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{
"id": "mp-828822",
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{
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"structure_string": "V4 P4 H20 O28\n1.0\n7.305526 0.000000 0.000000\n0.000000 7.693316 0.000000\n0.000000 0.908162 9.602561\nV P H O\n4 4 20 28\ndirect\n0.134490 0.480282 0.254209 V\n0.634490 0.519718 0.245791 V\n0.865510 0.519718 0.745791 V\n0.365510 0.480282 0.754209 V\n0.151597 0.721874 0.510937 P\n0.651597 0.278126 0.989063 P\n0.848403 0.278126 0.489063 P\n0.348403 0.721874 0.010937 P\n0.326809 0.038981 0.339872 H\n0.826809 0.961019 0.160128 H\n0.673191 0.961019 0.660128 H\n0.173191 0.038981 0.839872 H\n0.481382 0.131547 0.241160 H\n0.981383 0.868453 0.258840 H\n0.518618 0.868453 0.758840 H\n0.018618 0.131547 0.741160 H\n0.018648 0.319065 0.043192 H\n0.518648 0.680935 0.456808 H\n0.981352 0.680935 0.956808 H\n0.481352 0.319065 0.543192 H\n0.026027 0.170422 0.171916 H\n0.526027 0.829578 0.328084 H\n0.973973 0.829578 0.828084 H\n0.473973 0.170422 0.671916 H\n0.163646 0.969520 0.606198 H\n0.663646 0.030480 0.893802 H\n0.836354 0.030480 0.393802 H\n0.336354 0.969520 0.106198 H\n0.130887 0.702076 0.354037 O\n0.630887 0.297924 0.145963 O\n0.869113 0.297924 0.645963 O\n0.369113 0.702076 0.854037 O\n0.322601 0.622935 0.570801 O\n0.822601 0.377065 0.929199 O\n0.677399 0.377065 0.429199 O\n0.177399 0.622935 0.070801 O\n0.977269 0.673911 0.592892 O\n0.477269 0.326089 0.907108 O\n0.022731 0.326089 0.407108 O\n0.522731 0.673911 0.092892 O\n0.190563 0.925522 0.513287 O\n0.690563 0.074478 0.986713 O\n0.809437 0.074478 0.486713 O\n0.309437 0.925522 0.013287 O\n0.086513 0.279521 0.129803 O\n0.586513 0.720479 0.370197 O\n0.913487 0.720479 0.870197 O\n0.413487 0.279521 0.629803 O\n0.141701 0.440823 0.787043 O\n0.641701 0.559177 0.712957 O\n0.858299 0.559177 0.212957 O\n0.358299 0.440823 0.287043 O\n0.413331 0.021040 0.264326 O\n0.913331 0.978960 0.235674 O\n0.586669 0.978960 0.735674 O\n0.086669 0.021040 0.764326 O\n",
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"formula_full": "V4 P4 H20 O28",
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},
{
"id": "mp-1207921",
"created_at": "2022-09-04T14:41:08.493933Z",
"structure_string": "U2 Fe8 B2\n1.0\n2.426769 -4.203287 0.000000\n2.426769 4.203287 0.000000\n0.000000 0.000000 6.895786\nU Fe B\n2 8 2\ndirect\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.333333 0.666667 0.500000 Fe\n0.666667 0.333333 0.500000 Fe\n0.500000 0.000000 0.218205 Fe\n0.500000 0.000000 0.781795 Fe\n0.000000 0.500000 0.218205 Fe\n0.000000 0.500000 0.781795 Fe\n0.500000 0.500000 0.218205 Fe\n0.500000 0.500000 0.781795 Fe\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n",
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"formula_full": "U2 Fe8 B2",
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},
{
"id": "mp-760866",
"created_at": "2022-09-04T14:41:08.502857Z",
"structure_string": "Na5 Mn11 O24\n1.0\n3.001429 5.352081 0.000000\n-3.001429 5.352081 0.000000\n0.000000 0.834084 14.820182\nNa Mn O\n5 11 24\ndirect\n0.349553 0.349553 0.698373 Na\n0.003619 0.003619 0.623800 Na\n0.996546 0.996546 0.376501 Na\n0.649089 0.649089 0.303945 Na\n0.673587 0.673587 0.043244 Na\n0.836620 0.836620 0.838647 Mn\n0.999952 0.999952 0.998222 Mn\n0.837898 0.338744 0.836165 Mn\n0.338744 0.837898 0.836165 Mn\n0.681973 0.681973 0.667955 Mn\n0.317511 0.317511 0.333080 Mn\n0.500169 0.000252 0.500533 Mn\n0.000252 0.500169 0.500533 Mn\n0.162887 0.658088 0.163517 Mn\n0.658088 0.162887 0.163517 Mn\n0.163699 0.163699 0.160673 Mn\n0.144656 0.718516 0.914863 O\n0.718516 0.144656 0.914863 O\n0.141563 0.141563 0.911620 O\n0.007118 0.007118 0.772664 O\n0.819372 0.819372 0.572306 O\n0.322709 0.322709 0.555211 O\n0.664000 0.664000 0.900922 O\n0.537276 0.537276 0.760340 O\n0.535169 0.962104 0.763962 O\n0.145558 0.599123 0.400553 O\n0.599123 0.145558 0.400553 O\n0.962104 0.535169 0.763962 O\n0.035267 0.464973 0.234470 O\n0.464973 0.035267 0.234470 O\n0.400714 0.854590 0.599276 O\n0.854590 0.400714 0.599276 O\n0.462306 0.462306 0.238749 O\n0.335420 0.335420 0.095557 O\n0.677944 0.677944 0.445717 O\n0.992489 0.992489 0.227500 O\n0.180976 0.180976 0.428163 O\n0.860090 0.860090 0.089061 O\n0.855937 0.278628 0.086368 O\n0.278628 0.855937 0.086368 O\n",
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{
"id": "mp-5206",
"created_at": "2022-09-04T14:41:08.504994Z",
"structure_string": "Sr4 V24 O60\n1.0\n7.381212 0.000000 0.000000\n0.000000 10.448073 0.000000\n0.000000 5.110097 14.682030\nSr V O\n4 24 60\ndirect\n0.876792 0.591639 0.755271 Sr\n0.376792 0.408361 0.744729 Sr\n0.123208 0.408361 0.244729 Sr\n0.623208 0.591639 0.255271 Sr\n0.380706 0.586944 0.035391 V\n0.880706 0.413056 0.464609 V\n0.619294 0.413056 0.964609 V\n0.119294 0.586944 0.535391 V\n0.874598 0.590455 0.031453 V\n0.374598 0.409545 0.468547 V\n0.125402 0.409545 0.968547 V\n0.625402 0.590455 0.531453 V\n0.374494 0.887279 0.869860 V\n0.874494 0.112721 0.630140 V\n0.625506 0.112721 0.130140 V\n0.125506 0.887279 0.369860 V\n0.875696 0.892245 0.866481 V\n0.375696 0.107755 0.633519 V\n0.124304 0.107755 0.133519 V\n0.624304 0.892245 0.366481 V\n0.375431 0.896323 0.083136 V\n0.875431 0.103677 0.416864 V\n0.624569 0.103677 0.916864 V\n0.124569 0.896323 0.583136 V\n0.873649 0.893734 0.085001 V\n0.373649 0.106266 0.414999 V\n0.126351 0.106266 0.914999 V\n0.626351 0.893734 0.585001 V\n0.387029 0.534679 0.149926 O\n0.887029 0.465321 0.350074 O\n0.612971 0.465321 0.850074 O\n0.112971 0.534679 0.649926 O\n0.860463 0.534431 0.145964 O\n0.360463 0.465569 0.354036 O\n0.139537 0.465569 0.854036 O\n0.639537 0.534431 0.645964 O\n0.372052 0.572626 0.507765 O\n0.872052 0.427374 0.992235 O\n0.627948 0.427374 0.492235 O\n0.127948 0.572626 0.007765 O\n0.875561 0.582078 0.496390 O\n0.375561 0.417922 0.003610 O\n0.124439 0.417922 0.503610 O\n0.624439 0.582078 0.996390 O\n0.371699 0.736856 0.859854 O\n0.871699 0.263144 0.640146 O\n0.628301 0.263144 0.140146 O\n0.128301 0.736856 0.359854 O\n0.879272 0.733176 0.863842 O\n0.876997 0.788504 0.013177 O\n0.379272 0.266824 0.636158 O\n0.620728 0.733176 0.363842 O\n0.374186 0.786834 0.012259 O\n0.874186 0.213166 0.487741 O\n0.625814 0.213166 0.987741 O\n0.125814 0.786834 0.512259 O\n0.624926 0.996066 0.250007 O\n0.124926 0.003934 0.249993 O\n0.375074 0.003934 0.749993 O\n0.875074 0.996066 0.750007 O\n0.625811 0.950383 0.062347 O\n0.125811 0.049617 0.437653 O\n0.374189 0.049617 0.937653 O\n0.874189 0.950383 0.562347 O\n0.124378 0.946089 0.070322 O\n0.624378 0.053911 0.429678 O\n0.875622 0.053911 0.929678 O\n0.375622 0.946089 0.570322 O\n0.624693 0.929248 0.883787 O\n0.124693 0.070752 0.616213 O\n0.375307 0.070752 0.116213 O\n0.875307 0.929248 0.383787 O\n0.125505 0.930734 0.883685 O\n0.625505 0.069266 0.616315 O\n0.874495 0.069266 0.116315 O\n0.374495 0.930734 0.383685 O\n0.641254 0.780594 0.686463 O\n0.141254 0.219406 0.813537 O\n0.358746 0.219406 0.313537 O\n0.858746 0.780594 0.186463 O\n0.108647 0.782677 0.684510 O\n0.608647 0.217323 0.815490 O\n0.891353 0.217323 0.315490 O\n0.391353 0.782677 0.184510 O\n0.623003 0.788504 0.513177 O\n0.123003 0.211496 0.986823 O\n0.376997 0.211496 0.486823 O\n0.120728 0.266824 0.136158 O\n",
"nsites": 88,
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"formula_full": "Sr4 V24 O60",
"formula_reduced": "SrV6O15",
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"energy": -740.64544406,
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},
{
"id": "mp-1226237",
"created_at": "2022-09-04T14:41:08.506823Z",
"structure_string": "Cs4 Ba2 Br8\n1.0\n-5.182405 5.182405 5.386271\n5.182405 -5.182405 5.386271\n5.182405 5.182405 -5.386270\nCs Ba Br\n4 2 8\ndirect\n0.375000 0.512772 0.637772 Cs\n0.875000 0.737228 0.362228 Cs\n0.487228 0.125000 0.862228 Cs\n0.262772 0.625000 0.137772 Cs\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.967460 0.348144 0.246600 Br\n0.101543 0.720860 0.753400 Br\n0.648457 0.901856 0.119316 Br\n0.782540 0.529141 0.880684 Br\n0.098144 0.217460 0.746600 Br\n0.470859 0.351543 0.253400 Br\n0.651856 0.898457 0.619316 Br\n0.279141 0.032540 0.380684 Br\n",
"nsites": 14,
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],
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{
"id": "mp-1192762",
"created_at": "2022-09-04T14:41:08.508172Z",
"structure_string": "Ce12 Ir4 I12\n1.0\n-6.240092 6.240092 6.240092\n6.240092 -6.240092 6.240092\n6.240092 6.240092 -6.240092\nCe Ir I\n12 4 12\ndirect\n0.272559 0.750000 0.227441 Ce\n0.477441 0.750000 0.022559 Ce\n0.227441 0.454882 0.477441 Ce\n0.022559 0.045118 0.272559 Ce\n0.227441 0.272559 0.750000 Ce\n0.022559 0.477441 0.750000 Ce\n0.477441 0.227441 0.454882 Ce\n0.272559 0.022559 0.045118 Ce\n0.750000 0.227441 0.272559 Ce\n0.750000 0.022559 0.477441 Ce\n0.454882 0.477441 0.227441 Ce\n0.045118 0.272559 0.022559 Ce\n0.500000 0.000000 0.250000 Ir\n0.250000 0.500000 0.000000 Ir\n0.000000 0.250000 0.500000 Ir\n0.250000 0.250000 0.250000 Ir\n0.250000 0.989961 0.510039 I\n0.520078 0.510039 0.760039 I\n0.250000 0.760039 0.739961 I\n0.979922 0.739961 0.989961 I\n0.989961 0.510039 0.250000 I\n0.739961 0.989961 0.979922 I\n0.760039 0.739961 0.250000 I\n0.510039 0.760039 0.520078 I\n0.510039 0.250000 0.989961 I\n0.760039 0.520078 0.510039 I\n0.739961 0.250000 0.760039 I\n0.989961 0.979922 0.739961 I\n",
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"formula_full": "Ce12 Ir4 I12",
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{
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