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{
"id": "mp-1214600",
"created_at": "2022-09-04T14:47:05.788326Z",
"structure_string": "Ba2 Nd1 Co1 Cu2 O7\n1.0\n3.915791 0.000000 0.000000\n0.000000 3.946729 0.000000\n0.000000 0.000000 11.960478\nBa Nd Co Cu O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.183860 Ba\n0.500000 0.500000 0.816140 Ba\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.356523 Cu\n0.000000 0.000000 0.643477 Cu\n0.500000 0.000000 0.371722 O\n0.500000 0.000000 0.628278 O\n0.000000 0.000000 0.150561 O\n0.000000 0.000000 0.849439 O\n0.000000 0.500000 0.371845 O\n0.000000 0.500000 0.628155 O\n0.000000 0.500000 0.000000 O\n",
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"volume": 184.84399541826153,
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"formula_full": "Ba2 Nd1 Co1 Cu2 O7",
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"spacegroup": 47
},
{
"id": "mp-1175351",
"created_at": "2022-09-04T14:47:06.084486Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.923944 0.189122 0.249477\n-0.522959 5.823416 -1.435511\n-0.146670 0.064666 12.694787\nLi Mn O\n14 10 24\ndirect\n0.250010 0.333320 0.166671 Li\n0.750002 0.333325 0.166670 Li\n0.000007 0.833335 0.666667 Li\n0.500008 0.833333 0.666664 Li\n0.250013 0.833328 0.166663 Li\n0.750004 0.833333 0.166664 Li\n0.998434 0.519683 0.016275 Li\n0.498434 0.519687 0.016278 Li\n0.501585 0.146980 0.317055 Li\n0.001584 0.146981 0.317059 Li\n0.247579 0.670253 0.835620 Li\n0.747588 0.670252 0.835620 Li\n0.252426 0.996402 0.497720 Li\n0.752428 0.996402 0.497720 Li\n0.499952 0.333349 0.666673 Mn\n0.506071 0.997282 0.008636 Mn\n0.493930 0.669396 0.324701 Mn\n0.241981 0.503158 0.498818 Mn\n0.758028 0.163508 0.834506 Mn\n0.999939 0.333380 0.666670 Mn\n0.006065 0.997274 0.008643 Mn\n0.993932 0.669382 0.324696 Mn\n0.741964 0.503158 0.498818 Mn\n0.258025 0.163498 0.834505 Mn\n0.267544 0.217983 0.997179 O\n0.767541 0.217982 0.997179 O\n0.232470 0.448701 0.336151 O\n0.732464 0.448700 0.336150 O\n0.499758 0.079459 0.155114 O\n0.999757 0.079463 0.155124 O\n0.000253 0.587196 0.178200 O\n0.500251 0.587201 0.178203 O\n0.487168 0.404791 0.828587 O\n0.987163 0.404793 0.828583 O\n0.012829 0.261865 0.504752 O\n0.512820 0.261860 0.504756 O\n0.231436 0.574271 0.660002 O\n0.731424 0.574259 0.660002 O\n0.268549 0.092391 0.673339 O\n0.768556 0.092404 0.673339 O\n0.477261 0.735716 0.489559 O\n0.977261 0.735706 0.489556 O\n0.022742 0.930947 0.843777 O\n0.522736 0.930938 0.843774 O\n0.256519 0.885482 0.332105 O\n0.756522 0.885480 0.332105 O\n0.243493 0.781206 0.001226 O\n0.743494 0.781206 0.001226 O\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 3.8893020063110244,
"density_atomic": 0.10909351452337798,
"volume": 439.98949167334723,
"volume_molar": 5.520163857870302,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -338.74783883000003,
"energy_per_atom": -7.057246642291667,
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"updated_at": "2021-11-28T01:37:55.135000Z",
"spacegroup": 2
},
{
"id": "mp-989578",
"created_at": "2022-09-04T14:47:06.095071Z",
"structure_string": "Rb2 Na1 In1 F6\n1.0\n0.000000 4.430301 4.430301\n4.430301 0.000000 4.430301\n4.430301 4.430301 0.000000\nRb Na In F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.761709 0.238291 0.238291 F\n0.238291 0.238291 0.761709 F\n0.238291 0.761709 0.761709 F\n0.238291 0.761709 0.238291 F\n0.761709 0.238291 0.761709 F\n0.761709 0.761709 0.238291 F\n",
"nsites": 10,
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"elements": [
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"chemical_system": "F-In-Na-Rb",
"density": 4.036327179779736,
"density_atomic": 0.057500325502363996,
"volume": 173.91205897762913,
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"formula_full": "Rb2 Na1 In1 F6",
"formula_reduced": "Rb2NaInF6",
"formula_anonymous": "ABC2D6",
"energy": -47.57432484,
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"updated_at": "2021-11-28T01:37:54.505000Z",
"spacegroup": 225
},
{
"id": "mp-1233378",
"created_at": "2022-09-04T14:47:05.851143Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O10\n1.0\n-0.063661 -0.430804 6.092144\n-0.503713 6.011170 -0.430666\n-8.879033 3.515364 2.961345\nSr Ca Mn Ga O\n4 1 2 2 10\ndirect\n0.067867 0.630022 0.795838 Sr\n0.932133 0.369978 0.204162 Sr\n0.757287 0.040917 0.647784 Sr\n0.242713 0.959083 0.352216 Sr\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.630469 0.622342 0.552233 Ga\n0.369531 0.377658 0.447767 Ga\n0.208698 0.157951 0.084520 O\n0.252118 0.757553 0.951054 O\n0.747882 0.242447 0.048946 O\n0.791302 0.842049 0.915480 O\n0.646232 0.524724 0.750053 O\n0.353768 0.475276 0.249947 O\n0.178380 0.052807 0.572905 O\n0.821620 0.947193 0.427095 O\n0.311793 0.585898 0.547734 O\n0.688207 0.414102 0.452266 O\n",
"nsites": 19,
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"elements": [
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"Ga",
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],
"chemical_system": "Ca-Ga-Mn-O-Sr",
"density": 4.272856022642628,
"density_atomic": 0.06112250342610045,
"volume": 310.85114213248414,
"volume_molar": 9.852575438571506,
"formula_full": "Sr4 Ca1 Mn2 Ga2 O10",
"formula_reduced": "Sr4CaMn2(GaO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -131.37888514,
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"spacegroup": 2
},
{
"id": "mp-772087",
"created_at": "2022-09-04T14:47:06.093631Z",
"structure_string": "Er6 Sb10 O24\n1.0\n-5.425721 5.425721 5.425721\n5.425721 -5.425721 5.425721\n5.425721 5.425721 -5.425721\nEr Sb O\n6 10 24\ndirect\n0.750000 0.250000 0.500000 Er\n0.750000 0.500000 0.250000 Er\n0.500000 0.250000 0.750000 Er\n0.500000 0.750000 0.250000 Er\n0.250000 0.750000 0.500000 Er\n0.250000 0.500000 0.750000 Er\n0.516809 0.000000 0.000000 Sb\n0.283839 0.000000 0.283839 Sb\n0.283839 0.283839 0.000000 Sb\n0.716161 0.000000 0.716161 Sb\n0.716161 0.716161 0.000000 Sb\n0.000000 0.516809 0.000000 Sb\n0.000000 0.000000 0.516809 Sb\n0.483191 0.483191 0.483191 Sb\n0.000000 0.283839 0.283839 Sb\n0.000000 0.716161 0.716161 Sb\n0.481189 0.000000 0.202385 O\n0.481189 0.202385 0.000000 O\n0.702510 0.500509 0.000000 O\n0.702510 0.000000 0.500509 O\n0.797998 0.297490 0.297490 O\n0.499492 0.499492 0.202002 O\n0.499492 0.202002 0.499492 O\n0.500509 0.702510 0.000000 O\n0.500509 0.000000 0.702510 O\n0.721196 0.518811 0.518811 O\n0.797615 0.278804 0.797615 O\n0.797615 0.797615 0.278804 O\n0.202385 0.481189 0.000000 O\n0.202385 0.000000 0.481189 O\n0.518811 0.721196 0.518811 O\n0.518811 0.518811 0.721196 O\n0.000000 0.481189 0.202385 O\n0.000000 0.202385 0.481189 O\n0.297490 0.797998 0.297490 O\n0.297490 0.297490 0.797998 O\n0.202002 0.499492 0.499492 O\n0.000000 0.702510 0.500509 O\n0.000000 0.500509 0.702510 O\n0.278804 0.797615 0.797615 O\n",
"nsites": 40,
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"elements": [
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"density": 6.770920789805155,
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"volume": 638.8992301106484,
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"formula_full": "Er6 Sb10 O24",
"formula_reduced": "Er3Sb5O12",
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"energy": -294.44503744,
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"spacegroup": 217
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{
"id": "mp-769069",
"created_at": "2022-09-04T14:47:06.100610Z",
"structure_string": "Na2 Li4 Ti3 Al1 P6 O24\n1.0\n8.764117 0.000000 0.000000\n4.365230 7.618357 0.000000\n4.373982 2.506356 7.190717\nNa Li Ti Al P O\n2 4 3 1 6 24\ndirect\n0.987707 0.991124 0.001132 Na\n0.504107 0.501293 0.509339 Na\n0.746745 0.346999 0.158339 Li\n0.252160 0.657984 0.849167 Li\n0.251531 0.847526 0.241056 Li\n0.251627 0.240267 0.660341 Li\n0.930681 0.354584 0.362836 Ti\n0.565558 0.138693 0.146973 Ti\n0.054252 0.650521 0.648004 Ti\n0.449138 0.850435 0.848550 Al\n0.747154 0.460148 0.752544 P\n0.744648 0.746901 0.043202 P\n0.745725 0.041795 0.462514 P\n0.252439 0.959997 0.548065 P\n0.246113 0.240837 0.963584 P\n0.257946 0.544109 0.239827 P\n0.932452 0.702582 0.884231 O\n0.932284 0.886333 0.481521 O\n0.933284 0.485032 0.699856 O\n0.745237 0.284265 0.928239 O\n0.748063 0.435716 0.590379 O\n0.572590 0.628669 0.795722 O\n0.738284 0.907353 0.075749 O\n0.742589 0.569001 0.216519 O\n0.741658 0.230514 0.438948 O\n0.425410 0.987538 0.379778 O\n0.265782 0.929485 0.734051 O\n0.415055 0.212463 0.997134 O\n0.571783 0.799276 0.997597 O\n0.744795 0.071535 0.273251 O\n0.571606 0.001761 0.627425 O\n0.244667 0.770787 0.581136 O\n0.242349 0.403325 0.774437 O\n0.263738 0.070138 0.933332 O\n0.437654 0.377349 0.209690 O\n0.245365 0.580558 0.403619 O\n0.268298 0.728763 0.070516 O\n0.087076 0.512785 0.269267 O\n0.078249 0.127410 0.522973 O\n0.064196 0.275150 0.128156 O\n",
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"formula_full": "Na2 Li4 Ti3 Al1 P6 O24",
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"spacegroup": 1
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{
"id": "mp-1017544",
"created_at": "2022-09-04T14:47:05.977800Z",
"structure_string": "Zr1 Ru3\n1.0\n3.975697 0.000000 0.000000\n0.000000 3.975697 0.000000\n0.000000 0.000000 3.975697\nZr Ru\n1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n",
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"formula_full": "Zr1 Ru3",
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{
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"created_at": "2022-09-04T14:47:06.109220Z",
"structure_string": "Ho4 U4 Te12\n1.0\n4.275994 0.000000 0.000000\n0.000000 11.856418 0.000000\n0.000000 0.000000 12.060820\nHo U Te\n4 4 12\ndirect\n0.750000 0.496628 0.693831 Ho\n0.750000 0.003372 0.193831 Ho\n0.250000 0.503372 0.306169 Ho\n0.250000 0.996628 0.806169 Ho\n0.250000 0.188596 0.492584 U\n0.250000 0.311404 0.992584 U\n0.750000 0.811404 0.507416 U\n0.750000 0.688596 0.007416 U\n0.250000 0.300907 0.729836 Te\n0.250000 0.199093 0.229836 Te\n0.750000 0.699093 0.270164 Te\n0.750000 0.800907 0.770164 Te\n0.750000 0.053460 0.623454 Te\n0.750000 0.446540 0.123454 Te\n0.250000 0.946540 0.376546 Te\n0.250000 0.553460 0.876546 Te\n0.250000 0.622204 0.545198 Te\n0.250000 0.877796 0.045198 Te\n0.750000 0.377796 0.454802 Te\n0.750000 0.122204 0.954802 Te\n",
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"volume": 611.4591174249016,
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"formula_full": "Ho4 U4 Te12",
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{
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"created_at": "2022-09-04T14:47:06.173130Z",
"structure_string": "Te2 W2 N2 O1\n1.0\n-2.983883 3.989990 4.147199\n2.983883 -3.989990 4.147199\n2.983883 3.989990 -4.147199\nTe W N O\n2 2 2 1\ndirect\n0.328253 0.194408 0.866155 Te\n0.671747 0.537902 0.866155 Te\n0.769735 0.171883 0.941618 W\n0.230265 0.171883 0.402148 W\n0.754928 0.884576 0.639503 N\n0.245072 0.884576 0.129648 N\n0.000000 0.279772 0.279772 O\n",
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{
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"formula_full": "Na4 Ca2 Si20 H12 O40",
"formula_reduced": "Na2CaSi10(H3O10)2",
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"updated_at": "2021-11-28T01:37:52.590000Z",
"spacegroup": 53
},
{
"id": "mp-1219223",
"created_at": "2022-09-04T14:47:05.662647Z",
"structure_string": "Sn26 Pd40\n1.0\n4.482884 7.713014 0.000000\n-4.482884 7.713014 0.000000\n0.000000 0.021059 17.216583\nSn Pd\n26 40\ndirect\n0.387894 0.307262 0.255142 Sn\n0.303043 0.388536 0.922059 Sn\n0.317499 0.313141 0.586458 Sn\n0.686859 0.682501 0.413542 Sn\n0.611464 0.696957 0.077941 Sn\n0.692738 0.612106 0.744858 Sn\n0.691951 0.194540 0.745176 Sn\n0.131021 0.681805 0.412570 Sn\n0.195474 0.114350 0.077286 Sn\n0.885650 0.804526 0.922714 Sn\n0.318195 0.868979 0.587430 Sn\n0.805460 0.308049 0.254824 Sn\n0.664807 0.167559 0.081192 Sn\n0.167133 0.665020 0.748180 Sn\n0.168781 0.167048 0.416064 Sn\n0.832952 0.831219 0.583936 Sn\n0.334980 0.832867 0.251820 Sn\n0.832441 0.335193 0.918808 Sn\n0.685712 0.127091 0.418899 Sn\n0.195536 0.694687 0.082226 Sn\n0.108668 0.196077 0.746665 Sn\n0.803923 0.891332 0.253335 Sn\n0.305313 0.804464 0.917774 Sn\n0.872909 0.314288 0.581101 Sn\n0.999127 0.502834 0.167433 Sn\n0.497166 0.000873 0.832567 Sn\n0.499544 0.501817 0.167773 Pd\n0.999539 0.499941 0.832976 Pd\n0.500317 0.999586 0.499956 Pd\n0.000414 0.499683 0.500044 Pd\n0.500059 0.000461 0.167024 Pd\n0.498183 0.500456 0.832227 Pd\n0.659365 0.159557 0.909640 Pd\n0.178856 0.662029 0.575808 Pd\n0.158852 0.182000 0.243209 Pd\n0.818000 0.841148 0.756791 Pd\n0.337971 0.821144 0.424192 Pd\n0.840443 0.340635 0.090360 Pd\n0.318177 0.342951 0.086657 Pd\n0.339790 0.316212 0.751986 Pd\n0.342025 0.339357 0.419639 Pd\n0.660643 0.657975 0.580361 Pd\n0.683788 0.660210 0.248014 Pd\n0.657049 0.681823 0.913343 Pd\n0.497101 0.507708 0.334559 Pd\n0.994985 0.496734 0.002715 Pd\n0.507597 0.997302 0.666665 Pd\n0.002698 0.492403 0.333335 Pd\n0.503266 0.005015 0.997285 Pd\n0.492292 0.502899 0.665441 Pd\n0.995082 0.004918 0.000000 Pd\n0.000349 0.998106 0.664529 Pd\n0.001894 0.999651 0.335471 Pd\n0.663455 0.177308 0.582632 Pd\n0.154601 0.661368 0.249286 Pd\n0.179691 0.158613 0.914596 Pd\n0.841387 0.820309 0.085404 Pd\n0.338632 0.845399 0.750714 Pd\n0.822692 0.336545 0.417368 Pd\n0.508180 0.491820 0.000000 Pd\n0.002316 0.500949 0.664931 Pd\n0.499051 0.997684 0.335069 Pd\n0.001444 0.998556 0.500000 Pd\n0.000014 0.999803 0.167519 Pd\n0.000197 0.999986 0.832481 Pd\n0.502535 0.497465 0.500000 Pd\n",
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{
"id": "mp-1422819",
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"structure_string": "Mn1 In1 F3\n1.0\n3.043999 -3.046056 0.000000\n3.043999 3.046056 0.000000\n-0.004114 0.000000 4.306318\nMn In F\n1 1 3\ndirect\n0.511751 0.511751 0.511751 Mn\n0.007280 0.007280 0.007280 In\n0.012520 0.516833 0.516833 F\n0.516833 0.516833 0.012520 F\n0.516833 0.012520 0.516833 F\n",
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}