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{
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{
"id": "mp-676169",
"created_at": "2022-09-04T14:43:59.483435Z",
"structure_string": "Hg9 Se3 O18\n1.0\n7.427603 0.000000 0.000000\n-3.683724 -6.595504 0.000000\n-0.112054 0.020113 -10.118362\nHg Se O\n9 3 18\ndirect\n0.650675 0.005509 0.658178 Hg\n0.808724 0.328615 0.959782 Hg\n0.951609 0.625555 0.297696 Hg\n0.640347 0.483950 0.647468 Hg\n0.473635 0.138202 0.299517 Hg\n0.445866 0.625780 0.343890 Hg\n0.299014 0.297320 0.007321 Hg\n0.245766 0.574034 0.738828 Hg\n0.343669 0.824468 0.026767 Hg\n0.953342 0.106870 0.330301 Se\n0.784092 0.805720 0.993567 Se\n0.147132 0.100736 0.602702 Se\n0.861439 0.256654 0.269381 O\n0.768001 0.301814 0.722220 O\n0.646874 0.575172 0.921522 O\n0.634831 0.477146 0.353047 O\n0.491602 0.157147 0.047780 O\n0.374900 0.130758 0.545798 O\n0.693726 0.807622 0.145089 O\n0.539492 0.703906 0.594419 O\n0.158125 0.153588 0.233983 O\n0.219530 0.258854 0.735816 O\n0.101912 0.263784 0.476607 O\n0.164536 0.496274 0.963987 O\n0.283037 0.783985 0.268440 O\n0.743918 0.971589 0.902512 O\n0.101352 0.598734 0.527924 O\n0.088815 0.773126 0.711306 O\n0.031248 0.721455 0.576603 O\n0.030792 0.866631 0.999849 O\n",
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{
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"structure_string": "Rb1 Mg6 C1 O8\n1.0\n8.600230 0.000000 0.000000\n0.000000 4.498981 0.000000\n0.000000 0.000000 4.498981\nRb Mg C O\n1 6 1 8\ndirect\n-0.000000 0.000000 -0.000000 Rb\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.264227 0.000000 0.500000 Mg\n0.735773 0.000000 0.500000 Mg\n0.264227 0.500000 0.000000 Mg\n0.735773 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 C\n0.290347 -0.000000 -0.000000 O\n0.709653 0.000000 0.000000 O\n0.251682 0.500000 0.500000 O\n0.748318 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"volume": 174.0757937208134,
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"formula_full": "Rb1 Mg6 C1 O8",
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"formula_anonymous": "ABC6D8",
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{
"id": "mp-690525",
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"structure_string": "Mn2 C2 O6\n1.0\n2.481184 4.275005 0.000000\n-2.481184 4.275005 0.000000\n0.000000 1.921700 5.283038\nMn C O\n2 2 6\ndirect\n0.077391 0.489547 0.993936 Mn\n0.489547 0.077391 0.493936 Mn\n0.784858 0.173707 0.874511 C\n0.173707 0.784858 0.374511 C\n0.957148 0.754730 0.311266 O\n0.372918 0.552144 0.508896 O\n0.185031 0.052525 0.308891 O\n0.754730 0.957148 0.811266 O\n0.552144 0.372918 0.008896 O\n0.052525 0.185031 0.808891 O\n",
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"volume": 112.07515008417518,
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{
"id": "mp-1194776",
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"structure_string": "Pu2 N4 O22\n1.0\n7.364309 0.000000 0.000000\n2.849028 7.026859 0.000000\n2.198971 0.508591 10.094962\nPu N O\n2 4 22\ndirect\n0.500000 0.500000 0.500000 Pu\n0.500000 0.000000 0.000000 Pu\n0.828409 0.117471 0.389653 N\n0.171591 0.882529 0.610347 N\n0.752269 0.235194 0.043639 N\n0.247731 0.764806 0.956361 N\n0.584523 0.424591 0.656123 O\n0.415477 0.575409 0.343877 O\n0.654789 0.121892 0.442436 O\n0.345211 0.878108 0.557564 O\n0.960419 0.969700 0.346445 O\n0.039581 0.030300 0.653555 O\n0.860258 0.272363 0.383359 O\n0.139742 0.727637 0.616641 O\n0.675916 0.621544 0.452062 O\n0.324084 0.378456 0.547938 O\n0.665278 0.792620 0.077124 O\n0.334722 0.207380 0.922876 O\n0.780876 0.157159 0.935597 O\n0.219124 0.842841 0.064403 O\n0.854349 0.325926 0.059397 O\n0.145651 0.674074 0.940603 O\n0.614283 0.215982 0.135111 O\n0.385717 0.784018 0.864889 O\n0.656652 0.931279 0.840288 O\n0.343348 0.068721 0.159712 O\n0.065405 0.528029 0.231691 O\n0.934595 0.471971 0.768309 O\n",
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"volume": 522.3936996244589,
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"formula_full": "Pu2 N4 O22",
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{
"id": "mp-772850",
"created_at": "2022-09-04T14:43:59.373649Z",
"structure_string": "La8 Hf8 O28\n1.0\n5.745341 0.000000 0.000000\n0.000000 8.087631 0.000000\n0.000000 2.033667 13.665026\nLa Hf O\n8 8 28\ndirect\n0.761060 0.772123 0.904352 La\n0.332097 0.856496 0.568603 La\n0.252157 0.717845 0.122307 La\n0.774397 0.644218 0.400880 La\n0.274397 0.355782 0.599120 La\n0.752157 0.282155 0.877693 La\n0.832097 0.143504 0.431397 La\n0.261060 0.227877 0.095648 La\n0.275848 0.923441 0.317499 Hf\n0.766236 0.969865 0.114163 Hf\n0.784141 0.583868 0.678532 Hf\n0.266780 0.526915 0.883746 Hf\n0.766780 0.473085 0.116254 Hf\n0.284141 0.416132 0.321468 Hf\n0.266236 0.030135 0.885837 Hf\n0.775848 0.076559 0.682501 Hf\n0.447537 0.981626 0.179195 O\n0.550707 0.914184 0.411553 O\n0.692698 0.824528 0.698963 O\n0.336465 0.776427 0.892885 O\n0.057310 0.874214 0.431576 O\n0.051333 0.952999 0.019465 O\n0.978282 0.881780 0.225067 O\n0.082212 0.620262 0.606162 O\n0.945146 0.569661 0.821252 O\n0.362444 0.674230 0.302539 O\n0.677448 0.728803 0.084108 O\n0.575221 0.594943 0.558147 O\n0.550015 0.463300 0.980187 O\n0.478809 0.494546 0.773063 O\n0.978809 0.505454 0.226937 O\n0.050015 0.536700 0.019813 O\n0.075221 0.405057 0.441853 O\n0.177448 0.271197 0.915892 O\n0.862444 0.325770 0.697461 O\n0.445146 0.430339 0.178748 O\n0.582212 0.379738 0.393838 O\n0.478282 0.118220 0.774933 O\n0.551333 0.047001 0.980535 O\n0.557310 0.125786 0.568424 O\n0.836465 0.223573 0.107115 O\n0.192698 0.175472 0.301037 O\n0.050707 0.085816 0.588447 O\n0.947537 0.018374 0.820805 O\n",
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"formula_full": "La8 Hf8 O28",
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{
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"structure_string": "Dy2 H6 O6\n1.0\n3.179198 -5.506532 0.000000\n3.179198 5.506532 0.000000\n0.000000 0.000000 3.543620\nDy H O\n2 6 6\ndirect\n0.666667 0.333333 0.750000 Dy\n0.333333 0.666667 0.250000 Dy\n0.719673 0.860463 0.750000 H\n0.859210 0.719673 0.250000 H\n0.140790 0.280327 0.750000 H\n0.280327 0.139537 0.250000 H\n0.860463 0.140790 0.250000 H\n0.139537 0.859210 0.750000 H\n0.914930 0.602306 0.250000 O\n0.602306 0.687376 0.750000 O\n0.085070 0.397694 0.750000 O\n0.397694 0.312624 0.250000 O\n0.687376 0.085070 0.250000 O\n0.312624 0.914930 0.750000 O\n",
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{
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{
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{
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{
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"structure_string": "Nd1 Ag2 Ge2\n1.0\n-2.157106 2.157106 5.591377\n2.157106 -2.157106 5.591377\n2.157106 2.157106 -5.591377\nNd Ag Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.609919 0.609919 0.000000 Ge\n0.390081 0.390081 0.000000 Ge\n",
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{
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"created_at": "2022-09-04T14:43:59.421527Z",
"structure_string": "Dy4 Mo4 Br4 O16\n1.0\n6.932326 0.000000 0.000000\n-0.377727 7.277528 0.000000\n-3.293590 -3.127060 10.085738\nDy Mo Br O\n4 4 4 16\ndirect\n0.645481 0.121016 0.730728 Dy\n0.354519 0.878984 0.269272 Dy\n0.391108 0.652803 0.768566 Dy\n0.608892 0.347197 0.231434 Dy\n0.732702 0.812959 0.133914 Mo\n0.267298 0.187041 0.866086 Mo\n0.773998 0.592207 0.629301 Mo\n0.226002 0.407793 0.370699 Mo\n0.259592 0.988841 0.517391 Br\n0.740408 0.011159 0.482609 Br\n0.193991 0.716524 0.980917 Br\n0.806009 0.283476 0.019083 Br\n0.668152 0.726374 0.958494 O\n0.331848 0.273626 0.041506 O\n0.001767 0.866365 0.206608 O\n0.998233 0.133635 0.793392 O\n0.622703 0.647488 0.201224 O\n0.377297 0.352512 0.798776 O\n0.395154 0.979928 0.818047 O\n0.604846 0.020072 0.181953 O\n0.042369 0.645407 0.673975 O\n0.957631 0.354593 0.326025 O\n0.709931 0.414990 0.701720 O\n0.290069 0.585010 0.298280 O\n0.672800 0.505932 0.452160 O\n0.327200 0.494068 0.547840 O\n0.656249 0.796116 0.702653 O\n0.343751 0.203884 0.297347 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Dy",
"Mo",
"Br",
"O"
],
"chemical_system": "Br-Dy-Mo-O",
"density": 5.252105999204226,
"density_atomic": 0.05502847614366748,
"volume": 508.8274646548096,
"volume_molar": 10.943680766804244,
"formula_full": "Dy4 Mo4 Br4 O16",
"formula_reduced": "DyMoBrO4",
"formula_anonymous": "ABCD4",
"energy": -220.17486481,
"energy_per_atom": -7.863388028928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.23886481,
"band_gap": 1.8414,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.51e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.443000Z",
"spacegroup": 2
},
{
"id": "mp-31149",
"created_at": "2022-09-04T14:43:59.450138Z",
"structure_string": "Ca3 Bi1 N1\n1.0\n4.919729 0.000000 0.000000\n0.000000 4.919729 0.000000\n0.000000 0.000000 4.919729\nCa Bi N\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"N"
],
"chemical_system": "Bi-Ca-N",
"density": 4.78629579319155,
"density_atomic": 0.04199005684026452,
"volume": 119.07580928076928,
"volume_molar": 14.34182569199414,
"formula_full": "Ca3 Bi1 N1",
"formula_reduced": "Ca3BiN",
"formula_anonymous": "ABC3",
"energy": -23.67360926,
"energy_per_atom": -4.734721852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.312609259999995,
"band_gap": 0.3687000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.242000Z",
"spacegroup": 221
}
]
}