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{
"id": "mp-756080",
"created_at": "2022-09-04T14:40:18.253271Z",
"structure_string": "Li1 Mn2 Fe3 O8\n1.0\n-3.016606 3.030980 4.214041\n3.016606 -3.030980 4.214041\n3.016606 3.030980 -4.214041\nLi Mn Fe O\n1 2 3 8\ndirect\n0.367682 0.867682 0.500000 Li\n0.255742 0.502135 0.753607 Mn\n0.748528 0.502135 0.246393 Mn\n0.748570 0.996018 0.247448 Fe\n0.748570 0.501121 0.752552 Fe\n0.129216 0.129216 0.000000 Fe\n0.508642 0.283342 0.774700 O\n0.508642 0.733942 0.225300 O\n0.502694 0.731029 0.771664 O\n0.959365 0.731029 0.228336 O\n0.541281 0.269287 0.271994 O\n0.997293 0.269287 0.728006 O\n0.991888 0.266947 0.275059 O\n0.991888 0.716830 0.724941 O\n",
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"spacegroup": 44
},
{
"id": "mp-17188",
"created_at": "2022-09-04T14:40:06.520290Z",
"structure_string": "U2 Al40 V4\n1.0\n0.000000 7.222253 7.222253\n7.222253 0.000000 7.222253\n7.222253 7.222253 0.000000\nU Al V\n2 40 4\ndirect\n0.000000 0.000000 0.000000 U\n0.250000 0.250000 0.250000 U\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n0.362985 0.362985 0.637015 Al\n0.612985 0.887015 0.887015 Al\n0.887015 0.612985 0.612985 Al\n0.612985 0.612985 0.887015 Al\n0.612985 0.887015 0.612985 Al\n0.887015 0.612985 0.887015 Al\n0.637015 0.362985 0.637015 Al\n0.637015 0.362985 0.362985 Al\n0.362985 0.637015 0.637015 Al\n0.362985 0.637015 0.362985 Al\n0.887015 0.887015 0.612985 Al\n0.637015 0.637015 0.362985 Al\n0.800914 0.068284 0.329889 Al\n0.449086 0.449086 0.181716 Al\n0.181716 0.920111 0.449087 Al\n0.449086 0.920111 0.449086 Al\n0.920111 0.449086 0.181716 Al\n0.920111 0.449086 0.449086 Al\n0.181716 0.449086 0.449086 Al\n0.329889 0.068284 0.800914 Al\n0.800914 0.068284 0.800913 Al\n0.068284 0.800913 0.329889 Al\n0.800913 0.800914 0.329889 Al\n0.068284 0.329889 0.800914 Al\n0.329889 0.800913 0.068284 Al\n0.800914 0.800913 0.068284 Al\n0.800913 0.329889 0.800914 Al\n0.181716 0.449086 0.920111 Al\n0.449086 0.449086 0.920111 Al\n0.449086 0.920111 0.181716 Al\n0.449086 0.181716 0.920111 Al\n0.920111 0.181716 0.449086 Al\n0.449086 0.181716 0.449086 Al\n0.329889 0.800914 0.800914 Al\n0.068284 0.800913 0.800914 Al\n0.800913 0.329889 0.068284 Al\n0.625000 0.125000 0.625000 V\n0.625000 0.625000 0.125000 V\n0.125000 0.625000 0.625000 V\n0.625000 0.625000 0.625000 V\n",
"nsites": 46,
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"elements": [
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],
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"density_atomic": 0.061053384222779554,
"volume": 753.4389876267825,
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"formula_full": "U2 Al40 V4",
"formula_reduced": "U(Al10V)2",
"formula_anonymous": "AB2C20",
"energy": -217.21508198,
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"updated_at": "2021-11-28T01:34:53.824000Z",
"spacegroup": 227
},
{
"id": "mp-35759",
"created_at": "2022-09-04T14:40:06.842237Z",
"structure_string": "Li4 Ni2 F8\n1.0\n-2.941026 3.006335 4.169692\n2.941026 -3.006335 4.169692\n2.941026 3.006335 -4.169692\nLi Ni F\n4 2 8\ndirect\n0.116322 0.866322 0.250000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.883678 0.133678 0.750000 Li\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.253812 0.737516 0.983704 F\n0.253812 0.270108 0.516296 F\n0.723650 0.738622 0.985028 F\n0.253595 0.738622 0.514972 F\n0.746405 0.261378 0.485028 F\n0.746188 0.729892 0.483704 F\n0.276350 0.261378 0.014972 F\n0.746188 0.262484 0.016296 F\n",
"nsites": 14,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Ni",
"density": 3.345855078696675,
"density_atomic": 0.09493532272703353,
"volume": 147.46881980118235,
"volume_molar": 6.343414218241395,
"formula_full": "Li4 Ni2 F8",
"formula_reduced": "Li2NiF4",
"formula_anonymous": "AB2C4",
"energy": -73.83974861,
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"energy_uncorrected": -65.06174861,
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"updated_at": "2021-11-28T01:34:53.820000Z",
"spacegroup": 74
},
{
"id": "mp-707838",
"created_at": "2022-09-04T14:40:16.072919Z",
"structure_string": "Ca3 Be2 P4 H10 O20\n1.0\n7.105837 0.000000 0.000000\n-0.814634 7.335360 0.000000\n-0.599492 -1.748719 7.573261\nCa Be P H O\n3 2 4 10 20\ndirect\n0.022725 0.290245 0.606443 Ca\n0.977275 0.709755 0.393557 Ca\n0.000000 0.000000 0.000000 Ca\n0.516338 0.268457 0.581779 Be\n0.483662 0.731543 0.418221 Be\n0.318054 0.958436 0.698020 P\n0.681946 0.041564 0.301980 P\n0.728320 0.644991 0.698261 P\n0.271680 0.355009 0.301739 P\n0.506726 0.848291 0.876393 H\n0.493274 0.151709 0.123607 H\n0.365721 0.487069 0.825185 H\n0.634279 0.512931 0.174815 H\n0.279277 0.363027 0.949548 H\n0.720723 0.636973 0.050452 H\n0.716761 0.186037 0.822241 H\n0.283239 0.813963 0.177759 H\n0.828715 0.353007 0.961588 H\n0.171285 0.646993 0.038412 H\n0.117561 0.014947 0.713710 O\n0.882439 0.985053 0.286290 O\n0.367798 0.867754 0.860128 O\n0.632202 0.132246 0.139872 O\n0.307131 0.805180 0.525244 O\n0.692869 0.194820 0.474756 O\n0.473855 0.124497 0.711722 O\n0.526145 0.875503 0.288278 O\n0.926548 0.586615 0.669108 O\n0.073452 0.413385 0.330892 O\n0.678557 0.737752 0.540516 O\n0.321443 0.262248 0.459484 O\n0.728735 0.790109 0.875712 O\n0.271265 0.209891 0.124288 O\n0.576500 0.478551 0.702009 O\n0.423500 0.521449 0.297991 O\n0.246303 0.449823 0.874306 O\n0.753697 0.550177 0.125694 O\n0.848892 0.241878 0.870696 O\n0.151108 0.758122 0.129304 O\n",
"nsites": 39,
"nelements": 5,
"elements": [
"Ca",
"Be",
"P",
"H",
"O"
],
"chemical_system": "Be-Ca-H-O-P",
"density": 2.4912262121729745,
"density_atomic": 0.09879728473233412,
"volume": 394.7476907453528,
"volume_molar": 6.095451688085805,
"formula_full": "Ca3 Be2 P4 H10 O20",
"formula_reduced": "Ca3Be2P4(HO2)10",
"formula_anonymous": "A2B3C4D10E20",
"energy": -262.73729773,
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"updated_at": "2021-11-28T01:34:53.818000Z",
"spacegroup": 2
},
{
"id": "mp-510087",
"created_at": "2022-09-04T14:40:32.980773Z",
"structure_string": "Pd4 N2\n1.0\n2.942377 0.000000 0.000000\n0.000000 4.872615 0.000000\n0.000000 0.000000 5.462513\nPd N\n4 2\ndirect\n0.000000 0.767401 0.688390 Pd\n0.000000 0.232599 0.311610 Pd\n0.500000 0.267401 0.811610 Pd\n0.500000 0.732599 0.188390 Pd\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n",
"nsites": 6,
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"elements": [
"Pd",
"N"
],
"chemical_system": "N-Pd",
"density": 9.61963647724598,
"density_atomic": 0.07661227376817754,
"volume": 78.31643292764691,
"volume_molar": 7.860543048523145,
"formula_full": "Pd4 N2",
"formula_reduced": "Pd2N",
"formula_anonymous": "AB2",
"energy": -34.26153231,
"energy_per_atom": -5.710255385,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:34:53.817000Z",
"spacegroup": 58
},
{
"id": "mp-1213922",
"created_at": "2022-09-04T14:40:26.532574Z",
"structure_string": "Cl8 O8\n1.0\n-7.523461 7.523461 8.143705\n7.523461 -7.523461 8.143705\n7.523461 7.523461 -8.143705\nCl O\n8 8\ndirect\n0.262386 0.195857 0.066529 Cl\n0.129328 0.195857 0.933471 Cl\n0.945857 0.379328 0.433471 Cl\n0.620672 0.054143 0.566529 Cl\n0.487614 0.054143 0.433471 Cl\n0.945857 0.512386 0.566529 Cl\n0.804143 0.870672 0.066529 Cl\n0.804143 0.737614 0.933471 Cl\n0.333724 0.087404 0.246321 O\n0.841083 0.087404 0.753679 O\n0.837404 0.091083 0.253679 O\n0.908917 0.162596 0.746321 O\n0.416276 0.162596 0.253679 O\n0.837404 0.583724 0.746321 O\n0.912596 0.158917 0.246321 O\n0.912596 0.666276 0.753679 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 0.37070406560715863,
"density_atomic": 0.008677659600570875,
"volume": 1843.8151225645463,
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"formula_full": "Cl8 O8",
"formula_reduced": "ClO",
"formula_anonymous": "AB",
"energy": -55.14594911,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:53.815000Z",
"spacegroup": 141
},
{
"id": "mp-1219317",
"created_at": "2022-09-04T14:39:59.318097Z",
"structure_string": "Sm2 Mn2 Al2 Fe13 C1\n1.0\n4.292767 2.502678 4.168629\n-4.256860 2.481226 4.144624\n-0.000821 -4.924619 4.121099\nSm Mn Al Fe C\n2 2 2 13 1\ndirect\n0.654979 0.655099 0.639937 Sm\n0.345021 0.344901 0.360063 Sm\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.894904 0.898644 0.897322 Al\n0.105096 0.101356 0.102678 Al\n0.343122 0.343598 0.851519 Fe\n0.340426 0.851713 0.344757 Fe\n0.854364 0.340406 0.344872 Fe\n0.656878 0.656402 0.148481 Fe\n0.659574 0.148287 0.655243 Fe\n0.145636 0.659594 0.655128 Fe\n0.283286 0.713232 0.999258 Fe\n0.721560 0.002611 0.282294 Fe\n0.997517 0.283650 0.714092 Fe\n0.278440 0.997389 0.717706 Fe\n0.002483 0.716350 0.285908 Fe\n0.716714 0.286768 0.000742 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 C\n",
"nsites": 20,
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"Al",
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],
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"density": 7.598324861293005,
"density_atomic": 0.07610161185787599,
"volume": 262.8065229071773,
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"formula_full": "Sm2 Mn2 Al2 Fe13 C1",
"formula_reduced": "Sm2Mn2Al2Fe13C",
"formula_anonymous": "AB2C2D2E13",
"energy": -155.75076029,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:53.814000Z",
"spacegroup": 2
},
{
"id": "mp-19791",
"created_at": "2022-09-04T14:40:22.705839Z",
"structure_string": "Ca1 Ge2 Ru2\n1.0\n-2.145389 2.145389 5.024903\n2.145389 -2.145389 5.024903\n2.145389 2.145389 -5.024903\nCa Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.367262 0.367262 0.000000 Ge\n0.632738 0.632738 0.000000 Ge\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.955346808927109,
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"volume": 92.51236277729512,
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"formula_full": "Ca1 Ge2 Ru2",
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"energy": -32.37878433,
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"updated_at": "2021-11-28T01:34:53.814000Z",
"spacegroup": 139
},
{
"id": "mp-757101",
"created_at": "2022-09-04T14:40:15.456569Z",
"structure_string": "Li4 Cu2 Si8 O20\n1.0\n6.887470 0.000000 0.000000\n-3.330181 6.580730 0.000000\n-2.166907 -3.074063 8.858395\nLi Cu Si O\n4 2 8 20\ndirect\n0.369052 0.258739 0.024376 Li\n0.218407 0.701297 0.565664 Li\n0.781593 0.298703 0.434336 Li\n0.630948 0.741261 0.975624 Li\n0.239761 0.295448 0.430081 Cu\n0.760239 0.704552 0.569919 Cu\n0.239223 0.964233 0.184751 Si\n0.403816 0.666929 0.264167 Si\n0.801651 0.612647 0.238942 Si\n0.902050 0.278074 0.148291 Si\n0.097950 0.721926 0.851709 Si\n0.198349 0.387353 0.761058 Si\n0.596184 0.333071 0.735833 Si\n0.760777 0.035767 0.815249 Si\n0.210789 0.934092 0.003139 O\n0.143197 0.474557 0.148273 O\n0.427212 0.898162 0.258523 O\n0.569354 0.629988 0.173738 O\n0.984571 0.797161 0.187255 O\n0.719237 0.370327 0.126475 O\n0.467787 0.667347 0.435847 O\n0.327881 0.212689 0.258084 O\n0.069705 0.780955 0.699282 O\n0.115853 0.372825 0.587299 O\n0.884147 0.627175 0.412701 O\n0.930295 0.219045 0.300718 O\n0.672119 0.787311 0.741916 O\n0.532213 0.332653 0.564153 O\n0.280763 0.629673 0.873525 O\n0.015429 0.202839 0.812745 O\n0.430646 0.370012 0.826262 O\n0.572788 0.101838 0.741477 O\n0.856803 0.525443 0.851727 O\n0.789211 0.065908 0.996861 O\n",
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"elements": [
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],
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"volume": 401.5030368628388,
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"formula_full": "Li4 Cu2 Si8 O20",
"formula_reduced": "Li2Cu(Si2O5)2",
"formula_anonymous": "AB2C4D10",
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},
{
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},
{
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{
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]
}