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{
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{
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{
"id": "mp-779742",
"created_at": "2022-09-04T14:40:59.256688Z",
"structure_string": "Cs4 Zn2 H24 Se4 O28\n1.0\n13.276622 0.000000 0.000000\n0.000000 6.593559 0.000000\n0.000000 2.519691 9.146748\nCs Zn H Se O\n4 2 24 4 28\ndirect\n0.353007 0.650443 0.134004 Cs\n0.853007 0.349557 0.365996 Cs\n0.146993 0.650443 0.634004 Cs\n0.646993 0.349557 0.865996 Cs\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.062254 0.330538 0.093734 H\n0.861755 0.691142 0.029477 H\n0.403051 0.073450 0.229369 H\n0.629321 0.095427 0.268541 H\n0.093480 0.685849 0.199181 H\n0.822367 0.000535 0.144265 H\n0.322367 0.999465 0.355735 H\n0.593480 0.314151 0.300819 H\n0.129321 0.904573 0.231459 H\n0.903051 0.926550 0.270631 H\n0.361755 0.308858 0.470523 H\n0.562254 0.669462 0.406266 H\n0.437746 0.330538 0.593734 H\n0.638245 0.691142 0.529477 H\n0.096949 0.073450 0.729369 H\n0.870679 0.095427 0.768541 H\n0.406520 0.685849 0.699181 H\n0.677633 0.000535 0.644265 H\n0.177633 0.999465 0.855735 H\n0.906520 0.314151 0.800819 H\n0.370679 0.904573 0.731459 H\n0.596949 0.926550 0.770631 H\n0.138245 0.308858 0.970523 H\n0.937746 0.669462 0.906266 H\n0.645026 0.743667 0.102964 Se\n0.145026 0.256333 0.397036 Se\n0.854974 0.743667 0.602964 Se\n0.354974 0.256333 0.897036 Se\n0.065814 0.288816 0.000445 O\n0.426503 0.203277 0.047584 O\n0.893946 0.018281 0.169604 O\n0.744832 0.600059 0.080122 O\n0.110158 0.835948 0.153829 O\n0.685325 0.966585 0.140151 O\n0.075479 0.400826 0.257527 O\n0.575479 0.599174 0.242473 O\n0.185325 0.033415 0.359849 O\n0.610158 0.164052 0.346171 O\n0.244832 0.399941 0.419878 O\n0.393946 0.981719 0.330396 O\n0.434186 0.288816 0.500445 O\n0.073497 0.203277 0.547584 O\n0.926503 0.796723 0.452416 O\n0.565814 0.711184 0.499555 O\n0.606054 0.018281 0.669604 O\n0.755168 0.600059 0.580122 O\n0.389842 0.835948 0.653829 O\n0.814675 0.966585 0.640151 O\n0.424521 0.400826 0.757527 O\n0.924521 0.599174 0.742473 O\n0.314675 0.033415 0.859849 O\n0.889842 0.164052 0.846171 O\n0.255168 0.399941 0.919878 O\n0.106054 0.981719 0.830396 O\n0.573497 0.796723 0.952416 O\n0.934186 0.711184 0.999555 O\n",
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{
"id": "mp-10700",
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"structure_string": "Mg1 Ni3 C1\n1.0\n3.810209 0.000000 0.000000\n0.000000 3.810209 0.000000\n0.000000 0.000000 3.810209\nMg Ni C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 C\n",
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{
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{
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"structure_string": "Lu4 Zn34\n1.0\n0.000000 0.000000 8.649944\n8.954911 0.000000 0.000000\n4.477456 7.795518 0.000000\nLu Zn\n4 34\ndirect\n0.250000 0.999431 0.001138 Lu\n0.750000 0.000569 0.998862 Lu\n0.750000 0.666193 0.667614 Lu\n0.250000 0.333807 0.332386 Lu\n0.402645 0.666794 0.666412 Zn\n0.597355 0.333206 0.333588 Zn\n0.902645 0.333206 0.333588 Zn\n0.097355 0.666794 0.666412 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.250000 0.971263 0.359373 Zn\n0.250000 0.669778 0.971109 Zn\n0.250000 0.358581 0.669616 Zn\n0.250000 0.971803 0.669616 Zn\n0.250000 0.669364 0.359373 Zn\n0.250000 0.359113 0.971109 Zn\n0.750000 0.028737 0.640627 Zn\n0.750000 0.330222 0.028891 Zn\n0.750000 0.641419 0.330384 Zn\n0.750000 0.028197 0.330384 Zn\n0.750000 0.330636 0.640627 Zn\n0.750000 0.640887 0.028891 Zn\n0.515573 0.323654 0.838128 Zn\n0.515745 0.838012 0.323976 Zn\n0.515573 0.838217 0.838128 Zn\n0.484427 0.676346 0.161872 Zn\n0.484255 0.161988 0.676024 Zn\n0.484427 0.161783 0.161872 Zn\n0.015573 0.676346 0.161872 Zn\n0.015745 0.161988 0.676024 Zn\n0.015573 0.161783 0.161872 Zn\n0.984427 0.323654 0.838128 Zn\n0.984255 0.838012 0.323976 Zn\n0.984427 0.838217 0.838128 Zn\n",
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{
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{
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"structure_string": "Cs16 Si16\n1.0\n-5.738243 5.738243 9.328267\n5.738243 -5.738243 9.328267\n5.738243 5.738243 -9.328267\nCs Si\n16 16\ndirect\n0.265526 0.875000 0.890526 Cs\n0.984474 0.375000 0.109474 Cs\n0.625000 0.234474 0.109474 Cs\n0.125000 0.515526 0.890526 Cs\n0.625000 0.734474 0.609474 Cs\n0.125000 0.015526 0.390526 Cs\n0.765526 0.875000 0.390526 Cs\n0.484474 0.375000 0.609474 Cs\n0.370881 0.370881 0.241762 Cs\n0.129119 0.129119 0.758238 Cs\n0.879119 0.620881 0.500000 Cs\n0.120881 0.379119 0.500000 Cs\n0.379119 0.879119 0.258238 Cs\n0.620881 0.120881 0.741762 Cs\n0.870881 0.629119 0.000000 Cs\n0.629119 0.870881 0.000000 Cs\n0.455985 0.602671 0.966984 Si\n0.635687 0.489001 0.033016 Si\n0.794015 0.260999 0.646686 Si\n0.614313 0.147329 0.353314 Si\n0.897329 0.044015 0.033016 Si\n0.010999 0.864313 0.966984 Si\n0.239001 0.705985 0.353314 Si\n0.352671 0.885687 0.646686 Si\n0.294015 0.647329 0.533016 Si\n0.114313 0.760999 0.466984 Si\n0.955985 0.989001 0.853314 Si\n0.135687 0.102671 0.146686 Si\n0.852671 0.205985 0.466984 Si\n0.739001 0.385687 0.533016 Si\n0.510999 0.544015 0.146686 Si\n0.397329 0.364313 0.853314 Si\n",
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{
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"structure_string": "Y4 Si4 Rh4\n1.0\n4.248755 0.000000 0.000000\n0.000000 6.916845 0.000000\n0.000000 0.000000 7.458898\nY Si Rh\n4 4 4\ndirect\n0.750000 0.498824 0.310216 Y\n0.250000 0.001176 0.810216 Y\n0.750000 0.998824 0.189784 Y\n0.250000 0.501176 0.689784 Y\n0.250000 0.296583 0.103259 Si\n0.250000 0.796583 0.396741 Si\n0.750000 0.703417 0.896741 Si\n0.750000 0.203417 0.603259 Si\n0.250000 0.653999 0.069568 Rh\n0.250000 0.153999 0.430432 Rh\n0.750000 0.846001 0.569568 Rh\n0.750000 0.346001 0.930432 Rh\n",
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"formula_full": "Y4 Si4 Rh4",
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"updated_at": "2021-11-28T01:34:59.241000Z",
"spacegroup": 62
},
{
"id": "mp-21359",
"created_at": "2022-09-04T14:40:56.374907Z",
"structure_string": "Sb4 Rh8\n1.0\n4.222768 0.000000 0.000000\n0.000000 5.847191 0.000000\n0.000000 0.000000 8.051580\nSb Rh\n4 8\ndirect\n0.750000 0.216128 0.392450 Sb\n0.250000 0.783872 0.607550 Sb\n0.750000 0.716128 0.107550 Sb\n0.250000 0.283872 0.892450 Sb\n0.750000 0.659015 0.430402 Rh\n0.250000 0.340985 0.569598 Rh\n0.750000 0.159015 0.069598 Rh\n0.250000 0.840985 0.930402 Rh\n0.750000 0.539058 0.800285 Rh\n0.250000 0.460942 0.199715 Rh\n0.750000 0.039058 0.699715 Rh\n0.250000 0.960942 0.300285 Rh\n",
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],
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"formula_full": "Sb4 Rh8",
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"updated_at": "2021-11-28T01:35:20.581000Z",
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},
{
"id": "mp-569696",
"created_at": "2022-09-04T14:40:56.410668Z",
"structure_string": "La1 Al2 Ga2\n1.0\n-2.147201 2.147201 5.589153\n2.147201 -2.147201 5.589153\n2.147201 2.147201 -5.589153\nLa Al Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.614301 0.614301 0.000000 Ga\n0.385699 0.385699 0.000000 Ga\n",
"nsites": 5,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-Ga-La",
"density": 5.353614054287046,
"density_atomic": 0.048508585754702106,
"volume": 103.074536645615,
"volume_molar": 12.414587369033436,
"formula_full": "La1 Al2 Ga2",
"formula_reduced": "La(AlGa)2",
"formula_anonymous": "AB2C2",
"energy": -20.967170370000005,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:00.225000Z",
"spacegroup": 139
},
{
"id": "mp-762493",
"created_at": "2022-09-04T14:40:59.328649Z",
"structure_string": "K4 Mn4 P12 H4 O40\n1.0\n-4.829296 6.994430 0.050724\n0.156107 -4.822953 8.591022\n9.770462 7.015199 0.065782\nK Mn P H O\n4 4 12 4 40\ndirect\n0.191463 0.257961 0.612885 K\n0.690339 0.256386 0.113464 K\n0.308384 0.742292 0.887035 K\n0.809814 0.743556 0.386760 K\n0.749878 0.999750 0.750059 Mn\n0.249701 0.000210 0.250152 Mn\n0.999848 0.499933 0.499957 Mn\n0.501017 0.500386 0.000304 Mn\n0.037439 0.213893 0.292569 P\n0.538214 0.213765 0.792523 P\n0.461858 0.786282 0.207394 P\n0.962129 0.786229 0.707461 P\n0.422837 0.703530 0.588123 P\n0.923270 0.703654 0.087872 P\n0.077297 0.296276 0.911670 P\n0.576977 0.296512 0.412088 P\n0.766476 0.784782 0.914188 P\n0.266231 0.784496 0.414089 P\n0.733588 0.215054 0.585679 P\n0.233795 0.215705 0.086082 P\n0.500718 0.501921 0.500083 H\n0.999348 0.497109 0.999748 H\n0.748162 0.998321 0.249965 H\n0.250904 0.000744 0.750009 H\n0.144787 0.283012 0.192113 O\n0.644422 0.282395 0.691835 O\n0.355779 0.717430 0.308070 O\n0.855400 0.717362 0.808040 O\n0.024533 0.630911 0.004018 O\n0.524906 0.631196 0.503926 O\n0.475897 0.369455 0.496181 O\n0.975062 0.368808 0.995789 O\n0.114369 0.113488 0.328175 O\n0.614855 0.112914 0.827716 O\n0.385267 0.886925 0.172190 O\n0.885011 0.886816 0.672233 O\n0.388363 0.819828 0.526169 O\n0.888564 0.820509 0.026268 O\n0.111529 0.180165 0.973900 O\n0.611411 0.179555 0.473666 O\n0.075947 0.359270 0.392418 O\n0.576164 0.358769 0.892338 O\n0.424432 0.641293 0.107651 O\n0.923963 0.641125 0.607562 O\n0.530380 0.813499 0.703047 O\n0.030242 0.813618 0.203169 O\n0.969445 0.186173 0.796888 O\n0.469335 0.186617 0.297018 O\n0.250412 0.587961 0.609502 O\n0.750091 0.588975 0.109648 O\n0.249696 0.411865 0.890379 O\n0.750031 0.411090 0.390230 O\n0.758205 0.931665 0.908347 O\n0.258153 0.931481 0.408475 O\n0.741583 0.068036 0.591451 O\n0.241926 0.068703 0.091687 O\n0.348385 0.125180 0.740764 O\n0.848134 0.125521 0.240545 O\n0.151726 0.874711 0.759181 O\n0.651758 0.875023 0.259379 O\n0.909218 0.346608 0.586448 O\n0.409508 0.346977 0.086458 O\n0.590809 0.653245 0.913590 O\n0.090615 0.653080 0.413373 O\n",
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"elements": [
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"O"
],
"chemical_system": "H-K-Mn-O-P",
"density": 2.620240720532798,
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"volume": 882.057067070367,
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"formula_full": "K4 Mn4 P12 H4 O40",
"formula_reduced": "KMnP3HO10",
"formula_anonymous": "ABCD3E10",
"energy": -475.861589,
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"updated_at": "2021-11-28T01:35:23.624000Z",
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}
]
}