.478015 O\n0.674149 0.909483 0.521985 O\n0.609320 0.277626 0.280367 O\n0.390680 0.722374 0.719633 O\n0.109320 0.722374 0.219633 O\n0.890680 0.277626 0.780367 O\n0.999953 0.749834 0.425303 O\n0.000047 0.250166 0.574697 O\n0.499953 0.250166 0.074697 O\n0.500047 0.749834 0.925303 O\n0.445896 0.704356 0.129262 O\n0.554104 0.295644 0.870738 O\n0.945896 0.295644 0.370738 O\n0.054104 0.704356 0.629262 O\n0.841265 0.512338 0.079092 O\n0.158735 0.487662 0.920908 O\n0.341265 0.487662 0.420908 O\n0.658735 0.512338 0.579092 O\n0.687891 0.653445 0.315376 O\n0.312109 0.346555 0.684624 O\n0.187891 0.346555 0.184624 O\n0.812109 0.653445 0.815376 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Ga",
"Ge",
"O"
],
"chemical_system": "Ga-Ge-O-Sm",
"density": 5.670089576386052,
"density_atomic": 0.07868438859588699,
"volume": 559.1960589028455,
"volume_molar": 7.653539498068606,
"formula_full": "Sm4 Ga4 Ge8 O28",
"formula_reduced": "SmGaGe2O7",
"formula_anonymous": "ABC2D7",
"energy": -320.79747467,
"energy_per_atom": -7.290851697045454,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:36.847000Z",
"spacegroup": 14
},
{
"id": "mp-990238",
"created_at": "2022-09-04T14:42:10.507385Z",
"structure_string": "Au1 O2 F6\n1.0\n5.063586 0.000000 0.000000\n1.211621 4.999051 0.000000\n1.028428 0.359952 5.120992\nAu O F\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Au\n0.392842 0.497730 0.474233 O\n0.607158 0.502270 0.525767 O\n0.938273 0.717215 0.815919 F\n0.219679 0.111223 0.674190 F\n0.780321 0.888777 0.325810 F\n0.665528 0.239198 0.909205 F\n0.334472 0.760802 0.090795 F\n0.061727 0.282785 0.184081 F\n",
"nsites": 9,
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"elements": [
"Au",
"O",
"F"
],
"chemical_system": "Au-F-O",
"density": 4.393264784661673,
"density_atomic": 0.06942927882764904,
"volume": 129.62830886291593,
"volume_molar": 8.673776916147059,
"formula_full": "Au1 O2 F6",
"formula_reduced": "Au(OF3)2",
"formula_anonymous": "AB2C6",
"energy": -33.3056936,
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"updated_at": "2021-11-28T01:35:33.865000Z",
"spacegroup": 2
},
{
"id": "mp-1202404",
"created_at": "2022-09-04T14:42:09.235430Z",
"structure_string": "Fe4 S4 O32\n1.0\n0.175338 0.304354 6.756409\n8.345830 -0.319713 0.131622\n-1.872531 12.000819 -0.640641\nFe S O\n4 4 32\ndirect\n0.828175 0.097011 0.074021 Fe\n0.171825 0.902989 0.925979 Fe\n0.829940 0.117131 0.793663 Fe\n0.170060 0.882869 0.206337 Fe\n0.931466 0.185251 0.350684 S\n0.068534 0.814749 0.649316 S\n0.552592 0.765332 0.061461 S\n0.447408 0.234668 0.938539 S\n0.971452 0.990236 0.673394 O\n0.028548 0.009764 0.326606 O\n0.919835 0.698178 0.608839 O\n0.080165 0.301822 0.391161 O\n0.845643 0.213117 0.238016 O\n0.154357 0.786883 0.761984 O\n0.765141 0.183485 0.424494 O\n0.234859 0.816515 0.575506 O\n0.564163 0.199920 0.037843 O\n0.435837 0.800080 0.962157 O\n0.597776 0.245029 0.846233 O\n0.402224 0.754971 0.153767 O\n0.670441 0.616340 0.036630 O\n0.329559 0.383660 0.963370 O\n0.674279 0.908869 0.108507 O\n0.325721 0.091131 0.891493 O\n0.904257 0.020446 0.912363 O\n0.095743 0.979554 0.087637 O\n0.618638 0.531678 0.287722 O\n0.381362 0.468322 0.712278 O\n0.546500 0.056730 0.614496 O\n0.453500 0.943270 0.385504 O\n0.947389 0.335937 0.754199 O\n0.052611 0.664063 0.245801 O\n0.712307 0.650654 0.328390 O\n0.287693 0.349346 0.671610 O\n0.962952 0.308993 0.071295 O\n0.037048 0.691007 0.928705 O\n0.845042 0.464791 0.762982 O\n0.154958 0.535209 0.237018 O\n0.556920 0.955943 0.676720 O\n0.443080 0.044057 0.323280 O\n",
"nsites": 40,
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"elements": [
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"S",
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],
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"density": 2.127814690117826,
"density_atomic": 0.059350120235703324,
"volume": 673.966621148261,
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"formula_full": "Fe4 S4 O32",
"formula_reduced": "FeSO8",
"formula_anonymous": "ABC8",
"energy": -237.06769355,
"energy_per_atom": -5.92669233875,
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"updated_at": "2021-11-28T01:35:40.165000Z",
"spacegroup": 2
},
{
"id": "mp-758683",
"created_at": "2022-09-04T14:42:09.258708Z",
"structure_string": "Li4 Mn4 P4 O16 F4\n1.0\n3.107947 6.624530 0.000000\n-3.107947 6.624530 0.000000\n0.000000 5.072350 8.595061\nLi Mn P O F\n4 4 4 16 4\ndirect\n0.964125 0.460318 0.353783 Li\n0.182982 0.419892 0.015922 Li\n0.460318 0.964125 0.853783 Li\n0.419892 0.182982 0.515922 Li\n0.096501 0.891338 0.732871 Mn\n0.368444 0.812354 0.374914 Mn\n0.891338 0.096501 0.232871 Mn\n0.812354 0.368444 0.874914 Mn\n0.693793 0.952699 0.045520 P\n0.563447 0.378106 0.659383 P\n0.378106 0.563447 0.159383 P\n0.952699 0.693793 0.545520 P\n0.761919 0.115711 0.050806 O\n0.215311 0.498037 0.167466 O\n0.664422 0.795809 0.215535 O\n0.804636 0.229649 0.714865 O\n0.617693 0.523621 0.487957 O\n0.373869 0.557677 0.770309 O\n0.922184 0.778951 0.936610 O\n0.468102 0.098739 0.987776 O\n0.115711 0.761919 0.550806 O\n0.498037 0.215311 0.667466 O\n0.229649 0.804636 0.214865 O\n0.523621 0.617693 0.987957 O\n0.557677 0.373869 0.270309 O\n0.778951 0.922184 0.436610 O\n0.795809 0.664422 0.715535 O\n0.098739 0.468102 0.487776 O\n0.295800 0.982970 0.541608 F\n0.089623 0.149914 0.312154 F\n0.982970 0.295800 0.041608 F\n0.149914 0.089623 0.812154 F\n",
"nsites": 32,
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"elements": [
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"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 3.300204778109059,
"density_atomic": 0.09041538669433866,
"volume": 353.9220609450059,
"volume_molar": 6.660526465875388,
"formula_full": "Li4 Mn4 P4 O16 F4",
"formula_reduced": "LiMnPO4F",
"formula_anonymous": "ABCDE4",
"energy": -236.20232278,
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"spacegroup": 9
},
{
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