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{
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{
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"structure_string": "H40 S4 N8 O16\n1.0\n8.125629 0.000000 0.000000\n0.000000 6.432922 0.000000\n0.000000 1.709223 12.295924\nH S N O\n40 4 8 16\ndirect\n0.051134 0.107928 0.681015 H\n0.551134 0.892072 0.818985 H\n0.948866 0.892072 0.318985 H\n0.448866 0.107928 0.181015 H\n0.913435 0.206790 0.600359 H\n0.413435 0.793210 0.899641 H\n0.086565 0.793210 0.399641 H\n0.586565 0.206790 0.100359 H\n0.205480 0.688179 0.697988 H\n0.705480 0.311821 0.802012 H\n0.794520 0.311821 0.302012 H\n0.294520 0.688179 0.197988 H\n0.292136 0.695508 0.570154 H\n0.792136 0.304492 0.929846 H\n0.707864 0.304492 0.429846 H\n0.207864 0.695508 0.070154 H\n0.384572 0.556911 0.680343 H\n0.884572 0.443089 0.819657 H\n0.615428 0.443089 0.319657 H\n0.115428 0.556911 0.180343 H\n0.388454 0.821462 0.663412 H\n0.888454 0.178538 0.836588 H\n0.611546 0.178538 0.336588 H\n0.111546 0.821462 0.163412 H\n0.708141 0.823420 0.615382 H\n0.208141 0.176580 0.884618 H\n0.291859 0.176580 0.384618 H\n0.791859 0.823420 0.115382 H\n0.748671 0.570317 0.589504 H\n0.248671 0.429683 0.910496 H\n0.251329 0.429683 0.410496 H\n0.751329 0.570317 0.089504 H\n0.853400 0.774845 0.520435 H\n0.353400 0.225155 0.979565 H\n0.146600 0.225155 0.479565 H\n0.646600 0.774845 0.020435 H\n0.885044 0.704892 0.656944 H\n0.385044 0.295108 0.843056 H\n0.114956 0.295108 0.343056 H\n0.614956 0.704892 0.156944 H\n0.038109 0.779476 0.877147 S\n0.538109 0.220524 0.622853 S\n0.961891 0.220524 0.122853 S\n0.461891 0.779476 0.377147 S\n0.314860 0.691538 0.653598 N\n0.814860 0.308462 0.846402 N\n0.685140 0.308462 0.346402 N\n0.185140 0.691538 0.153598 N\n0.797968 0.719094 0.594936 N\n0.297968 0.280906 0.905064 N\n0.202032 0.280906 0.405064 N\n0.702032 0.719094 0.094936 N\n0.208364 0.705743 0.924507 O\n0.708364 0.294257 0.575493 O\n0.791636 0.294257 0.075493 O\n0.291636 0.705743 0.424507 O\n0.062672 0.011167 0.826633 O\n0.562672 0.988833 0.673367 O\n0.937328 0.988833 0.173367 O\n0.437328 0.011167 0.326633 O\n0.016604 0.656025 0.778855 O\n0.516604 0.343975 0.721145 O\n0.983396 0.343975 0.221145 O\n0.483396 0.656025 0.278855 O\n0.032193 0.171748 0.605024 O\n0.532193 0.828252 0.894976 O\n0.967807 0.828252 0.394976 O\n0.467807 0.171748 0.105024 O\n",
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{
"id": "mp-1225574",
"created_at": "2022-09-04T14:48:24.911007Z",
"structure_string": "Dy10 Si4 B2 O26\n1.0\n6.778375 0.000000 0.000000\n0.000000 9.264752 0.000000\n0.000000 4.588146 8.066504\nDy Si B O\n10 4 2 26\ndirect\n0.739872 0.344681 0.332503 Dy\n0.259707 0.653803 0.677483 Dy\n0.740293 0.653803 0.677483 Dy\n0.260128 0.344681 0.332503 Dy\n0.500000 0.989223 0.774598 Dy\n0.500000 0.247937 0.981690 Dy\n0.500000 0.754151 0.233825 Dy\n0.000000 0.995358 0.235712 Dy\n0.000000 0.764250 0.989200 Dy\n0.000000 0.242311 0.763348 Dy\n0.500000 0.969853 0.399388 Si\n0.000000 0.367659 0.033023 Si\n0.000000 0.598824 0.373947 Si\n0.000000 0.029357 0.598019 Si\n0.500000 0.630155 0.970671 B\n0.500000 0.408747 0.623810 B\n0.680647 0.740562 0.913211 O\n0.681134 0.354650 0.736630 O\n0.692855 0.905637 0.340942 O\n0.192566 0.245721 0.092031 O\n0.190242 0.654783 0.249527 O\n0.192636 0.092117 0.659764 O\n0.807434 0.245721 0.092031 O\n0.809758 0.654783 0.249527 O\n0.807364 0.092117 0.659764 O\n0.319353 0.740562 0.913211 O\n0.318866 0.354650 0.736630 O\n0.307145 0.905637 0.340942 O\n0.500000 0.519157 0.154597 O\n0.500000 0.344285 0.506652 O\n0.500000 0.169963 0.328589 O\n0.000000 0.486291 0.832632 O\n0.000000 0.677340 0.495083 O\n0.000000 0.827731 0.681335 O\n0.500000 0.533591 0.879872 O\n0.500000 0.595649 0.534288 O\n0.500000 0.866558 0.602762 O\n0.000000 0.471641 0.132832 O\n0.000000 0.395212 0.473042 O\n0.000000 0.133587 0.394725 O\n0.500000 0.997847 0.005314 O\n0.000000 0.999416 0.996865 O\n",
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{
"id": "mp-1200972",
"created_at": "2022-09-04T14:45:42.985211Z",
"structure_string": "Hf12 Cr12 Ge24\n1.0\n8.167337 0.000000 0.000000\n0.000000 9.264224 0.000000\n0.000000 0.000000 10.001923\nHf Cr Ge\n12 12 24\ndirect\n0.745283 0.828744 0.047297 Hf\n0.745283 0.171256 0.952703 Hf\n0.254717 0.671256 0.547297 Hf\n0.254717 0.328744 0.452703 Hf\n0.254717 0.171256 0.952703 Hf\n0.254717 0.828744 0.047297 Hf\n0.745283 0.328744 0.452703 Hf\n0.745283 0.671256 0.547297 Hf\n0.500000 0.834292 0.321342 Hf\n0.500000 0.165708 0.678658 Hf\n0.500000 0.665708 0.821342 Hf\n0.500000 0.334292 0.178658 Hf\n0.748784 0.585172 0.247572 Cr\n0.748784 0.414828 0.752428 Cr\n0.251216 0.914828 0.747572 Cr\n0.251216 0.085172 0.252428 Cr\n0.251216 0.414828 0.752428 Cr\n0.251216 0.585172 0.247572 Cr\n0.748784 0.085172 0.252428 Cr\n0.748784 0.914828 0.747572 Cr\n0.743451 0.000000 0.500000 Cr\n0.256549 0.500000 0.000000 Cr\n0.256549 0.000000 0.500000 Cr\n0.743451 0.500000 0.000000 Cr\n0.842518 0.834905 0.317877 Ge\n0.842518 0.165095 0.682123 Ge\n0.157482 0.665095 0.817877 Ge\n0.157482 0.334905 0.182123 Ge\n0.157482 0.165095 0.682123 Ge\n0.157482 0.834905 0.317877 Ge\n0.842518 0.334905 0.182123 Ge\n0.842518 0.665095 0.817877 Ge\n0.500000 0.540829 0.378637 Ge\n0.500000 0.459171 0.621363 Ge\n0.500000 0.959171 0.878637 Ge\n0.500000 0.040829 0.121363 Ge\n0.000000 0.547787 0.377708 Ge\n0.000000 0.452213 0.622292 Ge\n0.000000 0.952213 0.877708 Ge\n0.000000 0.047787 0.122292 Ge\n0.500000 0.634012 0.101326 Ge\n0.500000 0.365988 0.898674 Ge\n0.500000 0.865988 0.601326 Ge\n0.500000 0.134012 0.398674 Ge\n0.000000 0.627041 0.096897 Ge\n0.000000 0.372959 0.903103 Ge\n0.000000 0.872959 0.596897 Ge\n0.000000 0.127041 0.403103 Ge\n",
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{
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{
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"structure_string": "Mn3 Zn9 P8 O32\n1.0\n5.126526 0.000000 0.000000\n-0.697449 11.564545 0.000000\n-0.643820 -1.427572 11.486586\nMn Zn P O\n3 9 8 32\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.420592 0.121221 0.757052 Zn\n0.421136 0.621539 0.257390 Zn\n0.921565 0.757970 0.621411 Zn\n0.920744 0.257284 0.121626 Zn\n0.579408 0.878779 0.242948 Zn\n0.578864 0.378461 0.742610 Zn\n0.078435 0.242030 0.378589 Zn\n0.079256 0.742716 0.878374 Zn\n0.000000 0.000000 0.500000 Zn\n0.468633 0.804854 0.496342 P\n0.466235 0.303066 0.996697 P\n0.965973 0.996746 0.802169 P\n0.966291 0.496769 0.303210 P\n0.531367 0.195146 0.503658 P\n0.533765 0.696934 0.003303 P\n0.034027 0.003254 0.197831 P\n0.033709 0.503231 0.696790 P\n0.567496 0.695412 0.549616 O\n0.567734 0.193960 0.049532 O\n0.067566 0.049075 0.692273 O\n0.068010 0.549591 0.194024 O\n0.432504 0.304588 0.450384 O\n0.432266 0.806040 0.950468 O\n0.932434 0.950925 0.307727 O\n0.931990 0.450409 0.805976 O\n0.453435 0.779060 0.360479 O\n0.452947 0.278827 0.860617 O\n0.952640 0.860375 0.778766 O\n0.952843 0.360394 0.279018 O\n0.546565 0.220940 0.639521 O\n0.547053 0.721173 0.139383 O\n0.047360 0.139625 0.221234 O\n0.047157 0.639606 0.720982 O\n0.189869 0.832567 0.533526 O\n0.187677 0.330193 0.033583 O\n0.687809 0.033579 0.830059 O\n0.687644 0.533543 0.330317 O\n0.810131 0.167433 0.466474 O\n0.812323 0.669807 0.966417 O\n0.312191 0.966421 0.169941 O\n0.312356 0.466457 0.669683 O\n0.671362 0.907057 0.539564 O\n0.664447 0.405473 0.040762 O\n0.164134 0.040819 0.904378 O\n0.164379 0.540669 0.405359 O\n0.328638 0.092943 0.460436 O\n0.335553 0.594527 0.959238 O\n0.835866 0.959181 0.095622 O\n0.835621 0.459331 0.594641 O\n",
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"elements": [
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"density_atomic": 0.07635907529117597,
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"formula_full": "Mn3 Zn9 P8 O32",
"formula_reduced": "Mn3Zn9(PO4)8",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.0033986,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:45.827000Z",
"spacegroup": 2
},
{
"id": "mp-1216990",
"created_at": "2022-09-04T14:40:37.136490Z",
"structure_string": "U10 Cl2 O24\n1.0\n4.165411 0.000000 0.000000\n0.000000 7.154015 0.000000\n0.000000 0.000000 19.826213\nU Cl O\n10 2 24\ndirect\n0.000000 0.213324 0.853627 U\n0.000000 0.786676 0.146373 U\n0.000000 0.213324 0.646373 U\n0.000000 0.786676 0.353627 U\n0.000000 0.332051 0.429523 U\n0.000000 0.667949 0.570477 U\n0.000000 0.332051 0.070477 U\n0.000000 0.667949 0.929523 U\n0.000000 0.238959 0.250000 U\n0.000000 0.761041 0.750000 U\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.625212 0.048780 O\n0.000000 0.374788 0.951220 O\n0.000000 0.625212 0.451220 O\n0.000000 0.374788 0.548780 O\n0.000000 0.104299 0.145408 O\n0.000000 0.895701 0.854592 O\n0.000000 0.104299 0.354592 O\n0.000000 0.895701 0.645408 O\n0.500000 0.212610 0.855039 O\n0.500000 0.787390 0.144961 O\n0.500000 0.212610 0.644961 O\n0.500000 0.787390 0.355039 O\n0.500000 0.232494 0.250000 O\n0.500000 0.767506 0.750000 O\n0.000000 0.873496 0.250000 O\n0.000000 0.126504 0.750000 O\n0.500000 0.325237 0.430356 O\n0.500000 0.674763 0.569644 O\n0.500000 0.325237 0.069644 O\n0.500000 0.674763 0.930356 O\n0.000000 0.474187 0.171444 O\n0.000000 0.525813 0.828556 O\n0.000000 0.474187 0.328556 O\n0.000000 0.525813 0.671444 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cl-O-U",
"density": 7.968606249109335,
"density_atomic": 0.06093334602448743,
"volume": 590.8095049553424,
"volume_molar": 9.883161114408303,
"formula_full": "U10 Cl2 O24",
"formula_reduced": "U5ClO12",
"formula_anonymous": "AB5C12",
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"total_magnetization": 9.99997,
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"updated_at": "2021-11-28T01:35:03.903000Z",
"spacegroup": 51
}
]
}