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{
"id": "mp-4236",
"created_at": "2022-09-04T14:40:22.623227Z",
"structure_string": "Ba3 Zn3 O6\n1.0\n2.986150 -5.172164 0.000000\n2.986150 5.172164 0.000000\n0.000000 0.000000 6.826996\nBa Zn O\n3 3 6\ndirect\n0.653959 0.000000 0.833333 Ba\n0.000000 0.653959 0.166667 Ba\n0.346041 0.346041 0.500000 Ba\n0.415945 0.415945 0.000000 Zn\n0.000000 0.584055 0.666667 Zn\n0.584055 0.000000 0.333333 Zn\n0.123916 0.421197 0.876173 O\n0.578803 0.702719 0.209506 O\n0.297281 0.876084 0.542840 O\n0.702719 0.578803 0.790494 O\n0.421197 0.123916 0.123827 O\n0.876084 0.297281 0.457160 O\n",
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{
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{
"id": "mp-1221577",
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"structure_string": "Mo4 Pd2 Rh4\n1.0\n1.389102 -2.405995 0.000000\n1.389102 2.405995 0.000000\n0.000000 0.000000 22.482440\nMo Pd Rh\n4 2 4\ndirect\n0.000000 0.000000 0.548333 Mo\n0.000000 0.000000 0.748751 Mo\n0.000000 0.000000 0.945345 Mo\n0.666667 0.333333 0.052478 Mo\n0.000000 0.000000 0.150316 Pd\n0.000000 0.000000 0.350968 Pd\n0.666667 0.333333 0.251665 Rh\n0.666667 0.333333 0.454309 Rh\n0.666667 0.333333 0.650059 Rh\n0.666667 0.333333 0.847778 Rh\n",
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{
"id": "mp-1315",
"created_at": "2022-09-04T14:40:22.676529Z",
"structure_string": "Mg1 S1\n1.0\n0.000000 2.614502 2.614502\n2.614502 0.000000 2.614502\n2.614502 2.614502 0.000000\nMg S\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 S\n",
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{
"id": "mp-1209141",
"created_at": "2022-09-04T14:40:22.682996Z",
"structure_string": "Rb6 Zr6 F30\n1.0\n7.304954 0.016903 2.588967\n3.163348 7.902312 2.423963\n0.034006 0.015273 11.154470\nRb Zr F\n6 6 30\ndirect\n0.723697 0.676058 0.079888 Rb\n0.276303 0.323942 0.920112 Rb\n0.215929 0.005844 0.266495 Rb\n0.784071 0.994156 0.733505 Rb\n0.243771 0.655675 0.571807 Rb\n0.756229 0.344325 0.428193 Rb\n0.265838 0.159072 0.580797 Zr\n0.734162 0.840928 0.419203 Zr\n0.760633 0.167036 0.067770 Zr\n0.239367 0.832964 0.932230 Zr\n0.217967 0.529544 0.244324 Zr\n0.782033 0.470456 0.755676 Zr\n0.105030 0.381821 0.697650 F\n0.894970 0.618179 0.302350 F\n0.177747 0.370554 0.438562 F\n0.822253 0.629446 0.561438 F\n0.470138 0.220754 0.611520 F\n0.529862 0.779246 0.388480 F\n0.087943 0.055390 0.033513 F\n0.912057 0.944610 0.966487 F\n0.314584 0.738769 0.120915 F\n0.685416 0.261231 0.879085 F\n0.074356 0.732873 0.359215 F\n0.925644 0.267127 0.640785 F\n0.165514 0.016628 0.526586 F\n0.834486 0.983372 0.473414 F\n0.156369 0.342219 0.217727 F\n0.843631 0.657781 0.782273 F\n0.491652 0.385542 0.115122 F\n0.508348 0.614458 0.884878 F\n0.432839 0.510040 0.319107 F\n0.567161 0.489960 0.680893 F\n0.544529 0.079763 0.096198 F\n0.455471 0.920237 0.903802 F\n0.492311 0.095908 0.400364 F\n0.507689 0.904092 0.599636 F\n0.189071 0.049159 0.775185 F\n0.810929 0.950841 0.224815 F\n0.813696 0.252683 0.195736 F\n0.186304 0.747317 0.804264 F\n0.133834 0.629986 0.057482 F\n0.866166 0.370014 0.942518 F\n",
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"density_atomic": 0.06537299666177632,
"volume": 642.4671063695854,
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"formula_full": "Rb6 Zr6 F30",
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"energy": -274.18897813,
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{
"id": "mp-568769",
"created_at": "2022-09-04T14:40:22.781134Z",
"structure_string": "La2 Co4\n1.0\n0.000000 3.675293 3.675293\n3.675293 0.000000 3.675293\n3.675293 3.675293 0.000000\nLa Co\n2 4\ndirect\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 La\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n",
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"density": 8.58856530472552,
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"volume": 99.29008853177076,
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"formula_full": "La2 Co4",
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{
"id": "mp-756490",
"created_at": "2022-09-04T14:40:23.447360Z",
"structure_string": "Li12 Mn2 S8\n1.0\n8.047112 0.000000 0.000000\n0.000000 8.047112 0.000000\n0.000000 0.000000 5.803860\nLi Mn S\n12 2 8\ndirect\n0.274322 0.274322 0.500000 Li\n0.725678 0.274322 0.500000 Li\n0.000000 0.500000 0.462347 Li\n0.000000 0.500000 0.962347 Li\n0.274322 0.725678 0.500000 Li\n0.725678 0.725678 0.500000 Li\n0.774322 0.774322 0.000000 Li\n0.225678 0.774322 0.000000 Li\n0.500000 0.000000 0.037653 Li\n0.500000 0.000000 0.537653 Li\n0.774322 0.225678 0.000000 Li\n0.225678 0.225678 0.000000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.256917 0.715703 S\n0.756917 0.500000 0.215703 S\n0.243083 0.500000 0.215703 S\n0.000000 0.743083 0.715703 S\n0.500000 0.756917 0.784297 S\n0.743083 0.000000 0.284297 S\n0.256917 0.000000 0.284297 S\n0.500000 0.243083 0.784297 S\n",
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{
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"structure_string": "Cd9 I18\n1.0\n2.173073 -3.763873 0.000000\n2.173073 3.763873 0.000000\n0.000000 0.000000 66.137812\nCd I\n9 18\ndirect\n0.000000 0.000000 0.583320 Cd\n0.000000 0.000000 0.805576 Cd\n0.333333 0.666667 0.472238 Cd\n0.000000 0.000000 0.027778 Cd\n0.333333 0.666667 0.138906 Cd\n0.333333 0.666667 0.361081 Cd\n0.000000 0.000000 0.694435 Cd\n0.000000 0.000000 0.916658 Cd\n0.000000 0.000000 0.249985 Cd\n0.000000 0.000000 0.334986 I\n0.666667 0.333333 0.720545 I\n0.333333 0.666667 0.557221 I\n0.333333 0.666667 0.779474 I\n0.333333 0.666667 0.223887 I\n0.666667 0.333333 0.276091 I\n0.333333 0.666667 0.668345 I\n0.666667 0.333333 0.053884 I\n0.666667 0.333333 0.609418 I\n0.666667 0.333333 0.942753 I\n0.000000 0.000000 0.112820 I\n0.333333 0.666667 0.001700 I\n0.000000 0.000000 0.446133 I\n0.666667 0.333333 0.165001 I\n0.666667 0.333333 0.387170 I\n0.666667 0.333333 0.831686 I\n0.666667 0.333333 0.498352 I\n0.333333 0.666667 0.890556 I\n",
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{
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"structure_string": "Fe12 O16\n1.0\n1.756432 4.941522 3.059892\n0.011397 0.014311 6.090709\n10.501013 0.001087 0.019429\nFe O\n12 16\ndirect\n0.499527 0.749661 0.750806 Fe\n0.500900 0.001324 0.496820 Fe\n0.000584 0.749690 0.249191 Fe\n0.500857 0.746524 0.246825 Fe\n0.500439 0.251605 0.752084 Fe\n0.131412 0.187997 0.062979 Fe\n0.130956 0.688141 0.562840 Fe\n0.869526 0.312876 0.437367 Fe\n0.868808 0.810742 0.937454 Fe\n0.499657 0.251084 0.249293 Fe\n0.498669 0.498887 0.002028 Fe\n0.998769 0.250303 0.750457 Fe\n0.256157 0.380112 0.125896 O\n0.267587 0.878401 0.625971 O\n0.736804 0.119093 0.381543 O\n0.738852 0.623652 0.866837 O\n0.746386 0.865092 0.131004 O\n0.727596 0.387840 0.634360 O\n0.741205 0.391017 0.131539 O\n0.729081 0.883376 0.627706 O\n0.264375 0.107260 0.379577 O\n0.264916 0.619515 0.861815 O\n0.258809 0.870774 0.132397 O\n0.271705 0.354113 0.623209 O\n0.251755 0.635749 0.371102 O\n0.273294 0.112359 0.863765 O\n0.730452 0.644144 0.378382 O\n0.740922 0.128670 0.866754 O\n",
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{
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"created_at": "2022-09-04T14:40:22.646939Z",
"structure_string": "Cs4 Cr8 S16\n1.0\n3.594919 0.000000 0.000000\n0.000000 12.069073 0.000000\n0.000000 0.000000 13.287917\nCs Cr S\n4 8 16\ndirect\n0.250000 0.243241 0.337440 Cs\n0.750000 0.756759 0.662560 Cs\n0.750000 0.256759 0.837440 Cs\n0.250000 0.743241 0.162560 Cs\n0.250000 0.071991 0.101075 Cr\n0.750000 0.928009 0.898925 Cr\n0.750000 0.428009 0.601075 Cr\n0.250000 0.571991 0.398925 Cr\n0.250000 0.069204 0.603984 Cr\n0.750000 0.930796 0.396016 Cr\n0.750000 0.430796 0.103984 Cr\n0.250000 0.569204 0.896016 Cr\n0.750000 0.020893 0.714779 S\n0.250000 0.979107 0.285221 S\n0.250000 0.479107 0.214779 S\n0.750000 0.520893 0.785221 S\n0.250000 0.054453 0.925337 S\n0.750000 0.945547 0.074663 S\n0.750000 0.445547 0.425337 S\n0.250000 0.554453 0.574663 S\n0.750000 0.098958 0.491062 S\n0.250000 0.901042 0.508938 S\n0.250000 0.401042 0.991062 S\n0.750000 0.598958 0.008938 S\n0.750000 0.203909 0.122655 S\n0.250000 0.796091 0.877345 S\n0.250000 0.296091 0.622655 S\n0.750000 0.703909 0.377345 S\n",
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{
"id": "mp-1212277",
"created_at": "2022-09-04T14:40:22.651918Z",
"structure_string": "Li2 N12 O12\n1.0\n5.997823 3.339936 0.000000\n-5.997823 3.339936 0.000000\n0.000000 0.187168 23.912121\nLi N O\n2 12 12\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.998817 0.504221 0.250154 N\n0.001183 0.495779 0.749846 N\n0.827296 0.724429 0.999842 N\n0.495779 0.001183 0.249846 N\n0.172704 0.275571 0.000158 N\n0.504221 0.998817 0.750154 N\n0.308589 0.472595 0.000051 N\n0.275571 0.172704 0.500158 N\n0.691411 0.527405 0.999949 N\n0.724429 0.827296 0.499842 N\n0.527405 0.691411 0.499949 N\n0.472595 0.308589 0.500051 N\n0.017867 0.665783 0.224022 O\n0.982133 0.334217 0.775978 O\n0.348398 0.674061 0.999956 O\n0.334217 0.982133 0.275978 O\n0.651602 0.325939 0.000044 O\n0.665783 0.017867 0.724022 O\n0.135890 0.499777 0.281214 O\n0.325939 0.651602 0.500044 O\n0.864110 0.500223 0.718786 O\n0.674061 0.348398 0.499956 O\n0.500223 0.864110 0.218786 O\n0.499777 0.135890 0.781214 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Li",
"N",
"O"
],
"chemical_system": "Li-N-O",
"density": 0.648169794618234,
"density_atomic": 0.02713897634367048,
"volume": 958.0317131623824,
"volume_molar": 22.190007035414663,
"formula_full": "Li2 N12 O12",
"formula_reduced": "Li(NO)6",
"formula_anonymous": "AB6C6",
"energy": -170.62455573,
"energy_per_atom": -6.562482912692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.38055573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.331832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.646000Z",
"spacegroup": 15
},
{
"id": "mp-1072429",
"created_at": "2022-09-04T14:40:22.654631Z",
"structure_string": "Ga4 Ru2\n1.0\n0.000000 4.142247 4.390920\n2.391227 0.000000 4.390920\n2.391227 4.142247 0.000000\nGa Ru\n4 2\ndirect\n0.418832 0.081168 0.418832 Ga\n0.081168 0.418832 0.081168 Ga\n0.831168 0.168832 0.831168 Ga\n0.168832 0.831168 0.168832 Ga\n0.750000 0.750000 0.750000 Ru\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ga",
"Ru"
],
"chemical_system": "Ga-Ru",
"density": 9.182918872761038,
"density_atomic": 0.06897773544197262,
"volume": 86.98458947014124,
"volume_molar": 8.730557362333407,
"formula_full": "Ga4 Ru2",
"formula_reduced": "Ga2Ru",
"formula_anonymous": "AB2",
"energy": -33.14147783,
"energy_per_atom": -5.5235796383333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.14147783,
"band_gap": 0.1268000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009118,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.030000Z",
"spacegroup": 70
}
]
}