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{
"id": "mp-1044153",
"created_at": "2022-09-04T14:46:56.848096Z",
"structure_string": "Zn1 Mo4 O8\n1.0\n5.273731 -3.226773 0.000000\n5.273731 3.226773 0.000000\n3.299406 0.000000 5.228597\nZn Mo O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.275703 0.752293 0.752293 O\n0.247707 0.247707 0.724297 O\n0.724297 0.247707 0.247707 O\n0.247707 0.724297 0.247707 O\n0.271174 0.271174 0.271174 O\n0.728826 0.728826 0.728826 O\n0.752293 0.275703 0.752293 O\n0.752293 0.752293 0.275703 O\n",
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{
"id": "mp-620471",
"created_at": "2022-09-04T14:46:56.850028Z",
"structure_string": "Cs3 Te22\n1.0\n-9.669671 0.000000 0.000000\n-0.023235 -9.689403 0.000000\n4.821677 4.807144 10.419516\nCs Te\n3 22\ndirect\n0.178458 0.175593 0.350174 Cs\n0.827088 0.829169 0.651346 Cs\n0.500980 0.502690 0.002038 Cs\n0.896282 0.805776 0.999847 Te\n0.097976 0.529390 0.767910 Te\n0.239255 0.098048 0.766497 Te\n0.009011 0.213575 0.615872 Te\n0.326905 0.758742 0.230746 Te\n0.990974 0.789875 0.384499 Te\n0.669870 0.241737 0.767567 Te\n0.474422 0.329309 0.232359 Te\n0.807917 0.100931 0.001779 Te\n0.526687 0.669824 0.765440 Te\n0.759827 0.904459 0.233782 Te\n0.904992 0.474549 0.232435 Te\n0.407853 0.008980 0.616984 Te\n0.590692 0.990788 0.383427 Te\n0.208980 0.606887 0.614417 Te\n0.195680 0.898435 0.000828 Te\n0.609806 0.407326 0.615885 Te\n0.000362 0.500471 0.001745 Te\n0.791235 0.394493 0.385073 Te\n0.100444 0.193414 0.000032 Te\n0.497581 0.000525 0.003253 Te\n0.392764 0.593495 0.383115 Te\n",
"nsites": 25,
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"formula_full": "Cs3 Te22",
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"updated_at": "2021-11-28T01:37:49.952000Z",
"spacegroup": 1
},
{
"id": "mp-752762",
"created_at": "2022-09-04T14:46:56.856770Z",
"structure_string": "Li8 Mn4 F16\n1.0\n3.006816 0.000000 0.000000\n0.000000 9.180066 0.000000\n0.000000 0.000000 10.368278\nLi Mn F\n8 4 16\ndirect\n0.750000 0.073446 0.386568 Li\n0.750000 0.065941 0.884006 Li\n0.250000 0.434059 0.384006 Li\n0.250000 0.426554 0.886568 Li\n0.750000 0.573446 0.113432 Li\n0.750000 0.565941 0.615994 Li\n0.250000 0.934059 0.115994 Li\n0.250000 0.926554 0.613432 Li\n0.750000 0.250256 0.654126 Mn\n0.250000 0.249744 0.154126 Mn\n0.750000 0.750256 0.845874 Mn\n0.250000 0.749744 0.345874 Mn\n0.250000 0.030121 0.278339 F\n0.750000 0.096428 0.069727 F\n0.250000 0.128120 0.539271 F\n0.250000 0.214155 0.808750 F\n0.750000 0.285845 0.308750 F\n0.750000 0.371880 0.039271 F\n0.250000 0.403572 0.569727 F\n0.750000 0.469879 0.778339 F\n0.250000 0.530121 0.221661 F\n0.750000 0.596428 0.430273 F\n0.250000 0.628120 0.960729 F\n0.250000 0.714155 0.691250 F\n0.750000 0.785845 0.191250 F\n0.750000 0.871880 0.460729 F\n0.250000 0.903572 0.930273 F\n0.750000 0.969879 0.721661 F\n",
"nsites": 28,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.3609288820652576,
"density_atomic": 0.0978360120767466,
"volume": 286.19318598182076,
"volume_molar": 6.155341609054941,
"formula_full": "Li8 Mn4 F16",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -166.73143788,
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"spacegroup": 62
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{
"id": "mp-627029",
"created_at": "2022-09-04T14:46:56.859163Z",
"structure_string": "Ba8 H16 O16\n1.0\n8.227623 0.000000 0.000000\n0.000000 7.086551 0.000000\n0.000000 5.229606 9.063282\nBa H O\n8 16 16\ndirect\n0.880087 0.325172 0.925661 Ba\n0.619913 0.325172 0.425661 Ba\n0.119913 0.674828 0.074339 Ba\n0.380087 0.674828 0.574339 Ba\n0.963194 0.928040 0.345808 Ba\n0.536806 0.928040 0.845808 Ba\n0.036806 0.071960 0.654192 Ba\n0.463194 0.071960 0.154192 Ba\n0.103640 0.652880 0.716645 H\n0.396360 0.652880 0.216645 H\n0.896360 0.347120 0.283355 H\n0.603640 0.347120 0.783355 H\n0.191090 0.228998 0.197893 H\n0.308910 0.228998 0.697893 H\n0.808910 0.771002 0.802107 H\n0.691090 0.771002 0.302107 H\n0.196833 0.178279 0.928578 H\n0.303167 0.178279 0.428578 H\n0.803167 0.821721 0.071422 H\n0.696833 0.821721 0.571422 H\n0.176142 0.558721 0.375941 H\n0.323858 0.558721 0.875941 H\n0.823858 0.441279 0.624059 H\n0.676142 0.441279 0.124059 H\n0.040816 0.688691 0.627092 O\n0.459184 0.688691 0.127092 O\n0.959184 0.311309 0.372908 O\n0.540816 0.311309 0.872908 O\n0.140009 0.257753 0.104102 O\n0.359991 0.257753 0.604102 O\n0.859991 0.742247 0.895898 O\n0.640009 0.742247 0.395898 O\n0.169310 0.106374 0.872831 O\n0.330690 0.106374 0.372831 O\n0.830690 0.893626 0.127169 O\n0.669310 0.893626 0.627169 O\n0.218129 0.707637 0.320442 O\n0.281871 0.707637 0.820442 O\n0.781871 0.292363 0.679558 O\n0.718129 0.292363 0.179558 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 4.3073217261708905,
"density_atomic": 0.075694652178534,
"volume": 528.4389167368877,
"volume_molar": 7.955833849128645,
"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
"energy": -229.27852029,
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"spacegroup": 14
},
{
"id": "mp-755306",
"created_at": "2022-09-04T14:46:56.874472Z",
"structure_string": "Li10 Ni6 Sn4 O20\n1.0\n-1.112956 5.107486 -0.149285\n-6.850533 -2.850418 7.270444\n2.452506 2.538549 7.307968\nLi Ni Sn O\n10 6 4 20\ndirect\n0.999928 0.000045 0.500026 Li\n0.499927 0.500042 0.999992 Li\n0.599075 0.088219 0.312846 Li\n0.099003 0.588195 0.812908 Li\n0.400983 0.911901 0.687023 Li\n0.900940 0.411880 0.187061 Li\n0.690533 0.189687 0.606709 Li\n0.190575 0.689691 0.106677 Li\n0.309432 0.810400 0.393300 Li\n0.809465 0.310405 0.893263 Li\n0.000446 0.500035 0.500102 Ni\n0.096247 0.099743 0.800158 Ni\n0.903372 0.899776 0.200185 Ni\n0.500082 0.000011 0.999962 Ni\n0.596352 0.599907 0.300031 Ni\n0.403789 0.400086 0.699762 Ni\n0.306220 0.297138 0.401781 Sn\n0.806226 0.797151 0.901800 Sn\n0.693687 0.702759 0.598233 Sn\n0.193710 0.202776 0.098192 Sn\n0.637746 0.402442 0.454130 O\n0.137664 0.902422 0.954275 O\n0.362363 0.597568 0.545738 O\n0.862313 0.097527 0.045882 O\n0.061219 0.305529 0.640991 O\n0.561186 0.805522 0.141014 O\n0.938842 0.694447 0.359050 O\n0.438842 0.194434 0.859050 O\n0.968231 0.202128 0.343440 O\n0.468240 0.702127 0.843445 O\n0.031700 0.797929 0.656481 O\n0.531730 0.297921 0.156482 O\n0.259794 0.002102 0.225655 O\n0.759846 0.502087 0.725589 O\n0.740152 0.997951 0.774475 O\n0.240218 0.497939 0.274408 O\n0.337167 0.102961 0.560457 O\n0.837250 0.602989 0.060352 O\n0.662696 0.897052 0.439608 O\n0.162810 0.397079 0.939469 O\n",
"nsites": 40,
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"elements": [
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],
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"volume": 392.04648877495276,
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"formula_full": "Li10 Ni6 Sn4 O20",
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"energy": -243.40811351,
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"spacegroup": 2
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{
"id": "mp-1195805",
"created_at": "2022-09-04T14:46:56.874782Z",
"structure_string": "Ga41 Mo8\n1.0\n6.496287 -7.074050 0.000000\n6.496287 7.074050 0.000000\n-1.206912 0.000000 9.528237\nGa Mo\n41 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.265869 0.634177 0.611141 Ga\n0.611141 0.265869 0.634177 Ga\n0.634177 0.611141 0.265869 Ga\n0.734131 0.365823 0.388859 Ga\n0.388859 0.734131 0.365823 Ga\n0.365823 0.388859 0.734131 Ga\n0.675226 0.778550 0.538743 Ga\n0.538743 0.675226 0.778550 Ga\n0.778550 0.538743 0.675226 Ga\n0.324774 0.221450 0.461257 Ga\n0.461257 0.324774 0.221450 Ga\n0.221450 0.461257 0.324774 Ga\n0.778064 0.074541 0.449247 Ga\n0.449247 0.778064 0.074541 Ga\n0.074541 0.449247 0.778064 Ga\n0.221936 0.925459 0.550753 Ga\n0.550753 0.221936 0.925459 Ga\n0.925459 0.550753 0.221936 Ga\n0.968668 0.786547 0.598910 Ga\n0.598910 0.968668 0.786547 Ga\n0.786547 0.598910 0.968668 Ga\n0.031332 0.213453 0.401090 Ga\n0.401090 0.031332 0.213453 Ga\n0.213453 0.401090 0.031332 Ga\n0.057068 0.739056 0.873813 Ga\n0.873813 0.057068 0.739056 Ga\n0.739056 0.873813 0.057068 Ga\n0.942932 0.260944 0.126187 Ga\n0.126187 0.942932 0.260944 Ga\n0.260944 0.126187 0.942932 Ga\n0.124417 0.176145 0.679311 Ga\n0.679311 0.124417 0.176145 Ga\n0.176145 0.679311 0.124417 Ga\n0.875583 0.823855 0.320689 Ga\n0.320689 0.875583 0.823855 Ga\n0.823855 0.320689 0.875583 Ga\n0.801685 0.801685 0.801685 Mo\n0.198315 0.198315 0.198315 Mo\n0.292500 0.612455 0.887449 Mo\n0.887449 0.292500 0.612455 Mo\n0.612455 0.887449 0.292500 Mo\n0.707500 0.387545 0.112551 Mo\n0.112551 0.707500 0.387545 Mo\n0.387545 0.112551 0.707500 Mo\n",
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{
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"structure_string": "Ho10 Si6\n1.0\n4.200417 -7.275336 0.000000\n4.200417 7.275336 0.000000\n0.000000 0.000000 6.325817\nHo Si\n10 6\ndirect\n0.000000 0.757328 0.750000 Ho\n0.000000 0.242672 0.250000 Ho\n0.757328 0.757328 0.250000 Ho\n0.757328 0.000000 0.750000 Ho\n0.242672 0.242672 0.750000 Ho\n0.242672 0.000000 0.250000 Ho\n0.333333 0.666667 0.500000 Ho\n0.666667 0.333333 0.000000 Ho\n0.666667 0.333333 0.500000 Ho\n0.333333 0.666667 0.000000 Ho\n0.394710 0.000000 0.750000 Si\n0.394710 0.394710 0.250000 Si\n0.000000 0.605290 0.250000 Si\n0.000000 0.394710 0.750000 Si\n0.605290 0.605290 0.750000 Si\n0.605290 0.000000 0.250000 Si\n",
"nsites": 16,
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"volume": 386.62691357432146,
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"formula_full": "Ho10 Si6",
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{
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"created_at": "2022-09-04T14:46:56.876720Z",
"structure_string": "Mg1 Ti1 Rh2\n1.0\n0.000000 3.099963 3.099963\n3.099963 0.000000 3.099963\n3.099963 3.099963 0.000000\nMg Ti Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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{
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{
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{
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{
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}