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{
"id": "mp-492",
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"structure_string": "Ti1 N1\n1.0\n0.000000 2.126767 2.126767\n2.126767 0.000000 2.126767\n2.126767 2.126767 0.000000\nTi N\n1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 N\n",
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{
"id": "mp-1075490",
"created_at": "2022-09-04T14:46:24.370437Z",
"structure_string": "Mg10 Si12\n1.0\n3.762290 0.000000 0.000000\n0.000000 7.462234 0.000000\n0.000000 1.055829 15.126134\nMg Si\n10 12\ndirect\n0.500000 0.947109 0.980325 Mg\n0.500000 0.482174 0.512258 Mg\n0.500000 0.917909 0.332319 Mg\n0.000000 0.162526 0.611681 Mg\n0.000000 0.234825 0.825371 Mg\n0.000000 0.771000 0.142042 Mg\n0.000000 0.256331 0.381055 Mg\n0.500000 0.794683 0.633164 Mg\n0.000000 0.617369 0.944208 Mg\n0.000000 0.229066 0.058498 Mg\n0.500000 0.517268 0.075004 Si\n0.500000 0.337651 0.939280 Si\n0.500000 0.072046 0.488444 Si\n0.000000 0.838430 0.488357 Si\n0.000000 0.098223 0.225846 Si\n0.500000 0.791707 0.823605 Si\n0.000000 0.495826 0.668898 Si\n0.000000 0.619028 0.374385 Si\n0.500000 0.586317 0.270323 Si\n0.500000 0.496182 0.770076 Si\n0.000000 0.930820 0.752424 Si\n0.500000 0.299883 0.206066 Si\n",
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"elements": [
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"volume": 424.66754853257805,
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"formula_full": "Mg10 Si12",
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{
"id": "mp-1202358",
"created_at": "2022-09-04T14:46:24.051337Z",
"structure_string": "Sr2 Fe2 B2 P4 H4 O20\n1.0\n6.535212 -0.028531 -1.385605\n-2.076866 5.993032 -2.279619\n0.013239 -0.008462 9.392874\nSr Fe B P H O\n2 2 2 4 4 20\ndirect\n0.654741 0.888509 0.265631 Sr\n0.345259 0.111491 0.734369 Sr\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.971045 0.725501 0.753409 B\n0.028955 0.274499 0.246591 B\n0.642867 0.374940 0.167149 P\n0.357133 0.625060 0.832851 P\n0.791824 0.035306 0.676216 P\n0.208176 0.964694 0.323784 P\n0.794565 0.748343 0.916990 H\n0.205435 0.251657 0.083010 H\n0.843686 0.392739 0.588669 H\n0.156314 0.607261 0.411331 H\n0.581032 0.522011 0.307702 O\n0.418968 0.477989 0.692298 O\n0.781753 0.540357 0.114192 O\n0.218247 0.459643 0.885808 O\n0.440414 0.204859 0.036748 O\n0.559586 0.795141 0.963252 O\n0.799140 0.260803 0.235216 O\n0.200860 0.739197 0.764784 O\n0.868947 0.131211 0.564116 O\n0.131053 0.868789 0.435884 O\n0.572005 0.839072 0.590781 O\n0.427995 0.160928 0.409219 O\n0.762854 0.217374 0.816621 O\n0.237146 0.782626 0.183379 O\n0.966400 0.941898 0.747581 O\n0.033600 0.058102 0.252419 O\n0.923894 0.707140 0.895828 O\n0.076106 0.292860 0.104172 O\n0.819268 0.539207 0.604502 O\n0.180732 0.460793 0.395498 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
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"Fe",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Fe-H-O-P-Sr",
"density": 3.4200983970750456,
"density_atomic": 0.092571764879079,
"volume": 367.2826162967961,
"volume_molar": 6.505375335412871,
"formula_full": "Sr2 Fe2 B2 P4 H4 O20",
"formula_reduced": "SrFeBP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -253.52802922,
"energy_per_atom": -7.456706741764706,
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"updated_at": "2021-11-28T01:37:31.712000Z",
"spacegroup": 2
},
{
"id": "mp-607960",
"created_at": "2022-09-04T14:46:24.069337Z",
"structure_string": "Cd54 Pd16\n1.0\n8.537887 -0.025762 0.000000\n-2.870656 8.040865 0.000000\n0.000000 0.000000 39.201800\nCd Pd\n54 16\ndirect\n0.799743 0.454633 0.022308 Cd\n0.060394 0.696259 0.159230 Cd\n0.130146 0.383318 0.593407 Cd\n0.284324 0.925711 0.213464 Cd\n0.579697 0.233655 0.084698 Cd\n0.939606 0.303741 0.659230 Cd\n0.460153 0.460153 0.030141 Cd\n0.539847 0.539847 0.530141 Cd\n0.383318 0.130146 0.593407 Cd\n0.604436 0.860226 0.222684 Cd\n0.522419 0.522419 0.195117 Cd\n0.773023 0.427072 0.726429 Cd\n0.226977 0.572928 0.226429 Cd\n0.666997 0.924985 0.528525 Cd\n0.585354 0.816415 0.654152 Cd\n0.046822 0.046822 0.153166 Cd\n0.035237 0.035237 0.731917 Cd\n0.270413 0.922085 0.101280 Cd\n0.816415 0.585354 0.654152 Cd\n0.964763 0.964763 0.231917 Cd\n0.477581 0.477581 0.695117 Cd\n0.420303 0.766345 0.584698 Cd\n0.395564 0.139774 0.722684 Cd\n0.454633 0.799743 0.022308 Cd\n0.860226 0.604436 0.222684 Cd\n0.074289 0.715676 0.713464 Cd\n0.869854 0.616682 0.093407 Cd\n0.200257 0.545367 0.522308 Cd\n0.953178 0.953178 0.653166 Cd\n0.075015 0.333003 0.028525 Cd\n0.925711 0.284324 0.213464 Cd\n0.924985 0.666997 0.528525 Cd\n0.572928 0.226977 0.226429 Cd\n0.139774 0.395564 0.722684 Cd\n0.479517 0.479517 0.616863 Cd\n0.616682 0.869854 0.093407 Cd\n0.414646 0.183585 0.154152 Cd\n0.077915 0.729587 0.601280 Cd\n0.032861 0.032861 0.572997 Cd\n0.696259 0.060394 0.159230 Cd\n0.333003 0.075015 0.028525 Cd\n0.303741 0.939606 0.659230 Cd\n0.967139 0.967139 0.072997 Cd\n0.545367 0.200257 0.522308 Cd\n0.427072 0.773023 0.726429 Cd\n0.233655 0.579697 0.084698 Cd\n0.766345 0.420303 0.584698 Cd\n0.922085 0.270413 0.101280 Cd\n0.520483 0.520483 0.116863 Cd\n0.715676 0.074289 0.713464 Cd\n0.978503 0.978503 0.997994 Cd\n0.183585 0.414646 0.154152 Cd\n0.729587 0.077915 0.601280 Cd\n0.021497 0.021497 0.497994 Cd\n0.257930 0.257930 0.980486 Pd\n0.762684 0.762684 0.153074 Pd\n0.744593 0.091996 0.038933 Pd\n0.237294 0.595949 0.652142 Pd\n0.249223 0.249223 0.091663 Pd\n0.757312 0.757312 0.712377 Pd\n0.908004 0.255407 0.538933 Pd\n0.404051 0.762706 0.152142 Pd\n0.091996 0.744593 0.038933 Pd\n0.762706 0.404051 0.152142 Pd\n0.750777 0.750777 0.591663 Pd\n0.595949 0.237294 0.652142 Pd\n0.255407 0.908004 0.538933 Pd\n0.242688 0.242688 0.212377 Pd\n0.742070 0.742070 0.480486 Pd\n0.237316 0.237316 0.653074 Pd\n",
"nsites": 70,
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"elements": [
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"Pd"
],
"chemical_system": "Cd-Pd",
"density": 4.801112300570949,
"density_atomic": 0.026037959331620255,
"volume": 2688.3827226426556,
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"formula_full": "Cd54 Pd16",
"formula_reduced": "Cd27Pd8",
"formula_anonymous": "A8B27",
"energy": -133.79985775,
"energy_per_atom": -1.9114265392857144,
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"updated_at": "2021-11-28T01:37:29.377000Z",
"spacegroup": 36
},
{
"id": "mp-1178424",
"created_at": "2022-09-04T14:46:24.071501Z",
"structure_string": "Co2 Ni2 O6\n1.0\n2.465424 1.423451 4.519483\n-2.465443 1.423445 4.519486\n0.000012 -2.846852 4.519471\nCo Ni O\n2 2 6\ndirect\n0.157713 0.157715 0.157718 Co\n0.842288 0.842285 0.842283 Co\n0.355904 0.355902 0.355903 Ni\n0.644097 0.644097 0.644097 Ni\n0.053779 0.773264 0.440717 O\n0.559286 0.946217 0.226737 O\n0.226736 0.559290 0.946215 O\n0.773263 0.440713 0.053783 O\n0.440717 0.053781 0.773261 O\n0.946218 0.226735 0.559287 O\n",
"nsites": 10,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Co-Ni-O",
"density": 5.780086038414778,
"density_atomic": 0.10508236928013595,
"volume": 95.16344243572676,
"volume_molar": 5.730876455541039,
"formula_full": "Co2 Ni2 O6",
"formula_reduced": "CoNiO3",
"formula_anonymous": "ABC3",
"energy": -66.88139231,
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"spacegroup": 148
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{
"id": "mp-680664",
"created_at": "2022-09-04T14:46:24.092860Z",
"structure_string": "U4 Ga20 Ni11\n1.0\n4.069630 -0.001407 0.657686\n1.815998 10.281958 1.654738\n-0.003217 0.013995 12.880680\nU Ga Ni\n4 20 11\ndirect\n0.120131 0.093465 0.669450 U\n0.229436 0.366967 0.177279 U\n0.777788 0.631989 0.822288 U\n0.888329 0.903653 0.330890 U\n0.069825 0.666117 0.203185 Ga\n0.301345 0.902689 0.500291 Ga\n0.602706 0.795707 0.003776 Ga\n0.257566 0.793442 0.702160 Ga\n0.890045 0.670758 0.548518 Ga\n0.746568 0.205904 0.297923 Ga\n0.632483 0.939530 0.806715 Ga\n0.700982 0.097777 0.498841 Ga\n0.402867 0.205977 0.995118 Ga\n0.934245 0.335343 0.794087 Ga\n0.464013 0.702941 0.377503 Ga\n0.998429 0.922412 0.088382 Ga\n0.804176 0.392187 0.002586 Ga\n0.543004 0.295540 0.621537 Ga\n0.006111 0.080479 0.910211 Ga\n0.199539 0.607311 0.997674 Ga\n0.105558 0.329232 0.450822 Ga\n0.378619 0.060050 0.194875 Ga\n0.613491 0.471317 0.308015 Ga\n0.395554 0.528470 0.690027 Ga\n0.139748 0.838718 0.893387 Ni\n0.500633 0.180346 0.808265 Ni\n0.871671 0.160393 0.106202 Ni\n0.978914 0.436416 0.610800 Ni\n0.503158 0.498870 0.498982 Ni\n0.659149 0.576056 0.112816 Ni\n0.027391 0.563805 0.387335 Ni\n0.343342 0.425958 0.886363 Ni\n0.244711 0.119587 0.386121 Ni\n0.501290 0.820679 0.190285 Ni\n0.755989 0.881840 0.612931 Ni\n",
"nsites": 35,
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"volume": 538.9532871958141,
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"formula_full": "U4 Ga20 Ni11",
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"formula_anonymous": "A4B11C20",
"energy": -181.76036865,
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"spacegroup": 12
},
{
"id": "mp-1211602",
"created_at": "2022-09-04T14:46:24.100736Z",
"structure_string": "Li4 Lu16 Ge16\n1.0\n7.011429 0.000000 0.000000\n0.000000 7.585785 0.000000\n0.000000 0.000000 14.390266\nLi Lu Ge\n4 16 16\ndirect\n0.158372 0.521283 0.750000 Li\n0.841628 0.478717 0.250000 Li\n0.341628 0.021283 0.250000 Li\n0.658372 0.978717 0.750000 Li\n0.328162 0.175774 0.627732 Lu\n0.671838 0.824226 0.372268 Lu\n0.171838 0.675774 0.372268 Lu\n0.671838 0.824226 0.127732 Lu\n0.828162 0.324226 0.627732 Lu\n0.328162 0.175774 0.872268 Lu\n0.828162 0.324226 0.872268 Lu\n0.171838 0.675774 0.127732 Lu\n0.014080 0.185908 0.096374 Lu\n0.985920 0.814092 0.903626 Lu\n0.485920 0.685908 0.903626 Lu\n0.985920 0.814092 0.596374 Lu\n0.514080 0.314092 0.096374 Lu\n0.014080 0.185908 0.403626 Lu\n0.514080 0.314092 0.403626 Lu\n0.485920 0.685908 0.596374 Lu\n0.016341 0.088901 0.750000 Ge\n0.983659 0.911099 0.250000 Ge\n0.483659 0.588901 0.250000 Ge\n0.516341 0.411099 0.750000 Ge\n0.285840 0.861398 0.750000 Ge\n0.714160 0.138602 0.250000 Ge\n0.214160 0.361398 0.250000 Ge\n0.785840 0.638602 0.750000 Ge\n0.168945 0.465904 0.537631 Ge\n0.831055 0.534096 0.462369 Ge\n0.331055 0.965904 0.462369 Ge\n0.831055 0.534096 0.037631 Ge\n0.668945 0.034096 0.537631 Ge\n0.168945 0.465904 0.962369 Ge\n0.668945 0.034096 0.962369 Ge\n0.331055 0.965904 0.037631 Ge\n",
"nsites": 36,
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"elements": [
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"Lu",
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],
"chemical_system": "Ge-Li-Lu",
"density": 8.65543824832907,
"density_atomic": 0.047035591380967995,
"volume": 765.3778541533694,
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"formula_full": "Li4 Lu16 Ge16",
"formula_reduced": "Li(LuGe)4",
"formula_anonymous": "AB4C4",
"energy": -182.2498619,
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"updated_at": "2021-11-28T01:37:34.741000Z",
"spacegroup": 62
},
{
"id": "mp-1218108",
"created_at": "2022-09-04T14:46:24.107163Z",
"structure_string": "Ta2 Mn1 Re2 Se8\n1.0\n1.732440 -3.000674 0.000000\n1.732440 3.000674 0.000000\n0.000000 0.000000 26.610746\nTa Mn Re Se\n2 1 2 8\ndirect\n0.000000 0.000000 0.376515 Ta\n0.000000 0.000000 0.874999 Ta\n0.000000 0.000000 0.247275 Mn\n0.000000 0.000000 0.122279 Re\n0.000000 0.000000 0.624979 Re\n0.666667 0.333333 0.311932 Se\n0.666667 0.333333 0.811886 Se\n0.333333 0.666667 0.187363 Se\n0.333333 0.666667 0.683599 Se\n0.333333 0.666667 0.065503 Se\n0.333333 0.666667 0.566385 Se\n0.666667 0.333333 0.439220 Se\n0.666667 0.333333 0.938065 Se\n",
"nsites": 13,
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"elements": [
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"Re",
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],
"chemical_system": "Mn-Re-Se-Ta",
"density": 8.528193527260504,
"density_atomic": 0.04698717006784271,
"volume": 276.6712696514787,
"volume_molar": 12.816564077608623,
"formula_full": "Ta2 Mn1 Re2 Se8",
"formula_reduced": "Ta2Mn(ReSe4)2",
"formula_anonymous": "AB2C2D8",
"energy": -94.19035,
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{
"id": "mp-1174306",
"created_at": "2022-09-04T14:46:24.243398Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.448161 2.634464 0.000000\n-1.448161 2.634464 0.000000\n0.000000 0.733016 24.640343\nLi Mn Co O\n6 2 2 10\ndirect\n0.500000 0.500000 0.000000 Li\n0.097233 0.097233 0.203035 Li\n0.690562 0.690562 0.402175 Li\n0.309438 0.309438 0.597825 Li\n0.902767 0.902767 0.796965 Li\n0.000000 0.000000 0.500000 Li\n0.201067 0.201067 0.899331 Mn\n0.798933 0.798933 0.100669 Mn\n0.398627 0.398627 0.299701 Co\n0.601373 0.601373 0.700299 Co\n0.827311 0.827311 0.946072 O\n0.427631 0.427631 0.146023 O\n0.051244 0.051244 0.342634 O\n0.649048 0.649048 0.551248 O\n0.250157 0.250157 0.746473 O\n0.172689 0.172689 0.053928 O\n0.749843 0.749843 0.253527 O\n0.350952 0.350952 0.448752 O\n0.948756 0.948756 0.657366 O\n0.572369 0.572369 0.853977 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"Co",
"O"
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"chemical_system": "Co-Li-Mn-O",
"density": 3.792342534380185,
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