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{
"id": "mp-34864",
"created_at": "2022-09-04T14:40:40.680720Z",
"structure_string": "V2 Fe4 O8\n1.0\n-3.017816 3.060166 4.301716\n3.017816 -3.060166 4.301716\n3.017816 3.060166 -4.301716\nV Fe O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.620395 0.870395 0.750000 Fe\n0.379605 0.129605 0.250000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.251496 0.265089 0.513593 O\n0.251496 0.737903 0.986407 O\n0.767027 0.263450 0.503577 O\n0.259873 0.263450 0.996423 O\n0.740127 0.736550 0.003577 O\n0.748504 0.262097 0.013593 O\n0.232973 0.736550 0.496423 O\n0.748504 0.734911 0.486407 O\n",
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{
"id": "mp-19481",
"created_at": "2022-09-04T14:40:40.682131Z",
"structure_string": "Rb8 V4 P8 O32\n1.0\n7.183343 0.000000 0.000000\n0.000000 9.224833 0.000000\n0.000000 0.000000 13.268267\nRb V P O\n8 4 8 32\ndirect\n0.767086 0.389317 0.589432 Rb\n0.267086 0.110683 0.410568 Rb\n0.232914 0.889317 0.910568 Rb\n0.732914 0.610683 0.089432 Rb\n0.728842 0.169955 0.911129 Rb\n0.228842 0.330045 0.088871 Rb\n0.271158 0.669955 0.588871 Rb\n0.771158 0.830045 0.411129 Rb\n0.745004 0.245498 0.305501 V\n0.245004 0.254502 0.694499 V\n0.254996 0.745498 0.194499 V\n0.754996 0.754502 0.805501 V\n0.584995 0.007172 0.664923 P\n0.084995 0.492828 0.335077 P\n0.415005 0.507172 0.835077 P\n0.915005 0.992828 0.164923 P\n0.489374 0.528526 0.346712 P\n0.989374 0.971474 0.653288 P\n0.510626 0.028526 0.153288 P\n0.010626 0.471474 0.846712 P\n0.527727 0.921750 0.573771 O\n0.027727 0.578250 0.426229 O\n0.472273 0.421750 0.926229 O\n0.972273 0.078250 0.073771 O\n0.590324 0.919705 0.764994 O\n0.090324 0.580295 0.235006 O\n0.409676 0.419705 0.735006 O\n0.909676 0.080295 0.264994 O\n0.299125 0.431517 0.348637 O\n0.799125 0.068483 0.651363 O\n0.700875 0.931517 0.151363 O\n0.200875 0.568483 0.848637 O\n0.483979 0.152190 0.683822 O\n0.983979 0.347810 0.316178 O\n0.516021 0.652190 0.816178 O\n0.016021 0.847810 0.183822 O\n0.557407 0.171502 0.210428 O\n0.057407 0.328498 0.789572 O\n0.442593 0.671502 0.289572 O\n0.942593 0.828498 0.710428 O\n0.874232 0.560741 0.781386 O\n0.374232 0.939259 0.218614 O\n0.125768 0.060741 0.718614 O\n0.625768 0.439259 0.281386 O\n0.825448 0.801202 0.917188 O\n0.325448 0.698798 0.082812 O\n0.174552 0.301202 0.582812 O\n0.674552 0.198798 0.417188 O\n0.949376 0.441981 0.953015 O\n0.449376 0.058019 0.046985 O\n0.050624 0.941981 0.546985 O\n0.550624 0.558019 0.453015 O\n",
"nsites": 52,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "O-P-Rb-V",
"density": 3.111121829838769,
"density_atomic": 0.059143091818363275,
"volume": 879.2235644308095,
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"formula_full": "Rb8 V4 P8 O32",
"formula_reduced": "Rb2V(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -384.72553537,
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"updated_at": "2021-11-28T01:35:02.520000Z",
"spacegroup": 19
},
{
"id": "mp-1184465",
"created_at": "2022-09-04T14:40:40.685768Z",
"structure_string": "Co2 Pb6\n1.0\n8.589771 0.059744 -0.001324\n-4.242867 7.265750 0.004511\n0.001858 -0.001037 3.551676\nCo Pb\n2 6\ndirect\n0.334779 0.666748 0.749595 Co\n0.665037 0.333109 0.250409 Co\n0.192266 0.385903 0.249558 Pb\n0.607375 0.803315 0.249586 Pb\n0.193419 0.803921 0.249750 Pb\n0.807047 0.612489 0.750228 Pb\n0.394046 0.197505 0.750366 Pb\n0.806028 0.197005 0.750499 Pb\n",
"nsites": 8,
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"elements": [
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],
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"density": 10.154828458240738,
"density_atomic": 0.0359446427240411,
"volume": 222.5644600620639,
"volume_molar": 16.753931333339338,
"formula_full": "Co2 Pb6",
"formula_reduced": "CoPb3",
"formula_anonymous": "AB3",
"energy": -33.59405873,
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"energy_uncorrected": -33.59405873,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:06.454000Z",
"spacegroup": 63
},
{
"id": "mp-542484",
"created_at": "2022-09-04T14:40:40.705934Z",
"structure_string": "Sr10 Cd6\n1.0\n-4.331728 4.331728 8.432090\n4.331728 -4.331728 8.432090\n4.331728 4.331728 -8.432090\nSr Cd\n10 6\ndirect\n0.978854 0.478854 0.163017 Sr\n0.478854 0.315837 0.500000 Sr\n0.684163 0.184163 0.163017 Sr\n0.000000 0.000000 0.000000 Sr\n0.184163 0.021146 0.500000 Sr\n0.815837 0.978854 0.500000 Sr\n0.315837 0.815837 0.836983 Sr\n0.521146 0.684163 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.021146 0.521146 0.836983 Sr\n0.122473 0.377527 0.500000 Cd\n0.377527 0.877527 0.255054 Cd\n0.622473 0.122473 0.744946 Cd\n0.750000 0.750000 0.000000 Cd\n0.877527 0.622473 0.500000 Cd\n0.250000 0.250000 0.000000 Cd\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sr",
"Cd"
],
"chemical_system": "Cd-Sr",
"density": 4.068644836053746,
"density_atomic": 0.025281474580475877,
"volume": 632.8744768849962,
"volume_molar": 23.820369895080084,
"formula_full": "Sr10 Cd6",
"formula_reduced": "Sr5Cd3",
"formula_anonymous": "A3B5",
"energy": -26.35434544,
"energy_per_atom": -1.64714659,
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"energy_uncorrected": -26.35434544,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.363000Z",
"spacegroup": 140
},
{
"id": "mp-1187387",
"created_at": "2022-09-04T14:40:40.705803Z",
"structure_string": "Tb1 Pu1\n1.0\n1.776928 -3.077729 0.000000\n1.776928 3.077729 0.000000\n0.000000 0.000000 5.861421\nTb Pu\n1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.500000 Pu\n",
"nsites": 2,
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"elements": [
"Tb",
"Pu"
],
"chemical_system": "Pu-Tb",
"density": 10.436156187894095,
"density_atomic": 0.031195853811909417,
"volume": 64.111083865782,
"volume_molar": 19.30429856579521,
"formula_full": "Tb1 Pu1",
"formula_reduced": "TbPu",
"formula_anonymous": "AB",
"energy": -18.58269594,
"energy_per_atom": -9.29134797,
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"energy_uncorrected": -18.58269594,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.3881045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.554000Z",
"spacegroup": 187
},
{
"id": "mp-1458",
"created_at": "2022-09-04T14:40:40.711627Z",
"structure_string": "Nb6 Ir2\n1.0\n5.183769 0.000000 0.000000\n0.000000 5.183769 0.000000\n0.000000 0.000000 5.183769\nNb Ir\n6 2\ndirect\n0.500000 0.250000 0.000000 Nb\n0.500000 0.750000 0.000000 Nb\n0.250000 0.000000 0.500000 Nb\n0.750000 0.000000 0.500000 Nb\n0.000000 0.500000 0.250000 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 8,
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"elements": [
"Nb",
"Ir"
],
"chemical_system": "Ir-Nb",
"density": 11.228046236687835,
"density_atomic": 0.057431884433833735,
"volume": 139.29544675164993,
"volume_molar": 10.48570984456901,
"formula_full": "Nb6 Ir2",
"formula_reduced": "Nb3Ir",
"formula_anonymous": "AB3",
"energy": -81.50600203,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:02.786000Z",
"spacegroup": 223
},
{
"id": "mp-2827",
"created_at": "2022-09-04T14:40:40.715505Z",
"structure_string": "Y1 Co5\n1.0\n2.463778 -4.267388 0.000000\n2.463778 4.267388 0.000000\n0.000000 0.000000 3.960738\nY Co\n1 5\ndirect\n0.000000 0.000000 0.000000 Y\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n",
"nsites": 6,
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"elements": [
"Y",
"Co"
],
"chemical_system": "Co-Y",
"density": 7.647614378048947,
"density_atomic": 0.07204128240450336,
"volume": 83.28558015265057,
"volume_molar": 8.35929144929207,
"formula_full": "Y1 Co5",
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"formula_anonymous": "AB5",
"energy": -42.63508071,
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"updated_at": "2021-11-28T01:35:06.633000Z",
"spacegroup": 191
},
{
"id": "mp-686175",
"created_at": "2022-09-04T14:40:40.716516Z",
"structure_string": "Si4 Bi60 O100\n1.0\n15.372633 -7.245835 0.000000\n15.372633 7.245835 0.000000\n11.957334 0.000000 12.076511\nSi Bi O\n4 60 100\ndirect\n0.799669 0.799669 0.799669 Si\n0.600152 0.600152 0.600152 Si\n0.400011 0.400011 0.400011 Si\n0.200278 0.200278 0.200278 Si\n0.911527 0.719621 0.575024 Bi\n0.970271 0.798954 0.282894 Bi\n0.815533 0.511984 0.677259 Bi\n0.893903 0.560646 0.395477 Bi\n0.921074 0.787056 0.099409 Bi\n0.811557 0.311029 0.616728 Bi\n0.995997 0.496532 0.159500 Bi\n0.712758 0.519267 0.377982 Bi\n0.872668 0.015951 0.712794 Bi\n0.916107 0.213965 0.406838 Bi\n0.757307 0.599265 0.091768 Bi\n0.978492 0.311511 0.116367 Bi\n0.616624 0.314202 0.474428 Bi\n0.816421 0.009539 0.509573 Bi\n0.691344 0.360024 0.200544 Bi\n0.719621 0.575024 0.911527 Bi\n0.905932 0.077741 0.210996 Bi\n0.605336 0.113970 0.417581 Bi\n0.798954 0.282894 0.970271 Bi\n0.509637 0.321707 0.177962 Bi\n0.677259 0.815533 0.511984 Bi\n0.718558 0.024174 0.202468 Bi\n0.560646 0.395477 0.893903 Bi\n0.787056 0.099409 0.921074 Bi\n0.418241 0.113672 0.273933 Bi\n0.616728 0.811557 0.311029 Bi\n0.496532 0.159500 0.995997 Bi\n0.519267 0.377982 0.712758 Bi\n0.712794 0.872668 0.015951 Bi\n0.406838 0.916107 0.213965 Bi\n0.599265 0.091768 0.757307 Bi\n0.311511 0.116367 0.978492 Bi\n0.474428 0.616624 0.314202 Bi\n0.509573 0.816421 0.009539 Bi\n0.360024 0.200544 0.691344 Bi\n0.575024 0.911527 0.719621 Bi\n0.210996 0.905932 0.077741 Bi\n0.417581 0.605336 0.113970 Bi\n0.282894 0.970271 0.798954 Bi\n0.321707 0.177962 0.509637 Bi\n0.511984 0.677259 0.815533 Bi\n0.202468 0.718558 0.024174 Bi\n0.395477 0.893903 0.560646 Bi\n0.099409 0.921074 0.787056 Bi\n0.273933 0.418241 0.113672 Bi\n0.311029 0.616728 0.811557 Bi\n0.159500 0.995997 0.496532 Bi\n0.377982 0.712758 0.519267 Bi\n0.015951 0.712794 0.872668 Bi\n0.213965 0.406838 0.916107 Bi\n0.091768 0.757307 0.599265 Bi\n0.116367 0.978492 0.311511 Bi\n0.314202 0.474428 0.616624 Bi\n0.009539 0.509573 0.816421 Bi\n0.200544 0.691344 0.360024 Bi\n0.077741 0.210996 0.905932 Bi\n0.113970 0.417581 0.605336 Bi\n0.177962 0.509637 0.321707 Bi\n0.024174 0.202468 0.718558 Bi\n0.113672 0.273933 0.418241 Bi\n0.945569 0.945569 0.945569 O\n0.876933 0.876933 0.876933 O\n0.874312 0.687153 0.875776 O\n0.875776 0.874312 0.687153 O\n0.762184 0.762184 0.762184 O\n0.915074 0.557049 0.676609 O\n0.985066 0.345230 0.723291 O\n0.849703 0.727274 0.467302 O\n0.679272 0.679272 0.679272 O\n0.850994 0.223548 0.850873 O\n0.850873 0.850994 0.223548 O\n0.945569 0.324097 0.584124 O\n0.674787 0.487262 0.675768 O\n0.675768 0.674787 0.487262 O\n0.871072 0.632515 0.251235 O\n0.876488 0.115073 0.754647 O\n0.837764 0.441274 0.442016 O\n0.562563 0.562563 0.562563 O\n0.925822 0.184386 0.542171 O\n0.926617 0.669801 0.045634 O\n0.852641 0.471121 0.233266 O\n0.713846 0.357473 0.477295 O\n0.785159 0.142320 0.524829 O\n0.647577 0.526656 0.267155 O\n0.479055 0.479055 0.479055 O\n0.833053 0.453517 0.069181 O\n0.954076 0.078183 0.315957 O\n0.641277 0.037857 0.640527 O\n0.640527 0.641277 0.037857 O\n0.740682 0.127032 0.383676 O\n0.866484 0.250009 0.127867 O\n0.474748 0.287340 0.475524 O\n0.475524 0.474748 0.287340 O\n0.669312 0.431417 0.055448 O\n0.676609 0.915074 0.557049 O\n0.631065 0.245932 0.245990 O\n0.362355 0.362355 0.362355 O\n0.723291 0.985066 0.345230 O\n0.727274 0.467302 0.849703 O\n0.837533 0.108655 0.108262 O\n0.650037 0.272147 0.033590 O\n0.515202 0.158321 0.277328 O\n0.584124 0.945569 0.324097 O\n0.446944 0.327348 0.068277 O\n0.279718 0.279718 0.279718 O\n0.632515 0.251235 0.871072 O\n0.754647 0.876488 0.115073 O\n0.442016 0.837764 0.441274 O\n0.441274 0.442016 0.837764 O\n0.542171 0.925822 0.184386 O\n0.669801 0.045634 0.926617 O\n0.276715 0.087184 0.273761 O\n0.273761 0.276715 0.087184 O\n0.471121 0.233266 0.852641 O\n0.477295 0.713846 0.357473 O\n0.438737 0.041981 0.040663 O\n0.162435 0.162435 0.162435 O\n0.524829 0.785159 0.142320 O\n0.526656 0.267155 0.647577 O\n0.687153 0.875776 0.874312 O\n0.453517 0.069181 0.833053 O\n0.315957 0.954076 0.078183 O\n0.383676 0.740682 0.127032 O\n0.250009 0.127867 0.866484 O\n0.074628 0.074628 0.074628 O\n0.431417 0.055448 0.669312 O\n0.557049 0.676609 0.915074 O\n0.245990 0.631065 0.245932 O\n0.245932 0.245990 0.631065 O\n0.345230 0.723291 0.985066 O\n0.467302 0.849703 0.727274 O\n0.108262 0.837533 0.108655 O\n0.108655 0.108262 0.837533 O\n0.272147 0.033590 0.650037 O\n0.277328 0.515202 0.158321 O\n0.223548 0.850873 0.850994 O\n0.324097 0.584124 0.945569 O\n0.327348 0.068277 0.446944 O\n0.487262 0.675768 0.674787 O\n0.251235 0.871072 0.632515 O\n0.115073 0.754647 0.876488 O\n0.184386 0.542171 0.925822 O\n0.045634 0.926617 0.669801 O\n0.233266 0.852641 0.471121 O\n0.357473 0.477295 0.713846 O\n0.040663 0.438737 0.041981 O\n0.041981 0.040663 0.438737 O\n0.142320 0.524829 0.785159 O\n0.267155 0.647577 0.526656 O\n0.069181 0.833053 0.453517 O\n0.078183 0.315957 0.954076 O\n0.037857 0.640527 0.641277 O\n0.127032 0.383676 0.740682 O\n0.127867 0.866484 0.250009 O\n0.287340 0.475524 0.474748 O\n0.055448 0.669312 0.431417 O\n0.033590 0.650037 0.272147 O\n0.158321 0.277328 0.515202 O\n0.068277 0.446944 0.327348 O\n0.087184 0.273761 0.276715 O\n",
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"volume": 2690.3462411534233,
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"formula_full": "Si4 Bi60 O100",
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{
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"formula_full": "Na7 Li4 Yb5 C12 O37",
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{
"id": "mp-1154719",
"created_at": "2022-09-04T14:40:40.776239Z",
"structure_string": "Ca1 Mn2 Si4 O12\n1.0\n5.175756 0.113148 1.139117\n1.364027 6.526013 0.605880\n0.167123 0.000469 6.692436\nCa Mn Si O\n1 2 4 12\ndirect\n0.250000 0.694198 0.305801 Ca\n0.750001 0.909372 0.090628 Mn\n0.250001 0.111249 0.888751 Mn\n0.270516 0.197744 0.383290 Si\n0.229484 0.616711 0.802256 Si\n0.779805 0.379594 0.198296 Si\n0.720195 0.801704 0.620405 Si\n0.495412 0.339760 0.351736 O\n0.004588 0.648264 0.660241 O\n0.493496 0.666763 0.632997 O\n0.006503 0.367003 0.333236 O\n0.207518 0.090191 0.606146 O\n0.292482 0.393853 0.909810 O\n0.812631 0.885420 0.385425 O\n0.687367 0.614575 0.114580 O\n0.879886 0.192391 0.034882 O\n0.620114 0.965119 0.807609 O\n0.373004 0.025213 0.198802 O\n0.126998 0.801198 0.974787 O\n",
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{
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"structure_string": "Cs2 Li1 Ir1 C6 N6\n1.0\n0.000000 5.429837 5.429837\n5.429837 0.000000 5.429837\n5.429837 5.429837 0.000000\nCs Li Ir C N\n2 1 1 6 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ir\n0.813847 0.186153 0.186153 C\n0.813847 0.186153 0.813847 C\n0.813847 0.813847 0.186153 C\n0.186153 0.813847 0.813847 C\n0.186153 0.186153 0.813847 C\n0.186153 0.813847 0.186153 C\n0.294298 0.705702 0.705702 N\n0.294298 0.294298 0.705702 N\n0.705702 0.705702 0.294298 N\n0.705702 0.294298 0.705702 N\n0.705702 0.294298 0.294298 N\n0.294298 0.705702 0.294298 N\n",
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{
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}