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{
"id": "jvasp-112371",
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"structure_string": "Er2 Fe17 C2\n1.0\n6.318620 -0.010869 0.729425\n0.704459 6.279237 0.729425\n0.008085 0.007216 6.417162\nEr Fe C\n2 17 2\ndirect\n0.347412 0.347413 0.333868 Er\n0.652587 0.652588 0.666133 Er\n0.500000 -0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n-0.000000 0.000000 0.500000 Fe\n0.848863 0.345908 0.341579 Fe\n0.345907 0.848864 0.341579 Fe\n0.346644 0.346646 0.854297 Fe\n0.151136 0.654093 0.658422 Fe\n0.654092 0.151138 0.658422 Fe\n0.653355 0.653355 0.145704 Fe\n0.283790 0.716211 0.000001 Fe\n0.001953 0.283620 0.716407 Fe\n0.716380 -0.001953 0.283593 Fe\n-0.001954 0.716381 0.283593 Fe\n0.283619 0.001954 0.716407 Fe\n0.716210 0.283790 0.000001 Fe\n0.902831 0.902833 0.903916 Fe\n0.097168 0.097168 0.096085 Fe\n0.500000 0.000000 0.500000 C\n-0.000000 0.500001 0.500000 C\n",
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{
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"structure_string": "Sr3 Ce1 P1 C3 O13\n1.0\n6.504654 -0.012058 -1.144058\n-1.360796 6.360731 -1.144058\n-0.009771 -0.012058 6.604491\nSr Ce P C O\n3 1 1 3 13\ndirect\n0.526118 0.526119 0.077348 Sr\n0.526119 0.077348 0.526119 Sr\n0.077348 0.526119 0.526119 Sr\n0.001246 0.001246 0.001246 Ce\n0.577313 0.577313 0.577313 P\n0.067713 0.566952 0.067714 C\n0.067714 0.067714 0.566952 C\n0.566951 0.067714 0.067714 C\n0.161367 0.940504 0.659014 O\n0.659014 0.161368 0.940504 O\n0.111421 0.394514 0.111422 O\n0.435470 0.435470 0.684171 O\n0.940503 0.659015 0.161367 O\n0.111422 0.111422 0.394514 O\n0.743496 0.743496 0.743496 O\n0.435470 0.684171 0.435470 O\n0.684170 0.435470 0.435470 O\n0.940503 0.161368 0.659014 O\n0.161368 0.659015 0.940504 O\n0.659014 0.940504 0.161367 O\n0.394514 0.111422 0.111422 O\n",
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{
"id": "jvasp-26940",
"created_at": "2022-09-04T14:38:37.111036Z",
"updated_at": "2022-09-04T14:38:37.111063Z",
"structure_string": "Nd2 Fe12 P7\n1.0\n4.510436 -7.812305 -0.000000\n4.510436 7.812305 0.000000\n0.000000 0.000000 3.687644\nNd Fe P\n2 12 7\ndirect\n0.333334 0.666667 0.000000 Nd\n0.666667 0.333334 0.499999 Nd\n0.885966 0.790499 0.499999 Fe\n0.209501 0.095467 0.499999 Fe\n0.904533 0.114035 0.499999 Fe\n0.382277 0.431110 0.499999 Fe\n0.568891 0.951168 0.499999 Fe\n0.048833 0.617723 0.499999 Fe\n0.150988 0.270695 0.000000 Fe\n0.729306 0.880293 0.000000 Fe\n0.632804 0.576350 0.000000 Fe\n0.423650 0.056453 0.000000 Fe\n0.943547 0.367197 0.000000 Fe\n0.119708 0.849013 0.000000 Fe\n0.289492 0.895638 0.499999 P\n0.699142 0.105521 0.000000 P\n0.406378 0.300858 0.000000 P\n0.894480 0.593623 0.000000 P\n0.606146 0.710509 0.499999 P\n0.104363 0.393854 0.499999 P\n0.000000 0.000000 0.000000 P\n",
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{
"id": "jvasp-116672",
"created_at": "2022-09-04T14:38:32.868668Z",
"updated_at": "2022-09-04T14:38:32.868694Z",
"structure_string": "Mo3 Cl18\n1.0\n10.401797 0.000000 0.000000\n-5.200899 9.008220 0.000000\n-0.000000 -0.000000 5.530763\nMo Cl\n3 18\ndirect\n0.000000 0.000000 0.000000 Mo\n0.333333 0.666667 0.503682 Mo\n0.666667 0.333333 0.496318 Mo\n0.562049 0.437952 0.254692 Cl\n0.437952 0.875903 0.745308 Cl\n0.124097 0.562048 0.745308 Cl\n0.437952 0.562048 0.745308 Cl\n0.771247 0.542495 0.737731 Cl\n0.457505 0.228753 0.737731 Cl\n0.771247 0.228753 0.737731 Cl\n0.228753 0.457505 0.262268 Cl\n0.542495 0.771247 0.262268 Cl\n0.228753 0.771247 0.262268 Cl\n0.895399 0.790796 0.241458 Cl\n0.209204 0.104602 0.241458 Cl\n0.895399 0.104602 0.241458 Cl\n0.104602 0.209204 0.758542 Cl\n0.790796 0.895398 0.758542 Cl\n0.104601 0.895398 0.758542 Cl\n0.875903 0.437952 0.254692 Cl\n0.562049 0.124097 0.254692 Cl\n",
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{
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"created_at": "2022-09-04T14:38:33.244376Z",
"updated_at": "2022-09-04T14:38:33.244392Z",
"structure_string": "Cd7 I14\n1.0\n4.285702 -0.000000 -0.000000\n-2.142851 3.711527 0.000000\n-0.000000 -0.000000 48.151694\nCd I\n7 14\ndirect\n0.000000 0.000000 0.178569 Cd\n0.000000 0.000000 0.750006 Cd\n0.000000 0.000000 0.892818 Cd\n0.666667 0.333333 0.321411 Cd\n0.000000 0.000000 0.464292 Cd\n0.666667 0.333333 0.607096 Cd\n0.666667 0.333333 0.035709 Cd\n0.333333 0.666668 0.500330 I\n0.000000 0.000000 0.571105 I\n0.333333 0.666668 0.928859 I\n0.333333 0.666668 0.786033 I\n-0.000000 -0.000000 -0.000287 I\n0.333333 0.666668 0.643136 I\n0.333333 0.666668 0.071748 I\n0.333333 0.666668 0.214609 I\n0.666667 0.333333 0.714000 I\n0.666667 0.333333 0.856822 I\n0.666667 0.333333 0.142577 I\n0.666667 0.333333 0.428299 I\n0.333333 0.666668 0.357450 I\n0.000000 0.000000 0.285415 I\n",
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{
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"created_at": "2022-09-04T14:38:33.084821Z",
"updated_at": "2022-09-04T14:38:33.084837Z",
"structure_string": "Na6 Os3 O12\n1.0\n9.541430 -0.000000 0.000000\n-4.770715 8.263121 0.000000\n-0.000000 -0.000000 3.187716\nNa Os O\n6 3 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.666667 0.333333 0.500001 Na\n0.333334 0.666667 0.500001 Na\n0.305505 0.305504 0.500001 Na\n0.694496 0.000000 0.500001 Na\n0.000000 0.694496 0.500001 Na\n0.670794 0.670794 -0.000000 Os\n0.329206 0.000000 -0.000000 Os\n0.000000 0.329206 -0.000000 Os\n0.785345 0.565928 -0.000000 O\n0.219417 0.434072 -0.000000 O\n0.214656 0.780583 -0.000000 O\n0.565928 0.785344 -0.000000 O\n0.000000 0.457730 0.500001 O\n0.191779 0.000000 0.500001 O\n0.542270 0.542270 0.500001 O\n0.000000 0.191779 0.500001 O\n0.780584 0.214656 -0.000000 O\n0.808221 0.808221 0.500001 O\n0.457730 0.000000 0.500001 O\n0.434072 0.219416 -0.000000 O\n",
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{
"id": "jvasp-112651",
"created_at": "2022-09-04T14:38:43.068332Z",
"updated_at": "2022-09-04T14:38:43.068354Z",
"structure_string": "Rb1 Ba3 Ga5 Se10 Cl2\n1.0\n7.843422 0.032790 -3.741626\n-1.846536 7.668806 -3.814266\n0.069311 -0.009561 9.957348\nRb Ba Ga Se Cl\n1 3 5 10 2\ndirect\n0.489089 0.353154 0.229889 Rb\n0.748483 0.874474 0.230277 Ba\n0.119556 0.508933 0.773511 Ba\n0.637312 0.236647 0.770061 Ba\n0.006897 0.002218 0.001125 Ga\n0.071103 0.474519 0.337635 Ga\n0.257759 0.852709 0.320859 Ga\n0.145177 0.935491 0.670294 Ga\n0.527747 0.735222 0.664808 Ga\n0.443387 0.953526 0.858097 Se\n0.045579 0.576068 0.139657 Se\n0.807733 0.716454 0.855468 Se\n0.042330 0.144887 0.851196 Se\n0.289440 0.936358 0.131079 Se\n0.167835 0.075379 0.511766 Se\n0.550811 0.823093 0.470438 Se\n0.931739 0.658583 0.496444 Se\n0.346778 0.447833 0.529011 Se\n0.865321 0.192778 0.153377 Se\n0.500311 0.507524 0.992881 Cl\n0.755605 0.244156 0.512123 Cl\n",
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],
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{
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"created_at": "2022-09-04T14:38:27.103793Z",
"updated_at": "2022-09-04T14:38:27.103826Z",
"structure_string": "Sm2 Ga2 Fe15 C2\n1.0\n6.398149 -0.012205 0.802546\n0.678717 6.362060 0.802546\n-0.004556 -0.004088 6.532044\nSm Ga Fe C\n2 2 15 2\ndirect\n0.343683 0.343682 0.323446 Sm\n0.653266 0.653265 0.671006 Sm\n0.336649 0.837685 0.337466 Ga\n0.837685 0.336648 0.337466 Ga\n0.343767 0.343767 0.854671 Fe\n0.152830 0.658537 0.667833 Fe\n0.658537 0.152830 0.667833 Fe\n0.663366 0.663365 0.131814 Fe\n0.995131 0.995130 0.510911 Fe\n0.496859 0.003079 0.999573 Fe\n0.003080 0.496859 0.999573 Fe\n0.276914 0.722636 0.993494 Fe\n0.005557 0.288671 0.710490 Fe\n0.722636 0.276913 0.993494 Fe\n0.990365 0.709150 0.285755 Fe\n0.288671 0.005557 0.710490 Fe\n0.902381 0.902380 0.906820 Fe\n0.092970 0.092970 0.091011 Fe\n0.709151 0.990364 0.285755 Fe\n0.512618 0.013884 0.510554 C\n0.013885 0.512618 0.510554 C\n",
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{
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"structure_string": "Na2 Cu1 H4 C4 O10\n1.0\n3.528449 0.026786 -0.028603\n-1.708849 7.302858 0.023614\n-1.433370 -2.696973 9.040515\nNa Cu H C O\n2 1 4 4 10\ndirect\n0.689757 0.301526 0.576027 Na\n0.310243 0.698475 0.423972 Na\n0.000000 0.000000 0.000000 Cu\n0.468954 0.531949 0.801847 H\n0.531046 0.468052 0.198153 H\n0.346147 0.325918 0.827011 H\n0.653853 0.674083 0.172988 H\n0.738533 0.026002 0.257036 C\n0.261467 0.973999 0.742963 C\n0.040232 0.219145 0.278447 C\n0.959768 0.780856 0.721553 C\n0.293823 0.400912 0.757843 O\n0.188560 0.234572 0.164909 O\n0.811440 0.765429 0.835091 O\n0.672271 0.904502 0.127547 O\n0.327729 0.095499 0.872452 O\n0.125737 0.344273 0.398850 O\n0.874263 0.655728 0.601149 O\n0.576131 -0.001671 0.358689 O\n0.423870 0.001672 0.641310 O\n0.706178 0.599089 0.242157 O\n",
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{
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"structure_string": "Ho2 Ni12 P7\n1.0\n9.072249 0.000000 0.000000\n-4.536124 7.856798 -0.000000\n-0.000000 -0.000000 3.697679\nHo Ni P\n2 12 7\ndirect\n0.333333 0.666667 0.000000 Ho\n0.666667 0.333333 0.500000 Ho\n0.431596 0.049575 0.000000 Ni\n0.877970 0.152931 0.500000 Ni\n0.062041 0.627624 0.500000 Ni\n0.565584 0.937960 0.500000 Ni\n0.372376 0.434417 0.500000 Ni\n0.784395 0.906676 0.000000 Ni\n0.093325 0.877719 0.000000 Ni\n0.122281 0.215606 0.000000 Ni\n0.274961 0.122030 0.500000 Ni\n0.847070 0.725039 0.500000 Ni\n0.617979 0.568404 0.000000 Ni\n0.950426 0.382022 0.000000 Ni\n0.405426 0.294304 0.000000 P\n0.888879 0.594575 0.000000 P\n0.295218 0.886917 0.500000 P\n0.591700 0.704783 0.500000 P\n0.113083 0.408300 0.500000 P\n0.705696 0.111122 0.000000 P\n0.000000 0.000000 0.500000 P\n",
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"updated_at": "2022-09-04T14:36:11.920442Z",
"structure_string": "Rh9 S12\n1.0\n6.157623 -0.017370 -1.345632\n-1.702027 7.367673 -0.277537\n-0.008588 -0.003029 7.566799\nRh S\n9 12\ndirect\n0.548500 0.490706 0.782786 Rh\n0.451498 0.509293 0.217213 Rh\n0.548500 0.782786 0.490706 Rh\n0.945158 0.649643 0.649643 Rh\n0.054840 0.350356 0.350356 Rh\n0.500000 -0.000000 0.000000 Rh\n-0.000001 0.839241 0.160759 Rh\n-0.000000 0.160759 0.839241 Rh\n0.451498 0.217213 0.509293 Rh\n0.613201 0.715702 0.031496 S\n0.898492 0.857304 0.439421 S\n0.386797 0.968503 0.284297 S\n0.386797 0.284298 0.968504 S\n0.613201 0.031496 0.715702 S\n0.110380 0.882084 0.882084 S\n0.889619 0.117915 0.117915 S\n0.898492 0.439421 0.857304 S\n0.101507 0.142696 0.560579 S\n0.101507 0.560579 0.142696 S\n0.271803 0.584751 0.584751 S\n0.728195 0.415249 0.415249 S\n",
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{
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"created_at": "2022-09-04T14:36:12.149208Z",
"updated_at": "2022-09-04T14:36:12.149232Z",
"structure_string": "Ce2 Fe12 P7\n1.0\n8.991304 -0.000000 -0.000000\n-4.495652 7.786698 0.000000\n0.000000 0.000000 3.661468\nCe Fe P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Ce\n0.333333 0.666667 0.000000 Ce\n0.429407 0.062273 0.000000 Fe\n0.901010 0.116524 0.500000 Fe\n0.215514 0.098990 0.500000 Fe\n0.564884 0.946147 0.500000 Fe\n0.053853 0.618736 0.500000 Fe\n0.883476 0.784487 0.500000 Fe\n0.727900 0.878216 0.000000 Fe\n0.121784 0.849684 0.000000 Fe\n0.150316 0.272100 0.000000 Fe\n0.937727 0.367135 0.000000 Fe\n0.632865 0.570593 0.000000 Fe\n0.381264 0.435117 0.500000 Fe\n0.604815 0.708725 0.500000 P\n0.405214 0.300657 0.000000 P\n0.895443 0.594786 0.000000 P\n0.699343 0.104557 0.000000 P\n0.103910 0.395185 0.500000 P\n0.291275 0.896090 0.500000 P\n0.000000 0.000000 0.000000 P\n",
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"P"
],
"chemical_system": "Ce-Fe-P",
"density": 7.56064383327556,
"density_atomic": 0.08191964071968409,
"volume": 256.34878053065006,
"volume_molar": 7.351278285761534,
"formula_full": "Ce2 Fe12 P7",
"formula_reduced": "Ce2Fe12P7",
"formula_anonymous": "A2B7C12",
"energy_above_hull": 3.974023119047619,
"spacegroup": 174
}
]
}