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{
"id": "mp-1105036",
"created_at": "2022-09-04T14:47:01.686474Z",
"structure_string": "Ni2 B6 Mo6\n1.0\n3.187638 0.000000 0.000000\n-1.593819 4.233226 0.000000\n0.000000 0.000000 10.809654\nNi B Mo\n2 6 6\ndirect\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.910549 0.821098 0.394606 B\n0.089451 0.178902 0.605394 B\n0.910549 0.821098 0.105394 B\n0.089451 0.178902 0.894606 B\n0.791178 0.582356 0.250000 B\n0.208822 0.417644 0.750000 B\n0.212704 0.425407 0.390923 Mo\n0.787296 0.574593 0.609077 Mo\n0.212704 0.425407 0.109077 Mo\n0.787296 0.574593 0.890923 Mo\n0.497886 0.995771 0.250000 Mo\n0.502114 0.004229 0.750000 Mo\n",
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{
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"structure_string": "Hf4 Pt12\n1.0\n2.855268 -4.945470 0.000000\n2.855268 4.945470 0.000000\n0.000000 0.000000 9.324887\nHf Pt\n4 12\ndirect\n0.000000 0.000000 0.500000 Hf\n0.666667 0.333333 0.750000 Hf\n0.333333 0.666667 0.250000 Hf\n0.000000 0.000000 0.000000 Hf\n0.169091 0.338181 0.750000 Pt\n0.000000 0.500000 0.000000 Pt\n0.830909 0.661819 0.250000 Pt\n0.338181 0.169091 0.250000 Pt\n0.500000 0.500000 0.000000 Pt\n0.830909 0.169091 0.250000 Pt\n0.500000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.169091 0.830909 0.750000 Pt\n0.661819 0.830909 0.750000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 16,
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"elements": [
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"density": 19.263169222135826,
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"volume": 263.3467864355087,
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"formula_full": "Hf4 Pt12",
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"spacegroup": 194
},
{
"id": "mp-764103",
"created_at": "2022-09-04T14:47:09.923616Z",
"structure_string": "Mn6 O7 F5\n1.0\n4.714167 -0.281194 0.000000\n-0.281194 4.714167 0.000000\n0.000000 0.000000 9.111443\nMn O F\n6 7 5\ndirect\n0.010366 0.989634 0.008183 Mn\n0.010366 0.989634 0.325150 Mn\n0.999420 0.000580 0.666667 Mn\n0.502195 0.497805 0.834375 Mn\n0.480341 0.519659 0.166667 Mn\n0.502195 0.497805 0.498958 Mn\n0.191195 0.808805 0.166667 O\n0.299860 0.309881 0.002000 O\n0.299860 0.309881 0.331333 O\n0.306816 0.298861 0.666667 O\n0.690119 0.700140 0.002000 O\n0.690119 0.700140 0.331333 O\n0.701139 0.693184 0.666667 O\n0.193910 0.806090 0.501255 F\n0.193910 0.806090 0.832078 F\n0.790961 0.209039 0.166667 F\n0.818612 0.181388 0.491308 F\n0.818612 0.181388 0.842025 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.416351756605979,
"density_atomic": 0.08921202090028621,
"volume": 201.7665312180172,
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"formula_full": "Mn6 O7 F5",
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"spacegroup": 38
},
{
"id": "mp-1219390",
"created_at": "2022-09-04T14:47:09.434866Z",
"structure_string": "Sm2 Ga2 Fe15\n1.0\n4.258282 4.851166 0.000000\n-4.258282 4.851166 0.000000\n0.000000 1.038927 6.425033\nSm Ga Fe\n2 2 15\ndirect\n0.337914 0.337914 0.333637 Sm\n0.656731 0.656731 0.657769 Sm\n0.655888 0.152796 0.655825 Ga\n0.152796 0.655888 0.655825 Ga\n0.095847 0.095847 0.097282 Fe\n0.904402 0.904402 0.908413 Fe\n0.998943 0.711530 0.288574 Fe\n0.710150 0.290975 0.001251 Fe\n0.288626 0.003331 0.712036 Fe\n0.290975 0.710150 0.001251 Fe\n0.711530 0.998943 0.288574 Fe\n0.003331 0.288626 0.712036 Fe\n0.500734 0.000474 0.002306 Fe\n0.003938 0.003938 0.496655 Fe\n0.000474 0.500734 0.002306 Fe\n0.657654 0.657654 0.154454 Fe\n0.343652 0.846459 0.337468 Fe\n0.846459 0.343652 0.337468 Fe\n0.339954 0.339954 0.856867 Fe\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Fe-Ga-Sm",
"density": 7.993555656549225,
"density_atomic": 0.07157604347584053,
"volume": 265.45194561380276,
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"formula_full": "Sm2 Ga2 Fe15",
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"energy": -139.57683543,
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"updated_at": "2021-11-28T01:37:55.515000Z",
"spacegroup": 8
},
{
"id": "mp-554131",
"created_at": "2022-09-04T14:47:03.808151Z",
"structure_string": "Sr4 Li4 Co4 F24\n1.0\n8.825812 0.000000 0.000000\n0.000000 5.374265 0.000000\n0.000000 0.476446 10.354323\nSr Li Co F\n4 4 4 24\ndirect\n0.704786 0.753430 0.498799 Sr\n0.204786 0.246570 0.001201 Sr\n0.795214 0.753430 0.998799 Sr\n0.295214 0.246570 0.501201 Sr\n0.078086 0.716436 0.744679 Li\n0.578086 0.283564 0.755321 Li\n0.921914 0.283564 0.255321 Li\n0.421914 0.716436 0.244679 Li\n0.916321 0.215497 0.740880 Co\n0.416321 0.784503 0.759120 Co\n0.583679 0.215497 0.240880 Co\n0.083679 0.784503 0.259120 Co\n0.264777 0.609080 0.862627 F\n0.251631 0.882776 0.151910 F\n0.094808 0.082447 0.356942 F\n0.748369 0.117224 0.848090 F\n0.951269 0.490743 0.859983 F\n0.422530 0.368020 0.149140 F\n0.922530 0.631980 0.350860 F\n0.077470 0.368020 0.649140 F\n0.048731 0.509257 0.140017 F\n0.037690 0.002497 0.861746 F\n0.405192 0.082447 0.856942 F\n0.751631 0.117224 0.348090 F\n0.905192 0.917553 0.643058 F\n0.462310 0.002497 0.361746 F\n0.577470 0.631980 0.850860 F\n0.962310 0.997503 0.138254 F\n0.764777 0.390920 0.637373 F\n0.594808 0.917553 0.143058 F\n0.537690 0.997503 0.638254 F\n0.548731 0.490743 0.359983 F\n0.235223 0.609080 0.362627 F\n0.451269 0.509257 0.640017 F\n0.248369 0.882776 0.651910 F\n0.735223 0.390920 0.137373 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Li",
"Co",
"F"
],
"chemical_system": "Co-F-Li-Sr",
"density": 3.617532462777132,
"density_atomic": 0.0733005178285043,
"volume": 491.12886329434247,
"volume_molar": 8.21568651682591,
"formula_full": "Sr4 Li4 Co4 F24",
"formula_reduced": "SrLiCoF6",
"formula_anonymous": "ABCD6",
"energy": -198.7435512,
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"updated_at": "2021-11-28T01:37:55.515000Z",
"spacegroup": 14
},
{
"id": "mp-18700",
"created_at": "2022-09-04T14:47:02.838939Z",
"structure_string": "K16 Si4 O16\n1.0\n6.516157 0.000000 0.000000\n0.000000 10.471731 0.000000\n0.000000 3.953423 9.703178\nK Si O\n16 4 16\ndirect\n0.662004 0.890217 0.633742 K\n0.337996 0.109783 0.366258 K\n0.837996 0.390217 0.633742 K\n0.593390 0.305537 0.060089 K\n0.093390 0.194463 0.939911 K\n0.406610 0.694463 0.939911 K\n0.906610 0.805537 0.060089 K\n0.610497 0.086850 0.842452 K\n0.110497 0.413150 0.157548 K\n0.389503 0.913150 0.157548 K\n0.889503 0.586850 0.842452 K\n0.684192 0.703339 0.426747 K\n0.184192 0.796661 0.573253 K\n0.315808 0.296661 0.573253 K\n0.815808 0.203339 0.426747 K\n0.162004 0.609783 0.366258 K\n0.368532 0.491107 0.757349 Si\n0.868532 0.008893 0.242651 Si\n0.131468 0.991107 0.757349 Si\n0.631468 0.508893 0.242651 Si\n0.239141 0.968994 0.908656 O\n0.001919 0.151108 0.223318 O\n0.501919 0.348892 0.776682 O\n0.998081 0.848892 0.776682 O\n0.739141 0.531006 0.091344 O\n0.760859 0.031006 0.091344 O\n0.260859 0.468994 0.908656 O\n0.317671 0.015665 0.640000 O\n0.817671 0.484335 0.360000 O\n0.682329 0.984335 0.360000 O\n0.182329 0.515665 0.640000 O\n0.021995 0.869755 0.296631 O\n0.521995 0.630245 0.703369 O\n0.978005 0.130245 0.703369 O\n0.478005 0.369755 0.296631 O\n0.498081 0.651108 0.223318 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Si",
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],
"chemical_system": "K-O-Si",
"density": 2.4927001786099714,
"density_atomic": 0.054372397761591765,
"volume": 662.100651839013,
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"formula_full": "K16 Si4 O16",
"formula_reduced": "K4SiO4",
"formula_anonymous": "AB4C4",
"energy": -202.25099367,
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"spacegroup": 14
},
{
"id": "mp-1028380",
"created_at": "2022-09-04T14:47:07.785697Z",
"structure_string": "Cs1 Mg14 Ni1\n1.0\n6.581096 0.160123 0.000000\n-3.151877 5.459211 0.000000\n0.000000 0.000000 10.713493\nCs Mg Ni\n1 14 1\ndirect\n0.097299 0.798649 0.125000 Cs\n0.160266 0.330133 0.625000 Mg\n0.178299 0.839149 0.625000 Mg\n0.597726 0.303066 0.125000 Mg\n0.666464 0.325592 0.625000 Mg\n0.597726 0.794658 0.125000 Mg\n0.666464 0.840871 0.625000 Mg\n0.351987 0.183091 0.384123 Mg\n0.351987 0.183091 0.865877 Mg\n0.351987 0.668898 0.384123 Mg\n0.351987 0.668898 0.865877 Mg\n0.870149 0.185075 0.337689 Mg\n0.870149 0.185075 0.912311 Mg\n0.832174 0.666088 0.405224 Mg\n0.832174 0.666088 0.844776 Mg\n0.223159 0.361579 0.125000 Ni\n",
"nsites": 16,
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"elements": [
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"Mg",
"Ni"
],
"chemical_system": "Cs-Mg-Ni",
"density": 2.2627481440436905,
"density_atomic": 0.04099232443153016,
"volume": 390.3169732842288,
"volume_molar": 14.69089846334241,
"formula_full": "Cs1 Mg14 Ni1",
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"formula_anonymous": "ABC14",
"energy": -25.98869685,
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"updated_at": "2021-11-28T01:37:55.506000Z",
"spacegroup": 38
},
{
"id": "mp-1176026",
"created_at": "2022-09-04T14:47:05.412025Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.740557 0.000000 0.000000\n-2.842600 5.087256 0.000000\n-1.443305 -1.010321 9.615546\nLi Mn Co O\n9 2 5 16\ndirect\n0.756092 0.867928 0.269309 Li\n0.757166 0.629697 0.730312 Li\n0.762240 0.386123 0.262427 Li\n0.253076 0.380397 0.265328 Li\n0.241623 0.112262 0.731823 Li\n0.245655 0.865660 0.266499 Li\n0.744637 0.123168 0.736453 Li\n0.241434 0.626834 0.736942 Li\n0.000055 0.749680 0.499411 Li\n0.000812 0.001175 0.000900 Mn\n0.499285 0.499652 0.999697 Mn\n0.999716 0.500037 0.999178 Co\n0.999985 0.251124 0.500839 Co\n0.498422 0.249026 0.498782 Co\n0.499710 0.000811 0.000223 Co\n0.500292 0.750123 0.500738 Co\n0.870409 0.192871 0.105049 O\n0.853281 0.931959 0.613967 O\n0.855567 0.657604 0.116494 O\n0.369809 0.689436 0.104853 O\n0.383393 0.457717 0.615313 O\n0.374408 0.192952 0.106830 O\n0.862049 0.418033 0.615496 O\n0.386006 0.931877 0.613689 O\n0.612897 0.568568 0.387404 O\n0.627680 0.309566 0.893899 O\n0.617172 0.042109 0.384409 O\n0.135416 0.081154 0.382597 O\n0.128925 0.810489 0.893906 O\n0.149187 0.569674 0.388105 O\n0.627335 0.809285 0.894563 O\n0.146268 0.343012 0.884562 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.275399466256109,
"density_atomic": 0.11395631636755608,
"volume": 280.8093576558478,
"volume_molar": 5.284604620402185,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -205.83284281,
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"updated_at": "2021-11-28T01:37:55.503000Z",
"spacegroup": 1
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{
"id": "mp-772411",
"created_at": "2022-09-04T14:47:07.806296Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.777434 0.000000 0.000000\n0.014372 8.869193 0.000000\n0.008618 0.156218 10.230653\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.750579 0.084059 0.879450 Na\n0.744006 0.082257 0.378345 Na\n0.000579 0.256527 0.623457 Na\n0.499333 0.256029 0.623617 Na\n0.999864 0.255147 0.125948 Na\n0.498188 0.745141 0.874831 Na\n0.498276 0.744245 0.377130 Na\n0.000740 0.744693 0.376623 Na\n0.523193 0.273643 0.116058 Li\n0.020585 0.728776 0.884111 Li\n0.242382 0.909638 0.627049 Li\n0.254266 0.911811 0.124641 Li\n0.254450 0.359616 0.889732 Mn\n0.250922 0.362148 0.387226 Mn\n0.751289 0.641895 0.612794 Mn\n0.754100 0.643567 0.110137 Mn\n0.756893 0.413662 0.854260 P\n0.745442 0.408673 0.350300 P\n0.245655 0.597405 0.650384 P\n0.255783 0.592264 0.145981 P\n0.241070 0.044556 0.868151 C\n0.250997 0.052008 0.363951 C\n0.751053 0.941670 0.634096 C\n0.741343 0.947220 0.131117 C\n0.751240 0.086327 0.644809 O\n0.723496 0.092505 0.140175 O\n0.247294 0.085898 0.989069 O\n0.249605 0.089425 0.486879 O\n0.256041 0.145915 0.773990 O\n0.253308 0.155668 0.272217 O\n0.938843 0.316785 0.895352 O\n0.571459 0.326609 0.905335 O\n0.933340 0.316483 0.387796 O\n0.565248 0.316564 0.400230 O\n0.748478 0.425757 0.701869 O\n0.249448 0.437690 0.589622 O\n0.733238 0.423694 0.197433 O\n0.267420 0.429979 0.090023 O\n0.768080 0.576417 0.907896 O\n0.233005 0.577386 0.802564 O\n0.749416 0.569155 0.408413 O\n0.247768 0.575855 0.297936 O\n0.431787 0.692410 0.614623 O\n0.067751 0.693559 0.601994 O\n0.435779 0.691968 0.106571 O\n0.071646 0.682033 0.096393 O\n0.753044 0.854531 0.737922 O\n0.753570 0.862342 0.236687 O\n0.748595 0.880080 0.519225 O\n0.748631 0.882940 0.018455 O\n0.221411 0.903644 0.836997 O\n0.250071 0.911733 0.330133 O\n",
"nsites": 52,
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"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.838872465497548,
"density_atomic": 0.08455719862609062,
"volume": 614.9683391232298,
"volume_molar": 7.121972886814432,
"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
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