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{
"id": "mp-557762",
"created_at": "2022-09-04T14:45:12.723156Z",
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{
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{
"id": "mp-1224859",
"created_at": "2022-09-04T14:45:12.741813Z",
"structure_string": "Ga1 Ni4 Ge3\n1.0\n3.337179 -3.301126 0.000000\n3.337179 3.301126 0.000000\n0.071716 0.000000 4.693512\nGa Ni Ge\n1 4 3\ndirect\n0.343522 0.343522 0.343522 Ga\n0.641554 0.641554 0.641554 Ni\n0.136355 0.359864 0.861102 Ni\n0.359864 0.861102 0.136355 Ni\n0.861102 0.136355 0.359864 Ni\n0.842306 0.654389 0.160908 Ge\n0.654389 0.160908 0.842306 Ge\n0.160908 0.842306 0.654389 Ge\n",
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"formula_full": "Ga1 Ni4 Ge3",
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},
{
"id": "mp-1211368",
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"structure_string": "K2 La2 Cu2 Te8\n1.0\n4.492213 0.000000 0.000000\n0.000000 4.492213 0.000000\n0.000000 0.000000 21.262511\nK La Cu Te\n2 2 2 8\ndirect\n0.000000 0.500000 0.137983 K\n0.500000 0.000000 0.862017 K\n0.000000 0.500000 0.602309 La\n0.500000 0.000000 0.397691 La\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.722093 Te\n0.500000 0.500000 0.277907 Te\n0.000000 0.500000 0.441819 Te\n0.500000 0.000000 0.558181 Te\n0.000000 0.500000 0.930012 Te\n0.500000 0.000000 0.069988 Te\n0.000000 0.000000 0.277907 Te\n0.500000 0.500000 0.722093 Te\n",
"nsites": 14,
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"elements": [
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"Te"
],
"chemical_system": "Cu-K-La-Te",
"density": 5.820130090439075,
"density_atomic": 0.03262817656127967,
"volume": 429.0769964943123,
"volume_molar": 18.45687192690554,
"formula_full": "K2 La2 Cu2 Te8",
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"formula_anonymous": "ABCD4",
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},
{
"id": "mp-1517281",
"created_at": "2022-09-04T14:45:12.747488Z",
"structure_string": "Na1 La1 Hf1 Nb1 O6\n1.0\n0.000000 -4.082689 -4.082689\n4.082689 0.000000 -4.082689\n4.082689 -4.082689 -0.000000\nNa La Hf Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 La\n-0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748038 0.251962 0.251962 O\n0.251962 0.748038 0.748038 O\n0.748038 0.251962 0.748038 O\n0.251962 0.748038 0.251962 O\n0.748038 0.748038 0.251962 O\n0.251962 0.251962 0.748038 O\n",
"nsites": 10,
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"elements": [
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"density": 6.457616789727927,
"density_atomic": 0.07347356425754914,
"volume": 136.10337406453692,
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"formula_full": "Na1 La1 Hf1 Nb1 O6",
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"formula_anonymous": "ABCDE6",
"energy": -88.89417144999999,
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"updated_at": "2021-11-28T01:36:53.265000Z",
"spacegroup": 216
},
{
"id": "mp-600033",
"created_at": "2022-09-04T14:45:12.755495Z",
"structure_string": "Si6 O12\n1.0\n-4.508545 4.508545 4.508545\n4.508545 -4.508545 4.508545\n4.508545 4.508545 -4.508545\nSi O\n6 12\ndirect\n0.500000 0.250000 0.750000 Si\n0.500000 0.750000 0.250000 Si\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.500000 0.750000 Si\n0.750000 0.500000 0.250000 Si\n0.352379 0.000000 0.647621 O\n0.647621 0.647621 0.295242 O\n0.352379 0.647621 0.000000 O\n0.352379 0.704758 0.352379 O\n0.647621 0.295242 0.647621 O\n0.000000 0.352379 0.647621 O\n0.704758 0.352379 0.352379 O\n0.647621 0.352379 0.000000 O\n0.000000 0.647621 0.352379 O\n0.295242 0.647621 0.647621 O\n0.352379 0.352379 0.704758 O\n0.647621 0.000000 0.352379 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "O-Si",
"density": 1.6330223782245645,
"density_atomic": 0.049102464184305084,
"volume": 366.5803804150719,
"volume_molar": 12.26443694841061,
"formula_full": "Si6 O12",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -150.58457189,
"energy_per_atom": -8.365809549444444,
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"updated_at": "2021-11-28T01:36:52.827000Z",
"spacegroup": 229
},
{
"id": "mp-571502",
"created_at": "2022-09-04T14:45:12.761857Z",
"structure_string": "Ga8 Bi32 Br32\n1.0\n10.562186 0.000000 0.000000\n0.000000 14.188286 0.000000\n0.000000 0.000000 19.015420\nGa Bi Br\n8 32 32\ndirect\n0.478302 0.797147 0.174947 Ga\n0.993912 0.984868 0.001863 Ga\n0.493912 0.484868 0.498137 Ga\n0.978302 0.297147 0.325053 Ga\n0.021698 0.797147 0.674947 Ga\n0.506088 0.984868 0.501863 Ga\n0.521698 0.297147 0.825053 Ga\n0.006088 0.484868 0.998137 Ga\n0.041987 0.370128 0.567799 Bi\n0.037631 0.727095 0.203074 Bi\n0.612483 0.086121 0.179057 Bi\n0.709386 0.247731 0.083781 Bi\n0.290614 0.747731 0.916219 Bi\n0.458013 0.370128 0.067799 Bi\n0.462369 0.727095 0.703074 Bi\n0.887517 0.086121 0.679057 Bi\n0.958013 0.870128 0.432201 Bi\n0.661490 0.854109 0.784072 Bi\n0.537631 0.227095 0.296926 Bi\n0.636572 0.388106 0.201349 Bi\n0.363428 0.888106 0.798651 Bi\n0.136572 0.888106 0.298651 Bi\n0.112483 0.586121 0.320943 Bi\n0.941200 0.652771 0.448418 Bi\n0.441200 0.152771 0.051582 Bi\n0.790614 0.247731 0.583781 Bi\n0.177604 0.137685 0.699799 Bi\n0.161490 0.354109 0.715928 Bi\n0.322396 0.137685 0.199799 Bi\n0.541987 0.870128 0.932201 Bi\n0.962369 0.227095 0.796926 Bi\n0.863428 0.388106 0.701349 Bi\n0.558800 0.652771 0.948418 Bi\n0.338510 0.354109 0.215928 Bi\n0.838510 0.854109 0.284072 Bi\n0.209386 0.747731 0.416219 Bi\n0.387517 0.586121 0.820943 Bi\n0.058800 0.152771 0.551582 Bi\n0.822396 0.637685 0.300201 Bi\n0.677604 0.637685 0.800201 Bi\n0.831022 0.817684 0.610906 Br\n0.687777 0.376106 0.884158 Br\n0.814138 0.051297 0.944836 Br\n0.685862 0.051297 0.444836 Br\n0.668978 0.817684 0.110906 Br\n0.939749 0.134395 0.313700 Br\n0.996832 0.040961 0.119332 Br\n0.498403 0.364888 0.711428 Br\n0.519896 0.818819 0.499017 Br\n0.331022 0.317684 0.889094 Br\n0.060251 0.634395 0.686300 Br\n0.439749 0.634395 0.186300 Br\n0.480104 0.318819 0.500983 Br\n0.187777 0.876106 0.615842 Br\n0.496832 0.540961 0.380668 Br\n0.185862 0.551297 0.055164 Br\n0.812223 0.376106 0.384158 Br\n0.980104 0.818819 0.999017 Br\n0.679365 0.535119 0.558424 Br\n0.998403 0.864888 0.788572 Br\n0.820635 0.535119 0.058424 Br\n0.003168 0.540961 0.880668 Br\n0.168978 0.317684 0.389094 Br\n0.560251 0.134395 0.813700 Br\n0.503168 0.040961 0.619332 Br\n0.320635 0.035119 0.441576 Br\n0.019896 0.318819 0.000983 Br\n0.501597 0.864888 0.288572 Br\n0.179365 0.035119 0.941576 Br\n0.314138 0.551297 0.555164 Br\n0.312223 0.876106 0.115842 Br\n0.001597 0.364888 0.211428 Br\n",
"nsites": 72,
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"volume": 2849.637829959638,
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"formula_full": "Ga8 Bi32 Br32",
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"formula_anonymous": "AB4C4",
"energy": -253.01951856,
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"spacegroup": 33
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{
"id": "mp-12990",
"created_at": "2022-09-04T14:45:12.765074Z",
"structure_string": "Ti4 Al2 C2\n1.0\n1.534544 -2.657907 0.000000\n1.534544 2.657907 0.000000\n0.000000 0.000000 13.736366\nTi Al C\n4 2 2\ndirect\n0.333333 0.666667 0.083486 Ti\n0.666667 0.333333 0.583486 Ti\n0.666667 0.333333 0.916514 Ti\n0.333333 0.666667 0.416514 Ti\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Ti4 Al2 C2",
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{
"id": "mp-1245996",
"created_at": "2022-09-04T14:45:12.765732Z",
"structure_string": "Ti2 Fe8 N8\n1.0\n5.235734 0.104361 -0.224573\n2.057844 4.628577 0.238623\n1.166182 2.506929 7.354315\nTi Fe N\n2 8 8\ndirect\n0.787016 0.783702 0.786991 Ti\n0.212984 0.216298 0.213009 Ti\n0.683248 0.635956 0.217261 Fe\n0.316752 0.364044 0.782739 Fe\n0.760242 0.195797 0.026984 Fe\n0.239758 0.804203 0.973016 Fe\n0.734054 0.470604 0.590975 Fe\n0.265946 0.529396 0.409025 Fe\n0.277818 0.974898 0.612574 Fe\n0.722182 0.025102 0.387426 Fe\n0.996747 0.668128 0.582669 N\n0.003253 0.331872 0.417331 N\n0.881999 0.788926 0.025429 N\n0.118001 0.211074 0.974571 N\n0.527420 0.571492 0.810193 N\n0.472580 0.428508 0.189807 N\n0.465381 0.805541 0.393305 N\n0.534619 0.194459 0.606695 N\n",
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"formula_full": "Ti2 Fe8 N8",
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{
"id": "mp-557086",
"created_at": "2022-09-04T14:45:12.778003Z",
"structure_string": "Tm4 Mo4 O16 F4\n1.0\n12.323802 0.000000 0.000000\n0.000000 5.214838 0.000000\n0.000000 2.634044 6.104423\nTm Mo O F\n4 4 16 4\ndirect\n0.050467 0.360765 0.800576 Tm\n0.949533 0.639235 0.199424 Tm\n0.550467 0.639235 0.699424 Tm\n0.449533 0.360765 0.300577 Tm\n0.856281 0.920856 0.630314 Mo\n0.643719 0.920856 0.130314 Mo\n0.356281 0.079144 0.869686 Mo\n0.143719 0.079144 0.369686 Mo\n0.068668 0.001208 0.160397 O\n0.564345 0.689127 0.037064 O\n0.346817 0.757952 0.096237 O\n0.279316 0.193756 0.295215 O\n0.653183 0.242048 0.903763 O\n0.779316 0.806244 0.204785 O\n0.568668 0.998792 0.339603 O\n0.435655 0.310873 0.962936 O\n0.931332 0.998792 0.839603 O\n0.720684 0.806244 0.704785 O\n0.064345 0.310873 0.462936 O\n0.220684 0.193756 0.795215 O\n0.153183 0.757952 0.596237 O\n0.935655 0.689127 0.537064 O\n0.431332 0.001208 0.660397 O\n0.846817 0.242048 0.403763 O\n0.097282 0.542887 0.035949 F\n0.402718 0.542887 0.535949 F\n0.597282 0.457113 0.464051 F\n0.902718 0.457113 0.964051 F\n",
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{
"id": "mp-780136",
"created_at": "2022-09-04T14:45:12.786781Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n-5.271131 0.000000 0.000000\n-0.006742 -9.146990 0.000000\n2.466560 4.173714 10.380868\nLi Mn B O\n6 8 8 24\ndirect\n0.010001 0.990998 0.838843 Li\n0.209968 0.217330 0.587886 Li\n0.235746 0.258888 0.341477 Li\n0.515383 0.490158 0.832781 Li\n0.462061 0.467515 0.104631 Li\n0.728424 0.748456 0.332034 Li\n0.021092 0.343082 0.871593 Mn\n0.231529 0.573966 0.616308 Mn\n0.261647 0.934574 0.365669 Mn\n0.519852 0.847115 0.868747 Mn\n0.465901 0.131895 0.120736 Mn\n0.737112 0.049156 0.618685 Mn\n0.757253 0.426298 0.369202 Mn\n0.969796 0.658250 0.111068 Mn\n0.013410 0.682010 0.865174 B\n0.253421 0.907399 0.638974 B\n0.255392 0.601219 0.363718 B\n0.529616 0.186768 0.880354 B\n0.460553 0.805224 0.113855 B\n0.729977 0.382505 0.615869 B\n0.777601 0.103971 0.378787 B\n0.980400 0.329716 0.138304 B\n0.041753 0.130181 0.396534 O\n0.252239 0.653652 0.826600 O\n0.096341 0.707916 0.330738 O\n0.403223 0.075055 0.912060 O\n0.150420 0.495529 0.408766 O\n0.424233 0.328637 0.894747 O\n0.124784 0.216045 0.159576 O\n0.341728 0.002321 0.581981 O\n0.063972 0.427096 0.082552 O\n0.424186 0.806707 0.681295 O\n0.240422 0.848032 0.160183 O\n0.480859 0.396539 0.635381 O\n0.510675 0.594836 0.354737 O\n0.758143 0.151529 0.838646 O\n0.605775 0.200573 0.334621 O\n0.900826 0.571070 0.900270 O\n0.673370 0.983183 0.406022 O\n0.895754 0.815567 0.869600 O\n0.591977 0.682038 0.130582 O\n0.834709 0.470659 0.556208 O\n0.554002 0.897306 0.054088 O\n0.893748 0.281786 0.657161 O\n0.735560 0.351732 0.176887 O\n0.007820 0.908171 0.655417 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1571759293762516,
"density_atomic": 0.09190563691129337,
"volume": 500.51336942911183,
"volume_molar": 6.552526006443461,
"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.42719623,
"energy_per_atom": -8.052765135434782,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -340.59519623,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.056000Z",
"spacegroup": 1
},
{
"id": "mp-556824",
"created_at": "2022-09-04T14:45:12.838742Z",
"structure_string": "Tl8 Ni16 P16 O60\n1.0\n7.003576 5.250574 0.000000\n-7.003576 5.250574 0.000000\n0.000000 4.222596 17.915445\nTl Ni P O\n8 16 16 60\ndirect\n0.412332 0.888556 0.299876 Tl\n0.450332 0.649478 0.051207 Tl\n0.350522 0.549668 0.448793 Tl\n0.587668 0.111444 0.700124 Tl\n0.549668 0.350522 0.948793 Tl\n0.888556 0.412332 0.799876 Tl\n0.111444 0.587668 0.200124 Tl\n0.649478 0.450332 0.551207 Tl\n0.730057 0.086418 0.068242 Ni\n0.038878 0.151341 0.932505 Ni\n0.539557 0.460443 0.250000 Ni\n0.827938 0.172062 0.250000 Ni\n0.460443 0.539557 0.750000 Ni\n0.500000 0.000000 0.500000 Ni\n0.961122 0.848659 0.067495 Ni\n0.086418 0.730057 0.568242 Ni\n0.848659 0.961122 0.567495 Ni\n0.046443 0.953557 0.250000 Ni\n0.172062 0.827938 0.750000 Ni\n0.151341 0.038878 0.432505 Ni\n0.953557 0.046443 0.750000 Ni\n0.000000 0.500000 0.000000 Ni\n0.913582 0.269943 0.431758 Ni\n0.269943 0.913582 0.931758 Ni\n0.227579 0.557826 0.878840 P\n0.779552 0.897721 0.402514 P\n0.312505 0.013036 0.097948 P\n0.986964 0.687495 0.402052 P\n0.102279 0.220448 0.097486 P\n0.723254 0.839821 0.178883 P\n0.160179 0.276746 0.321117 P\n0.772421 0.442174 0.121160 P\n0.897721 0.779552 0.902514 P\n0.839821 0.723254 0.678883 P\n0.276746 0.160179 0.821117 P\n0.220448 0.102279 0.597486 P\n0.687495 0.986964 0.902052 P\n0.557826 0.227579 0.378840 P\n0.013036 0.312505 0.597948 P\n0.442174 0.772421 0.621160 P\n0.600752 0.868091 0.429248 O\n0.669453 0.218323 0.438454 O\n0.409106 0.297023 0.767344 O\n0.949419 0.251552 0.681307 O\n0.050581 0.748448 0.318693 O\n0.542373 0.399096 0.359100 O\n0.251552 0.949419 0.181307 O\n0.827467 0.385661 0.193243 O\n0.491592 0.054066 0.071045 O\n0.614339 0.172533 0.306757 O\n0.385661 0.827467 0.693243 O\n0.163488 0.039826 0.681598 O\n0.702838 0.009316 0.187471 O\n0.508408 0.945934 0.928955 O\n0.748448 0.050581 0.818693 O\n0.039826 0.163488 0.181598 O\n0.007930 0.888671 0.948712 O\n0.960174 0.836512 0.818402 O\n0.095479 0.394967 0.920434 O\n0.990684 0.297162 0.312529 O\n0.212751 0.900557 0.050689 O\n0.724359 0.811683 0.920889 O\n0.099443 0.787249 0.449311 O\n0.218323 0.669453 0.938454 O\n0.897578 0.829702 0.183632 O\n0.172533 0.614339 0.806757 O\n0.839071 0.715730 0.592978 O\n0.297162 0.990684 0.812529 O\n0.811683 0.724359 0.420889 O\n0.394967 0.095479 0.420434 O\n0.992070 0.111329 0.051288 O\n0.900557 0.212751 0.550690 O\n0.275641 0.188317 0.079111 O\n0.330547 0.781677 0.561546 O\n0.009316 0.702838 0.687471 O\n0.829702 0.897578 0.683632 O\n0.868091 0.600752 0.929248 O\n0.160929 0.284270 0.407022 O\n0.590894 0.702977 0.232656 O\n0.284270 0.160929 0.907022 O\n0.188317 0.275641 0.579111 O\n0.605033 0.904521 0.579566 O\n0.781677 0.330547 0.061546 O\n0.297023 0.409106 0.267344 O\n0.111329 0.992070 0.551288 O\n0.904521 0.605033 0.079566 O\n0.399248 0.131909 0.570752 O\n0.102422 0.170298 0.816368 O\n0.715730 0.839071 0.092978 O\n0.054066 0.491592 0.571045 O\n0.131909 0.399248 0.070752 O\n0.836512 0.960174 0.318402 O\n0.399096 0.542373 0.859100 O\n0.945934 0.508408 0.428955 O\n0.888671 0.007930 0.448712 O\n0.600904 0.457627 0.140900 O\n0.457627 0.600904 0.640900 O\n0.702977 0.590894 0.732656 O\n0.170298 0.102422 0.316368 O\n0.787249 0.099443 0.949310 O\n",
"nsites": 100,
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"elements": [
"Tl",
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-Tl",
"density": 5.078531208545896,
"density_atomic": 0.07589545602767875,
"volume": 1317.6019386922246,
"volume_molar": 7.934784340453466,
"formula_full": "Tl8 Ni16 P16 O60",
"formula_reduced": "Tl2Ni4P4O15",
"formula_anonymous": "A2B4C4D15",
"energy": -708.83412273,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -626.95812273,
"band_gap": 3.3299,
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"updated_at": "2021-11-28T01:36:52.023000Z",
"spacegroup": 15
}
]
}