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{
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{
"id": "mp-1218574",
"created_at": "2022-09-04T14:41:16.313003Z",
"structure_string": "Sr4 Hf3 Ti1 O12\n1.0\n5.732406 -0.000856 -0.001026\n-0.001369 8.233356 0.002648\n-0.001047 0.001925 5.737582\nSr Hf Ti O\n4 3 1 12\ndirect\n0.493513 0.243024 0.504075 Sr\n0.992146 0.243087 0.996843 Sr\n0.506487 0.756976 0.495925 Sr\n0.007854 0.756913 0.003157 Sr\n0.000000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.500000 0.000000 0.000000 Ti\n0.720155 0.013634 0.267548 O\n0.193433 0.489660 0.193167 O\n0.306974 0.512328 0.693544 O\n0.767717 0.990178 0.779840 O\n0.279845 0.986366 0.732452 O\n0.806567 0.510340 0.806833 O\n0.693026 0.487672 0.306456 O\n0.232283 0.009822 0.220160 O\n0.004162 0.249273 0.527057 O\n0.498503 0.243529 0.975802 O\n0.995838 0.750727 0.472943 O\n0.501497 0.756471 0.024198 O\n",
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"formula_full": "Sr4 Hf3 Ti1 O12",
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{
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"created_at": "2022-09-04T14:39:36.616565Z",
"structure_string": "Hg8 P16 O48\n1.0\n7.311529 0.000000 0.000000\n0.000000 9.989835 0.000000\n0.000000 0.000000 14.002874\nHg P O\n8 16 48\ndirect\n0.541082 0.995926 0.293882 Hg\n0.041082 0.504074 0.706118 Hg\n0.458918 0.495926 0.206118 Hg\n0.958918 0.004074 0.793882 Hg\n0.458918 0.004074 0.706118 Hg\n0.958918 0.495926 0.293882 Hg\n0.541082 0.504074 0.793882 Hg\n0.041082 0.995926 0.206118 Hg\n0.074941 0.297879 0.097780 P\n0.574941 0.202121 0.902220 P\n0.925059 0.797879 0.402220 P\n0.425059 0.702121 0.597780 P\n0.925059 0.702121 0.902220 P\n0.425059 0.797879 0.097780 P\n0.074941 0.202121 0.597780 P\n0.574941 0.297879 0.402220 P\n0.680989 0.214636 0.103263 P\n0.180989 0.285364 0.896737 P\n0.319011 0.714636 0.396737 P\n0.819011 0.785364 0.603263 P\n0.319011 0.785364 0.896737 P\n0.819011 0.714636 0.103263 P\n0.680989 0.285364 0.603263 P\n0.180989 0.214636 0.396737 P\n0.651386 0.141582 0.000908 O\n0.151386 0.358418 0.999092 O\n0.348614 0.641582 0.499092 O\n0.848614 0.858418 0.500908 O\n0.348614 0.858418 0.999092 O\n0.848614 0.641582 0.000908 O\n0.651386 0.358418 0.500908 O\n0.151386 0.141582 0.499092 O\n0.856038 0.310406 0.085946 O\n0.356038 0.189594 0.914054 O\n0.143962 0.810406 0.414054 O\n0.643962 0.689594 0.585946 O\n0.143962 0.689594 0.914054 O\n0.643962 0.810406 0.085946 O\n0.856038 0.189594 0.585946 O\n0.356038 0.310406 0.414054 O\n0.133808 0.153947 0.105025 O\n0.130605 0.397386 0.174273 O\n0.633808 0.346053 0.894975 O\n0.366192 0.846053 0.605025 O\n0.866192 0.846053 0.894975 O\n0.366192 0.653947 0.105025 O\n0.133808 0.346053 0.605025 O\n0.633808 0.153947 0.394975 O\n0.019015 0.302132 0.377516 O\n0.519015 0.197868 0.622484 O\n0.980985 0.802132 0.122484 O\n0.480985 0.697868 0.877516 O\n0.980985 0.697868 0.622484 O\n0.480985 0.802132 0.377516 O\n0.019015 0.197868 0.877516 O\n0.519015 0.302132 0.122484 O\n0.230867 0.105241 0.326804 O\n0.730868 0.394759 0.673196 O\n0.769132 0.605241 0.173196 O\n0.269132 0.894759 0.826804 O\n0.769132 0.894759 0.673196 O\n0.269132 0.605241 0.326804 O\n0.230867 0.394759 0.826804 O\n0.730868 0.105241 0.173196 O\n0.630605 0.397386 0.325727 O\n0.130605 0.102614 0.674273 O\n0.369395 0.897386 0.174273 O\n0.869395 0.602614 0.825727 O\n0.369395 0.602614 0.674273 O\n0.869395 0.897386 0.325727 O\n0.630605 0.102614 0.825727 O\n0.866192 0.653947 0.394975 O\n",
"nsites": 72,
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"elements": [
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"P",
"O"
],
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"density": 4.656779085263604,
"density_atomic": 0.07039613142558727,
"volume": 1022.7834760509263,
"volume_molar": 8.554647305251066,
"formula_full": "Hg8 P16 O48",
"formula_reduced": "Hg(PO3)2",
"formula_anonymous": "AB2C6",
"energy": -484.92697199,
"energy_per_atom": -6.7350968331944445,
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"updated_at": "2021-11-28T01:34:33.380000Z",
"spacegroup": 61
},
{
"id": "mp-767709",
"created_at": "2022-09-04T14:46:57.421510Z",
"structure_string": "Li4 Mn6 Si6 O20\n1.0\n2.456842 8.054337 0.000000\n-2.456842 8.054337 0.000000\n0.000000 0.605255 10.595816\nLi Mn Si O\n4 6 6 20\ndirect\n0.250492 0.864803 0.024866 Li\n0.864803 0.250492 0.524866 Li\n0.135197 0.749508 0.475134 Li\n0.749508 0.135197 0.975134 Li\n0.374533 0.929435 0.292651 Mn\n0.929435 0.374533 0.792651 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.070565 0.625467 0.207349 Mn\n0.625467 0.070565 0.707349 Mn\n0.835527 0.470924 0.099048 Si\n0.470924 0.835527 0.599048 Si\n0.529076 0.164473 0.400952 Si\n0.164473 0.529076 0.900952 Si\n0.798903 0.201097 0.250000 Si\n0.201097 0.798903 0.750000 Si\n0.020305 0.062693 0.359295 O\n0.643205 0.493420 0.183844 O\n0.062693 0.020305 0.859295 O\n0.493420 0.643205 0.683844 O\n0.167032 0.138960 0.102757 O\n0.606268 0.687854 0.460240 O\n0.138960 0.167032 0.602757 O\n0.687854 0.606268 0.960240 O\n0.760910 0.700710 0.165349 O\n0.700710 0.760910 0.665349 O\n0.299290 0.239090 0.334651 O\n0.239090 0.299290 0.834651 O\n0.312146 0.393732 0.039760 O\n0.861040 0.832968 0.397243 O\n0.393732 0.312146 0.539760 O\n0.832968 0.861040 0.897243 O\n0.506581 0.356795 0.316156 O\n0.937307 0.979695 0.140705 O\n0.356795 0.506580 0.816156 O\n0.979695 0.937307 0.640705 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.3496022435662303,
"density_atomic": 0.08584817603272678,
"volume": 419.3449606462948,
"volume_molar": 7.014873277801798,
"formula_full": "Li4 Mn6 Si6 O20",
"formula_reduced": "Li2Mn3Si3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -292.52347767,
"energy_per_atom": -8.1256521575,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:48.328000Z",
"spacegroup": 15
},
{
"id": "mp-754415",
"created_at": "2022-09-04T14:45:58.363276Z",
"structure_string": "Tb6 Nb2 O14\n1.0\n3.773793 -5.310074 0.000000\n3.773793 5.310074 0.000000\n0.000000 0.000000 7.554363\nTb Nb O\n6 2 14\ndirect\n0.464239 0.999701 0.254106 Tb\n0.000299 0.535761 0.245894 Tb\n0.474217 0.474217 0.000000 Tb\n0.525783 0.525783 0.500000 Tb\n0.535761 0.000299 0.754106 Tb\n0.999701 0.464239 0.745894 Tb\n0.003400 0.003400 0.500000 Nb\n0.996600 0.996600 0.000000 Nb\n0.929833 0.070167 0.750000 O\n0.637766 0.362234 0.750000 O\n0.314897 0.061229 0.538334 O\n0.938771 0.685103 0.961666 O\n0.629441 0.370559 0.250000 O\n0.918607 0.672584 0.527904 O\n0.327416 0.081393 0.972096 O\n0.081393 0.327416 0.027904 O\n0.672584 0.918607 0.472096 O\n0.370559 0.629441 0.750000 O\n0.685103 0.938771 0.038334 O\n0.061229 0.314897 0.461666 O\n0.362234 0.637766 0.250000 O\n0.070167 0.929833 0.250000 O\n",
"nsites": 22,
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"elements": [
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"Nb",
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],
"chemical_system": "Nb-O-Tb",
"density": 7.477424292842212,
"density_atomic": 0.07266347906141987,
"volume": 302.76557473120954,
"volume_molar": 8.287713219607468,
"formula_full": "Tb6 Nb2 O14",
"formula_reduced": "Tb3NbO7",
"formula_anonymous": "AB3C7",
"energy": -199.63794272,
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"updated_at": "2021-11-28T01:37:13.215000Z",
"spacegroup": 20
},
{
"id": "mp-1028843",
"created_at": "2022-09-04T14:39:20.564281Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n1.747734 -3.027164 0.000000\n1.747734 3.027164 0.000000\n0.000000 0.000000 39.662101\nTe Mo W Se\n6 2 2 2\ndirect\n0.000000 0.000000 0.328015 Te\n0.000000 0.000000 0.704017 Te\n0.333333 0.666667 0.423430 Te\n0.333333 0.666667 0.515887 Te\n0.000000 0.000000 0.235545 Te\n0.000000 0.000000 0.611077 Te\n0.000000 0.000000 0.469661 Mo\n0.333333 0.666667 0.281772 Mo\n0.000000 0.000000 0.093932 W\n0.333333 0.666667 0.657566 W\n0.333333 0.666667 0.052984 Se\n0.333333 0.666667 0.134861 Se\n",
"nsites": 12,
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"elements": [
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"W",
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],
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"density": 5.868088823241775,
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"volume": 419.678766473174,
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"formula_full": "Te6 Mo2 W2 Se2",
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"energy": -80.23304927,
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"updated_at": "2021-11-28T01:34:39.263000Z",
"spacegroup": 156
},
{
"id": "mp-560239",
"created_at": "2022-09-04T14:42:42.204129Z",
"structure_string": "K12 Ti12 P20 O80\n1.0\n6.367798 0.000000 0.000000\n0.000000 14.877594 0.000000\n0.000000 0.000000 18.342340\nK Ti P O\n12 12 20 80\ndirect\n0.342697 0.747266 0.178056 K\n0.621429 0.519989 0.847200 K\n0.657303 0.247266 0.821944 K\n0.362173 0.468722 0.145768 K\n0.637827 0.468722 0.645768 K\n0.378571 0.519989 0.347200 K\n0.637827 0.968722 0.854232 K\n0.621429 0.019989 0.652800 K\n0.378571 0.019989 0.152800 K\n0.657303 0.747266 0.678056 K\n0.362173 0.968722 0.354232 K\n0.342697 0.247266 0.321944 K\n0.753980 0.854996 0.053147 Ti\n0.750402 0.250174 0.148474 Ti\n0.248931 0.116983 0.957538 Ti\n0.246020 0.354996 0.946853 Ti\n0.249598 0.750174 0.851526 Ti\n0.249598 0.250174 0.648474 Ti\n0.751069 0.116983 0.457538 Ti\n0.248931 0.616983 0.542462 Ti\n0.753980 0.354996 0.446853 Ti\n0.751069 0.616983 0.042462 Ti\n0.750402 0.750174 0.351526 Ti\n0.246020 0.854996 0.553147 Ti\n0.135854 0.098074 0.779911 P\n0.253365 0.089255 0.512592 P\n0.254741 0.884549 0.005752 P\n0.254741 0.384549 0.494248 P\n0.866347 0.407847 0.272249 P\n0.866347 0.907847 0.227751 P\n0.864146 0.598074 0.220089 P\n0.747576 0.245215 0.604060 P\n0.746635 0.089255 0.012592 P\n0.133653 0.907847 0.727751 P\n0.745259 0.384549 0.994248 P\n0.133653 0.407847 0.772249 P\n0.747576 0.745215 0.895940 P\n0.745259 0.884549 0.505752 P\n0.864146 0.098074 0.279911 P\n0.135854 0.598074 0.720089 P\n0.252424 0.745215 0.395940 P\n0.253365 0.589255 0.987408 P\n0.746635 0.589255 0.487408 P\n0.252424 0.245215 0.104060 P\n0.248729 0.676370 0.759733 O\n0.262324 0.984572 0.986904 O\n0.053032 0.112453 0.468932 O\n0.248561 0.079759 0.853464 O\n0.250747 0.734009 0.570114 O\n0.248561 0.579759 0.646536 O\n0.944032 0.861353 0.550131 O\n0.736835 0.326625 0.064185 O\n0.049375 0.746840 0.349716 O\n0.248729 0.176370 0.740267 O\n0.751271 0.676370 0.259733 O\n0.946968 0.112453 0.968932 O\n0.898054 0.401986 0.772849 O\n0.749911 0.877828 0.158159 O\n0.562736 0.113182 0.960283 O\n0.246567 0.362751 0.707118 O\n0.736593 0.155323 0.562548 O\n0.736835 0.826625 0.435815 O\n0.440068 0.860014 0.056772 O\n0.562777 0.251003 0.658944 O\n0.900333 0.102533 0.783871 O\n0.751271 0.176370 0.240267 O\n0.950625 0.746840 0.849716 O\n0.753433 0.362751 0.207118 O\n0.946968 0.612453 0.531068 O\n0.739095 0.988748 0.031010 O\n0.751439 0.579759 0.146536 O\n0.950625 0.246840 0.650284 O\n0.739095 0.488748 0.468990 O\n0.101946 0.401986 0.272849 O\n0.263165 0.826625 0.935815 O\n0.266411 0.143548 0.584941 O\n0.256136 0.828880 0.445934 O\n0.733589 0.643548 0.415059 O\n0.263407 0.655323 0.437452 O\n0.440068 0.360014 0.443228 O\n0.246567 0.862751 0.792882 O\n0.211165 0.512552 0.769513 O\n0.055968 0.361353 0.449869 O\n0.055968 0.861353 0.050131 O\n0.788835 0.512552 0.269513 O\n0.437223 0.251003 0.158944 O\n0.944032 0.361353 0.949869 O\n0.743864 0.328880 0.554066 O\n0.562777 0.751003 0.841056 O\n0.898054 0.901986 0.727151 O\n0.101946 0.901986 0.227151 O\n0.250747 0.234009 0.929886 O\n0.099667 0.102533 0.283871 O\n0.049375 0.246840 0.150284 O\n0.437264 0.113182 0.460283 O\n0.262324 0.484572 0.513096 O\n0.263407 0.155323 0.062548 O\n0.250089 0.877828 0.658159 O\n0.737676 0.484572 0.013096 O\n0.260905 0.988748 0.531010 O\n0.250089 0.377828 0.841841 O\n0.260905 0.488748 0.968990 O\n0.559932 0.860014 0.556772 O\n0.266411 0.643548 0.915059 O\n0.437264 0.613182 0.039717 O\n0.559932 0.360014 0.943228 O\n0.562736 0.613182 0.539717 O\n0.753433 0.862751 0.292882 O\n0.743864 0.828880 0.945934 O\n0.099667 0.602533 0.216129 O\n0.737676 0.984572 0.486904 O\n0.900333 0.602533 0.716129 O\n0.749911 0.377828 0.341841 O\n0.751439 0.079759 0.353464 O\n0.736593 0.655323 0.937452 O\n0.437223 0.751003 0.341056 O\n0.749253 0.734009 0.070114 O\n0.788835 0.012552 0.230487 O\n0.263165 0.326625 0.564185 O\n0.256136 0.328880 0.054066 O\n0.211165 0.012552 0.730487 O\n0.053032 0.612453 0.031068 O\n0.749253 0.234009 0.429886 O\n0.733589 0.143548 0.084941 O\n",
"nsites": 124,
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"volume": 1737.7076800335042,
"volume_molar": 8.439290523302262,
"formula_full": "K12 Ti12 P20 O80",
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"updated_at": "2021-11-28T01:35:55.800000Z",
"spacegroup": 29
},
{
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