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{
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"results": [
{
"id": "mp-1221889",
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"structure_string": "Mn2 Cu1 Ni1 Sb2\n1.0\n7.040615 -2.125639 0.000000\n7.040615 2.125639 0.000000\n6.398862 0.000000 3.625352\nMn Cu Ni Sb\n2 1 1 2\ndirect\n0.252665 0.252665 0.252665 Mn\n0.747490 0.747490 0.747490 Mn\n0.875361 0.875361 0.875361 Cu\n0.374339 0.374339 0.374339 Ni\n0.002643 0.002643 0.002643 Sb\n0.497503 0.497503 0.497503 Sb\n",
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{
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"structure_string": "Ca16 La4 Ti10 Cr10 O60\n1.0\n5.444065 0.000000 0.000000\n0.023200 5.501528 0.000000\n0.027886 0.025293 38.435374\nCa La Ti Cr O\n16 4 10 10 60\ndirect\n0.012513 0.965527 0.750681 Ca\n0.012585 0.965233 0.950895 Ca\n0.011202 0.966879 0.149097 Ca\n0.011391 0.964457 0.548615 Ca\n0.491478 0.458128 0.951627 Ca\n0.491495 0.461391 0.748997 Ca\n0.489476 0.462350 0.350151 Ca\n0.491351 0.461543 0.549021 Ca\n0.510524 0.537650 0.649849 Ca\n0.508505 0.538609 0.251003 Ca\n0.508522 0.541872 0.048373 Ca\n0.508649 0.538457 0.450979 Ca\n0.988798 0.033121 0.850903 Ca\n0.987415 0.034767 0.049105 Ca\n0.987487 0.034473 0.249319 Ca\n0.988609 0.035543 0.451385 Ca\n0.006925 0.973280 0.349916 La\n0.493274 0.469096 0.149396 La\n0.506726 0.530904 0.850604 La\n0.993075 0.026720 0.650084 La\n0.001564 0.500242 0.598436 Ti\n0.001740 0.501075 0.700849 Ti\n0.002726 0.497491 0.799138 Ti\n0.001650 0.498816 0.902149 Ti\n0.000000 0.500000 0.000000 Ti\n0.998350 0.501184 0.097851 Ti\n0.997274 0.502509 0.200862 Ti\n0.998260 0.498925 0.299151 Ti\n0.998436 0.499758 0.401564 Ti\n0.000000 0.500000 0.500000 Ti\n0.498887 0.000275 0.700836 Cr\n0.501274 0.999171 0.901265 Cr\n0.498726 0.000829 0.098735 Cr\n0.499541 0.999540 0.598779 Cr\n0.501113 0.999725 0.299164 Cr\n0.500000 0.000000 0.500000 Cr\n0.502801 0.000304 0.799204 Cr\n0.500000 0.000000 0.000000 Cr\n0.497199 0.999696 0.200796 Cr\n0.500459 0.000460 0.401221 Cr\n0.075961 0.490274 0.649725 O\n0.067034 0.482513 0.849790 O\n0.080276 0.478030 0.049755 O\n0.080768 0.478890 0.249520 O\n0.080051 0.482326 0.450353 O\n0.222317 0.220813 0.791475 O\n0.217151 0.216790 0.991221 O\n0.219747 0.217401 0.190966 O\n0.209963 0.217620 0.708370 O\n0.221364 0.220964 0.392648 O\n0.217922 0.220718 0.908560 O\n0.214256 0.215723 0.591417 O\n0.216357 0.221212 0.108621 O\n0.219166 0.221073 0.307719 O\n0.218307 0.216754 0.508381 O\n0.275760 0.717647 0.708322 O\n0.286778 0.714231 0.792108 O\n0.284856 0.712112 0.907835 O\n0.283200 0.714692 0.991843 O\n0.278924 0.718830 0.192220 O\n0.278387 0.718494 0.107108 O\n0.280622 0.719034 0.391959 O\n0.281294 0.715322 0.308192 O\n0.277705 0.718176 0.591368 O\n0.282507 0.715650 0.508318 O\n0.426639 0.980765 0.649301 O\n0.416149 0.981534 0.248505 O\n0.419438 0.989954 0.848785 O\n0.415676 0.983198 0.048267 O\n0.417315 0.980303 0.451211 O\n0.584324 0.016802 0.951733 O\n0.583851 0.018466 0.751495 O\n0.580562 0.010046 0.151215 O\n0.573361 0.019235 0.350699 O\n0.582685 0.019697 0.548789 O\n0.719378 0.280966 0.608041 O\n0.721613 0.281506 0.892892 O\n0.718706 0.284678 0.691808 O\n0.715144 0.287888 0.092165 O\n0.716800 0.285308 0.008157 O\n0.721076 0.281170 0.807780 O\n0.724240 0.282353 0.291678 O\n0.717493 0.284350 0.491682 O\n0.713222 0.285769 0.207892 O\n0.722295 0.281824 0.408632 O\n0.780834 0.778927 0.692281 O\n0.778636 0.779036 0.607352 O\n0.780253 0.782599 0.809034 O\n0.783643 0.778788 0.891379 O\n0.782078 0.779282 0.091440 O\n0.790037 0.782380 0.291630 O\n0.782849 0.783210 0.008779 O\n0.777683 0.779187 0.208525 O\n0.785744 0.784277 0.408583 O\n0.781693 0.783246 0.491619 O\n0.919232 0.521110 0.750480 O\n0.919724 0.521970 0.950245 O\n0.932966 0.517487 0.150210 O\n0.924039 0.509726 0.350275 O\n0.919949 0.517674 0.549647 O\n",
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"density": 4.551711290183912,
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"formula_full": "Ca16 La4 Ti10 Cr10 O60",
"formula_reduced": "Ca8La2Ti5Cr5O30",
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"spacegroup": 2
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{
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"created_at": "2022-09-04T14:42:13.892963Z",
"structure_string": "Ti6 Fe6 Si6\n1.0\n-3.129661 3.470422 5.373470\n3.129661 -3.470422 5.373470\n3.129661 3.470422 -5.373470\nTi Fe Si\n6 6 6\ndirect\n0.746640 0.080563 0.833924 Ti\n0.476443 0.961545 0.985101 Ti\n0.523557 0.508658 0.485101 Ti\n0.945847 0.896468 0.450621 Ti\n0.253360 0.087284 0.333924 Ti\n0.054153 0.504775 0.950621 Ti\n0.500000 0.748680 0.248680 Fe\n0.000000 0.748680 0.748680 Fe\n0.910328 0.255557 0.412584 Fe\n0.657027 0.502256 0.912584 Fe\n0.342973 0.255557 0.845230 Fe\n0.089672 0.502256 0.345230 Fe\n0.280213 0.523129 0.742916 Si\n0.159048 0.172391 0.996501 Si\n0.675889 0.172391 0.513342 Si\n0.324111 0.837453 0.496501 Si\n0.719787 0.462704 0.242916 Si\n0.840952 0.837453 0.013342 Si\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Fe-Si-Ti",
"density": 5.624878094273137,
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"formula_full": "Ti6 Fe6 Si6",
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},
{
"id": "mp-1017340",
"created_at": "2022-09-04T14:42:13.894893Z",
"structure_string": "Na2 Mg12 C2\n1.0\n3.688589 0.000000 0.000000\n0.000000 6.877240 0.000000\n0.000000 0.000000 14.579131\nNa Mg C\n2 12 2\ndirect\n0.000000 0.500000 0.314961 Na\n0.000000 0.000000 0.814961 Na\n0.000000 0.311788 0.107046 Mg\n0.000000 0.688212 0.107046 Mg\n0.000000 0.000000 0.321074 Mg\n0.500000 0.776874 0.454103 Mg\n0.500000 0.223126 0.454103 Mg\n0.500000 0.000000 0.161122 Mg\n0.000000 0.811788 0.607046 Mg\n0.000000 0.188212 0.607046 Mg\n0.000000 0.500000 0.821074 Mg\n0.500000 0.276874 0.954103 Mg\n0.500000 0.723126 0.954103 Mg\n0.500000 0.500000 0.661122 Mg\n0.500000 0.500000 0.080544 C\n0.500000 0.000000 0.580544 C\n",
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{
"id": "mp-1194237",
"created_at": "2022-09-04T14:42:13.897911Z",
"structure_string": "Mn3 Ni20 B6\n1.0\n0.000000 5.207799 5.207799\n5.207799 0.000000 5.207799\n5.207799 5.207799 0.000000\nMn Ni B\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.618608 0.618608 0.144177 Ni\n0.618608 0.144177 0.618608 Ni\n0.144177 0.618608 0.618608 Ni\n0.618608 0.618608 0.618608 Ni\n0.381392 0.381392 0.855823 Ni\n0.381392 0.855823 0.381392 Ni\n0.855823 0.381392 0.381392 Ni\n0.381392 0.381392 0.381392 Ni\n0.000000 0.000000 0.339684 Ni\n0.660316 0.000000 0.339684 Ni\n0.000000 0.660316 0.339684 Ni\n0.660316 0.339684 0.000000 Ni\n0.000000 0.339684 0.000000 Ni\n0.000000 0.339684 0.660316 Ni\n0.339684 0.660316 0.000000 Ni\n0.339684 0.000000 0.660316 Ni\n0.339684 0.000000 0.000000 Ni\n0.000000 0.000000 0.660316 Ni\n0.000000 0.660316 0.000000 Ni\n0.660316 0.000000 0.000000 Ni\n0.729564 0.729564 0.270436 B\n0.270436 0.729564 0.270436 B\n0.729564 0.270436 0.270436 B\n0.270436 0.270436 0.729564 B\n0.729564 0.270436 0.729564 B\n0.270436 0.729564 0.729564 B\n",
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"formula_full": "Mn3 Ni20 B6",
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{
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{
"id": "mp-1042667",
"created_at": "2022-09-04T14:42:13.914011Z",
"structure_string": "Mg1 Cu3 Sb4 O12\n1.0\n-3.904281 3.904281 3.904281\n3.904281 -3.904281 3.904281\n3.904281 3.904281 -3.904281\nMg Cu Sb O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.298453 0.126805 0.828351 O\n0.701547 0.873195 0.171649 O\n0.701547 0.529898 0.828351 O\n0.470102 0.171649 0.298453 O\n0.171649 0.298453 0.470102 O\n0.828351 0.298453 0.126805 O\n0.873195 0.171649 0.701547 O\n0.828351 0.701547 0.529898 O\n0.298453 0.470102 0.171649 O\n0.529898 0.828351 0.701547 O\n0.171649 0.701547 0.873195 O\n0.126805 0.828351 0.298453 O\n",
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{
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"structure_string": "Mn1 Al12 Fe1\n1.0\n3.760573 3.248166 0.000000\n-3.760573 3.248166 0.000000\n0.000000 0.000000 8.731239\nMn Al Fe\n1 12 1\ndirect\n0.539488 0.539488 0.750000 Mn\n0.968052 0.605182 0.250000 Al\n0.392192 0.029821 0.750000 Al\n0.029821 0.392192 0.750000 Al\n0.605182 0.968052 0.250000 Al\n0.676069 0.326903 0.498036 Al\n0.676069 0.326903 0.001964 Al\n0.326903 0.676069 0.498036 Al\n0.326903 0.676069 0.001964 Al\n0.143739 0.143739 0.400862 Al\n0.857195 0.857195 0.599398 Al\n0.143739 0.143739 0.099138 Al\n0.857195 0.857195 0.900602 Al\n0.457454 0.457454 0.250000 Fe\n",
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"formula_full": "Mn1 Al12 Fe1",
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{
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"structure_string": "Ba2 Y1 W3 O8\n1.0\n4.119774 0.000000 0.000000\n0.000000 4.119774 0.000000\n0.000000 0.000000 11.998091\nBa Y W O\n2 1 3 8\ndirect\n0.500000 0.500000 0.184390 Ba\n0.500000 0.500000 0.815610 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.396748 W\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.603252 W\n0.000000 0.500000 0.360876 O\n0.500000 0.000000 0.360876 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.161140 O\n0.000000 0.500000 0.639124 O\n0.500000 0.000000 0.639124 O\n0.000000 0.000000 0.838860 O\n0.000000 0.500000 0.000000 O\n",
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{
"id": "mp-1061691",
"created_at": "2022-09-04T14:42:13.931461Z",
"structure_string": "Mg1 Ni2\n1.0\n-1.414566 1.414566 4.805561\n1.414566 -1.414566 4.805561\n1.414566 1.414566 -4.805561\nMg Ni\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.322032 0.322032 0.000000 Ni\n0.677968 0.677968 0.000000 Ni\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"Ni"
],
"chemical_system": "Mg-Ni",
"density": 6.117067862056031,
"density_atomic": 0.07799571404238788,
"volume": 38.463651968999315,
"volume_molar": 7.7211175433655015,
"formula_full": "Mg1 Ni2",
"formula_reduced": "MgNi2",
"formula_anonymous": "AB2",
"energy": -13.28527311,
"energy_per_atom": -4.42842437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -13.28527311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081431,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.762000Z",
"spacegroup": 139
},
{
"id": "mp-1219790",
"created_at": "2022-09-04T14:42:00.327236Z",
"structure_string": "Rb2 Ir12 O24\n1.0\n-5.122303 5.122303 4.788993\n5.122303 -5.122303 4.788993\n5.122303 5.122303 -4.788993\nRb Ir O\n2 12 24\ndirect\n0.776531 0.776531 0.000000 Rb\n0.223469 0.223469 0.000000 Rb\n0.315135 0.830812 0.813187 Ir\n0.648523 0.164417 0.812940 Ir\n0.982374 0.498051 0.813187 Ir\n0.017626 0.501949 0.186813 Ir\n0.351477 0.835583 0.187060 Ir\n0.684865 0.169188 0.186813 Ir\n0.835583 0.648523 0.484107 Ir\n0.169188 0.982374 0.484323 Ir\n0.501949 0.315135 0.484323 Ir\n0.498051 0.684865 0.515677 Ir\n0.830812 0.017626 0.515677 Ir\n0.164417 0.351477 0.515893 Ir\n0.788479 0.490996 0.613179 O\n0.122183 0.824700 0.613179 O\n0.455244 0.156205 0.611449 O\n0.877817 0.175300 0.386821 O\n0.211521 0.509004 0.386821 O\n0.544756 0.843795 0.388551 O\n0.509004 0.122183 0.297484 O\n0.843795 0.455244 0.299038 O\n0.175300 0.788479 0.297484 O\n0.156205 0.544756 0.700962 O\n0.490996 0.877817 0.702516 O\n0.824700 0.211521 0.702516 O\n0.510487 0.873972 0.051635 O\n0.844547 0.206168 0.050714 O\n0.177664 0.541149 0.051635 O\n0.155453 0.793832 0.949286 O\n0.489513 0.126028 0.948365 O\n0.822336 0.458851 0.948365 O\n0.126028 0.177664 0.636515 O\n0.458851 0.510487 0.636515 O\n0.793832 0.844547 0.638379 O\n0.541149 0.489513 0.363485 O\n0.873972 0.822336 0.363485 O\n0.206168 0.155453 0.361621 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"Ir",
"O"
],
"chemical_system": "Ir-O-Rb",
"density": 9.453920573182886,
"density_atomic": 0.075604713770097,
"volume": 502.61416392042037,
"volume_molar": 7.9652980081539075,
"formula_full": "Rb2 Ir12 O24",
"formula_reduced": "Rb(IrO2)6",
"formula_anonymous": "AB6C12",
"energy": -274.67933332,
"energy_per_atom": -7.228403508421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.19133332,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.7059833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.978000Z",
"spacegroup": 87
},
{
"id": "mp-1246074",
"created_at": "2022-09-04T14:42:13.995531Z",
"structure_string": "Ca16 Ru4 N16\n1.0\n11.527586 0.000000 0.000000\n0.000000 3.526321 0.000000\n0.000000 0.000000 15.159274\nCa Ru N\n16 4 16\ndirect\n0.986386 0.250000 0.184017 Ca\n0.486386 0.250000 0.315983 Ca\n0.013614 0.750000 0.815983 Ca\n0.513614 0.750000 0.684017 Ca\n0.872483 0.250000 0.981914 Ca\n0.372483 0.250000 0.518086 Ca\n0.127517 0.750000 0.018086 Ca\n0.627517 0.750000 0.481914 Ca\n0.377995 0.250000 0.942358 Ca\n0.877995 0.250000 0.557642 Ca\n0.622005 0.750000 0.057642 Ca\n0.122005 0.750000 0.442358 Ca\n0.241751 0.250000 0.731057 Ca\n0.741751 0.250000 0.768943 Ca\n0.758249 0.750000 0.268943 Ca\n0.258249 0.750000 0.231057 Ca\n0.430679 0.250000 0.130949 Ru\n0.930679 0.250000 0.369051 Ru\n0.569321 0.750000 0.869051 Ru\n0.069321 0.750000 0.630949 Ru\n0.678747 0.250000 0.367079 N\n0.178747 0.250000 0.132921 N\n0.321253 0.750000 0.632921 N\n0.821253 0.750000 0.867079 N\n0.160483 0.250000 0.879729 N\n0.660483 0.250000 0.620271 N\n0.839517 0.750000 0.120271 N\n0.339517 0.750000 0.379729 N\n0.055627 0.250000 0.920167 N\n0.555627 0.250000 0.579833 N\n0.944373 0.750000 0.079833 N\n0.444373 0.750000 0.420167 N\n0.775388 0.250000 0.413951 N\n0.275388 0.250000 0.086049 N\n0.224612 0.750000 0.586049 N\n0.724612 0.750000 0.913951 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"Ru",
"N"
],
"chemical_system": "Ca-N-Ru",
"density": 3.4212864299318704,
"density_atomic": 0.05842031355653324,
"volume": 616.2240119639697,
"volume_molar": 10.308299277052638,
"formula_full": "Ca16 Ru4 N16",
"formula_reduced": "Ca4RuN4",
"formula_anonymous": "AB4C4",
"energy": -219.39614698,
"energy_per_atom": -6.094337416111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.62014698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0438242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.157000Z",
"spacegroup": 62
}
]
}