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{
"id": "mp-540611",
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"structure_string": "Rb4 Nd4 P16 O48\n1.0\n9.170618 0.000000 0.000000\n0.000000 10.646891 0.000000\n0.000000 7.500671 10.694775\nRb Nd P O\n4 4 16 48\ndirect\n0.070848 0.759399 0.041469 Rb\n0.570848 0.240601 0.458531 Rb\n0.929152 0.240601 0.958531 Rb\n0.429152 0.759399 0.541469 Rb\n0.726738 0.684602 0.815918 Nd\n0.226738 0.315398 0.684082 Nd\n0.273262 0.315398 0.184082 Nd\n0.773262 0.684602 0.315918 Nd\n0.972547 0.026158 0.724691 P\n0.472547 0.973842 0.775309 P\n0.027453 0.973842 0.275309 P\n0.527453 0.026158 0.224691 P\n0.172829 0.679860 0.359003 P\n0.672829 0.320140 0.140997 P\n0.827171 0.320140 0.640997 P\n0.327171 0.679860 0.859003 P\n0.405665 0.615322 0.239860 P\n0.905665 0.384678 0.260140 P\n0.594335 0.384678 0.760140 P\n0.094335 0.615322 0.739860 P\n0.602999 0.801441 0.021091 P\n0.102999 0.198559 0.478909 P\n0.397001 0.198559 0.978909 P\n0.897001 0.801441 0.521091 P\n0.293049 0.724712 0.251539 O\n0.793049 0.275288 0.248461 O\n0.706951 0.275288 0.748461 O\n0.206951 0.724712 0.751539 O\n0.916999 0.932247 0.214047 O\n0.416999 0.067753 0.285953 O\n0.083001 0.067753 0.785953 O\n0.583001 0.932247 0.714047 O\n0.321615 0.486448 0.252531 O\n0.821615 0.513552 0.247469 O\n0.678385 0.513552 0.747469 O\n0.178385 0.486448 0.752531 O\n0.034783 0.637943 0.323708 O\n0.534783 0.362057 0.176292 O\n0.965217 0.362057 0.676292 O\n0.465217 0.637943 0.823708 O\n0.035132 0.423395 0.176548 O\n0.535132 0.576605 0.323452 O\n0.964868 0.576605 0.823452 O\n0.464868 0.423395 0.676548 O\n0.905221 0.869823 0.804171 O\n0.405221 0.130177 0.695829 O\n0.094779 0.130177 0.195829 O\n0.594779 0.869823 0.304171 O\n0.655290 0.699455 0.984176 O\n0.155290 0.300545 0.515824 O\n0.344710 0.300545 0.015824 O\n0.844710 0.699455 0.484176 O\n0.342534 0.846612 0.835707 O\n0.842534 0.153388 0.664293 O\n0.657466 0.153388 0.164293 O\n0.157466 0.846612 0.335707 O\n0.449283 0.737260 0.095608 O\n0.949283 0.262740 0.404392 O\n0.550717 0.262740 0.904392 O\n0.050717 0.737260 0.595608 O\n0.739897 0.424212 0.014075 O\n0.239897 0.575788 0.485925 O\n0.260103 0.575788 0.985925 O\n0.760103 0.424212 0.514075 O\n0.794128 0.837902 0.590134 O\n0.294128 0.162098 0.909866 O\n0.205872 0.162098 0.409866 O\n0.705872 0.837902 0.090134 O\n0.041277 0.041711 0.603053 O\n0.541277 0.958289 0.896947 O\n0.958723 0.958289 0.396947 O\n0.458723 0.041711 0.103053 O\n",
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"formula_full": "Rb4 Nd4 P16 O48",
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"spacegroup": 14
},
{
"id": "mp-1210470",
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"structure_string": "Rb4 Nd4 S8 O48\n1.0\n20.286227 0.000000 0.000000\n0.000000 6.352675 0.000000\n0.000000 0.585849 8.953279\nRb Nd S O\n4 4 8 48\ndirect\n0.211939 0.838525 0.634866 Rb\n0.788061 0.161475 0.365134 Rb\n0.711939 0.161475 0.865134 Rb\n0.288061 0.838525 0.134866 Rb\n0.364186 0.374248 0.791305 Nd\n0.635814 0.625752 0.208695 Nd\n0.864186 0.625752 0.708695 Nd\n0.135814 0.374248 0.291305 Nd\n0.218682 0.375873 0.908323 S\n0.781318 0.624127 0.091677 S\n0.718682 0.624127 0.591677 S\n0.281318 0.375873 0.408323 S\n0.428998 0.809879 0.778452 S\n0.571002 0.190121 0.221548 S\n0.928998 0.190121 0.721548 S\n0.071002 0.809879 0.278452 S\n0.127172 0.185464 0.537800 O\n0.872828 0.814536 0.462200 O\n0.627172 0.814536 0.962200 O\n0.372828 0.185464 0.037800 O\n0.423890 0.649984 0.910036 O\n0.576110 0.350016 0.089964 O\n0.923890 0.350016 0.589964 O\n0.076110 0.649984 0.410036 O\n0.760756 0.816687 0.616827 O\n0.239244 0.183313 0.383173 O\n0.260756 0.183313 0.883173 O\n0.739244 0.816687 0.116827 O\n0.475680 0.309413 0.637518 O\n0.524320 0.690587 0.362482 O\n0.975680 0.690587 0.862482 O\n0.024320 0.309413 0.137518 O\n0.078283 0.785997 0.823280 O\n0.921717 0.214003 0.176720 O\n0.578283 0.214003 0.676720 O\n0.421717 0.785997 0.323280 O\n0.165536 0.400012 0.799589 O\n0.834464 0.599988 0.200411 O\n0.665536 0.599988 0.700411 O\n0.334464 0.400012 0.299589 O\n0.387032 0.721134 0.659006 O\n0.612968 0.278866 0.340994 O\n0.887032 0.278866 0.840994 O\n0.112968 0.721134 0.159006 O\n0.305932 0.357540 0.564422 O\n0.694068 0.642460 0.435578 O\n0.805932 0.642460 0.935578 O\n0.194068 0.357540 0.064422 O\n0.267015 0.558294 0.890029 O\n0.732985 0.441706 0.109971 O\n0.767015 0.441706 0.609971 O\n0.232985 0.558294 0.390029 O\n0.496419 0.852384 0.733833 O\n0.503581 0.147616 0.266167 O\n0.996419 0.147616 0.766167 O\n0.003581 0.852384 0.233833 O\n0.027934 0.695433 0.775834 O\n0.972066 0.304567 0.224166 O\n0.527934 0.304567 0.724166 O\n0.472066 0.695433 0.275834 O\n0.394851 0.011943 0.819805 O\n0.605149 0.988057 0.180195 O\n0.894851 0.988057 0.680195 O\n0.105149 0.011943 0.319805 O\n",
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],
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"formula_full": "Rb4 Nd4 S8 O48",
"formula_reduced": "RbNd(SO6)2",
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"updated_at": "2021-11-28T01:36:24.732000Z",
"spacegroup": 14
},
{
"id": "mp-1194243",
"created_at": "2022-09-04T14:47:04.615494Z",
"structure_string": "Rb2 Nd2 Se4 O22\n1.0\n5.722970 0.000000 0.000000\n-2.098422 6.966171 0.000000\n-2.590132 -2.240001 14.279427\nRb Nd Se O\n2 2 4 22\ndirect\n0.694524 0.225479 0.611546 Rb\n0.305476 0.774521 0.388454 Rb\n0.952279 0.693846 0.833108 Nd\n0.047721 0.306154 0.166892 Nd\n0.343388 0.593360 0.643438 Se\n0.656612 0.406640 0.356562 Se\n0.971793 0.209633 0.912874 Se\n0.028207 0.790367 0.087126 Se\n0.613684 0.583088 0.710106 O\n0.386316 0.416912 0.289894 O\n0.158146 0.620810 0.718987 O\n0.841854 0.379190 0.281013 O\n0.407790 0.783058 0.587733 O\n0.592210 0.216942 0.412267 O\n0.211203 0.380323 0.575267 O\n0.788797 0.619677 0.424733 O\n0.851509 0.184378 0.008474 O\n0.148491 0.815622 0.991526 O\n0.863396 0.998788 0.838393 O\n0.136604 0.001212 0.161607 O\n0.286023 0.283499 0.941140 O\n0.713977 0.716501 0.058860 O\n0.866408 0.368425 0.855671 O\n0.133592 0.631575 0.144329 O\n0.581107 0.674905 0.909398 O\n0.418893 0.325095 0.090602 O\n0.115157 0.025834 0.666172 O\n0.884843 0.974166 0.333828 O\n0.282159 0.052845 0.736631 O\n0.717841 0.947155 0.263369 O\n",
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],
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"formula_full": "Rb2 Nd2 Se4 O22",
"formula_reduced": "RbNdSe2O11",
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},
{
"id": "mp-558850",
"created_at": "2022-09-04T14:46:34.286030Z",
"structure_string": "Rb2 Nd2 W4 O16\n1.0\n5.455074 5.520912 0.000000\n-5.455074 5.520912 0.000000\n0.000000 4.888408 5.810019\nRb Nd W O\n2 2 4 16\ndirect\n0.201755 0.798245 0.750000 Rb\n0.798245 0.201755 0.250000 Rb\n0.775256 0.224744 0.750000 Nd\n0.224744 0.775256 0.250000 Nd\n0.697127 0.687322 0.780695 W\n0.687322 0.697127 0.280695 W\n0.302873 0.312678 0.219305 W\n0.312678 0.302873 0.719305 W\n0.371987 0.587016 0.472092 O\n0.052037 0.217603 0.808366 O\n0.378838 0.067682 0.865436 O\n0.067682 0.378838 0.365436 O\n0.623377 0.748339 0.560584 O\n0.251661 0.376623 0.939416 O\n0.932318 0.621162 0.634564 O\n0.628013 0.412984 0.527908 O\n0.217603 0.052037 0.308366 O\n0.947963 0.782397 0.191634 O\n0.587016 0.371987 0.972092 O\n0.621162 0.932318 0.134564 O\n0.376623 0.251661 0.439416 O\n0.748339 0.623377 0.060584 O\n0.782397 0.947963 0.691634 O\n0.412984 0.628013 0.027908 O\n",
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],
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},
{
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"structure_string": "Rb2 Ni1 Ag1 F6\n1.0\n6.061305 0.000000 0.000000\n3.030653 5.249244 0.000000\n3.030653 1.749748 4.949035\nRb Ni Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ag\n0.226961 0.773039 0.226961 F\n0.773039 0.773039 0.226961 F\n0.773039 0.226961 0.773039 F\n0.773039 0.226961 0.226961 F\n0.226961 0.773039 0.773039 F\n0.226961 0.226961 0.773039 F\n",
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},
{
"id": "mp-1110586",
"created_at": "2022-09-04T14:44:20.387246Z",
"structure_string": "Rb2 Ni1 Au1 F6\n1.0\n6.098771 0.000000 0.000000\n3.049386 5.281691 0.000000\n3.049386 1.760564 4.979626\nRb Ni Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Au\n0.227735 0.772265 0.227735 F\n0.772265 0.772265 0.227735 F\n0.772265 0.227735 0.772265 F\n0.772265 0.227735 0.227735 F\n0.227735 0.772265 0.772265 F\n0.227735 0.227735 0.772265 F\n",
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],
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"density_atomic": 0.06234303745060065,
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"formula_full": "Rb2 Ni1 Au1 F6",
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"spacegroup": 225
},
{
"id": "mp-14529",
"created_at": "2022-09-04T14:43:08.788622Z",
"structure_string": "Rb8 Ni8 Mo12 O48\n1.0\n9.394662 0.000000 0.000000\n0.000000 7.098792 0.000000\n0.000000 6.525848 19.301762\nRb Ni Mo O\n8 8 12 48\ndirect\n0.478517 0.517435 0.763579 Rb\n0.461483 0.190367 0.091749 Rb\n0.038517 0.190367 0.591749 Rb\n0.538517 0.809633 0.908251 Rb\n0.021483 0.517435 0.263579 Rb\n0.521483 0.482565 0.236421 Rb\n0.961483 0.809633 0.408251 Rb\n0.978517 0.482565 0.736421 Rb\n0.359567 0.730735 0.363544 Ni\n0.859567 0.269265 0.136456 Ni\n0.140433 0.730735 0.863544 Ni\n0.640433 0.269265 0.636456 Ni\n0.424963 0.074875 0.558461 Ni\n0.924963 0.925125 0.941539 Ni\n0.575037 0.925125 0.441539 Ni\n0.075037 0.074875 0.058461 Ni\n0.156939 0.589911 0.037412 Mo\n0.343061 0.589911 0.537412 Mo\n0.843061 0.410089 0.962588 Mo\n0.656939 0.410089 0.462588 Mo\n0.720100 0.801234 0.598113 Mo\n0.220100 0.198766 0.901887 Mo\n0.279900 0.198766 0.401887 Mo\n0.779900 0.801234 0.098113 Mo\n0.832721 0.949844 0.774615 Mo\n0.332721 0.050156 0.725385 Mo\n0.167279 0.050156 0.225385 Mo\n0.667279 0.949844 0.274615 Mo\n0.748625 0.370040 0.042768 O\n0.248625 0.629960 0.457232 O\n0.251375 0.629960 0.957232 O\n0.751375 0.370040 0.542768 O\n0.953872 0.639620 0.934349 O\n0.453872 0.360380 0.565651 O\n0.046128 0.360380 0.065651 O\n0.546128 0.639620 0.434349 O\n0.947373 0.189283 0.963925 O\n0.447373 0.810717 0.536075 O\n0.052627 0.810717 0.036075 O\n0.552627 0.189283 0.463925 O\n0.708277 0.440231 0.901649 O\n0.208277 0.559769 0.598351 O\n0.291723 0.559769 0.098351 O\n0.791723 0.440231 0.401649 O\n0.610955 0.998482 0.614029 O\n0.110955 0.001518 0.885971 O\n0.657314 0.553154 0.644228 O\n0.389045 0.001518 0.385971 O\n0.744473 0.842815 0.506492 O\n0.244473 0.157185 0.993508 O\n0.255527 0.157185 0.493508 O\n0.755527 0.842815 0.006492 O\n0.891572 0.822222 0.629335 O\n0.391572 0.177778 0.870665 O\n0.108428 0.177778 0.370665 O\n0.608428 0.822222 0.129335 O\n0.495044 0.831649 0.280113 O\n0.995044 0.168351 0.219887 O\n0.504956 0.168351 0.719887 O\n0.004956 0.831649 0.780113 O\n0.799497 0.776173 0.272550 O\n0.299497 0.223827 0.227450 O\n0.200503 0.223827 0.727450 O\n0.700503 0.776173 0.772550 O\n0.693006 0.019097 0.351999 O\n0.193006 0.980903 0.148001 O\n0.306994 0.980903 0.648001 O\n0.806994 0.019097 0.851999 O\n0.681350 0.169356 0.197512 O\n0.181350 0.830644 0.302488 O\n0.318650 0.830644 0.802488 O\n0.818650 0.169356 0.697512 O\n0.842686 0.553154 0.144228 O\n0.342686 0.446846 0.355772 O\n0.157314 0.446846 0.855772 O\n0.889045 0.998482 0.114029 O\n",
"nsites": 76,
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"elements": [
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],
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"density_atomic": 0.05904063571864281,
"volume": 1287.2490120563193,
"volume_molar": 10.19999308391328,
"formula_full": "Rb8 Ni8 Mo12 O48",
"formula_reduced": "Rb2Ni2(MoO4)3",
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"chemical_system": "Ni-O-Rb-S",
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"density_atomic": 0.055170282659131556,
"volume": 688.7766052384072,
"volume_molar": 10.915551760370107,
"formula_full": "Rb4 Ni2 S4 O28",
"formula_reduced": "Rb2Ni(SO7)2",
"formula_anonymous": "AB2C2D14",
"energy": -205.26258197,
"energy_per_atom": -5.401646893947369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.94458197,
"band_gap": 0.0266999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9931773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.242000Z",
"spacegroup": 14
}
]
}