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{
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{
"id": "mp-1198396",
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"structure_string": "Sr2 U4 As4 O40\n1.0\n7.168287 0.000000 0.000000\n0.000000 7.309218 0.000000\n0.000000 1.897831 16.063906\nSr U As O\n2 4 4 40\ndirect\n0.212933 0.000000 0.250000 Sr\n0.787067 0.000000 0.750000 Sr\n0.251023 0.725266 0.062290 U\n0.251023 0.274734 0.437710 U\n0.748977 0.274734 0.937710 U\n0.748977 0.725266 0.562290 U\n0.245422 0.239405 0.006569 As\n0.245422 0.760595 0.493431 As\n0.754578 0.760595 0.993431 As\n0.754578 0.239405 0.506569 As\n0.248157 0.742114 0.949919 O\n0.248157 0.257886 0.550081 O\n0.751843 0.257886 0.050081 O\n0.751843 0.742114 0.449919 O\n0.255164 0.718014 0.178000 O\n0.255164 0.281986 0.322000 O\n0.744836 0.281986 0.822000 O\n0.744836 0.718014 0.678000 O\n0.263932 0.039814 0.075018 O\n0.263932 0.960186 0.424982 O\n0.736068 0.960186 0.924982 O\n0.736068 0.039814 0.575018 O\n0.223059 0.413524 0.069273 O\n0.223059 0.586476 0.430727 O\n0.776941 0.586476 0.930727 O\n0.776941 0.413524 0.569273 O\n0.058187 0.229151 0.941293 O\n0.058187 0.770849 0.558707 O\n0.941813 0.770849 0.058707 O\n0.941813 0.229151 0.441293 O\n0.435515 0.274865 0.942395 O\n0.435515 0.725135 0.557605 O\n0.564485 0.725135 0.057605 O\n0.564485 0.274865 0.442395 O\n0.573510 0.907416 0.307557 O\n0.573510 0.092584 0.192443 O\n0.426490 0.092584 0.692443 O\n0.426490 0.907416 0.807557 O\n0.743478 0.076671 0.201143 O\n0.743478 0.923329 0.298857 O\n0.256522 0.923329 0.798857 O\n0.256522 0.076671 0.701143 O\n0.046019 0.320037 0.198647 O\n0.046019 0.679963 0.301353 O\n0.953981 0.679963 0.801353 O\n0.953981 0.320037 0.698647 O\n0.731723 0.438799 0.227678 O\n0.731723 0.561201 0.272322 O\n0.268277 0.561201 0.772322 O\n0.268277 0.438799 0.727678 O\n",
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"elements": [
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"U",
"As",
"O"
],
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"density": 4.078081587553954,
"density_atomic": 0.059406306293052887,
"volume": 841.6614854549056,
"volume_molar": 10.13720787536027,
"formula_full": "Sr2 U4 As4 O40",
"formula_reduced": "SrU2(AsO10)2",
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"energy": -338.85328304,
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"updated_at": "2021-11-28T01:38:03.676000Z",
"spacegroup": 13
},
{
"id": "mp-698050",
"created_at": "2022-09-04T14:47:22.821841Z",
"structure_string": "La10 Co2 Re6 O32\n1.0\n-3.983118 4.030940 0.334905\n0.008535 0.028772 20.507272\n3.991878 4.039354 -0.358464\nLa Co Re O\n10 2 6 32\ndirect\n0.000122 0.249802 0.000020 La\n0.999959 0.750180 0.999860 La\n0.486644 0.098311 0.028359 La\n0.487114 0.598940 0.026695 La\n0.512992 0.401301 0.973468 La\n0.513280 0.901461 0.971543 La\n0.965269 0.102174 0.506911 La\n0.965757 0.602608 0.506886 La\n0.034232 0.397631 0.493123 La\n0.034756 0.897603 0.493119 La\n0.499989 0.500038 0.500027 Co\n0.499971 0.999963 0.499979 Co\n0.999967 0.999969 0.000061 Re\n0.000024 0.500021 0.999932 Re\n0.556591 0.302872 0.444032 Re\n0.556081 0.802765 0.443889 Re\n0.443822 0.197224 0.556191 Re\n0.443611 0.697102 0.555717 Re\n0.688686 0.217499 0.304106 O\n0.688464 0.717170 0.303931 O\n0.311491 0.282729 0.696021 O\n0.311401 0.782578 0.695730 O\n0.776500 0.337771 0.218519 O\n0.775746 0.837876 0.218724 O\n0.224252 0.162082 0.781316 O\n0.223691 0.662216 0.781347 O\n0.455382 0.400840 0.548000 O\n0.454243 0.900445 0.548980 O\n0.545768 0.099475 0.451004 O\n0.544641 0.599264 0.451921 O\n0.070147 0.407743 0.920160 O\n0.069548 0.907647 0.919951 O\n0.930539 0.092319 0.080013 O\n0.930028 0.592257 0.079913 O\n0.297252 0.318379 0.230992 O\n0.297213 0.818195 0.230432 O\n0.702860 0.181767 0.769147 O\n0.702631 0.681680 0.769769 O\n0.777805 0.317095 0.694600 O\n0.778319 0.816849 0.693730 O\n0.222044 0.183108 0.306232 O\n0.221367 0.683009 0.305633 O\n0.695439 0.000263 0.810129 O\n0.696072 0.500926 0.810809 O\n0.303820 0.499184 0.189214 O\n0.304548 0.999675 0.189891 O\n0.178934 0.018159 0.713875 O\n0.179184 0.518477 0.714157 O\n0.820630 0.481553 0.285648 O\n0.821168 0.981806 0.286293 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
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"Co",
"Re",
"O"
],
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"density": 7.89097038722784,
"density_atomic": 0.07576268195605632,
"volume": 659.9555177970188,
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"formula_full": "La10 Co2 Re6 O32",
"formula_reduced": "La5CoRe3O16",
"formula_anonymous": "AB3C5D16",
"energy": -444.09351578,
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"energy_uncorrected": -418.83351578,
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"updated_at": "2021-11-28T01:37:56.414000Z",
"spacegroup": 2
},
{
"id": "mp-1233828",
"created_at": "2022-09-04T14:47:19.265869Z",
"structure_string": "Mg1 Ag6 Mo10 O33\n1.0\n7.596700 -0.002519 -1.541348\n2.063355 -8.605901 -1.784204\n-0.198351 -1.068573 -11.355528\nMg Ag Mo O\n1 6 10 33\ndirect\n0.385473 0.611149 0.338657 Mg\n0.344945 0.014912 0.249350 Ag\n0.666153 0.993779 0.746798 Ag\n0.250240 0.369342 0.185556 Ag\n0.766385 0.597935 0.830168 Ag\n0.693442 0.428239 0.182021 Ag\n0.435654 0.464341 0.741410 Ag\n0.447166 0.217165 0.478367 Mo\n0.545808 0.792536 0.528944 Mo\n0.943828 0.232822 0.463672 Mo\n0.048080 0.779619 0.548699 Mo\n0.844007 0.815618 0.058978 Mo\n0.126397 0.192636 0.949997 Mo\n0.704536 0.188644 0.987442 Mo\n0.304505 0.787484 0.020830 Mo\n0.811893 0.004438 0.323878 Mo\n0.193358 0.993503 0.686780 Mo\n0.956564 0.023815 0.999849 O\n0.102281 0.697194 0.057979 O\n0.882488 0.325573 0.940200 O\n0.637799 0.989804 0.077980 O\n0.323620 0.995091 0.947442 O\n0.517579 0.319764 0.045929 O\n0.494690 0.656174 0.973934 O\n0.751998 0.656759 0.150821 O\n0.242250 0.336473 0.862076 O\n0.161856 0.185930 0.100953 O\n0.815607 0.811721 0.909625 O\n0.336257 0.773125 0.177812 O\n0.656971 0.196919 0.840304 O\n0.783818 0.168753 0.192449 O\n0.225906 0.832745 0.817535 O\n0.878112 0.850326 0.246433 O\n0.122638 0.151300 0.760742 O\n0.423336 0.389656 0.327126 O\n0.578142 0.656504 0.679946 O\n0.981582 0.356842 0.315606 O\n0.013795 0.651138 0.692439 O\n0.030134 0.000289 0.379906 O\n0.971657 0.996842 0.627254 O\n0.545037 0.015758 0.381257 O\n0.454286 0.995127 0.625524 O\n0.162407 0.653619 0.451399 O\n0.845755 0.358987 0.557005 O\n0.544178 0.693014 0.412712 O\n0.430671 0.325292 0.584853 O\n0.726849 0.173552 0.444650 O\n0.270899 0.831603 0.565586 O\n0.805719 0.827085 0.502872 O\n0.196580 0.173754 0.500473 O\n",
"nsites": 50,
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"elements": [
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"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mg-Mo-O",
"density": 4.884962832658881,
"density_atomic": 0.06813194243267831,
"volume": 733.870167424118,
"volume_molar": 8.83893889558561,
"formula_full": "Mg1 Ag6 Mo10 O33",
"formula_reduced": "MgAg6Mo10O33",
"formula_anonymous": "AB6C10D33",
"energy": -374.26967287,
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"spacegroup": 1
},
{
"id": "mp-23787",
"created_at": "2022-09-04T14:47:16.648160Z",
"structure_string": "Na4 Zn2 H16 S4 O24\n1.0\n8.372351 0.000000 0.000000\n0.000000 5.574865 0.000000\n0.000000 1.824288 11.021439\nNa Zn H S O\n4 2 16 4 24\ndirect\n0.927354 0.881066 0.361860 Na\n0.072646 0.118934 0.638140 Na\n0.572646 0.881066 0.861860 Na\n0.427354 0.118934 0.138140 Na\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.272568 0.755131 0.012229 H\n0.772568 0.244869 0.487771 H\n0.727432 0.244869 0.987771 H\n0.227432 0.755131 0.512229 H\n0.195474 0.671469 0.138696 H\n0.695474 0.328531 0.361304 H\n0.804526 0.328531 0.861304 H\n0.304526 0.671469 0.638696 H\n0.863937 0.228866 0.154709 H\n0.363937 0.771134 0.345291 H\n0.053467 0.236769 0.182045 H\n0.553467 0.763231 0.317955 H\n0.946533 0.763231 0.817955 H\n0.446533 0.236769 0.682045 H\n0.136063 0.771134 0.845291 H\n0.636063 0.228866 0.654709 H\n0.211865 0.377909 0.363736 S\n0.711865 0.622091 0.136264 S\n0.788135 0.622091 0.636264 S\n0.288135 0.377909 0.863736 S\n0.915201 0.782698 0.577498 O\n0.084799 0.217302 0.422502 O\n0.130194 0.317175 0.922009 O\n0.584799 0.782698 0.077498 O\n0.869806 0.682825 0.077991 O\n0.369806 0.317175 0.422009 O\n0.323307 0.639868 0.872983 O\n0.823307 0.360132 0.627017 O\n0.676693 0.360132 0.127017 O\n0.176693 0.639868 0.372983 O\n0.036380 0.870765 0.836159 O\n0.536380 0.129235 0.663841 O\n0.963620 0.129235 0.163841 O\n0.463620 0.870765 0.336159 O\n0.285495 0.819283 0.577817 O\n0.785495 0.180717 0.922183 O\n0.714505 0.180717 0.422183 O\n0.214505 0.819283 0.077817 O\n0.220835 0.360469 0.230460 O\n0.720835 0.639531 0.269540 O\n0.779165 0.639531 0.769540 O\n0.279165 0.360469 0.730460 O\n0.630194 0.682825 0.577991 O\n0.415201 0.217302 0.922502 O\n",
"nsites": 50,
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"elements": [
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],
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"density": 2.4246860947363964,
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"volume": 514.4226515964338,
"volume_molar": 6.1958512360923255,
"formula_full": "Na4 Zn2 H16 S4 O24",
"formula_reduced": "Na2ZnH8(SO6)2",
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"energy": -281.92161817,
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"updated_at": "2021-11-28T01:38:00.667000Z",
"spacegroup": 14
},
{
"id": "mp-706341",
"created_at": "2022-09-04T14:47:19.329589Z",
"structure_string": "Sr3 La7 Mn7 Fe3 O30\n1.0\n5.540728 0.000000 0.000000\n-0.106590 7.875248 0.000000\n-2.735921 -3.916174 13.973293\nSr La Mn Fe O\n3 7 7 3 30\ndirect\n0.497059 0.748196 0.996961 Sr\n0.898399 0.149040 0.798954 Sr\n0.300138 0.551826 0.602909 Sr\n0.496461 0.248029 0.996150 La\n0.703099 0.948949 0.402291 La\n0.898089 0.649408 0.800030 La\n0.096612 0.349555 0.198984 La\n0.301494 0.051072 0.603964 La\n0.697752 0.450019 0.401847 La\n0.097888 0.847144 0.195930 La\n0.998982 0.998700 0.999073 Mn\n0.397686 0.400614 0.799426 Mn\n0.800177 0.800206 0.601307 Mn\n0.997129 0.499633 0.998724 Mn\n0.198897 0.199488 0.400131 Mn\n0.398953 0.899621 0.800071 Mn\n0.798925 0.300658 0.600578 Mn\n0.599591 0.598573 0.198328 Fe\n0.200877 0.697733 0.401016 Fe\n0.597124 0.097774 0.198314 Fe\n0.231048 0.426314 0.913493 O\n0.986995 0.737905 0.976440 O\n0.637085 0.824549 0.708969 O\n0.720363 0.421254 0.892672 O\n0.680869 0.987509 0.914535 O\n0.408927 0.658947 0.816951 O\n0.387836 0.138093 0.777846 O\n0.032540 0.214939 0.506092 O\n0.113864 0.822798 0.688160 O\n0.077369 0.384870 0.710823 O\n0.169500 0.970840 0.893693 O\n0.809360 0.057086 0.615443 O\n0.785057 0.537547 0.574598 O\n0.435729 0.623884 0.312066 O\n0.517314 0.209666 0.484163 O\n0.481359 0.790355 0.509377 O\n0.568605 0.364620 0.690413 O\n0.212737 0.453166 0.419823 O\n0.181488 0.940439 0.373288 O\n0.841688 0.030009 0.113759 O\n0.922871 0.612873 0.289808 O\n0.878475 0.187354 0.313461 O\n0.965343 0.771989 0.488819 O\n0.610418 0.862529 0.225203 O\n0.588725 0.335365 0.174980 O\n0.311518 0.020508 0.091958 O\n0.270668 0.580641 0.112267 O\n0.363893 0.176274 0.290713 O\n0.012601 0.261728 0.024592 O\n0.778745 0.568678 0.091028 O\n",
"nsites": 50,
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"elements": [
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"La",
"Mn",
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"O"
],
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"density": 6.174826033197563,
"density_atomic": 0.08200496901503933,
"volume": 609.7191499557817,
"volume_molar": 7.343629090202531,
"formula_full": "Sr3 La7 Mn7 Fe3 O30",
"formula_reduced": "Sr3La7Mn7(FeO10)3",
"formula_anonymous": "A3B3C7D7E30",
"energy": -418.15404416,
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"updated_at": "2021-11-28T01:38:01.258000Z",
"spacegroup": 1
},
{
"id": "mp-1003403",
"created_at": "2022-09-04T14:47:19.589416Z",
"structure_string": "Mn16 H2 O32\n1.0\n5.915992 0.000000 0.000000\n0.000000 9.934223 0.000000\n0.000000 9.934687 9.998586\nMn H O\n16 2 32\ndirect\n0.883438 0.179405 0.165335 Mn\n0.377656 0.181891 0.165866 Mn\n0.870559 0.482989 0.348556 Mn\n0.370774 0.481588 0.354788 Mn\n0.371893 0.515895 0.648176 Mn\n0.880220 0.513458 0.650001 Mn\n0.373421 0.817849 0.833310 Mn\n0.873949 0.817033 0.833898 Mn\n0.116562 0.179405 0.665335 Mn\n0.622344 0.181891 0.665866 Mn\n0.129441 0.482989 0.848556 Mn\n0.629226 0.481588 0.854788 Mn\n0.119780 0.513458 0.150001 Mn\n0.628107 0.515895 0.148176 Mn\n0.126051 0.817033 0.333898 Mn\n0.626579 0.817849 0.333310 Mn\n0.662343 0.793111 0.596920 H\n0.337657 0.793111 0.096920 H\n0.123594 0.712934 0.957080 O\n0.623862 0.712415 0.954548 O\n0.112885 0.374943 0.661153 O\n0.627654 0.381341 0.662249 O\n0.120726 0.615601 0.341833 O\n0.622014 0.618963 0.338190 O\n0.131140 0.285024 0.042649 O\n0.628444 0.288904 0.043379 O\n0.376138 0.712415 0.454548 O\n0.876406 0.712934 0.457080 O\n0.372346 0.381341 0.162249 O\n0.887115 0.374943 0.161153 O\n0.879274 0.615601 0.841833 O\n0.377986 0.618963 0.838190 O\n0.868860 0.285024 0.542649 O\n0.371556 0.288904 0.543379 O\n0.870549 0.048759 0.793913 O\n0.371278 0.049531 0.793756 O\n0.383220 0.365501 0.841636 O\n0.875720 0.361982 0.842720 O\n0.376875 0.949085 0.204622 O\n0.876784 0.943609 0.206951 O\n0.876053 0.636770 0.157146 O\n0.357834 0.656571 0.154118 O\n0.129451 0.048759 0.293913 O\n0.628722 0.049531 0.293756 O\n0.124280 0.361982 0.342720 O\n0.616780 0.365501 0.341636 O\n0.123216 0.943609 0.706951 O\n0.623125 0.949085 0.704622 O\n0.123947 0.636770 0.657146 O\n0.642166 0.656571 0.654118 O\n",
"nsites": 50,
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"elements": [
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"H",
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],
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"volume": 587.6247360538749,
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"formula_full": "Mn16 H2 O32",
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"formula_anonymous": "AB8C16",
"energy": -400.83459299,
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"spacegroup": 7
},
{
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