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{
"id": "mp-1192574",
"created_at": "2022-09-04T14:47:34.708467Z",
"structure_string": "Gd6 Al2 Cd2 S14\n1.0\n9.847695 0.000000 0.000000\n-4.923848 8.528354 0.000000\n0.000000 0.000000 6.252459\nGd Al Cd S\n6 2 2 14\ndirect\n0.766337 0.147153 0.219796 Gd\n0.380816 0.233663 0.219796 Gd\n0.852847 0.619184 0.219796 Gd\n0.233663 0.852847 0.719796 Gd\n0.619184 0.766337 0.719796 Gd\n0.147153 0.380816 0.719796 Gd\n0.666667 0.333333 0.642693 Al\n0.333333 0.666667 0.142693 Al\n0.000000 0.000000 0.023447 Cd\n0.000000 0.000000 0.523447 Cd\n0.849796 0.108034 0.796464 S\n0.258238 0.150204 0.796464 S\n0.891966 0.741762 0.796464 S\n0.150204 0.891966 0.296464 S\n0.741762 0.849796 0.296464 S\n0.108034 0.258238 0.296464 S\n0.903275 0.423405 0.486824 S\n0.520130 0.096725 0.486824 S\n0.576595 0.479870 0.486824 S\n0.096725 0.576595 0.986824 S\n0.479870 0.903275 0.986824 S\n0.423405 0.520130 0.986824 S\n0.666667 0.333333 0.006617 S\n0.333333 0.666667 0.506617 S\n",
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"formula_full": "Gd6 Al2 Cd2 S14",
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{
"id": "mp-1216800",
"created_at": "2022-09-04T14:47:38.840645Z",
"structure_string": "U4 Be51 B1\n1.0\n11.894008 -3.584892 0.000000\n11.894008 3.584892 0.000000\n10.813511 0.000000 6.114480\nU Be B\n4 51 1\ndirect\n0.625247 0.625247 0.625247 U\n0.124692 0.124692 0.124692 U\n0.374753 0.374753 0.374753 U\n0.875308 0.875308 0.875308 U\n0.083233 0.857323 0.202454 Be\n0.585557 0.354247 0.705875 Be\n0.916767 0.142677 0.797546 Be\n0.414443 0.645753 0.294125 Be\n0.743764 0.970593 0.315221 Be\n0.238760 0.469635 0.821934 Be\n0.256236 0.029407 0.684779 Be\n0.761240 0.530365 0.178066 Be\n0.457240 0.104161 0.334754 Be\n0.955962 0.603699 0.835761 Be\n0.542760 0.895839 0.665246 Be\n0.044038 0.396301 0.164239 Be\n0.427450 0.780122 0.012030 Be\n0.928652 0.280444 0.510816 Be\n0.572550 0.219878 0.987970 Be\n0.071348 0.719556 0.489184 Be\n0.797546 0.916767 0.142677 Be\n0.294125 0.414443 0.645753 Be\n0.202454 0.083233 0.857323 Be\n0.705875 0.585557 0.354247 Be\n0.684779 0.256236 0.029407 Be\n0.178066 0.761240 0.530365 Be\n0.315221 0.743764 0.970593 Be\n0.821934 0.238760 0.469635 Be\n0.665246 0.542760 0.895839 Be\n0.164239 0.044038 0.396301 Be\n0.334754 0.457240 0.104161 Be\n0.835761 0.955962 0.603699 Be\n0.987970 0.572550 0.219878 Be\n0.489184 0.071348 0.719556 Be\n0.012030 0.427450 0.780122 Be\n0.510816 0.928652 0.280444 Be\n0.970593 0.315221 0.743764 Be\n0.469635 0.821934 0.238760 Be\n0.029407 0.684779 0.256236 Be\n0.530365 0.178066 0.761240 Be\n0.857323 0.202454 0.083233 Be\n0.354247 0.705875 0.585557 Be\n0.142677 0.797546 0.916767 Be\n0.645753 0.294125 0.414443 Be\n0.780122 0.012030 0.427450 Be\n0.280444 0.510816 0.928652 Be\n0.219878 0.987970 0.572550 Be\n0.719556 0.489184 0.071348 Be\n0.104161 0.334754 0.457240 Be\n0.603699 0.835761 0.955962 Be\n0.895839 0.665246 0.542760 Be\n0.396301 0.164239 0.044038 Be\n0.500000 0.500000 0.500000 Be\n0.749798 0.749798 0.749798 Be\n0.250202 0.250202 0.250202 Be\n0.000000 0.000000 0.000000 B\n",
"nsites": 56,
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"elements": [
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"Be",
"B"
],
"chemical_system": "B-Be-U",
"density": 4.530250071178025,
"density_atomic": 0.10739750688690522,
"volume": 521.427374091381,
"volume_molar": 5.607337576599059,
"formula_full": "U4 Be51 B1",
"formula_reduced": "U4Be51B",
"formula_anonymous": "AB4C51",
"energy": -247.17163597,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:16.028000Z",
"spacegroup": 148
},
{
"id": "mp-1076527",
"created_at": "2022-09-04T14:47:38.858208Z",
"structure_string": "Mg4 Cu4 O10\n1.0\n-2.586973 2.624608 6.902506\n2.586973 -2.624608 6.902506\n2.586973 2.624608 -6.902506\nMg Cu O\n4 4 10\ndirect\n0.413382 0.879715 0.530636 Mg\n0.650921 0.120285 0.533667 Mg\n0.913382 0.382746 0.533667 Mg\n0.150921 0.617254 0.530636 Mg\n0.980284 0.000000 0.980284 Cu\n0.480284 0.500000 0.980284 Cu\n0.805191 0.776368 0.081559 Cu\n0.305191 0.223632 0.028823 Cu\n0.780768 0.777832 0.473220 O\n0.695388 0.222168 0.002936 O\n0.280768 0.807548 0.002936 O\n0.195388 0.192452 0.473220 O\n0.787538 0.739532 0.797777 O\n0.058245 0.260468 0.048006 O\n0.287538 0.489761 0.048006 O\n0.558245 0.510239 0.797777 O\n0.164282 0.866717 0.531000 O\n0.664282 0.133283 0.297565 O\n",
"nsites": 18,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Mg-O",
"density": 4.529862235682349,
"density_atomic": 0.09601727505583964,
"volume": 187.46626572699498,
"volume_molar": 6.27193466644182,
"formula_full": "Mg4 Cu4 O10",
"formula_reduced": "Mg2Cu2O5",
"formula_anonymous": "A2B2C5",
"energy": -102.54093653,
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"updated_at": "2021-11-28T01:38:16.625000Z",
"spacegroup": 46
},
{
"id": "mp-25848",
"created_at": "2022-09-04T14:47:39.060166Z",
"structure_string": "Li2 Ni4 P6 O24\n1.0\n6.282907 6.065393 0.000000\n-6.282907 6.065393 0.000000\n0.000000 2.619022 5.954732\nLi Ni P O\n2 4 6 24\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.619821 0.941220 0.635215 Ni\n0.058780 0.380179 0.864785 Ni\n0.380179 0.058780 0.364785 Ni\n0.941220 0.619821 0.135215 Ni\n0.711249 0.288751 0.250000 P\n0.288751 0.711249 0.750000 P\n0.349597 0.142797 0.853242 P\n0.142797 0.349597 0.353242 P\n0.650403 0.857203 0.146758 P\n0.857203 0.650403 0.646758 P\n0.360393 0.027503 0.077260 O\n0.267813 0.542243 0.721182 O\n0.180934 0.175563 0.384675 O\n0.732187 0.457757 0.278818 O\n0.689324 0.552185 0.716034 O\n0.447815 0.310676 0.783966 O\n0.163987 0.741307 0.952923 O\n0.457757 0.732187 0.778818 O\n0.588195 0.938144 0.331528 O\n0.741307 0.163987 0.452923 O\n0.552185 0.689324 0.216034 O\n0.310676 0.447815 0.283966 O\n0.836013 0.258693 0.047077 O\n0.972497 0.639607 0.422740 O\n0.542243 0.267813 0.221182 O\n0.639607 0.972497 0.922740 O\n0.824437 0.819066 0.115325 O\n0.061856 0.411805 0.168472 O\n0.027503 0.360393 0.577260 O\n0.258693 0.836013 0.547077 O\n0.175563 0.180934 0.884675 O\n0.938144 0.588195 0.831528 O\n0.411805 0.061856 0.668472 O\n0.819066 0.824437 0.615325 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Ni",
"P",
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],
"chemical_system": "Li-Ni-O-P",
"density": 2.994659006208476,
"density_atomic": 0.07932146155166174,
"volume": 453.84942858816777,
"volume_molar": 7.592069841120875,
"formula_full": "Li2 Ni4 P6 O24",
"formula_reduced": "LiNi2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -248.72334562,
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"spacegroup": 15
},
{
"id": "mp-1186590",
"created_at": "2022-09-04T14:47:39.209147Z",
"structure_string": "Pu3 Sc1\n1.0\n-2.289345 2.289345 4.396378\n2.289345 -2.289345 4.396378\n2.289345 2.289345 -4.396378\nPu Sc\n3 1\ndirect\n0.750000 0.250000 0.499999 Pu\n0.250000 0.750000 0.499999 Pu\n0.500000 0.500000 0.000000 Pu\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 4,
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"elements": [
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"density": 13.99806371366403,
"density_atomic": 0.043399275958023634,
"volume": 92.16743624637549,
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"formula_full": "Pu3 Sc1",
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"energy": -48.23960438,
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"updated_at": "2021-11-28T01:38:16.363000Z",
"spacegroup": 139
},
{
"id": "mp-759559",
"created_at": "2022-09-04T14:47:39.271030Z",
"structure_string": "Na6 Li2 Mn2 B2 P2 O14\n1.0\n0.234066 -0.000080 5.265523\n-0.000697 6.838661 -0.000077\n-9.631116 0.000975 -0.146965\nNa Li Mn B P O\n6 2 2 2 2 14\ndirect\n0.749406 0.250009 0.931459 Na\n0.215697 0.986500 0.781926 Na\n0.215694 0.513502 0.781954 Na\n0.784269 0.486612 0.218141 Na\n0.784251 0.013467 0.218165 Na\n0.250591 0.750037 0.068568 Na\n0.000254 0.000139 0.500108 Li\n0.000278 0.499852 0.500094 Li\n0.707099 0.749857 0.680121 Mn\n0.292706 0.250004 0.319782 Mn\n0.726461 0.750003 0.943397 B\n0.273553 0.250029 0.056494 B\n0.679831 0.249944 0.577925 P\n0.320128 0.750040 0.422074 P\n0.276705 0.249963 0.914897 O\n0.949875 0.749932 0.871695 O\n0.500273 0.749966 0.857852 O\n0.780149 0.065613 0.659769 O\n0.780223 0.434202 0.659791 O\n0.186203 0.749958 0.564829 O\n0.386942 0.250028 0.551337 O\n0.612979 0.749973 0.448586 O\n0.813879 0.250033 0.435208 O\n0.219688 0.565730 0.340218 O\n0.219701 0.934386 0.340221 O\n0.499736 0.250062 0.142107 O\n0.050084 0.250068 0.128213 O\n0.723352 0.750090 0.085068 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 2.727492727974949,
"density_atomic": 0.08079110023839803,
"volume": 346.5728269249673,
"volume_molar": 7.453965526190253,
"formula_full": "Na6 Li2 Mn2 B2 P2 O14",
"formula_reduced": "Na3LiMnBPO7",
"formula_anonymous": "ABCDE3F7",
"energy": -191.98560263,
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"spacegroup": 11
},
{
"id": "mp-758613",
"created_at": "2022-09-04T14:47:44.888391Z",
"structure_string": "Li4 V4 P12 O36\n1.0\n7.369341 0.000000 0.000000\n0.000000 9.241909 0.000000\n0.000000 0.000000 12.065628\nLi V P O\n4 4 12 36\ndirect\n0.750000 0.968242 0.032242 Li\n0.750000 0.468242 0.467758 Li\n0.250000 0.531758 0.532242 Li\n0.250000 0.031758 0.967758 Li\n0.750000 0.519407 0.709560 V\n0.750000 0.019407 0.790440 V\n0.250000 0.980593 0.209560 V\n0.250000 0.480593 0.290440 V\n0.953385 0.750801 0.348383 P\n0.953385 0.250801 0.151617 P\n0.750000 0.304749 0.958223 P\n0.750000 0.804749 0.541777 P\n0.546615 0.250801 0.151617 P\n0.546615 0.750801 0.348383 P\n0.453385 0.249199 0.651617 P\n0.453385 0.749199 0.848383 P\n0.250000 0.195251 0.458223 P\n0.250000 0.695251 0.041777 P\n0.046615 0.249199 0.651617 P\n0.046615 0.749199 0.848383 P\n0.977553 0.651298 0.759862 O\n0.977553 0.151298 0.740138 O\n0.944361 0.883981 0.881534 O\n0.944361 0.383981 0.618466 O\n0.918793 0.344549 0.039412 O\n0.918793 0.844549 0.460588 O\n0.750000 0.696208 0.314449 O\n0.750000 0.402361 0.861341 O\n0.750000 0.902361 0.638659 O\n0.750000 0.142255 0.943375 O\n0.750000 0.196208 0.185551 O\n0.750000 0.642255 0.556625 O\n0.581207 0.344549 0.039412 O\n0.581207 0.844549 0.460588 O\n0.555639 0.883981 0.881534 O\n0.555639 0.383981 0.618466 O\n0.522447 0.651298 0.759862 O\n0.522447 0.151298 0.740138 O\n0.477553 0.848702 0.259862 O\n0.477553 0.348702 0.240138 O\n0.444361 0.116019 0.118466 O\n0.444361 0.616019 0.381534 O\n0.418793 0.155451 0.539412 O\n0.418793 0.655451 0.960588 O\n0.250000 0.857745 0.056625 O\n0.250000 0.597639 0.138659 O\n0.250000 0.357745 0.443375 O\n0.250000 0.097639 0.361341 O\n0.250000 0.303792 0.685551 O\n0.250000 0.803792 0.814449 O\n0.081207 0.155451 0.539412 O\n0.081207 0.655451 0.960588 O\n0.055639 0.616019 0.381534 O\n0.055639 0.116019 0.118466 O\n0.022447 0.348702 0.240138 O\n0.022447 0.848702 0.259862 O\n",
"nsites": 56,
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"elements": [
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"V",
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],
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"density": 2.382834711717731,
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"volume": 821.7510586300627,
"volume_molar": 8.836965258480804,
"formula_full": "Li4 V4 P12 O36",
"formula_reduced": "LiV(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -432.04888597,
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"spacegroup": 62
},
{
"id": "mp-1072580",
"created_at": "2022-09-04T14:47:44.984379Z",
"structure_string": "Ce2 Si2 Pt2\n1.0\n-2.077251 2.077251 7.315942\n2.077251 -2.077251 7.315942\n2.077251 2.077251 -7.315942\nCe Si Pt\n2 2 2\ndirect\n0.749886 0.249886 0.500000 Ce\n0.999886 0.999886 0.000000 Ce\n0.168614 0.668614 0.500000 Si\n0.418614 0.418614 0.000000 Si\n0.335500 0.835500 0.500000 Pt\n0.585500 0.585500 0.000000 Pt\n",
"nsites": 6,
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"elements": [
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],
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"density": 9.55474186773693,
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"volume": 126.27233125287891,
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"formula_full": "Ce2 Si2 Pt2",
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"spacegroup": 109
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{
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